ZINC00000511 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.3549 -1.6374 -8.3439 C 0 0 0 0 0 0 -1.5200 -1.6003 -7.0579 C 0 0 0 0 0 0 -1.0122 -0.1851 -6.7273 C 0 0 0 0 0 0 -0.2007 -0.1099 -5.4302 C 0 0 0 0 0 0 0.1451 -1.1272 -4.8284 O 0 0 0 0 0 0 0.1464 1.3025 -4.9148 C 0 0 2 0 0 0 0.1851 1.9438 -5.7957 H 0 0 0 0 0 0 1.5180 1.3393 -4.1832 C 0 0 0 0 0 0 1.2315 1.5011 -2.6766 C 0 0 0 0 0 0 -0.2822 1.3126 -2.5544 C 0 0 2 0 0 0 -0.4475 0.2327 -2.5663 H 0 0 0 0 0 0 -0.8438 1.8901 -3.8660 C 0 0 2 0 0 0 -2.3367 1.4837 -3.9624 C 0 0 0 0 0 0 -3.1396 1.9543 -2.7288 C 0 0 0 0 0 0 -2.5176 1.4751 -1.3856 C 0 0 1 0 0 0 -2.5723 0.3848 -1.4113 H 0 0 0 0 0 0 -0.9982 1.8408 -1.2941 C 0 0 1 0 0 0 -0.8838 2.9225 -1.2660 H 0 0 0 0 0 0 -0.3534 1.2872 -0.0032 C 0 0 0 0 0 0 -1.1271 1.6890 1.2630 C 0 0 0 0 0 0 -2.5947 1.2686 1.1133 C 0 0 2 0 0 0 -2.5858 0.1880 0.9488 H 0 0 0 0 0 0 -3.2951 1.9258 -0.1072 C 0 0 2 0 0 0 -4.7370 1.4292 -0.0661 C 0 0 0 0 0 0 -5.3658 1.1045 1.0845 C 0 0 0 0 0 0 -4.7099 1.2437 2.3832 C 0 0 0 0 0 0 -5.2951 1.2195 3.4593 O 0 0 0 0 0 0 -3.3815 1.4389 2.3302 N 0 0 0 0 0 0 -3.3545 3.4703 0.0193 C 0 0 0 0 0 0 -0.7369 3.4389 -3.9642 C 0 0 0 0 0 0 -3.2349 -0.9985 -8.2636 H 0 0 0 0 0 0 -1.7731 -1.3026 -9.2033 H 0 0 0 0 0 0 -2.6999 -2.6506 -8.5529 H 0 0 0 0 0 0 -0.6730 -2.2812 -7.1579 H 0 0 0 0 0 0 -2.1183 -1.9792 -6.2276 H 0 0 0 0 0 0 -1.8551 0.5002 -6.6445 H 0 0 0 0 0 0 -0.3852 0.1821 -7.5395 H 0 0 0 0 0 0 2.1135 0.4433 -4.3668 H 0 0 0 0 0 0 2.1155 2.1778 -4.5415 H 0 0 0 0 0 0 1.7805 0.7732 -2.0778 H 0 0 0 0 0 0 1.5256 2.4947 -2.3365 H 0 0 0 0 0 0 -2.4410 0.3996 -4.0217 H 0 0 0 0 0 0 -2.7852 1.8835 -4.8726 H 0 0 0 0 0 0 -4.1556 1.5777 -2.8331 H 0 0 0 0 0 0 -3.2312 3.0385 -2.7426 H 0 0 0 0 0 0 -0.3030 0.1988 -0.0614 H 0 0 0 0 0 0 0.6771 1.6338 0.0807 H 0 0 0 0 0 0 -0.6805 1.1981 2.1284 H 0 0 0 0 0 0 -1.0414 2.7611 1.4397 H 0 0 0 0 0 0 -5.2720 1.3305 -0.9965 H 0 0 0 0 0 0 -6.3897 0.7630 1.0594 H 0 0 0 0 0 0 -2.9052 1.5768 3.2069 H 0 0 0 0 0 0 -3.9453 3.9163 -0.7799 H 0 0 0 0 0 0 -3.8230 3.7759 0.9552 H 0 0 0 0 0 0 -2.3738 3.9407 -0.0046 H 0 0 0 0 0 0 -1.2841 3.9624 -3.1831 H 0 0 0 0 0 0 0.2924 3.7917 -3.9054 H 0 0 0 0 0 0 -1.1349 3.7929 -4.9155 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 12 1 0 0 0 6 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 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 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 14 45 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 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 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 29 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 28 1 0 0 0 28 52 1 0 0 0 29 53 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 58 1 0 0 0 M END > ZINC00000511 > 6_R_4_12_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_30 > 15_S_23_17_14_16 > 17_S_15_10_19_18 > 21_R_28_23_20_22 > 23_R_21_15_24_29 > 41.087 > 9.20593e-05 > 1 > 6_R_4_12_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_30 > 15_S_23_17_14_16 > 17_S_15_10_19_18 > 21_R_28_23_20_22 > 23_R_21_15_24_29 > 6_R_4_12_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_30 > 15_S_23_17_14_16 > 17_S_15_10_19_18 > 21_R_28_23_20_22 > 23_R_21_15_24_29 > ZINC00000511-0 $$$$ ZINC00005796 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.9107 -0.8409 1.1216 C 0 0 0 0 0 0 -2.5705 -0.3074 1.6767 C 0 0 2 0 0 0 -1.8073 -1.0607 1.4772 H 0 0 0 0 0 0 -2.7156 -0.1744 3.1865 C 0 0 0 0 0 0 -2.4289 -1.1097 3.9901 N 0 0 0 0 0 0 -2.6745 -0.6398 5.3153 O 0 0 0 0 0 0 -2.1272 1.0324 1.0063 C 0 0 2 0 0 0 -2.8687 1.7729 1.3133 H 0 0 0 0 0 0 -2.1820 0.9792 -0.5480 C 0 0 0 0 0 0 -0.8882 1.5980 -1.0821 C 0 0 0 0 0 0 0.0888 1.2721 0.0383 C 0 0 2 0 0 0 0.2236 0.1881 0.0020 H 0 0 0 0 0 0 -0.6935 1.5985 1.3252 C 0 0 2 0 0 0 0.1176 0.9872 2.4946 C 0 0 0 0 0 0 1.5775 1.4955 2.5356 C 0 0 0 0 0 0 2.3366 1.3089 1.1916 C 0 0 1 0 0 0 2.3910 0.2297 1.0364 H 0 0 0 0 0 0 1.5063 1.8798 -0.0061 C 0 0 1 0 0 0 1.4164 2.9594 0.0878 H 0 0 0 0 0 0 2.2024 1.6101 -1.3575 C 0 0 0 0 0 0 3.6587 2.0946 -1.3691 C 0 0 0 0 0 0 4.3999 1.4765 -0.1983 C 0 0 0 0 0 0 5.3993 0.5938 -0.4126 C 0 0 0 0 0 0 5.9707 -0.1992 0.6794 C 0 0 0 0 0 0 7.0047 -0.8520 0.5647 O 0 0 0 0 0 0 5.1981 -0.2266 1.9914 C 0 0 0 0 0 0 4.6921 1.1831 2.3112 C 0 0 0 0 0 0 3.8186 1.8224 1.1875 C 0 0 2 0 0 0 3.8876 3.3521 1.4260 C 0 0 0 0 0 0 -0.8607 3.1234 1.5803 C 0 0 0 0 0 0 -3.8518 -1.1159 0.0701 H 0 0 0 0 0 0 -4.2250 -1.7405 1.6537 H 0 0 0 0 0 0 -4.7072 -0.1035 1.2278 H 0 0 0 0 0 0 -3.0880 0.7973 3.5259 H 0 0 0 0 0 0 -2.4518 -1.3958 5.8409 H 0 0 0 0 0 0 -2.2069 -0.0529 -0.8968 H 0 0 0 0 0 0 -3.0665 1.4753 -0.9492 H 0 0 0 0 0 0 -0.9877 2.6742 -1.2236 H 0 0 0 0 0 0 -0.5948 1.1626 -2.0379 H 0 0 0 0 0 0 0.1398 -0.0999 2.4110 H 0 0 0 0 0 0 -0.3542 1.2129 3.4512 H 0 0 0 0 0 0 2.0771 0.9501 3.3338 H 0 0 0 0 0 0 1.5950 2.5402 2.8402 H 0 0 0 0 0 0 2.1798 0.5405 -1.5717 H 0 0 0 0 0 0 1.6573 2.0966 -2.1668 H 0 0 0 0 0 0 4.1320 1.8178 -2.3121 H 0 0 0 0 0 0 3.7070 3.1818 -1.3158 H 0 0 0 0 0 0 5.7424 0.3711 -1.4113 H 0 0 0 0 0 0 4.3678 -0.9265 1.9015 H 0 0 0 0 0 0 5.8494 -0.5913 2.7858 H 0 0 0 0 0 0 4.1946 1.1918 3.2781 H 0 0 0 0 0 0 5.5791 1.8006 2.4668 H 0 0 0 0 0 0 3.2509 3.9283 0.7583 H 0 0 0 0 0 0 3.5941 3.6121 2.4429 H 0 0 0 0 0 0 4.9029 3.7247 1.2847 H 0 0 0 0 0 0 -1.4183 3.6184 0.7858 H 0 0 0 0 0 0 -1.4119 3.2980 2.5049 H 0 0 0 0 0 0 0.0817 3.6575 1.6785 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 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 13 1 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 10 39 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 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 28 1 0 0 0 16 18 1 0 0 0 18 19 1 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 21 46 1 0 0 0 21 47 1 0 0 0 22 28 1 0 0 0 22 23 2 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 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 29 1 0 0 0 29 53 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 58 1 0 0 0 M END > ZINC00005796 > 2_S_4_7_1_3 > 7_S_13_2_9_8 > 11_S_13_18_10_12 > 13_S_7_11_14_30 > 16_S_28_18_15_17 > 18_S_16_11_20_19 > 28_R_22_16_27_29 > 54.0497 > 0.000105365 > 1 > 2_S_4_7_1_3 > 7_S_13_2_9_8 > 11_S_13_18_10_12 > 13_S_7_11_14_30 > 16_S_28_18_15_17 > 18_S_16_11_20_19 > 28_R_22_16_27_29 > 2_S_4_7_1_3 > 7_S_13_2_9_8 > 11_S_13_18_10_12 > 13_S_7_11_14_30 > 16_S_28_18_15_17 > 18_S_16_11_20_19 > 28_R_22_16_27_29 > ZINC00005796-1 $$$$ ZINC00012190 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 8.3679 3.6052 -0.0911 C 0 0 0 0 0 0 8.1081 5.1316 -0.0694 C 0 0 0 0 0 0 8.8018 5.6932 -1.3319 C 0 0 0 0 0 0 8.8018 5.6576 1.2082 C 0 0 0 0 0 0 6.5941 5.4928 -0.0646 C 0 0 0 0 0 0 5.6240 4.4619 -0.0784 C 0 0 0 0 0 0 4.2444 4.7365 -0.0745 C 0 0 0 0 0 0 3.8164 6.0775 -0.0623 C 0 0 0 0 0 0 4.7346 7.1555 -0.0466 C 0 0 0 0 0 0 6.1277 6.8417 -0.0470 C 0 0 0 0 0 0 7.0416 7.8521 -0.0314 O 0 0 0 0 0 0 4.2099 8.6212 -0.0318 C 0 0 0 0 0 0 2.6639 8.7162 -0.0348 C 0 0 0 0 0 0 4.6745 9.3556 1.2455 C 0 0 0 0 0 0 4.6817 9.3838 -1.2897 C 0 0 0 0 0 0 3.2822 3.6283 -0.0866 C 0 0 0 0 0 0 3.5803 2.3656 -0.4274 N 0 0 0 0 0 0 2.4867 1.5156 -0.3406 N 0 0 0 0 0 0 1.3889 2.1556 0.0675 C 0 0 0 0 0 0 1.5964 3.8677 0.3849 S 0 0 0 0 0 0 0.1546 1.5529 0.2430 N 0 0 0 0 0 0 -0.1151 0.2528 0.0302 C 0 0 0 0 0 0 -0.4004 -0.8553 -0.1373 N 0 0 0 0 0 0 7.9492 3.1334 -0.9813 H 0 0 0 0 0 0 9.4354 3.3814 -0.0953 H 0 0 0 0 0 0 7.9508 3.1083 0.7861 H 0 0 0 0 0 0 8.7939 6.7787 -1.3972 H 0 0 0 0 0 0 9.8490 5.3915 -1.3757 H 0 0 0 0 0 0 8.3211 5.3171 -2.2362 H 0 0 0 0 0 0 8.3214 5.2565 2.1018 H 0 0 0 0 0 0 9.8491 5.3550 1.2433 H 0 0 0 0 0 0 8.7937 6.7409 1.3036 H 0 0 0 0 0 0 5.9111 3.4232 -0.0899 H 0 0 0 0 0 0 2.7571 6.2623 -0.0736 H 0 0 0 0 0 0 7.9229 7.5142 -0.0413 H 0 0 0 0 0 0 2.2257 8.2395 0.8428 H 0 0 0 0 0 0 2.3308 9.7547 -0.0225 H 0 0 0 0 0 0 2.2306 8.2625 -0.9270 H 0 0 0 0 0 0 5.7558 9.4639 1.3030 H 0 0 0 0 0 0 4.2627 10.3636 1.2981 H 0 0 0 0 0 0 4.3552 8.8233 2.1419 H 0 0 0 0 0 0 4.3673 8.8715 -2.1994 H 0 0 0 0 0 0 4.2700 10.3927 -1.3223 H 0 0 0 0 0 0 5.7632 9.4930 -1.3388 H 0 0 0 0 0 0 -0.5887 2.1547 0.5576 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 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 16 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 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 15 44 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 45 1 0 0 0 22 23 3 0 0 0 M END > ZINC00012190 > 1.78376 > 7.73674e-05 > 1 > ZINC00012190-2 $$$$ ZINC00016907 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.3510 5.4527 0.6159 C 0 0 0 0 0 0 -0.2195 4.0445 0.4978 O 0 0 0 0 0 0 1.0205 3.5208 0.1957 C 0 0 0 0 0 0 2.1771 4.3116 -0.0062 C 0 0 0 0 0 0 3.4114 3.7109 -0.3107 C 0 0 0 0 0 0 3.5255 2.3075 -0.4091 C 0 0 0 0 0 0 2.3642 1.5214 -0.2233 C 0 0 0 0 0 0 1.1131 2.1160 0.0764 C 0 0 0 0 0 0 -0.0506 1.4001 0.2750 O 0 0 0 0 0 0 -0.1035 0.0217 -0.0699 C 0 0 0 0 0 0 -0.1007 -0.2194 -1.5834 C 0 0 0 0 0 0 -0.7954 -1.5735 -1.7743 C 0 0 0 0 0 0 -1.6350 -1.8079 -0.5082 C 0 0 0 0 0 0 -1.4473 -0.5606 0.3623 C 0 0 0 0 0 0 4.8778 1.6667 -0.7414 C 0 0 0 0 0 0 5.9869 2.1698 0.2194 C 0 0 0 0 0 0 7.3544 1.5105 -0.0201 C 0 0 0 0 0 0 7.9122 1.8604 -1.7139 S 0 0 0 0 0 0 9.0994 1.0486 -2.0006 O 0 0 0 0 0 0 7.9341 3.3204 -1.8670 O 0 0 0 0 0 0 6.5145 1.2370 -2.6923 C 0 0 0 0 0 0 5.2106 1.9076 -2.2327 C 0 0 0 0 0 0 4.8494 0.2622 -0.5680 O 0 0 0 0 0 0 -1.3854 5.6969 0.8573 H 0 0 0 0 0 0 0.2758 5.8462 1.4172 H 0 0 0 0 0 0 -0.1039 5.9561 -0.3197 H 0 0 0 0 0 0 2.1427 5.3877 0.0629 H 0 0 0 0 0 0 4.2689 4.3475 -0.4741 H 0 0 0 0 0 0 2.4387 0.4516 -0.3241 H 0 0 0 0 0 0 0.6836 -0.5503 0.4234 H 0 0 0 0 0 0 -0.6869 0.5603 -2.0724 H 0 0 0 0 0 0 0.8975 -0.1978 -2.0204 H 0 0 0 0 0 0 -0.0554 -2.3678 -1.8811 H 0 0 0 0 0 0 -1.4088 -1.5776 -2.6762 H 0 0 0 0 0 0 -1.2691 -2.6902 0.0188 H 0 0 0 0 0 0 -2.6872 -1.9797 -0.7385 H 0 0 0 0 0 0 -1.4854 -0.7782 1.4301 H 0 0 0 0 0 0 -2.2407 0.1566 0.1458 H 0 0 0 0 0 0 6.1133 3.2477 0.1168 H 0 0 0 0 0 0 5.6856 2.0021 1.2537 H 0 0 0 0 0 0 7.3266 0.4289 0.0986 H 0 0 0 0 0 0 8.1149 1.9041 0.6511 H 0 0 0 0 0 0 6.4761 0.1558 -2.5704 H 0 0 0 0 0 0 6.7302 1.4511 -3.7367 H 0 0 0 0 0 0 4.3901 1.5426 -2.8514 H 0 0 0 0 0 0 5.2784 2.9795 -2.4241 H 0 0 0 0 0 0 4.6162 0.0876 0.3313 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 3 1 0 0 0 3 8 2 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 5 28 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 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 22 1 0 0 0 15 16 1 0 0 0 15 23 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 19 2 0 0 0 18 20 2 0 0 0 18 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 47 1 0 0 0 M END > ZINC00016907 > -56.7575 > 7.1087e-05 > 1 > ZINC00016907-3 $$$$ ZINC00022300 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.1791 0.0276 -0.5566 C 0 0 0 0 0 0 2.5713 0.9742 0.5182 C 0 0 1 0 0 0 1.6119 2.0191 -0.1269 C 0 0 0 0 0 0 0.1018 1.6343 -0.0688 C 0 0 0 0 0 0 -0.1125 0.0993 -0.0588 C 0 0 1 0 0 0 0.4257 -0.2565 -0.9321 H 0 0 0 0 0 0 0.5388 -0.5178 1.2166 C 0 0 2 0 0 0 -0.1242 -0.3560 2.0634 H 0 0 0 0 0 0 1.8183 0.2427 1.6371 C 0 0 1 0 0 0 1.4275 1.0473 2.2682 H 0 0 0 0 0 0 2.8852 -0.4102 2.5181 C 0 0 0 0 0 0 4.0286 0.5798 2.4475 C 0 0 0 0 0 0 5.0311 0.5533 3.2248 N 0 0 0 0 0 0 5.9093 1.6334 2.9021 O 0 0 0 0 0 0 3.7493 1.5754 1.3210 C 0 0 0 0 0 0 0.6292 -2.0422 1.0703 C 0 0 0 0 0 0 -0.6777 -2.5911 0.7041 N 0 0 0 0 0 0 -1.3595 -2.0235 -0.3736 C 0 0 0 0 0 0 -1.6995 -2.7646 -1.4518 C 0 0 0 0 0 0 -2.1627 -2.1385 -2.6934 C 0 0 0 0 0 0 -2.7118 -2.7605 -3.5998 O 0 0 0 0 0 0 -1.8841 -0.6500 -2.8520 C 0 0 0 0 0 0 -2.2519 0.0719 -1.5532 C 0 0 0 0 0 0 -1.5455 -0.4874 -0.2775 C 0 0 2 0 0 0 -2.4839 -0.1567 0.9116 C 0 0 0 0 0 0 -0.9474 -3.9375 1.1906 C 0 0 0 0 0 0 2.4497 -0.5503 -1.1144 H 0 0 0 0 0 0 3.7488 0.5977 -1.2913 H 0 0 0 0 0 0 3.8704 -0.6953 -0.1233 H 0 0 0 0 0 0 1.9034 2.1838 -1.1651 H 0 0 0 0 0 0 1.7271 2.9909 0.3545 H 0 0 0 0 0 0 -0.3942 2.1142 -0.9093 H 0 0 0 0 0 0 -0.3512 2.0602 0.8272 H 0 0 0 0 0 0 2.5474 -0.5457 3.5458 H 0 0 0 0 0 0 3.2159 -1.3717 2.1262 H 0 0 0 0 0 0 6.6067 1.5194 3.5327 H 0 0 0 0 0 0 3.4865 2.5319 1.7735 H 0 0 0 0 0 0 4.6360 1.7351 0.7062 H 0 0 0 0 0 0 1.3555 -2.3069 0.3009 H 0 0 0 0 0 0 0.9766 -2.4864 2.0038 H 0 0 0 0 0 0 -1.5246 -3.8286 -1.4817 H 0 0 0 0 0 0 -0.8296 -0.5092 -3.0878 H 0 0 0 0 0 0 -2.4635 -0.2598 -3.6888 H 0 0 0 0 0 0 -2.1120 1.1433 -1.6681 H 0 0 0 0 0 0 -3.3326 -0.0389 -1.4476 H 0 0 0 0 0 0 -2.5407 0.9170 1.0892 H 0 0 0 0 0 0 -3.4983 -0.5090 0.7230 H 0 0 0 0 0 0 -2.1924 -0.6351 1.8444 H 0 0 0 0 0 0 -0.7620 -4.0066 2.2631 H 0 0 0 0 0 0 -1.9893 -4.2103 1.0179 H 0 0 0 0 0 0 -0.3131 -4.6651 0.6832 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 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 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 5 24 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 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 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 36 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 17 26 1 0 0 0 18 24 1 0 0 0 18 19 2 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 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC00022300 > 2_S_9_15_3_1 > 5_S_24_7_4_6 > 7_S_16_5_9_8 > 9_R_2_7_11_10 > 24_R_18_5_23_25 > 56.5277 > 0.000114648 > 1 > 2_S_9_15_3_1 > 5_S_24_7_4_6 > 7_S_16_5_9_8 > 9_R_2_7_11_10 > 24_R_18_5_23_25 > 2_S_9_15_3_1 > 5_S_24_7_4_6 > 7_S_16_5_9_8 > 9_R_2_7_11_10 > 24_R_18_5_23_25 > ZINC00022300-4 $$$$ ZINC00023052 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.1544 6.7040 0.0999 C 0 0 0 0 0 0 -5.6173 5.2893 0.2924 C 0 0 0 0 0 0 -4.9803 4.0384 0.0345 C 0 0 0 0 0 0 -5.8477 3.0844 0.4779 C 0 0 0 0 0 0 -6.9627 3.6912 0.9554 O 0 0 0 0 0 0 -6.8070 5.0795 0.8343 N 0 0 0 0 0 0 -5.8107 1.5963 0.5293 C 0 0 0 0 0 0 -3.6955 3.7679 -0.5049 N 0 0 0 0 0 0 -3.0652 4.4402 -1.4779 C 0 0 0 0 0 0 -3.4828 5.4794 -1.9841 O 0 0 0 0 0 0 -1.7312 3.8756 -1.8704 C 0 0 0 0 0 0 -1.4944 2.4814 -1.8594 C 0 0 0 0 0 0 -0.2353 1.9637 -2.2285 C 0 0 0 0 0 0 0.8203 2.8224 -2.6310 C 0 0 0 0 0 0 0.5939 4.2219 -2.6760 C 0 0 0 0 0 0 -0.6886 4.7245 -2.3001 C 0 0 0 0 0 0 -0.5659 6.0952 -2.4742 N 0 0 0 0 0 0 -1.2918 6.7872 -2.3585 H 0 0 0 0 0 0 0.6786 6.3321 -2.9135 C 0 0 0 0 0 0 1.4458 5.2561 -3.0432 N 0 0 0 0 0 0 1.1391 7.7184 -3.2090 C 0 0 0 0 0 0 0.3182 8.6404 -4.0819 C 0 0 0 0 0 0 1.6257 8.0851 -4.5906 C 0 0 0 0 0 0 2.0732 2.3729 -2.9980 O 0 0 0 0 0 0 2.3280 0.9772 -2.9834 C 0 0 0 0 0 0 -5.3492 7.0403 -0.9180 H 0 0 0 0 0 0 -5.6681 7.3860 0.7774 H 0 0 0 0 0 0 -4.0858 6.7971 0.2892 H 0 0 0 0 0 0 -5.1435 1.2551 1.3201 H 0 0 0 0 0 0 -6.8033 1.1908 0.7263 H 0 0 0 0 0 0 -5.4620 1.1859 -0.4179 H 0 0 0 0 0 0 -3.2398 2.9246 -0.1986 H 0 0 0 0 0 0 -2.2769 1.7883 -1.5854 H 0 0 0 0 0 0 -0.1018 0.8930 -2.2021 H 0 0 0 0 0 0 1.6664 8.1415 -2.3561 H 0 0 0 0 0 0 -0.5949 8.2444 -4.5223 H 0 0 0 0 0 0 0.2892 9.6937 -3.8117 H 0 0 0 0 0 0 2.4760 8.7602 -4.6559 H 0 0 0 0 0 0 1.5874 7.3071 -5.3511 H 0 0 0 0 0 0 1.6734 0.4451 -3.6748 H 0 0 0 0 0 0 3.3556 0.7976 -3.2995 H 0 0 0 0 0 0 2.2146 0.5613 -1.9815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 7 1 0 0 0 5 6 1 0 0 0 7 29 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 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 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 24 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 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00023052 > -2.31977 > 5.38769e-05 > 1 > ZINC00023052-5 $$$$ ZINC00024781 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.0667 0.9112 -0.1528 C 0 0 0 0 0 0 -0.7158 1.4630 1.0739 C 0 0 1 0 0 0 -0.0241 1.0025 2.3905 C 0 0 0 0 0 0 0.9074 2.0630 3.0624 C 0 0 2 0 0 0 0.2832 2.7296 3.6593 H 0 0 0 0 0 0 1.6399 2.9586 1.9960 C 0 0 1 0 0 0 2.1444 2.2597 1.3318 H 0 0 0 0 0 0 0.5569 3.7465 1.1879 C 0 0 2 0 0 0 0.2994 4.6266 1.7809 H 0 0 0 0 0 0 -0.7935 2.9934 1.0600 C 0 0 1 0 0 0 -1.3185 3.2625 1.9803 H 0 0 0 0 0 0 -1.7972 3.3479 -0.0459 C 0 0 0 0 0 0 -2.7728 2.1538 -0.0759 C 0 0 0 0 0 0 -2.2325 1.1104 0.9308 C 0 0 1 0 0 0 -2.5716 -0.3500 0.5720 C 0 0 0 0 0 0 -3.9885 -0.4625 0.5046 O 0 0 0 0 0 0 -4.4139 -1.7775 0.1903 C 0 0 0 0 0 0 -2.9156 1.3153 2.1512 O 0 0 0 0 0 0 1.1579 4.2954 -0.1128 C 0 0 0 0 0 0 2.2686 5.2919 0.2257 C 0 0 0 0 0 0 3.3109 4.7113 1.1695 C 0 0 0 0 0 0 4.6216 4.8912 0.8996 C 0 0 0 0 0 0 5.6667 4.4766 1.8352 C 0 0 0 0 0 0 6.8560 4.4206 1.5337 O 0 0 0 0 0 0 5.2272 4.1524 3.2529 C 0 0 0 0 0 0 3.9292 3.3382 3.2314 C 0 0 0 0 0 0 2.7678 3.9734 2.4178 C 0 0 2 0 0 0 2.3147 4.7414 3.0465 H 0 0 0 0 0 0 1.7226 1.3537 4.0678 C 0 0 0 0 0 0 2.3535 0.7239 4.9030 C 0 0 0 0 0 0 0.1165 -0.1771 -0.1335 H 0 0 0 0 0 0 1.0948 1.2558 -0.1973 H 0 0 0 0 0 0 -0.3929 1.1929 -1.0994 H 0 0 0 0 0 0 -0.7614 0.6963 3.1327 H 0 0 0 0 0 0 0.5346 0.0888 2.1805 H 0 0 0 0 0 0 -2.3067 4.2895 0.1604 H 0 0 0 0 0 0 -1.3132 3.4359 -1.0177 H 0 0 0 0 0 0 -3.7951 2.4573 0.1536 H 0 0 0 0 0 0 -2.7951 1.7330 -1.0819 H 0 0 0 0 0 0 -2.1456 -0.6255 -0.3934 H 0 0 0 0 0 0 -2.1648 -1.0333 1.3200 H 0 0 0 0 0 0 -4.0822 -2.4914 0.9456 H 0 0 0 0 0 0 -5.5028 -1.8114 0.1521 H 0 0 0 0 0 0 -4.0341 -2.0946 -0.7819 H 0 0 0 0 0 0 -3.7574 0.8923 2.0341 H 0 0 0 0 0 0 1.5422 3.4886 -0.7368 H 0 0 0 0 0 0 0.4057 4.8198 -0.7008 H 0 0 0 0 0 0 2.7355 5.6490 -0.6932 H 0 0 0 0 0 0 1.8348 6.1690 0.7079 H 0 0 0 0 0 0 4.9419 5.4085 0.0080 H 0 0 0 0 0 0 6.0186 3.6022 3.7621 H 0 0 0 0 0 0 5.0821 5.0880 3.7927 H 0 0 0 0 0 0 4.1551 2.3466 2.8358 H 0 0 0 0 0 0 3.6235 3.2078 4.2676 H 0 0 0 0 0 0 2.8999 0.1716 5.6341 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 14 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 6 1 0 0 0 4 29 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 11 1 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 18 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 17 42 1 0 0 0 17 43 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 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 27 1 0 0 0 21 22 2 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 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 30 55 1 0 0 0 M END > ZINC00024781 > 2_R_14_10_3_1 > 4_R_29_6_3_5 > 6_R_27_4_8_7 > 8_R_10_6_19_9 > 10_R_2_8_12_11 > 14_S_18_15_2_13 > 27_R_21_6_26_28 > 53.0957 > 9.69462e-05 > 1 > 2_R_14_10_3_1 > 4_R_29_6_3_5 > 6_R_27_4_8_7 > 8_R_10_6_19_9 > 10_R_2_8_12_11 > 14_S_18_15_2_13 > 27_R_21_6_26_28 > 2_R_14_10_3_1 > 4_R_29_6_3_5 > 6_R_27_4_8_7 > 8_R_10_6_19_9 > 10_R_2_8_12_11 > 14_S_18_15_2_13 > 27_R_21_6_26_28 > ZINC00024781-6 $$$$ ZINC00026268 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.7762 -1.0906 -1.3412 C 0 0 0 0 0 0 1.0824 -0.0633 -0.4339 C 0 0 0 0 0 0 1.9255 1.2035 -0.2239 C 0 0 0 0 0 0 1.9392 2.2867 -1.0640 C 0 0 0 0 0 0 2.7233 3.4283 -0.8313 N 0 0 0 0 0 0 3.5420 3.4756 0.3153 C 0 0 0 0 0 0 4.2624 4.4262 0.6077 O 0 0 0 0 0 0 3.5151 2.3824 1.1566 N 0 0 0 0 0 0 4.1053 2.4200 1.9721 H 0 0 0 0 0 0 2.7627 1.2346 0.9783 C 0 0 0 0 0 0 2.8475 0.3446 1.8208 O 0 0 0 0 0 0 2.7770 4.5919 -1.7042 C 0 0 0 0 0 0 3.8043 4.4510 -2.8293 C 0 0 0 0 0 0 5.3089 4.5163 -2.5223 C 0 0 0 0 0 0 5.5057 5.2150 -3.8699 C 0 0 0 0 0 0 4.0327 5.6259 -3.7914 C 0 0 0 0 0 0 1.0845 2.2467 -2.2740 C 0 0 0 0 0 0 1.5582 1.9414 -3.3689 O 0 0 0 0 0 0 -0.3625 2.5857 -2.1111 C 0 0 0 0 0 0 -0.8850 3.0754 -0.8887 C 0 0 0 0 0 0 -2.2561 3.3772 -0.7646 C 0 0 0 0 0 0 -3.1181 3.1902 -1.8627 C 0 0 0 0 0 0 -2.6112 2.7090 -3.0853 C 0 0 0 0 0 0 -1.2395 2.4082 -3.2056 C 0 0 0 0 0 0 -3.5382 2.5080 -4.2662 C 0 0 0 0 0 0 -2.8020 3.8959 0.5498 C 0 0 0 0 0 0 2.7314 -1.4063 -0.9196 H 0 0 0 0 0 0 1.1592 -1.9818 -1.4603 H 0 0 0 0 0 0 1.9670 -0.6874 -2.3364 H 0 0 0 0 0 0 0.1019 0.1811 -0.8410 H 0 0 0 0 0 0 0.8616 -0.5276 0.5286 H 0 0 0 0 0 0 1.7722 4.7484 -2.0953 H 0 0 0 0 0 0 2.9641 5.4771 -1.0932 H 0 0 0 0 0 0 3.6134 3.5574 -3.4267 H 0 0 0 0 0 0 5.5453 5.1646 -1.6765 H 0 0 0 0 0 0 5.7983 3.5461 -2.4306 H 0 0 0 0 0 0 5.7098 4.5174 -4.6842 H 0 0 0 0 0 0 6.2148 6.0435 -3.8572 H 0 0 0 0 0 0 3.4875 5.5566 -4.7335 H 0 0 0 0 0 0 3.8921 6.5989 -3.3171 H 0 0 0 0 0 0 -0.2460 3.2305 -0.0316 H 0 0 0 0 0 0 -4.1708 3.4166 -1.7681 H 0 0 0 0 0 0 -0.8577 2.0348 -4.1464 H 0 0 0 0 0 0 -3.9466 1.4973 -4.2557 H 0 0 0 0 0 0 -4.3678 3.2149 -4.2357 H 0 0 0 0 0 0 -3.0074 2.6545 -5.2074 H 0 0 0 0 0 0 -3.0492 3.0637 1.2093 H 0 0 0 0 0 0 -2.0701 4.5286 1.0528 H 0 0 0 0 0 0 -3.7040 4.4881 0.3926 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 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 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 32 1 0 0 0 12 33 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 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 15 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 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 26 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 44 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 26 49 1 0 0 0 M END > ZINC00026268 > -4.16354 > 9.1416e-05 > 1 > ZINC00026268-7 $$$$ ZINC00037398 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0100 1.3987 0.2363 C 0 0 0 0 0 0 0.0276 -0.1179 0.0121 C 0 0 0 0 0 0 0.6206 -0.4567 -1.2688 N 0 0 0 0 0 0 0.0063 -0.7365 -2.4763 C 0 0 0 0 0 0 1.0020 -0.9887 -3.3832 C 0 0 0 0 0 0 2.1970 -0.8337 -2.6206 C 0 0 0 0 0 0 1.9632 -0.5119 -1.3636 N 0 0 0 0 0 0 0.8832 -1.3634 -4.8478 C 0 0 1 0 0 0 -0.1239 -1.2163 -5.2385 H 0 0 0 0 0 0 1.8294 -0.4788 -5.6453 C 0 0 0 0 0 0 2.9611 -0.9605 -6.2113 C 0 0 0 0 0 0 3.3181 -2.2853 -6.1180 O 0 0 0 0 0 0 2.4355 -3.1991 -5.5900 C 0 0 0 0 0 0 1.2753 -2.8262 -5.0077 C 0 0 0 0 0 0 0.3085 -3.8639 -4.5765 C 0 0 0 0 0 0 -0.8348 -3.6103 -4.1964 O 0 0 0 0 0 0 0.7638 -5.3274 -4.6170 C 0 0 0 0 0 0 1.7117 -5.6421 -5.8015 C 0 0 0 0 0 0 2.8882 -4.6366 -5.7963 C 0 0 0 0 0 0 0.9570 -5.5707 -7.1487 C 0 0 0 0 0 0 2.2632 -7.0704 -5.6353 C 0 0 0 0 0 0 3.8764 -0.2296 -6.9439 N 0 0 0 0 0 0 1.4291 0.8834 -5.8094 C 0 0 0 0 0 0 1.1188 1.9862 -5.9813 N 0 0 0 0 0 0 -1.4802 -0.7401 -2.6332 C 0 0 0 0 0 0 1.0219 1.8051 0.2164 H 0 0 0 0 0 0 -0.5672 1.9044 -0.5380 H 0 0 0 0 0 0 -0.4307 1.6461 1.2017 H 0 0 0 0 0 0 0.6001 -0.6086 0.8006 H 0 0 0 0 0 0 -0.9818 -0.5259 0.0612 H 0 0 0 0 0 0 3.2220 -0.9468 -2.9440 H 0 0 0 0 0 0 -0.1172 -5.9688 -4.6528 H 0 0 0 0 0 0 1.2632 -5.5373 -3.6709 H 0 0 0 0 0 0 3.4657 -4.7087 -6.7193 H 0 0 0 0 0 0 3.5794 -4.8687 -4.9847 H 0 0 0 0 0 0 1.6076 -5.8381 -7.9824 H 0 0 0 0 0 0 0.1107 -6.2589 -7.1657 H 0 0 0 0 0 0 0.5670 -4.5740 -7.3569 H 0 0 0 0 0 0 2.8042 -7.1854 -4.6950 H 0 0 0 0 0 0 1.4617 -7.8103 -5.6408 H 0 0 0 0 0 0 2.9522 -7.3288 -6.4406 H 0 0 0 0 0 0 3.8020 0.7697 -7.0888 H 0 0 0 0 0 0 4.7156 -0.6602 -7.3083 H 0 0 0 0 0 0 -1.9193 0.1655 -2.2149 H 0 0 0 0 0 0 -1.7719 -0.7958 -3.6809 H 0 0 0 0 0 0 -1.9162 -1.5996 -2.1241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 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 5 8 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 3 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00037398 > 8_S_14_10_5_9 > 36.6592 > 7.24876e-05 > 1 > 8_S_14_10_5_9 > 8_S_14_10_5_9 > ZINC00037398-8 $$$$ ZINC00042947 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5252 2.9639 -2.8549 C 0 0 0 0 0 0 -0.6024 1.9968 -2.5474 C 0 0 0 0 0 0 -1.0126 1.0777 -3.4362 C 0 0 0 0 0 0 -1.2444 2.1302 -1.1782 C 0 0 0 0 0 0 -0.3227 1.6421 -0.0433 C 0 0 0 0 0 0 -0.9048 1.8530 1.2780 N 0 0 0 0 0 0 -1.8942 1.0796 1.8863 C 0 0 0 0 0 0 -2.6202 -0.0906 1.3899 C 0 0 0 0 0 0 -2.4359 -0.5840 0.2802 O 0 0 0 0 0 0 -3.5110 -0.5845 2.2698 N 0 0 0 0 0 0 -4.0384 -1.3878 1.9737 H 0 0 0 0 0 0 -3.7741 -0.1242 3.5202 C 0 0 0 0 0 0 -4.6222 -0.6895 4.2077 O 0 0 0 0 0 0 -3.0696 0.9630 3.9633 N 0 0 0 0 0 0 -2.1019 1.5812 3.1262 C 0 0 0 0 0 0 -1.2642 2.6588 3.3692 N 0 0 0 0 0 0 -0.5828 2.7767 2.2270 C 0 0 0 0 0 0 0.4022 3.7518 2.0470 N 0 0 0 0 0 0 1.2100 4.2627 3.1570 C 0 0 0 0 0 0 2.7068 4.3099 2.8029 C 0 0 0 0 0 0 2.9472 5.1707 1.5569 C 0 0 0 0 0 0 2.0402 4.6903 0.4181 C 0 0 0 0 0 0 0.5748 4.6275 0.8844 C 0 0 0 0 0 0 -3.3074 1.4950 5.3059 C 0 0 0 0 0 0 1.3738 2.7967 -2.1923 H 0 0 0 0 0 0 0.8773 2.8498 -3.8808 H 0 0 0 0 0 0 0.1883 3.9931 -2.7287 H 0 0 0 0 0 0 -1.8164 0.3932 -3.2040 H 0 0 0 0 0 0 -0.5531 0.9899 -4.4100 H 0 0 0 0 0 0 -2.1747 1.5624 -1.1660 H 0 0 0 0 0 0 -1.5377 3.1688 -1.0303 H 0 0 0 0 0 0 -0.1166 0.5784 -0.1641 H 0 0 0 0 0 0 0.6518 2.1224 -0.0830 H 0 0 0 0 0 0 0.8515 5.2543 3.4371 H 0 0 0 0 0 0 1.0710 3.6310 4.0359 H 0 0 0 0 0 0 3.0708 3.2964 2.6285 H 0 0 0 0 0 0 3.2771 4.7026 3.6454 H 0 0 0 0 0 0 3.9946 5.1267 1.2573 H 0 0 0 0 0 0 2.7275 6.2143 1.7855 H 0 0 0 0 0 0 2.3670 3.7070 0.0793 H 0 0 0 0 0 0 2.1308 5.3581 -0.4392 H 0 0 0 0 0 0 -0.0649 4.3161 0.0636 H 0 0 0 0 0 0 0.2321 5.6284 1.1514 H 0 0 0 0 0 0 -3.0665 0.7444 6.0595 H 0 0 0 0 0 0 -2.7068 2.3801 5.5162 H 0 0 0 0 0 0 -4.3554 1.7722 5.4268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 15 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 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 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 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00042947 > -28.3321 > 0.000109306 > 1 > ZINC00042947-9 $$$$ ZINC00042947 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6092 2.8998 -2.8483 C 0 0 0 0 0 0 -0.5304 1.9447 -2.5473 C 0 0 0 0 0 0 -0.9298 1.0171 -3.4324 C 0 0 0 0 0 0 -1.1961 2.1009 -1.1918 C 0 0 0 0 0 0 -0.2863 1.6476 -0.0341 C 0 0 0 0 0 0 -0.9030 1.8590 1.2898 N 0 0 0 0 0 0 -1.8924 1.1099 1.8784 C 0 0 0 0 0 0 -2.6580 -0.0838 1.4056 C 0 0 0 0 0 0 -2.4759 -0.5974 0.3083 O 0 0 0 0 0 0 -3.5565 -0.5439 2.2948 N 0 0 0 0 0 0 -4.0960 -1.3463 2.0082 H 0 0 0 0 0 0 -3.8175 -0.0619 3.5334 C 0 0 0 0 0 0 -4.6714 -0.5947 4.2296 O 0 0 0 0 0 0 -3.1003 1.0199 3.9655 N 0 0 0 0 0 0 -2.1238 1.6007 3.1135 C 0 0 0 0 0 0 -0.5309 2.8032 2.1899 C 0 0 0 0 0 0 0.4202 3.7399 2.0621 N 0 0 0 0 0 0 1.3241 4.0926 3.1612 C 0 0 0 0 0 0 2.7740 4.2414 2.6707 C 0 0 0 0 0 0 2.8671 5.2497 1.5182 C 0 0 0 0 0 0 1.9007 4.8478 0.3971 C 0 0 0 0 0 0 0.4706 4.6806 0.9377 C 0 0 0 0 0 0 -3.3521 1.5641 5.3042 C 0 0 0 0 0 0 1.4536 2.7248 -2.1825 H 0 0 0 0 0 0 0.9666 2.7790 -3.8719 H 0 0 0 0 0 0 0.2838 3.9337 -2.7300 H 0 0 0 0 0 0 -1.7421 0.3387 -3.2135 H 0 0 0 0 0 0 -0.4507 0.9162 -4.3962 H 0 0 0 0 0 0 -2.1206 1.5237 -1.1885 H 0 0 0 0 0 0 -1.4989 3.1410 -1.0787 H 0 0 0 0 0 0 -0.0610 0.5846 -0.1341 H 0 0 0 0 0 0 0.6786 2.1511 -0.0611 H 0 0 0 0 0 0 0.9922 5.0296 3.6122 H 0 0 0 0 0 0 1.2954 3.3352 3.9460 H 0 0 0 0 0 0 3.1531 3.2731 2.3398 H 0 0 0 0 0 0 3.4180 4.5571 3.4929 H 0 0 0 0 0 0 3.8885 5.2982 1.1380 H 0 0 0 0 0 0 2.6210 6.2494 1.8786 H 0 0 0 0 0 0 2.2403 3.9181 -0.0606 H 0 0 0 0 0 0 1.9149 5.5987 -0.3943 H 0 0 0 0 0 0 -0.1950 4.3781 0.1326 H 0 0 0 0 0 0 0.0999 5.6488 1.2784 H 0 0 0 0 0 0 -3.1491 0.8100 6.0676 H 0 0 0 0 0 0 -2.7432 2.4372 5.5349 H 0 0 0 0 0 0 -4.3986 1.8596 5.4071 H 0 0 0 0 0 0 -1.2665 2.6486 3.3057 N 0 3 0 0 0 0 -1.1854 3.2356 4.1240 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 3 2 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 15 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 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 46 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 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 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00042947 > -6.76527 > 0.000116863 > 1 > ZINC00042947-10 $$$$ ZINC00044135 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.4487 -0.1519 0.6416 C 0 0 0 0 0 0 -4.1403 0.8104 -0.4928 C 0 0 0 0 0 0 -3.2994 1.8605 -0.4044 C 0 0 0 0 0 0 -2.4826 2.2936 0.8043 C 0 0 0 0 0 0 -1.1232 2.6816 0.4410 N 0 0 0 0 0 0 -0.0647 1.8022 0.2030 C 0 0 0 0 0 0 -0.0276 0.3377 0.2141 C 0 0 0 0 0 0 -1.0045 -0.3663 0.4551 O 0 0 0 0 0 0 1.1875 -0.1724 -0.0595 N 0 0 0 0 0 0 1.2629 -1.1752 -0.0671 H 0 0 0 0 0 0 2.3285 0.5155 -0.3221 C 0 0 0 0 0 0 3.3675 -0.0996 -0.5540 O 0 0 0 0 0 0 2.2668 1.8831 -0.3142 N 0 0 0 0 0 0 1.0381 2.5440 -0.0453 C 0 0 0 0 0 0 0.7447 3.8950 0.0226 N 0 0 0 0 0 0 -0.5647 3.9203 0.2900 C 0 0 0 0 0 0 -1.2677 5.1297 0.4204 N 0 0 0 0 0 0 -2.6850 5.3539 0.1032 C 0 0 0 0 0 0 -3.0605 6.7102 -0.5296 C 0 0 0 0 0 0 -2.1567 7.1451 -1.6940 C 0 0 0 0 0 0 -0.9275 7.9270 -1.2098 C 0 0 0 0 0 0 0.0611 7.0866 -0.3900 C 0 0 0 0 0 0 -0.5715 6.3582 0.8114 C 0 0 0 0 0 0 3.4674 2.6748 -0.5861 C 0 0 0 0 0 0 -4.8605 0.4900 -1.7877 C 0 0 0 0 0 0 -5.5259 -0.2931 0.7314 H 0 0 0 0 0 0 -3.9961 -1.1228 0.4372 H 0 0 0 0 0 0 -4.0899 0.1878 1.6106 H 0 0 0 0 0 0 -3.1717 2.4802 -1.2798 H 0 0 0 0 0 0 -2.4119 1.4996 1.5440 H 0 0 0 0 0 0 -2.9791 3.1076 1.3238 H 0 0 0 0 0 0 -2.9975 4.5816 -0.5963 H 0 0 0 0 0 0 -3.2773 5.2210 1.0087 H 0 0 0 0 0 0 -3.1031 7.4929 0.2285 H 0 0 0 0 0 0 -4.0834 6.6243 -0.8983 H 0 0 0 0 0 0 -2.7299 7.7927 -2.3583 H 0 0 0 0 0 0 -1.8574 6.2836 -2.2928 H 0 0 0 0 0 0 -1.2507 8.7858 -0.6205 H 0 0 0 0 0 0 -0.4032 8.3390 -2.0727 H 0 0 0 0 0 0 0.8431 7.7501 -0.0197 H 0 0 0 0 0 0 0.5692 6.3732 -1.0396 H 0 0 0 0 0 0 -1.2168 7.0239 1.3848 H 0 0 0 0 0 0 0.2264 6.0765 1.5007 H 0 0 0 0 0 0 3.8654 2.4363 -1.5732 H 0 0 0 0 0 0 3.2749 3.7474 -0.5586 H 0 0 0 0 0 0 4.2406 2.4586 0.1521 H 0 0 0 0 0 0 -4.5935 -0.5108 -2.1284 H 0 0 0 0 0 0 -5.9403 0.5245 -1.6407 H 0 0 0 0 0 0 -4.6052 1.1943 -2.5801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 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 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 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 44 1 0 0 0 24 45 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 M END > ZINC00044135 > -25.384 > 7.52851e-05 > 1 > ZINC00044135-11 $$$$ ZINC00044135 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.2407 -0.3078 0.7965 C 0 0 0 0 0 0 -4.1576 0.7368 -0.3041 C 0 0 0 0 0 0 -3.4271 1.8697 -0.2512 C 0 0 0 0 0 0 -2.5310 2.3549 0.8782 C 0 0 0 0 0 0 -1.1708 2.6842 0.4133 N 0 0 0 0 0 0 -0.1303 1.8132 0.2001 C 0 0 0 0 0 0 -0.0270 0.3276 0.3288 C 0 0 0 0 0 0 -0.9626 -0.3748 0.6902 O 0 0 0 0 0 0 1.1868 -0.1640 0.0214 N 0 0 0 0 0 0 1.2918 -1.1646 0.0909 H 0 0 0 0 0 0 2.2870 0.5260 -0.3636 C 0 0 0 0 0 0 3.3274 -0.0693 -0.6104 O 0 0 0 0 0 0 2.1896 1.8871 -0.4606 N 0 0 0 0 0 0 0.9543 2.5245 -0.1707 C 0 0 0 0 0 0 -0.7036 3.9308 0.1563 C 0 0 0 0 0 0 -1.3690 5.0934 0.2129 N 0 0 0 0 0 0 -2.6316 5.2758 -0.5137 C 0 0 0 0 0 0 -2.9309 6.7115 -0.9828 C 0 0 0 0 0 0 -1.7838 7.3843 -1.7551 C 0 0 0 0 0 0 -0.7861 8.0970 -0.8292 C 0 0 0 0 0 0 0.0351 7.1580 0.0657 C 0 0 0 0 0 0 -0.8218 6.2339 0.9508 C 0 0 0 0 0 0 3.3627 2.6674 -0.8684 C 0 0 0 0 0 0 -4.9891 0.4015 -1.5267 C 0 0 0 0 0 0 -5.2842 -0.4970 1.0508 H 0 0 0 0 0 0 -3.8068 -1.2469 0.4518 H 0 0 0 0 0 0 -3.7344 -0.0291 1.7169 H 0 0 0 0 0 0 -3.4769 2.5297 -1.1042 H 0 0 0 0 0 0 -2.4336 1.6207 1.6746 H 0 0 0 0 0 0 -2.9733 3.2304 1.3523 H 0 0 0 0 0 0 -2.6228 4.6282 -1.3915 H 0 0 0 0 0 0 -3.4637 4.9414 0.1061 H 0 0 0 0 0 0 -3.2404 7.3363 -0.1437 H 0 0 0 0 0 0 -3.8059 6.6669 -1.6334 H 0 0 0 0 0 0 -2.2146 8.1352 -2.4196 H 0 0 0 0 0 0 -1.2782 6.6682 -2.4037 H 0 0 0 0 0 0 -1.3217 8.8164 -0.2074 H 0 0 0 0 0 0 -0.1017 8.6913 -1.4366 H 0 0 0 0 0 0 0.6503 7.7821 0.7164 H 0 0 0 0 0 0 0.7358 6.5904 -0.5437 H 0 0 0 0 0 0 -1.6240 6.7980 1.4300 H 0 0 0 0 0 0 -0.2109 5.8569 1.7731 H 0 0 0 0 0 0 3.7020 2.3582 -1.8593 H 0 0 0 0 0 0 3.1736 3.7394 -0.9071 H 0 0 0 0 0 0 4.1902 2.5055 -0.1744 H 0 0 0 0 0 0 -4.6696 -0.5499 -1.9532 H 0 0 0 0 0 0 -6.0420 0.3138 -1.2557 H 0 0 0 0 0 0 -4.9061 1.1633 -2.3024 H 0 0 0 0 0 0 0.5942 3.8434 -0.1834 N 0 3 0 0 0 0 1.1661 4.6387 -0.4306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 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 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 49 2 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 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 41 1 0 0 0 22 42 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 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00044135 > -6.27228 > 4.07674e-05 > 1 > ZINC00044135-12 $$$$ ZINC00055320 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3732 4.8645 3.0805 C 0 0 0 0 0 0 -0.9905 4.8455 3.4941 C 0 0 0 0 0 0 -1.8357 4.9743 2.4800 N 0 0 0 0 0 0 -1.0292 5.0796 1.4052 N 0 0 0 0 0 0 -1.3826 5.1668 0.4617 H 0 0 0 0 0 0 0.3057 5.0198 1.7248 C 0 0 0 0 0 0 1.3401 5.1191 0.7021 C 0 0 0 0 0 0 1.2638 5.4026 -0.6386 C 0 0 0 0 0 0 2.5759 5.3396 -1.0780 N 0 0 0 0 0 0 3.4080 5.0415 -0.0502 N 0 0 0 0 0 0 2.6824 4.9059 1.0141 N 0 0 0 0 0 0 3.1249 5.5998 -2.4063 C 0 0 0 0 0 0 4.0011 4.4339 -2.9159 C 0 0 0 0 0 0 4.5447 4.7218 -4.3250 C 0 0 0 0 0 0 5.3236 6.0470 -4.3595 C 0 0 0 0 0 0 4.4629 7.2135 -3.8472 C 0 0 0 0 0 0 3.9119 6.9263 -2.4401 C 0 0 0 0 0 0 0.1971 5.7235 -1.4850 N 0 0 0 0 0 0 -0.6221 4.6277 -1.9803 C 0 0 0 0 0 0 0.0441 3.9126 -3.1700 C 0 0 0 0 0 0 -0.8392 2.7748 -3.7053 C 0 0 0 0 0 0 -2.2383 3.2841 -4.0853 C 0 0 0 0 0 0 -2.9042 4.0027 -2.9013 C 0 0 0 0 0 0 -2.0184 5.1416 -2.3726 C 0 0 0 0 0 0 1.2673 4.7789 3.6796 H 0 0 0 0 0 0 -1.3888 4.7408 4.4934 H 0 0 0 0 0 0 2.2828 5.7038 -3.0900 H 0 0 0 0 0 0 4.8393 4.2661 -2.2381 H 0 0 0 0 0 0 3.4249 3.5082 -2.9254 H 0 0 0 0 0 0 3.7175 4.7634 -5.0352 H 0 0 0 0 0 0 5.1882 3.9033 -4.6499 H 0 0 0 0 0 0 5.6626 6.2531 -5.3756 H 0 0 0 0 0 0 6.2230 5.9593 -3.7481 H 0 0 0 0 0 0 3.6344 7.3867 -4.5355 H 0 0 0 0 0 0 5.0501 8.1326 -3.8361 H 0 0 0 0 0 0 3.2671 7.7471 -2.1231 H 0 0 0 0 0 0 4.7375 6.8906 -1.7280 H 0 0 0 0 0 0 -0.3441 6.5216 -1.1784 H 0 0 0 0 0 0 -0.7424 3.8960 -1.1787 H 0 0 0 0 0 0 0.2427 4.6262 -3.9709 H 0 0 0 0 0 0 1.0079 3.5017 -2.8710 H 0 0 0 0 0 0 -0.9267 1.9944 -2.9481 H 0 0 0 0 0 0 -0.3638 2.3117 -4.5707 H 0 0 0 0 0 0 -2.8615 2.4518 -4.4153 H 0 0 0 0 0 0 -2.1622 3.9665 -4.9332 H 0 0 0 0 0 0 -3.0988 3.2875 -2.1008 H 0 0 0 0 0 0 -3.8749 4.3966 -3.2045 H 0 0 0 0 0 0 -2.5092 5.6099 -1.5186 H 0 0 0 0 0 0 -1.9287 5.9123 -3.1402 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 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 6 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 18 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 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 19 24 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 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 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 M END > ZINC00055320 > 41.9771 > 5.30374e-05 > 1 > ZINC00055320-13 $$$$ ZINC00088523 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.8697 -4.3436 0.1151 C 0 0 0 0 0 0 -1.0779 -3.0318 -0.0102 C 0 0 0 0 0 0 -1.9364 -1.8430 -0.0001 N 0 0 0 0 0 0 -2.3618 -1.2495 -1.2053 C 0 0 0 0 0 0 -2.5692 0.0902 -1.2904 C 0 0 0 0 0 0 -2.3267 1.0231 -0.1070 C 0 0 1 0 0 0 -2.3747 0.2090 1.1831 C 0 0 0 0 0 0 -2.1731 -1.1342 1.1947 C 0 0 0 0 0 0 -2.2528 -1.9593 2.4865 C 0 0 0 0 0 0 -2.0960 -1.0985 3.7481 C 0 0 0 0 0 0 -2.9910 0.1429 3.6971 C 0 0 0 0 0 0 -2.7474 0.9446 2.4203 C 0 0 0 0 0 0 -2.9115 2.1632 2.4638 O 0 0 0 0 0 0 -1.0132 1.7896 -0.2471 C 0 0 0 0 0 0 0.2202 1.1032 -0.3112 C 0 0 0 0 0 0 1.4252 1.8203 -0.4403 C 0 0 0 0 0 0 1.4044 3.2264 -0.5062 C 0 0 0 0 0 0 0.1794 3.9155 -0.4429 C 0 0 0 0 0 0 -1.0267 3.1990 -0.3137 C 0 0 0 0 0 0 0.1683 5.2767 -0.5074 O 0 0 0 0 0 0 -3.1356 0.7073 -2.5188 C 0 0 0 0 0 0 -3.3136 1.9174 -2.6521 O 0 0 0 0 0 0 -3.5691 -0.2106 -3.6598 C 0 0 0 0 0 0 -2.6837 -1.4578 -3.7311 C 0 0 0 0 0 0 -2.6355 -2.1933 -2.3843 C 0 0 0 0 0 0 -2.4382 -4.3863 1.0433 H 0 0 0 0 0 0 -2.5754 -4.4703 -0.7050 H 0 0 0 0 0 0 -1.1961 -5.2005 0.1035 H 0 0 0 0 0 0 -0.4730 -3.0436 -0.9166 H 0 0 0 0 0 0 -0.3392 -2.9615 0.7880 H 0 0 0 0 0 0 -3.1573 1.7315 -0.0758 H 0 0 0 0 0 0 -3.2298 -2.4445 2.5038 H 0 0 0 0 0 0 -1.5135 -2.7559 2.5319 H 0 0 0 0 0 0 -1.0549 -0.7874 3.8505 H 0 0 0 0 0 0 -2.3274 -1.6889 4.6351 H 0 0 0 0 0 0 -2.8062 0.7820 4.5608 H 0 0 0 0 0 0 -4.0422 -0.1430 3.7271 H 0 0 0 0 0 0 0.2461 0.0246 -0.2614 H 0 0 0 0 0 0 2.3669 1.2942 -0.4892 H 0 0 0 0 0 0 2.3275 3.7785 -0.6053 H 0 0 0 0 0 0 -1.9702 3.7232 -0.2646 H 0 0 0 0 0 0 -0.7038 5.6361 -0.4560 H 0 0 0 0 0 0 -3.5259 0.3420 -4.5986 H 0 0 0 0 0 0 -4.6099 -0.4902 -3.4983 H 0 0 0 0 0 0 -1.6735 -1.1656 -4.0236 H 0 0 0 0 0 0 -3.0459 -2.1282 -4.5109 H 0 0 0 0 0 0 -1.9063 -2.9960 -2.4681 H 0 0 0 0 0 0 -3.5996 -2.6707 -2.2029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 20 1 0 0 0 19 41 1 0 0 0 20 42 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 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 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00088523 > 20.1721 > 6.12957e-05 > 1 > 6_ANR_5_7_14_31 > 6_ANR_5_7_14_31 > ZINC00088523-14 $$$$ ZINC00096411 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.4008 1.9487 5.2823 C 0 0 0 0 0 0 -2.8065 3.0964 4.4643 C 0 0 0 0 0 0 -1.9963 2.5397 3.4406 O 0 0 0 0 0 0 -1.4000 3.3914 2.5331 C 0 0 0 0 0 0 -1.4672 4.8045 2.6230 C 0 0 0 0 0 0 -0.8429 5.6217 1.6589 C 0 0 0 0 0 0 -0.1459 5.0207 0.5916 C 0 0 0 0 0 0 -0.0660 3.6200 0.4977 C 0 0 0 0 0 0 -0.6891 2.7947 1.4663 C 0 0 0 0 0 0 -0.6511 1.4157 1.4315 O 0 0 0 0 0 0 0.0753 0.7837 0.3894 C 0 0 0 0 0 0 -0.9301 7.1418 1.7661 C 0 0 1 0 0 0 -1.3642 7.4036 2.7325 H 0 0 0 0 0 0 0.4503 7.7808 1.7291 C 0 0 0 0 0 0 0.8358 8.6179 0.7378 C 0 0 0 0 0 0 -0.0023 8.9607 -0.2962 O 0 0 0 0 0 0 -1.3253 8.5894 -0.2565 C 0 0 0 0 0 0 -1.8157 7.7565 0.6877 C 0 0 0 0 0 0 -3.2729 7.4694 0.7290 C 0 0 0 0 0 0 -3.8055 6.8102 1.6202 O 0 0 0 0 0 0 -4.1739 8.0855 -0.3478 C 0 0 0 0 0 0 -3.4107 8.3842 -1.6495 C 0 0 0 0 0 0 -2.1396 9.2035 -1.3807 C 0 0 0 0 0 0 2.0713 9.2257 0.6243 N 0 0 0 0 0 0 1.3165 7.4626 2.8195 C 0 0 0 0 0 0 2.0409 7.2497 3.6978 N 0 0 0 0 0 0 -4.0337 2.3268 6.0848 H 0 0 0 0 0 0 -4.0071 1.2971 4.6529 H 0 0 0 0 0 0 -2.6132 1.3427 5.7304 H 0 0 0 0 0 0 -2.2105 3.7388 5.1142 H 0 0 0 0 0 0 -3.6110 3.6942 4.0325 H 0 0 0 0 0 0 -2.0090 5.2837 3.4235 H 0 0 0 0 0 0 0.3324 5.6300 -0.1620 H 0 0 0 0 0 0 0.4799 3.2006 -0.3326 H 0 0 0 0 0 0 0.0172 -0.2971 0.5168 H 0 0 0 0 0 0 1.1298 1.0618 0.4127 H 0 0 0 0 0 0 -0.3426 1.0228 -0.5893 H 0 0 0 0 0 0 -5.0053 7.4078 -0.5435 H 0 0 0 0 0 0 -4.6014 9.0031 0.0561 H 0 0 0 0 0 0 -3.1425 7.4428 -2.1324 H 0 0 0 0 0 0 -4.0569 8.9140 -2.3499 H 0 0 0 0 0 0 -1.5302 9.2684 -2.2832 H 0 0 0 0 0 0 -2.3990 10.2245 -1.0982 H 0 0 0 0 0 0 2.2852 9.8351 -0.1537 H 0 0 0 0 0 0 2.8237 9.0857 1.2875 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 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 12 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 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 18 1 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 24 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 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 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 44 1 0 0 0 24 45 1 0 0 0 25 26 3 0 0 0 M END > ZINC00096411 > 12_S_18_14_6_13 > 37.1515 > 5.26348e-05 > 1 > 12_S_18_14_6_13 > 12_S_18_14_6_13 > ZINC00096411-15 $$$$ ZINC00106666 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.4466 -0.5998 1.6365 C 0 0 0 0 0 0 6.7047 -0.1238 1.2052 C 0 0 0 0 0 0 6.8104 1.1902 0.7013 C 0 0 0 0 0 0 5.6683 2.0132 0.5715 C 0 0 0 0 0 0 4.4128 1.5059 0.9788 C 0 0 0 0 0 0 4.2981 0.2122 1.5363 C 0 0 0 0 0 0 2.9606 -0.3410 1.9441 C 0 0 0 0 0 0 2.6228 -1.4299 1.4806 O 0 0 0 0 0 0 2.1774 0.3817 2.7868 N 0 0 0 0 0 0 2.6371 1.5082 3.6231 C 0 0 0 0 0 0 2.4231 1.2140 5.1199 C 0 0 0 0 0 0 0.9723 0.8186 5.4195 C 0 0 0 0 0 0 0.5325 -0.3342 4.5097 C 0 0 0 0 0 0 0.7727 0.0079 3.0293 C 0 0 0 0 0 0 5.7825 3.3789 0.0191 N 0 3 0 0 0 0 6.8766 3.7486 -0.3941 O 0 0 0 0 0 0 4.7749 4.0791 -0.0004 O 0 5 0 0 0 0 7.9418 -0.9666 1.3480 C 0 0 0 0 0 0 8.9022 -0.4839 1.9469 O 0 0 0 0 0 0 7.9457 -2.2230 0.8305 N 0 0 0 0 0 0 6.9729 -2.7459 -0.1495 C 0 0 0 0 0 0 7.6726 -3.1821 -1.4506 C 0 0 0 0 0 0 8.8141 -4.1690 -1.1783 C 0 0 0 0 0 0 9.7814 -3.5946 -0.1369 C 0 0 0 0 0 0 9.0325 -3.1698 1.1379 C 0 0 0 0 0 0 5.3568 -1.5981 2.0446 H 0 0 0 0 0 0 7.7807 1.5650 0.4044 H 0 0 0 0 0 0 3.5289 2.1185 0.8687 H 0 0 0 0 0 0 2.0822 2.4020 3.3347 H 0 0 0 0 0 0 3.6903 1.7490 3.4871 H 0 0 0 0 0 0 2.7017 2.0847 5.7150 H 0 0 0 0 0 0 3.0897 0.4072 5.4289 H 0 0 0 0 0 0 0.8663 0.5347 6.4674 H 0 0 0 0 0 0 0.3187 1.6781 5.2635 H 0 0 0 0 0 0 1.0840 -1.2397 4.7681 H 0 0 0 0 0 0 -0.5219 -0.5589 4.6750 H 0 0 0 0 0 0 0.1416 0.8486 2.7385 H 0 0 0 0 0 0 0.4459 -0.8284 2.4085 H 0 0 0 0 0 0 6.4530 -3.5939 0.2982 H 0 0 0 0 0 0 6.1997 -2.0286 -0.4209 H 0 0 0 0 0 0 8.0680 -2.3025 -1.9610 H 0 0 0 0 0 0 6.9479 -3.6303 -2.1315 H 0 0 0 0 0 0 9.3459 -4.3968 -2.1030 H 0 0 0 0 0 0 8.4038 -5.1126 -0.8159 H 0 0 0 0 0 0 10.3055 -2.7336 -0.5548 H 0 0 0 0 0 0 10.5475 -4.3315 0.1078 H 0 0 0 0 0 0 9.7477 -2.7708 1.8596 H 0 0 0 0 0 0 8.5949 -4.0461 1.6175 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 18 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 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 16 2 0 0 0 15 17 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 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 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 47 1 0 0 0 25 48 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00106666 > 62.4462 > 7.05386e-05 > 1 > ZINC00106666-16 $$$$ ZINC00109625 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.4875 -0.3973 0.7361 C 0 0 0 0 0 0 -2.4269 0.9961 0.1667 C 0 0 0 0 0 0 -1.2083 1.7206 -0.0659 C 0 0 0 0 0 0 -1.3917 2.9740 -0.5891 C 0 0 0 0 0 0 -0.4323 3.9059 -0.9179 N 0 0 0 0 0 0 0.7846 3.4978 -0.6926 C 0 0 0 0 0 0 1.1363 2.2345 -0.1611 N 0 0 0 0 0 0 0.2063 1.3018 0.1726 C 0 0 0 0 0 0 0.5053 0.1993 0.6348 O 0 0 0 0 0 0 2.5635 1.9467 0.0241 C 0 0 0 0 0 0 -3.0790 3.3065 -0.8321 S 0 0 0 0 0 0 -3.5328 1.7364 -0.2001 C 0 0 0 0 0 0 -4.9807 1.4216 -0.2037 C 0 0 0 0 0 0 -5.3756 0.2729 -0.3902 O 0 0 0 0 0 0 -5.8147 2.4394 0.0565 N 0 0 0 0 0 0 -7.2701 2.3517 0.1365 C 0 0 0 0 0 0 -7.8551 2.5608 -1.2796 C 0 0 0 0 0 0 -9.3763 2.3861 -1.4543 C 0 0 0 0 0 0 -9.9896 1.1628 -0.7435 C 0 0 0 0 0 0 -10.7369 1.4892 0.5652 C 0 0 0 0 0 0 -9.8790 1.9540 1.7592 C 0 0 0 0 0 0 -9.2394 3.3464 1.5856 C 0 0 0 0 0 0 -7.7431 3.3521 1.2146 C 0 0 0 0 0 0 -2.1860 -1.1363 -0.0062 H 0 0 0 0 0 0 -1.8280 -0.5065 1.5968 H 0 0 0 0 0 0 -3.4861 -0.6674 1.0778 H 0 0 0 0 0 0 1.6386 4.1402 -0.9124 H 0 0 0 0 0 0 2.8485 1.0713 -0.5620 H 0 0 0 0 0 0 3.2225 2.7650 -0.2691 H 0 0 0 0 0 0 2.7684 1.7219 1.0722 H 0 0 0 0 0 0 -5.3938 3.3411 0.2135 H 0 0 0 0 0 0 -7.5107 1.3441 0.4756 H 0 0 0 0 0 0 -7.5678 3.5427 -1.6574 H 0 0 0 0 0 0 -7.3746 1.8415 -1.9454 H 0 0 0 0 0 0 -9.5613 2.2837 -2.5244 H 0 0 0 0 0 0 -9.9060 3.2969 -1.1815 H 0 0 0 0 0 0 -9.2484 0.3778 -0.5894 H 0 0 0 0 0 0 -10.7205 0.7218 -1.4228 H 0 0 0 0 0 0 -11.2709 0.5891 0.8730 H 0 0 0 0 0 0 -11.5142 2.2281 0.3655 H 0 0 0 0 0 0 -9.1359 1.2020 2.0257 H 0 0 0 0 0 0 -10.5433 2.0039 2.6232 H 0 0 0 0 0 0 -9.3333 3.8825 2.5310 H 0 0 0 0 0 0 -9.8145 3.9484 0.8845 H 0 0 0 0 0 0 -7.1865 3.1394 2.1289 H 0 0 0 0 0 0 -7.4600 4.3657 0.9280 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 12 2 0 0 0 2 3 1 0 0 0 3 8 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 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 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 31 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 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 19 38 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 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M END > ZINC00109625 > 25.19 > 7.41921e-05 > 1 > ZINC00109625-17 $$$$ ZINC00111603 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.2268 -4.5799 -0.8997 C 0 0 0 0 0 0 -4.3390 -3.8557 0.0853 C 0 0 0 0 0 0 -3.2500 -2.9716 -0.2267 C 0 0 0 0 0 0 -2.7201 -2.5141 0.9489 C 0 0 0 0 0 0 -3.4229 -3.1129 1.9682 N 0 0 0 0 0 0 -3.2732 -2.9899 2.9609 H 0 0 0 0 0 0 -4.4098 -3.9306 1.4581 C 0 0 0 0 0 0 -5.2847 -4.6721 2.3757 C 0 0 0 0 0 0 -6.1756 -5.4297 1.9920 O 0 0 0 0 0 0 -5.0024 -4.4313 3.6721 O 0 0 0 0 0 0 -5.7688 -5.0806 4.6711 C 0 0 0 0 0 0 -1.5941 -1.5586 1.1578 C 0 0 0 0 0 0 -1.3040 -0.7811 -0.1428 C 0 0 2 0 0 0 -2.1318 -0.0828 -0.2695 H 0 0 0 0 0 0 -1.3601 -1.6825 -1.4037 C 0 0 0 0 0 0 -2.6601 -2.4940 -1.5078 C 0 0 0 0 0 0 -3.1402 -2.7524 -2.6098 O 0 0 0 0 0 0 -0.0088 0.0231 -0.0389 C 0 0 0 0 0 0 1.2307 -0.6450 -0.1515 C 0 0 0 0 0 0 2.4504 0.0493 -0.0610 C 0 0 0 0 0 0 2.4211 1.4465 0.1523 C 0 0 0 0 0 0 1.1929 2.1218 0.2769 C 0 0 0 0 0 0 -0.0355 1.4213 0.1871 C 0 0 0 0 0 0 -1.2650 2.0329 0.3185 O 0 0 0 0 0 0 -1.3099 3.4416 0.4929 C 0 0 0 0 0 0 3.6026 -0.6949 -0.1862 O 0 0 0 0 0 0 4.8486 -0.0170 -0.1221 C 0 0 0 0 0 0 -4.9057 -5.6161 -1.0039 H 0 0 0 0 0 0 -6.2631 -4.5741 -0.5618 H 0 0 0 0 0 0 -5.1999 -4.1120 -1.8829 H 0 0 0 0 0 0 -5.4203 -4.7837 5.6601 H 0 0 0 0 0 0 -6.8231 -4.8137 4.5861 H 0 0 0 0 0 0 -5.6770 -6.1644 4.5877 H 0 0 0 0 0 0 -0.7098 -2.1205 1.4609 H 0 0 0 0 0 0 -1.8181 -0.8633 1.9679 H 0 0 0 0 0 0 -1.2577 -1.0742 -2.3019 H 0 0 0 0 0 0 -0.5369 -2.3947 -1.4059 H 0 0 0 0 0 0 1.2599 -1.7130 -0.3075 H 0 0 0 0 0 0 3.3283 2.0253 0.2292 H 0 0 0 0 0 0 1.2247 3.1866 0.4460 H 0 0 0 0 0 0 -0.8199 3.7447 1.4190 H 0 0 0 0 0 0 -0.8517 3.9631 -0.3486 H 0 0 0 0 0 0 -2.3499 3.7627 0.5513 H 0 0 0 0 0 0 4.9407 0.7240 -0.9173 H 0 0 0 0 0 0 4.9886 0.4691 0.8443 H 0 0 0 0 0 0 5.6568 -0.7374 -0.2484 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 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 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 11 31 1 0 0 0 11 32 1 0 0 0 11 33 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 15 1 0 0 0 13 18 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 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 26 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 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 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 M END > ZINC00111603 > 13_R_18_15_12_14 > 25.5766 > 0.000106979 > 1 > 13_R_18_15_12_14 > 13_R_18_15_12_14 > ZINC00111603-18 $$$$ ZINC00125757 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.9020 -4.3385 6.1662 C 0 0 0 0 0 0 -3.5540 -2.9531 6.1942 C 0 0 0 0 0 0 -3.3191 -2.3023 4.9566 O 0 0 0 0 0 0 -3.8161 -1.0632 4.7505 C 0 0 0 0 0 0 -4.4925 -0.4872 5.6080 O 0 0 0 0 0 0 -3.4528 -0.5398 3.4792 N 0 0 0 0 0 0 -3.5244 0.8038 3.2537 C 0 0 0 0 0 0 -2.9551 1.5109 2.2372 C 0 0 0 0 0 0 -3.2172 2.8752 2.3870 N 0 0 0 0 0 0 -3.9738 2.9499 3.4806 C 0 0 0 0 0 0 -4.1858 1.7474 4.0275 N 0 0 0 0 0 0 -4.7133 1.5787 4.8766 H 0 0 0 0 0 0 -4.5319 4.2079 4.0666 C 0 0 0 0 0 0 -5.2593 3.8571 5.2386 O 0 0 0 0 0 0 -5.8313 4.9868 5.8739 C 0 0 0 0 0 0 -2.0944 0.8867 1.1833 C 0 0 0 0 0 0 -0.6283 1.3091 1.4388 C 0 0 0 0 0 0 0.2905 1.0861 0.2285 C 0 0 0 0 0 0 -0.2364 1.7795 -0.8930 O 0 0 0 0 0 0 -1.4905 1.2719 -1.3261 C 0 0 0 0 0 0 -2.5450 1.4102 -0.2104 C 0 0 0 0 0 0 -2.2698 -0.6494 1.3283 C 0 0 0 0 0 0 -2.8815 -1.2822 2.3840 C 0 0 0 0 0 0 -3.0555 -2.6627 2.3271 N 0 0 0 0 0 0 -1.8068 -1.4464 0.2361 C 0 0 0 0 0 0 -1.4410 -2.1642 -0.5980 N 0 0 0 0 0 0 -3.0614 -4.8593 7.1105 H 0 0 0 0 0 0 -3.3207 -4.9550 5.3707 H 0 0 0 0 0 0 -1.8264 -4.2623 6.0049 H 0 0 0 0 0 0 -3.1394 -2.3573 7.0089 H 0 0 0 0 0 0 -4.6273 -3.0450 6.3677 H 0 0 0 0 0 0 -3.7117 4.8874 4.3026 H 0 0 0 0 0 0 -5.1795 4.6884 3.3318 H 0 0 0 0 0 0 -5.0634 5.6961 6.1856 H 0 0 0 0 0 0 -6.5334 5.4982 5.2138 H 0 0 0 0 0 0 -6.3766 4.6704 6.7632 H 0 0 0 0 0 0 -0.2328 0.8110 2.3247 H 0 0 0 0 0 0 -0.6011 2.3770 1.6629 H 0 0 0 0 0 0 0.4201 0.0277 0.0021 H 0 0 0 0 0 0 1.2837 1.4812 0.4430 H 0 0 0 0 0 0 -1.8078 1.8451 -2.1976 H 0 0 0 0 0 0 -1.3795 0.2471 -1.6733 H 0 0 0 0 0 0 -2.7448 2.4799 -0.1347 H 0 0 0 0 0 0 -3.4928 0.9606 -0.5081 H 0 0 0 0 0 0 -3.3394 -3.1597 3.1633 H 0 0 0 0 0 0 -2.6333 -3.2443 1.6125 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 23 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 16 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 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 22 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 1 0 0 0 20 21 1 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 22 23 2 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 3 0 0 0 M END > ZINC00125757 > 54.1243 > 6.65283e-05 > 1 > ZINC00125757-19 $$$$ ZINC00128938 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.7583 5.3619 -1.8533 C 0 0 0 0 0 0 -2.9613 4.5327 -1.3330 C 0 0 0 0 0 0 -4.2471 5.3987 -1.2930 C 0 0 0 0 0 0 -4.2698 6.3615 -0.1104 C 0 0 0 0 0 0 -4.4123 7.6272 -0.1344 N 0 0 0 0 0 0 -4.5502 8.0925 -1.4773 O 0 0 0 0 0 0 -4.0914 5.6108 1.1911 C 0 0 0 0 0 0 -2.8017 4.7495 1.2194 C 0 0 0 0 0 0 -2.7486 3.9073 -0.0025 N 0 0 2 0 0 0 -1.4663 3.2194 -0.0243 O 0 0 0 0 0 0 -1.4861 1.8660 0.0938 C 0 0 0 0 0 0 -2.5166 1.1998 0.2186 O 0 0 0 0 0 0 -0.1205 1.2665 0.0572 C 0 0 0 0 0 0 1.0434 2.0570 -0.0871 C 0 0 0 0 0 0 2.3183 1.4581 -0.1182 C 0 0 0 0 0 0 2.4696 0.0558 -0.0054 C 0 0 0 0 0 0 1.3015 -0.7293 0.1392 C 0 0 0 0 0 0 0.0256 -0.1330 0.1695 C 0 0 0 0 0 0 3.7007 -0.5195 -0.0350 N 0 0 0 0 0 0 3.9399 -1.8995 0.3813 C 0 0 0 0 0 0 4.8961 0.1879 -0.4877 C 0 0 0 0 0 0 -2.9118 3.7894 2.4248 C 0 0 0 0 0 0 -1.5499 5.6382 1.4414 C 0 0 0 0 0 0 -3.2056 3.3835 -2.3365 C 0 0 0 0 0 0 -0.8137 4.8207 -1.8041 H 0 0 0 0 0 0 -1.9083 5.6272 -2.9002 H 0 0 0 0 0 0 -1.6335 6.3076 -1.3340 H 0 0 0 0 0 0 -5.1218 4.7545 -1.1984 H 0 0 0 0 0 0 -4.3730 5.9146 -2.2438 H 0 0 0 0 0 0 -4.6715 9.0240 -1.3551 H 0 0 0 0 0 0 -4.9684 4.9767 1.3266 H 0 0 0 0 0 0 -4.0983 6.3149 2.0243 H 0 0 0 0 0 0 0.9767 3.1316 -0.1740 H 0 0 0 0 0 0 3.1785 2.1014 -0.2200 H 0 0 0 0 0 0 1.3608 -1.8037 0.2188 H 0 0 0 0 0 0 -0.8473 -0.7613 0.2783 H 0 0 0 0 0 0 3.4002 -2.1255 1.3021 H 0 0 0 0 0 0 3.6084 -2.5938 -0.3918 H 0 0 0 0 0 0 4.9955 -2.0919 0.5764 H 0 0 0 0 0 0 5.2489 0.8730 0.2842 H 0 0 0 0 0 0 5.7108 -0.4962 -0.7284 H 0 0 0 0 0 0 4.6872 0.7634 -1.3906 H 0 0 0 0 0 0 -1.9939 3.2240 2.5860 H 0 0 0 0 0 0 -3.1118 4.3336 3.3483 H 0 0 0 0 0 0 -3.7199 3.0686 2.2905 H 0 0 0 0 0 0 -1.4890 6.4741 0.7508 H 0 0 0 0 0 0 -1.5759 6.0856 2.4353 H 0 0 0 0 0 0 -0.6157 5.0804 1.3790 H 0 0 0 0 0 0 -3.9824 2.7027 -1.9848 H 0 0 0 0 0 0 -3.5238 3.7656 -3.3069 H 0 0 0 0 0 0 -2.3072 2.7916 -2.5115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 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 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 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 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 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 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 M END > ZINC00128938 > 29.8041 > 4.9267e-05 > 1 > 9_S_10_2_8 > 9_S_10_2_8 > ZINC00128938-20 $$$$ ZINC00150871 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.1064 1.2962 -0.0174 C 0 0 0 0 0 0 -0.6177 1.7204 1.1285 O 0 0 0 0 0 0 -1.9135 1.2684 1.2726 C 0 0 0 0 0 0 -2.5741 0.4124 0.3572 C 0 0 0 0 0 0 -3.9048 0.0022 0.5891 C 0 0 0 0 0 0 -4.5825 0.4511 1.7444 C 0 0 0 0 0 0 -3.9333 1.3010 2.6582 C 0 0 0 0 0 0 -2.6079 1.7030 2.4178 C 0 0 0 0 0 0 -1.9667 2.5252 3.2916 O 0 0 0 0 0 0 -4.6054 -0.9187 -0.4085 C 0 0 1 0 0 0 -5.8069 -0.2325 -1.0504 C 0 0 0 0 0 0 -7.0794 -0.6242 -0.8105 C 0 0 0 0 0 0 -8.3186 0.0161 -1.4137 C 0 0 0 0 0 0 -7.9855 0.8056 -2.6901 C 0 0 0 0 0 0 -6.7427 1.6913 -2.4993 C 0 0 0 0 0 0 -5.5469 0.8730 -2.0050 C 0 0 0 0 0 0 -4.4265 1.1560 -2.4264 O 0 0 0 0 0 0 -7.3792 -1.7032 -0.0123 O 0 0 0 0 0 0 -6.3651 -2.5283 0.4144 C 0 0 0 0 0 0 -5.0588 -2.2220 0.2431 C 0 0 0 0 0 0 -4.0139 -3.1925 0.6590 C 0 0 0 0 0 0 -2.8118 -3.0130 0.4716 O 0 0 0 0 0 0 -4.4556 -4.5145 1.2969 C 0 0 0 0 0 0 -5.8097 -4.3899 2.0161 C 0 0 0 0 0 0 -6.8806 -3.7819 1.0978 C 0 0 0 0 0 0 0.2181 0.2112 -0.0390 H 0 0 0 0 0 0 1.1061 1.7297 0.0064 H 0 0 0 0 0 0 -0.3749 1.6283 -0.9385 H 0 0 0 0 0 0 -2.0775 0.0580 -0.5329 H 0 0 0 0 0 0 -5.6012 0.1470 1.9359 H 0 0 0 0 0 0 -4.4480 1.6458 3.5428 H 0 0 0 0 0 0 -1.0929 2.6743 2.9557 H 0 0 0 0 0 0 -3.9117 -1.1820 -1.2094 H 0 0 0 0 0 0 -9.0658 -0.7505 -1.6241 H 0 0 0 0 0 0 -8.7513 0.6810 -0.6650 H 0 0 0 0 0 0 -7.8067 0.1103 -3.5122 H 0 0 0 0 0 0 -8.8396 1.4152 -2.9867 H 0 0 0 0 0 0 -6.4772 2.1823 -3.4358 H 0 0 0 0 0 0 -6.9432 2.4775 -1.7715 H 0 0 0 0 0 0 -3.6857 -4.8452 1.9945 H 0 0 0 0 0 0 -4.5147 -5.2661 0.5098 H 0 0 0 0 0 0 -5.6894 -3.7627 2.9012 H 0 0 0 0 0 0 -6.1349 -5.3666 2.3756 H 0 0 0 0 0 0 -7.7813 -3.5473 1.6668 H 0 0 0 0 0 0 -7.1693 -4.4980 0.3273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 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 38 1 0 0 0 15 39 1 0 0 0 16 17 2 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 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 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00150871 > 10.3903 > 9.70481e-05 > 1 > 10_ANR_5_11_20_33 > 10_ANR_5_11_20_33 > ZINC00150871-21 $$$$ ZINC00153750 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.2412 3.4398 1.0880 C 0 0 0 0 0 0 -4.8301 2.3653 0.0643 C 0 0 0 0 0 0 -5.3106 2.7614 -1.3442 C 0 0 0 0 0 0 -5.5070 1.0366 0.4542 C 0 0 0 0 0 0 -3.3200 2.2121 0.0639 C 0 0 0 0 0 0 -2.5378 1.0539 0.3647 C 0 0 0 0 0 0 -1.2507 1.4754 0.2104 C 0 0 0 0 0 0 -0.0145 0.8380 0.3529 N 0 0 0 0 0 0 0.0979 -0.1327 0.6204 H 0 0 0 0 0 0 1.1395 1.5668 0.1167 C 0 0 0 0 0 0 1.1667 2.8462 -0.2409 C 0 0 0 0 0 0 -0.0795 3.5756 -0.4088 C 0 0 0 0 0 0 -0.1780 4.7600 -0.7363 O 0 0 0 0 0 0 -1.2909 2.8136 -0.1617 N 0 0 0 0 0 0 -2.5645 3.2599 -0.2499 N 0 0 0 0 0 0 2.5668 3.3408 -0.4188 C 0 0 0 0 0 0 3.3041 2.1108 -0.0968 N 0 0 0 0 0 0 2.4890 1.0708 0.2166 C 0 0 0 0 0 0 2.8232 -0.0704 0.5253 O 0 0 0 0 0 0 4.7710 2.1237 -0.1422 C 0 0 0 0 0 0 5.3297 1.1610 -1.2116 C 0 0 0 0 0 0 6.8643 1.2338 -1.2726 C 0 0 0 0 0 0 7.4898 0.9590 0.1051 C 0 0 0 0 0 0 6.9340 1.9159 1.1730 C 0 0 0 0 0 0 5.3996 1.8447 1.2397 C 0 0 0 0 0 0 -4.8089 4.4099 0.8386 H 0 0 0 0 0 0 -6.3233 3.5653 1.1257 H 0 0 0 0 0 0 -4.8999 3.1814 2.0908 H 0 0 0 0 0 0 -5.0191 2.0167 -2.0853 H 0 0 0 0 0 0 -6.3949 2.8653 -1.3841 H 0 0 0 0 0 0 -4.8800 3.7142 -1.6556 H 0 0 0 0 0 0 -5.2053 0.7127 1.4509 H 0 0 0 0 0 0 -6.5933 1.1313 0.4588 H 0 0 0 0 0 0 -5.2537 0.2395 -0.2457 H 0 0 0 0 0 0 -2.8758 0.0695 0.6489 H 0 0 0 0 0 0 2.7436 3.6683 -1.4440 H 0 0 0 0 0 0 2.7928 4.1486 0.2783 H 0 0 0 0 0 0 5.0703 3.1325 -0.4321 H 0 0 0 0 0 0 5.0308 0.1350 -0.9910 H 0 0 0 0 0 0 4.9109 1.4008 -2.1897 H 0 0 0 0 0 0 7.1718 2.2193 -1.6251 H 0 0 0 0 0 0 7.2410 0.5151 -2.0014 H 0 0 0 0 0 0 8.5747 1.0549 0.0474 H 0 0 0 0 0 0 7.2877 -0.0723 0.3985 H 0 0 0 0 0 0 7.2451 2.9370 0.9481 H 0 0 0 0 0 0 7.3593 1.6722 2.1473 H 0 0 0 0 0 0 5.0296 2.5619 1.9734 H 0 0 0 0 0 0 5.1047 0.8570 1.5976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 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 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 1 0 0 0 20 21 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 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 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00153750 > 18.3097 > 0.000106596 > 1 > ZINC00153750-22 $$$$ ZINC00170410 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -6.2710 1.8164 -3.5502 C 0 0 0 0 0 0 -4.8025 2.2383 -3.6450 C 0 0 0 0 0 0 -4.0717 1.6146 -2.6041 O 0 0 0 0 0 0 -2.7578 1.8628 -2.4880 C 0 0 0 0 0 0 -2.1057 2.5889 -3.2396 O 0 0 0 0 0 0 -2.1210 1.1173 -1.3086 C 0 0 0 0 0 0 -0.5963 1.3277 -1.2299 C 0 0 0 0 0 0 0.0035 0.5688 -0.0385 C 0 0 0 0 0 0 -0.6543 0.9365 1.2139 N 0 0 0 0 0 0 -2.1092 0.7915 1.2116 C 0 0 0 0 0 0 -2.7547 1.5353 0.0317 C 0 0 0 0 0 0 0.0268 0.9304 2.3808 C 0 0 0 0 0 0 0.6244 -0.2884 2.7720 C 0 0 0 0 0 0 1.3742 -0.3814 3.9560 C 0 0 0 0 0 0 1.5402 0.7538 4.7649 C 0 0 0 0 0 0 0.9536 1.9745 4.3888 C 0 0 0 0 0 0 0.1889 2.0870 3.2018 C 0 0 0 0 0 0 -0.3899 3.4300 2.8802 C 0 0 0 0 0 0 -1.4902 3.6252 2.3606 O 0 0 0 0 0 0 0.4271 4.4375 3.2533 O 0 0 0 0 0 0 0.0329 5.7754 3.0061 C 0 0 0 0 0 0 2.2551 0.6731 5.8936 N 0 0 0 0 0 0 -6.3749 0.7356 -3.6479 H 0 0 0 0 0 0 -6.7015 2.1112 -2.5930 H 0 0 0 0 0 0 -6.8598 2.2826 -4.3401 H 0 0 0 0 0 0 -4.7160 3.3227 -3.5601 H 0 0 0 0 0 0 -4.3883 1.9504 -4.6124 H 0 0 0 0 0 0 -2.3127 0.0561 -1.4651 H 0 0 0 0 0 0 -0.3721 2.3911 -1.1288 H 0 0 0 0 0 0 -0.1194 0.9983 -2.1539 H 0 0 0 0 0 0 -0.0963 -0.5065 -0.1926 H 0 0 0 0 0 0 1.0722 0.7797 0.0292 H 0 0 0 0 0 0 -2.5249 1.1602 2.1508 H 0 0 0 0 0 0 -2.3547 -0.2701 1.1613 H 0 0 0 0 0 0 -2.6388 2.6108 0.1732 H 0 0 0 0 0 0 -3.8278 1.3415 0.0282 H 0 0 0 0 0 0 0.5054 -1.1692 2.1592 H 0 0 0 0 0 0 1.8158 -1.3277 4.2303 H 0 0 0 0 0 0 1.0841 2.8376 5.0251 H 0 0 0 0 0 0 -0.8969 6.0089 3.5265 H 0 0 0 0 0 0 0.8030 6.4614 3.3583 H 0 0 0 0 0 0 -0.1137 5.9454 1.9386 H 0 0 0 0 0 0 2.7500 -0.1705 6.1443 H 0 0 0 0 0 0 2.4591 1.4919 6.4481 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 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 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 12 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 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 22 1 0 0 0 16 17 1 0 0 0 16 39 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 21 40 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 M END > ZINC00170410 > 0.309042 > 4.995e-05 > 1 > ZINC00170410-23 $$$$ ZINC00170410 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -6.3306 1.1000 -3.8572 C 0 0 0 0 0 0 -4.9884 1.8360 -3.8481 C 0 0 0 0 0 0 -4.1986 1.3558 -2.7704 O 0 0 0 0 0 0 -2.9786 1.8656 -2.5789 C 0 0 0 0 0 0 -2.4545 2.7574 -3.2413 O 0 0 0 0 0 0 -2.2604 1.2329 -1.3791 C 0 0 0 0 0 0 -0.7691 1.6326 -1.3202 C 0 0 0 0 0 0 -0.0779 1.0564 -0.0753 C 0 0 0 0 0 0 -2.2082 1.0510 1.1620 C 0 0 0 0 0 0 -2.9561 1.6180 -0.0572 C 0 0 0 0 0 0 -0.0264 1.1930 2.4612 C 0 0 0 0 0 0 0.1962 -0.1562 2.8284 C 0 0 0 0 0 0 0.8941 -0.4648 4.0150 C 0 0 0 0 0 0 1.3696 0.5788 4.8336 C 0 0 0 0 0 0 1.1525 1.9254 4.4805 C 0 0 0 0 0 0 0.4514 2.2554 3.2886 C 0 0 0 0 0 0 0.2284 3.6929 2.9256 C 0 0 0 0 0 0 -0.3828 4.0230 1.9094 O 0 0 0 0 0 0 0.7533 4.5542 3.8042 O 0 0 0 0 0 0 0.6180 5.9526 3.5833 C 0 0 0 0 0 0 -6.1912 0.0261 -3.9829 H 0 0 0 0 0 0 -6.8784 1.2642 -2.9291 H 0 0 0 0 0 0 -6.9569 1.4505 -4.6782 H 0 0 0 0 0 0 -5.1497 2.9100 -3.7423 H 0 0 0 0 0 0 -4.4659 1.6754 -4.7926 H 0 0 0 0 0 0 -2.3279 0.1521 -1.5129 H 0 0 0 0 0 0 -0.6690 2.7206 -1.3246 H 0 0 0 0 0 0 -0.2587 1.2845 -2.2210 H 0 0 0 0 0 0 -0.0470 -0.0329 -0.1366 H 0 0 0 0 0 0 0.9572 1.4010 -0.0431 H 0 0 0 0 0 0 -2.6938 1.3941 2.0773 H 0 0 0 0 0 0 -2.2702 -0.0387 1.1615 H 0 0 0 0 0 0 -3.0284 2.7053 0.0212 H 0 0 0 0 0 0 -3.9848 1.2507 -0.0570 H 0 0 0 0 0 0 -0.1622 -0.9682 2.2087 H 0 0 0 0 0 0 1.0543 -1.5019 4.2805 H 0 0 0 0 0 0 1.5259 2.7069 5.1296 H 0 0 0 0 0 0 -0.4328 6.2447 3.5539 H 0 0 0 0 0 0 1.1002 6.5068 4.3890 H 0 0 0 0 0 0 1.0859 6.2477 2.6429 H 0 0 0 0 0 0 2.6105 -0.6254 6.0172 H 0 0 0 0 0 0 2.7981 0.9627 6.3181 H 0 0 0 0 0 0 -0.7853 1.4811 1.1603 N 0 3 0 0 0 0 -0.8410 2.4953 1.0677 H 0 0 0 0 0 0 2.1137 0.2518 6.0971 N 0 3 0 0 0 0 1.4840 0.1765 6.8855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 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 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 43 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 11 43 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 45 1 0 0 0 15 16 1 0 0 0 15 37 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 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 41 45 1 0 0 0 42 45 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC00170410 > 69.1068 > 8.3999e-05 > 1 > ZINC00170410-24 $$$$ ZINC00170410 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.1632 1.9908 -3.6523 C 0 0 0 0 0 0 -4.6943 2.4216 -3.6368 C 0 0 0 0 0 0 -4.0143 1.7211 -2.6094 O 0 0 0 0 0 0 -2.7091 1.9557 -2.4115 C 0 0 0 0 0 0 -2.0213 2.7441 -3.0609 O 0 0 0 0 0 0 -2.1295 1.1184 -1.2647 C 0 0 0 0 0 0 -0.6003 1.2688 -1.1424 C 0 0 0 0 0 0 -0.0561 0.4376 0.0264 C 0 0 0 0 0 0 -0.7221 0.7898 1.2805 N 0 0 0 0 0 0 -2.1811 0.6745 1.2404 C 0 0 0 0 0 0 -2.7838 1.4848 0.0808 C 0 0 0 0 0 0 -0.0497 0.8271 2.4466 C 0 0 0 0 0 0 0.5986 -0.3611 2.8545 C 0 0 0 0 0 0 1.3612 -0.4021 4.0342 C 0 0 0 0 0 0 1.4780 0.7664 4.8043 C 0 0 0 0 0 0 0.8468 1.9613 4.4238 C 0 0 0 0 0 0 0.0702 2.0063 3.2427 C 0 0 0 0 0 0 -0.5628 3.3139 2.8981 C 0 0 0 0 0 0 -1.7370 3.4579 2.5661 O 0 0 0 0 0 0 0.2972 4.3367 3.0596 O 0 0 0 0 0 0 -0.1311 5.6513 2.7392 C 0 0 0 0 0 0 -6.2562 0.9208 -3.8388 H 0 0 0 0 0 0 -6.6466 2.2107 -2.7003 H 0 0 0 0 0 0 -6.7120 2.5151 -4.4348 H 0 0 0 0 0 0 -4.6191 3.4966 -3.4654 H 0 0 0 0 0 0 -4.2290 2.2097 -4.6007 H 0 0 0 0 0 0 -2.3559 0.0759 -1.4881 H 0 0 0 0 0 0 -0.3392 2.3181 -0.9933 H 0 0 0 0 0 0 -0.1171 0.9613 -2.0710 H 0 0 0 0 0 0 -0.2043 -0.6248 -0.1740 H 0 0 0 0 0 0 1.0203 0.5950 0.1126 H 0 0 0 0 0 0 -2.6182 1.0028 2.1846 H 0 0 0 0 0 0 -2.4470 -0.3777 1.1288 H 0 0 0 0 0 0 -2.6554 2.5512 0.2708 H 0 0 0 0 0 0 -3.8602 1.3121 0.0407 H 0 0 0 0 0 0 0.5077 -1.2546 2.2516 H 0 0 0 0 0 0 1.8416 -1.3267 4.3202 H 0 0 0 0 0 0 0.9430 2.8509 5.0309 H 0 0 0 0 0 0 -0.9782 5.9481 3.3593 H 0 0 0 0 0 0 0.6793 6.3604 2.9073 H 0 0 0 0 0 0 -0.4290 5.7180 1.6916 H 0 0 0 0 0 0 2.9446 -0.0324 6.0469 H 0 0 0 0 0 0 2.8219 1.5916 6.1617 H 0 0 0 0 0 0 2.2920 0.7379 6.0601 N 0 3 0 0 0 0 1.6950 0.6337 6.8685 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 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 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 44 1 0 0 0 16 17 1 0 0 0 16 38 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 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 42 44 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00170410 > 2.44051 > 7.08077e-05 > 1 > ZINC00170410-25 $$$$ ZINC00170410 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.3602 1.0457 -3.7527 C 0 0 0 0 0 0 -5.0151 1.7750 -3.7999 C 0 0 0 0 0 0 -4.2021 1.3248 -2.7275 O 0 0 0 0 0 0 -2.9764 1.8380 -2.5784 C 0 0 0 0 0 0 -2.4662 2.7028 -3.2867 O 0 0 0 0 0 0 -2.2334 1.2411 -1.3757 C 0 0 0 0 0 0 -0.7489 1.6671 -1.3377 C 0 0 0 0 0 0 -0.0350 1.1085 -0.0969 C 0 0 0 0 0 0 -2.1552 1.0817 1.1638 C 0 0 0 0 0 0 -2.9207 1.6331 -0.0513 C 0 0 0 0 0 0 0.0268 1.2161 2.4219 C 0 0 0 0 0 0 0.2494 -0.1376 2.7584 C 0 0 0 0 0 0 0.9525 -0.4580 3.9321 C 0 0 0 0 0 0 1.4311 0.5682 4.7660 C 0 0 0 0 0 0 1.2096 1.9173 4.4312 C 0 0 0 0 0 0 0.5039 2.2694 3.2545 C 0 0 0 0 0 0 0.2786 3.7113 2.9178 C 0 0 0 0 0 0 -0.3395 4.0621 1.9085 O 0 0 0 0 0 0 0.8055 4.5648 3.8052 O 0 0 0 0 0 0 0.6676 5.9631 3.6076 C 0 0 0 0 0 0 2.0989 0.2606 5.8811 N 0 0 0 0 0 0 -6.2275 -0.0323 -3.8468 H 0 0 0 0 0 0 -6.8828 1.2417 -2.8162 H 0 0 0 0 0 0 -7.0056 1.3731 -4.5682 H 0 0 0 0 0 0 -5.1689 2.8526 -3.7234 H 0 0 0 0 0 0 -4.5161 1.5821 -4.7509 H 0 0 0 0 0 0 -2.2814 0.1571 -1.4897 H 0 0 0 0 0 0 -0.6683 2.7566 -1.3469 H 0 0 0 0 0 0 -0.2410 1.3227 -2.2409 H 0 0 0 0 0 0 0.0169 0.0199 -0.1532 H 0 0 0 0 0 0 0.9941 1.4715 -0.0701 H 0 0 0 0 0 0 -2.6289 1.4270 2.0846 H 0 0 0 0 0 0 -2.2069 -0.0083 1.1741 H 0 0 0 0 0 0 -2.9985 2.7203 0.0201 H 0 0 0 0 0 0 -3.9459 1.2575 -0.0349 H 0 0 0 0 0 0 -0.1082 -0.9435 2.1338 H 0 0 0 0 0 0 1.1219 -1.4952 4.1879 H 0 0 0 0 0 0 1.5903 2.6828 5.0938 H 0 0 0 0 0 0 -0.3839 6.2530 3.5889 H 0 0 0 0 0 0 1.1538 6.5030 4.4203 H 0 0 0 0 0 0 1.1309 6.2725 2.6697 H 0 0 0 0 0 0 2.2836 -0.6956 6.1552 H 0 0 0 0 0 0 2.4647 0.9672 6.5061 H 0 0 0 0 0 0 -0.7372 1.5214 1.1437 N 0 3 0 0 0 0 -0.7880 2.5364 1.0782 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 3 1 0 0 0 2 25 1 0 0 0 2 26 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 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 44 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 11 44 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 21 1 0 0 0 15 16 1 0 0 0 15 38 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 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00170410 > 4.09107 > 0.000102509 > 1 > ZINC00170410-26 $$$$ ZINC00180630 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.7956 2.9189 -3.4444 C 0 0 0 0 0 0 -0.7639 2.2144 -2.5506 C 0 0 0 0 0 0 0.6503 2.7357 -2.8570 C 0 0 0 0 0 0 -1.1382 2.3692 -1.0636 C 0 0 0 0 0 0 -0.3331 1.4562 -0.1166 C 0 0 0 0 0 0 -0.7027 1.6556 1.2797 N 0 0 0 0 0 0 -1.7981 1.0953 1.9376 C 0 0 0 0 0 0 -2.8616 0.2255 1.4332 C 0 0 0 0 0 0 -2.9359 -0.1478 0.2654 O 0 0 0 0 0 0 -3.7560 -0.1316 2.3735 N 0 0 0 0 0 0 -4.5084 -0.7287 2.0758 H 0 0 0 0 0 0 -3.7561 0.2218 3.6850 C 0 0 0 0 0 0 -4.6487 -0.1902 4.4233 O 0 0 0 0 0 0 -2.7456 1.0317 4.1296 N 0 0 0 0 0 0 -1.7382 1.4798 3.2334 C 0 0 0 0 0 0 -0.6291 2.2793 3.4588 N 0 0 0 0 0 0 -0.0629 2.3648 2.2518 C 0 0 0 0 0 0 1.0972 3.1147 2.0223 N 0 0 0 0 0 0 2.1377 3.2382 3.0478 C 0 0 0 0 0 0 2.4111 4.6743 3.5478 C 0 0 0 0 0 0 1.1738 5.5893 3.6192 C 0 0 0 0 0 0 0.8694 6.2734 2.2735 C 0 0 0 0 0 0 0.3832 5.3237 1.1654 C 0 0 0 0 0 0 1.2874 4.0976 0.9534 C 0 0 0 0 0 0 -2.6953 1.4409 5.5339 C 0 0 0 0 0 0 -1.8282 3.9911 -3.2477 H 0 0 0 0 0 0 -1.5622 2.7819 -4.5008 H 0 0 0 0 0 0 -2.7976 2.5206 -3.2804 H 0 0 0 0 0 0 -0.7945 1.1518 -2.7985 H 0 0 0 0 0 0 0.8816 2.6369 -3.9182 H 0 0 0 0 0 0 0.7519 3.7895 -2.5953 H 0 0 0 0 0 0 1.4154 2.1814 -2.3142 H 0 0 0 0 0 0 -2.1968 2.1360 -0.9437 H 0 0 0 0 0 0 -1.0375 3.4125 -0.7647 H 0 0 0 0 0 0 -0.5028 0.4109 -0.3745 H 0 0 0 0 0 0 0.7415 1.5922 -0.2185 H 0 0 0 0 0 0 1.8561 2.6265 3.9063 H 0 0 0 0 0 0 3.0613 2.7959 2.6729 H 0 0 0 0 0 0 3.1779 5.1448 2.9318 H 0 0 0 0 0 0 2.8550 4.5992 4.5411 H 0 0 0 0 0 0 1.3639 6.3682 4.3582 H 0 0 0 0 0 0 0.3058 5.0368 3.9829 H 0 0 0 0 0 0 1.7586 6.8039 1.9308 H 0 0 0 0 0 0 0.1104 7.0407 2.4296 H 0 0 0 0 0 0 0.3295 5.8863 0.2328 H 0 0 0 0 0 0 -0.6382 5.0029 1.3741 H 0 0 0 0 0 0 2.3313 4.4052 0.8787 H 0 0 0 0 0 0 1.0662 3.6600 -0.0142 H 0 0 0 0 0 0 -2.5902 0.5685 6.1799 H 0 0 0 0 0 0 -1.8611 2.1107 5.7435 H 0 0 0 0 0 0 -3.6127 1.9607 5.8133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 15 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 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 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 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 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 M END > ZINC00180630 > -22.3017 > 8.84547e-05 > 1 > ZINC00180630-27 $$$$ ZINC00180630 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.7781 2.5934 -3.6032 C 0 0 0 0 0 0 -0.7034 2.0954 -2.6250 C 0 0 0 0 0 0 0.6246 2.8299 -2.8774 C 0 0 0 0 0 0 -1.1865 2.2365 -1.1685 C 0 0 0 0 0 0 -0.3083 1.4854 -0.1477 C 0 0 0 0 0 0 -0.7560 1.7054 1.2402 N 0 0 0 0 0 0 -1.8309 1.1358 1.8774 C 0 0 0 0 0 0 -2.8683 0.1655 1.4133 C 0 0 0 0 0 0 -2.8820 -0.2979 0.2793 O 0 0 0 0 0 0 -3.7761 -0.1547 2.3531 N 0 0 0 0 0 0 -4.4957 -0.8040 2.0743 H 0 0 0 0 0 0 -3.8346 0.2868 3.6325 C 0 0 0 0 0 0 -4.7292 -0.1001 4.3726 O 0 0 0 0 0 0 -2.8716 1.1620 4.0544 N 0 0 0 0 0 0 -1.8593 1.5807 3.1509 C 0 0 0 0 0 0 -0.1263 2.4876 2.1498 C 0 0 0 0 0 0 0.9781 3.2265 1.9796 N 0 0 0 0 0 0 2.0986 3.1299 2.9196 C 0 0 0 0 0 0 2.6194 4.4825 3.4444 C 0 0 0 0 0 0 1.5279 5.5061 3.8104 C 0 0 0 0 0 0 1.0680 6.3416 2.6014 C 0 0 0 0 0 0 0.2944 5.5637 1.5233 C 0 0 0 0 0 0 1.0296 4.3166 1.0046 C 0 0 0 0 0 0 -2.9008 1.6570 5.4348 C 0 0 0 0 0 0 -1.9939 3.6525 -3.4576 H 0 0 0 0 0 0 -1.4603 2.4615 -4.6384 H 0 0 0 0 0 0 -2.7122 2.0434 -3.4821 H 0 0 0 0 0 0 -0.5475 1.0350 -2.8323 H 0 0 0 0 0 0 0.9277 2.7377 -3.9213 H 0 0 0 0 0 0 0.5421 3.8943 -2.6551 H 0 0 0 0 0 0 1.4391 2.4242 -2.2783 H 0 0 0 0 0 0 -2.2041 1.8508 -1.1049 H 0 0 0 0 0 0 -1.2605 3.2936 -0.9130 H 0 0 0 0 0 0 -0.3363 0.4129 -0.3462 H 0 0 0 0 0 0 0.7403 1.7706 -0.2274 H 0 0 0 0 0 0 1.8211 2.5073 3.7710 H 0 0 0 0 0 0 2.9167 2.5988 2.4293 H 0 0 0 0 0 0 3.3073 4.9246 2.7217 H 0 0 0 0 0 0 3.2332 4.2860 4.3250 H 0 0 0 0 0 0 1.9458 6.1964 4.5452 H 0 0 0 0 0 0 0.6830 5.0261 4.3024 H 0 0 0 0 0 0 1.9373 6.8181 2.1448 H 0 0 0 0 0 0 0.4421 7.1628 2.9540 H 0 0 0 0 0 0 0.1258 6.2384 0.6822 H 0 0 0 0 0 0 -0.6992 5.3010 1.8865 H 0 0 0 0 0 0 2.0631 4.5595 0.7517 H 0 0 0 0 0 0 0.5765 4.0046 0.0668 H 0 0 0 0 0 0 -2.8187 0.8274 6.1403 H 0 0 0 0 0 0 -2.0970 2.3575 5.6573 H 0 0 0 0 0 0 -3.8448 2.1670 5.6388 H 0 0 0 0 0 0 -0.7906 2.4176 3.3166 N 0 3 0 0 0 0 -0.5268 2.9303 4.1465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 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 5 34 1 0 0 0 5 35 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 15 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 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 51 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 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 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 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00180630 > -3.41505 > 4.81934e-05 > 1 > ZINC00180630-28 $$$$ ZINC00192121 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9377 2.2076 3.3649 C 0 0 0 0 0 0 -4.4351 2.4999 3.3474 C 0 0 0 0 0 0 -3.9312 2.2696 2.0433 O 0 0 0 0 0 0 -2.6283 2.4678 1.8043 C 0 0 0 0 0 0 -1.8033 2.8656 2.6279 O 0 0 0 0 0 0 -2.2501 2.1608 0.3570 C 0 0 0 0 0 0 -0.8602 2.3961 -0.0048 N 0 0 0 0 0 0 0.2050 1.5136 0.1671 C 0 0 0 0 0 0 0.2329 0.1806 0.7647 C 0 0 0 0 0 0 -0.7673 -0.3772 1.2107 O 0 0 0 0 0 0 1.4564 -0.3806 0.7684 N 0 0 0 0 0 0 1.5311 -1.2977 1.1740 H 0 0 0 0 0 0 2.6073 0.1550 0.2830 C 0 0 0 0 0 0 3.6531 -0.4870 0.3588 O 0 0 0 0 0 0 2.5461 1.4021 -0.2805 N 0 0 0 0 0 0 1.3118 2.1039 -0.3365 C 0 0 0 0 0 0 1.0084 3.3564 -0.8477 N 0 0 0 0 0 0 -0.2976 3.4853 -0.5924 C 0 0 0 0 0 0 -1.0183 4.6381 -0.9315 N 0 0 0 0 0 0 -0.6417 5.4558 -2.0890 C 0 0 0 0 0 0 -0.1780 6.8933 -1.7606 C 0 0 0 0 0 0 0.5748 7.0536 -0.4254 C 0 0 0 0 0 0 -0.3777 7.2352 0.7716 C 0 0 0 0 0 0 -1.2037 5.9883 1.1326 C 0 0 0 0 0 0 -1.9454 5.3665 -0.0626 C 0 0 0 0 0 0 3.7546 2.0255 -0.8212 C 0 0 0 0 0 0 -6.3533 2.3759 4.3584 H 0 0 0 0 0 0 -6.4709 2.8516 2.6654 H 0 0 0 0 0 0 -6.1381 1.1719 3.0897 H 0 0 0 0 0 0 -3.9181 1.8584 4.0628 H 0 0 0 0 0 0 -4.2490 3.5345 3.6399 H 0 0 0 0 0 0 -2.8874 2.7313 -0.3166 H 0 0 0 0 0 0 -2.4848 1.1157 0.1603 H 0 0 0 0 0 0 0.1627 4.9525 -2.6274 H 0 0 0 0 0 0 -1.4761 5.4883 -2.7904 H 0 0 0 0 0 0 -1.0304 7.5730 -1.7807 H 0 0 0 0 0 0 0.4670 7.2267 -2.5744 H 0 0 0 0 0 0 1.2058 7.9404 -0.4911 H 0 0 0 0 0 0 1.2539 6.2153 -0.2615 H 0 0 0 0 0 0 -1.0510 8.0695 0.5718 H 0 0 0 0 0 0 0.2040 7.5288 1.6461 H 0 0 0 0 0 0 -1.9328 6.2682 1.8936 H 0 0 0 0 0 0 -0.5626 5.2425 1.6050 H 0 0 0 0 0 0 -2.4811 6.1403 -0.6143 H 0 0 0 0 0 0 -2.7282 4.7101 0.3019 H 0 0 0 0 0 0 4.1833 1.4057 -1.6096 H 0 0 0 0 0 0 3.5609 3.0114 -1.2443 H 0 0 0 0 0 0 4.5041 2.1438 -0.0377 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 32 1 0 0 0 6 33 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 16 2 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 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 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 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00192121 > -42.3923 > 6.68851e-05 > 1 > ZINC00192121-29 $$$$ ZINC00192121 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.3655 2.4027 2.3115 C 0 0 0 0 0 0 -4.8688 2.4056 2.6325 C 0 0 0 0 0 0 -4.1340 2.2509 1.4295 O 0 0 0 0 0 0 -2.8004 2.2341 1.4766 C 0 0 0 0 0 0 -2.1043 2.3501 2.4868 O 0 0 0 0 0 0 -2.1630 2.0514 0.1005 C 0 0 0 0 0 0 -0.7075 2.2944 0.0629 N 0 0 0 0 0 0 0.3008 1.3623 0.0581 C 0 0 0 0 0 0 0.2820 -0.1308 0.0078 C 0 0 0 0 0 0 -0.7562 -0.7744 -0.0889 O 0 0 0 0 0 0 1.5008 -0.6961 0.0743 N 0 0 0 0 0 0 1.5278 -1.7037 0.0441 H 0 0 0 0 0 0 2.6980 -0.0714 0.1826 C 0 0 0 0 0 0 3.7286 -0.7295 0.2340 O 0 0 0 0 0 0 2.7067 1.2957 0.2314 N 0 0 0 0 0 0 1.4791 2.0074 0.1773 C 0 0 0 0 0 0 -0.1262 3.5128 0.1821 C 0 0 0 0 0 0 -0.7164 4.7177 0.2454 N 0 0 0 0 0 0 -1.8240 5.0904 -0.6421 C 0 0 0 0 0 0 -1.9077 6.5829 -1.0136 C 0 0 0 0 0 0 -0.5798 7.2051 -1.4774 C 0 0 0 0 0 0 0.2619 7.7380 -0.3069 C 0 0 0 0 0 0 0.8182 6.6516 0.6249 C 0 0 0 0 0 0 -0.2605 5.7210 1.2103 C 0 0 0 0 0 0 3.9837 2.0065 0.3541 C 0 0 0 0 0 0 -6.9567 2.5194 3.2201 H 0 0 0 0 0 0 -6.6259 3.2192 1.6377 H 0 0 0 0 0 0 -6.6646 1.4670 1.8383 H 0 0 0 0 0 0 -4.6302 1.5930 3.3205 H 0 0 0 0 0 0 -4.5910 3.3411 3.1206 H 0 0 0 0 0 0 -2.6539 2.6933 -0.6270 H 0 0 0 0 0 0 -2.3601 1.0331 -0.2298 H 0 0 0 0 0 0 -1.7411 4.5147 -1.5657 H 0 0 0 0 0 0 -2.7675 4.8023 -0.1766 H 0 0 0 0 0 0 -2.3262 7.1616 -0.1888 H 0 0 0 0 0 0 -2.6374 6.6801 -1.8190 H 0 0 0 0 0 0 -0.8082 8.0473 -2.1327 H 0 0 0 0 0 0 -0.0104 6.5010 -2.0850 H 0 0 0 0 0 0 -0.3338 8.4449 0.2732 H 0 0 0 0 0 0 1.0950 8.3190 -0.7054 H 0 0 0 0 0 0 1.3242 7.1550 1.4507 H 0 0 0 0 0 0 1.5912 6.0878 0.1056 H 0 0 0 0 0 0 -1.1051 6.3019 1.5854 H 0 0 0 0 0 0 0.1384 5.2090 2.0881 H 0 0 0 0 0 0 4.6642 1.7172 -0.4498 H 0 0 0 0 0 0 3.8772 3.0898 0.3132 H 0 0 0 0 0 0 4.4694 1.7565 1.2996 H 0 0 0 0 0 0 1.2059 3.3440 0.2614 N 0 3 0 0 0 0 1.8635 4.1036 0.3656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 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 31 1 0 0 0 6 32 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 16 2 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 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 48 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 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 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00192121 > -25.8645 > 8.72842e-05 > 1 > ZINC00192121-30 $$$$ ZINC00204284 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4135 -4.8734 2.3866 C 0 0 0 0 0 0 1.2429 -4.1212 2.9465 C 0 0 0 0 0 0 0.5632 -2.9884 2.4042 C 0 0 0 0 0 0 -0.4199 -2.7298 3.3038 C 0 0 0 0 0 0 -0.2927 -3.6432 4.3225 N 0 0 0 0 0 0 -0.8738 -3.7051 5.1484 H 0 0 0 0 0 0 0.7227 -4.5015 4.1062 N 0 0 0 0 0 0 -1.4432 -1.6571 3.2112 C 0 0 0 0 0 0 -1.5116 -1.0466 1.7815 C 0 0 1 0 0 0 -0.0837 -0.8927 1.1284 C 0 0 1 0 0 0 0.4412 -0.1816 1.7663 H 0 0 0 0 0 0 0.7821 -2.1973 1.1375 C 0 0 1 0 0 0 0.4678 -2.8259 0.3027 H 0 0 0 0 0 0 2.2648 -1.8787 0.9518 C 0 0 0 0 0 0 3.0206 -1.3269 2.0056 C 0 0 0 0 0 0 4.3845 -1.0375 1.8237 C 0 0 0 0 0 0 5.0150 -1.2863 0.5793 C 0 0 0 0 0 0 4.2591 -1.8280 -0.4861 C 0 0 0 0 0 0 2.8873 -2.1237 -0.2888 C 0 0 0 0 0 0 4.9197 -2.0414 -1.6785 O 0 0 0 0 0 0 4.1708 -2.5004 -2.7937 C 0 0 0 0 0 0 6.3472 -1.0242 0.3335 O 0 0 0 0 0 0 7.1410 -0.5040 1.3885 C 0 0 0 0 0 0 -0.1046 -0.2645 -0.2814 C 0 0 0 0 0 0 -0.2233 -0.9478 -1.3000 O 0 0 0 0 0 0 0.0464 1.2475 -0.3814 C 0 0 0 0 0 0 -2.4984 -1.8521 0.9082 C 0 0 0 0 0 0 -2.0874 0.2409 1.9499 O 0 0 0 0 0 0 3.3495 -4.3744 2.6365 H 0 0 0 0 0 0 2.4606 -5.8890 2.7799 H 0 0 0 0 0 0 2.3529 -4.9407 1.3008 H 0 0 0 0 0 0 -1.1617 -0.8821 3.9262 H 0 0 0 0 0 0 -2.4162 -2.0285 3.5343 H 0 0 0 0 0 0 2.5576 -1.1358 2.9634 H 0 0 0 0 0 0 4.9270 -0.6240 2.6592 H 0 0 0 0 0 0 2.2868 -2.5349 -1.0856 H 0 0 0 0 0 0 4.8272 -2.5739 -3.6606 H 0 0 0 0 0 0 3.7533 -3.4915 -2.6123 H 0 0 0 0 0 0 3.3665 -1.8083 -3.0475 H 0 0 0 0 0 0 7.1746 -1.1883 2.2372 H 0 0 0 0 0 0 8.1628 -0.3683 1.0346 H 0 0 0 0 0 0 6.7755 0.4688 1.7199 H 0 0 0 0 0 0 1.0653 1.5390 -0.1285 H 0 0 0 0 0 0 -0.1705 1.5826 -1.3954 H 0 0 0 0 0 0 -0.6409 1.7440 0.3029 H 0 0 0 0 0 0 -2.1172 -2.8557 0.7143 H 0 0 0 0 0 0 -3.4709 -1.9651 1.3879 H 0 0 0 0 0 0 -2.6735 -1.3814 -0.0600 H 0 0 0 0 0 0 -2.9822 0.1492 2.2443 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 12 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 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 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 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 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 2 0 0 0 24 26 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 M END > ZINC00204284 > 9_R_28_10_8_27 > 10_R_24_9_12_11 > 12_S_3_14_10_13 > 24.3695 > 0.000115892 > 1 > 9_R_28_10_8_27 > 10_R_24_9_12_11 > 12_S_3_14_10_13 > 9_R_28_10_8_27 > 10_R_24_9_12_11 > 12_S_3_14_10_13 > ZINC00204284-31 $$$$ ZINC00204284 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3715 -4.9269 2.3244 C 0 0 0 0 0 0 1.2290 -4.1302 2.8597 C 0 0 0 0 0 0 0.5925 -3.0197 2.3751 C 0 0 0 0 0 0 -0.4129 -2.7495 3.3339 C 0 0 0 0 0 0 -0.4077 -3.5969 4.3487 N 0 0 0 0 0 0 0.8479 -5.2076 4.6571 H 0 0 0 0 0 0 0.6023 -4.4375 4.0484 N 0 0 0 0 0 0 -1.4020 -1.6312 3.2406 C 0 0 0 0 0 0 -1.4869 -1.0602 1.7960 C 0 0 1 0 0 0 -0.0668 -0.9003 1.1311 C 0 0 1 0 0 0 0.4612 -0.1891 1.7664 H 0 0 0 0 0 0 0.8011 -2.2023 1.1241 C 0 0 1 0 0 0 0.4864 -2.8193 0.2809 H 0 0 0 0 0 0 2.2834 -1.8805 0.9406 C 0 0 0 0 0 0 3.0345 -1.3247 1.9956 C 0 0 0 0 0 0 4.3987 -1.0339 1.8180 C 0 0 0 0 0 0 5.0342 -1.2868 0.5769 C 0 0 0 0 0 0 4.2830 -1.8331 -0.4895 C 0 0 0 0 0 0 2.9105 -2.1288 -0.2969 C 0 0 0 0 0 0 4.9485 -2.0514 -1.6783 O 0 0 0 0 0 0 4.1981 -2.4836 -2.8032 C 0 0 0 0 0 0 6.3674 -1.0254 0.3356 O 0 0 0 0 0 0 7.1470 -0.4620 1.3790 C 0 0 0 0 0 0 -0.1029 -0.2684 -0.2776 C 0 0 0 0 0 0 -0.2082 -0.9507 -1.2986 O 0 0 0 0 0 0 0.0200 1.2465 -0.3741 C 0 0 0 0 0 0 -2.4695 -1.8953 0.9456 C 0 0 0 0 0 0 -2.0804 0.2243 1.9368 O 0 0 0 0 0 0 3.3215 -4.4711 2.6044 H 0 0 0 0 0 0 2.3577 -5.9489 2.7027 H 0 0 0 0 0 0 2.3336 -4.9725 1.2359 H 0 0 0 0 0 0 -1.0766 -0.8476 3.9265 H 0 0 0 0 0 0 -2.3799 -1.9550 3.5985 H 0 0 0 0 0 0 2.5662 -1.1298 2.9502 H 0 0 0 0 0 0 4.9373 -0.6160 2.6537 H 0 0 0 0 0 0 2.3134 -2.5434 -1.0946 H 0 0 0 0 0 0 4.8562 -2.5496 -3.6694 H 0 0 0 0 0 0 3.7696 -3.4731 -2.6395 H 0 0 0 0 0 0 3.4018 -1.7790 -3.0477 H 0 0 0 0 0 0 7.1919 -1.1236 2.2450 H 0 0 0 0 0 0 8.1670 -0.3144 1.0244 H 0 0 0 0 0 0 6.7607 0.5113 1.6845 H 0 0 0 0 0 0 0.9896 1.5691 0.0038 H 0 0 0 0 0 0 -0.0745 1.5683 -1.4109 H 0 0 0 0 0 0 -0.7626 1.7280 0.2114 H 0 0 0 0 0 0 -2.0819 -2.9005 0.7748 H 0 0 0 0 0 0 -3.4384 -2.0047 1.4336 H 0 0 0 0 0 0 -2.6525 -1.4488 -0.0325 H 0 0 0 0 0 0 -2.9409 0.1290 2.3200 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 12 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 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 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 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 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 2 0 0 0 24 26 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 M END > ZINC00204284 > 9_R_28_10_8_27 > 10_R_24_9_12_11 > 12_S_3_14_10_13 > 30.0235 > 8.17117e-05 > 1 > 9_R_28_10_8_27 > 10_R_24_9_12_11 > 12_S_3_14_10_13 > 9_R_28_10_8_27 > 10_R_24_9_12_11 > 12_S_3_14_10_13 > ZINC00204284-32 $$$$ ZINC00223143 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.3700 10.4442 0.4352 C 0 0 0 0 0 0 -0.1593 9.0454 0.0974 N 0 0 0 0 0 0 -1.0804 8.3453 -0.6733 C 0 0 0 0 0 0 -0.9930 7.0235 -0.9365 C 0 0 0 0 0 0 0.1481 6.1652 -0.3629 C 0 0 1 0 0 0 1.2265 7.0692 0.2597 C 0 0 0 0 0 0 1.0126 8.3883 0.4547 C 0 0 0 0 0 0 2.5511 6.4944 0.6169 C 0 0 0 0 0 0 3.4389 7.1273 1.1930 O 0 0 0 0 0 0 2.6892 5.2104 0.2390 O 0 0 0 0 0 0 3.8824 4.5178 0.5596 C 0 0 0 0 0 0 -0.3666 5.1239 0.6317 C 0 0 0 0 0 0 -1.0138 5.5345 1.8169 C 0 0 0 0 0 0 -1.4872 4.5766 2.7319 C 0 0 0 0 0 0 -1.3138 3.2077 2.4622 C 0 0 0 0 0 0 -0.6711 2.7753 1.2862 C 0 0 0 0 0 0 -0.1974 3.7465 0.3703 C 0 0 0 0 0 0 -0.5500 1.4115 1.1138 O 0 0 0 0 0 0 0.0939 0.9466 -0.0633 C 0 0 0 0 0 0 -1.7659 2.2688 3.3370 O 0 0 0 0 0 0 -2.0005 6.4008 -1.8363 C 0 0 0 0 0 0 -2.9895 6.9952 -2.2716 O 0 0 0 0 0 0 -1.7200 5.1198 -2.1373 O 0 0 0 0 0 0 -2.6210 4.3840 -2.9455 C 0 0 0 0 0 0 -1.4329 10.6643 0.5413 H 0 0 0 0 0 0 0.1177 10.6959 1.3777 H 0 0 0 0 0 0 0.0377 11.0878 -0.3448 H 0 0 0 0 0 0 -1.8708 8.9589 -1.0857 H 0 0 0 0 0 0 0.6148 5.6597 -1.2096 H 0 0 0 0 0 0 1.7716 9.0337 0.8774 H 0 0 0 0 0 0 3.8272 3.4931 0.1926 H 0 0 0 0 0 0 4.7469 4.9996 0.1012 H 0 0 0 0 0 0 4.0334 4.4856 1.6394 H 0 0 0 0 0 0 -1.1482 6.5865 2.0261 H 0 0 0 0 0 0 -1.9826 4.8896 3.6391 H 0 0 0 0 0 0 0.3003 3.4578 -0.5420 H 0 0 0 0 0 0 0.1131 -0.1431 -0.0574 H 0 0 0 0 0 0 1.1266 1.2943 -0.1162 H 0 0 0 0 0 0 -0.4403 1.2620 -0.9607 H 0 0 0 0 0 0 -1.5576 1.4149 2.9832 H 0 0 0 0 0 0 -3.6046 4.3285 -2.4772 H 0 0 0 0 0 0 -2.7285 4.8459 -3.9278 H 0 0 0 0 0 0 -2.2516 3.3681 -3.0837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 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 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 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 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00223143 > 7.95159 > 9.81363e-05 > 1 > 5_ANR_4_6_12_29 > 5_ANR_4_6_12_29 > ZINC00223143-33 $$$$ ZINC00223146 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.5091 4.3311 -2.7772 C 0 0 0 0 0 0 1.0380 3.2531 -1.9222 N 0 0 0 0 0 0 1.8611 2.6944 -0.9509 C 0 0 0 0 0 0 1.4577 1.7512 -0.0724 C 0 0 0 0 0 0 0.0091 1.2323 -0.0604 C 0 0 2 0 0 0 -0.7402 1.7316 -1.3084 C 0 0 0 0 0 0 -0.2118 2.6759 -2.1166 C 0 0 0 0 0 0 -2.0583 1.1389 -1.6595 C 0 0 0 0 0 0 -2.7740 1.5547 -2.5740 O 0 0 0 0 0 0 -2.3907 0.0962 -0.8793 O 0 0 0 0 0 0 -3.6432 -0.5393 -1.0607 C 0 0 0 0 0 0 -0.7199 1.6081 1.2298 C 0 0 0 0 0 0 -0.9211 2.9639 1.5661 C 0 0 0 0 0 0 -1.5924 3.3132 2.7543 C 0 0 0 0 0 0 -2.0736 2.3054 3.6259 C 0 0 0 0 0 0 -1.8677 0.9556 3.2812 C 0 0 0 0 0 0 -1.1982 0.6033 2.0962 C 0 0 0 0 0 0 -2.3329 -0.0065 4.1236 O 0 0 0 0 0 0 -2.7414 2.5453 4.8096 O 0 0 0 0 0 0 -2.9637 3.8970 5.1834 C 0 0 0 0 0 0 2.4504 1.1791 0.8761 C 0 0 0 0 0 0 3.5979 1.6115 1.0093 O 0 0 0 0 0 0 1.9705 0.1351 1.5733 O 0 0 0 0 0 0 2.7846 -0.4819 2.5541 C 0 0 0 0 0 0 2.0075 3.9252 -3.6580 H 0 0 0 0 0 0 0.6798 4.9565 -3.1098 H 0 0 0 0 0 0 2.2162 4.9698 -2.2466 H 0 0 0 0 0 0 2.8818 3.0532 -0.9743 H 0 0 0 0 0 0 0.0638 0.1454 -0.1406 H 0 0 0 0 0 0 -0.7268 3.0210 -3.0036 H 0 0 0 0 0 0 -3.7260 -0.9561 -2.0652 H 0 0 0 0 0 0 -3.7543 -1.3516 -0.3427 H 0 0 0 0 0 0 -4.4612 0.1658 -0.9071 H 0 0 0 0 0 0 -0.5579 3.7410 0.9080 H 0 0 0 0 0 0 -1.7247 4.3611 2.9729 H 0 0 0 0 0 0 -1.0537 -0.4397 1.8558 H 0 0 0 0 0 0 -2.7490 0.4267 4.8566 H 0 0 0 0 0 0 -3.5749 4.4192 4.4460 H 0 0 0 0 0 0 -3.4979 3.9253 6.1330 H 0 0 0 0 0 0 -2.0232 4.4331 5.3186 H 0 0 0 0 0 0 3.0687 0.2330 3.3274 H 0 0 0 0 0 0 2.2398 -1.2981 3.0283 H 0 0 0 0 0 0 3.6914 -0.8900 2.1062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 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 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 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 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00223146 > 7.98838 > 0.000106305 > 1 > 5_ANS_4_6_12_29 > 5_ANS_4_6_12_29 > ZINC00223146-34 $$$$ ZINC00227818 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.0754 7.8459 7.7030 C 0 0 0 0 0 0 -5.4006 6.7803 6.8538 C 0 0 0 0 0 0 -5.2890 5.6233 7.2586 O 0 0 0 0 0 0 -4.9717 7.2690 5.6699 O 0 0 0 0 0 0 -4.3445 6.4612 4.7501 C 0 0 0 0 0 0 -3.0791 6.8425 4.2676 C 0 0 0 0 0 0 -2.4177 6.0547 3.3079 C 0 0 0 0 0 0 -3.0118 4.8803 2.7951 C 0 0 0 0 0 0 -4.2855 4.4898 3.2858 C 0 0 0 0 0 0 -4.9443 5.2855 4.2466 C 0 0 0 0 0 0 -4.9549 3.2007 2.8435 C 0 0 0 0 0 0 -4.3274 2.5837 1.5923 C 0 0 0 0 0 0 -2.7887 2.6037 1.6621 C 0 0 2 0 0 0 -2.5389 2.1189 2.6077 H 0 0 0 0 0 0 -2.2482 4.0550 1.7486 C 0 0 1 0 0 0 -1.2146 4.0000 2.0933 H 0 0 0 0 0 0 -2.2424 4.7268 0.3477 C 0 0 2 0 0 0 -3.2669 4.8822 0.0080 H 0 0 0 0 0 0 -1.4572 3.8946 -0.6797 C 0 0 0 0 0 0 -1.9595 2.4398 -0.8316 C 0 0 2 0 0 0 -2.1300 1.7512 0.5466 C 0 0 1 0 0 0 -2.7482 0.8622 0.4033 H 0 0 0 0 0 0 -0.7324 1.2230 0.9201 C 0 0 0 0 0 0 -0.0803 0.8003 -0.3992 C 0 0 0 0 0 0 -0.8275 1.6086 -1.4439 C 0 0 0 0 0 0 -0.5418 1.6041 -2.6388 O 0 0 0 0 0 0 -3.2174 2.3643 -1.7266 C 0 0 0 0 0 0 -1.5865 5.9810 0.3828 O 0 0 0 0 0 0 -6.9288 8.2661 7.1718 H 0 0 0 0 0 0 -6.4257 7.4155 8.6410 H 0 0 0 0 0 0 -5.3725 8.6473 7.9284 H 0 0 0 0 0 0 -2.6103 7.7430 4.6354 H 0 0 0 0 0 0 -1.4454 6.3643 2.9521 H 0 0 0 0 0 0 -5.9129 4.9821 4.6167 H 0 0 0 0 0 0 -4.8830 2.4947 3.6720 H 0 0 0 0 0 0 -6.0185 3.3767 2.6772 H 0 0 0 0 0 0 -4.7047 1.5687 1.4650 H 0 0 0 0 0 0 -4.6703 3.1487 0.7287 H 0 0 0 0 0 0 -0.4064 3.8939 -0.3799 H 0 0 0 0 0 0 -1.4789 4.3867 -1.6534 H 0 0 0 0 0 0 -0.7882 0.3948 1.6274 H 0 0 0 0 0 0 -0.1315 2.0058 1.3848 H 0 0 0 0 0 0 -0.2337 -0.2599 -0.5992 H 0 0 0 0 0 0 0.9885 1.0124 -0.4227 H 0 0 0 0 0 0 -3.5902 1.3426 -1.8074 H 0 0 0 0 0 0 -4.0294 2.9851 -1.3559 H 0 0 0 0 0 0 -3.0003 2.7059 -2.7400 H 0 0 0 0 0 0 -1.8108 6.4654 -0.3975 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 5 10 2 0 0 0 5 6 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 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 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 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 28 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 27 1 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 2 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 M END > ZINC00227818 > 13_S_15_21_12_14 > 15_R_17_8_13_16 > 17_S_28_15_19_18 > 20_R_25_21_19_27 > 21_S_20_13_23_22 > 32.8227 > 9.80648e-05 > 1 > 13_S_15_21_12_14 > 15_R_17_8_13_16 > 17_S_28_15_19_18 > 20_R_25_21_19_27 > 21_S_20_13_23_22 > 13_S_15_21_12_14 > 15_R_17_8_13_16 > 17_S_28_15_19_18 > 20_R_25_21_19_27 > 21_S_20_13_23_22 > ZINC00227818-35 $$$$ ZINC00236385 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.2333 1.7941 1.3814 C 0 0 0 0 0 0 0.2146 1.3933 -0.0265 C 0 0 0 0 0 0 0.1487 -0.0173 -0.1505 O 0 0 0 0 0 0 0.4950 -0.6018 -1.3227 C 0 0 0 0 0 0 0.8955 0.0572 -2.2844 O 0 0 0 0 0 0 0.3648 -2.0934 -1.3013 C 0 0 0 0 0 0 0.1342 -2.7354 -0.1305 C 0 0 0 0 0 0 -0.0265 -4.1688 0.1008 C 0 0 0 0 0 0 -0.6960 -4.7162 1.1598 C 0 0 0 0 0 0 -0.6207 -6.0860 0.9828 N 0 0 0 0 0 0 -1.0297 -6.7641 1.6111 H 0 0 0 0 0 0 0.0718 -6.4110 -0.1697 C 0 0 0 0 0 0 0.4486 -5.2191 -0.7235 C 0 0 0 0 0 0 1.1969 -5.0810 -1.9704 C 0 0 0 0 0 0 1.2384 -4.0204 -2.8128 C 0 0 0 0 0 0 0.4199 -2.7850 -2.6243 C 0 0 0 0 0 0 -0.2087 -2.3199 -3.5806 O 0 0 0 0 0 0 2.0737 -4.0839 -4.0539 C 0 0 0 0 0 0 2.3368 -3.1206 -4.7768 O 0 0 0 0 0 0 2.5551 -5.3237 -4.3124 O 0 0 0 0 0 0 3.3578 -5.5363 -5.4614 C 0 0 0 0 0 0 3.7611 -7.0116 -5.5249 C 0 0 0 0 0 0 0.2801 -7.8275 -0.5942 C 0 0 0 0 0 0 -1.4057 -4.1070 2.3240 C 0 0 0 0 0 0 -1.2572 1.4725 1.5724 H 0 0 0 0 0 0 0.4090 1.3455 2.1393 H 0 0 0 0 0 0 -0.1935 2.8762 1.5062 H 0 0 0 0 0 0 1.2347 1.7344 -0.2096 H 0 0 0 0 0 0 -0.4276 1.8611 -0.7743 H 0 0 0 0 0 0 0.0897 -2.1621 0.7825 H 0 0 0 0 0 0 1.8043 -5.9465 -2.1859 H 0 0 0 0 0 0 2.8018 -5.2581 -6.3581 H 0 0 0 0 0 0 4.2456 -4.9038 -5.4156 H 0 0 0 0 0 0 4.3306 -7.3004 -4.6414 H 0 0 0 0 0 0 2.8830 -7.6548 -5.5863 H 0 0 0 0 0 0 4.3801 -7.2057 -6.4008 H 0 0 0 0 0 0 1.3034 -8.1438 -0.3911 H 0 0 0 0 0 0 -0.3944 -8.5059 -0.0715 H 0 0 0 0 0 0 0.1004 -7.9396 -1.6639 H 0 0 0 0 0 0 -0.6914 -3.7412 3.0619 H 0 0 0 0 0 0 -2.0185 -3.2639 2.0036 H 0 0 0 0 0 0 -2.0615 -4.8263 2.8147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 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 2 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 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00236385 > 21.0417 > 9.40715e-05 > 1 > ZINC00236385-36 $$$$ ZINC00238499 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.1967 3.8096 0.8420 C 0 0 0 0 0 0 -1.5508 3.4128 -0.5097 C 0 0 2 0 0 0 -2.4415 3.9601 -1.6635 C 0 0 0 0 0 0 -3.8266 3.2975 -1.7740 C 0 0 0 0 0 0 -3.7072 1.7731 -1.9076 C 0 0 2 0 0 0 -4.7046 1.3312 -1.8838 H 0 0 0 0 0 0 -2.8588 1.1773 -0.7725 C 0 0 0 0 0 0 -1.5138 1.8771 -0.5934 C 0 0 0 0 0 0 -0.3781 1.1634 -0.4949 C 0 0 0 0 0 0 0.9924 1.7542 -0.2594 C 0 0 0 0 0 0 0.9301 3.2105 0.2417 C 0 0 2 0 0 0 0.5769 3.1434 1.2709 H 0 0 0 0 0 0 -0.1074 4.0507 -0.5470 C 0 0 1 0 0 0 -0.1916 5.0168 -0.0488 H 0 0 0 0 0 0 0.4744 4.3952 -1.9387 C 0 0 0 0 0 0 1.7964 5.1759 -1.8150 C 0 0 0 0 0 0 2.9070 4.4301 -1.0244 C 0 0 2 0 0 0 2.3316 3.8754 0.3089 C 0 0 1 0 0 0 3.0326 3.1267 0.6821 H 0 0 0 0 0 0 2.3970 5.0426 1.3176 C 0 0 0 0 0 0 3.3202 6.1058 0.7129 C 0 0 0 0 0 0 3.9830 5.4334 -0.5021 C 0 0 1 0 0 0 5.3516 4.8345 -0.0916 C 0 0 0 0 0 0 6.3417 5.9647 -0.3400 C 0 0 0 0 0 0 5.6380 6.7661 -1.4169 C 0 0 0 0 0 0 6.1948 7.6086 -2.1142 O 0 0 0 0 0 0 4.3558 6.4026 -1.4728 O 0 0 0 0 0 0 3.5174 3.3491 -1.9490 C 0 0 0 0 0 0 -3.1322 1.4598 -3.1609 O 0 0 0 0 0 0 -2.2756 4.8925 0.9430 H 0 0 0 0 0 0 -3.2013 3.4098 0.9659 H 0 0 0 0 0 0 -1.6159 3.4458 1.6887 H 0 0 0 0 0 0 -2.5541 5.0411 -1.5776 H 0 0 0 0 0 0 -1.9576 3.7783 -2.6228 H 0 0 0 0 0 0 -4.4358 3.5475 -0.9061 H 0 0 0 0 0 0 -4.3601 3.7029 -2.6346 H 0 0 0 0 0 0 -3.4073 1.2642 0.1653 H 0 0 0 0 0 0 -2.7148 0.1080 -0.9293 H 0 0 0 0 0 0 -0.4135 0.0873 -0.5796 H 0 0 0 0 0 0 1.5169 1.1375 0.4709 H 0 0 0 0 0 0 1.5397 1.6619 -1.1923 H 0 0 0 0 0 0 0.5958 3.4941 -2.5391 H 0 0 0 0 0 0 -0.2050 5.0416 -2.4922 H 0 0 0 0 0 0 2.1621 5.4335 -2.8100 H 0 0 0 0 0 0 1.5674 6.1321 -1.3462 H 0 0 0 0 0 0 2.7790 4.6914 2.2768 H 0 0 0 0 0 0 1.4161 5.4767 1.5109 H 0 0 0 0 0 0 4.0398 6.4891 1.4371 H 0 0 0 0 0 0 2.7243 6.9611 0.3923 H 0 0 0 0 0 0 5.3668 4.4830 0.9403 H 0 0 0 0 0 0 5.6539 3.9974 -0.7171 H 0 0 0 0 0 0 7.3151 5.6075 -0.6755 H 0 0 0 0 0 0 6.4728 6.5913 0.5418 H 0 0 0 0 0 0 4.1982 3.8003 -2.6717 H 0 0 0 0 0 0 4.0701 2.5923 -1.3932 H 0 0 0 0 0 0 2.7653 2.8266 -2.5357 H 0 0 0 0 0 0 -3.0511 0.5218 -3.2386 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 8 1 0 0 0 2 13 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 6 1 0 0 0 5 7 1 0 0 0 5 29 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 9 10 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 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 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 17 28 1 0 0 0 18 19 1 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 27 1 0 0 0 22 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 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC00238499 > 2_R_8_13_3_1 > 5_R_29_7_4_6 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_R_22_18_16_28 > 18_S_17_11_20_19 > 22_R_27_17_23_21 > 47.2148 > 0.000113373 > 1 > 2_R_8_13_3_1 > 5_R_29_7_4_6 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_R_22_18_16_28 > 18_S_17_11_20_19 > 22_R_27_17_23_21 > 2_R_8_13_3_1 > 5_R_29_7_4_6 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_R_22_18_16_28 > 18_S_17_11_20_19 > 22_R_27_17_23_21 > ZINC00238499-37 $$$$ ZINC00249298 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.9693 3.3457 -0.3106 C 0 0 0 0 0 0 -0.0445 2.2197 -0.0585 C 0 0 1 0 0 0 0.5278 1.3028 0.0853 H 0 0 0 0 0 0 -0.8601 2.4783 1.2205 C 0 0 0 0 0 0 -1.8803 1.3560 1.4694 C 0 0 2 0 0 0 -1.3331 0.4286 1.6437 H 0 0 0 0 0 0 -2.8121 1.1693 0.2552 C 0 0 0 0 0 0 -2.0470 0.9199 -1.0685 C 0 0 0 0 0 0 -0.9829 2.0285 -1.2693 C 0 0 0 0 0 0 -3.0476 0.9745 -2.2391 C 0 0 0 0 0 0 -1.3951 -0.4802 -1.0744 C 0 0 0 0 0 0 -2.6617 1.6620 2.6708 N 0 0 2 0 0 0 -3.0251 0.3939 3.7678 S 0 0 0 0 0 0 -3.8769 0.9765 4.8121 O 0 0 0 0 0 0 -3.4795 -0.7529 2.9686 O 0 0 0 0 0 0 -1.4264 0.0078 4.4707 C 0 0 0 0 0 0 -1.0021 -1.3283 4.5590 C 0 0 0 0 0 0 0.2750 -1.6166 5.0755 C 0 0 0 0 0 0 1.1343 -0.5684 5.4964 C 0 0 0 0 0 0 0.7011 0.7764 5.3968 C 0 0 0 0 0 0 -0.5879 1.0573 4.8821 C 0 0 0 0 0 0 1.5825 1.7534 5.8119 O 0 0 0 0 0 0 1.1774 3.1115 5.7247 C 0 0 0 0 0 0 2.3986 -0.7797 6.0050 O 0 0 0 0 0 0 2.8587 -2.1149 6.1488 C 0 0 0 0 0 0 0.4724 4.3047 -0.4608 H 0 0 0 0 0 0 1.6541 3.4548 0.5312 H 0 0 0 0 0 0 1.5714 3.1416 -1.1966 H 0 0 0 0 0 0 -0.1876 2.5610 2.0758 H 0 0 0 0 0 0 -1.3752 3.4367 1.1390 H 0 0 0 0 0 0 -3.4295 2.0622 0.1454 H 0 0 0 0 0 0 -3.5054 0.3470 0.4418 H 0 0 0 0 0 0 -1.4863 2.9761 -1.4688 H 0 0 0 0 0 0 -0.3922 1.8151 -2.1617 H 0 0 0 0 0 0 -2.5517 0.8083 -3.1962 H 0 0 0 0 0 0 -3.8227 0.2138 -2.1365 H 0 0 0 0 0 0 -3.5482 1.9419 -2.2967 H 0 0 0 0 0 0 -0.6647 -0.6103 -0.2774 H 0 0 0 0 0 0 -2.1435 -1.2641 -0.9503 H 0 0 0 0 0 0 -0.8783 -0.6720 -2.0153 H 0 0 0 0 0 0 -3.5212 2.1658 2.4608 H 0 0 0 0 0 0 -1.6570 -2.1214 4.2275 H 0 0 0 0 0 0 0.5740 -2.6515 5.1336 H 0 0 0 0 0 0 -0.9635 2.0638 4.7834 H 0 0 0 0 0 0 1.9817 3.7498 6.0902 H 0 0 0 0 0 0 0.9704 3.4008 4.6934 H 0 0 0 0 0 0 0.2978 3.3059 6.3398 H 0 0 0 0 0 0 2.9173 -2.6226 5.1852 H 0 0 0 0 0 0 3.8614 -2.1042 6.5760 H 0 0 0 0 0 0 2.2201 -2.6869 6.8231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 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 2 0 0 0 13 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 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 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC00249298 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 0.539153 > 7.23217e-05 > 1 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 12_R_13_5_41 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 12_R_13_5_41 > ZINC00249298-38 $$$$ ZINC00250096 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.2881 -1.3454 -0.2194 C 0 0 0 0 0 0 2.1285 -0.3885 -0.0353 C 0 0 0 0 0 0 2.2287 0.9370 -0.4885 C 0 0 0 0 0 0 1.1601 1.8438 -0.3213 C 0 0 0 0 0 0 -0.0423 1.4139 0.3187 C 0 0 0 0 0 0 -0.1333 0.0668 0.7815 C 0 0 0 0 0 0 0.9507 -0.8175 0.5979 C 0 0 0 0 0 0 -1.3690 -0.4862 1.4762 C 0 0 0 0 0 0 -1.4666 2.5415 0.5674 S 0 0 0 0 0 0 -1.2414 3.8791 0.0013 O 0 0 0 0 0 0 -2.7195 1.8346 0.2625 O 0 0 0 0 0 0 -1.5444 2.8074 2.2639 N 0 0 0 0 0 0 -0.4986 3.3441 2.9951 C 0 0 0 0 0 0 0.8000 3.2308 2.7005 N 0 0 0 0 0 0 1.6074 3.8688 3.6288 N 0 0 0 0 0 0 0.8991 4.4294 4.6154 C 0 0 0 0 0 0 -0.8423 4.2235 4.4758 S 0 0 0 0 0 0 1.5306 5.2056 5.7258 C 0 0 0 0 0 0 1.5642 6.7300 5.4826 C 0 0 0 0 0 0 1.9952 7.4798 6.7530 C 0 0 0 0 0 0 2.4593 7.1206 4.2936 C 0 0 0 0 0 0 1.3719 3.2569 -0.8398 C 0 0 0 0 0 0 3.9706 -1.2751 0.6279 H 0 0 0 0 0 0 2.9377 -2.3752 -0.2947 H 0 0 0 0 0 0 3.8437 -1.1131 -1.1285 H 0 0 0 0 0 0 3.1414 1.2622 -0.9670 H 0 0 0 0 0 0 0.8807 -1.8376 0.9474 H 0 0 0 0 0 0 -2.1870 -0.6022 0.7648 H 0 0 0 0 0 0 -1.1751 -1.4669 1.9106 H 0 0 0 0 0 0 -1.6972 0.1608 2.2876 H 0 0 0 0 0 0 -2.4685 3.0308 2.5860 H 0 0 0 0 0 0 0.9742 4.9868 6.6376 H 0 0 0 0 0 0 2.5406 4.8265 5.8879 H 0 0 0 0 0 0 0.5476 7.0524 5.2513 H 0 0 0 0 0 0 3.0086 7.2080 7.0510 H 0 0 0 0 0 0 1.9742 8.5595 6.5997 H 0 0 0 0 0 0 1.3318 7.2581 7.5897 H 0 0 0 0 0 0 3.4903 6.8006 4.4487 H 0 0 0 0 0 0 2.1116 6.6692 3.3635 H 0 0 0 0 0 0 2.4664 8.2005 4.1420 H 0 0 0 0 0 0 1.2820 3.9825 -0.0310 H 0 0 0 0 0 0 2.3643 3.3829 -1.2721 H 0 0 0 0 0 0 0.6474 3.4958 -1.6186 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 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 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 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 31 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 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00250096 > -7.10446 > 5.7597e-05 > 1 > ZINC00250096-39 $$$$ ZINC00284468 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.4405 5.8336 -1.2521 C 0 0 0 0 0 0 3.6327 6.1853 0.0130 C 0 0 0 0 0 0 3.4259 7.7154 0.0277 C 0 0 0 0 0 0 4.4522 5.8111 1.2642 C 0 0 0 0 0 0 2.3081 5.4008 0.0124 C 0 0 0 0 0 0 1.0470 6.0414 0.0263 C 0 0 0 0 0 0 -0.1398 5.2869 0.0293 C 0 0 0 0 0 0 -0.0924 3.8793 0.0178 C 0 0 0 0 0 0 -1.2986 3.1487 0.0231 C 0 0 0 0 0 0 -1.2947 1.7341 0.0130 C 0 0 0 0 0 0 -0.0456 1.0737 -0.0050 C 0 0 0 0 0 0 1.1680 1.7918 -0.0108 C 0 0 0 0 0 0 1.1574 3.2114 0.0015 C 0 0 0 0 0 0 2.3411 3.9870 0.0001 C 0 0 0 0 0 0 2.6927 0.8237 -0.0551 S 0 0 0 0 0 0 3.5944 1.2475 1.0241 O 0 0 0 0 0 0 2.3517 -0.5946 -0.2307 O 0 0 0 0 0 0 3.4245 1.2910 -1.5182 N 0 0 0 0 0 0 -2.5896 0.9025 0.0227 C 0 0 0 0 0 0 -2.6160 0.0069 1.2769 C 0 0 0 0 0 0 -3.8647 1.7731 0.0402 C 0 0 0 0 0 0 -2.6429 0.0182 -1.2388 C 0 0 0 0 0 0 3.8764 6.0680 -2.1556 H 0 0 0 0 0 0 5.3764 6.3915 -1.2955 H 0 0 0 0 0 0 4.6989 4.7756 -1.2955 H 0 0 0 0 0 0 2.8842 8.0402 0.9169 H 0 0 0 0 0 0 4.3800 8.2435 0.0278 H 0 0 0 0 0 0 2.8750 8.0563 -0.8496 H 0 0 0 0 0 0 4.7103 4.7522 1.2879 H 0 0 0 0 0 0 5.3888 6.3676 1.3096 H 0 0 0 0 0 0 3.8965 6.0292 2.1770 H 0 0 0 0 0 0 0.9581 7.1163 0.0371 H 0 0 0 0 0 0 -1.0903 5.8001 0.0422 H 0 0 0 0 0 0 -2.2248 3.7017 0.0374 H 0 0 0 0 0 0 -0.0083 -0.0049 -0.0111 H 0 0 0 0 0 0 3.3033 3.5010 -0.0080 H 0 0 0 0 0 0 2.8988 0.8838 -2.2878 H 0 0 0 0 0 0 4.3812 0.9452 -1.5155 H 0 0 0 0 0 0 -2.5585 0.6042 2.1878 H 0 0 0 0 0 0 -3.5334 -0.5804 1.3285 H 0 0 0 0 0 0 -1.7857 -0.6990 1.2984 H 0 0 0 0 0 0 -3.9274 2.4154 -0.8391 H 0 0 0 0 0 0 -4.7644 1.1567 0.0464 H 0 0 0 0 0 0 -3.9092 2.4058 0.9276 H 0 0 0 0 0 0 -1.8140 -0.6882 -1.2835 H 0 0 0 0 0 0 -3.5616 -0.5683 -1.2754 H 0 0 0 0 0 0 -2.6051 0.6235 -2.1453 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 14 2 0 0 0 5 6 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 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 19 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 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 22 47 1 0 0 0 M END > ZINC00284468 > -15.2906 > 0.000110816 > 1 > ZINC00284468-40 $$$$ ZINC00289558 3D Structure written by MMmdl. 46 46 0 0 1 0 999 V2000 4.2163 -1.7572 -1.6548 C 0 0 0 0 0 0 3.8316 -1.0834 -0.3221 C 0 0 0 0 0 0 4.9012 -0.0215 0.0311 C 0 0 0 0 0 0 3.8001 -2.1515 0.7897 C 0 0 0 0 0 0 2.4118 -0.4815 -0.4654 C 0 0 0 0 0 0 1.4753 -1.2231 -0.7566 O 0 0 0 0 0 0 2.2796 0.8434 -0.2751 N 0 0 0 0 0 0 1.1124 1.6546 -0.3441 C 0 0 0 0 0 0 -0.2004 1.1493 -0.1927 C 0 0 0 0 0 0 -1.3165 2.0083 -0.2497 C 0 0 0 0 0 0 -1.1157 3.3899 -0.4762 C 0 0 0 0 0 0 0.1883 3.9157 -0.6151 C 0 0 0 0 0 0 1.2943 3.0384 -0.5389 C 0 0 0 0 0 0 0.3967 5.3590 -0.8429 N 0 3 0 0 0 0 1.5511 5.7743 -0.8815 O 0 0 0 0 0 0 -0.5872 6.0757 -0.9892 O 0 5 0 0 0 0 -2.6012 1.4152 -0.1148 N 0 0 0 0 0 0 -3.7559 1.9721 0.2887 C 0 0 0 0 0 0 -3.8560 3.1477 0.6334 O 0 0 0 0 0 0 -5.0089 1.0630 0.3360 C 0 0 0 0 0 0 -6.0834 1.6630 -0.5930 C 0 0 0 0 0 0 -4.7129 -0.3898 -0.1095 C 0 0 0 0 0 0 -5.5478 1.0439 1.7807 C 0 0 0 0 0 0 4.2337 -1.0387 -2.4753 H 0 0 0 0 0 0 5.2028 -2.2179 -1.5997 H 0 0 0 0 0 0 3.5080 -2.5418 -1.9271 H 0 0 0 0 0 0 4.6886 0.4711 0.9813 H 0 0 0 0 0 0 5.8855 -0.4811 0.1286 H 0 0 0 0 0 0 4.9868 0.7441 -0.7415 H 0 0 0 0 0 0 3.0815 -2.9422 0.5664 H 0 0 0 0 0 0 4.7734 -2.6261 0.9158 H 0 0 0 0 0 0 3.5175 -1.7195 1.7507 H 0 0 0 0 0 0 3.1506 1.3230 -0.1134 H 0 0 0 0 0 0 -0.3664 0.0974 -0.0145 H 0 0 0 0 0 0 -1.9567 4.0644 -0.5491 H 0 0 0 0 0 0 2.2918 3.4394 -0.6474 H 0 0 0 0 0 0 -2.6540 0.4230 -0.2840 H 0 0 0 0 0 0 -5.7373 1.7082 -1.6265 H 0 0 0 0 0 0 -6.9998 1.0728 -0.5781 H 0 0 0 0 0 0 -6.3481 2.6794 -0.2959 H 0 0 0 0 0 0 -3.9781 -0.8728 0.5365 H 0 0 0 0 0 0 -5.6165 -0.9992 -0.0692 H 0 0 0 0 0 0 -4.3481 -0.4347 -1.1369 H 0 0 0 0 0 0 -5.8053 2.0468 2.1260 H 0 0 0 0 0 0 -6.4468 0.4329 1.8640 H 0 0 0 0 0 0 -4.8103 0.6419 2.4766 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 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 34 1 0 0 0 10 11 1 0 0 0 10 17 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 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 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 23 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC00289558 > 2.40587 > 8.57125e-05 > 1 > ZINC00289558-41 $$$$ ZINC00290912 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0341 -3.9996 -2.7514 C 0 0 0 0 0 0 1.0050 -2.8578 -2.8411 C 0 0 0 0 0 0 2.1789 -3.1335 -1.8627 C 0 0 0 0 0 0 1.8978 -2.7507 -0.4155 C 0 0 0 0 0 0 0.8494 -1.8897 -0.0590 C 0 0 0 0 0 0 0.6888 -1.6500 1.3125 C 0 0 0 0 0 0 1.5081 -2.2052 2.2218 N 0 0 0 0 0 0 2.4832 -2.9903 1.7831 C 0 0 0 0 0 0 2.7113 -3.2954 0.5097 N 0 0 0 0 0 0 3.3500 -3.6009 2.6428 N 0 0 0 0 0 0 3.5238 -3.5319 3.9738 C 0 0 0 0 0 0 2.9418 -2.7693 4.7437 O 0 0 0 0 0 0 4.5909 -4.4551 4.4591 C 0 0 1 0 0 0 5.6076 -4.1104 4.2790 H 0 0 0 0 0 0 4.3732 -5.1121 5.8022 C 0 0 0 0 0 0 4.3327 -5.9618 4.5508 C 0 0 1 0 0 0 2.9660 -6.5397 4.1818 C 0 0 0 0 0 0 5.5527 -6.8317 4.2569 C 0 0 0 0 0 0 5.6797 -7.6137 2.9694 C 0 0 0 0 0 0 5.5118 -8.3438 4.2830 C 0 0 0 0 0 0 -0.0498 -1.2862 -1.0645 C 0 0 0 0 0 0 -1.0447 -0.6221 -0.7866 O 0 0 0 0 0 0 0.3417 -1.4906 -2.5311 C 0 0 0 0 0 0 1.5450 -2.8200 -4.2859 C 0 0 0 0 0 0 -0.8766 -3.8254 -3.4222 H 0 0 0 0 0 0 0.4030 -4.9612 -3.0242 H 0 0 0 0 0 0 -0.4398 -4.1068 -1.7444 H 0 0 0 0 0 0 3.0529 -2.5541 -2.1631 H 0 0 0 0 0 0 2.4831 -4.1802 -1.9112 H 0 0 0 0 0 0 -0.0946 -1.0102 1.6925 H 0 0 0 0 0 0 3.9596 -4.2458 2.1741 H 0 0 0 0 0 0 5.2389 -5.1936 6.4560 H 0 0 0 0 0 0 3.4346 -4.9152 6.3189 H 0 0 0 0 0 0 2.8880 -6.7020 3.1073 H 0 0 0 0 0 0 2.7991 -7.4872 4.6926 H 0 0 0 0 0 0 2.1545 -5.8752 4.4813 H 0 0 0 0 0 0 6.4901 -6.4105 4.6180 H 0 0 0 0 0 0 4.8384 -7.6269 2.2802 H 0 0 0 0 0 0 6.6606 -7.6483 2.4991 H 0 0 0 0 0 0 6.3825 -8.8587 4.6847 H 0 0 0 0 0 0 4.5638 -8.8467 4.4568 H 0 0 0 0 0 0 -0.5475 -1.3540 -3.1478 H 0 0 0 0 0 0 1.0212 -0.6795 -2.7941 H 0 0 0 0 0 0 2.2796 -2.0249 -4.4213 H 0 0 0 0 0 0 2.0288 -3.7595 -4.5568 H 0 0 0 0 0 0 0.7443 -2.6466 -5.0065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 30 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 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 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 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00290912 > 13_S_11_16_15_14 > 16_R_13_18_15_17 > -43.9195 > 5.02977e-05 > 1 > 13_S_11_16_15_14 > 16_R_13_18_15_17 > 13_S_11_16_15_14 > 16_R_13_18_15_17 > ZINC00290912-42 $$$$ ZINC00290917 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.7730 -9.8332 0.9971 C 0 0 0 0 0 0 -0.5317 -8.5387 1.8012 C 0 0 0 0 0 0 -0.7335 -7.3124 0.8701 C 0 0 0 0 0 0 -0.9810 -5.9988 1.6004 C 0 0 0 0 0 0 -1.3697 -5.9530 2.9473 C 0 0 0 0 0 0 -1.5317 -4.6746 3.4983 C 0 0 0 0 0 0 -1.3398 -3.5654 2.7639 N 0 0 0 0 0 0 -0.9931 -3.7134 1.4921 C 0 0 0 0 0 0 -0.7963 -4.8762 0.8789 N 0 0 0 0 0 0 -0.7697 -2.6378 0.6808 N 0 0 0 0 0 0 -0.9466 -1.3144 0.8409 C 0 0 0 0 0 0 -1.4066 -0.7710 1.8451 O 0 0 0 0 0 0 -0.5269 -0.5310 -0.3666 C 0 0 2 0 0 0 0.2641 -0.9855 -0.9610 H 0 0 0 0 0 0 -0.5057 0.9785 -0.2713 C 0 0 0 0 0 0 -1.5501 0.3023 -1.1416 C 0 0 2 0 0 0 -2.9963 0.4242 -0.6818 C 0 0 0 0 0 0 -1.4083 0.2734 -2.6583 C 0 0 0 0 0 0 -0.1313 0.6117 -3.3993 C 0 0 0 0 0 0 -1.3007 1.5688 -3.4265 C 0 0 0 0 0 0 -1.5757 -7.1771 3.7491 C 0 0 0 0 0 0 -1.8033 -7.1785 4.9559 O 0 0 0 0 0 0 -1.5362 -8.5024 2.9823 C 0 0 0 0 0 0 0.9231 -8.5682 2.3249 C 0 0 0 0 0 0 -0.0934 -9.9085 0.1470 H 0 0 0 0 0 0 -0.6218 -10.7201 1.6144 H 0 0 0 0 0 0 -1.7902 -9.8813 0.6058 H 0 0 0 0 0 0 -1.6051 -7.4720 0.2340 H 0 0 0 0 0 0 0.1144 -7.1995 0.1926 H 0 0 0 0 0 0 -1.8191 -4.5294 4.5297 H 0 0 0 0 0 0 -0.4250 -2.9118 -0.2206 H 0 0 0 0 0 0 0.3298 1.4925 -0.7378 H 0 0 0 0 0 0 -0.8424 1.4389 0.6566 H 0 0 0 0 0 0 -3.0696 0.6020 0.3915 H 0 0 0 0 0 0 -3.4799 1.2600 -1.1880 H 0 0 0 0 0 0 -3.5472 -0.4862 -0.9183 H 0 0 0 0 0 0 -2.0099 -0.4972 -3.1377 H 0 0 0 0 0 0 0.7488 0.9120 -2.8366 H 0 0 0 0 0 0 0.0781 0.0566 -4.3116 H 0 0 0 0 0 0 -1.8670 1.6513 -4.3522 H 0 0 0 0 0 0 -1.2093 2.4898 -2.8537 H 0 0 0 0 0 0 -2.5466 -8.6878 2.6169 H 0 0 0 0 0 0 -1.3168 -9.3035 3.6891 H 0 0 0 0 0 0 1.1772 -7.6648 2.8812 H 0 0 0 0 0 0 1.0896 -9.4156 2.9915 H 0 0 0 0 0 0 1.6411 -8.6535 1.5080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 30 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 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 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 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00290917 > 13_R_11_16_15_14 > 16_S_13_18_15_17 > -44.3937 > 0.000117915 > 1 > 13_R_11_16_15_14 > 16_S_13_18_15_17 > 13_R_11_16_15_14 > 16_S_13_18_15_17 > ZINC00290917-43 $$$$ ZINC00306141 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.9358 4.2922 2.7733 C 0 0 0 0 0 0 1.1377 4.5755 1.5753 N 0 0 0 0 0 0 -0.3160 4.5346 1.7716 C 0 0 0 0 0 0 1.7685 4.0838 0.0415 S 0 0 0 0 0 0 3.2061 4.3914 0.0432 O 0 0 0 0 0 0 0.8787 4.6322 -0.9921 O 0 0 0 0 0 0 1.5678 2.3028 0.0799 C 0 0 0 0 0 0 0.3543 1.7277 -0.3419 C 0 0 0 0 0 0 0.1944 0.3278 -0.2992 C 0 0 0 0 0 0 1.2488 -0.5007 0.1480 C 0 0 0 0 0 0 2.4622 0.0904 0.5771 C 0 0 0 0 0 0 2.6230 1.4907 0.5384 C 0 0 0 0 0 0 1.0511 -1.9884 0.2009 C 0 0 0 0 0 0 -0.0509 -2.4715 0.4488 O 0 0 0 0 0 0 2.1332 -2.7207 -0.0957 N 0 0 0 0 0 0 2.1849 -4.1792 -0.1507 C 0 0 0 0 0 0 2.5389 -4.7143 1.2566 C 0 0 0 0 0 0 2.5225 -6.2417 1.4613 C 0 0 0 0 0 0 1.3217 -6.9824 0.8392 C 0 0 0 0 0 0 1.6354 -7.7194 -0.4783 C 0 0 0 0 0 0 1.9399 -6.8443 -1.7109 C 0 0 0 0 0 0 3.2721 -6.0713 -1.6353 C 0 0 0 0 0 0 3.1570 -4.5746 -1.2847 C 0 0 0 0 0 0 2.9782 4.5675 2.6067 H 0 0 0 0 0 0 1.5726 4.8663 3.6259 H 0 0 0 0 0 0 1.8939 3.2306 3.0181 H 0 0 0 0 0 0 -0.8265 4.9660 0.9093 H 0 0 0 0 0 0 -0.6569 3.5064 1.8955 H 0 0 0 0 0 0 -0.6047 5.1107 2.6508 H 0 0 0 0 0 0 -0.4450 2.3648 -0.6926 H 0 0 0 0 0 0 -0.7405 -0.1160 -0.6143 H 0 0 0 0 0 0 3.2714 -0.5209 0.9499 H 0 0 0 0 0 0 3.5462 1.9506 0.8610 H 0 0 0 0 0 0 2.9689 -2.2147 -0.3387 H 0 0 0 0 0 0 1.1866 -4.5240 -0.4208 H 0 0 0 0 0 0 3.5114 -4.3294 1.5656 H 0 0 0 0 0 0 1.8211 -4.2929 1.9627 H 0 0 0 0 0 0 2.5067 -6.4162 2.5381 H 0 0 0 0 0 0 3.4609 -6.6877 1.1369 H 0 0 0 0 0 0 0.4596 -6.3239 0.7275 H 0 0 0 0 0 0 0.9981 -7.7401 1.5545 H 0 0 0 0 0 0 0.7735 -8.3427 -0.7208 H 0 0 0 0 0 0 2.4567 -8.4191 -0.3169 H 0 0 0 0 0 0 1.1042 -6.1826 -1.9399 H 0 0 0 0 0 0 2.0004 -7.5180 -2.5670 H 0 0 0 0 0 0 3.7541 -6.1317 -2.6121 H 0 0 0 0 0 0 3.9700 -6.5736 -0.9677 H 0 0 0 0 0 0 2.8353 -4.0592 -2.1914 H 0 0 0 0 0 0 4.1550 -4.1915 -1.0680 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 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 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 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 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 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 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC00306141 > 6.74854 > 9.23477e-05 > 1 > ZINC00306141-44 $$$$ ZINC00306610 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.4095 1.4653 2.8919 C 0 0 0 0 0 0 -1.4880 1.1228 1.8817 C 0 0 0 0 0 0 -0.6846 2.1236 1.3031 C 0 0 0 0 0 0 -0.7882 3.4603 1.7340 C 0 0 0 0 0 0 -1.7082 3.8005 2.7469 C 0 0 0 0 0 0 -2.5185 2.8016 3.3395 C 0 0 0 0 0 0 -3.5189 3.1475 4.4047 C 0 0 0 0 0 0 -4.5858 2.5444 4.4916 O 0 0 0 0 0 0 -3.1350 4.0995 5.2646 N 0 0 0 0 0 0 -3.9209 4.5756 6.3964 C 0 0 0 0 0 0 -4.8852 5.6944 5.9522 C 0 0 0 0 0 0 -5.6703 6.2662 7.1437 C 0 0 0 0 0 0 -4.7262 6.7607 8.2510 C 0 0 0 0 0 0 -3.7685 5.6453 8.6990 C 0 0 0 0 0 0 -2.9793 5.0759 7.5090 C 0 0 0 0 0 0 0.4782 1.6955 0.0067 S 0 0 0 0 0 0 0.8429 0.2788 0.1520 O 0 0 0 0 0 0 1.5075 2.7431 -0.0625 O 0 0 0 0 0 0 -0.4733 1.8287 -1.4278 N 0 0 0 0 0 0 -1.4779 0.8160 -1.7623 C 0 0 0 0 0 0 -2.6587 1.6048 -2.3330 C 0 0 0 0 0 0 -2.0084 2.8578 -2.9137 C 0 0 0 0 0 0 -0.8547 3.1420 -1.9504 C 0 0 0 0 0 0 -3.0347 0.6993 3.3306 H 0 0 0 0 0 0 -1.3926 0.1002 1.5460 H 0 0 0 0 0 0 -0.1631 4.2152 1.2787 H 0 0 0 0 0 0 -1.7934 4.8331 3.0535 H 0 0 0 0 0 0 -2.2149 4.4870 5.1351 H 0 0 0 0 0 0 -4.5083 3.7455 6.7966 H 0 0 0 0 0 0 -4.3285 6.4977 5.4678 H 0 0 0 0 0 0 -5.5849 5.3108 5.2078 H 0 0 0 0 0 0 -6.3337 5.4981 7.5441 H 0 0 0 0 0 0 -6.3123 7.0818 6.8090 H 0 0 0 0 0 0 -5.3068 7.1174 9.1029 H 0 0 0 0 0 0 -4.1527 7.6160 7.8906 H 0 0 0 0 0 0 -4.3365 4.8457 9.1768 H 0 0 0 0 0 0 -3.0802 6.0268 9.4542 H 0 0 0 0 0 0 -2.3403 4.2613 7.8533 H 0 0 0 0 0 0 -2.3150 5.8484 7.1189 H 0 0 0 0 0 0 -1.0548 0.1359 -2.5028 H 0 0 0 0 0 0 -1.7592 0.2263 -0.8894 H 0 0 0 0 0 0 -3.3410 1.8812 -1.5277 H 0 0 0 0 0 0 -3.2253 1.0386 -3.0730 H 0 0 0 0 0 0 -2.7014 3.6949 -3.0030 H 0 0 0 0 0 0 -1.6126 2.6420 -3.9073 H 0 0 0 0 0 0 -1.1868 3.7780 -1.1295 H 0 0 0 0 0 0 -0.0047 3.6263 -2.4334 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 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 28 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 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 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 23 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 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 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC00306610 > 9.37613 > 4.56616e-05 > 1 > ZINC00306610-45 $$$$ ZINC00309282 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.2847 -1.0016 -0.4958 C 0 0 0 0 0 0 1.3195 -2.4060 -0.6051 C 0 0 0 0 0 0 0.3893 -3.1861 0.1077 C 0 0 0 0 0 0 -0.5635 -2.5728 0.9420 C 0 0 0 0 0 0 -0.6008 -1.1684 1.0477 C 0 0 0 0 0 0 0.3160 -0.3720 0.3171 C 0 0 0 0 0 0 0.3455 1.0458 0.3952 N 0 0 0 0 0 0 -0.6579 1.8899 0.6906 C 0 0 0 0 0 0 -1.8131 1.5373 0.9197 O 0 0 0 0 0 0 -0.3028 3.3842 0.7075 C 0 0 0 0 0 0 -0.5596 3.9944 2.1022 C 0 0 0 0 0 0 -0.2312 5.4972 2.1298 C 0 0 0 0 0 0 -1.0192 6.2574 1.0511 C 0 0 0 0 0 0 -0.7783 5.6565 -0.3429 C 0 0 0 0 0 0 -1.1054 4.1533 -0.3639 C 0 0 0 0 0 0 0.4268 -4.9731 -0.0414 S 0 0 0 0 0 0 1.7504 -5.3724 -0.5417 O 0 0 0 0 0 0 -0.1314 -5.5584 1.1861 O 0 0 0 0 0 0 -0.7043 -5.2796 -1.3092 N 0 0 0 0 0 0 -2.1463 -5.1623 -1.0769 C 0 0 0 0 0 0 -2.6994 -4.5140 -2.3480 C 0 0 0 0 0 0 -1.7114 -4.9425 -3.4299 C 0 0 0 0 0 0 -0.3677 -4.9668 -2.6992 C 0 0 0 0 0 0 2.0037 -0.4155 -1.0495 H 0 0 0 0 0 0 2.0545 -2.8929 -1.2298 H 0 0 0 0 0 0 -1.2578 -3.1837 1.5002 H 0 0 0 0 0 0 -1.3350 -0.7209 1.7021 H 0 0 0 0 0 0 1.2160 1.4849 0.1435 H 0 0 0 0 0 0 0.7586 3.4941 0.4808 H 0 0 0 0 0 0 -1.6040 3.8473 2.3846 H 0 0 0 0 0 0 0.0340 3.4740 2.8552 H 0 0 0 0 0 0 0.8385 5.6437 1.9751 H 0 0 0 0 0 0 -0.4588 5.9087 3.1140 H 0 0 0 0 0 0 -0.7389 7.3114 1.0570 H 0 0 0 0 0 0 -2.0845 6.2217 1.2845 H 0 0 0 0 0 0 0.2611 5.8119 -0.6351 H 0 0 0 0 0 0 -1.3870 6.1791 -1.0819 H 0 0 0 0 0 0 -0.8983 3.7451 -1.3541 H 0 0 0 0 0 0 -2.1753 4.0140 -0.1962 H 0 0 0 0 0 0 -2.5578 -6.1611 -0.9252 H 0 0 0 0 0 0 -2.3633 -4.5732 -0.1855 H 0 0 0 0 0 0 -2.6865 -3.4280 -2.2436 H 0 0 0 0 0 0 -3.7241 -4.8178 -2.5643 H 0 0 0 0 0 0 -1.7114 -4.2776 -4.2941 H 0 0 0 0 0 0 -1.9580 -5.9465 -3.7786 H 0 0 0 0 0 0 0.1136 -3.9896 -2.7460 H 0 0 0 0 0 0 0.3248 -5.7065 -3.1037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 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 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 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 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 23 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 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 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC00309282 > 15.6213 > 0.000122788 > 1 > ZINC00309282-46 $$$$ ZINC00371877 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.9432 2.0312 8.2867 C 0 0 0 0 0 0 -6.1714 1.3165 7.2325 C 0 0 0 0 0 0 -5.0813 1.6388 6.4760 C 0 0 0 0 0 0 -4.8232 0.5176 5.6325 C 0 0 0 0 0 0 -5.7791 -0.4153 5.9496 C 0 0 0 0 0 0 -6.6054 0.0668 6.9208 O 0 0 0 0 0 0 -6.0939 -1.7947 5.4705 C 0 0 0 0 0 0 -3.7643 0.3044 4.6186 C 0 0 0 0 0 0 -3.4860 -0.8191 4.2013 O 0 0 0 0 0 0 -3.1651 1.4318 4.2056 N 0 0 0 0 0 0 -2.1855 1.6218 3.2788 C 0 0 0 0 0 0 -1.4107 2.7580 3.1384 C 0 0 0 0 0 0 -0.5186 2.7234 1.9982 C 0 0 0 0 0 0 -0.5755 1.5036 1.3510 C 0 0 0 0 0 0 -1.7623 0.4503 2.0583 S 0 0 0 0 0 0 0.1488 1.0143 0.1360 C 0 0 0 0 0 0 -0.4405 1.5218 -1.1977 C 0 0 0 0 0 0 -1.0787 2.9274 -1.1653 C 0 0 0 0 0 0 -0.0986 4.1021 -0.9981 C 0 0 0 0 0 0 0.9111 4.0145 0.1642 C 0 0 0 0 0 0 0.3377 3.9192 1.5966 C 0 0 0 0 0 0 -1.5558 3.9101 4.0909 C 0 0 0 0 0 0 -2.6340 4.2767 4.5490 O 0 0 0 0 0 0 -0.4226 4.4572 4.5125 N 0 0 0 0 0 0 -6.9009 1.4868 9.2300 H 0 0 0 0 0 0 -6.5437 3.0314 8.4535 H 0 0 0 0 0 0 -7.9899 2.1279 7.9982 H 0 0 0 0 0 0 -4.5358 2.5702 6.5241 H 0 0 0 0 0 0 -5.2836 -2.4807 5.7173 H 0 0 0 0 0 0 -7.0089 -2.1729 5.9263 H 0 0 0 0 0 0 -6.2247 -1.8065 4.3885 H 0 0 0 0 0 0 -3.4855 2.2723 4.6671 H 0 0 0 0 0 0 0.1238 -0.0763 0.1207 H 0 0 0 0 0 0 1.2097 1.2345 0.2180 H 0 0 0 0 0 0 0.3043 1.4483 -1.9907 H 0 0 0 0 0 0 -1.2361 0.8306 -1.4795 H 0 0 0 0 0 0 -1.6160 3.0757 -2.1028 H 0 0 0 0 0 0 -1.8548 2.9761 -0.4009 H 0 0 0 0 0 0 0.4647 4.2126 -1.9257 H 0 0 0 0 0 0 -0.6768 5.0216 -0.8978 H 0 0 0 0 0 0 1.6490 3.2405 -0.0224 H 0 0 0 0 0 0 1.5026 4.9301 0.1265 H 0 0 0 0 0 0 1.1842 3.9839 2.2798 H 0 0 0 0 0 0 -0.2346 4.8341 1.7548 H 0 0 0 0 0 0 0.4554 4.0795 4.1979 H 0 0 0 0 0 0 -0.4755 5.2004 5.1897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 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 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 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 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 21 1 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 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00371877 > -5.68037 > 0.000127802 > 1 > ZINC00371877-47 $$$$ ZINC00372255 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.8428 -1.7050 -3.1713 C 0 0 0 0 0 0 -6.3731 -0.7220 -4.2501 C 0 0 0 0 0 0 -5.1105 -0.1041 -3.8888 N 0 0 0 0 0 0 -4.8670 1.1130 -3.2819 C 0 0 0 0 0 0 -3.5075 1.2360 -3.1548 C 0 0 0 0 0 0 -3.0057 0.0149 -3.7057 C 0 0 0 0 0 0 -3.9707 -0.7728 -4.1394 N 0 0 0 0 0 0 -1.5872 -0.4575 -3.8445 C 0 0 0 0 0 0 -2.7348 2.3979 -2.5519 C 0 0 2 0 0 0 -3.3824 3.2408 -2.3102 H 0 0 0 0 0 0 -1.7141 2.8921 -3.5646 C 0 0 0 0 0 0 -0.3807 2.7798 -3.3582 C 0 0 0 0 0 0 0.1384 2.2124 -2.2181 O 0 0 0 0 0 0 -0.6940 1.8634 -1.1798 C 0 0 0 0 0 0 -2.0391 1.9451 -1.2748 C 0 0 0 0 0 0 -2.8711 1.6731 -0.0784 C 0 0 0 0 0 0 -4.0762 1.9172 -0.0177 O 0 0 0 0 0 0 -2.1787 1.0740 1.1510 C 0 0 0 0 0 0 -0.7429 1.6148 1.3662 C 0 0 0 0 0 0 0.0721 1.4354 0.0629 C 0 0 0 0 0 0 -0.0721 0.8161 2.4993 C 0 0 0 0 0 0 -0.7679 3.1049 1.7765 C 0 0 0 0 0 0 0.6115 3.2002 -4.2229 N 0 0 0 0 0 0 -2.2413 3.5327 -4.7283 C 0 0 0 0 0 0 -2.6325 4.0838 -5.6694 N 0 0 0 0 0 0 -5.9722 2.0364 -2.8803 C 0 0 0 0 0 0 -6.1093 -2.4990 -3.0259 H 0 0 0 0 0 0 -6.9825 -1.2016 -2.2146 H 0 0 0 0 0 0 -7.7882 -2.1695 -3.4503 H 0 0 0 0 0 0 -7.1194 0.0546 -4.4158 H 0 0 0 0 0 0 -6.2464 -1.2396 -5.2021 H 0 0 0 0 0 0 -1.0643 -0.4219 -2.8902 H 0 0 0 0 0 0 -1.5424 -1.4871 -4.2012 H 0 0 0 0 0 0 -1.0373 0.1576 -4.5557 H 0 0 0 0 0 0 -2.7946 1.2660 2.0299 H 0 0 0 0 0 0 -2.1570 -0.0075 1.0162 H 0 0 0 0 0 0 0.3339 0.3854 -0.0761 H 0 0 0 0 0 0 1.0157 1.9808 0.1159 H 0 0 0 0 0 0 0.9512 1.1517 2.6731 H 0 0 0 0 0 0 -0.6156 0.9245 3.4389 H 0 0 0 0 0 0 -0.0306 -0.2495 2.2699 H 0 0 0 0 0 0 -1.1949 3.7440 1.0030 H 0 0 0 0 0 0 -1.3567 3.2566 2.6822 H 0 0 0 0 0 0 0.2371 3.4779 1.9780 H 0 0 0 0 0 0 0.4221 3.6405 -5.1148 H 0 0 0 0 0 0 1.5893 3.0829 -3.9941 H 0 0 0 0 0 0 -6.3776 2.5535 -3.7496 H 0 0 0 0 0 0 -6.7819 1.4877 -2.3996 H 0 0 0 0 0 0 -5.6284 2.7865 -2.1696 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 7 1 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 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 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 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 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 3 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00372255 > 9_R_15_11_5_10 > 28.7099 > 5.39732e-05 > 1 > 9_R_15_11_5_10 > 9_R_15_11_5_10 > ZINC00372255-48 $$$$ ZINC00382630 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.4716 2.2547 6.9040 C 0 0 0 0 0 0 -4.2575 2.8449 6.3480 N 0 0 0 0 0 0 -3.7325 2.3366 5.2043 C 0 0 0 0 0 0 -3.8580 0.9617 4.8895 C 0 0 0 0 0 0 -3.3256 0.4433 3.6929 C 0 0 0 0 0 0 -2.6452 1.2831 2.7877 C 0 0 0 0 0 0 -2.5327 2.6595 3.0852 C 0 0 0 0 0 0 -3.0697 3.1764 4.2803 C 0 0 0 0 0 0 -2.0882 0.7145 1.5151 C 0 0 0 0 0 0 -2.6453 -0.2160 0.9370 O 0 0 0 0 0 0 -0.9306 1.2526 1.1097 N 0 0 0 0 0 0 -0.1744 0.8449 -0.0702 C 0 0 0 0 0 0 -0.6135 1.7061 -1.2748 C 0 0 0 0 0 0 -0.4103 1.0720 -2.6630 C 0 0 0 0 0 0 0.8854 0.2737 -2.8868 C 0 0 0 0 0 0 2.1383 0.8494 -2.2101 C 0 0 0 0 0 0 2.2924 0.3729 -0.7566 C 0 0 0 0 0 0 1.3263 1.0197 0.2471 C 0 0 0 0 0 0 -3.4947 4.0450 7.3581 S 0 0 0 0 0 0 -3.8490 3.7054 8.7424 O 0 0 0 0 0 0 -2.0928 4.1532 6.9351 O 0 0 0 0 0 0 -4.3722 5.5663 6.8927 C 0 0 0 0 0 0 -5.2158 1.4312 7.5716 H 0 0 0 0 0 0 -6.0285 2.9889 7.4867 H 0 0 0 0 0 0 -6.1402 1.8860 6.1255 H 0 0 0 0 0 0 -4.3523 0.2810 5.5661 H 0 0 0 0 0 0 -3.4323 -0.6094 3.4702 H 0 0 0 0 0 0 -2.0432 3.3331 2.3974 H 0 0 0 0 0 0 -2.9627 4.2316 4.4793 H 0 0 0 0 0 0 -0.5372 1.9699 1.6968 H 0 0 0 0 0 0 -0.3809 -0.2089 -0.2719 H 0 0 0 0 0 0 -1.6749 1.9463 -1.1919 H 0 0 0 0 0 0 -0.1019 2.6686 -1.2387 H 0 0 0 0 0 0 -0.4720 1.8664 -3.4079 H 0 0 0 0 0 0 -1.2528 0.4120 -2.8754 H 0 0 0 0 0 0 1.0589 0.2115 -3.9621 H 0 0 0 0 0 0 0.7391 -0.7584 -2.5645 H 0 0 0 0 0 0 2.1599 1.9379 -2.2775 H 0 0 0 0 0 0 3.0099 0.5007 -2.7660 H 0 0 0 0 0 0 3.3110 0.5852 -0.4294 H 0 0 0 0 0 0 2.1938 -0.7127 -0.7116 H 0 0 0 0 0 0 1.5654 2.0797 0.3429 H 0 0 0 0 0 0 1.5363 0.5815 1.2244 H 0 0 0 0 0 0 -5.4290 5.4493 7.1172 H 0 0 0 0 0 0 -3.9582 6.3852 7.4771 H 0 0 0 0 0 0 -4.2249 5.7545 5.8330 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 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 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC00382630 > -36.1734 > 9.01375e-05 > 1 > ZINC00382630-49 $$$$ ZINC00399065 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.0266 -0.1076 0.4406 C 0 0 0 0 0 0 -0.0021 1.4100 0.2533 C 0 0 0 0 0 0 1.1246 2.1305 -0.0020 C 0 0 0 0 0 0 2.4111 1.4532 -0.1444 C 0 0 0 0 0 0 3.5685 2.1229 -0.2880 C 0 0 0 0 0 0 3.6827 3.6400 -0.2857 C 0 0 2 0 0 0 4.9354 4.0730 0.5122 C 0 0 0 0 0 0 5.0646 5.6073 0.6408 C 0 0 2 0 0 0 5.2025 6.0225 -0.3581 H 0 0 0 0 0 0 6.3082 6.0063 1.4611 C 0 0 0 0 0 0 6.4458 7.5307 1.6240 C 0 0 2 0 0 0 7.2649 7.7501 2.3108 H 0 0 0 0 0 0 5.1471 8.1937 2.1248 C 0 0 2 0 0 0 4.9884 7.9378 3.1741 H 0 0 0 0 0 0 3.9154 7.7608 1.3089 C 0 0 0 0 0 0 3.7870 6.2278 1.2522 C 0 0 1 0 0 0 3.6930 5.8646 2.2771 H 0 0 0 0 0 0 2.5180 5.7873 0.4937 C 0 0 0 0 0 0 2.4288 4.2457 0.4172 C 0 0 1 0 0 0 2.4540 3.9073 1.4556 H 0 0 0 0 0 0 1.1147 3.6612 -0.1651 C 0 0 2 0 0 0 1.0834 3.8604 -1.2363 H 0 0 0 0 0 0 -0.1525 4.2958 0.4410 C 0 0 0 0 0 0 -1.4149 3.5638 -0.0128 C 0 0 0 0 0 0 -1.3282 2.0804 0.3240 C 0 0 0 0 0 0 -2.3708 1.4968 0.6169 O 0 0 0 0 0 0 5.3015 9.5973 2.0034 O 0 0 0 0 0 0 6.7442 8.1429 0.3910 O 0 0 0 0 0 0 3.8251 4.0699 -1.7666 C 0 0 0 0 0 0 0.8340 -0.4557 1.0101 H 0 0 0 0 0 0 -0.9041 -0.4467 0.9923 H 0 0 0 0 0 0 -0.0314 -0.6040 -0.5296 H 0 0 0 0 0 0 2.4633 0.3758 -0.1766 H 0 0 0 0 0 0 4.4875 1.5676 -0.4114 H 0 0 0 0 0 0 4.8990 3.6318 1.5096 H 0 0 0 0 0 0 5.8341 3.6717 0.0413 H 0 0 0 0 0 0 6.2486 5.5499 2.4497 H 0 0 0 0 0 0 7.2095 5.6062 0.9950 H 0 0 0 0 0 0 3.0168 8.1972 1.7461 H 0 0 0 0 0 0 3.9831 8.1539 0.2933 H 0 0 0 0 0 0 2.4869 6.2283 -0.5022 H 0 0 0 0 0 0 1.6578 6.1904 1.0265 H 0 0 0 0 0 0 -0.0948 4.2819 1.5307 H 0 0 0 0 0 0 -0.2338 5.3415 0.1452 H 0 0 0 0 0 0 -2.2965 3.9897 0.4664 H 0 0 0 0 0 0 -1.5508 3.6662 -1.0893 H 0 0 0 0 0 0 6.0095 9.8720 2.5693 H 0 0 0 0 0 0 6.2425 8.9540 0.4083 H 0 0 0 0 0 0 3.8426 5.1494 -1.9030 H 0 0 0 0 0 0 4.7496 3.6834 -2.1968 H 0 0 0 0 0 0 3.0117 3.6856 -2.3816 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 25 1 0 0 0 2 3 2 0 0 0 3 21 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 19 1 0 0 0 6 7 1 0 0 0 6 29 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 16 1 0 0 0 8 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 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 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 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 1 0 0 0 19 21 1 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 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 2 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 > ZINC00399065 > 6_S_19_5_7_29 > 8_R_16_10_7_9 > 11_R_28_13_10_12 > 13_S_27_11_15_14 > 16_R_8_15_18_17 > 19_S_6_21_18_20 > 21_S_3_19_23_22 > 17.9167 > 0.000122479 > 1 > 6_S_19_5_7_29 > 8_R_16_10_7_9 > 11_R_28_13_10_12 > 13_S_27_11_15_14 > 16_R_8_15_18_17 > 19_S_6_21_18_20 > 21_S_3_19_23_22 > 6_S_19_5_7_29 > 8_R_16_10_7_9 > 11_R_28_13_10_12 > 13_S_27_11_15_14 > 16_R_8_15_18_17 > 19_S_6_21_18_20 > 21_S_3_19_23_22 > ZINC00399065-50 $$$$ ZINC00402851 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.1926 -0.1460 -2.9894 C 0 0 0 0 0 0 -1.5295 0.6585 -1.7133 C 0 0 0 0 0 0 -1.8849 2.1055 -2.1260 C 0 0 0 0 0 0 -0.6581 2.9380 -2.4858 C 0 0 0 0 0 0 0.2448 3.0456 -1.2602 C 0 0 0 0 0 0 0.7893 1.6778 -0.7552 C 0 0 1 0 0 0 -0.4053 0.6617 -0.5921 C 0 0 2 0 0 0 -0.9630 1.0439 0.2643 H 0 0 0 0 0 0 0.0890 -0.7488 -0.1450 C 0 0 1 0 0 0 -0.7329 -1.4560 -0.2352 H 0 0 0 0 0 0 1.3170 -1.3311 -0.9053 C 0 0 2 0 0 0 1.8314 -2.0165 -0.2293 H 0 0 0 0 0 0 2.4115 -0.3397 -1.4421 C 0 0 1 0 0 0 1.8820 1.0985 -1.7334 C 0 0 2 0 0 0 1.4122 1.0483 -2.7097 H 0 0 0 0 0 0 3.0933 2.0140 -1.9682 C 0 0 0 0 0 0 3.1638 2.7696 -2.9378 O 0 0 0 0 0 0 4.1933 1.9688 -0.9153 C 0 0 0 0 0 0 4.5553 0.5341 -0.4690 C 0 0 2 0 0 0 3.3945 -0.3125 -0.3812 O 0 0 0 0 0 0 5.0774 0.5906 0.9753 C 0 0 0 0 0 0 5.6572 -0.0761 -1.3262 C 0 0 0 0 0 0 5.9161 -1.3906 -1.4173 C 0 0 0 0 0 0 3.0398 -0.9371 -2.7384 C 0 0 0 0 0 0 0.8458 -2.2322 -1.8904 O 0 0 0 0 0 0 0.3444 -0.7588 1.2492 O 0 0 0 0 0 0 1.3710 2.0052 0.6502 C 0 0 0 0 0 0 -2.8390 0.0531 -1.1489 C 0 0 0 0 0 0 -1.2124 -1.2179 -2.8074 H 0 0 0 0 0 0 -1.9329 0.0287 -3.7706 H 0 0 0 0 0 0 -0.2274 0.0991 -3.4209 H 0 0 0 0 0 0 -2.4108 2.6045 -1.3100 H 0 0 0 0 0 0 -2.5836 2.1084 -2.9641 H 0 0 0 0 0 0 -0.9734 3.9358 -2.7928 H 0 0 0 0 0 0 -0.1252 2.5145 -3.3369 H 0 0 0 0 0 0 -0.3328 3.5220 -0.4658 H 0 0 0 0 0 0 1.0527 3.7466 -1.4714 H 0 0 0 0 0 0 3.8734 2.5616 -0.0637 H 0 0 0 0 0 0 5.0740 2.4796 -1.3037 H 0 0 0 0 0 0 5.3339 -0.4042 1.3411 H 0 0 0 0 0 0 5.9711 1.2107 1.0526 H 0 0 0 0 0 0 4.3301 1.0004 1.6549 H 0 0 0 0 0 0 6.2654 0.6122 -1.8962 H 0 0 0 0 0 0 5.3301 -2.1097 -0.8630 H 0 0 0 0 0 0 6.7121 -1.7635 -2.0444 H 0 0 0 0 0 0 2.2988 -1.0121 -3.5352 H 0 0 0 0 0 0 3.8461 -0.3390 -3.1567 H 0 0 0 0 0 0 3.4264 -1.9411 -2.5648 H 0 0 0 0 0 0 0.3287 -2.8983 -1.4657 H 0 0 0 0 0 0 0.8080 -1.5516 1.4718 H 0 0 0 0 0 0 1.9893 1.2031 1.0476 H 0 0 0 0 0 0 1.9666 2.9162 0.6513 H 0 0 0 0 0 0 0.5810 2.1774 1.3819 H 0 0 0 0 0 0 -3.1593 0.5577 -0.2364 H 0 0 0 0 0 0 -3.6565 0.1441 -1.8653 H 0 0 0 0 0 0 -2.7499 -1.0072 -0.9175 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 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 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 24 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 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 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 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC00402851 > 6_S_14_7_5_27 > 7_R_9_6_2_8 > 9_S_26_11_7_10 > 11_R_25_13_9_12 > 13_R_20_11_14_24 > 14_R_16_13_6_15 > 19_R_20_22_18_21 > 59.7252 > 8.99723e-05 > 1 > 6_S_14_7_5_27 > 7_R_9_6_2_8 > 9_S_26_11_7_10 > 11_R_25_13_9_12 > 13_R_20_11_14_24 > 14_R_16_13_6_15 > 19_R_20_22_18_21 > 6_S_14_7_5_27 > 7_R_9_6_2_8 > 9_S_26_11_7_10 > 11_R_25_13_9_12 > 13_R_20_11_14_24 > 14_R_16_13_6_15 > 19_R_20_22_18_21 > ZINC00402851-51 $$$$ ZINC00402924 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 2.2435 -1.6668 0.5737 C 0 0 0 0 0 0 1.5642 -0.3122 0.8688 C 0 0 2 0 0 0 1.1749 -0.1539 2.3814 C 0 0 2 0 0 0 0.4134 -0.9010 2.6121 H 0 0 0 0 0 0 0.5958 1.2472 2.7259 C 0 0 0 0 0 0 -0.3742 1.7825 1.6438 C 0 0 0 0 0 0 0.1272 1.4284 0.2229 C 0 0 1 0 0 0 0.2625 -0.0880 0.0834 C 0 0 1 0 0 0 -0.5813 -0.5719 0.5770 H 0 0 0 0 0 0 0.2294 -0.3912 -1.4489 C 0 0 2 0 0 0 1.2532 -0.5227 -1.7983 H 0 0 0 0 0 0 -0.3337 0.8943 -2.1338 C 0 0 1 0 0 0 -0.7857 1.7970 -0.9518 C 0 0 2 0 0 0 -1.7716 1.4412 -0.6456 H 0 0 0 0 0 0 -0.9770 3.3019 -1.2844 C 0 0 0 0 0 0 -0.1901 3.8121 -2.5128 C 0 0 0 0 0 0 -0.0262 2.7378 -3.6066 C 0 0 1 0 0 0 0.4801 3.1437 -4.4836 H 0 0 0 0 0 0 0.7514 1.5855 -2.9857 C 0 0 0 0 0 0 -1.3405 2.0774 -3.9720 C 0 0 0 0 0 0 -2.2068 2.5190 -4.8955 C 0 0 0 0 0 0 -1.4798 0.7973 -3.1726 C 0 0 0 0 0 0 -0.4954 -1.7011 -1.7972 C 0 0 0 0 0 0 -1.3527 -2.1982 -1.0658 O 0 0 0 0 0 0 -0.0955 -2.2081 -2.9700 O 0 0 0 0 0 0 -0.6791 -3.4119 -3.4349 C 0 0 0 0 0 0 1.4737 1.8681 0.0648 O 0 0 0 0 0 0 2.3574 0.9000 0.3564 C 0 0 0 0 0 0 3.5765 0.9435 0.2037 O 0 0 0 0 0 0 2.2591 -0.4179 3.2504 O 0 0 0 0 0 0 2.5781 -1.7405 -0.4608 H 0 0 0 0 0 0 3.1265 -1.8041 1.1988 H 0 0 0 0 0 0 1.5664 -2.4977 0.7695 H 0 0 0 0 0 0 0.1036 1.2347 3.6987 H 0 0 0 0 0 0 1.4185 1.9587 2.8225 H 0 0 0 0 0 0 -0.4871 2.8614 1.7521 H 0 0 0 0 0 0 -1.3650 1.3534 1.7978 H 0 0 0 0 0 0 -0.7650 3.9243 -0.4151 H 0 0 0 0 0 0 -2.0357 3.4563 -1.4965 H 0 0 0 0 0 0 0.7979 4.1464 -2.1924 H 0 0 0 0 0 0 -0.6833 4.6939 -2.9233 H 0 0 0 0 0 0 1.6238 1.9209 -2.4258 H 0 0 0 0 0 0 1.1160 0.9111 -3.7629 H 0 0 0 0 0 0 -3.1132 1.9755 -5.1175 H 0 0 0 0 0 0 -2.0208 3.4325 -5.4411 H 0 0 0 0 0 0 -1.3320 -0.0318 -3.8649 H 0 0 0 0 0 0 -2.4703 0.6955 -2.7275 H 0 0 0 0 0 0 -0.4998 -4.2272 -2.7327 H 0 0 0 0 0 0 -1.7558 -3.2959 -3.5658 H 0 0 0 0 0 0 -0.2463 -3.6882 -4.3962 H 0 0 0 0 0 0 1.9542 -0.4178 4.1452 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 8 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 30 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 19 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 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 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 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 21 44 1 0 0 0 21 45 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 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 51 1 0 0 0 M END > ZINC00402924 > 2_R_28_3_8_1 > 3_S_30_2_5_4 > 7_S_27_8_13_6 > 8_S_7_2_10_9 > 10_R_23_12_8_11 > 12_S_10_13_22_19 > 13_S_7_12_15_14 > 17_S_20_19_16_18 > 73.299 > 0.000127449 > 1 > 2_R_28_3_8_1 > 3_S_30_2_5_4 > 7_S_27_8_13_6 > 8_S_7_2_10_9 > 10_R_23_12_8_11 > 12_S_10_13_22_19 > 13_S_7_12_15_14 > 17_S_20_19_16_18 > 2_R_28_3_8_1 > 3_S_30_2_5_4 > 7_S_27_8_13_6 > 8_S_7_2_10_9 > 10_R_23_12_8_11 > 12_S_10_13_22_19 > 13_S_7_12_15_14 > 17_S_20_19_16_18 > ZINC00402924-52 $$$$ ZINC00403784 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.6470 3.8474 2.6473 C 0 0 0 0 0 0 -6.7212 3.4201 1.5203 C 0 0 0 0 0 0 -7.1277 3.2925 0.3666 O 0 0 0 0 0 0 -5.4635 3.2043 1.9402 O 0 0 0 0 0 0 -4.4561 2.8160 1.0144 C 0 0 1 0 0 0 -4.6586 3.2615 0.0385 H 0 0 0 0 0 0 -3.1056 3.3625 1.5036 C 0 0 0 0 0 0 -1.9528 2.9160 0.5797 C 0 0 1 0 0 0 -2.1924 3.3137 -0.4076 H 0 0 0 0 0 0 -0.6132 3.5576 0.9879 C 0 0 0 0 0 0 0.4969 3.1985 -0.0067 C 0 0 0 0 0 0 0.6489 1.6725 -0.1842 C 0 0 2 0 0 0 0.9523 1.2952 0.7913 H 0 0 0 0 0 0 1.8165 1.3019 -1.1389 C 0 0 1 0 0 0 2.6260 2.0117 -0.9560 H 0 0 0 0 0 0 2.4157 -0.0887 -0.8548 C 0 0 0 0 0 0 3.2136 -0.4669 -2.1047 C 0 0 0 0 0 0 2.5803 0.3681 -3.2016 C 0 0 0 0 0 0 2.8914 0.2767 -4.3872 O 0 0 0 0 0 0 1.5055 1.3185 -2.6603 C 0 0 1 0 0 0 0.1163 0.7094 -2.9628 C 0 0 0 0 0 0 -1.0025 1.2553 -2.0633 C 0 0 0 0 0 0 -0.7033 0.9981 -0.5648 C 0 0 2 0 0 0 -0.5647 -0.0808 -0.4814 H 0 0 0 0 0 0 -1.8577 1.3630 0.4440 C 0 0 2 0 0 0 -3.2540 0.8460 -0.0427 C 0 0 2 0 0 0 -3.4769 1.2615 -1.0248 H 0 0 0 0 0 0 -4.4215 1.2836 0.8640 C 0 0 0 0 0 0 -3.2582 -0.5659 -0.1580 O 0 0 0 0 0 0 -1.5345 0.6955 1.8155 C 0 0 0 0 0 0 1.6557 2.7111 -3.3132 C 0 0 0 0 0 0 -7.2888 4.7721 3.0986 H 0 0 0 0 0 0 -8.6546 4.0130 2.2666 H 0 0 0 0 0 0 -7.6870 3.0750 3.4147 H 0 0 0 0 0 0 -2.9199 3.0476 2.5305 H 0 0 0 0 0 0 -3.1538 4.4517 1.5299 H 0 0 0 0 0 0 -0.3278 3.2551 1.9953 H 0 0 0 0 0 0 -0.7191 4.6426 1.0236 H 0 0 0 0 0 0 1.4380 3.6305 0.3355 H 0 0 0 0 0 0 0.2748 3.6768 -0.9573 H 0 0 0 0 0 0 3.0407 -0.0847 0.0387 H 0 0 0 0 0 0 1.6278 -0.8257 -0.6952 H 0 0 0 0 0 0 4.2620 -0.1849 -2.0098 H 0 0 0 0 0 0 3.1535 -1.5312 -2.3311 H 0 0 0 0 0 0 -0.1409 0.8798 -4.0094 H 0 0 0 0 0 0 0.1429 -0.3761 -2.8461 H 0 0 0 0 0 0 -1.9123 0.7433 -2.3704 H 0 0 0 0 0 0 -1.1625 2.3149 -2.2583 H 0 0 0 0 0 0 -4.3579 0.8110 1.8434 H 0 0 0 0 0 0 -5.3651 0.9465 0.4339 H 0 0 0 0 0 0 -4.0644 -0.8402 -0.5686 H 0 0 0 0 0 0 -0.6059 1.0452 2.2588 H 0 0 0 0 0 0 -2.3014 0.8656 2.5668 H 0 0 0 0 0 0 -1.4397 -0.3858 1.7117 H 0 0 0 0 0 0 2.6045 3.1785 -3.0483 H 0 0 0 0 0 0 1.6260 2.6402 -4.4016 H 0 0 0 0 0 0 0.8571 3.3910 -3.0273 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 28 1 0 0 0 5 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 25 1 0 0 0 8 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 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 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 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 31 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 25 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 49 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 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00403784 > 5_S_4_28_7_6 > 8_R_25_7_10_9 > 12_S_14_23_11_13 > 14_R_20_12_16_15 > 20_S_18_14_21_31 > 23_S_25_12_22_24 > 25_R_26_23_8_30 > 26_S_29_25_28_27 > 36.7546 > 7.14823e-05 > 1 > 5_S_4_28_7_6 > 8_R_25_7_10_9 > 12_S_14_23_11_13 > 14_R_20_12_16_15 > 20_S_18_14_21_31 > 23_S_25_12_22_24 > 25_R_26_23_8_30 > 26_S_29_25_28_27 > 5_S_4_28_7_6 > 8_R_25_7_10_9 > 12_S_14_23_11_13 > 14_R_20_12_16_15 > 20_S_18_14_21_31 > 23_S_25_12_22_24 > 25_R_26_23_8_30 > 26_S_29_25_28_27 > ZINC00403784-53 $$$$ ZINC00403790 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.5049 -1.8124 5.4193 C 0 0 0 0 0 0 1.7489 -1.7509 4.1022 C 0 0 0 0 0 0 1.8117 -2.6656 3.2824 O 0 0 0 0 0 0 1.0367 -0.6194 3.9715 O 0 0 0 0 0 0 0.2760 -0.3825 2.7944 C 0 0 1 0 0 0 0.7474 -0.8764 1.9437 H 0 0 0 0 0 0 -1.1493 -0.9229 2.9690 C 0 0 0 0 0 0 -2.0610 -0.5572 1.7798 C 0 0 0 0 0 0 -2.0984 0.9561 1.4116 C 0 0 1 0 0 0 -0.6259 1.4849 1.3018 C 0 0 1 0 0 0 -0.6737 2.5747 1.2645 H 0 0 0 0 0 0 0.2484 1.1285 2.5264 C 0 0 0 0 0 0 0.0773 1.0416 0.0039 C 0 0 0 0 0 0 -0.6853 1.5200 -1.2285 C 0 0 0 0 0 0 -2.1228 0.9576 -1.2790 C 0 0 2 0 0 0 -2.6291 1.5327 -2.0563 H 0 0 0 0 0 0 -2.8849 1.2612 0.0524 C 0 0 1 0 0 0 -4.3308 0.7111 -0.0591 C 0 0 0 0 0 0 -4.4339 -0.7681 -0.4646 C 0 0 0 0 0 0 -3.6063 -1.1664 -1.7098 C 0 0 2 0 0 0 -2.1903 -0.5227 -1.7810 C 0 0 1 0 0 0 -1.4717 -1.1242 -1.2274 H 0 0 0 0 0 0 -1.8537 -0.6053 -3.2945 C 0 0 0 0 0 0 -3.1682 -0.3793 -4.0559 C 0 0 0 0 0 0 -4.2332 -0.7092 -3.0292 C 0 0 0 0 0 0 -5.4402 -0.6205 -3.2402 O 0 0 0 0 0 0 -3.5092 -2.7097 -1.7403 C 0 0 0 0 0 0 -3.0714 2.6675 0.0204 O 0 0 0 0 0 0 -2.8025 1.6889 2.5950 C 0 0 0 0 0 0 1.8078 -1.7679 6.2554 H 0 0 0 0 0 0 3.0717 -2.7407 5.4869 H 0 0 0 0 0 0 3.1974 -0.9747 5.4949 H 0 0 0 0 0 0 -1.1172 -2.0076 3.0768 H 0 0 0 0 0 0 -1.5733 -0.5486 3.9004 H 0 0 0 0 0 0 -3.0604 -0.8898 2.0504 H 0 0 0 0 0 0 -1.7525 -1.1509 0.9242 H 0 0 0 0 0 0 1.2658 1.4903 2.3746 H 0 0 0 0 0 0 -0.1122 1.6525 3.4110 H 0 0 0 0 0 0 0.1980 -0.0402 -0.0324 H 0 0 0 0 0 0 1.0852 1.4576 -0.0266 H 0 0 0 0 0 0 -0.7261 2.6102 -1.2106 H 0 0 0 0 0 0 -0.1165 1.2730 -2.1220 H 0 0 0 0 0 0 -4.8907 0.8750 0.8601 H 0 0 0 0 0 0 -4.8742 1.2751 -0.8192 H 0 0 0 0 0 0 -4.1687 -1.4139 0.3655 H 0 0 0 0 0 0 -5.4863 -0.9985 -0.6396 H 0 0 0 0 0 0 -1.4670 -1.5970 -3.5327 H 0 0 0 0 0 0 -1.0905 0.0981 -3.6206 H 0 0 0 0 0 0 -3.2552 -1.0159 -4.9361 H 0 0 0 0 0 0 -3.2812 0.6609 -4.3604 H 0 0 0 0 0 0 -4.4987 -3.1654 -1.6782 H 0 0 0 0 0 0 -3.0442 -3.0858 -2.6521 H 0 0 0 0 0 0 -2.9245 -3.0861 -0.9005 H 0 0 0 0 0 0 -3.5552 2.8938 -0.7579 H 0 0 0 0 0 0 -3.8414 1.3851 2.7056 H 0 0 0 0 0 0 -2.3315 1.5016 3.5566 H 0 0 0 0 0 0 -2.7957 2.7721 2.4730 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 5 6 1 0 0 0 5 12 1 0 0 0 5 7 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 8 36 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 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 25 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 1 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 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC00403790 > 5_S_4_12_7_6 > 9_S_17_10_8_29 > 10_R_9_12_13_11 > 15_S_17_21_14_16 > 17_S_28_9_15_18 > 20_R_25_21_19_27 > 21_S_20_15_23_22 > 34.127 > 6.76401e-05 > 1 > 5_S_4_12_7_6 > 9_S_17_10_8_29 > 10_R_9_12_13_11 > 15_S_17_21_14_16 > 17_S_28_9_15_18 > 20_R_25_21_19_27 > 21_S_20_15_23_22 > 5_S_4_12_7_6 > 9_S_17_10_8_29 > 10_R_9_12_13_11 > 15_S_17_21_14_16 > 17_S_28_9_15_18 > 20_R_25_21_19_27 > 21_S_20_15_23_22 > ZINC00403790-54 $$$$ ZINC00403932 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -2.8942 -1.5511 -0.1368 C 0 0 0 0 0 0 -2.7085 -1.5183 -1.6684 C 0 0 2 0 0 0 -4.1384 -1.7752 -2.2527 C 0 0 0 0 0 0 -4.1655 -2.4460 -3.6296 C 0 0 0 0 0 0 -3.3615 -3.7361 -3.5800 C 0 0 0 0 0 0 -3.7909 -4.7503 -4.1231 O 0 0 0 0 0 0 -2.0650 -3.6732 -2.9054 C 0 0 0 0 0 0 -1.7471 -2.6509 -2.0827 C 0 0 0 0 0 0 -0.3157 -2.4680 -1.6222 C 0 0 0 0 0 0 0.2622 -1.2464 -2.3423 C 0 0 0 0 0 0 -0.5555 0.0393 -2.0951 C 0 0 1 0 0 0 -0.3453 0.6531 -2.9737 H 0 0 0 0 0 0 -2.1098 -0.1532 -2.1816 C 0 0 2 0 0 0 -2.2939 -0.2153 -3.2559 H 0 0 0 0 0 0 -2.8457 1.1413 -1.7518 C 0 0 0 0 0 0 -2.3242 1.7480 -0.4421 C 0 0 0 0 0 0 -0.8344 2.1370 -0.5106 C 0 0 2 0 0 0 0.0261 0.9311 -0.9563 C 0 0 1 0 0 0 0.9380 1.3511 -1.3884 H 0 0 0 0 0 0 0.5226 0.2944 0.3463 C 0 0 0 0 0 0 0.8600 1.5299 1.1753 C 0 0 0 0 0 0 -0.3034 2.5015 0.8876 C 0 0 1 0 0 0 -1.0600 2.4023 1.6682 H 0 0 0 0 0 0 0.1074 3.9814 0.7486 C 0 0 2 0 0 0 0.4197 4.1230 -0.5956 O 0 0 0 0 0 0 -0.5655 3.4100 -1.3387 C 0 0 0 0 0 0 1.3075 4.4642 1.5749 C 0 0 0 0 0 0 1.3508 5.8797 1.5501 O 0 0 0 0 0 0 -0.9700 4.8061 1.1136 O 0 0 0 0 0 0 -1.9946 -1.2930 0.4049 H 0 0 0 0 0 0 -3.6782 -0.8665 0.1869 H 0 0 0 0 0 0 -3.1846 -2.5461 0.2030 H 0 0 0 0 0 0 -4.7361 -0.8678 -2.2898 H 0 0 0 0 0 0 -4.6935 -2.4355 -1.5833 H 0 0 0 0 0 0 -3.7373 -1.7921 -4.3887 H 0 0 0 0 0 0 -5.1895 -2.6689 -3.9299 H 0 0 0 0 0 0 -1.3340 -4.4187 -3.1788 H 0 0 0 0 0 0 0.2784 -3.3511 -1.8610 H 0 0 0 0 0 0 -0.2667 -2.3537 -0.5407 H 0 0 0 0 0 0 0.2669 -1.4557 -3.4133 H 0 0 0 0 0 0 1.3086 -1.1011 -2.0726 H 0 0 0 0 0 0 -2.7281 1.8854 -2.5404 H 0 0 0 0 0 0 -3.9189 0.9889 -1.6656 H 0 0 0 0 0 0 -2.9184 2.6263 -0.1853 H 0 0 0 0 0 0 -2.4800 1.0497 0.3771 H 0 0 0 0 0 0 -0.2479 -0.2782 0.8505 H 0 0 0 0 0 0 1.3883 -0.3528 0.2039 H 0 0 0 0 0 0 0.9649 1.3075 2.2375 H 0 0 0 0 0 0 1.8126 1.9214 0.8197 H 0 0 0 0 0 0 -0.2244 3.1984 -2.3523 H 0 0 0 0 0 0 -1.4614 4.0277 -1.4204 H 0 0 0 0 0 0 1.1960 4.1238 2.6057 H 0 0 0 0 0 0 2.2366 4.0546 1.1773 H 0 0 0 0 0 0 1.4726 6.1239 0.6404 H 0 0 0 0 0 0 -0.5527 5.5983 1.4401 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 8 1 0 0 0 2 13 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 6 2 0 0 0 5 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 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 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 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 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 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 29 1 0 0 0 25 26 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 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00403932 > 2_R_8_13_3_1 > 11_S_18_13_10_12 > 13_S_2_11_15_14 > 17_S_26_22_18_16 > 18_S_17_11_20_19 > 22_R_24_17_21_23 > 24_S_25_29_27_22 > 59.4946 > 9.33722e-05 > 1 > 2_R_8_13_3_1 > 11_S_18_13_10_12 > 13_S_2_11_15_14 > 17_S_26_22_18_16 > 18_S_17_11_20_19 > 22_R_24_17_21_23 > 24_S_25_29_27_22 > 2_R_8_13_3_1 > 11_S_18_13_10_12 > 13_S_2_11_15_14 > 17_S_26_22_18_16 > 18_S_17_11_20_19 > 22_R_24_17_21_23 > 24_S_25_29_27_22 > ZINC00403932-55 $$$$ ZINC00404503 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.8031 4.8125 -6.1699 C 0 0 0 0 0 0 -2.5185 3.8479 -4.9890 C 0 0 1 0 0 0 -3.3438 2.5536 -5.2050 C 0 0 0 0 0 0 -2.7694 1.6232 -6.2867 C 0 0 0 0 0 0 -1.3227 1.1840 -5.9608 C 0 0 2 0 0 0 -1.3817 0.6933 -4.9887 H 0 0 0 0 0 0 -0.4188 2.4461 -5.7882 C 0 0 2 0 0 0 0.5108 2.1336 -5.3156 H 0 0 0 0 0 0 -1.0152 3.4998 -4.8152 C 0 0 2 0 0 0 -0.4466 4.4240 -4.9364 H 0 0 0 0 0 0 -0.8490 3.1044 -3.3335 C 0 0 0 0 0 0 -2.0813 3.6303 -2.5868 C 0 0 0 0 0 0 -2.8837 4.4674 -3.6022 C 0 0 1 0 0 0 -3.9512 4.3550 -3.4100 H 0 0 0 0 0 0 -2.5727 5.9732 -3.4477 C 0 0 0 0 0 0 -1.4859 6.3873 -3.0399 O 0 0 0 0 0 0 -3.6003 6.7502 -3.8184 O 0 0 0 0 0 0 -3.4560 8.1575 -3.7512 C 0 0 0 0 0 0 0.0117 3.0559 -7.1414 C 0 0 0 0 0 0 0.6292 2.0155 -8.0833 C 0 0 0 0 0 0 -0.3221 0.8441 -8.2600 C 0 0 0 0 0 0 -0.8045 0.5286 -9.4799 C 0 0 0 0 0 0 -1.8323 -0.4979 -9.6612 C 0 0 0 0 0 0 -2.1174 -0.9734 -10.7577 O 0 0 0 0 0 0 -2.6206 -0.9218 -8.4303 C 0 0 0 0 0 0 -1.6964 -1.0662 -7.2094 C 0 0 0 0 0 0 -0.7117 0.1259 -6.9521 C 0 0 2 0 0 0 0.5563 -0.5015 -6.2887 C 0 0 0 0 0 0 1.2480 -1.3718 -7.1678 O 0 0 0 0 0 0 -3.8116 5.2218 -6.1024 H 0 0 0 0 0 0 -2.1076 5.6521 -6.1918 H 0 0 0 0 0 0 -2.7448 4.3265 -7.1401 H 0 0 0 0 0 0 -4.3752 2.8089 -5.4520 H 0 0 0 0 0 0 -3.4058 1.9805 -4.2801 H 0 0 0 0 0 0 -2.8169 2.0879 -7.2708 H 0 0 0 0 0 0 -3.4281 0.7583 -6.3269 H 0 0 0 0 0 0 0.0679 3.5338 -2.9273 H 0 0 0 0 0 0 -0.7773 2.0249 -3.2023 H 0 0 0 0 0 0 -1.7977 4.1918 -1.6948 H 0 0 0 0 0 0 -2.6887 2.7961 -2.2357 H 0 0 0 0 0 0 -3.2512 8.4787 -2.7290 H 0 0 0 0 0 0 -2.6399 8.4945 -4.3917 H 0 0 0 0 0 0 -4.3735 8.6421 -4.0841 H 0 0 0 0 0 0 0.7253 3.8640 -6.9766 H 0 0 0 0 0 0 -0.8369 3.5047 -7.6497 H 0 0 0 0 0 0 1.5851 1.6616 -7.6981 H 0 0 0 0 0 0 0.8477 2.4765 -9.0474 H 0 0 0 0 0 0 -0.4894 1.0678 -10.3598 H 0 0 0 0 0 0 -3.1249 -1.8660 -8.6363 H 0 0 0 0 0 0 -3.3980 -0.1799 -8.2614 H 0 0 0 0 0 0 -1.1387 -1.9875 -7.3805 H 0 0 0 0 0 0 -2.2840 -1.2742 -6.3155 H 0 0 0 0 0 0 1.2725 0.2476 -5.9587 H 0 0 0 0 0 0 0.2754 -1.0604 -5.3946 H 0 0 0 0 0 0 2.0112 -1.7150 -6.7273 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 9 1 0 0 0 2 13 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 6 1 0 0 0 5 27 1 0 0 0 5 7 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 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 12 39 1 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 18 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 20 46 1 0 0 0 20 47 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 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 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 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00404503 > 2_R_13_9_3_1 > 5_R_27_7_4_6 > 7_S_5_9_19_8 > 9_S_2_7_11_10 > 13_R_15_2_12_14 > 27_S_28_21_5_26 > 53.1666 > 0.000119929 > 1 > 2_R_13_9_3_1 > 5_R_27_7_4_6 > 7_S_5_9_19_8 > 9_S_2_7_11_10 > 13_R_15_2_12_14 > 27_S_28_21_5_26 > 2_R_13_9_3_1 > 5_R_27_7_4_6 > 7_S_5_9_19_8 > 9_S_2_7_11_10 > 13_R_15_2_12_14 > 27_S_28_21_5_26 > ZINC00404503-56 $$$$ ZINC00408381 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.2869 7.4068 4.0286 C 0 0 0 0 0 0 -4.2938 6.4051 4.1504 O 0 0 0 0 0 0 -3.3011 6.3387 3.2402 C 0 0 0 0 0 0 -3.2316 7.0977 2.2718 O 0 0 0 0 0 0 -2.3290 5.2354 3.5311 C 0 0 0 0 0 0 -1.6364 4.5180 2.5109 C 0 0 0 0 0 0 -0.7257 3.5186 2.9548 C 0 0 0 0 0 0 -0.5712 3.2315 4.2781 N 0 0 0 0 0 0 0.1134 2.3647 5.0435 C 0 0 0 0 0 0 -0.1159 2.5617 6.3351 N 0 0 0 0 0 0 -1.0224 3.6177 6.4075 N 0 0 0 0 0 0 -1.2799 3.9889 5.1473 C 0 0 0 0 0 0 -2.1428 4.9905 4.8509 N 0 0 0 0 0 0 0.9362 1.3663 4.5609 N 0 0 0 0 0 0 0.1145 2.7380 1.9455 C 0 0 0 0 0 0 -0.5909 1.4697 1.4229 C 0 0 0 0 0 0 -0.1226 0.9823 0.0316 C 0 0 0 0 0 0 -0.8749 1.6180 -1.1604 C 0 0 0 0 0 0 -0.2819 2.9468 -1.6685 C 0 0 0 0 0 0 -1.3197 3.8931 -2.2984 C 0 0 0 0 0 0 -0.8841 5.3709 -2.2511 C 0 0 0 0 0 0 -1.4515 6.2006 -1.0754 C 0 0 0 0 0 0 -1.0027 5.8037 0.3492 C 0 0 0 0 0 0 -1.9080 4.7434 1.0144 C 0 0 0 0 0 0 -4.8417 8.4017 4.0700 H 0 0 0 0 0 0 -5.8281 7.3058 3.0870 H 0 0 0 0 0 0 -6.0034 7.3200 4.8452 H 0 0 0 0 0 0 1.0086 1.1543 3.5809 H 0 0 0 0 0 0 1.3535 0.7233 5.2168 H 0 0 0 0 0 0 0.3637 3.4180 1.1456 H 0 0 0 0 0 0 1.1003 2.5010 2.3391 H 0 0 0 0 0 0 -1.6691 1.6302 1.3909 H 0 0 0 0 0 0 -0.4546 0.6728 2.1544 H 0 0 0 0 0 0 -0.3147 -0.0910 -0.0096 H 0 0 0 0 0 0 0.9574 1.0856 -0.0823 H 0 0 0 0 0 0 -0.8781 0.9152 -1.9950 H 0 0 0 0 0 0 -1.9252 1.7387 -0.8936 H 0 0 0 0 0 0 0.2180 3.4752 -0.8695 H 0 0 0 0 0 0 0.5127 2.7416 -2.3873 H 0 0 0 0 0 0 -1.4717 3.5899 -3.3353 H 0 0 0 0 0 0 -2.2957 3.7932 -1.8231 H 0 0 0 0 0 0 0.2035 5.4509 -2.2820 H 0 0 0 0 0 0 -1.2279 5.8463 -3.1710 H 0 0 0 0 0 0 -1.1370 7.2325 -1.2386 H 0 0 0 0 0 0 -2.5406 6.2301 -1.1294 H 0 0 0 0 0 0 0.0438 5.5023 0.3506 H 0 0 0 0 0 0 -1.0359 6.7048 0.9620 H 0 0 0 0 0 0 -2.9548 5.0098 0.8730 H 0 0 0 0 0 0 -1.8255 3.7992 0.4859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 12 1 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 11 12 2 0 0 0 12 13 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 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 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 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 M END > ZINC00408381 > 24.9903 > 0.000113609 > 1 > ZINC00408381-57 $$$$ ZINC00413613 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 11.9617 5.3177 -1.9729 C 0 0 0 0 0 0 12.2824 4.8015 -0.5520 C 0 0 0 0 0 0 10.9872 4.8655 0.3209 C 0 0 0 0 0 0 10.1074 3.6629 0.1362 C 0 0 0 0 0 0 10.5200 2.4994 -0.4481 C 0 0 0 0 0 0 9.2612 1.3009 -0.5385 S 0 0 0 0 0 0 8.1937 2.4647 0.2599 C 0 0 0 0 0 0 8.7706 3.6376 0.5460 N 0 0 0 0 0 0 6.8395 2.2947 0.6135 N 0 0 0 0 0 0 6.0676 1.2132 0.4342 C 0 0 0 0 0 0 6.4524 0.1640 -0.0759 O 0 0 0 0 0 0 4.6202 1.3364 0.9200 C 0 0 0 0 0 0 3.6259 0.5495 0.0444 C 0 0 0 0 0 0 2.1665 0.6801 0.5145 C 0 0 0 0 0 0 1.5764 2.0875 0.3740 C 0 0 0 0 0 0 0.0550 1.8923 0.3460 C 0 0 0 0 0 0 -0.1869 0.4164 -0.0042 C 0 0 0 0 0 0 1.1926 -0.1836 -0.2887 C 0 0 0 0 0 0 11.8536 2.2577 -0.9574 C 0 0 0 0 0 0 12.1848 1.2471 -1.5732 O 0 0 0 0 0 0 12.8757 3.3561 -0.6338 C 0 0 0 0 0 0 13.3511 5.7282 0.0612 C 0 0 0 0 0 0 11.6089 6.3497 -1.9544 H 0 0 0 0 0 0 12.8420 5.2886 -2.6167 H 0 0 0 0 0 0 11.1863 4.7226 -2.4574 H 0 0 0 0 0 0 10.4316 5.7826 0.1196 H 0 0 0 0 0 0 11.2628 4.9203 1.3749 H 0 0 0 0 0 0 6.4144 3.0942 1.0506 H 0 0 0 0 0 0 4.3358 2.3885 0.9428 H 0 0 0 0 0 0 4.5758 0.9736 1.9472 H 0 0 0 0 0 0 3.9026 -0.5065 0.0526 H 0 0 0 0 0 0 3.7134 0.8721 -0.9943 H 0 0 0 0 0 0 2.0989 0.3772 1.5613 H 0 0 0 0 0 0 1.8996 2.5340 -0.5678 H 0 0 0 0 0 0 1.8897 2.7550 1.1774 H 0 0 0 0 0 0 -0.4114 2.5605 -0.3792 H 0 0 0 0 0 0 -0.3788 2.1194 1.3208 H 0 0 0 0 0 0 -0.6437 -0.0921 0.8461 H 0 0 0 0 0 0 -0.8615 0.2982 -0.8532 H 0 0 0 0 0 0 1.2507 -1.2398 -0.0220 H 0 0 0 0 0 0 1.4122 -0.1021 -1.3546 H 0 0 0 0 0 0 13.6768 3.3134 -1.3719 H 0 0 0 0 0 0 13.3256 3.0889 0.3224 H 0 0 0 0 0 0 13.6306 5.4096 1.0664 H 0 0 0 0 0 0 14.2615 5.7400 -0.5398 H 0 0 0 0 0 0 12.9945 6.7567 0.1330 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 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 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 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 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 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC00413613 > 16.3764 > 0.000159816 > 1 > ZINC00413613-58 $$$$ ZINC00417751 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.6339 4.3561 -0.5044 C 0 0 0 0 0 0 -5.3442 3.5233 -0.4434 C 0 0 0 0 0 0 -5.5799 2.0215 -0.1405 C 0 0 1 0 0 0 -6.2666 2.0157 0.7072 H 0 0 0 0 0 0 -6.2686 1.2635 -1.2986 C 0 0 0 0 0 0 -6.6612 -0.1651 -0.8757 C 0 0 0 0 0 0 -5.4860 -0.9154 -0.2241 C 0 0 0 0 0 0 -4.8204 -0.0609 0.8708 C 0 0 0 0 0 0 -4.3993 1.2271 0.2872 N 0 0 0 0 0 0 -3.0676 1.5167 -0.0856 C 0 0 0 0 0 0 -2.6992 2.5105 -0.7099 O 0 0 0 0 0 0 -1.8249 0.2852 0.4103 S 0 0 0 0 0 0 -0.2723 0.8750 -0.2137 C 0 0 0 0 0 0 0.4477 1.6179 0.6139 N 0 0 0 0 0 0 1.6387 2.0278 0.1487 C 0 0 0 0 0 0 2.1357 1.6676 -1.1206 C 0 0 0 0 0 0 1.2774 0.8320 -1.8681 C 0 0 0 0 0 0 0.0889 0.4285 -1.4113 N 0 0 0 0 0 0 1.5636 0.3516 -3.0816 N 0 0 0 0 0 0 3.4699 2.1625 -1.5861 C 0 0 0 0 0 0 3.9345 1.9502 -2.7083 O 0 0 0 0 0 0 4.1243 2.8760 -0.6482 O 0 0 0 0 0 0 5.4032 3.4149 -0.9428 C 0 0 0 0 0 0 5.9217 4.1774 0.2796 C 0 0 0 0 0 0 -7.2788 4.0476 -1.3266 H 0 0 0 0 0 0 -7.2036 4.2756 0.4216 H 0 0 0 0 0 0 -6.4005 5.4103 -0.6557 H 0 0 0 0 0 0 -4.7031 3.9524 0.3281 H 0 0 0 0 0 0 -4.8128 3.6413 -1.3886 H 0 0 0 0 0 0 -7.1611 1.7906 -1.6342 H 0 0 0 0 0 0 -5.5961 1.2237 -2.1572 H 0 0 0 0 0 0 -7.4873 -0.1107 -0.1652 H 0 0 0 0 0 0 -7.0348 -0.7231 -1.7353 H 0 0 0 0 0 0 -5.8328 -1.8610 0.1943 H 0 0 0 0 0 0 -4.7461 -1.1690 -0.9851 H 0 0 0 0 0 0 -4.0343 -0.6260 1.3658 H 0 0 0 0 0 0 -5.5401 0.1327 1.6670 H 0 0 0 0 0 0 2.1960 2.6560 0.8279 H 0 0 0 0 0 0 0.8402 -0.1057 -3.6133 H 0 0 0 0 0 0 2.3716 0.6993 -3.5821 H 0 0 0 0 0 0 6.0922 2.6109 -1.2058 H 0 0 0 0 0 0 5.3344 4.0833 -1.8024 H 0 0 0 0 0 0 6.0103 3.5189 1.1440 H 0 0 0 0 0 0 6.9052 4.6036 0.0817 H 0 0 0 0 0 0 5.2507 4.9944 0.5457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 9 1 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 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 10 11 2 0 0 0 10 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 15 16 1 0 0 0 15 38 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 19 39 1 0 0 0 19 40 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 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC00417751 > 3_S_9_5_2_4 > -65.0313 > 4.53347e-05 > 1 > 3_S_9_5_2_4 > 3_S_9_5_2_4 > ZINC00417751-59 $$$$ ZINC00419102 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.2616 5.6797 7.9578 C 0 0 0 0 0 0 -2.8333 4.4411 7.2452 C 0 0 0 0 0 0 -1.7932 4.2920 6.3660 C 0 0 0 0 0 0 -1.6665 2.9550 5.8790 C 0 0 0 0 0 0 -2.6333 2.0969 6.3593 C 0 0 0 0 0 0 -3.6750 2.9323 7.4831 S 0 0 0 0 0 0 -2.8224 0.7841 6.0902 N 0 0 0 0 0 0 -2.5312 0.1814 4.9315 C 0 0 0 0 0 0 -2.7218 -1.0203 4.7821 O 0 0 0 0 0 0 -1.9994 1.0384 3.7670 C 0 0 0 0 0 0 -0.7148 1.6611 4.0497 N 0 0 0 0 0 0 -0.5616 2.5448 4.9604 C 0 0 0 0 0 0 0.7837 3.1585 5.1068 C 0 0 0 0 0 0 1.5422 3.4820 3.9613 C 0 0 0 0 0 0 2.8232 4.0704 4.0882 C 0 0 0 0 0 0 3.3343 4.3229 5.3821 C 0 0 0 0 0 0 2.5931 3.9940 6.5392 C 0 0 0 0 0 0 1.3159 3.4031 6.3908 C 0 0 0 0 0 0 3.1736 4.2687 7.7606 O 0 0 0 0 0 0 2.4498 3.9576 8.9414 C 0 0 0 0 0 0 4.5643 4.9102 5.5241 O 0 0 0 0 0 0 5.6337 3.9819 5.4699 C 0 0 0 0 0 0 3.6152 4.4208 3.0138 O 0 0 0 0 0 0 3.1444 4.1356 1.7051 C 0 0 0 0 0 0 -4.2681 5.9708 7.6560 H 0 0 0 0 0 0 -2.5924 6.5130 7.7416 H 0 0 0 0 0 0 -3.2659 5.5244 9.0370 H 0 0 0 0 0 0 -1.1196 5.0835 6.0688 H 0 0 0 0 0 0 -3.2895 0.2170 6.7802 H 0 0 0 0 0 0 -2.7482 1.7845 3.4949 H 0 0 0 0 0 0 -1.8949 0.3943 2.8931 H 0 0 0 0 0 0 1.1177 3.2727 2.9910 H 0 0 0 0 0 0 0.7304 3.1272 7.2542 H 0 0 0 0 0 0 1.5080 4.5061 8.9887 H 0 0 0 0 0 0 2.2515 2.8877 9.0172 H 0 0 0 0 0 0 3.0415 4.2447 9.8106 H 0 0 0 0 0 0 6.5789 4.5057 5.6106 H 0 0 0 0 0 0 5.5444 3.2326 6.2578 H 0 0 0 0 0 0 5.6728 3.4725 4.5062 H 0 0 0 0 0 0 2.9789 3.0666 1.5642 H 0 0 0 0 0 0 2.2235 4.6774 1.4858 H 0 0 0 0 0 0 3.8925 4.4512 0.9780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 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 32 1 0 0 0 15 16 1 0 0 0 15 23 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 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00419102 > 33.6437 > 6.03087e-05 > 1 > ZINC00419102-60 $$$$ ZINC00426586 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.4246 -2.9797 -3.0620 C 0 0 0 0 0 0 -7.3846 -2.4414 -4.0518 C 0 0 0 0 0 0 -6.3957 -1.5111 -3.3908 C 0 0 0 0 0 0 -6.5730 -0.1491 -3.3579 C 0 0 0 0 0 0 -5.2678 0.6472 -2.5287 S 0 0 0 0 0 0 -4.4517 -0.8674 -2.1969 C 0 0 0 0 0 0 -5.1851 -1.9105 -2.7216 C 0 0 0 0 0 0 -4.8484 -3.2959 -2.6500 C 0 0 0 0 0 0 -4.5697 -4.4173 -2.5909 N 0 0 0 0 0 0 -3.2729 -0.9763 -1.5214 N 0 0 0 0 0 0 -2.4987 -0.0286 -0.9670 C 0 0 0 0 0 0 -2.7380 1.1791 -0.9755 O 0 0 0 0 0 0 -1.2645 -0.6049 -0.3190 C 0 0 0 0 0 0 -0.1574 0.1846 0.1351 C 0 0 0 0 0 0 0.6774 -0.7515 0.6818 C 0 0 0 0 0 0 0.1761 -2.0015 0.5276 O 0 0 0 0 0 0 -1.0642 -1.9004 -0.1053 N 0 0 0 0 0 0 1.9920 -0.6378 1.3787 C 0 0 0 0 0 0 2.1741 0.7175 2.0820 C 0 0 0 0 0 0 2.4393 1.9174 1.1507 C 0 0 0 0 0 0 1.5788 2.0041 -0.1266 C 0 0 0 0 0 0 0.0851 1.6770 0.0524 C 0 0 0 0 0 0 -7.6991 0.6531 -3.9254 C 0 0 0 0 0 0 -7.9529 -3.5496 -2.2609 H 0 0 0 0 0 0 -8.9911 -2.1677 -2.6051 H 0 0 0 0 0 0 -9.1338 -3.6390 -3.5629 H 0 0 0 0 0 0 -7.9014 -1.9311 -4.8651 H 0 0 0 0 0 0 -6.8739 -3.2775 -4.5311 H 0 0 0 0 0 0 -2.8902 -1.9033 -1.3803 H 0 0 0 0 0 0 2.0640 -1.4353 2.1188 H 0 0 0 0 0 0 2.8015 -0.8074 0.6687 H 0 0 0 0 0 0 1.2941 0.9161 2.6959 H 0 0 0 0 0 0 3.0071 0.6432 2.7817 H 0 0 0 0 0 0 2.3043 2.8312 1.7311 H 0 0 0 0 0 0 3.4889 1.9148 0.8535 H 0 0 0 0 0 0 1.9975 1.3664 -0.9067 H 0 0 0 0 0 0 1.6675 3.0210 -0.5119 H 0 0 0 0 0 0 -0.4364 2.1053 -0.8031 H 0 0 0 0 0 0 -0.3130 2.1941 0.9262 H 0 0 0 0 0 0 -8.6617 0.2687 -3.5877 H 0 0 0 0 0 0 -7.6338 1.6974 -3.6182 H 0 0 0 0 0 0 -7.6846 0.6255 -5.0151 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 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 3 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 22 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 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00426586 > 31.7804 > 9.27931e-05 > 1 > ZINC00426586-61 $$$$ ZINC00427669 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8233 5.0604 -0.1267 C 0 0 0 0 0 0 0.9234 3.8491 -0.0487 C 0 0 0 0 0 0 1.3316 2.4714 -0.0618 C 0 0 0 0 0 0 0.2117 1.6925 0.0448 C 0 0 0 0 0 0 -0.8686 2.5427 0.0878 N 0 0 0 0 0 0 -1.8439 2.2827 0.1567 H 0 0 0 0 0 0 -0.4509 3.8562 0.0323 C 0 0 0 0 0 0 -1.4453 4.9366 0.0643 C 0 0 0 0 0 0 -1.1461 6.1288 0.0043 O 0 0 0 0 0 0 -2.7091 4.4773 0.1652 O 0 0 0 0 0 0 -3.7746 5.4101 0.2072 C 0 0 0 0 0 0 0.1095 0.2060 0.0980 C 0 0 0 0 0 0 1.4824 -0.4092 0.4444 C 0 0 2 0 0 0 1.6529 -0.2000 1.5022 H 0 0 0 0 0 0 2.6512 0.2756 -0.3071 C 0 0 0 0 0 0 2.6598 1.8036 -0.1478 C 0 0 0 0 0 0 3.7256 2.4155 -0.1304 O 0 0 0 0 0 0 1.4883 -1.9224 0.2745 C 0 0 0 0 0 0 1.4143 -2.4971 -1.0096 C 0 0 0 0 0 0 1.4156 -3.8951 -1.1616 C 0 0 0 0 0 0 1.4909 -4.7441 -0.0298 C 0 0 0 0 0 0 1.5661 -4.1739 1.2621 C 0 0 0 0 0 0 1.5638 -2.7632 1.4041 C 0 0 0 0 0 0 1.6368 -5.0479 2.3276 O 0 0 0 0 0 0 1.7567 -4.5147 3.6372 C 0 0 0 0 0 0 1.4953 -6.1217 -0.1083 O 0 0 0 0 0 0 1.4467 -6.7278 -1.3906 C 0 0 0 0 0 0 1.8268 5.4615 -1.1401 H 0 0 0 0 0 0 1.4779 5.8419 0.5501 H 0 0 0 0 0 0 2.8486 4.8173 0.1492 H 0 0 0 0 0 0 -4.7264 4.8857 0.2891 H 0 0 0 0 0 0 -3.6755 6.0742 1.0669 H 0 0 0 0 0 0 -3.7957 6.0165 -0.6994 H 0 0 0 0 0 0 -0.6395 -0.1075 0.8264 H 0 0 0 0 0 0 -0.2290 -0.1543 -0.8741 H 0 0 0 0 0 0 3.6044 -0.1155 0.0479 H 0 0 0 0 0 0 2.5968 0.0592 -1.3730 H 0 0 0 0 0 0 1.3548 -1.8705 -1.8878 H 0 0 0 0 0 0 1.3574 -4.2936 -2.1622 H 0 0 0 0 0 0 1.6189 -2.3073 2.3800 H 0 0 0 0 0 0 1.8214 -5.3341 4.3530 H 0 0 0 0 0 0 2.6610 -3.9138 3.7424 H 0 0 0 0 0 0 0.8869 -3.9130 3.9038 H 0 0 0 0 0 0 0.5267 -6.4722 -1.9178 H 0 0 0 0 0 0 2.3059 -6.4431 -1.9992 H 0 0 0 0 0 0 1.4696 -7.8114 -1.2757 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 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 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 11 31 1 0 0 0 11 32 1 0 0 0 11 33 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 15 1 0 0 0 13 18 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 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 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 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 M END > ZINC00427669 > 13_R_18_15_12_14 > 32.3446 > 8.16118e-05 > 1 > 13_R_18_15_12_14 > 13_R_18_15_12_14 > ZINC00427669-62 $$$$ ZINC00427670 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.7154 10.3073 -3.1209 C 0 0 0 0 0 0 1.4474 9.5251 -2.8696 C 0 0 0 0 0 0 1.2467 8.5139 -1.8690 C 0 0 0 0 0 0 -0.0334 8.0450 -1.9846 C 0 0 0 0 0 0 -0.6299 8.7484 -3.0051 N 0 0 0 0 0 0 -1.5783 8.6439 -3.3416 H 0 0 0 0 0 0 0.2612 9.6449 -3.5579 C 0 0 0 0 0 0 -0.1625 10.4911 -4.6813 C 0 0 0 0 0 0 0.5816 11.3029 -5.2306 O 0 0 0 0 0 0 -1.4454 10.2780 -5.0377 O 0 0 0 0 0 0 -1.9907 11.0263 -6.1101 C 0 0 0 0 0 0 -0.7146 6.9839 -1.1888 C 0 0 0 0 0 0 0.3291 6.1271 -0.4401 C 0 0 1 0 0 0 0.8106 5.5032 -1.1955 H 0 0 0 0 0 0 1.4662 6.9762 0.1814 C 0 0 0 0 0 0 2.1321 7.9234 -0.8281 C 0 0 0 0 0 0 3.3301 8.1822 -0.7354 O 0 0 0 0 0 0 -0.3203 5.1935 0.5724 C 0 0 0 0 0 0 -0.9174 5.7098 1.7393 C 0 0 0 0 0 0 -1.5199 4.8444 2.6696 C 0 0 0 0 0 0 -1.5357 3.4449 2.4486 C 0 0 0 0 0 0 -0.9376 2.9199 1.2798 C 0 0 0 0 0 0 -0.3331 3.8013 0.3481 C 0 0 0 0 0 0 -0.9830 1.5505 1.1159 O 0 0 0 0 0 0 -0.3559 0.9811 -0.0228 C 0 0 0 0 0 0 -2.1102 2.5414 3.3190 O 0 0 0 0 0 0 -2.6973 3.0312 4.5146 C 0 0 0 0 0 0 3.2520 9.8897 -3.9726 H 0 0 0 0 0 0 2.4896 11.3518 -3.3359 H 0 0 0 0 0 0 3.3764 10.2855 -2.2552 H 0 0 0 0 0 0 -1.4366 10.8441 -7.0319 H 0 0 0 0 0 0 -3.0294 10.7404 -6.2741 H 0 0 0 0 0 0 -1.9609 12.0949 -5.8925 H 0 0 0 0 0 0 -1.3327 6.3527 -1.8286 H 0 0 0 0 0 0 -1.3880 7.4624 -0.4767 H 0 0 0 0 0 0 1.0828 7.5864 0.9979 H 0 0 0 0 0 0 2.2314 6.3253 0.6035 H 0 0 0 0 0 0 -0.9191 6.7734 1.9294 H 0 0 0 0 0 0 -1.9657 5.2811 3.5494 H 0 0 0 0 0 0 0.1276 3.4224 -0.5505 H 0 0 0 0 0 0 -0.4655 -0.1027 0.0125 H 0 0 0 0 0 0 0.7119 1.2032 -0.0433 H 0 0 0 0 0 0 -0.8178 1.3285 -0.9477 H 0 0 0 0 0 0 -3.0910 2.1933 5.0897 H 0 0 0 0 0 0 -1.9637 3.5431 5.1387 H 0 0 0 0 0 0 -3.5287 3.7049 4.3035 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 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 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 11 31 1 0 0 0 11 32 1 0 0 0 11 33 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 15 1 0 0 0 13 18 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 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 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 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 M END > ZINC00427670 > 13_S_18_15_12_14 > 32.3196 > 5.22122e-05 > 1 > 13_S_18_15_12_14 > 13_S_18_15_12_14 > ZINC00427670-63 $$$$ ZINC00428658 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.1927 -6.1958 4.8016 C 0 0 0 0 0 0 1.2133 -5.3978 3.9405 C 0 0 0 0 0 0 0.5932 -6.0053 3.0700 O 0 0 0 0 0 0 1.0836 -4.0690 4.1793 N 0 0 0 0 0 0 1.8518 -3.3534 5.2125 C 0 0 0 0 0 0 1.4175 -1.8723 5.1296 C 0 0 0 0 0 0 0.3972 -1.8806 4.0299 C 0 0 0 0 0 0 0.2280 -3.1593 3.5047 C 0 0 0 0 0 0 -0.6931 -3.3887 2.4564 C 0 0 0 0 0 0 -1.4335 -2.2942 1.9554 C 0 0 0 0 0 0 -1.2506 -1.0027 2.5009 C 0 0 0 0 0 0 -0.3289 -0.7784 3.5446 C 0 0 0 0 0 0 -2.1594 0.3902 1.8375 S 0 0 0 0 0 0 -2.8153 1.1044 2.9408 O 0 0 0 0 0 0 -2.9199 -0.0484 0.6586 O 0 0 0 0 0 0 -0.9048 1.4161 1.2750 N 0 0 1 0 0 0 -0.1192 0.9981 0.1111 C 0 0 0 0 0 0 -0.6942 1.6620 -1.1565 C 0 0 0 0 0 0 -0.4528 0.8961 -2.4694 C 0 0 0 0 0 0 0.9247 0.2328 -2.6485 C 0 0 0 0 0 0 2.1169 1.0252 -2.0893 C 0 0 0 0 0 0 2.3652 0.7466 -0.5969 C 0 0 0 0 0 0 1.3511 1.3872 0.3622 C 0 0 0 0 0 0 1.9162 -6.1426 5.8541 H 0 0 0 0 0 0 2.1831 -7.2457 4.5073 H 0 0 0 0 0 0 3.2095 -5.8244 4.6780 H 0 0 0 0 0 0 1.6328 -3.7597 6.2009 H 0 0 0 0 0 0 2.9233 -3.4478 5.0319 H 0 0 0 0 0 0 2.2503 -1.2171 4.8713 H 0 0 0 0 0 0 0.9712 -1.5251 6.0623 H 0 0 0 0 0 0 -0.8449 -4.3698 2.0311 H 0 0 0 0 0 0 -2.1410 -2.4381 1.1517 H 0 0 0 0 0 0 -0.1976 0.2163 3.9451 H 0 0 0 0 0 0 -1.2747 2.3595 1.1799 H 0 0 0 0 0 0 -0.1956 -0.0874 0.0230 H 0 0 0 0 0 0 -1.7743 1.7851 -1.0577 H 0 0 0 0 0 0 -0.2991 2.6744 -1.2500 H 0 0 0 0 0 0 -0.6280 1.5841 -3.2974 H 0 0 0 0 0 0 -1.2160 0.1229 -2.5710 H 0 0 0 0 0 0 1.0787 0.0652 -3.7155 H 0 0 0 0 0 0 0.9108 -0.7642 -2.2057 H 0 0 0 0 0 0 2.0066 2.0933 -2.2815 H 0 0 0 0 0 0 3.0098 0.7171 -2.6351 H 0 0 0 0 0 0 3.3572 1.1170 -0.3355 H 0 0 0 0 0 0 2.4017 -0.3298 -0.4237 H 0 0 0 0 0 0 1.4590 2.4723 0.3341 H 0 0 0 0 0 0 1.6283 1.0919 1.3756 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 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 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 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 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 34 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 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 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 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC00428658 > 24.6266 > 8.14585e-05 > 1 > 16_R_13_17_34 > 16_R_13_17_34 > ZINC00428658-64 $$$$ ZINC00429554 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -7.6593 -4.7602 3.3121 C 0 0 0 0 0 0 -6.9152 -3.4289 3.4987 C 0 0 0 0 0 0 -5.4130 -3.6833 3.7123 C 0 0 0 0 0 0 -7.1927 -2.4785 2.3160 C 0 0 0 0 0 0 -6.6935 -1.0421 2.5413 C 0 0 0 0 0 0 -7.0652 -0.1906 1.4117 N 0 0 1 0 0 0 -6.7705 1.4970 1.4984 S 0 0 0 0 0 0 -7.2164 1.9503 2.8235 O 0 0 0 0 0 0 -7.3202 2.0772 0.2656 O 0 0 0 0 0 0 -4.9830 1.5826 1.4164 C 0 0 0 0 0 0 -4.2275 1.6042 2.5995 C 0 0 0 0 0 0 -2.8223 1.6480 2.5276 C 0 0 0 0 0 0 -2.1495 1.6933 1.2757 C 0 0 0 0 0 0 -2.9356 1.6488 0.0875 C 0 0 0 0 0 0 -4.3439 1.6010 0.1654 C 0 0 0 0 0 0 -2.3024 1.6296 -1.2944 C 0 0 0 0 0 0 -0.7959 1.8937 -1.2746 C 0 0 0 0 0 0 -0.1283 1.2202 -0.0710 C 0 0 0 0 0 0 -0.7078 1.7334 1.1841 N 0 0 0 0 0 0 0.0855 2.3232 2.1273 C 0 0 0 0 0 0 -0.3449 3.0325 3.0357 O 0 0 0 0 0 0 1.6030 2.1293 2.0813 C 0 0 0 0 0 0 -7.3195 -5.2862 2.4192 H 0 0 0 0 0 0 -7.5057 -5.4218 4.1654 H 0 0 0 0 0 0 -8.7342 -4.6023 3.2151 H 0 0 0 0 0 0 -7.3092 -2.9641 4.4043 H 0 0 0 0 0 0 -5.2478 -4.3812 4.5340 H 0 0 0 0 0 0 -4.9496 -4.1085 2.8214 H 0 0 0 0 0 0 -4.8776 -2.7680 3.9638 H 0 0 0 0 0 0 -8.2696 -2.4406 2.1415 H 0 0 0 0 0 0 -6.7536 -2.8888 1.4056 H 0 0 0 0 0 0 -5.6108 -1.0188 2.6625 H 0 0 0 0 0 0 -7.1290 -0.6300 3.4535 H 0 0 0 0 0 0 -6.8172 -0.5562 0.4954 H 0 0 0 0 0 0 -4.7300 1.5839 3.5559 H 0 0 0 0 0 0 -2.2753 1.6458 3.4591 H 0 0 0 0 0 0 -4.9464 1.5769 -0.7313 H 0 0 0 0 0 0 -2.8005 2.3538 -1.9407 H 0 0 0 0 0 0 -2.4896 0.6456 -1.7262 H 0 0 0 0 0 0 -0.6233 2.9692 -1.2086 H 0 0 0 0 0 0 -0.3434 1.5671 -2.2116 H 0 0 0 0 0 0 -0.2929 0.1425 -0.1075 H 0 0 0 0 0 0 0.9461 1.3585 -0.1721 H 0 0 0 0 0 0 2.0446 2.7294 1.2861 H 0 0 0 0 0 0 2.0491 2.4504 3.0230 H 0 0 0 0 0 0 1.8626 1.0807 1.9368 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 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 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 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 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 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 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 18 43 1 0 0 0 19 20 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 22 46 1 0 0 0 M END > ZINC00429554 > 18.3455 > 8.32317e-05 > 1 > 6_S_7_5_34 > 6_S_7_5_34 > ZINC00429554-65 $$$$ ZINC00479837 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.3626 0.5797 0.9796 C 0 0 0 0 0 0 -0.5971 0.0305 2.0424 C 0 0 0 0 0 0 -2.0528 0.3618 1.7391 C 0 0 0 0 0 0 -2.6399 1.4601 2.4012 C 0 0 0 0 0 0 -3.9746 1.8193 2.1457 C 0 0 0 0 0 0 -4.7332 1.0863 1.2170 C 0 0 0 0 0 0 -4.1660 -0.0113 0.5378 C 0 0 0 0 0 0 -2.8246 -0.3876 0.8103 C 0 0 0 0 0 0 -2.2503 -1.4657 0.0939 N 0 0 0 0 0 0 -2.0719 -2.7056 0.5711 C 0 0 0 0 0 0 -2.3056 -3.0287 1.7343 O 0 0 0 0 0 0 -1.5336 -3.7493 -0.4114 C 0 0 0 0 0 0 -2.5453 -4.8954 -0.5866 C 0 0 0 0 0 0 -2.0071 -5.9836 -1.5310 C 0 0 0 0 0 0 -0.6808 -6.4642 -1.0999 N 0 0 0 0 0 0 0.3322 -5.4202 -0.8546 C 0 0 0 0 0 0 -0.2005 -4.3309 0.0916 C 0 0 0 0 0 0 -0.5286 -8.0107 -0.3383 S 0 0 0 0 0 0 -1.4895 -8.9190 -0.9759 O 0 0 0 0 0 0 0.9000 -8.3440 -0.2858 O 0 0 0 0 0 0 -1.0934 -7.6987 1.3577 C 0 0 0 0 0 0 -5.0324 -0.7734 -0.4564 C 0 0 0 0 0 0 -5.7761 -1.9420 0.2016 C 0 0 0 0 0 0 0.1523 0.1563 -0.0021 H 0 0 0 0 0 0 1.3964 0.3421 1.2304 H 0 0 0 0 0 0 0.2791 1.6640 0.9011 H 0 0 0 0 0 0 -0.4703 -1.0459 2.1499 H 0 0 0 0 0 0 -0.3322 0.4452 3.0156 H 0 0 0 0 0 0 -2.0653 2.0364 3.1116 H 0 0 0 0 0 0 -4.4163 2.6593 2.6620 H 0 0 0 0 0 0 -5.7584 1.3704 1.0293 H 0 0 0 0 0 0 -2.0806 -1.3110 -0.8859 H 0 0 0 0 0 0 -1.3656 -3.2788 -1.3810 H 0 0 0 0 0 0 -2.7848 -5.3342 0.3826 H 0 0 0 0 0 0 -3.4866 -4.5069 -0.9782 H 0 0 0 0 0 0 -1.9188 -5.5903 -2.5440 H 0 0 0 0 0 0 -2.7088 -6.8168 -1.5898 H 0 0 0 0 0 0 0.6129 -4.9802 -1.8119 H 0 0 0 0 0 0 1.2412 -5.8655 -0.4479 H 0 0 0 0 0 0 0.5415 -3.5367 0.1866 H 0 0 0 0 0 0 -0.3258 -4.7428 1.0935 H 0 0 0 0 0 0 -2.1250 -7.3602 1.3369 H 0 0 0 0 0 0 -1.0273 -8.6345 1.9082 H 0 0 0 0 0 0 -0.4492 -6.9572 1.8208 H 0 0 0 0 0 0 -5.7561 -0.0854 -0.8953 H 0 0 0 0 0 0 -4.4303 -1.1323 -1.2906 H 0 0 0 0 0 0 -5.0811 -2.6594 0.6388 H 0 0 0 0 0 0 -6.4292 -1.5895 1.0005 H 0 0 0 0 0 0 -6.3927 -2.4729 -0.5235 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 3 1 0 0 0 2 27 1 0 0 0 2 28 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 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 33 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 18 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 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 42 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 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC00479837 > -52.6226 > 0.000102775 > 1 > ZINC00479837-66 $$$$ ZINC00487537 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.1114 0.1176 2.7203 C 0 0 0 0 0 0 -3.3034 1.4974 2.0310 C 0 0 1 0 0 0 -4.8274 1.6732 1.7346 C 0 0 0 0 0 0 -5.7415 1.7807 2.9750 C 0 0 0 0 0 0 -5.2100 2.7632 4.0114 C 0 0 0 0 0 0 -5.9579 3.5209 4.6234 O 0 0 0 0 0 0 -3.7117 2.7244 4.2904 C 0 0 0 0 0 0 -2.9008 2.6866 2.9799 C 0 0 1 0 0 0 -3.1553 3.6109 2.4560 H 0 0 0 0 0 0 -1.3864 2.7922 3.2669 C 0 0 0 0 0 0 -0.5508 2.8499 1.9773 C 0 0 0 0 0 0 -0.8963 1.6349 1.1056 C 0 0 1 0 0 0 -0.7196 0.7888 1.7652 H 0 0 0 0 0 0 -2.4179 1.6175 0.7202 C 0 0 1 0 0 0 -2.5984 0.6008 -0.4617 C 0 0 2 0 0 0 -2.2033 -0.3643 -0.1412 H 0 0 0 0 0 0 -1.8366 1.0563 -1.7450 C 0 0 0 0 0 0 -0.4193 1.6643 -1.4870 C 0 0 1 0 0 0 0.0515 1.2894 -0.0744 C 0 0 1 0 0 0 0.0499 0.1970 -0.0513 H 0 0 0 0 0 0 1.5446 1.6208 -0.0358 C 0 0 0 0 0 0 2.0138 1.3713 -1.4877 C 0 0 0 0 0 0 0.7487 1.0525 -2.3334 C 0 0 2 0 0 0 0.8537 1.5186 -3.7317 C 0 0 0 0 0 0 0.9421 1.8747 -4.8962 C 0 0 0 0 0 0 0.6420 -0.3588 -2.3575 O 0 0 0 0 0 0 -0.4500 3.2127 -1.6880 C 0 0 0 0 0 0 -3.9377 0.3652 -0.8534 O 0 0 0 0 0 0 -2.7426 2.8020 0.1975 F 0 0 0 0 0 0 -2.1101 -0.0359 3.1155 H 0 0 0 0 0 0 -3.7825 -0.0203 3.5660 H 0 0 0 0 0 0 -3.3183 -0.6961 2.0250 H 0 0 0 0 0 0 -4.9872 2.5563 1.1146 H 0 0 0 0 0 0 -5.2026 0.8352 1.1525 H 0 0 0 0 0 0 -6.7421 2.0911 2.6741 H 0 0 0 0 0 0 -5.8504 0.8089 3.4545 H 0 0 0 0 0 0 -3.4485 3.6083 4.8716 H 0 0 0 0 0 0 -3.4908 1.8581 4.9126 H 0 0 0 0 0 0 -1.1854 3.6859 3.8594 H 0 0 0 0 0 0 -1.0627 1.9500 3.8795 H 0 0 0 0 0 0 -0.7389 3.7786 1.4380 H 0 0 0 0 0 0 0.5064 2.8490 2.2416 H 0 0 0 0 0 0 -2.4422 1.7961 -2.2700 H 0 0 0 0 0 0 -1.7798 0.2139 -2.4330 H 0 0 0 0 0 0 1.7101 2.6635 0.2351 H 0 0 0 0 0 0 2.0801 0.9988 0.6819 H 0 0 0 0 0 0 2.5158 2.2701 -1.8502 H 0 0 0 0 0 0 2.7523 0.5696 -1.5375 H 0 0 0 0 0 0 1.0154 2.1954 -5.9110 H 0 0 0 0 0 0 0.8279 -0.6433 -3.2398 H 0 0 0 0 0 0 0.5442 3.6561 -1.6523 H 0 0 0 0 0 0 -0.8755 3.4812 -2.6551 H 0 0 0 0 0 0 -1.0289 3.7407 -0.9382 H 0 0 0 0 0 0 -3.9369 -0.2592 -1.5620 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 8 1 0 0 0 2 14 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 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 8 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 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 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 43 1 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 27 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 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00487537 > 2_R_14_8_3_1 > 8_R_2_7_10_9 > 12_R_14_19_11_13 > 14_S_29_15_2_12 > 15_S_28_14_17_16 > 18_S_23_19_17_27 > 19_S_18_12_21_20 > 23_S_26_18_24_22 > 68.5031 > 0.000107058 > 1 > 2_R_14_8_3_1 > 8_R_2_7_10_9 > 12_R_14_19_11_13 > 14_S_29_15_2_12 > 15_S_28_14_17_16 > 18_S_23_19_17_27 > 19_S_18_12_21_20 > 23_S_26_18_24_22 > 2_R_14_8_3_1 > 8_R_2_7_10_9 > 12_R_14_19_11_13 > 14_S_29_15_2_12 > 15_S_28_14_17_16 > 18_S_23_19_17_27 > 19_S_18_12_21_20 > 23_S_26_18_24_22 > ZINC00487537-67 $$$$ ZINC00487849 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.7998 4.8183 -1.0293 C 0 0 0 0 0 0 -3.0003 3.3385 -0.7358 C 0 0 0 0 0 0 -3.7374 2.6621 -1.4501 O 0 0 0 0 0 0 -2.2681 2.7471 0.4850 C 0 0 1 0 0 0 -2.4913 3.4126 1.3196 H 0 0 0 0 0 0 -2.7358 1.3275 0.9040 C 0 0 0 0 0 0 -1.5016 0.6244 1.5019 C 0 0 0 0 0 0 -0.4657 1.7459 1.6113 C 0 0 2 0 0 0 -0.7687 2.3177 2.4919 H 0 0 0 0 0 0 -0.7222 2.6247 0.3771 C 0 0 2 0 0 0 0.0610 3.9455 0.5788 C 0 0 0 0 0 0 1.5727 3.7414 0.8713 C 0 0 1 0 0 0 1.9613 4.7103 1.1825 H 0 0 0 0 0 0 1.8612 2.7042 2.0186 C 0 0 1 0 0 0 1.0208 1.3906 1.8359 C 0 0 1 0 0 0 1.3858 0.8664 0.9559 H 0 0 0 0 0 0 1.1783 0.4237 3.0309 C 0 0 0 0 0 0 2.6451 0.1959 3.4334 C 0 0 0 0 0 0 3.3972 1.5324 3.5999 C 0 0 1 0 0 0 4.4312 1.2926 3.8513 H 0 0 0 0 0 0 3.3832 2.3804 2.2938 C 0 0 2 0 0 0 4.1376 3.7022 2.5859 C 0 0 0 0 0 0 3.3853 4.5427 3.6342 C 0 0 0 0 0 0 2.2545 3.6800 4.2227 C 0 0 2 0 0 0 2.8123 2.3557 4.7767 C 0 0 0 0 0 0 1.3483 3.3742 3.1976 O 0 0 0 0 0 0 1.6114 4.3840 5.2504 O 0 0 0 0 0 0 4.1367 1.6305 1.1668 C 0 0 0 0 0 0 2.2442 3.4630 -0.3419 O 0 0 0 0 0 0 -0.3303 1.9356 -0.9654 C 0 0 0 0 0 0 -2.0069 4.9476 -1.7651 H 0 0 0 0 0 0 -3.7181 5.2458 -1.4313 H 0 0 0 0 0 0 -2.5330 5.3590 -0.1220 H 0 0 0 0 0 0 -3.1223 0.7445 0.0666 H 0 0 0 0 0 0 -3.5381 1.3999 1.6387 H 0 0 0 0 0 0 -1.1478 -0.1646 0.8372 H 0 0 0 0 0 0 -1.7183 0.1683 2.4686 H 0 0 0 0 0 0 -0.0725 4.6112 -0.2731 H 0 0 0 0 0 0 -0.3684 4.4738 1.4314 H 0 0 0 0 0 0 0.6207 0.8147 3.8819 H 0 0 0 0 0 0 0.7197 -0.5368 2.7958 H 0 0 0 0 0 0 2.6857 -0.3745 4.3622 H 0 0 0 0 0 0 3.1388 -0.4271 2.6879 H 0 0 0 0 0 0 4.2698 4.2851 1.6740 H 0 0 0 0 0 0 5.1430 3.4813 2.9461 H 0 0 0 0 0 0 2.9597 5.4436 3.1921 H 0 0 0 0 0 0 4.0597 4.8542 4.4333 H 0 0 0 0 0 0 2.0237 1.8263 5.3112 H 0 0 0 0 0 0 3.5861 2.5841 5.5106 H 0 0 0 0 0 0 1.1529 5.1058 4.8514 H 0 0 0 0 0 0 3.5953 0.7618 0.7977 H 0 0 0 0 0 0 4.3324 2.2696 0.3076 H 0 0 0 0 0 0 5.1087 1.2804 1.5139 H 0 0 0 0 0 0 2.0663 4.1579 -0.9556 H 0 0 0 0 0 0 -0.9508 1.0668 -1.1849 H 0 0 0 0 0 0 0.6992 1.5854 -0.9856 H 0 0 0 0 0 0 -0.4400 2.6183 -1.8079 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 10 1 0 0 0 4 6 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 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 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 29 1 0 0 0 14 21 1 0 0 0 14 26 1 0 0 0 14 15 1 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 1 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 19 21 1 0 0 0 21 22 1 0 0 0 21 28 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 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC00487849 > 4_S_2_10_6_5 > 8_S_10_15_7_9 > 10_S_4_8_11_30 > 12_S_29_14_11_13 > 14_R_26_12_21_15 > 15_S_14_8_17_16 > 19_R_21_25_18_20 > 21_S_14_19_22_28 > 24_R_26_27_25_23 > 79.9502 > 9.51355e-05 > 1 > 4_S_2_10_6_5 > 8_S_10_15_7_9 > 10_S_4_8_11_30 > 12_S_29_14_11_13 > 14_R_26_12_21_15 > 15_S_14_8_17_16 > 19_R_21_25_18_20 > 21_S_14_19_22_28 > 24_R_26_27_25_23 > 4_S_2_10_6_5 > 8_S_10_15_7_9 > 10_S_4_8_11_30 > 12_S_29_14_11_13 > 14_R_26_12_21_15 > 15_S_14_8_17_16 > 19_R_21_25_18_20 > 21_S_14_19_22_28 > 24_R_26_27_25_23 > ZINC00487849-68 $$$$ ZINC00492451 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0911 1.7164 0.1503 C 0 0 0 0 0 0 0.4211 0.2323 -0.0603 C 0 0 0 0 0 0 0.9371 -0.4001 1.1574 N 0 0 0 0 0 0 2.3453 -0.7920 1.0650 C 0 0 0 0 0 0 3.2900 0.3540 1.4484 C 0 0 0 0 0 0 0.1778 -0.6254 2.2679 C 0 0 0 0 0 0 -1.2367 -0.5949 2.2072 C 0 0 0 0 0 0 -2.0218 -0.8297 3.3518 C 0 0 0 0 0 0 -1.4126 -1.0994 4.5950 C 0 0 0 0 0 0 -0.0064 -1.1319 4.6692 C 0 0 0 0 0 0 0.7759 -0.8993 3.5219 C 0 0 0 0 0 0 -2.2468 -1.3602 5.8479 C 0 0 1 0 0 0 -1.5644 -1.6546 6.6470 H 0 0 0 0 0 0 -2.9668 -0.0753 6.3334 C 0 0 0 0 0 0 -4.3670 0.1203 5.7342 C 0 0 0 0 0 0 -4.8500 1.2420 5.6293 O 0 0 0 0 0 0 -5.0611 -0.9730 5.3835 N 0 0 0 0 0 0 -4.5498 -2.2753 5.4292 C 0 0 0 0 0 0 -3.2363 -2.5070 5.6548 C 0 0 0 0 0 0 -2.7300 -3.8989 5.7390 C 0 0 0 0 0 0 -1.5584 -4.1812 5.9859 O 0 0 0 0 0 0 -3.7379 -5.0417 5.5627 C 0 0 0 0 0 0 -4.9434 -4.6776 4.6597 C 0 0 0 0 0 0 -5.5843 -3.3608 5.1610 C 0 0 0 0 0 0 -4.5020 -4.5258 3.1857 C 0 0 0 0 0 0 -5.9845 -5.8099 4.7350 C 0 0 0 0 0 0 0.9719 2.2735 0.4694 H 0 0 0 0 0 0 -0.2680 2.1670 -0.7748 H 0 0 0 0 0 0 -0.6807 1.8580 0.9064 H 0 0 0 0 0 0 -0.4542 -0.3079 -0.4212 H 0 0 0 0 0 0 1.1511 0.1574 -0.8672 H 0 0 0 0 0 0 2.5358 -1.6630 1.6931 H 0 0 0 0 0 0 2.5744 -1.1290 0.0531 H 0 0 0 0 0 0 3.0952 0.7149 2.4581 H 0 0 0 0 0 0 4.3292 0.0281 1.4065 H 0 0 0 0 0 0 3.1819 1.1982 0.7678 H 0 0 0 0 0 0 -1.7501 -0.3951 1.2807 H 0 0 0 0 0 0 -3.0966 -0.7992 3.2603 H 0 0 0 0 0 0 0.4860 -1.3417 5.6074 H 0 0 0 0 0 0 1.8480 -0.9263 3.6339 H 0 0 0 0 0 0 -3.1116 -0.1376 7.4121 H 0 0 0 0 0 0 -2.3524 0.8092 6.1607 H 0 0 0 0 0 0 -6.0119 -0.8366 5.0757 H 0 0 0 0 0 0 -3.2129 -5.9100 5.1634 H 0 0 0 0 0 0 -4.0860 -5.3205 6.5572 H 0 0 0 0 0 0 -6.3395 -3.0071 4.4567 H 0 0 0 0 0 0 -6.1046 -3.5436 6.1029 H 0 0 0 0 0 0 -4.0379 -5.4410 2.8154 H 0 0 0 0 0 0 -5.3511 -4.3091 2.5363 H 0 0 0 0 0 0 -3.7794 -3.7211 3.0448 H 0 0 0 0 0 0 -6.3332 -5.9690 5.7563 H 0 0 0 0 0 0 -6.8599 -5.5899 4.1224 H 0 0 0 0 0 0 -5.5698 -6.7557 4.3834 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 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 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 1 0 0 0 12 19 1 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 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 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 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 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 M END > ZINC00492451 > 12_R_19_9_14_13 > 11.7687 > 6.19764e-05 > 1 > 12_R_19_9_14_13 > 12_R_19_9_14_13 > ZINC00492451-69 $$$$ ZINC00517586 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.3026 0.3353 1.9466 C 0 0 0 0 0 0 -0.2796 0.2260 3.3633 C 0 0 1 0 0 0 0.5670 0.0633 4.0331 H 0 0 0 0 0 0 -1.0325 1.4718 3.8816 C 0 0 1 0 0 0 -0.3029 2.2745 3.9984 H 0 0 0 0 0 0 -2.2010 1.9943 2.9783 C 0 0 1 0 0 0 -2.6733 1.1218 2.5283 H 0 0 0 0 0 0 -3.2835 2.6492 3.7477 N 0 0 0 0 0 0 -3.2175 2.9690 5.0597 C 0 0 0 0 0 0 -3.9394 3.7982 5.6040 O 0 0 0 0 0 0 -2.3648 2.2402 5.7857 N 0 0 0 0 0 0 -1.5367 1.1367 5.2987 C 0 0 1 0 0 0 -0.6730 1.0735 5.9622 H 0 0 0 0 0 0 -2.2025 -0.1878 5.3683 N 0 0 0 0 0 0 -2.0032 -1.1972 4.4762 C 0 0 0 0 0 0 -2.5800 -2.2783 4.5267 O 0 0 0 0 0 0 -1.1258 -0.9538 3.4926 N 0 0 0 0 0 0 -3.1013 -0.3964 6.5113 C 0 0 0 0 0 0 -4.4248 3.1196 2.9559 C 0 0 0 0 0 0 -1.6883 2.9379 1.8804 C 0 0 0 0 0 0 -1.0769 4.1569 2.2476 C 0 0 0 0 0 0 -0.6052 5.0518 1.2717 C 0 0 0 0 0 0 -0.7464 4.7446 -0.1009 C 0 0 0 0 0 0 -1.3739 3.5382 -0.4657 C 0 0 0 0 0 0 -1.8595 2.6286 0.5078 C 0 0 0 0 0 0 -2.5012 1.4499 0.1855 O 0 0 0 0 0 0 -2.7377 1.1564 -1.1835 C 0 0 0 0 0 0 -0.3127 5.5566 -1.1263 O 0 0 0 0 0 0 0.2930 6.7961 -0.7894 C 0 0 0 0 0 0 0.8638 1.2620 1.8203 H 0 0 0 0 0 0 0.9842 -0.4897 1.7374 H 0 0 0 0 0 0 -0.4746 0.3093 1.1850 H 0 0 0 0 0 0 -2.3502 2.4565 6.7698 H 0 0 0 0 0 0 -1.0149 -1.7014 2.8256 H 0 0 0 0 0 0 -3.1554 -1.4442 6.8130 H 0 0 0 0 0 0 -2.7730 0.1605 7.3886 H 0 0 0 0 0 0 -4.1105 -0.0730 6.2546 H 0 0 0 0 0 0 -4.5105 2.5857 2.0090 H 0 0 0 0 0 0 -5.3630 2.9775 3.4950 H 0 0 0 0 0 0 -4.3187 4.1830 2.7383 H 0 0 0 0 0 0 -0.9718 4.4170 3.2905 H 0 0 0 0 0 0 -0.1429 5.9688 1.6034 H 0 0 0 0 0 0 -1.4751 3.3386 -1.5207 H 0 0 0 0 0 0 -3.2764 0.2120 -1.2599 H 0 0 0 0 0 0 -1.8028 1.0471 -1.7348 H 0 0 0 0 0 0 -3.3513 1.9243 -1.6566 H 0 0 0 0 0 0 0.5682 7.3221 -1.7035 H 0 0 0 0 0 0 -0.3931 7.4374 -0.2344 H 0 0 0 0 0 0 1.2035 6.6496 -0.2069 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 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 19 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 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 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 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 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 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00517586 > 2_S_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_20_4_7 > 12_S_14_11_4_13 > 43.6155 > 9.16864e-05 > 1 > 2_S_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_20_4_7 > 12_S_14_11_4_13 > 2_S_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_20_4_7 > 12_S_14_11_4_13 > ZINC00517586-70 $$$$ ZINC00517803 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.7669 3.7344 -5.4846 C 0 0 0 0 0 0 1.1896 3.6530 -4.0269 C 0 0 0 0 0 0 1.8785 4.5298 -3.5083 O 0 0 0 0 0 0 0.7228 2.5505 -3.4177 O 0 0 0 0 0 0 1.0330 2.2988 -2.0534 C 0 0 2 0 0 0 2.0127 2.7131 -1.8076 H 0 0 0 0 0 0 1.0924 0.7810 -1.8436 C 0 0 0 0 0 0 1.3754 0.4592 -0.3674 C 0 0 0 0 0 0 0.3473 1.0674 0.6322 C 0 0 1 0 0 0 0.7743 0.8061 2.1297 C 0 0 1 0 0 0 0.4365 -0.2027 2.3724 H 0 0 0 0 0 0 2.2914 0.7933 2.4399 C 0 0 0 0 0 0 2.5511 0.2835 3.8664 C 0 0 0 0 0 0 1.8633 1.1152 4.9761 C 0 0 1 0 0 0 0.3844 1.4652 4.6065 C 0 0 1 0 0 0 0.1233 2.3593 5.1754 H 0 0 0 0 0 0 0.0717 1.7706 3.1171 C 0 0 1 0 0 0 -1.0033 1.6333 2.9984 H 0 0 0 0 0 0 0.3335 3.2468 2.7573 C 0 0 0 0 0 0 0.1923 3.5157 1.2773 C 0 0 0 0 0 0 0.1790 2.5657 0.3256 C 0 0 0 0 0 0 -0.0269 2.9348 -1.1394 C 0 0 0 0 0 0 -0.5077 0.3684 5.2216 C 0 0 0 0 0 0 0.2715 -0.1473 6.3981 C 0 0 2 0 0 0 -0.1870 -0.1912 7.3845 H 0 0 0 0 0 0 1.7120 0.2504 6.2303 C 0 0 1 0 0 0 1.2883 -1.1127 6.1338 O 0 0 0 0 0 0 2.2683 0.6609 7.4565 O 0 0 0 0 0 0 2.7022 2.3799 5.2743 C 0 0 0 0 0 0 -1.0203 0.3720 0.4136 C 0 0 0 0 0 0 -0.3198 3.7555 -5.5604 H 0 0 0 0 0 0 1.1662 4.6383 -5.9439 H 0 0 0 0 0 0 1.1403 2.8704 -6.0333 H 0 0 0 0 0 0 1.8817 0.3585 -2.4661 H 0 0 0 0 0 0 0.1660 0.3123 -2.1743 H 0 0 0 0 0 0 1.4481 -0.6201 -0.2287 H 0 0 0 0 0 0 2.3675 0.8647 -0.1719 H 0 0 0 0 0 0 2.8200 0.1069 1.7808 H 0 0 0 0 0 0 2.7332 1.7774 2.2845 H 0 0 0 0 0 0 2.2007 -0.7487 3.9039 H 0 0 0 0 0 0 3.6238 0.2258 4.0530 H 0 0 0 0 0 0 1.3288 3.5705 3.0470 H 0 0 0 0 0 0 -0.3692 3.8849 3.2940 H 0 0 0 0 0 0 0.0884 4.5546 0.9988 H 0 0 0 0 0 0 -0.0107 4.0188 -1.2581 H 0 0 0 0 0 0 -1.0220 2.6114 -1.4438 H 0 0 0 0 0 0 -1.4738 0.7603 5.5399 H 0 0 0 0 0 0 -0.6815 -0.4539 4.5272 H 0 0 0 0 0 0 3.1448 0.3127 7.4922 H 0 0 0 0 0 0 2.8894 2.9752 4.3845 H 0 0 0 0 0 0 2.2152 3.0212 6.0097 H 0 0 0 0 0 0 3.6806 2.1148 5.6752 H 0 0 0 0 0 0 -0.9540 -0.7023 0.5878 H 0 0 0 0 0 0 -1.7841 0.7625 1.0851 H 0 0 0 0 0 0 -1.4076 0.5028 -0.5952 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 5 6 1 0 0 0 5 22 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 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 17 1 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 26 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 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 2 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 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 27 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 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 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00517803 > 5_R_4_22_7_6 > 9_S_21_10_8_30 > 10_S_9_17_12_11 > 14_S_26_15_13_29 > 15_R_14_17_23_16 > 17_S_15_10_19_18 > 24_R_27_26_23_25 > 26_S_27_28_24_14 > 34.987 > 5.10689e-05 > 1 > 5_R_4_22_7_6 > 9_S_21_10_8_30 > 10_S_9_17_12_11 > 14_S_26_15_13_29 > 15_R_14_17_23_16 > 17_S_15_10_19_18 > 24_R_27_26_23_25 > 26_S_27_28_24_14 > 5_R_4_22_7_6 > 9_S_21_10_8_30 > 10_S_9_17_12_11 > 14_S_26_15_13_29 > 15_R_14_17_23_16 > 17_S_15_10_19_18 > 24_R_27_26_23_25 > 26_S_27_28_24_14 > ZINC00517803-71 $$$$ ZINC00518064 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4216 4.6663 -8.4759 C 0 0 0 0 0 0 2.6211 5.1341 -7.0444 C 0 0 0 0 0 0 1.8665 4.8345 -5.9625 C 0 0 0 0 0 0 0.6238 3.9465 -5.9856 C 0 0 0 0 0 0 2.2645 5.4005 -4.6438 C 0 0 0 0 0 0 3.2214 6.1569 -4.4877 O 0 0 0 0 0 0 1.4420 4.9926 -3.6385 O 0 0 0 0 0 0 1.6672 5.2351 -2.2375 C 0 0 1 0 0 0 0.7533 4.2020 -1.5370 C 0 0 2 0 0 0 -0.1612 4.0687 -2.1180 H 0 0 0 0 0 0 0.3453 4.5192 -0.0743 C 0 0 0 0 0 0 -0.9354 3.7910 0.3820 C 0 0 0 0 0 0 -1.0883 2.2978 0.0777 C 0 0 0 0 0 0 -0.0871 1.4889 -0.3617 C 0 0 0 0 0 0 1.3824 1.8614 -0.5244 C 0 0 2 0 0 0 1.7728 2.1817 0.4421 H 0 0 0 0 0 0 1.6237 2.9254 -1.6162 C 0 0 2 0 0 0 1.5113 2.4783 -2.6053 H 0 0 0 0 0 0 2.9451 3.4304 -1.5031 O 0 0 0 0 0 0 3.0419 4.7281 -1.7761 C 0 0 0 0 0 0 4.0424 5.4267 -1.6343 O 0 0 0 0 0 0 2.0062 0.5203 -0.8667 C 0 0 0 0 0 0 1.1190 -0.4714 -0.9754 C 0 0 0 0 0 0 -0.2097 0.0538 -0.7147 C 0 0 0 0 0 0 -1.2401 -0.6069 -0.8246 O 0 0 0 0 0 0 3.5076 0.3763 -1.0205 C 0 0 0 0 0 0 -2.5272 1.8432 0.2973 C 0 0 0 0 0 0 1.3957 6.7198 -1.8997 C 0 0 0 0 0 0 1.6795 3.8790 -8.5844 H 0 0 0 0 0 0 2.1227 5.5069 -9.1024 H 0 0 0 0 0 0 3.3634 4.2782 -8.8644 H 0 0 0 0 0 0 3.4751 5.7875 -6.9198 H 0 0 0 0 0 0 -0.2241 4.4683 -5.5402 H 0 0 0 0 0 0 0.3176 3.6558 -6.9868 H 0 0 0 0 0 0 0.8022 3.0353 -5.4140 H 0 0 0 0 0 0 1.1699 4.3354 0.6151 H 0 0 0 0 0 0 0.1268 5.5796 0.0376 H 0 0 0 0 0 0 -1.0710 3.9396 1.4543 H 0 0 0 0 0 0 -1.7790 4.2940 -0.0941 H 0 0 0 0 0 0 1.3146 -1.5092 -1.1995 H 0 0 0 0 0 0 3.7881 -0.6656 -1.1783 H 0 0 0 0 0 0 3.8672 0.9537 -1.8725 H 0 0 0 0 0 0 4.0171 0.7346 -0.1254 H 0 0 0 0 0 0 -2.6044 0.8036 0.6110 H 0 0 0 0 0 0 -3.0012 2.4287 1.0857 H 0 0 0 0 0 0 -3.1093 1.9746 -0.6152 H 0 0 0 0 0 0 1.9879 7.3868 -2.5262 H 0 0 0 0 0 0 0.3465 6.9738 -2.0473 H 0 0 0 0 0 0 1.6639 6.9545 -0.8694 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 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 33 1 0 0 0 4 34 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 20 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 17 1 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 12 39 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 24 1 0 0 0 14 15 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 19 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 26 41 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 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 > ZINC00518064 > 8_S_7_20_9_28 > 9_R_8_17_11_10 > 15_R_17_14_22_16 > 17_S_19_9_15_18 > 38.1648 > 8.69201e-05 > 1 > 8_S_7_20_9_28 > 9_R_8_17_11_10 > 15_R_17_14_22_16 > 17_S_19_9_15_18 > 8_S_7_20_9_28 > 9_R_8_17_11_10 > 15_R_17_14_22_16 > 17_S_19_9_15_18 > ZINC00518064-72 $$$$ ZINC00518125 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.0643 5.5989 -3.3874 C 0 0 0 0 0 0 6.4148 5.1623 -2.7824 C 0 0 1 0 0 0 7.3295 4.7153 -3.9661 C 0 0 0 0 0 0 7.8636 5.8750 -4.8171 C 0 0 0 0 0 0 8.5792 6.8894 -3.9361 C 0 0 0 0 0 0 9.5589 7.4867 -4.3740 O 0 0 0 0 0 0 8.0379 7.1299 -2.5944 C 0 0 0 0 0 0 7.0426 6.3797 -2.0735 C 0 0 0 0 0 0 6.4724 6.7178 -0.7074 C 0 0 0 0 0 0 6.5756 5.5282 0.2494 C 0 0 0 0 0 0 5.9051 4.2567 -0.2978 C 0 0 2 0 0 0 6.4009 3.4509 0.2478 H 0 0 0 0 0 0 6.2815 3.9535 -1.7782 C 0 0 1 0 0 0 7.3123 3.6088 -1.6784 H 0 0 0 0 0 0 5.5251 2.7069 -2.2971 C 0 0 0 0 0 0 4.0155 2.7271 -2.0083 C 0 0 0 0 0 0 3.6719 2.8530 -0.5070 C 0 0 1 0 0 0 4.4246 4.0546 0.1413 C 0 0 2 0 0 0 4.4951 3.8133 1.2046 H 0 0 0 0 0 0 3.4450 5.2500 0.1482 C 0 0 0 0 0 0 2.1084 4.5793 -0.0012 C 0 0 0 0 0 0 2.2177 3.2956 -0.3615 C 0 0 0 0 0 0 1.0575 2.3912 -0.5734 C 0 0 0 0 0 0 1.1744 1.2752 -1.0811 O 0 0 0 0 0 0 -0.3392 2.8971 -0.1655 C 0 0 0 0 0 0 -1.3422 1.8969 -0.2794 O 0 0 0 0 0 0 3.9859 1.5445 0.2561 C 0 0 0 0 0 0 5.1690 6.5046 -3.9848 H 0 0 0 0 0 0 4.6502 4.8358 -4.0458 H 0 0 0 0 0 0 4.3205 5.8116 -2.6291 H 0 0 0 0 0 0 6.8094 4.0162 -4.6203 H 0 0 0 0 0 0 8.1957 4.1684 -3.5901 H 0 0 0 0 0 0 7.0532 6.3778 -5.3435 H 0 0 0 0 0 0 8.5569 5.5054 -5.5727 H 0 0 0 0 0 0 8.4482 7.9647 -2.0469 H 0 0 0 0 0 0 5.4418 7.0427 -0.8265 H 0 0 0 0 0 0 7.0018 7.5694 -0.2783 H 0 0 0 0 0 0 6.1653 5.7880 1.2259 H 0 0 0 0 0 0 7.6335 5.3212 0.4189 H 0 0 0 0 0 0 5.6873 2.5622 -3.3636 H 0 0 0 0 0 0 5.9511 1.8198 -1.8278 H 0 0 0 0 0 0 3.5627 1.8202 -2.4124 H 0 0 0 0 0 0 3.5489 3.5426 -2.5570 H 0 0 0 0 0 0 3.5044 5.8184 1.0770 H 0 0 0 0 0 0 3.5748 5.9363 -0.6798 H 0 0 0 0 0 0 1.1886 5.1238 0.1519 H 0 0 0 0 0 0 -0.6041 3.7440 -0.7988 H 0 0 0 0 0 0 -0.3008 3.2501 0.8652 H 0 0 0 0 0 0 -2.1788 2.2593 -0.0363 H 0 0 0 0 0 0 3.5287 0.6759 -0.2184 H 0 0 0 0 0 0 5.0578 1.3539 0.2999 H 0 0 0 0 0 0 3.6219 1.5832 1.2831 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 8 1 0 0 0 2 13 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 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 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 9 37 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 11 18 1 0 0 0 11 13 1 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 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 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 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 2 0 0 0 21 46 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 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC00518125 > 2_S_8_13_3_1 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_22_18_16_27 > 18_R_17_11_20_19 > 64.564 > 0.000137345 > 1 > 2_S_8_13_3_1 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_22_18_16_27 > 18_R_17_11_20_19 > 2_S_8_13_3_1 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_22_18_16_27 > 18_R_17_11_20_19 > ZINC00518125-73 $$$$ ZINC00519062 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.0065 2.8556 -5.4675 C 0 0 0 0 0 0 -1.3664 2.2924 -4.2151 C 0 0 0 0 0 0 -1.1387 3.1229 -3.1029 C 0 0 0 0 0 0 -0.5430 2.5945 -1.9450 C 0 0 0 0 0 0 -0.1595 1.2359 -1.8850 C 0 0 0 0 0 0 -0.3963 0.3884 -2.9971 C 0 0 0 0 0 0 -0.9969 0.9338 -4.1606 C 0 0 0 0 0 0 -0.0180 -0.9346 -2.8911 O 0 0 0 0 0 0 -0.2908 -1.8080 -3.9769 C 0 0 0 0 0 0 0.4718 0.6938 -0.5960 C 0 0 1 0 0 0 0.6407 -0.3790 -0.6840 H 0 0 0 0 0 0 1.8604 1.3488 -0.3113 C 0 0 2 0 0 0 1.7914 2.4132 -0.5455 H 0 0 0 0 0 0 3.0652 0.7740 -1.0954 C 0 0 2 0 0 0 3.0944 -0.3078 -0.9547 H 0 0 0 0 0 0 4.3160 1.3014 -0.5487 N 0 0 0 0 0 0 4.5429 1.8175 0.6680 C 0 0 0 0 0 0 5.6615 2.2317 0.9536 O 0 0 0 0 0 0 3.4784 1.8630 1.5127 N 0 0 0 0 0 0 2.1725 1.2557 1.1890 C 0 0 1 0 0 0 2.2445 0.2022 1.4680 H 0 0 0 0 0 0 1.0424 1.8189 1.9244 N 0 0 0 0 0 0 -0.2427 1.5631 1.6590 C 0 0 0 0 0 0 -1.1205 1.9229 2.4367 O 0 0 0 0 0 0 -0.4726 0.8345 0.5401 N 0 0 0 0 0 0 -1.7969 0.2370 0.3385 C 0 0 0 0 0 0 3.6215 2.4241 2.8635 C 0 0 0 0 0 0 3.0413 1.0682 -2.6045 C 0 0 0 0 0 0 -1.2401 3.1105 -6.1998 H 0 0 0 0 0 0 -2.6840 2.1286 -5.9162 H 0 0 0 0 0 0 -2.5808 3.7554 -5.2449 H 0 0 0 0 0 0 -1.4225 4.1653 -3.1292 H 0 0 0 0 0 0 -0.3857 3.2403 -1.0936 H 0 0 0 0 0 0 -1.1867 0.3249 -5.0306 H 0 0 0 0 0 0 -1.3598 -1.8608 -4.1880 H 0 0 0 0 0 0 0.2432 -1.5025 -4.8777 H 0 0 0 0 0 0 0.0438 -2.8133 -3.7216 H 0 0 0 0 0 0 5.1282 1.2910 -1.1456 H 0 0 0 0 0 0 1.2212 2.3516 2.7606 H 0 0 0 0 0 0 -2.1692 -0.2189 1.2575 H 0 0 0 0 0 0 -2.5101 1.0023 0.0297 H 0 0 0 0 0 0 -1.7806 -0.5400 -0.4263 H 0 0 0 0 0 0 4.6618 2.5069 3.1836 H 0 0 0 0 0 0 3.1896 3.4243 2.9013 H 0 0 0 0 0 0 3.1228 1.7988 3.6043 H 0 0 0 0 0 0 2.8917 2.1298 -2.8057 H 0 0 0 0 0 0 3.9721 0.7655 -3.0852 H 0 0 0 0 0 0 2.2481 0.5199 -3.1071 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 10 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 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 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 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 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 28 48 1 0 0 0 M END > ZINC00519062 > 10_R_25_5_12_11 > 12_S_20_10_14_13 > 14_R_16_12_28_15 > 20_R_19_22_12_21 > 37.3157 > 0.000105487 > 1 > 10_R_25_5_12_11 > 12_S_20_10_14_13 > 14_R_16_12_28_15 > 20_R_19_22_12_21 > 10_R_25_5_12_11 > 12_S_20_10_14_13 > 14_R_16_12_28_15 > 20_R_19_22_12_21 > ZINC00519062-74 $$$$ ZINC00521078 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.3837 3.3483 0.5332 C 0 0 0 0 0 0 1.4750 1.8465 0.2811 C 0 0 0 0 0 0 0.3703 1.0964 0.4659 C 0 0 0 0 0 0 0.3429 -0.3555 0.1942 C 0 0 0 0 0 0 -0.6613 -1.0365 0.3854 O 0 0 0 0 0 0 1.5060 -0.8937 -0.2861 O 0 0 0 0 0 0 2.6485 -0.1435 -0.4698 C 0 0 0 0 0 0 2.6944 1.1831 -0.1909 C 0 0 0 0 0 0 3.9434 1.9217 -0.3837 C 0 0 0 0 0 0 4.6115 1.9257 -1.4156 O 0 0 0 0 0 0 4.3217 2.5810 0.7211 N 0 0 0 0 0 0 5.5565 3.3441 0.8858 C 0 0 1 0 0 0 6.2068 3.1887 0.0236 H 0 0 0 0 0 0 5.1960 4.8399 0.9114 C 0 0 0 0 0 0 6.3016 2.8778 2.1695 C 0 0 2 0 0 0 5.7020 3.2622 2.9962 H 0 0 0 0 0 0 7.7379 3.4462 2.3183 C 0 0 1 0 0 0 7.7713 4.4931 2.0198 H 0 0 0 0 0 0 8.1334 3.3983 3.8156 C 0 0 0 0 0 0 7.5623 2.1574 4.5401 C 0 0 0 0 0 0 7.3660 0.9801 3.5657 C 0 0 1 0 0 0 6.9727 0.1209 4.1111 H 0 0 0 0 0 0 6.4219 1.3320 2.3665 C 0 0 2 0 0 0 5.4377 0.8805 2.4934 H 0 0 0 0 0 0 7.1620 0.7227 1.1674 C 0 0 0 0 0 0 8.5964 1.1218 1.4926 C 0 0 2 0 0 0 9.3111 0.6347 0.8280 H 0 0 0 0 0 0 8.7153 0.5968 2.9231 C 0 0 0 0 0 0 8.7486 2.6674 1.4183 C 0 0 0 0 0 0 3.7978 -1.0097 -0.9642 C 0 0 0 0 0 0 1.8069 3.6045 1.5046 H 0 0 0 0 0 0 1.9152 3.9104 -0.2360 H 0 0 0 0 0 0 0.3484 3.6919 0.5207 H 0 0 0 0 0 0 -0.5533 1.5420 0.8044 H 0 0 0 0 0 0 3.7189 2.5026 1.5240 H 0 0 0 0 0 0 4.5805 5.0928 1.7750 H 0 0 0 0 0 0 6.0837 5.4706 0.9394 H 0 0 0 0 0 0 4.6411 5.1201 0.0150 H 0 0 0 0 0 0 9.2192 3.4266 3.9138 H 0 0 0 0 0 0 7.7718 4.2936 4.3230 H 0 0 0 0 0 0 6.6022 2.4037 4.9951 H 0 0 0 0 0 0 8.2159 1.8719 5.3653 H 0 0 0 0 0 0 6.8302 1.0759 0.1923 H 0 0 0 0 0 0 7.0543 -0.3632 1.1592 H 0 0 0 0 0 0 8.8244 -0.4888 2.9100 H 0 0 0 0 0 0 9.5852 0.9950 3.4471 H 0 0 0 0 0 0 8.6080 2.9755 0.3815 H 0 0 0 0 0 0 9.7711 2.9528 1.6673 H 0 0 0 0 0 0 3.5074 -2.0601 -0.9986 H 0 0 0 0 0 0 4.0957 -0.7099 -1.9696 H 0 0 0 0 0 0 4.6634 -0.9205 -0.3069 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 8 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 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 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 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 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 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 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 29 1 0 0 0 28 45 1 0 0 0 28 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 30 51 1 0 0 0 M END > ZINC00521078 > 12_S_11_15_14_13 > 15_R_12_23_17_16 > 17_S_15_29_19_18 > 21_R_23_28_20_22 > 23_S_15_21_25_24 > 26_R_25_29_28_27 > 72.8889 > 9.72753e-05 > 1 > 12_S_11_15_14_13 > 15_R_12_23_17_16 > 17_S_15_29_19_18 > 21_R_23_28_20_22 > 23_S_15_21_25_24 > 26_R_25_29_28_27 > 12_S_11_15_14_13 > 15_R_12_23_17_16 > 17_S_15_29_19_18 > 21_R_23_28_20_22 > 23_S_15_21_25_24 > 26_R_25_29_28_27 > ZINC00521078-75 $$$$ ZINC00522903 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.8498 0.3602 -3.4037 C 0 0 0 0 0 0 4.3152 -0.1892 -2.0356 C 0 0 0 0 0 0 3.1835 -0.9871 -1.3605 C 0 0 0 0 0 0 2.0877 -0.1012 -0.7845 C 0 0 0 0 0 0 2.2079 1.2066 -0.4460 C 0 0 0 0 0 0 3.5585 1.8349 -0.6400 C 0 0 0 0 0 0 3.8098 3.0236 -0.4535 O 0 0 0 0 0 0 4.7300 0.9503 -1.0831 C 0 0 0 0 0 0 1.0181 2.0388 0.1192 C 0 0 0 0 0 0 1.3916 2.6031 1.5313 C 0 0 0 0 0 0 0.4773 3.7205 2.0777 C 0 0 0 0 0 0 0.3323 4.8462 1.0409 C 0 0 0 0 0 0 -0.2215 4.3235 -0.2947 C 0 0 0 0 0 0 0.6972 3.2188 -0.8569 C 0 0 0 0 0 0 -0.5512 5.7957 1.5364 O 0 0 0 0 0 0 0.2346 6.9054 1.9113 C 0 0 0 0 0 0 1.3668 6.8266 0.9006 C 0 0 0 0 0 0 1.5739 5.4346 0.8317 O 0 0 0 0 0 0 -0.2103 1.1036 0.2274 C 0 0 0 0 0 0 -0.1935 -0.1945 -0.1531 C 0 0 0 0 0 0 0.9172 -0.7992 -0.6665 O 0 0 0 0 0 0 -1.2579 -1.0740 -0.0822 N 0 0 0 0 0 0 -1.4362 1.6148 0.7585 C 0 0 0 0 0 0 -2.4667 1.9465 1.1747 N 0 0 0 0 0 0 5.5237 -1.1141 -2.2729 C 0 0 0 0 0 0 4.6331 0.9517 -3.8796 H 0 0 0 0 0 0 3.5935 -0.4488 -4.0890 H 0 0 0 0 0 0 2.9691 0.9980 -3.3217 H 0 0 0 0 0 0 3.5793 -1.5788 -0.5337 H 0 0 0 0 0 0 2.7441 -1.6990 -2.0612 H 0 0 0 0 0 0 5.4851 1.5805 -1.5539 H 0 0 0 0 0 0 5.1865 0.5402 -0.1822 H 0 0 0 0 0 0 1.4346 1.7878 2.2542 H 0 0 0 0 0 0 2.3939 3.0263 1.5321 H 0 0 0 0 0 0 0.9061 4.1419 2.9872 H 0 0 0 0 0 0 -0.5101 3.3571 2.3513 H 0 0 0 0 0 0 -0.2788 5.1562 -0.9960 H 0 0 0 0 0 0 -1.2434 3.9815 -0.1486 H 0 0 0 0 0 0 1.6055 3.7274 -1.1725 H 0 0 0 0 0 0 0.2657 2.8269 -1.7786 H 0 0 0 0 0 0 0.6079 6.7670 2.9270 H 0 0 0 0 0 0 -0.3219 7.8414 1.8629 H 0 0 0 0 0 0 2.2629 7.3626 1.2132 H 0 0 0 0 0 0 1.0500 7.2021 -0.0735 H 0 0 0 0 0 0 -2.1724 -0.8131 0.2667 H 0 0 0 0 0 0 -1.1663 -2.0315 -0.3931 H 0 0 0 0 0 0 5.9020 -1.5301 -1.3382 H 0 0 0 0 0 0 5.2635 -1.9525 -2.9205 H 0 0 0 0 0 0 6.3476 -0.5786 -2.7466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 19 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 18 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 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 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 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC00522903 > 65.8385 > 0.000126022 > 1 > ZINC00522903-76 $$$$ ZINC00523764 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.6674 4.0032 0.5888 C 0 0 0 0 0 0 0.3822 3.4762 -0.0606 C 0 0 1 0 0 0 0.6725 2.8325 -0.8912 H 0 0 0 0 0 0 -0.4462 2.6332 0.9230 C 0 0 0 0 0 0 -1.7570 2.1894 0.2597 C 0 0 0 0 0 0 -2.5097 3.3948 -0.3288 C 0 0 0 0 0 0 -1.6811 4.1220 -1.2885 N 0 0 0 0 0 0 -0.4827 4.6249 -0.6176 C 0 0 0 0 0 0 -2.1497 4.5239 -2.5363 C 0 0 0 0 0 0 -3.3736 5.0235 -2.7161 N 0 0 0 0 0 0 -3.4144 5.2528 -4.0837 C 0 0 0 0 0 0 -2.2552 4.8738 -4.6721 C 0 0 0 0 0 0 -1.4140 4.3866 -3.6722 N 0 0 0 0 0 0 -0.0853 3.8066 -3.8465 C 0 0 0 0 0 0 -0.1674 2.3033 -4.1626 C 0 0 0 0 0 0 1.1967 1.6480 -4.4566 C 0 0 0 0 0 0 2.1130 1.6150 -3.2217 C 0 0 0 0 0 0 1.0058 0.2302 -5.0156 C 0 0 0 0 0 0 -2.0464 4.9735 -6.1168 C 0 0 0 0 0 0 -1.0116 4.6235 -6.6783 O 0 0 0 0 0 0 -3.1014 5.4843 -6.7785 N 0 0 0 0 0 0 -3.0067 5.5748 -7.7755 H 0 0 0 0 0 0 -4.2862 5.8882 -6.2512 C 0 0 0 0 0 0 -5.1589 6.3342 -6.9935 O 0 0 0 0 0 0 -4.4558 5.7761 -4.8970 N 0 0 0 0 0 0 -5.7153 6.1905 -4.2774 C 0 0 0 0 0 0 2.2853 3.1840 0.9574 H 0 0 0 0 0 0 2.2648 4.5684 -0.1272 H 0 0 0 0 0 0 1.4471 4.6600 1.4309 H 0 0 0 0 0 0 0.1204 1.7622 1.2538 H 0 0 0 0 0 0 -0.6722 3.2191 1.8149 H 0 0 0 0 0 0 -1.5439 1.4720 -0.5341 H 0 0 0 0 0 0 -2.3876 1.6721 0.9835 H 0 0 0 0 0 0 -3.4213 3.0514 -0.8209 H 0 0 0 0 0 0 -2.8278 4.0740 0.4636 H 0 0 0 0 0 0 -0.7905 5.2850 0.1951 H 0 0 0 0 0 0 0.0932 5.2547 -1.2956 H 0 0 0 0 0 0 0.4364 4.3398 -4.6401 H 0 0 0 0 0 0 0.5086 3.9728 -2.9550 H 0 0 0 0 0 0 -0.6591 1.7837 -3.3384 H 0 0 0 0 0 0 -0.8146 2.1713 -5.0309 H 0 0 0 0 0 0 1.6940 2.2356 -5.2304 H 0 0 0 0 0 0 1.6502 1.0708 -2.3977 H 0 0 0 0 0 0 3.0594 1.1237 -3.4498 H 0 0 0 0 0 0 2.3541 2.6168 -2.8673 H 0 0 0 0 0 0 0.4045 0.2418 -5.9255 H 0 0 0 0 0 0 1.9631 -0.2281 -5.2661 H 0 0 0 0 0 0 0.5055 -0.4182 -4.2953 H 0 0 0 0 0 0 -5.9294 7.2350 -4.5079 H 0 0 0 0 0 0 -6.5403 5.5847 -4.6540 H 0 0 0 0 0 0 -5.6990 6.0903 -3.1921 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 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 8 1 0 0 0 7 9 1 0 0 0 8 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 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 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 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 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 46 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 23 1 0 0 0 23 24 2 0 0 0 23 25 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 M END > ZINC00523764 > 2_S_8_4_1_3 > -27.3291 > 7.27521e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00523764-77 $$$$ ZINC00523764 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6199 4.1601 0.6566 C 0 0 0 0 0 0 0.4119 3.5550 -0.0684 C 0 0 1 0 0 0 0.7953 2.9600 -0.8976 H 0 0 0 0 0 0 -0.3872 2.6156 0.8506 C 0 0 0 0 0 0 -1.6038 2.0519 0.1034 C 0 0 0 0 0 0 -2.4713 3.1818 -0.4733 C 0 0 0 0 0 0 -1.6752 4.0778 -1.3131 N 0 0 0 0 0 0 -0.5086 4.6517 -0.6394 C 0 0 0 0 0 0 -2.0849 4.4775 -2.5214 C 0 0 0 0 0 0 -3.3909 5.2888 -4.0896 C 0 0 0 0 0 0 -2.2378 4.8923 -4.6680 C 0 0 0 0 0 0 -1.4158 4.3805 -3.6946 N 0 0 0 0 0 0 -0.0842 3.7686 -3.8650 C 0 0 0 0 0 0 -0.1875 2.2538 -4.1080 C 0 0 0 0 0 0 1.1649 1.5749 -4.4003 C 0 0 0 0 0 0 2.1093 1.5948 -3.1867 C 0 0 0 0 0 0 0.9529 0.1324 -4.8838 C 0 0 0 0 0 0 -2.0709 5.0276 -6.1468 C 0 0 0 0 0 0 -1.0578 4.6691 -6.7350 O 0 0 0 0 0 0 -3.1318 5.5731 -6.7685 N 0 0 0 0 0 0 -3.0542 5.6829 -7.7680 H 0 0 0 0 0 0 -4.2949 5.9881 -6.2118 C 0 0 0 0 0 0 -5.1738 6.4662 -6.9164 O 0 0 0 0 0 0 -4.4440 5.8514 -4.8587 N 0 0 0 0 0 0 -5.6921 6.2865 -4.2229 C 0 0 0 0 0 0 2.2843 3.3801 1.0307 H 0 0 0 0 0 0 2.2055 4.7929 -0.0111 H 0 0 0 0 0 0 1.3129 4.7685 1.5081 H 0 0 0 0 0 0 0.2451 1.7982 1.2000 H 0 0 0 0 0 0 -0.7186 3.1541 1.7397 H 0 0 0 0 0 0 -1.2655 1.3979 -0.7019 H 0 0 0 0 0 0 -2.1965 1.4289 0.7749 H 0 0 0 0 0 0 -3.2935 2.7464 -1.0437 H 0 0 0 0 0 0 -2.9183 3.7544 0.3413 H 0 0 0 0 0 0 -0.8574 5.2923 0.1725 H 0 0 0 0 0 0 0.0485 5.3042 -1.3132 H 0 0 0 0 0 0 0.4211 4.2567 -4.6986 H 0 0 0 0 0 0 0.5255 3.9817 -2.9918 H 0 0 0 0 0 0 -0.6596 1.7719 -3.2503 H 0 0 0 0 0 0 -0.8512 2.0829 -4.9568 H 0 0 0 0 0 0 1.6509 2.1180 -5.2129 H 0 0 0 0 0 0 1.6652 1.0935 -2.3260 H 0 0 0 0 0 0 3.0464 1.0844 -3.4135 H 0 0 0 0 0 0 2.3695 2.6098 -2.8878 H 0 0 0 0 0 0 0.3335 0.0997 -5.7808 H 0 0 0 0 0 0 1.9027 -0.3435 -5.1319 H 0 0 0 0 0 0 0.4680 -0.4786 -4.1215 H 0 0 0 0 0 0 -5.8783 7.3432 -4.4267 H 0 0 0 0 0 0 -6.5394 5.7231 -4.6197 H 0 0 0 0 0 0 -5.6905 6.1594 -3.1411 H 0 0 0 0 0 0 -3.2941 5.0178 -2.7520 N 0 3 0 0 0 0 -3.9829 5.1936 -2.0338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 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 8 36 1 0 0 0 9 12 1 0 0 0 9 51 2 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 18 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 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 41 1 0 0 0 16 42 1 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 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 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00523764 > 2_S_8_4_1_3 > -6.65854 > 9.29543e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00523764-78 $$$$ ZINC00523765 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.4458 3.1287 1.7934 C 0 0 0 0 0 0 4.4309 2.3513 0.9461 C 0 0 2 0 0 0 3.9377 1.6297 1.6000 H 0 0 0 0 0 0 5.1205 1.5768 -0.1896 C 0 0 0 0 0 0 4.0711 0.8745 -1.0603 C 0 0 0 0 0 0 3.0040 1.8757 -1.5341 C 0 0 0 0 0 0 2.3540 2.5436 -0.4065 N 0 0 0 0 0 0 3.3469 3.2840 0.3691 C 0 0 0 0 0 0 0.9855 2.7528 -0.2667 C 0 0 0 0 0 0 0.4495 3.9696 -0.1586 N 0 0 0 0 0 0 -0.9038 3.6969 -0.0175 C 0 0 0 0 0 0 -1.1312 2.3619 -0.0229 C 0 0 0 0 0 0 0.0995 1.7255 -0.1784 N 0 0 0 0 0 0 0.3560 0.2886 -0.1749 C 0 0 0 0 0 0 0.5297 -0.2439 1.2580 C 0 0 0 0 0 0 0.7135 -1.7720 1.3434 C 0 0 0 0 0 0 2.0348 -2.2415 0.7117 C 0 0 0 0 0 0 0.6223 -2.2462 2.8015 C 0 0 0 0 0 0 -2.4708 1.7989 0.1450 C 0 0 0 0 0 0 -2.7024 0.5927 0.1572 O 0 0 0 0 0 0 -3.4312 2.7309 0.2888 N 0 0 0 0 0 0 -4.3714 2.3942 0.4063 H 0 0 0 0 0 0 -3.2735 4.0801 0.2980 C 0 0 0 0 0 0 -4.2569 4.8037 0.4424 O 0 0 0 0 0 0 -2.0069 4.5779 0.1453 N 0 0 0 0 0 0 -1.7798 6.0238 0.1538 C 0 0 0 0 0 0 4.9529 3.6468 2.6167 H 0 0 0 0 0 0 6.1916 2.4608 2.2251 H 0 0 0 0 0 0 5.9712 3.8760 1.1980 H 0 0 0 0 0 0 5.7019 2.2638 -0.8060 H 0 0 0 0 0 0 5.8219 0.8466 0.2151 H 0 0 0 0 0 0 4.5513 0.4044 -1.9190 H 0 0 0 0 0 0 3.6015 0.0730 -0.4902 H 0 0 0 0 0 0 2.2633 1.3811 -2.1627 H 0 0 0 0 0 0 3.4652 2.6339 -2.1691 H 0 0 0 0 0 0 3.7942 4.0547 -0.2604 H 0 0 0 0 0 0 2.8442 3.8095 1.1831 H 0 0 0 0 0 0 -0.4622 -0.2221 -0.6810 H 0 0 0 0 0 0 1.2391 0.0739 -0.7669 H 0 0 0 0 0 0 1.3741 0.2582 1.7332 H 0 0 0 0 0 0 -0.3517 0.0363 1.8367 H 0 0 0 0 0 0 -0.1072 -2.2424 0.7990 H 0 0 0 0 0 0 2.1579 -3.3199 0.8176 H 0 0 0 0 0 0 2.0750 -2.0222 -0.3549 H 0 0 0 0 0 0 2.8936 -1.7637 1.1846 H 0 0 0 0 0 0 -0.3335 -1.9693 3.2480 H 0 0 0 0 0 0 0.7095 -3.3310 2.8705 H 0 0 0 0 0 0 1.4131 -1.8099 3.4128 H 0 0 0 0 0 0 -2.3724 6.5085 -0.6231 H 0 0 0 0 0 0 -2.0709 6.4475 1.1157 H 0 0 0 0 0 0 -0.7353 6.2828 -0.0200 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 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 8 1 0 0 0 7 9 1 0 0 0 8 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 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 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 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 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 46 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 23 1 0 0 0 23 24 2 0 0 0 23 25 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 M END > ZINC00523765 > 2_R_8_4_1_3 > -27.0771 > 0.000100268 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC00523765-79 $$$$ ZINC00523765 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.3591 2.8282 1.9353 C 0 0 0 0 0 0 4.3557 2.1736 0.9777 C 0 0 2 0 0 0 3.8598 1.3685 1.5235 H 0 0 0 0 0 0 5.0623 1.5552 -0.2406 C 0 0 0 0 0 0 4.0324 0.9265 -1.1883 C 0 0 0 0 0 0 2.9524 1.9454 -1.5874 C 0 0 0 0 0 0 2.3343 2.5583 -0.4095 N 0 0 0 0 0 0 3.2808 3.1775 0.5186 C 0 0 0 0 0 0 1.0128 2.7136 -0.2849 C 0 0 0 0 0 0 -0.9355 3.7012 -0.0618 C 0 0 0 0 0 0 -1.1369 2.3668 -0.0433 C 0 0 0 0 0 0 0.0775 1.7414 -0.1783 N 0 0 0 0 0 0 0.3614 0.2946 -0.1469 C 0 0 0 0 0 0 0.6171 -0.1956 1.2880 C 0 0 0 0 0 0 0.8371 -1.7167 1.3995 C 0 0 0 0 0 0 2.1329 -2.1761 0.7103 C 0 0 0 0 0 0 0.8339 -2.1568 2.8711 C 0 0 0 0 0 0 -2.5198 1.8323 0.1415 C 0 0 0 0 0 0 -2.7660 0.6330 0.1853 O 0 0 0 0 0 0 -3.4622 2.7851 0.2580 N 0 0 0 0 0 0 -4.4095 2.4618 0.3816 H 0 0 0 0 0 0 -3.2892 4.1286 0.2336 C 0 0 0 0 0 0 -4.2540 4.8716 0.3548 O 0 0 0 0 0 0 -2.0185 4.6098 0.0733 N 0 0 0 0 0 0 -1.7940 6.0590 0.0465 C 0 0 0 0 0 0 4.8610 3.2315 2.8175 H 0 0 0 0 0 0 6.0984 2.1051 2.2822 H 0 0 0 0 0 0 5.8986 3.6447 1.4539 H 0 0 0 0 0 0 5.6318 2.3192 -0.7719 H 0 0 0 0 0 0 5.7804 0.7989 0.0796 H 0 0 0 0 0 0 4.5314 0.5424 -2.0792 H 0 0 0 0 0 0 3.5734 0.0657 -0.7022 H 0 0 0 0 0 0 2.2029 1.4707 -2.2226 H 0 0 0 0 0 0 3.4048 2.7322 -2.1933 H 0 0 0 0 0 0 3.7549 4.0306 0.0300 H 0 0 0 0 0 0 2.7552 3.5655 1.3929 H 0 0 0 0 0 0 -0.4807 -0.2371 -0.5906 H 0 0 0 0 0 0 1.2129 0.0824 -0.7877 H 0 0 0 0 0 0 1.4762 0.3279 1.7107 H 0 0 0 0 0 0 -0.2395 0.0769 1.9061 H 0 0 0 0 0 0 0.0002 -2.2198 0.9115 H 0 0 0 0 0 0 2.2846 -3.2486 0.8398 H 0 0 0 0 0 0 2.1118 -1.9902 -0.3630 H 0 0 0 0 0 0 3.0066 -1.6704 1.1229 H 0 0 0 0 0 0 -0.1020 -1.8917 3.3643 H 0 0 0 0 0 0 0.9481 -3.2382 2.9593 H 0 0 0 0 0 0 1.6479 -1.6935 3.4299 H 0 0 0 0 0 0 -2.3788 6.5229 -0.7509 H 0 0 0 0 0 0 -2.1096 6.5119 0.9887 H 0 0 0 0 0 0 -0.7514 6.3295 -0.1154 H 0 0 0 0 0 0 0.4094 3.9120 -0.2021 N 0 3 0 0 0 0 0.8955 4.7965 -0.2529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 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 8 36 1 0 0 0 9 12 1 0 0 0 9 51 2 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 18 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 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 41 1 0 0 0 16 42 1 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 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 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00523765 > 2_R_8_4_1_3 > -6.5461 > 5.59687e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC00523765-80 $$$$ ZINC00526015 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.7896 5.3483 3.2655 C 0 0 0 0 0 0 1.2086 6.4866 2.3114 C 0 0 1 0 0 0 0.0576 7.5603 2.3633 C 0 0 0 0 0 0 0.4899 9.0037 2.6500 C 0 0 0 0 0 0 1.4272 9.0612 3.8536 C 0 0 1 0 0 0 0.9206 8.7170 4.7568 H 0 0 0 0 0 0 2.6145 8.1741 3.5750 C 0 0 0 0 0 0 2.5448 7.0531 2.8315 C 0 0 0 0 0 0 3.7833 6.3684 2.5286 C 0 0 0 0 0 0 3.8851 5.5153 1.5004 C 0 0 0 0 0 0 2.7522 5.1784 0.5441 C 0 0 2 0 0 0 3.0855 5.5853 -0.4123 H 0 0 0 0 0 0 1.4184 5.9571 0.8459 C 0 0 1 0 0 0 1.5478 6.8926 0.2968 H 0 0 0 0 0 0 0.1780 5.3054 0.1766 C 0 0 0 0 0 0 0.1698 3.7706 0.1889 C 0 0 0 0 0 0 1.4268 3.1250 -0.4460 C 0 0 1 0 0 0 2.6815 3.6413 0.2882 C 0 0 2 0 0 0 3.5223 3.4276 -0.3750 H 0 0 0 0 0 0 2.9213 2.6959 1.4874 C 0 0 0 0 0 0 1.9485 1.5238 1.3271 C 0 0 0 0 0 0 1.4617 1.5943 -0.1316 C 0 0 2 0 0 0 2.3542 0.7067 -1.0336 C 0 0 0 0 0 0 1.6947 -0.6647 -0.9718 C 0 0 0 0 0 0 0.2519 -0.2985 -0.6864 C 0 0 0 0 0 0 -0.6914 -1.0685 -0.8382 O 0 0 0 0 0 0 0.1932 0.9656 -0.2636 O 0 0 0 0 0 0 1.4686 3.4463 -1.9604 C 0 0 0 0 0 0 1.8419 10.3976 4.0337 O 0 0 0 0 0 0 1.5355 4.5658 3.3248 H 0 0 0 0 0 0 0.6579 5.7204 4.2821 H 0 0 0 0 0 0 -0.1540 4.8918 2.9694 H 0 0 0 0 0 0 -0.5126 7.5884 1.4371 H 0 0 0 0 0 0 -0.6739 7.2908 3.1263 H 0 0 0 0 0 0 0.9941 9.4100 1.7713 H 0 0 0 0 0 0 -0.3865 9.6306 2.8186 H 0 0 0 0 0 0 3.5711 8.5240 3.9348 H 0 0 0 0 0 0 4.6550 6.5453 3.1421 H 0 0 0 0 0 0 4.8332 5.0340 1.3090 H 0 0 0 0 0 0 -0.7487 5.6361 0.6407 H 0 0 0 0 0 0 0.1037 5.6598 -0.8505 H 0 0 0 0 0 0 -0.7229 3.4205 -0.3311 H 0 0 0 0 0 0 0.0467 3.4392 1.2175 H 0 0 0 0 0 0 3.9502 2.3345 1.4675 H 0 0 0 0 0 0 2.7920 3.1698 2.4541 H 0 0 0 0 0 0 1.1098 1.6549 2.0115 H 0 0 0 0 0 0 2.4064 0.5682 1.5843 H 0 0 0 0 0 0 3.3965 0.6892 -0.7145 H 0 0 0 0 0 0 2.3394 1.0139 -2.0768 H 0 0 0 0 0 0 2.0802 -1.2657 -0.1488 H 0 0 0 0 0 0 1.7922 -1.2233 -1.9025 H 0 0 0 0 0 0 0.6411 2.9673 -2.4849 H 0 0 0 0 0 0 1.4078 4.5145 -2.1582 H 0 0 0 0 0 0 2.3971 3.1247 -2.4294 H 0 0 0 0 0 0 2.1515 10.5070 4.9204 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 8 1 0 0 0 2 13 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 6 1 0 0 0 5 7 1 0 0 0 5 29 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 38 1 0 0 0 10 11 1 0 0 0 10 39 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 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 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 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 21 46 1 0 0 0 21 47 1 0 0 0 22 27 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 1 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 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00526015 > 2_S_8_13_3_1 > 5_S_29_7_4_6 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_22_18_16_28 > 18_R_17_11_20_19 > 22_S_27_17_23_21 > 54.4788 > 9.40409e-05 > 1 > 2_S_8_13_3_1 > 5_S_29_7_4_6 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_22_18_16_28 > 18_R_17_11_20_19 > 22_S_27_17_23_21 > 2_S_8_13_3_1 > 5_S_29_7_4_6 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_22_18_16_28 > 18_R_17_11_20_19 > 22_S_27_17_23_21 > ZINC00526015-81 $$$$ ZINC00526157 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.2199 4.9083 -0.1775 C 0 0 0 0 0 0 -1.5900 4.3005 1.1925 C 0 0 1 0 0 0 -1.4422 5.4731 2.2213 C 0 0 0 0 0 0 -2.3329 5.3494 3.4616 C 0 0 0 0 0 0 -3.8043 5.3251 3.0426 C 0 0 1 0 0 0 -4.1034 6.2980 2.6491 H 0 0 0 0 0 0 -4.0217 4.2817 1.9697 C 0 0 0 0 0 0 -3.0490 3.8054 1.1665 C 0 0 0 0 0 0 -3.3175 2.6253 0.2588 C 0 0 0 0 0 0 -2.5173 1.4151 0.7578 C 0 0 0 0 0 0 -1.0050 1.6855 0.9290 C 0 0 2 0 0 0 -0.7103 0.9921 1.7194 H 0 0 0 0 0 0 -0.6631 3.0825 1.5609 C 0 0 1 0 0 0 -0.8925 2.9375 2.6182 H 0 0 0 0 0 0 0.8637 3.3537 1.5453 C 0 0 0 0 0 0 1.5663 2.9665 0.2339 C 0 0 0 0 0 0 1.3716 1.4844 -0.1816 C 0 0 1 0 0 0 -0.1395 1.1671 -0.2628 C 0 0 2 0 0 0 -0.2152 0.0792 -0.2067 H 0 0 0 0 0 0 -0.5895 1.4762 -1.7078 C 0 0 0 0 0 0 0.6751 1.8187 -2.4996 C 0 0 0 0 0 0 1.8410 1.2727 -1.6574 C 0 0 2 0 0 0 2.1797 -0.1743 -2.0930 C 0 0 0 0 0 0 3.1920 0.0050 -3.2166 C 0 0 0 0 0 0 3.8204 1.3357 -2.8542 C 0 0 0 0 0 0 4.8822 1.7392 -3.3185 O 0 0 0 0 0 0 3.0449 1.9627 -1.9677 O 0 0 0 0 0 0 2.1019 0.5682 0.8318 C 0 0 0 0 0 0 -4.5870 5.0341 4.1796 O 0 0 0 0 0 0 -1.1499 4.1694 -0.9644 H 0 0 0 0 0 0 -1.9593 5.6438 -0.4959 H 0 0 0 0 0 0 -0.2579 5.4195 -0.1389 H 0 0 0 0 0 0 -0.4139 5.6164 2.5426 H 0 0 0 0 0 0 -1.7113 6.4150 1.7407 H 0 0 0 0 0 0 -2.0790 4.4418 4.0109 H 0 0 0 0 0 0 -2.1519 6.1828 4.1413 H 0 0 0 0 0 0 -5.0139 3.8601 1.9092 H 0 0 0 0 0 0 -3.0802 2.8885 -0.7682 H 0 0 0 0 0 0 -4.3801 2.3798 0.2604 H 0 0 0 0 0 0 -2.6863 0.5552 0.1091 H 0 0 0 0 0 0 -2.9244 1.1299 1.7294 H 0 0 0 0 0 0 1.3230 2.8159 2.3733 H 0 0 0 0 0 0 1.0926 4.3963 1.7494 H 0 0 0 0 0 0 2.6318 3.1787 0.3319 H 0 0 0 0 0 0 1.2196 3.6341 -0.5512 H 0 0 0 0 0 0 -1.0682 0.5939 -2.1345 H 0 0 0 0 0 0 -1.3151 2.2734 -1.7942 H 0 0 0 0 0 0 0.7565 2.9015 -2.5989 H 0 0 0 0 0 0 0.6492 1.4191 -3.5139 H 0 0 0 0 0 0 2.6771 -0.7459 -1.3127 H 0 0 0 0 0 0 1.3017 -0.7418 -2.4019 H 0 0 0 0 0 0 2.7096 0.0910 -4.1899 H 0 0 0 0 0 0 3.9321 -0.7943 -3.2507 H 0 0 0 0 0 0 1.8902 -0.4872 0.6670 H 0 0 0 0 0 0 3.1820 0.7083 0.7774 H 0 0 0 0 0 0 1.7994 0.7615 1.8588 H 0 0 0 0 0 0 -5.4795 5.3000 4.0167 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 8 1 0 0 0 2 13 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 6 1 0 0 0 5 7 1 0 0 0 5 29 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 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 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 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 17 28 1 0 0 0 18 19 1 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 27 1 0 0 0 22 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 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC00526157 > 2_S_8_13_3_1 > 5_S_29_7_4_6 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_22_18_16_28 > 18_R_17_11_20_19 > 22_S_27_17_23_21 > 54.1968 > 0.000101297 > 1 > 2_S_8_13_3_1 > 5_S_29_7_4_6 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_22_18_16_28 > 18_R_17_11_20_19 > 22_S_27_17_23_21 > 2_S_8_13_3_1 > 5_S_29_7_4_6 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_22_18_16_28 > 18_R_17_11_20_19 > 22_S_27_17_23_21 > ZINC00526157-82 $$$$ ZINC00536614 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.8895 -4.1993 -1.2277 C 0 0 0 0 0 0 1.9886 -2.6984 -1.5459 C 0 0 0 0 0 0 0.7148 -1.9623 -1.0630 C 0 0 0 0 0 0 0.9289 -0.4855 -0.7904 C 0 0 0 0 0 0 2.2305 0.0358 -0.6863 C 0 0 0 0 0 0 2.3913 1.4101 -0.4252 C 0 0 0 0 0 0 1.2610 2.2385 -0.2624 C 0 0 0 0 0 0 1.1137 3.6682 0.0110 C 0 0 0 0 0 0 -0.2594 4.0497 0.1051 C 0 0 0 0 0 0 -0.5401 5.4031 0.3681 C 0 0 0 0 0 0 0.4722 6.2717 0.4895 N 0 0 0 0 0 0 1.7046 5.8010 0.3916 C 0 0 0 0 0 0 2.1025 4.5534 0.1627 N 0 0 0 0 0 0 -1.7883 5.9187 0.5026 N 0 0 0 0 0 0 -2.9290 5.1651 1.0107 C 0 0 0 0 0 0 -2.0996 7.3051 0.1471 C 0 0 0 0 0 0 -1.9745 7.5500 -1.3644 C 0 0 0 0 0 0 -3.0486 6.9131 -2.0282 O 0 0 0 0 0 0 -1.3475 2.6834 -0.1843 S 0 0 0 0 0 0 0.0025 1.5820 -0.3901 C 0 0 0 0 0 0 -0.1913 0.2553 -0.6484 N 0 0 0 0 0 0 3.4326 -0.8637 -0.8898 C 0 0 0 0 0 0 3.1135 -2.2480 -0.7917 O 0 0 0 0 0 0 2.2284 -2.5163 -3.0594 C 0 0 0 0 0 0 1.0401 -4.6594 -1.7334 H 0 0 0 0 0 0 2.7898 -4.7286 -1.5413 H 0 0 0 0 0 0 1.7707 -4.3701 -0.1571 H 0 0 0 0 0 0 0.3751 -2.3939 -0.1211 H 0 0 0 0 0 0 -0.1025 -2.0958 -1.7727 H 0 0 0 0 0 0 3.3784 1.8416 -0.3482 H 0 0 0 0 0 0 2.4933 6.5294 0.5050 H 0 0 0 0 0 0 -2.6073 4.3782 1.6935 H 0 0 0 0 0 0 -3.6186 5.8025 1.5644 H 0 0 0 0 0 0 -3.4784 4.7115 0.1849 H 0 0 0 0 0 0 -3.0978 7.5895 0.4812 H 0 0 0 0 0 0 -1.4138 7.9658 0.6797 H 0 0 0 0 0 0 -2.0258 8.6201 -1.5693 H 0 0 0 0 0 0 -1.0190 7.1976 -1.7551 H 0 0 0 0 0 0 -2.9190 6.9895 -2.9611 H 0 0 0 0 0 0 4.1879 -0.6337 -0.1377 H 0 0 0 0 0 0 3.8834 -0.6492 -1.8592 H 0 0 0 0 0 0 2.2622 -1.4651 -3.3457 H 0 0 0 0 0 0 3.1683 -2.9752 -3.3672 H 0 0 0 0 0 0 1.4302 -2.9779 -3.6415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 20 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 19 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 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 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 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00536614 > -95.5388 > 5.53501e-05 > 1 > ZINC00536614-83 $$$$ ZINC00537834 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.7827 0.8117 2.5805 C 0 0 0 0 0 0 2.3274 1.0967 1.1846 C 0 0 0 0 0 0 3.5363 1.0117 0.9735 O 0 0 0 0 0 0 1.3109 1.4568 0.0615 C 0 0 2 0 0 0 1.8266 1.0030 -1.3348 C 0 0 0 0 0 0 2.4156 2.2485 -2.0323 C 0 0 0 0 0 0 2.3303 3.3641 -0.9850 C 0 0 2 0 0 0 3.2127 3.2473 -0.3530 H 0 0 0 0 0 0 1.0921 2.9986 -0.1458 C 0 0 2 0 0 0 1.1046 3.9007 1.1129 C 0 0 0 0 0 0 1.1315 5.4006 0.7426 C 0 0 0 0 0 0 2.2946 5.7799 -0.2230 C 0 0 1 0 0 0 3.2103 5.5816 0.3377 H 0 0 0 0 0 0 2.3563 4.8336 -1.4587 C 0 0 1 0 0 0 1.5017 5.0099 -2.1092 H 0 0 0 0 0 0 3.6280 5.1268 -2.2685 C 0 0 0 0 0 0 3.6932 6.5822 -2.7404 C 0 0 2 0 0 0 4.6795 6.7418 -3.1787 H 0 0 0 0 0 0 3.4941 7.5769 -1.5996 C 0 0 0 0 0 0 4.3470 8.6182 -1.4801 C 0 0 0 0 0 0 4.2061 9.6342 -0.4334 C 0 0 0 0 0 0 5.0391 10.5176 -0.2513 O 0 0 0 0 0 0 2.9599 9.5877 0.4381 C 0 0 0 0 0 0 2.5453 8.1333 0.6924 C 0 0 0 0 0 0 2.3362 7.3009 -0.6076 C 0 0 2 0 0 0 1.0057 7.7578 -1.2539 C 0 0 0 0 0 0 2.5519 6.8500 -4.0855 Cl 0 0 0 0 0 0 -0.2432 3.2372 -0.9219 C 0 0 0 0 0 0 0.0815 0.8041 0.3426 O 0 0 0 0 0 0 1.4883 -0.2336 2.6626 H 0 0 0 0 0 0 2.5440 1.0210 3.3312 H 0 0 0 0 0 0 0.9132 1.4364 2.7839 H 0 0 0 0 0 0 2.5705 0.2072 -1.2692 H 0 0 0 0 0 0 1.0143 0.6049 -1.9442 H 0 0 0 0 0 0 3.4425 2.0819 -2.3595 H 0 0 0 0 0 0 1.8261 2.5025 -2.9142 H 0 0 0 0 0 0 1.9817 3.7028 1.7289 H 0 0 0 0 0 0 0.2382 3.6830 1.7387 H 0 0 0 0 0 0 1.2125 5.9658 1.6701 H 0 0 0 0 0 0 0.1707 5.6833 0.3169 H 0 0 0 0 0 0 4.5047 4.9111 -1.6561 H 0 0 0 0 0 0 3.6932 4.4663 -3.1336 H 0 0 0 0 0 0 5.1531 8.7589 -2.1840 H 0 0 0 0 0 0 2.1626 10.1375 -0.0612 H 0 0 0 0 0 0 3.1618 10.0977 1.3801 H 0 0 0 0 0 0 1.6430 8.1359 1.3035 H 0 0 0 0 0 0 3.3164 7.6688 1.3097 H 0 0 0 0 0 0 0.1865 7.7818 -0.5357 H 0 0 0 0 0 0 1.0894 8.7631 -1.6677 H 0 0 0 0 0 0 0.6906 7.1077 -2.0679 H 0 0 0 0 0 0 -1.1034 3.0170 -0.2891 H 0 0 0 0 0 0 -0.3740 4.2595 -1.2676 H 0 0 0 0 0 0 -0.3340 2.6020 -1.8019 H 0 0 0 0 0 0 0.2356 -0.1278 0.3207 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 9 1 0 0 0 4 5 1 0 0 0 4 29 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 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 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 13 1 0 0 0 12 25 1 0 0 0 12 14 1 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 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 25 1 0 0 0 19 20 2 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 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00537834 > 4_S_29_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_28 > 12_S_25_14_11_13 > 14_R_7_12_16_15 > 17_R_27_19_16_18 > 25_R_19_12_24_26 > 43.8687 > 0.000114254 > 1 > 4_S_29_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_28 > 12_S_25_14_11_13 > 14_R_7_12_16_15 > 17_R_27_19_16_18 > 25_R_19_12_24_26 > 4_S_29_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_28 > 12_S_25_14_11_13 > 14_R_7_12_16_15 > 17_R_27_19_16_18 > 25_R_19_12_24_26 > ZINC00537834-84 $$$$ ZINC00576822 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.9145 -1.5455 3.5286 C 0 0 0 0 0 0 0.1181 -2.6992 2.8995 C 0 0 0 0 0 0 -0.0915 -2.3217 1.4297 C 0 0 0 0 0 0 -0.0053 -0.7955 1.4014 C 0 0 0 0 0 0 1.0900 -0.4919 2.4286 C 0 0 0 0 0 0 0.2480 -0.2216 -0.0076 C 0 0 0 0 0 0 0.3073 1.2477 -0.0046 N 0 0 0 0 0 0 -0.9189 1.9526 0.0147 C 0 0 0 0 0 0 -0.8711 3.2977 0.0374 C 0 0 0 0 0 0 0.3551 4.0683 0.0392 C 0 0 0 0 0 0 0.3018 5.2992 0.0665 O 0 0 0 0 0 0 1.4913 3.3121 0.0053 N 0 0 0 0 0 0 1.5060 1.9265 -0.0147 C 0 0 0 0 0 0 2.5709 1.3037 -0.0403 O 0 0 0 0 0 0 2.7787 4.0456 -0.0099 C 0 0 0 0 0 0 3.1588 4.5557 -1.4182 C 0 0 0 0 0 0 3.3614 3.4622 -2.4713 C 0 0 0 0 0 0 4.1906 4.1233 -3.5778 C 0 0 0 0 0 0 4.9047 5.3173 -2.9255 C 0 0 0 0 0 0 4.4867 5.3136 -1.4510 C 0 0 0 0 0 0 -2.1774 3.7413 0.0584 N 0 0 0 0 0 0 -2.9514 2.6391 0.0464 C 0 0 0 0 0 0 -2.2390 1.4986 0.0184 N 0 0 0 0 0 0 -2.5042 4.6974 0.0790 H 0 0 0 0 0 0 -4.4006 2.7110 0.0629 N 0 3 0 0 0 0 -4.9007 3.8328 0.0885 O 0 0 0 0 0 0 -5.0357 1.6620 0.0505 O 0 5 0 0 0 0 0.3604 -1.1282 4.3705 H 0 0 0 0 0 0 1.8803 -1.8797 3.9101 H 0 0 0 0 0 0 -0.8465 -2.7955 3.4001 H 0 0 0 0 0 0 0.6319 -3.6562 2.9987 H 0 0 0 0 0 0 -1.0374 -2.6943 1.0344 H 0 0 0 0 0 0 0.7096 -2.7522 0.8265 H 0 0 0 0 0 0 -0.9503 -0.4032 1.7825 H 0 0 0 0 0 0 2.0724 -0.6114 1.9682 H 0 0 0 0 0 0 1.0320 0.5253 2.8169 H 0 0 0 0 0 0 -0.5562 -0.5370 -0.6741 H 0 0 0 0 0 0 1.1525 -0.6587 -0.4343 H 0 0 0 0 0 0 2.7287 4.8947 0.6751 H 0 0 0 0 0 0 3.5936 3.4408 0.3918 H 0 0 0 0 0 0 2.3844 5.2361 -1.7781 H 0 0 0 0 0 0 3.9294 2.6346 -2.0424 H 0 0 0 0 0 0 2.4215 3.0556 -2.8458 H 0 0 0 0 0 0 3.5394 4.4751 -4.3792 H 0 0 0 0 0 0 4.8956 3.4177 -4.0194 H 0 0 0 0 0 0 4.5854 6.2442 -3.4041 H 0 0 0 0 0 0 5.9884 5.2543 -3.0324 H 0 0 0 0 0 0 4.4041 6.3204 -1.0394 H 0 0 0 0 0 0 5.2360 4.7796 -0.8643 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 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 6 1 0 0 0 4 34 1 0 0 0 5 35 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 13 1 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 9 2 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 13 1 0 0 0 12 15 1 0 0 0 13 14 2 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 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 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 25 1 0 0 0 22 23 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC00576822 > 50.4625 > 9.17054e-05 > 1 > ZINC00576822-85 $$$$ ZINC00597207 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.0816 0.8477 2.3031 C 0 0 0 0 0 0 5.9314 1.7071 1.7564 C 0 0 2 0 0 0 6.1458 2.7604 1.9383 H 0 0 0 0 0 0 4.5446 1.3583 2.3424 C 0 0 0 0 0 0 3.5886 1.6143 1.1687 C 0 0 2 0 0 0 3.5449 2.7036 1.0762 H 0 0 0 0 0 0 2.1217 1.1522 1.2319 C 0 0 1 0 0 0 2.1143 0.0648 1.2413 H 0 0 0 0 0 0 1.4319 1.6103 2.5325 C 0 0 0 0 0 0 -0.0652 1.2764 2.5366 C 0 0 0 0 0 0 -0.7090 1.8720 1.2981 C 0 0 0 0 0 0 -1.5997 2.8811 1.4121 C 0 0 0 0 0 0 -2.0541 3.6402 0.2439 C 0 0 0 0 0 0 -3.0085 4.4121 0.2747 O 0 0 0 0 0 0 -1.2517 3.4769 -1.0403 C 0 0 0 0 0 0 -0.9116 1.9970 -1.2419 C 0 0 0 0 0 0 -0.1534 1.3394 -0.0414 C 0 0 1 0 0 0 1.3790 1.6918 -0.0435 C 0 0 2 0 0 0 1.4310 2.7803 0.0200 H 0 0 0 0 0 0 2.1463 1.3263 -1.3540 C 0 0 0 0 0 0 3.6565 1.6688 -1.3145 C 0 0 0 0 0 0 4.3209 1.0644 -0.0654 C 0 0 1 0 0 0 5.7338 1.5527 0.2463 C 0 0 0 0 0 0 6.6016 1.7686 -0.5965 O 0 0 0 0 0 0 4.3787 -0.4840 -0.1626 C 0 0 0 0 0 0 -0.3635 -0.2030 -0.1604 C 0 0 0 0 0 0 -2.0758 -0.7523 0.1557 S 0 0 0 0 0 0 -1.8389 -2.5262 -0.0841 C 0 0 0 0 0 0 -0.7526 -3.0262 -0.3686 O 0 0 0 0 0 0 -3.0851 -3.3807 0.0914 C 0 0 0 0 0 0 8.0317 1.1391 1.8531 H 0 0 0 0 0 0 7.1778 0.9635 3.3826 H 0 0 0 0 0 0 6.9276 -0.2109 2.0910 H 0 0 0 0 0 0 4.3058 1.9810 3.2050 H 0 0 0 0 0 0 4.4962 0.3169 2.6632 H 0 0 0 0 0 0 1.9084 1.1457 3.3964 H 0 0 0 0 0 0 1.5582 2.6872 2.6549 H 0 0 0 0 0 0 -0.2238 0.1985 2.5643 H 0 0 0 0 0 0 -0.5305 1.6735 3.4398 H 0 0 0 0 0 0 -1.9302 3.2272 2.3795 H 0 0 0 0 0 0 -1.8354 3.8553 -1.8798 H 0 0 0 0 0 0 -0.3467 4.0800 -0.9738 H 0 0 0 0 0 0 -0.3921 1.8577 -2.1865 H 0 0 0 0 0 0 -1.8645 1.4917 -1.4003 H 0 0 0 0 0 0 2.0259 0.2674 -1.5780 H 0 0 0 0 0 0 1.7280 1.8571 -2.2069 H 0 0 0 0 0 0 3.7879 2.7522 -1.3210 H 0 0 0 0 0 0 4.1480 1.3042 -2.2178 H 0 0 0 0 0 0 3.3973 -0.9456 -0.2511 H 0 0 0 0 0 0 4.9485 -0.7896 -1.0413 H 0 0 0 0 0 0 4.8658 -0.9377 0.7007 H 0 0 0 0 0 0 -0.0830 -0.5417 -1.1581 H 0 0 0 0 0 0 0.2730 -0.7533 0.5284 H 0 0 0 0 0 0 -3.8514 -3.0804 -0.6227 H 0 0 0 0 0 0 -2.8540 -4.4335 -0.0712 H 0 0 0 0 0 0 -3.4822 -3.2652 1.0995 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 18 1 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 10 39 1 0 0 0 11 17 1 0 0 0 11 12 2 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 16 44 1 0 0 0 17 18 1 0 0 0 17 26 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 21 48 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 49 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 28 29 2 0 0 0 28 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00597207 > 2_R_23_4_1_3 > 5_R_22_7_4_6 > 7_R_18_5_9_8 > 17_R_26_11_18_16 > 18_R_17_7_20_19 > 22_R_23_5_21_25 > 35.0873 > 9.44003e-05 > 1 > 2_R_23_4_1_3 > 5_R_22_7_4_6 > 7_R_18_5_9_8 > 17_R_26_11_18_16 > 18_R_17_7_20_19 > 22_R_23_5_21_25 > 2_R_23_4_1_3 > 5_R_22_7_4_6 > 7_R_18_5_9_8 > 17_R_26_11_18_16 > 18_R_17_7_20_19 > 22_R_23_5_21_25 > ZINC00597207-86 $$$$ ZINC00600270 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.5690 3.7040 -1.5332 C 0 0 0 0 0 0 -0.7960 3.0997 -1.1282 C 0 0 1 0 0 0 -0.6454 1.5505 -1.0727 C 0 0 0 0 0 0 0.0881 1.0372 0.1728 C 0 0 0 0 0 0 -0.5814 1.5638 1.4346 C 0 0 0 0 0 0 -0.6364 0.8512 2.4334 O 0 0 0 0 0 0 -1.1143 2.9298 1.4045 C 0 0 0 0 0 0 -1.1875 3.6492 0.2639 C 0 0 0 0 0 0 -1.6860 5.0926 0.3066 C 0 0 0 0 0 0 -2.7841 5.3833 -0.7293 C 0 0 0 0 0 0 -2.2943 4.9782 -2.1265 C 0 0 1 0 0 0 -1.3742 5.5391 -2.2890 H 0 0 0 0 0 0 -1.9413 3.4651 -2.1340 C 0 0 1 0 0 0 -2.7996 2.9588 -1.6969 H 0 0 0 0 0 0 -1.8925 2.8786 -3.5770 C 0 0 1 0 0 0 -1.6259 1.8229 -3.5435 H 0 0 0 0 0 0 -3.2750 2.9804 -4.2755 C 0 0 0 0 0 0 -4.0970 4.2666 -3.9200 C 0 0 1 0 0 0 -3.1882 5.3671 -3.3303 C 0 0 1 0 0 0 -2.4414 5.5964 -4.0876 H 0 0 0 0 0 0 -4.0455 6.6361 -3.3076 C 0 0 0 0 0 0 -5.0055 6.4643 -4.5076 C 0 0 0 0 0 0 -4.7416 5.0559 -5.1182 C 0 0 1 0 0 0 -3.8839 5.2191 -6.4101 C 0 0 0 0 0 0 -2.6620 5.0602 -6.4400 O 0 0 0 0 0 0 -4.6311 5.5811 -7.4731 O 0 0 0 0 0 0 -3.9958 5.7703 -8.7255 C 0 0 0 0 0 0 -5.9771 4.4776 -5.5028 O 0 0 0 0 0 0 -5.2165 3.8663 -2.9046 C 0 0 0 0 0 0 -0.9134 3.5065 -4.3833 O 0 0 0 0 0 0 0.9011 3.3308 -2.5020 H 0 0 0 0 0 0 0.5499 4.7901 -1.5980 H 0 0 0 0 0 0 1.3456 3.4513 -0.8117 H 0 0 0 0 0 0 -0.1264 1.1859 -1.9598 H 0 0 0 0 0 0 -1.6296 1.0793 -1.0921 H 0 0 0 0 0 0 0.0875 -0.0527 0.1940 H 0 0 0 0 0 0 1.1293 1.3578 0.1699 H 0 0 0 0 0 0 -1.4140 3.3565 2.3495 H 0 0 0 0 0 0 -2.0511 5.3398 1.3043 H 0 0 0 0 0 0 -0.8342 5.7496 0.1277 H 0 0 0 0 0 0 -3.6996 4.8518 -0.4693 H 0 0 0 0 0 0 -3.0209 6.4469 -0.7003 H 0 0 0 0 0 0 -3.1611 2.8312 -5.3479 H 0 0 0 0 0 0 -3.8563 2.1080 -3.9746 H 0 0 0 0 0 0 -4.6207 6.7105 -2.3846 H 0 0 0 0 0 0 -3.4365 7.5370 -3.3901 H 0 0 0 0 0 0 -6.0355 6.5532 -4.1596 H 0 0 0 0 0 0 -4.8623 7.2682 -5.2319 H 0 0 0 0 0 0 -3.2458 6.5602 -8.6657 H 0 0 0 0 0 0 -3.5075 4.8523 -9.0558 H 0 0 0 0 0 0 -4.7313 6.0547 -9.4778 H 0 0 0 0 0 0 -6.2182 4.8910 -6.3207 H 0 0 0 0 0 0 -4.8342 3.4509 -1.9774 H 0 0 0 0 0 0 -5.8550 4.7035 -2.6272 H 0 0 0 0 0 0 -5.8769 3.1087 -3.3281 H 0 0 0 0 0 0 -1.3309 4.1836 -4.9017 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 8 1 0 0 0 2 13 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 6 2 0 0 0 5 7 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 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 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 1 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 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 28 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00600270 > 2_S_8_13_3_1 > 11_R_13_19_10_12 > 13_R_15_2_11_14 > 15_R_30_13_17_16 > 18_S_23_19_17_29 > 19_S_18_11_21_20 > 23_S_28_24_18_22 > 62.493 > 0.000106883 > 1 > 2_S_8_13_3_1 > 11_R_13_19_10_12 > 13_R_15_2_11_14 > 15_R_30_13_17_16 > 18_S_23_19_17_29 > 19_S_18_11_21_20 > 23_S_28_24_18_22 > 2_S_8_13_3_1 > 11_R_13_19_10_12 > 13_R_15_2_11_14 > 15_R_30_13_17_16 > 18_S_23_19_17_29 > 19_S_18_11_21_20 > 23_S_28_24_18_22 > ZINC00600270-87 $$$$ ZINC00600910 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -0.9437 6.2612 -1.3451 C 0 0 0 0 0 0 -0.9100 5.3659 -2.6118 C 0 0 1 0 0 0 -1.8137 6.0788 -3.6602 C 0 0 0 0 0 0 -1.7510 5.4727 -5.0723 C 0 0 0 0 0 0 -0.3131 5.4444 -5.6066 C 0 0 2 0 0 0 -0.2890 4.9105 -6.5580 H 0 0 0 0 0 0 0.6270 4.7491 -4.6125 C 0 0 0 0 0 0 0.5412 5.3381 -3.1804 C 0 0 2 0 0 0 0.8871 6.3702 -3.2644 H 0 0 0 0 0 0 1.5085 4.6238 -2.2206 C 0 0 0 0 0 0 1.0572 3.1916 -1.9124 C 0 0 0 0 0 0 -0.4004 3.1077 -1.3785 C 0 0 1 0 0 0 -0.4015 3.6006 -0.4080 H 0 0 0 0 0 0 -1.3888 3.9006 -2.2870 C 0 0 1 0 0 0 -1.4430 3.3521 -3.2265 H 0 0 0 0 0 0 -2.8029 3.8538 -1.6714 C 0 0 0 0 0 0 -3.2993 2.4199 -1.4344 C 0 0 0 0 0 0 -2.3430 1.4835 -0.6485 C 0 0 1 0 0 0 -0.8658 1.6267 -1.1458 C 0 0 2 0 0 0 -0.0769 0.9425 -0.0175 C 0 0 0 0 0 0 -0.7627 1.3925 1.2727 C 0 0 0 0 0 0 -2.2404 1.6957 0.9136 C 0 0 1 0 0 0 -2.7062 3.0496 1.4999 C 0 0 0 0 0 0 -3.0856 2.7347 2.9391 C 0 0 0 0 0 0 -3.5271 1.2934 2.8106 C 0 0 0 0 0 0 -4.2054 0.7064 3.6478 O 0 0 0 0 0 0 -3.0674 0.7998 1.6583 O 0 0 0 0 0 0 -0.6627 0.9193 -2.3568 O 0 0 0 0 0 0 -2.8762 0.0415 -0.9147 C 0 0 0 0 0 0 0.1429 6.7615 -5.8427 O 0 0 0 0 0 0 -0.4786 7.2291 -1.5360 H 0 0 0 0 0 0 -1.9629 6.4717 -1.0222 H 0 0 0 0 0 0 -0.4222 5.8239 -0.4961 H 0 0 0 0 0 0 -1.5034 7.1221 -3.7377 H 0 0 0 0 0 0 -2.8494 6.1272 -3.3293 H 0 0 0 0 0 0 -2.3940 6.0381 -5.7474 H 0 0 0 0 0 0 -2.1570 4.4611 -5.0588 H 0 0 0 0 0 0 1.6524 4.8118 -4.9789 H 0 0 0 0 0 0 0.3809 3.6884 -4.6033 H 0 0 0 0 0 0 1.6025 5.1865 -1.2921 H 0 0 0 0 0 0 2.5110 4.6094 -2.6503 H 0 0 0 0 0 0 1.7575 2.7759 -1.1906 H 0 0 0 0 0 0 1.1754 2.5941 -2.8145 H 0 0 0 0 0 0 -2.8310 4.4273 -0.7505 H 0 0 0 0 0 0 -3.5214 4.3331 -2.3338 H 0 0 0 0 0 0 -4.2835 2.4331 -0.9654 H 0 0 0 0 0 0 -3.4615 1.9883 -2.4233 H 0 0 0 0 0 0 -0.1619 -0.1414 -0.1017 H 0 0 0 0 0 0 0.9895 1.1556 -0.0074 H 0 0 0 0 0 0 -0.6635 0.6327 2.0492 H 0 0 0 0 0 0 -0.2644 2.2865 1.6480 H 0 0 0 0 0 0 -1.9594 3.8395 1.4225 H 0 0 0 0 0 0 -3.6149 3.4010 1.0136 H 0 0 0 0 0 0 -3.8852 3.3716 3.3167 H 0 0 0 0 0 0 -2.2288 2.7904 3.6102 H 0 0 0 0 0 0 0.2354 1.0374 -2.6224 H 0 0 0 0 0 0 -2.2957 -0.7227 -0.3998 H 0 0 0 0 0 0 -3.9086 -0.0661 -0.5814 H 0 0 0 0 0 0 -2.8709 -0.2147 -1.9743 H 0 0 0 0 0 0 -0.4204 7.1715 -6.4814 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 8 1 0 0 0 2 14 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 6 1 0 0 0 5 7 1 0 0 0 5 30 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 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 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 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 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 28 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 1 0 0 0 22 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 26 2 0 0 0 25 27 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 M END > ZINC00600910 > 2_R_14_8_3_1 > 5_R_30_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_29 > 19_S_28_18_12_20 > 22_R_27_18_23_21 > 52.0906 > 8.64579e-05 > 1 > 2_R_14_8_3_1 > 5_R_30_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_29 > 19_S_28_18_12_20 > 22_R_27_18_23_21 > 2_R_14_8_3_1 > 5_R_30_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_29 > 19_S_28_18_12_20 > 22_R_27_18_23_21 > ZINC00600910-88 $$$$ ZINC00603426 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.0243 -6.4679 1.3601 C 0 0 0 0 0 0 -1.5172 -6.2298 1.2367 C 0 0 0 0 0 0 -1.2931 -4.9121 0.7635 O 0 0 0 0 0 0 -0.0264 -4.4758 0.5717 C 0 0 0 0 0 0 0.9510 -5.1894 0.8011 O 0 0 0 0 0 0 0.0260 -3.0676 0.0699 C 0 0 0 0 0 0 -1.0981 -2.3365 -0.1048 C 0 0 0 0 0 0 -1.1448 -1.0257 -0.5766 N 0 0 0 0 0 0 0.0086 -0.3038 -0.7280 C 0 0 0 0 0 0 1.2576 -0.9747 -0.6096 C 0 0 0 0 0 0 1.3280 -2.4249 -0.2571 C 0 0 0 0 0 0 2.4147 -3.0066 -0.2363 O 0 0 0 0 0 0 2.4613 -0.2662 -0.8005 C 0 0 0 0 0 0 2.4523 1.1031 -1.0980 C 0 0 0 0 0 0 1.2288 1.8074 -1.2017 C 0 0 0 0 0 0 0.0144 1.0972 -0.9993 C 0 0 0 0 0 0 -1.1544 1.7867 -1.0365 F 0 0 0 0 0 0 1.2225 3.1386 -1.4814 N 0 0 0 0 0 0 0.1539 3.9712 -2.0236 C 0 0 0 0 0 0 1.2106 5.0608 -2.1797 C 0 0 0 0 0 0 2.2600 3.9572 -2.1019 C 0 0 0 0 0 0 1.1742 5.8443 -3.3517 O 0 0 0 0 0 0 3.6439 1.7273 -1.2624 F 0 0 0 0 0 0 -2.4614 -0.5128 -0.9568 C 0 0 0 0 0 0 -3.4288 -1.3718 -1.7500 C 0 0 0 0 0 0 -2.7501 -0.2018 -2.4110 C 0 0 0 0 0 0 -3.2284 -7.4754 1.7226 H 0 0 0 0 0 0 -3.4765 -5.7632 2.0583 H 0 0 0 0 0 0 -3.5196 -6.3525 0.3958 H 0 0 0 0 0 0 -1.0767 -6.9515 0.5471 H 0 0 0 0 0 0 -1.0335 -6.3633 2.2055 H 0 0 0 0 0 0 -2.0743 -2.7373 0.1306 H 0 0 0 0 0 0 3.4147 -0.7687 -0.7132 H 0 0 0 0 0 0 -0.2435 3.5883 -2.9653 H 0 0 0 0 0 0 -0.6294 4.2128 -1.3037 H 0 0 0 0 0 0 1.2556 5.7072 -1.3002 H 0 0 0 0 0 0 3.0986 4.1901 -1.4441 H 0 0 0 0 0 0 2.5828 3.5749 -3.0719 H 0 0 0 0 0 0 0.4859 6.4815 -3.2373 H 0 0 0 0 0 0 -2.8772 0.1464 -0.1959 H 0 0 0 0 0 0 -3.1140 -2.3641 -2.0673 H 0 0 0 0 0 0 -4.4893 -1.2706 -1.5278 H 0 0 0 0 0 0 -3.3559 0.6771 -2.6233 H 0 0 0 0 0 0 -1.9753 -0.4206 -3.1433 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00603426 > 44.4523 > 3.54835e-05 > 1 > ZINC00603426-89 $$$$ ZINC00603925 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.1067 7.2784 8.3016 C 0 0 0 0 0 0 -2.6926 5.8543 8.3167 C 0 0 2 0 0 0 -2.8955 5.5973 9.3577 H 0 0 0 0 0 0 -1.7123 4.8039 7.7504 C 0 0 0 0 0 0 -2.6207 3.8314 6.9951 C 0 0 2 0 0 0 -3.1299 3.2488 7.7668 H 0 0 0 0 0 0 -2.0027 2.8073 6.0231 C 0 0 1 0 0 0 -1.5307 3.3599 5.2142 H 0 0 0 0 0 0 -0.8904 1.9801 6.6994 C 0 0 0 0 0 0 -0.3622 0.8680 5.7847 C 0 0 0 0 0 0 -1.5267 0.0093 5.3275 C 0 0 0 0 0 0 -1.6306 -1.2727 5.7398 C 0 0 0 0 0 0 -2.8527 -2.0521 5.5242 C 0 0 0 0 0 0 -2.9124 -3.2670 5.6919 O 0 0 0 0 0 0 -4.1021 -1.2799 5.1215 C 0 0 0 0 0 0 -3.7331 -0.2289 4.0699 C 0 0 0 0 0 0 -2.6039 0.7595 4.5134 C 0 0 1 0 0 0 -3.1467 1.8938 5.4574 C 0 0 2 0 0 0 -3.5741 1.3819 6.3215 H 0 0 0 0 0 0 -4.3120 2.7481 4.8710 C 0 0 0 0 0 0 -4.8151 3.8466 5.8370 C 0 0 0 0 0 0 -3.6629 4.7418 6.3285 C 0 0 1 0 0 0 -4.0154 5.6579 7.5231 C 0 0 2 0 0 0 -4.7183 5.1326 8.1731 H 0 0 0 0 0 0 -4.6369 6.8675 7.1356 O 0 0 0 0 0 0 -3.1037 5.5850 5.1454 C 0 0 0 0 0 0 -1.9966 1.3707 3.2114 C 0 0 0 0 0 0 -1.0509 0.1819 2.1981 S 0 0 0 0 0 0 -0.5711 1.2905 0.8560 C 0 0 0 0 0 0 -0.8889 2.4771 0.8183 O 0 0 0 0 0 0 0.2658 0.6573 -0.2452 C 0 0 0 0 0 0 -2.7778 7.9897 8.7827 H 0 0 0 0 0 0 -1.1575 7.3147 8.8363 H 0 0 0 0 0 0 -1.9273 7.6291 7.2853 H 0 0 0 0 0 0 -1.1424 4.3113 8.5387 H 0 0 0 0 0 0 -0.9951 5.2586 7.0662 H 0 0 0 0 0 0 -0.0642 2.6283 6.9932 H 0 0 0 0 0 0 -1.2731 1.5351 7.6191 H 0 0 0 0 0 0 0.1600 1.2867 4.9246 H 0 0 0 0 0 0 0.3724 0.2654 6.3206 H 0 0 0 0 0 0 -0.8539 -1.7334 6.3308 H 0 0 0 0 0 0 -4.8433 -1.9751 4.7268 H 0 0 0 0 0 0 -4.5320 -0.8118 6.0065 H 0 0 0 0 0 0 -4.6261 0.2883 3.7290 H 0 0 0 0 0 0 -3.4126 -0.7875 3.1903 H 0 0 0 0 0 0 -4.0125 3.2042 3.9287 H 0 0 0 0 0 0 -5.1704 2.1226 4.6354 H 0 0 0 0 0 0 -5.3060 3.3720 6.6875 H 0 0 0 0 0 0 -5.5798 4.4557 5.3528 H 0 0 0 0 0 0 -4.7338 7.4121 7.9008 H 0 0 0 0 0 0 -2.7147 4.9826 4.3280 H 0 0 0 0 0 0 -3.8859 6.2133 4.7184 H 0 0 0 0 0 0 -2.3032 6.2544 5.4533 H 0 0 0 0 0 0 -1.3277 2.2007 3.4265 H 0 0 0 0 0 0 -2.7904 1.7842 2.5887 H 0 0 0 0 0 0 -0.2827 -0.1602 -0.7122 H 0 0 0 0 0 0 1.1952 0.2649 0.1664 H 0 0 0 0 0 0 0.5099 1.3929 -1.0117 H 0 0 0 0 0 0 1 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 23 1 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 22 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 18 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 39 1 0 0 0 10 40 1 0 0 0 11 17 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 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 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 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 26 1 0 0 0 23 24 1 0 0 0 23 25 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 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC00603925 > 2_R_23_4_1_3 > 5_R_22_7_4_6 > 7_R_18_5_9_8 > 17_R_27_11_18_16 > 18_R_17_7_20_19 > 22_R_23_5_21_26 > 23_R_25_22_2_24 > 31.2583 > 7.13644e-05 > 1 > 2_R_23_4_1_3 > 5_R_22_7_4_6 > 7_R_18_5_9_8 > 17_R_27_11_18_16 > 18_R_17_7_20_19 > 22_R_23_5_21_26 > 23_R_25_22_2_24 > 2_R_23_4_1_3 > 5_R_22_7_4_6 > 7_R_18_5_9_8 > 17_R_27_11_18_16 > 18_R_17_7_20_19 > 22_R_23_5_21_26 > 23_R_25_22_2_24 > ZINC00603925-90 $$$$ ZINC00607747 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 5.7584 -0.4691 1.4478 C 0 0 0 0 0 0 5.7359 0.8813 0.6833 C 0 0 1 0 0 0 6.5466 1.8856 1.5511 C 0 0 0 0 0 0 6.8563 3.2218 0.8550 C 0 0 0 0 0 0 7.5954 3.0067 -0.4721 C 0 0 2 0 0 0 7.7099 3.9638 -0.9838 H 0 0 0 0 0 0 6.8237 2.0394 -1.3801 C 0 0 0 0 0 0 6.4695 0.7002 -0.6844 C 0 0 2 0 0 0 7.4260 0.2131 -0.4859 H 0 0 0 0 0 0 5.6853 -0.2271 -1.6364 C 0 0 0 0 0 0 4.2421 0.2487 -1.8619 C 0 0 0 0 0 0 3.4719 0.4639 -0.5417 C 0 0 1 0 0 0 3.3570 -0.5079 -0.0636 H 0 0 0 0 0 0 4.2671 1.3755 0.4321 C 0 0 1 0 0 0 4.3549 2.3188 -0.1002 H 0 0 0 0 0 0 3.4735 1.6994 1.7291 C 0 0 0 0 0 0 1.9421 1.5759 1.6059 C 0 0 0 0 0 0 1.3994 1.9177 0.2019 C 0 0 1 0 0 0 2.0435 0.9646 -0.8038 C 0 0 2 0 0 0 1.0243 -0.0013 -1.3124 C 0 0 2 0 0 0 1.3020 -1.0193 -1.5789 H 0 0 0 0 0 0 1.5631 1.0190 -2.1610 O 0 0 0 0 0 0 -0.2923 0.2520 -0.6339 C 0 0 0 0 0 0 -0.1329 1.6375 0.0229 C 0 0 1 0 0 0 -0.4840 2.3216 -0.7528 H 0 0 0 0 0 0 -1.0354 1.8813 1.2311 C 0 0 0 0 0 0 -1.1341 0.9517 2.3385 C 0 0 0 0 0 0 -1.9458 1.1913 3.3824 C 0 0 0 0 0 0 -2.7724 2.4162 3.4348 C 0 0 0 0 0 0 -3.5179 2.6624 4.3790 O 0 0 0 0 0 0 -2.6532 3.2615 2.3582 O 0 0 0 0 0 0 -1.8098 2.9807 1.3049 C 0 0 0 0 0 0 1.6617 3.4026 -0.1445 C 0 0 0 0 0 0 8.8901 2.4944 -0.2278 O 0 0 0 0 0 0 5.1599 -1.2426 0.9714 H 0 0 0 0 0 0 6.7740 -0.8608 1.5158 H 0 0 0 0 0 0 5.4016 -0.3744 2.4719 H 0 0 0 0 0 0 6.0419 2.0782 2.4973 H 0 0 0 0 0 0 7.4980 1.4275 1.8263 H 0 0 0 0 0 0 5.9298 3.7665 0.6727 H 0 0 0 0 0 0 7.4455 3.8566 1.5173 H 0 0 0 0 0 0 5.9196 2.5401 -1.7236 H 0 0 0 0 0 0 7.4085 1.8442 -2.2799 H 0 0 0 0 0 0 6.2018 -0.2983 -2.5944 H 0 0 0 0 0 0 5.6734 -1.2424 -1.2409 H 0 0 0 0 0 0 3.7208 -0.4815 -2.4818 H 0 0 0 0 0 0 4.2422 1.1744 -2.4379 H 0 0 0 0 0 0 3.7837 1.0683 2.5590 H 0 0 0 0 0 0 3.7235 2.7153 2.0374 H 0 0 0 0 0 0 1.6737 0.5452 1.8392 H 0 0 0 0 0 0 1.4709 2.1944 2.3706 H 0 0 0 0 0 0 -0.4563 -0.5373 0.0985 H 0 0 0 0 0 0 -1.1101 0.2244 -1.3546 H 0 0 0 0 0 0 -0.5477 0.0459 2.3360 H 0 0 0 0 0 0 -2.0171 0.4984 4.2071 H 0 0 0 0 0 0 -1.8439 3.7528 0.5502 H 0 0 0 0 0 0 1.0844 4.0614 0.5043 H 0 0 0 0 0 0 2.7036 3.6940 -0.0413 H 0 0 0 0 0 0 1.3771 3.6231 -1.1741 H 0 0 0 0 0 0 9.3711 3.1131 0.3004 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 14 1 0 0 0 2 3 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 7 1 0 0 0 5 34 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 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 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 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 26 1 0 0 0 26 32 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 31 1 0 0 0 31 32 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 34 60 1 0 0 0 M END > ZINC00607747 > 2_R_14_8_3_1 > 5_R_34_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_24_17_33 > 19_S_22_20_18_12 > 20_R_22_19_23_21 > 24_S_18_26_23_25 > 73.3094 > 6.60816e-05 > 1 > 2_R_14_8_3_1 > 5_R_34_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_24_17_33 > 19_S_22_20_18_12 > 20_R_22_19_23_21 > 24_S_18_26_23_25 > 2_R_14_8_3_1 > 5_R_34_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_24_17_33 > 19_S_22_20_18_12 > 20_R_22_19_23_21 > 24_S_18_26_23_25 > ZINC00607747-91 $$$$ ZINC00608226 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 2.2416 -2.3096 2.6297 C 0 0 0 0 0 0 2.0443 -1.3046 3.7959 C 0 0 1 0 0 0 1.0412 -1.9833 4.7738 C 0 0 0 0 0 0 0.8643 -1.2502 6.1138 C 0 0 0 0 0 0 2.2058 -1.0755 6.8375 C 0 0 2 0 0 0 2.0615 -0.4585 7.7260 H 0 0 0 0 0 0 3.2404 -0.4084 5.9210 C 0 0 0 0 0 0 3.3951 -1.1244 4.5538 C 0 0 2 0 0 0 3.7842 -2.1183 4.7829 H 0 0 0 0 0 0 4.4480 -0.4278 3.6736 C 0 0 0 0 0 0 3.9610 0.9337 3.1632 C 0 0 0 0 0 0 2.5987 0.8548 2.4202 C 0 0 1 0 0 0 2.7683 0.2595 1.5261 H 0 0 0 0 0 0 1.5364 0.0896 3.2669 C 0 0 1 0 0 0 1.3295 0.7208 4.1301 H 0 0 0 0 0 0 0.2141 -0.0138 2.4783 C 0 0 0 0 0 0 -0.3072 1.3556 2.0329 C 0 0 0 0 0 0 0.6967 2.2419 1.2486 C 0 0 1 0 0 0 2.0979 2.2626 1.9381 C 0 0 2 0 0 0 2.9981 2.8411 0.8328 C 0 0 0 0 0 0 2.5178 2.1667 -0.4531 C 0 0 0 0 0 0 1.0127 1.8650 -0.2430 C 0 0 1 0 0 0 0.4848 2.5675 -0.8903 H 0 0 0 0 0 0 0.5114 0.5026 -0.7367 C 0 0 0 0 0 0 -0.8778 0.3444 -1.1139 C 0 0 0 0 0 0 -1.3629 -0.8303 -1.5489 C 0 0 0 0 0 0 -0.4849 -2.0120 -1.6682 C 0 0 0 0 0 0 -0.9013 -3.1016 -2.0519 O 0 0 0 0 0 0 0.8287 -1.8126 -1.3248 O 0 0 0 0 0 0 1.2895 -0.5919 -0.8807 C 0 0 0 0 0 0 2.0951 3.1345 3.0522 O 0 0 0 0 0 0 0.0525 3.6585 1.2201 C 0 0 0 0 0 0 2.6954 -2.3313 7.2637 O 0 0 0 0 0 0 2.8672 -1.9232 1.8281 H 0 0 0 0 0 0 2.7128 -3.2288 2.9794 H 0 0 0 0 0 0 1.2936 -2.6048 2.1806 H 0 0 0 0 0 0 0.0692 -2.1351 4.3082 H 0 0 0 0 0 0 1.3965 -2.9909 4.9959 H 0 0 0 0 0 0 0.1620 -1.7952 6.7450 H 0 0 0 0 0 0 0.4099 -0.2741 5.9432 H 0 0 0 0 0 0 4.2039 -0.3691 6.4304 H 0 0 0 0 0 0 2.9409 0.6283 5.7756 H 0 0 0 0 0 0 5.3739 -0.3007 4.2360 H 0 0 0 0 0 0 4.7106 -1.0629 2.8279 H 0 0 0 0 0 0 3.9005 1.6178 4.0077 H 0 0 0 0 0 0 4.7343 1.3368 2.5124 H 0 0 0 0 0 0 -0.5613 -0.4650 3.0943 H 0 0 0 0 0 0 0.3233 -0.6708 1.6218 H 0 0 0 0 0 0 -0.5899 1.8858 2.9438 H 0 0 0 0 0 0 -1.2353 1.2376 1.4751 H 0 0 0 0 0 0 4.0651 2.7009 0.9916 H 0 0 0 0 0 0 2.8499 3.9180 0.7484 H 0 0 0 0 0 0 3.1226 1.2805 -0.6224 H 0 0 0 0 0 0 2.6784 2.8122 -1.3173 H 0 0 0 0 0 0 -1.5458 1.1898 -1.0378 H 0 0 0 0 0 0 -2.4011 -0.9412 -1.8228 H 0 0 0 0 0 0 2.3382 -0.6514 -0.6408 H 0 0 0 0 0 0 2.9444 3.0879 3.4608 H 0 0 0 0 0 0 -0.9108 3.6415 0.7103 H 0 0 0 0 0 0 -0.1311 4.0465 2.2226 H 0 0 0 0 0 0 0.6722 4.3922 0.7067 H 0 0 0 0 0 0 2.0597 -2.7297 7.8384 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 8 1 0 0 0 2 14 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 7 1 0 0 0 5 33 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 10 11 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 11 46 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 31 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 23 1 0 0 0 22 24 1 0 0 0 24 30 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 29 1 0 0 0 29 30 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC00608226 > 2_R_14_8_3_1 > 5_R_33_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_32 > 19_S_31_18_12_20 > 22_S_18_24_21_23 > 46.2676 > 9.10453e-05 > 1 > 2_R_14_8_3_1 > 5_R_33_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_32 > 19_S_31_18_12_20 > 22_S_18_24_21_23 > 2_R_14_8_3_1 > 5_R_33_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_32 > 19_S_31_18_12_20 > 22_S_18_24_21_23 > ZINC00608226-92 $$$$ ZINC00609316 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -6.8125 -4.4577 -0.0581 C 0 0 0 0 0 0 -5.5206 -3.6711 0.0202 C 0 0 0 0 0 0 -4.3629 -4.1462 -0.6241 C 0 0 0 0 0 0 -3.1592 -3.4155 -0.5593 C 0 0 0 0 0 0 -3.1146 -2.1909 0.1515 C 0 0 0 0 0 0 -4.2743 -1.7243 0.8252 C 0 0 0 0 0 0 -5.4712 -2.4652 0.7446 C 0 0 0 0 0 0 -4.2674 -0.4458 1.6471 C 0 0 0 0 0 0 -1.8790 -1.5009 0.2324 N 0 0 0 0 0 0 -1.6088 -0.2994 -0.3009 C 0 0 0 0 0 0 -2.4433 0.3972 -0.8739 O 0 0 0 0 0 0 -0.1673 0.2014 -0.1596 C 0 0 0 0 0 0 0.4711 0.4399 -1.5362 C 0 0 0 0 0 0 1.9213 0.9337 -1.4049 C 0 0 0 0 0 0 2.0197 2.1145 -0.5241 N 0 0 0 0 0 0 1.3251 2.0306 0.7759 C 0 0 0 0 0 0 -0.1181 1.5246 0.6192 C 0 0 0 0 0 0 3.4265 3.1100 -0.6401 S 0 0 0 0 0 0 3.8017 3.1993 -2.0562 O 0 0 0 0 0 0 3.1932 4.3174 0.1611 O 0 0 0 0 0 0 4.6840 2.1131 0.2077 C 0 0 0 0 0 0 -1.9310 -3.9496 -1.2764 C 0 0 0 0 0 0 -6.8787 -5.1567 0.7759 H 0 0 0 0 0 0 -7.6754 -3.7922 -0.0190 H 0 0 0 0 0 0 -6.8686 -5.0242 -0.9881 H 0 0 0 0 0 0 -4.4026 -5.0748 -1.1749 H 0 0 0 0 0 0 -6.3588 -2.1073 1.2459 H 0 0 0 0 0 0 -4.3501 0.4217 0.9919 H 0 0 0 0 0 0 -5.1041 -0.4205 2.3451 H 0 0 0 0 0 0 -3.3503 -0.3558 2.2285 H 0 0 0 0 0 0 -1.1016 -2.0287 0.5910 H 0 0 0 0 0 0 0.4187 -0.5454 0.3772 H 0 0 0 0 0 0 0.4458 -0.4745 -2.1305 H 0 0 0 0 0 0 -0.1102 1.1778 -2.0933 H 0 0 0 0 0 0 2.5615 0.1438 -1.0122 H 0 0 0 0 0 0 2.3058 1.1855 -2.3945 H 0 0 0 0 0 0 1.3113 3.0158 1.2449 H 0 0 0 0 0 0 1.8910 1.3764 1.4392 H 0 0 0 0 0 0 -0.7103 2.2831 0.1027 H 0 0 0 0 0 0 -0.5747 1.4036 1.6025 H 0 0 0 0 0 0 4.8057 1.1701 -0.3176 H 0 0 0 0 0 0 5.6182 2.6704 0.1831 H 0 0 0 0 0 0 4.3788 1.9547 1.2382 H 0 0 0 0 0 0 -1.1428 -4.1844 -0.5614 H 0 0 0 0 0 0 -2.1596 -4.8570 -1.8357 H 0 0 0 0 0 0 -1.5544 -3.2097 -1.9835 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 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 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 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 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC00609316 > -55.705 > 5.18554e-05 > 1 > ZINC00609316-93 $$$$ ZINC00621885 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.0627 0.2290 -2.4487 C 0 0 0 0 0 0 0.9111 -0.2831 -1.2534 C 0 0 1 0 0 0 2.3512 0.3000 -1.3641 C 0 0 0 0 0 0 2.4144 1.8305 -1.2018 C 0 0 0 0 0 0 1.7753 2.2856 0.1158 C 0 0 2 0 0 0 2.3775 1.9353 0.9549 H 0 0 0 0 0 0 0.3388 1.7566 0.2496 C 0 0 0 0 0 0 0.2534 0.2207 0.0749 C 0 0 2 0 0 0 -0.8079 -0.0308 0.0329 H 0 0 0 0 0 0 0.8135 -0.4852 1.3241 C 0 0 0 0 0 0 0.6666 -1.9990 1.2163 C 0 0 0 0 0 0 1.4329 -2.5471 -0.0099 C 0 0 2 0 0 0 2.4752 -2.2506 0.1056 H 0 0 0 0 0 0 0.9058 -1.8600 -1.3019 C 0 0 2 0 0 0 -0.1386 -2.1657 -1.3901 H 0 0 0 0 0 0 1.6373 -2.4383 -2.5345 C 0 0 0 0 0 0 1.4822 -3.9576 -2.6176 C 0 0 0 0 0 0 2.0114 -4.7218 -1.3813 C 0 0 2 0 0 0 1.4096 -4.1167 -0.0736 C 0 0 1 0 0 0 2.3036 -4.7226 1.0247 C 0 0 0 0 0 0 3.6901 -4.9105 0.3944 C 0 0 0 0 0 0 3.5401 -4.6044 -1.1129 C 0 0 1 0 0 0 3.8401 -3.5658 -1.2444 H 0 0 0 0 0 0 4.4762 -5.4087 -2.0208 C 0 0 0 0 0 0 5.3782 -6.3306 -1.6764 C 0 0 0 0 0 0 6.0899 -6.7432 -2.8820 C 0 0 0 0 0 0 6.9862 -7.5791 -2.9460 O 0 0 0 0 0 0 5.5968 -6.0331 -3.9129 O 0 0 0 0 0 0 4.5525 -5.1659 -3.5031 C 0 0 0 0 0 0 0.0733 -4.5481 0.0956 O 0 0 0 0 0 0 1.6290 -6.2174 -1.5648 C 0 0 0 0 0 0 1.7473 3.6948 0.1590 O 0 0 0 0 0 0 -0.0954 1.3051 -2.4320 H 0 0 0 0 0 0 0.5307 0.0203 -3.4091 H 0 0 0 0 0 0 -0.9267 -0.2293 -2.4603 H 0 0 0 0 0 0 2.9996 -0.1533 -0.6155 H 0 0 0 0 0 0 2.7908 0.0499 -2.3291 H 0 0 0 0 0 0 3.4544 2.1552 -1.2441 H 0 0 0 0 0 0 1.9166 2.3130 -2.0435 H 0 0 0 0 0 0 -0.3019 2.2524 -0.4789 H 0 0 0 0 0 0 -0.0679 2.0442 1.2199 H 0 0 0 0 0 0 1.8626 -0.2366 1.4812 H 0 0 0 0 0 0 0.2835 -0.1379 2.2121 H 0 0 0 0 0 0 -0.3945 -2.2403 1.1460 H 0 0 0 0 0 0 1.0218 -2.4463 2.1430 H 0 0 0 0 0 0 1.2329 -2.0218 -3.4549 H 0 0 0 0 0 0 2.6934 -2.1758 -2.5263 H 0 0 0 0 0 0 0.4185 -4.1762 -2.7277 H 0 0 0 0 0 0 1.9374 -4.3182 -3.5354 H 0 0 0 0 0 0 1.9190 -5.6994 1.3226 H 0 0 0 0 0 0 2.3607 -4.1305 1.9360 H 0 0 0 0 0 0 4.0065 -5.9346 0.5877 H 0 0 0 0 0 0 4.4301 -4.2520 0.8506 H 0 0 0 0 0 0 5.6106 -6.7182 -0.6973 H 0 0 0 0 0 0 3.6296 -5.4485 -4.0058 H 0 0 0 0 0 0 4.7923 -4.1258 -3.7250 H 0 0 0 0 0 0 -0.2722 -4.1389 0.8728 H 0 0 0 0 0 0 2.0638 -6.6382 -2.4706 H 0 0 0 0 0 0 1.9579 -6.8376 -0.7320 H 0 0 0 0 0 0 0.5500 -6.3484 -1.6516 H 0 0 0 0 0 0 2.6344 4.0218 0.1494 H 0 0 0 0 0 0 1 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 14 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 32 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 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 11 45 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 30 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 23 1 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC00621885 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_S_19_22_17_31 > 19_R_30_18_12_20 > 22_S_18_24_21_23 > 41.1727 > 0.000103585 > 1 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_S_19_22_17_31 > 19_R_30_18_12_20 > 22_S_18_24_21_23 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_S_19_22_17_31 > 19_R_30_18_12_20 > 22_S_18_24_21_23 > ZINC00621885-94 $$$$ ZINC00625064 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.4522 3.7084 -1.0270 C 0 0 0 0 0 0 8.0582 3.1126 -1.1346 C 0 0 0 0 0 0 7.7999 2.2234 -1.9436 O 0 0 0 0 0 0 7.1909 3.6740 -0.2748 O 0 0 0 0 0 0 5.8458 3.2166 -0.2115 C 0 0 2 0 0 0 5.8123 2.1464 -0.4223 H 0 0 0 0 0 0 4.9839 3.9648 -1.2399 C 0 0 0 0 0 0 3.5000 3.5805 -1.1041 C 0 0 0 0 0 0 2.9038 3.7801 0.3282 C 0 0 1 0 0 0 1.4282 3.2146 0.3250 C 0 0 2 0 0 0 0.9581 3.6113 -0.5758 H 0 0 0 0 0 0 0.5215 3.6863 1.4904 C 0 0 0 0 0 0 -0.9325 3.2327 1.2961 C 0 0 0 0 0 0 -1.0868 1.6976 1.1891 C 0 0 2 0 0 0 -0.0724 1.0929 0.1821 C 0 0 2 0 0 0 -0.0052 0.0207 0.3806 H 0 0 0 0 0 0 1.3716 1.6619 0.2244 C 0 0 2 0 0 0 1.8160 1.3563 -0.7217 H 0 0 0 0 0 0 2.2231 0.9881 1.3167 C 0 0 0 0 0 0 3.6519 1.5160 1.3243 C 0 0 0 0 0 0 4.6064 0.7431 1.3832 O 0 0 0 0 0 0 3.8271 3.0507 1.3830 C 0 0 1 0 0 0 5.3176 3.4588 1.2137 C 0 0 0 0 0 0 3.4779 3.4549 2.6972 O 0 0 0 0 0 0 -0.7402 1.2145 -1.2007 C 0 0 0 0 0 0 -2.2396 1.0201 -0.9605 C 0 0 0 0 0 0 -2.4213 1.3896 0.4998 C 0 0 0 0 0 0 -3.5169 1.4476 1.0532 O 0 0 0 0 0 0 -1.0445 1.0347 2.5839 C 0 0 0 0 0 0 2.8655 5.3146 0.5860 C 0 0 0 0 0 0 9.4220 4.7774 -1.2351 H 0 0 0 0 0 0 9.8494 3.5569 -0.0239 H 0 0 0 0 0 0 10.1225 3.2326 -1.7426 H 0 0 0 0 0 0 5.1196 5.0407 -1.1351 H 0 0 0 0 0 0 5.3259 3.7230 -2.2473 H 0 0 0 0 0 0 3.4259 2.5420 -1.4197 H 0 0 0 0 0 0 2.9194 4.1465 -1.8338 H 0 0 0 0 0 0 0.8971 3.3319 2.4494 H 0 0 0 0 0 0 0.5024 4.7724 1.5587 H 0 0 0 0 0 0 -1.5431 3.6075 2.1192 H 0 0 0 0 0 0 -1.3251 3.7203 0.4015 H 0 0 0 0 0 0 1.8091 1.1700 2.3050 H 0 0 0 0 0 0 2.2486 -0.0918 1.1727 H 0 0 0 0 0 0 5.4491 4.5102 1.4694 H 0 0 0 0 0 0 5.9456 2.9114 1.9183 H 0 0 0 0 0 0 4.0282 2.9748 3.2991 H 0 0 0 0 0 0 -0.5708 2.2024 -1.6300 H 0 0 0 0 0 0 -0.3462 0.4822 -1.9063 H 0 0 0 0 0 0 -2.5347 -0.0200 -1.0982 H 0 0 0 0 0 0 -2.8510 1.6484 -1.6080 H 0 0 0 0 0 0 -0.1353 1.2759 3.1294 H 0 0 0 0 0 0 -1.8776 1.3706 3.2033 H 0 0 0 0 0 0 -1.1147 -0.0513 2.5149 H 0 0 0 0 0 0 2.5371 5.5593 1.5956 H 0 0 0 0 0 0 3.8375 5.7905 0.4802 H 0 0 0 0 0 0 2.1885 5.8157 -0.1061 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 5 6 1 0 0 0 5 23 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 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 17 1 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 27 1 0 0 0 14 15 1 0 0 0 14 29 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 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 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 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 26 49 1 0 0 0 26 50 1 0 0 0 27 28 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 30 56 1 0 0 0 M END > ZINC00625064 > 5_R_4_23_7_6 > 9_S_22_10_8_30 > 10_R_9_17_12_11 > 14_R_27_15_13_29 > 15_S_14_17_25_16 > 17_R_15_10_19_18 > 22_R_24_20_9_23 > 39.2066 > 9.90216e-05 > 1 > 5_R_4_23_7_6 > 9_S_22_10_8_30 > 10_R_9_17_12_11 > 14_R_27_15_13_29 > 15_S_14_17_25_16 > 17_R_15_10_19_18 > 22_R_24_20_9_23 > 5_R_4_23_7_6 > 9_S_22_10_8_30 > 10_R_9_17_12_11 > 14_R_27_15_13_29 > 15_S_14_17_25_16 > 17_R_15_10_19_18 > 22_R_24_20_9_23 > ZINC00625064-95 $$$$ ZINC00629093 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.0378 5.4860 0.8329 C 0 0 0 0 0 0 -2.8163 5.3071 -0.6868 C 0 0 0 0 0 0 -2.6404 3.8094 -1.0312 C 0 0 0 0 0 0 -1.2876 3.2739 -0.5925 C 0 0 0 0 0 0 -0.1887 4.0301 -0.3836 C 0 0 0 0 0 0 1.1248 3.4361 0.1108 C 0 0 2 0 0 0 1.9004 3.7166 -0.6038 H 0 0 0 0 0 0 1.0457 1.9169 0.0883 C 0 0 0 0 0 0 -0.1103 1.2543 -0.1506 C 0 0 0 0 0 0 -1.2901 1.9119 -0.4054 O 0 0 0 0 0 0 -0.2684 -0.1180 -0.1745 N 0 0 0 0 0 0 2.2740 1.2233 0.3129 C 0 0 0 0 0 0 3.2532 0.6240 0.4663 N 0 0 0 0 0 0 1.5130 3.9522 1.4936 C 0 0 0 0 0 0 0.7645 3.5808 2.6284 C 0 0 0 0 0 0 1.1235 4.0590 3.9009 C 0 0 0 0 0 0 2.2343 4.9243 4.0599 C 0 0 0 0 0 0 2.9823 5.3100 2.9235 C 0 0 0 0 0 0 2.6166 4.8155 1.6462 C 0 0 0 0 0 0 4.0466 6.1625 3.1343 O 0 0 0 0 0 0 4.7527 6.6534 2.0051 C 0 0 0 0 0 0 2.6382 5.4309 5.2783 O 0 0 0 0 0 0 1.9245 5.0458 6.4426 C 0 0 0 0 0 0 -0.2346 5.4822 -0.6838 C 0 0 0 0 0 0 0.7529 6.2144 -0.6310 O 0 0 0 0 0 0 -1.5634 6.0869 -1.1586 C 0 0 0 0 0 0 -4.0543 5.8549 -1.4209 C 0 0 0 0 0 0 -3.1593 6.5382 1.0939 H 0 0 0 0 0 0 -3.9356 4.9646 1.1672 H 0 0 0 0 0 0 -2.2069 5.1029 1.4264 H 0 0 0 0 0 0 -3.4325 3.2110 -0.5782 H 0 0 0 0 0 0 -2.7153 3.6549 -2.1086 H 0 0 0 0 0 0 0.4873 -0.7688 0.0013 H 0 0 0 0 0 0 -1.1708 -0.5376 -0.3532 H 0 0 0 0 0 0 -0.0903 2.9267 2.5302 H 0 0 0 0 0 0 0.5264 3.7481 4.7435 H 0 0 0 0 0 0 3.1671 5.1007 0.7633 H 0 0 0 0 0 0 5.2494 5.8465 1.4648 H 0 0 0 0 0 0 4.0926 7.1939 1.3251 H 0 0 0 0 0 0 5.5228 7.3488 2.3383 H 0 0 0 0 0 0 2.3778 5.5193 7.3134 H 0 0 0 0 0 0 0.8837 5.3686 6.3969 H 0 0 0 0 0 0 1.9646 3.9667 6.5964 H 0 0 0 0 0 0 -1.6132 7.1234 -0.8238 H 0 0 0 0 0 0 -1.5307 6.1155 -2.2477 H 0 0 0 0 0 0 -3.9556 5.7586 -2.5030 H 0 0 0 0 0 0 -4.9603 5.3225 -1.1281 H 0 0 0 0 0 0 -4.2116 6.9121 -1.2023 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 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 24 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 33 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 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 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 M END > ZINC00629093 > 6_S_5_8_14_7 > 44.8819 > 8.47366e-05 > 1 > 6_S_5_8_14_7 > 6_S_5_8_14_7 > ZINC00629093-96 $$$$ ZINC00629094 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.0227 -0.1406 2.3467 C 0 0 0 0 0 0 2.3526 -0.0092 0.8422 C 0 0 0 0 0 0 2.5053 1.4826 0.4593 C 0 0 0 0 0 0 1.1707 2.2009 0.3245 C 0 0 0 0 0 0 -0.0167 1.6005 0.0918 C 0 0 0 0 0 0 -1.3187 2.3844 -0.0207 C 0 0 1 0 0 0 -2.0097 1.9753 0.7185 H 0 0 0 0 0 0 -1.0858 3.8350 0.3745 C 0 0 0 0 0 0 0.1505 4.3334 0.6095 C 0 0 0 0 0 0 1.2814 3.5576 0.5189 O 0 0 0 0 0 0 0.4456 5.6365 0.9611 N 0 0 0 0 0 0 -2.2561 4.6432 0.5079 C 0 0 0 0 0 0 -3.1799 5.3274 0.6491 N 0 0 0 0 0 0 -1.9542 2.2704 -1.4037 C 0 0 0 0 0 0 -1.3820 2.9310 -2.5094 C 0 0 0 0 0 0 -1.9715 2.8228 -3.7815 C 0 0 0 0 0 0 -3.1398 2.0440 -3.9721 C 0 0 0 0 0 0 -3.7112 1.3682 -2.8692 C 0 0 0 0 0 0 -3.1143 1.4916 -1.5895 C 0 0 0 0 0 0 -4.8407 0.6141 -3.1133 O 0 0 0 0 0 0 -5.3769 -0.1617 -2.0525 C 0 0 0 0 0 0 -3.7656 1.8938 -5.1927 O 0 0 0 0 0 0 -3.2386 2.5852 -6.3142 C 0 0 0 0 0 0 -0.0811 0.1218 0.0203 C 0 0 0 0 0 0 -1.1355 -0.5127 0.0191 O 0 0 0 0 0 0 1.2425 -0.6498 -0.0278 C 0 0 0 0 0 0 3.6815 -0.7410 0.5767 C 0 0 0 0 0 0 1.8886 -1.1847 2.6331 H 0 0 0 0 0 0 2.8247 0.2638 2.9656 H 0 0 0 0 0 0 1.1105 0.3895 2.6224 H 0 0 0 0 0 0 3.1311 2.0076 1.1826 H 0 0 0 0 0 0 3.0099 1.5744 -0.5037 H 0 0 0 0 0 0 1.3994 5.9321 1.1205 H 0 0 0 0 0 0 -0.2581 6.3557 1.0755 H 0 0 0 0 0 0 -0.4873 3.5254 -2.3900 H 0 0 0 0 0 0 -1.5044 3.3472 -4.6000 H 0 0 0 0 0 0 -3.5276 0.9807 -0.7336 H 0 0 0 0 0 0 -4.6442 -0.8721 -1.6669 H 0 0 0 0 0 0 -5.7337 0.4702 -1.2383 H 0 0 0 0 0 0 -6.2278 -0.7341 -2.4215 H 0 0 0 0 0 0 -3.2467 3.6646 -6.1573 H 0 0 0 0 0 0 -2.2235 2.2582 -6.5429 H 0 0 0 0 0 0 -3.8564 2.3750 -7.1871 H 0 0 0 0 0 0 1.0609 -1.6792 0.2825 H 0 0 0 0 0 0 1.5577 -0.6901 -1.0706 H 0 0 0 0 0 0 3.9659 -0.6891 -0.4751 H 0 0 0 0 0 0 4.4983 -0.3091 1.1565 H 0 0 0 0 0 0 3.6147 -1.7970 0.8426 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 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 24 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 33 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 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 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 M END > ZINC00629094 > 6_R_5_8_14_7 > 44.7292 > 6.2658e-05 > 1 > 6_R_5_8_14_7 > 6_R_5_8_14_7 > ZINC00629094-97 $$$$ ZINC00632629 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.8826 -0.1134 2.6555 C 0 0 0 0 0 0 -1.4413 -0.5680 1.2583 C 0 0 0 0 0 0 -0.2356 0.0820 0.8797 O 0 0 0 0 0 0 -0.2726 1.2930 0.2700 C 0 0 0 0 0 0 -1.3273 1.8519 -0.0360 O 0 0 0 0 0 0 1.0801 1.8826 0.0136 C 0 0 0 0 0 0 2.2210 1.1493 -0.1333 C 0 0 0 0 0 0 3.4353 1.7342 -0.4010 O 0 0 0 0 0 0 3.5129 3.0746 -0.6846 C 0 0 0 0 0 0 2.4513 3.9002 -0.5666 C 0 0 0 0 0 0 1.0970 3.4134 -0.0646 C 0 0 2 0 0 0 0.3725 3.6956 -0.8293 H 0 0 0 0 0 0 0.7332 4.0535 1.2809 C 0 0 0 0 0 0 1.5443 3.7874 2.4064 C 0 0 0 0 0 0 1.2598 4.3477 3.6644 C 0 0 0 0 0 0 0.1336 5.1936 3.7902 C 0 0 0 0 0 0 -0.6818 5.4649 2.6756 C 0 0 0 0 0 0 -0.3936 4.9005 1.4088 C 0 0 0 0 0 0 -1.1614 5.1278 0.2870 O 0 0 0 0 0 0 -2.2046 6.0861 0.3590 C 0 0 0 0 0 0 2.1114 4.0262 4.6983 O 0 0 0 0 0 0 1.8520 4.5865 5.9769 C 0 0 0 0 0 0 2.5838 5.3220 -0.9762 C 0 0 0 0 0 0 1.6360 6.0979 -1.0817 O 0 0 0 0 0 0 3.9857 5.8503 -1.2932 C 0 0 0 0 0 0 4.8408 4.7826 -1.9939 C 0 0 0 0 0 0 4.8917 3.4821 -1.1775 C 0 0 0 0 0 0 2.3510 -0.2254 -0.0723 N 0 0 0 0 0 0 -2.7869 -0.6366 2.9655 H 0 0 0 0 0 0 -1.1081 -0.3120 3.3964 H 0 0 0 0 0 0 -2.0963 0.9561 2.6715 H 0 0 0 0 0 0 -2.2315 -0.3935 0.5260 H 0 0 0 0 0 0 -1.2596 -1.6427 1.2664 H 0 0 0 0 0 0 2.4030 3.1395 2.3079 H 0 0 0 0 0 0 -0.1298 5.6484 4.7321 H 0 0 0 0 0 0 -1.5316 6.1126 2.8212 H 0 0 0 0 0 0 -2.9866 5.7712 1.0507 H 0 0 0 0 0 0 -1.8268 7.0654 0.6559 H 0 0 0 0 0 0 -2.6594 6.1933 -0.6256 H 0 0 0 0 0 0 1.8956 5.6761 5.9508 H 0 0 0 0 0 0 0.8804 4.2717 6.3601 H 0 0 0 0 0 0 2.6104 4.2433 6.6804 H 0 0 0 0 0 0 3.8989 6.7391 -1.9185 H 0 0 0 0 0 0 4.4531 6.1602 -0.3587 H 0 0 0 0 0 0 4.4205 4.5772 -2.9800 H 0 0 0 0 0 0 5.8499 5.1590 -2.1634 H 0 0 0 0 0 0 5.3232 2.6757 -1.7721 H 0 0 0 0 0 0 5.5347 3.6113 -0.3060 H 0 0 0 0 0 0 1.5935 -0.7739 0.3162 H 0 0 0 0 0 0 3.2665 -0.6481 -0.0251 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 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 34 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 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 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 > ZINC00632629 > 11_S_6_10_13_12 > 32.7427 > 7.65589e-05 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC00632629-98 $$$$ ZINC00662884 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.1112 0.3430 -4.8629 C 0 0 0 0 0 0 -0.0569 -0.6711 -3.7192 C 0 0 0 0 0 0 -0.0493 0.0414 -2.4909 O 0 0 0 0 0 0 -0.0017 -0.6885 -1.3205 C 0 0 0 0 0 0 0.0389 -2.1030 -1.2530 C 0 0 0 0 0 0 0.0856 -2.7614 -0.0051 C 0 0 0 0 0 0 0.0909 -2.0014 1.1856 C 0 0 0 0 0 0 0.0512 -0.5965 1.1267 C 0 0 0 0 0 0 0.0053 0.0488 -0.1213 C 0 0 0 0 0 0 -0.0343 1.4065 -0.1962 O 0 0 0 0 0 0 0.1258 -4.2875 0.0524 C 0 0 1 0 0 0 -1.1152 -4.8514 0.7368 C 0 0 0 0 0 0 -1.0629 -5.4680 1.9399 C 0 0 0 0 0 0 -2.2587 -6.0482 2.6765 C 0 0 0 0 0 0 -3.4347 -6.3202 1.7243 C 0 0 0 0 0 0 -3.6832 -5.1330 0.7787 C 0 0 0 0 0 0 -2.4100 -4.7504 0.0197 C 0 0 0 0 0 0 -2.5104 -4.3883 -1.1516 O 0 0 0 0 0 0 0.1205 -5.6784 2.6081 O 0 0 0 0 0 0 1.3106 -5.4249 1.9674 C 0 0 0 0 0 0 1.3720 -4.7962 0.7712 C 0 0 0 0 0 0 2.6843 -4.6215 0.0974 C 0 0 0 0 0 0 2.8093 -4.1232 -1.0199 O 0 0 0 0 0 0 3.9426 -5.1451 0.7991 C 0 0 0 0 0 0 3.7889 -5.1673 2.3295 C 0 0 0 0 0 0 2.5135 -5.9097 2.7562 C 0 0 0 0 0 0 -0.1187 -0.1605 -5.8296 H 0 0 0 0 0 0 -1.0094 0.9571 -4.7975 H 0 0 0 0 0 0 0.7532 1.0068 -4.8371 H 0 0 0 0 0 0 0.8435 -1.2809 -3.8117 H 0 0 0 0 0 0 -0.9246 -1.3308 -3.7720 H 0 0 0 0 0 0 0.0339 -2.7047 -2.1488 H 0 0 0 0 0 0 0.1255 -2.4902 2.1484 H 0 0 0 0 0 0 0.0556 -0.0120 2.0348 H 0 0 0 0 0 0 -0.0586 1.6399 -1.1148 H 0 0 0 0 0 0 0.1515 -4.6891 -0.9627 H 0 0 0 0 0 0 -1.9666 -6.9641 3.1922 H 0 0 0 0 0 0 -2.5578 -5.3349 3.4457 H 0 0 0 0 0 0 -3.2245 -7.2121 1.1314 H 0 0 0 0 0 0 -4.3365 -6.5401 2.2966 H 0 0 0 0 0 0 -4.4680 -5.3748 0.0616 H 0 0 0 0 0 0 -4.0208 -4.2622 1.3409 H 0 0 0 0 0 0 4.7915 -4.5237 0.5131 H 0 0 0 0 0 0 4.1441 -6.1491 0.4260 H 0 0 0 0 0 0 3.7557 -4.1418 2.7016 H 0 0 0 0 0 0 4.6632 -5.6305 2.7877 H 0 0 0 0 0 0 2.3331 -5.7739 3.8235 H 0 0 0 0 0 0 2.6249 -6.9815 2.5868 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 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 21 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 2 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 22 23 2 0 0 0 22 24 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 M END > ZINC00662884 > 8.21845 > 5.79368e-05 > 1 > 11_ANR_6_12_21_36 > 11_ANR_6_12_21_36 > ZINC00662884-99 $$$$ ZINC00670889 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.6764 7.6253 0.5769 C 0 0 0 0 0 0 -5.4009 7.6946 1.9411 C 0 0 0 0 0 0 -4.4951 8.3725 2.9957 C 0 0 0 0 0 0 -3.3660 7.4647 3.4549 C 0 0 0 0 0 0 -3.3705 6.1195 3.3671 C 0 0 0 0 0 0 -2.1726 5.2788 3.7856 C 0 0 2 0 0 0 -2.5536 4.4983 4.4474 H 0 0 0 0 0 0 -1.1851 6.1330 4.5878 C 0 0 0 0 0 0 -1.2848 7.4941 4.6112 C 0 0 0 0 0 0 -2.2972 8.1608 3.9620 O 0 0 0 0 0 0 -0.4633 8.3895 5.2694 N 0 0 0 0 0 0 -0.1422 5.3406 5.3173 C 0 0 0 0 0 0 -0.2658 4.1440 5.5867 O 0 0 0 0 0 0 0.9529 6.0518 5.6652 O 0 0 0 0 0 0 2.0182 5.3956 6.3319 C 0 0 0 0 0 0 -1.4988 4.6315 2.5756 C 0 0 0 0 0 0 -0.9383 5.4322 1.5577 C 0 0 0 0 0 0 -0.3211 4.8298 0.4465 C 0 0 0 0 0 0 -0.2588 3.4267 0.3452 C 0 0 0 0 0 0 -0.8163 2.6097 1.3600 C 0 0 0 0 0 0 -1.4320 3.2264 2.4673 C 0 0 0 0 0 0 -0.7988 1.2321 1.3431 O 0 0 0 0 0 0 -0.2122 0.5829 0.2255 C 0 0 0 0 0 0 -4.5826 5.4239 2.8698 C 0 0 0 0 0 0 -4.6970 4.1997 2.8321 O 0 0 0 0 0 0 -5.7830 6.2776 2.4376 C 0 0 0 0 0 0 -6.6841 8.5272 1.7627 C 0 0 0 0 0 0 -5.2988 7.1422 -0.1775 H 0 0 0 0 0 0 -4.4325 8.6215 0.2059 H 0 0 0 0 0 0 -3.7415 7.0659 0.6269 H 0 0 0 0 0 0 -5.0745 8.6375 3.8814 H 0 0 0 0 0 0 -4.0785 9.3040 2.6097 H 0 0 0 0 0 0 0.4148 8.0708 5.6606 H 0 0 0 0 0 0 -0.5431 9.3830 5.1079 H 0 0 0 0 0 0 1.6832 4.9784 7.2825 H 0 0 0 0 0 0 2.4188 4.5865 5.7196 H 0 0 0 0 0 0 2.8237 6.1013 6.5337 H 0 0 0 0 0 0 -0.9800 6.5100 1.6271 H 0 0 0 0 0 0 0.1066 5.4451 -0.3312 H 0 0 0 0 0 0 0.2228 3.0012 -0.5212 H 0 0 0 0 0 0 -1.8599 2.6059 3.2418 H 0 0 0 0 0 0 -0.2896 -0.4964 0.3557 H 0 0 0 0 0 0 0.8465 0.8287 0.1328 H 0 0 0 0 0 0 -0.7273 0.8410 -0.7008 H 0 0 0 0 0 0 -6.3318 5.7394 1.6644 H 0 0 0 0 0 0 -6.4499 6.3504 3.2966 H 0 0 0 0 0 0 -7.2429 8.6089 2.6959 H 0 0 0 0 0 0 -6.4591 9.5407 1.4280 H 0 0 0 0 0 0 -7.3500 8.0790 1.0239 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 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 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 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 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 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 23 1 0 0 0 23 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 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00670889 > 6_R_8_5_16_7 > 39.5806 > 8.00158e-05 > 1 > 6_R_8_5_16_7 > 6_R_8_5_16_7 > ZINC00670889-100 $$$$ ZINC00670891 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.0181 1.5174 -0.1998 C 0 0 0 0 0 0 0.1724 -0.0081 -0.0551 C 0 0 0 0 0 0 -1.1881 -0.6234 0.3507 C 0 0 0 0 0 0 -1.2344 -2.1320 0.1607 C 0 0 0 0 0 0 -0.4392 -2.8367 -0.6696 C 0 0 0 0 0 0 -0.5479 -4.3485 -0.8066 C 0 0 1 0 0 0 0.4608 -4.7479 -0.6836 H 0 0 0 0 0 0 -1.4109 -4.9195 0.3238 C 0 0 0 0 0 0 -2.1673 -4.1055 1.1164 C 0 0 0 0 0 0 -2.1592 -2.7378 0.9745 O 0 0 0 0 0 0 -2.9993 -4.4760 2.1559 N 0 0 0 0 0 0 -1.3307 -6.4104 0.4615 C 0 0 0 0 0 0 -0.4041 -7.0841 0.0062 O 0 0 0 0 0 0 -2.3629 -6.9620 1.1371 O 0 0 0 0 0 0 -2.4064 -8.3696 1.3008 C 0 0 0 0 0 0 -1.0819 -4.7444 -2.1831 C 0 0 0 0 0 0 -2.3905 -4.3865 -2.5715 C 0 0 0 0 0 0 -2.8749 -4.7548 -3.8397 C 0 0 0 0 0 0 -2.0572 -5.4811 -4.7267 C 0 0 0 0 0 0 -0.7408 -5.8471 -4.3509 C 0 0 0 0 0 0 -0.2684 -5.4716 -3.0775 C 0 0 0 0 0 0 0.1258 -6.5564 -5.1536 O 0 0 0 0 0 0 -0.3148 -6.9296 -6.4501 C 0 0 0 0 0 0 0.6155 -2.1345 -1.4379 C 0 0 0 0 0 0 1.4917 -2.7122 -2.0798 O 0 0 0 0 0 0 0.6149 -0.6012 -1.4160 C 0 0 0 0 0 0 1.2286 -0.2842 1.0393 C 0 0 0 0 0 0 0.9615 1.9881 -0.4797 H 0 0 0 0 0 0 -0.7136 1.7763 -0.9663 H 0 0 0 0 0 0 -0.3118 1.9757 0.7335 H 0 0 0 0 0 0 -1.4326 -0.3787 1.3855 H 0 0 0 0 0 0 -1.9891 -0.2046 -0.2602 H 0 0 0 0 0 0 -3.2318 -5.4523 2.2918 H 0 0 0 0 0 0 -3.6134 -3.8063 2.5961 H 0 0 0 0 0 0 -1.5340 -8.7237 1.8517 H 0 0 0 0 0 0 -3.2997 -8.6535 1.8567 H 0 0 0 0 0 0 -2.4330 -8.8717 0.3327 H 0 0 0 0 0 0 -3.0261 -3.8301 -1.8972 H 0 0 0 0 0 0 -3.8770 -4.4801 -4.1341 H 0 0 0 0 0 0 -2.4634 -5.7459 -5.6903 H 0 0 0 0 0 0 0.7360 -5.7471 -2.7890 H 0 0 0 0 0 0 0.4829 -7.4711 -6.9584 H 0 0 0 0 0 0 -1.1821 -7.5893 -6.4014 H 0 0 0 0 0 0 -0.5574 -6.0552 -7.0555 H 0 0 0 0 0 0 -0.0551 -0.2665 -2.2079 H 0 0 0 0 0 0 1.6114 -0.2465 -1.6807 H 0 0 0 0 0 0 0.9452 0.1721 1.9886 H 0 0 0 0 0 0 1.3660 -1.3496 1.2273 H 0 0 0 0 0 0 2.2020 0.1227 0.7622 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 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 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 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 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 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 23 1 0 0 0 23 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 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00670891 > 6_S_8_5_16_7 > 39.5582 > 9.57466e-05 > 1 > 6_S_8_5_16_7 > 6_S_8_5_16_7 > ZINC00670891-101 $$$$ ZINC00682747 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.0620 -6.8883 1.1952 C 0 0 0 0 0 0 -1.7864 -6.2015 0.0301 C 0 0 0 0 0 0 -1.5670 -4.7977 0.0634 O 0 0 0 0 0 0 -0.4766 -4.2612 -0.5388 C 0 0 0 0 0 0 0.3273 -4.9358 -1.1842 O 0 0 0 0 0 0 -0.3437 -2.7831 -0.3409 C 0 0 0 0 0 0 -1.3931 -1.9427 -0.1113 C 0 0 0 0 0 0 -1.2231 -0.5858 0.0250 O 0 0 0 0 0 0 -0.0102 -0.0100 -0.2585 C 0 0 0 0 0 0 1.1031 -0.7414 -0.4775 C 0 0 0 0 0 0 1.0971 -2.2643 -0.4028 C 0 0 1 0 0 0 1.5210 -2.6132 -1.3451 H 0 0 0 0 0 0 1.9256 -2.7764 0.7822 C 0 0 0 0 0 0 1.5423 -2.4185 2.0930 C 0 0 0 0 0 0 2.2730 -2.8704 3.2056 C 0 0 0 0 0 0 3.4074 -3.6950 3.0232 C 0 0 0 0 0 0 3.7858 -4.0504 1.7140 C 0 0 0 0 0 0 3.0589 -3.6010 0.5826 C 0 0 0 0 0 0 3.3943 -3.9321 -0.7134 O 0 0 0 0 0 0 4.5873 -4.6651 -0.9406 C 0 0 0 0 0 0 4.1818 -4.1867 4.0520 O 0 0 0 0 0 0 3.8367 -3.8273 5.3814 C 0 0 0 0 0 0 2.3702 -0.0551 -0.8437 C 0 0 0 0 0 0 3.4238 -0.6425 -1.0800 O 0 0 0 0 0 0 2.3579 1.4713 -0.9830 C 0 0 0 0 0 0 1.3131 2.1261 -0.0650 C 0 0 0 0 0 0 -0.0767 1.5070 -0.2723 C 0 0 0 0 0 0 -2.7310 -2.2753 -0.0113 N 0 0 0 0 0 0 -1.3907 -6.4874 2.1540 H 0 0 0 0 0 0 -1.2568 -7.9605 1.1943 H 0 0 0 0 0 0 0.0174 -6.7478 1.1246 H 0 0 0 0 0 0 -2.8584 -6.3798 0.1132 H 0 0 0 0 0 0 -1.4751 -6.6277 -0.9251 H 0 0 0 0 0 0 0.6765 -1.7916 2.2495 H 0 0 0 0 0 0 1.9412 -2.5711 4.1875 H 0 0 0 0 0 0 4.6530 -4.6821 1.6059 H 0 0 0 0 0 0 5.4597 -4.1368 -0.5535 H 0 0 0 0 0 0 4.5346 -5.6587 -0.4941 H 0 0 0 0 0 0 4.7291 -4.7933 -2.0134 H 0 0 0 0 0 0 4.5455 -4.2833 6.0725 H 0 0 0 0 0 0 3.8828 -2.7472 5.5271 H 0 0 0 0 0 0 2.8413 -4.1867 5.6455 H 0 0 0 0 0 0 3.3533 1.8550 -0.7584 H 0 0 0 0 0 0 2.1509 1.7140 -2.0251 H 0 0 0 0 0 0 1.2758 3.2010 -0.2443 H 0 0 0 0 0 0 1.6184 1.9984 0.9750 H 0 0 0 0 0 0 -0.4906 1.8200 -1.2317 H 0 0 0 0 0 0 -0.7667 1.8518 0.4989 H 0 0 0 0 0 0 -3.4098 -1.5960 0.3002 H 0 0 0 0 0 0 -2.9964 -3.2470 0.0932 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 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 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 > ZINC00682747 > 11_R_6_10_13_12 > 36.9899 > 4.0509e-05 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC00682747-102 $$$$ ZINC00682748 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1985 -0.9661 5.2015 C 0 0 0 0 0 0 -2.4997 -0.1885 4.9654 C 0 0 0 0 0 0 -3.0457 -0.5034 3.6915 O 0 0 0 0 0 0 -2.6514 0.1823 2.5898 C 0 0 0 0 0 0 -1.8678 1.1316 2.6411 O 0 0 0 0 0 0 -3.2523 -0.3250 1.3158 C 0 0 0 0 0 0 -4.4488 -0.9751 1.2379 C 0 0 0 0 0 0 -4.9768 -1.3873 0.0379 O 0 0 0 0 0 0 -4.4047 -0.9850 -1.1428 C 0 0 0 0 0 0 -3.2109 -0.3566 -1.1897 C 0 0 0 0 0 0 -2.3996 -0.0681 0.0686 C 0 0 2 0 0 0 -2.1809 1.0002 0.0469 H 0 0 0 0 0 0 -1.1003 -0.8826 0.1037 C 0 0 0 0 0 0 -1.1746 -2.2924 0.1214 C 0 0 0 0 0 0 -0.0072 -3.0746 0.1575 C 0 0 0 0 0 0 1.2634 -2.4539 0.1776 C 0 0 0 0 0 0 1.3331 -1.0473 0.1608 C 0 0 0 0 0 0 0.1640 -0.2459 0.1234 C 0 0 0 0 0 0 0.1911 1.1328 0.1119 O 0 0 0 0 0 0 1.4463 1.7871 0.0204 C 0 0 0 0 0 0 2.4596 -3.1377 0.2156 O 0 0 0 0 0 0 2.4208 -4.5569 0.2117 C 0 0 0 0 0 0 -2.6795 0.1099 -2.4977 C 0 0 0 0 0 0 -1.6136 0.7074 -2.6302 O 0 0 0 0 0 0 -3.5277 -0.1225 -3.7531 C 0 0 0 0 0 0 -4.4056 -1.3785 -3.6321 C 0 0 0 0 0 0 -5.2511 -1.3459 -2.3508 C 0 0 0 0 0 0 -5.3048 -1.2893 2.2767 N 0 0 0 0 0 0 -0.7954 -0.7549 6.1917 H 0 0 0 0 0 0 -1.3636 -2.0410 5.1278 H 0 0 0 0 0 0 -0.4382 -0.6919 4.4691 H 0 0 0 0 0 0 -2.3343 0.8851 5.0701 H 0 0 0 0 0 0 -3.2306 -0.4639 5.7256 H 0 0 0 0 0 0 -2.1376 -2.7818 0.1093 H 0 0 0 0 0 0 -0.1145 -4.1480 0.1704 H 0 0 0 0 0 0 2.3150 -0.6022 0.1796 H 0 0 0 0 0 0 2.0631 1.5884 0.8976 H 0 0 0 0 0 0 1.9858 1.4906 -0.8801 H 0 0 0 0 0 0 1.2851 2.8637 -0.0317 H 0 0 0 0 0 0 3.4392 -4.9444 0.2334 H 0 0 0 0 0 0 1.9023 -4.9436 1.0900 H 0 0 0 0 0 0 1.9415 -4.9400 -0.6902 H 0 0 0 0 0 0 -2.8669 -0.2037 -4.6164 H 0 0 0 0 0 0 -4.1487 0.7594 -3.9095 H 0 0 0 0 0 0 -3.7672 -2.2636 -3.6259 H 0 0 0 0 0 0 -5.0514 -1.4718 -4.5057 H 0 0 0 0 0 0 -5.7330 -2.3107 -2.1871 H 0 0 0 0 0 0 -6.0466 -0.6051 -2.4416 H 0 0 0 0 0 0 -4.9765 -1.2173 3.2320 H 0 0 0 0 0 0 -6.0976 -1.8961 2.1266 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 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 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 > ZINC00682748 > 11_S_6_10_13_12 > 36.9899 > 4.92008e-05 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC00682748-103 $$$$ ZINC00688118 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.0823 1.8432 -1.5931 C 0 0 0 0 0 0 -0.2494 1.1144 -1.5218 C 0 0 0 0 0 0 -0.5606 0.2591 -2.3487 O 0 0 0 0 0 0 -1.0013 1.5232 -0.4879 O 0 0 0 0 0 0 -2.2807 0.9484 -0.2469 C 0 0 2 0 0 0 -2.2828 -0.0821 -0.6070 H 0 0 0 0 0 0 -3.3589 1.7533 -1.0008 C 0 0 0 0 0 0 -3.5541 3.1949 -0.4629 C 0 0 0 0 0 0 -3.3311 3.3870 1.0785 C 0 0 1 0 0 0 -4.3158 4.4590 1.6842 C 0 0 1 0 0 0 -3.9307 4.7460 2.6655 H 0 0 0 0 0 0 -4.3915 5.7582 0.8501 C 0 0 0 0 0 0 -5.2233 6.8214 1.5667 C 0 0 0 0 0 0 -6.6647 6.3645 1.8841 C 0 0 2 0 0 0 -6.7386 4.9514 2.5261 C 0 0 2 0 0 0 -6.5872 5.0398 3.6031 H 0 0 0 0 0 0 -5.7293 3.8971 1.9662 C 0 0 2 0 0 0 -6.1137 3.5213 1.0170 H 0 0 0 0 0 0 -5.6229 2.7060 2.9447 C 0 0 0 0 0 0 -4.5399 1.7241 2.5601 C 0 0 0 0 0 0 -3.5233 2.0048 1.7255 C 0 0 0 0 0 0 -2.5476 0.9167 1.2770 C 0 0 0 0 0 0 -8.1873 4.4976 2.2261 C 0 0 0 0 0 0 -8.5313 5.0495 0.8333 C 0 0 0 0 0 0 -7.5552 6.1976 0.6516 C 0 0 0 0 0 0 -7.5057 6.9061 -0.3512 O 0 0 0 0 0 0 -7.3119 7.4261 2.8030 C 0 0 0 0 0 0 -1.8902 3.8672 1.3551 C 0 0 0 0 0 0 -1.3897 3.9855 2.5156 N 0 0 0 0 0 0 -0.0473 4.4500 2.3718 O 0 0 0 0 0 0 1.7049 1.4182 -2.3801 H 0 0 0 0 0 0 0.9211 2.8992 -1.8070 H 0 0 0 0 0 0 1.6107 1.7556 -0.6442 H 0 0 0 0 0 0 -3.1461 1.7753 -2.0703 H 0 0 0 0 0 0 -4.3032 1.2155 -0.9042 H 0 0 0 0 0 0 -4.5747 3.4661 -0.7283 H 0 0 0 0 0 0 -2.9304 3.8839 -1.0343 H 0 0 0 0 0 0 -3.3922 6.1584 0.6760 H 0 0 0 0 0 0 -4.8208 5.5794 -0.1352 H 0 0 0 0 0 0 -4.7153 7.0951 2.4923 H 0 0 0 0 0 0 -5.2452 7.7292 0.9610 H 0 0 0 0 0 0 -5.4095 3.0499 3.9576 H 0 0 0 0 0 0 -6.5675 2.1649 2.9894 H 0 0 0 0 0 0 -4.6298 0.7342 2.9839 H 0 0 0 0 0 0 -2.9593 -0.0571 1.5436 H 0 0 0 0 0 0 -1.6142 1.0066 1.8347 H 0 0 0 0 0 0 -8.3178 3.4170 2.2704 H 0 0 0 0 0 0 -8.8710 4.9207 2.9632 H 0 0 0 0 0 0 -8.3511 4.3091 0.0543 H 0 0 0 0 0 0 -9.5636 5.3915 0.7630 H 0 0 0 0 0 0 -7.2566 8.4185 2.3530 H 0 0 0 0 0 0 -8.3652 7.2247 3.0006 H 0 0 0 0 0 0 -6.8049 7.4775 3.7668 H 0 0 0 0 0 0 -1.3089 4.1057 0.4593 H 0 0 0 0 0 0 0.2433 4.5056 3.2715 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 5 6 1 0 0 0 5 22 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 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 17 1 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 25 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 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 2 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 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 24 50 1 0 0 0 25 26 2 0 0 0 27 51 1 0 0 0 27 52 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 30 55 1 0 0 0 M END > ZINC00688118 > 5_R_4_22_7_6 > 9_R_28_21_10_8 > 10_S_9_17_12_11 > 14_R_25_15_13_27 > 15_S_14_17_23_16 > 17_R_15_10_19_18 > 52.451 > 8.36875e-05 > 1 > 5_R_4_22_7_6 > 9_R_28_21_10_8 > 10_S_9_17_12_11 > 14_R_25_15_13_27 > 15_S_14_17_23_16 > 17_R_15_10_19_18 > 5_R_4_22_7_6 > 9_R_28_21_10_8 > 10_S_9_17_12_11 > 14_R_25_15_13_27 > 15_S_14_17_23_16 > 17_R_15_10_19_18 > ZINC00688118-104 $$$$ ZINC00689648 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 1.0211 2.9668 2.4615 C 0 0 0 0 0 0 1.3858 1.4608 2.3608 C 0 0 1 0 0 0 0.0611 0.6395 2.4624 C 0 0 0 0 0 0 -0.9051 0.8432 1.2763 C 0 0 0 0 0 0 -0.2180 0.5728 -0.0693 C 0 0 2 0 0 0 0.0163 -0.4904 -0.1472 H 0 0 0 0 0 0 1.0790 1.3821 -0.2089 C 0 0 0 0 0 0 2.0186 1.1026 0.9815 C 0 0 1 0 0 0 2.1758 0.0223 0.9720 H 0 0 0 0 0 0 3.4087 1.7252 0.7987 C 0 0 0 0 0 0 4.3826 1.1258 1.8174 C 0 0 0 0 0 0 3.9216 1.2632 3.2877 C 0 0 2 0 0 0 4.4161 0.4232 3.7731 H 0 0 0 0 0 0 2.3784 1.0127 3.5055 C 0 0 1 0 0 0 2.3170 -0.0755 3.4607 H 0 0 0 0 0 0 1.9011 1.3554 4.9538 C 0 0 0 0 0 0 2.5536 2.6000 5.6043 C 0 0 0 0 0 0 4.0956 2.5349 5.5348 C 0 0 1 0 0 0 4.4880 2.5061 4.0320 C 0 0 1 0 0 0 6.0053 2.7141 4.0753 C 0 0 0 0 0 0 6.2282 3.6913 5.2515 C 0 0 0 0 0 0 4.8820 3.7830 6.0259 C 0 0 2 0 0 0 4.3584 4.6775 5.6846 H 0 0 0 0 0 0 5.0167 3.9633 7.5399 C 0 0 0 0 0 0 6.1273 4.0353 8.2763 C 0 0 0 0 0 0 5.7365 4.2790 9.6616 C 0 0 0 0 0 0 6.4942 4.3936 10.6200 O 0 0 0 0 0 0 4.3934 4.3609 9.7012 O 0 0 0 0 0 0 3.8152 4.1672 8.4209 C 0 0 0 0 0 0 4.0365 3.6684 3.3662 O 0 0 0 0 0 0 4.5955 1.2971 6.3421 C 0 0 0 0 0 0 -1.0927 0.9113 -1.1227 O 0 0 0 0 0 0 0.3051 3.2807 1.7061 H 0 0 0 0 0 0 0.5721 3.2129 3.4218 H 0 0 0 0 0 0 1.8747 3.6199 2.3270 H 0 0 0 0 0 0 0.2927 -0.4244 2.5260 H 0 0 0 0 0 0 -0.4784 0.8778 3.3775 H 0 0 0 0 0 0 -1.3115 1.8544 1.2920 H 0 0 0 0 0 0 -1.7629 0.1806 1.3942 H 0 0 0 0 0 0 1.5714 1.1052 -1.1417 H 0 0 0 0 0 0 0.8643 2.4474 -0.2918 H 0 0 0 0 0 0 3.7804 1.5185 -0.2053 H 0 0 0 0 0 0 3.3742 2.8104 0.8865 H 0 0 0 0 0 0 5.3723 1.5585 1.6775 H 0 0 0 0 0 0 4.4979 0.0656 1.5892 H 0 0 0 0 0 0 0.8210 1.4749 4.9967 H 0 0 0 0 0 0 2.0870 0.4908 5.5900 H 0 0 0 0 0 0 2.1884 3.5025 5.1145 H 0 0 0 0 0 0 2.2107 2.6698 6.6337 H 0 0 0 0 0 0 6.5066 1.7665 4.2760 H 0 0 0 0 0 0 6.4187 3.0912 3.1382 H 0 0 0 0 0 0 7.0447 3.3040 5.8593 H 0 0 0 0 0 0 6.5344 4.6762 4.8969 H 0 0 0 0 0 0 7.1558 3.9588 7.9613 H 0 0 0 0 0 0 3.2400 5.0404 8.1122 H 0 0 0 0 0 0 3.1723 3.2889 8.4344 H 0 0 0 0 0 0 4.4158 4.4147 3.8006 H 0 0 0 0 0 0 4.2644 0.3457 5.9324 H 0 0 0 0 0 0 5.6823 1.2441 6.3971 H 0 0 0 0 0 0 4.2332 1.3251 7.3695 H 0 0 0 0 0 0 -1.8593 0.3604 -1.0753 H 0 0 0 0 0 0 1 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 14 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 32 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 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 11 45 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 30 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 23 1 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC00689648 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_R_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_31 > 19_R_30_18_12_20 > 22_R_18_24_21_23 > 54.7472 > 0.000118514 > 1 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_R_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_31 > 19_R_30_18_12_20 > 22_R_18_24_21_23 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_R_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_31 > 19_R_30_18_12_20 > 22_R_18_24_21_23 > ZINC00689648-105 $$$$ ZINC00689761 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.3724 2.9663 3.4210 C 0 0 0 0 0 0 -2.4411 3.8570 2.6157 C 0 0 0 0 0 0 -2.5504 5.0828 2.6390 O 0 0 0 0 0 0 -1.5281 3.1496 1.9325 O 0 0 0 0 0 0 -0.6104 3.7977 1.0544 C 0 0 1 0 0 0 -0.7599 4.8777 1.0865 H 0 0 0 0 0 0 0.8427 3.5540 1.5682 C 0 0 0 0 0 0 1.4719 2.2289 1.0402 C 0 0 2 0 0 0 0.7653 1.5645 1.5395 H 0 0 0 0 0 0 2.8796 1.7395 1.6106 C 0 0 1 0 0 0 3.9713 1.6999 0.4820 C 0 0 2 0 0 0 4.0106 2.7327 0.1298 H 0 0 0 0 0 0 3.4757 0.8679 -0.7192 C 0 0 0 0 0 0 2.3437 1.6025 -1.4251 C 0 0 0 0 0 0 1.1785 2.0335 -0.5088 C 0 0 2 0 0 0 0.5418 3.3216 -1.0981 C 0 0 0 0 0 0 -0.8401 3.3315 -0.4232 C 0 0 1 0 0 0 -1.1477 1.8473 -0.5162 C 0 0 0 0 0 0 -0.0279 1.1265 -0.6097 C 0 0 0 0 0 0 -1.8613 4.1993 -1.1917 C 0 0 0 0 0 0 -3.1846 3.9664 -0.7450 O 0 0 0 0 0 0 5.4640 1.3929 0.8979 C 0 0 0 0 0 0 5.8537 2.2001 2.1597 C 0 0 0 0 0 0 4.8087 2.1465 3.2845 C 0 0 0 0 0 0 3.4264 2.6126 2.7910 C 0 0 1 0 0 0 2.7262 2.5731 3.6270 H 0 0 0 0 0 0 3.5920 3.9753 2.4391 O 0 0 0 0 0 0 6.4144 1.8729 -0.2271 C 0 0 0 0 0 0 5.7802 -0.1065 1.1227 C 0 0 0 0 0 0 2.5926 0.3207 2.1919 C 0 0 0 0 0 0 -2.7976 2.3246 4.0878 H 0 0 0 0 0 0 -4.0535 3.5724 4.0177 H 0 0 0 0 0 0 -3.9591 2.3402 2.7495 H 0 0 0 0 0 0 1.4547 4.3950 1.2454 H 0 0 0 0 0 0 0.8471 3.5906 2.6570 H 0 0 0 0 0 0 4.2671 0.7139 -1.4491 H 0 0 0 0 0 0 3.1616 -0.1312 -0.4246 H 0 0 0 0 0 0 1.9748 1.0067 -2.2611 H 0 0 0 0 0 0 2.7814 2.4917 -1.8820 H 0 0 0 0 0 0 1.1283 4.2275 -0.9404 H 0 0 0 0 0 0 0.4287 3.2212 -2.1796 H 0 0 0 0 0 0 -2.1583 1.4661 -0.5220 H 0 0 0 0 0 0 0.0387 0.0514 -0.6908 H 0 0 0 0 0 0 -1.6199 5.2569 -1.0757 H 0 0 0 0 0 0 -1.8227 3.9813 -2.2598 H 0 0 0 0 0 0 -3.7535 4.6290 -1.1080 H 0 0 0 0 0 0 6.0051 3.2455 1.8862 H 0 0 0 0 0 0 6.8179 1.8626 2.5418 H 0 0 0 0 0 0 5.1396 2.7744 4.1123 H 0 0 0 0 0 0 4.7566 1.1418 3.7003 H 0 0 0 0 0 0 3.9035 4.4481 3.1950 H 0 0 0 0 0 0 7.4577 1.8228 0.0868 H 0 0 0 0 0 0 6.3361 1.2696 -1.1303 H 0 0 0 0 0 0 6.2183 2.9085 -0.5079 H 0 0 0 0 0 0 5.4439 -0.4829 2.0835 H 0 0 0 0 0 0 5.3609 -0.7416 0.3433 H 0 0 0 0 0 0 6.8571 -0.2784 1.1170 H 0 0 0 0 0 0 2.1137 -0.3356 1.4665 H 0 0 0 0 0 0 3.4639 -0.2024 2.5588 H 0 0 0 0 0 0 1.9120 0.3810 3.0422 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 5 6 1 0 0 0 5 17 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 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 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 19 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 1 0 0 0 17 20 1 0 0 0 18 19 2 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 46 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 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 24 50 1 0 0 0 25 26 1 0 0 0 25 27 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 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 M END > ZINC00689761 > 5_S_4_17_7_6 > 8_S_10_15_7_9 > 10_R_25_8_11_30 > 11_R_10_22_13_12 > 15_R_8_19_16_14 > 17_S_5_20_18_16 > 25_R_27_10_24_26 > 77.5941 > 8.45758e-05 > 1 > 5_S_4_17_7_6 > 8_S_10_15_7_9 > 10_R_25_8_11_30 > 11_R_10_22_13_12 > 15_R_8_19_16_14 > 17_S_5_20_18_16 > 25_R_27_10_24_26 > 5_S_4_17_7_6 > 8_S_10_15_7_9 > 10_R_25_8_11_30 > 11_R_10_22_13_12 > 15_R_8_19_16_14 > 17_S_5_20_18_16 > 25_R_27_10_24_26 > ZINC00689761-106 $$$$ ZINC00689771 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.1711 6.3691 6.6594 C 0 0 0 0 0 0 -3.0997 4.8530 6.4941 C 0 0 0 0 0 0 -3.4950 3.9990 7.4709 C 0 0 0 0 0 0 -3.2733 2.5424 7.3051 C 0 0 0 0 0 0 -3.5673 1.7146 8.1669 O 0 0 0 0 0 0 -2.6125 2.0448 6.0188 C 0 0 0 0 0 0 -2.9237 2.9193 4.7696 C 0 0 1 0 0 0 -2.4928 4.3637 5.1667 C 0 0 1 0 0 0 -1.4192 4.3405 5.3702 H 0 0 0 0 0 0 -2.6780 5.3286 3.9905 C 0 0 0 0 0 0 -1.8591 4.8902 2.7862 C 0 0 0 0 0 0 -1.4366 5.7730 2.0364 O 0 0 0 0 0 0 -1.6197 3.4201 2.5773 C 0 0 0 0 0 0 -2.1524 2.4634 3.4981 C 0 0 0 0 0 0 -2.0153 1.0879 3.1679 C 0 0 0 0 0 0 -1.2762 0.6591 2.0535 C 0 0 0 0 0 0 -0.7011 1.5945 1.1678 C 0 0 0 0 0 0 -0.8840 2.9767 1.4334 C 0 0 0 0 0 0 -0.3404 3.8797 0.5584 O 0 0 0 0 0 0 0.0680 1.0905 -0.0671 C 0 0 0 0 0 0 1.5592 1.4705 -0.0406 C 0 0 0 0 0 0 -0.6133 1.4692 -1.3943 C 0 0 0 0 0 0 -1.1620 -0.6946 1.8474 O 0 0 0 0 0 0 -0.0279 -1.2625 2.4888 C 0 0 0 0 0 0 -2.6206 0.0904 3.8674 O 0 0 0 0 0 0 -4.4367 2.8504 4.4314 C 0 0 0 0 0 0 -4.1118 4.4279 8.7994 C 0 0 0 0 0 0 -3.4150 6.6861 7.6713 H 0 0 0 0 0 0 -2.2047 6.8178 6.4281 H 0 0 0 0 0 0 -3.9204 6.7947 5.9914 H 0 0 0 0 0 0 -2.9641 1.0242 5.9018 H 0 0 0 0 0 0 -1.5374 1.9910 6.1869 H 0 0 0 0 0 0 -3.7250 5.4142 3.7034 H 0 0 0 0 0 0 -2.3390 6.3308 4.2479 H 0 0 0 0 0 0 -0.5484 4.7802 0.7958 H 0 0 0 0 0 0 0.0526 0.0022 -0.0550 H 0 0 0 0 0 0 1.7111 2.5471 -0.1064 H 0 0 0 0 0 0 2.0342 1.1259 0.8777 H 0 0 0 0 0 0 2.0919 1.0177 -0.8768 H 0 0 0 0 0 0 -1.6469 1.1229 -1.4122 H 0 0 0 0 0 0 -0.6220 2.5449 -1.5643 H 0 0 0 0 0 0 -0.0996 1.0131 -2.2405 H 0 0 0 0 0 0 -0.0864 -1.1524 3.5725 H 0 0 0 0 0 0 0.0257 -2.3273 2.2623 H 0 0 0 0 0 0 0.8990 -0.8010 2.1459 H 0 0 0 0 0 0 -2.4879 -0.7218 3.3957 H 0 0 0 0 0 0 -4.7460 1.8191 4.2562 H 0 0 0 0 0 0 -5.0723 3.2421 5.2250 H 0 0 0 0 0 0 -4.6784 3.4037 3.5242 H 0 0 0 0 0 0 -4.7508 3.6506 9.2208 H 0 0 0 0 0 0 -3.3280 4.6466 9.5245 H 0 0 0 0 0 0 -4.7449 5.3066 8.6878 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 7 26 1 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 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 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 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 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC00689771 > 7_S_14_8_6_26 > 8_S_7_2_10_9 > 30.7523 > 6.7834e-05 > 1 > 7_S_14_8_6_26 > 8_S_7_2_10_9 > 7_S_14_8_6_26 > 8_S_7_2_10_9 > ZINC00689771-107 $$$$ ZINC00689783 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9640 -1.6093 -2.0055 C 0 0 0 0 0 0 0.8873 -0.0755 -2.1088 C 0 0 0 0 0 0 -0.5537 0.4308 -2.2984 C 0 0 0 0 0 0 1.6274 0.6412 -0.9644 C 0 0 0 0 0 0 1.2306 0.5096 0.3890 C 0 0 0 0 0 0 1.9457 1.1753 1.4293 C 0 0 0 0 0 0 3.1215 1.9342 1.1431 C 0 0 0 0 0 0 3.4647 2.0950 -0.2341 C 0 0 0 0 0 0 2.7297 1.4695 -1.2636 C 0 0 0 0 0 0 3.1241 1.6504 -2.5669 O 0 0 0 0 0 0 2.6206 2.8425 -3.1493 C 0 0 0 0 0 0 4.5181 2.8650 -0.6384 O 0 0 0 0 0 0 3.9992 2.5673 2.2811 C 0 0 1 0 0 0 3.9420 4.1170 2.1234 C 0 0 0 0 0 0 4.6295 4.9166 3.2368 C 0 0 0 0 0 0 4.0696 4.5391 4.5983 C 0 0 0 0 0 0 3.6493 5.4020 5.3653 O 0 0 0 0 0 0 4.0871 3.0412 4.9587 C 0 0 0 0 0 0 3.5008 2.2001 3.7451 C 0 0 1 0 0 0 3.8050 1.1675 3.9299 H 0 0 0 0 0 0 1.9627 2.1489 3.7727 C 0 0 0 0 0 0 1.4552 1.0845 2.8284 C 0 0 0 0 0 0 0.6546 0.2451 3.2456 O 0 0 0 0 0 0 3.2673 2.8146 6.2614 C 0 0 0 0 0 0 5.5428 2.6301 5.3169 C 0 0 0 0 0 0 5.4490 2.0235 2.1320 C 0 0 0 0 0 0 0.1326 -0.2586 0.6767 O 0 0 0 0 0 0 0.4417 -1.9934 -1.1305 H 0 0 0 0 0 0 0.5184 -2.0816 -2.8808 H 0 0 0 0 0 0 2.0006 -1.9415 -1.9453 H 0 0 0 0 0 0 1.3941 0.1589 -3.0432 H 0 0 0 0 0 0 -0.5708 1.5106 -2.4453 H 0 0 0 0 0 0 -1.0162 -0.0276 -3.1724 H 0 0 0 0 0 0 -1.1864 0.2038 -1.4413 H 0 0 0 0 0 0 1.5306 2.8660 -3.1203 H 0 0 0 0 0 0 2.9996 3.7312 -2.6439 H 0 0 0 0 0 0 2.9292 2.8955 -4.1931 H 0 0 0 0 0 0 5.0590 3.1574 0.0749 H 0 0 0 0 0 0 2.8970 4.4299 2.0809 H 0 0 0 0 0 0 4.3702 4.4541 1.1836 H 0 0 0 0 0 0 4.4769 5.9847 3.0802 H 0 0 0 0 0 0 5.7054 4.7490 3.2310 H 0 0 0 0 0 0 1.5247 3.1107 3.5071 H 0 0 0 0 0 0 1.5742 1.8754 4.7512 H 0 0 0 0 0 0 3.1667 1.7542 6.4942 H 0 0 0 0 0 0 3.7353 3.2915 7.1241 H 0 0 0 0 0 0 2.2673 3.2476 6.2079 H 0 0 0 0 0 0 6.3019 3.2037 4.7873 H 0 0 0 0 0 0 5.7662 2.7970 6.3714 H 0 0 0 0 0 0 5.7267 1.5724 5.1279 H 0 0 0 0 0 0 5.9009 2.1712 1.1573 H 0 0 0 0 0 0 6.1523 2.4831 2.8146 H 0 0 0 0 0 0 5.4786 0.9480 2.3120 H 0 0 0 0 0 0 -0.0061 -0.3591 1.6147 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 26 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 24 1 0 0 0 18 25 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 21 44 1 0 0 0 22 23 2 0 0 0 24 45 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 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC00689783 > 13_S_7_19_14_26 > 19_S_18_13_21_20 > 44.5227 > 0.000106023 > 1 > 13_S_7_19_14_26 > 19_S_18_13_21_20 > 13_S_7_19_14_26 > 19_S_18_13_21_20 > ZINC00689783-108 $$$$ ZINC00689789 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.3032 -3.9234 2.5581 C 0 0 0 0 0 0 -4.8574 -2.8699 1.5579 C 0 0 0 0 0 0 -4.7215 -3.1353 0.3638 O 0 0 0 0 0 0 -4.6256 -1.6832 2.1377 O 0 0 0 0 0 0 -4.2886 -0.5461 1.3485 C 0 0 2 0 0 0 -4.5753 -0.7187 0.3107 H 0 0 0 0 0 0 -2.7511 -0.3919 1.4229 C 0 0 0 0 0 0 -2.2261 1.0697 1.3863 C 0 0 1 0 0 0 -2.4535 1.4878 2.3659 H 0 0 0 0 0 0 -0.6505 1.1811 1.3258 C 0 0 2 0 0 0 -0.2412 2.6736 1.2466 C 0 0 0 0 0 0 -0.9828 3.4567 0.1610 C 0 0 0 0 0 0 -2.4934 3.4063 0.4134 C 0 0 0 0 0 0 -3.0831 1.9673 0.4267 C 0 0 2 0 0 0 -4.5992 1.9600 0.9080 C 0 0 1 0 0 0 -5.1727 1.8570 -0.0132 H 0 0 0 0 0 0 -5.0440 0.7319 1.7955 C 0 0 2 0 0 0 -4.8941 1.0274 3.2820 C 0 0 0 0 0 0 -5.9730 1.6534 3.7570 C 0 0 0 0 0 0 -6.9819 1.8644 2.6502 C 0 0 2 0 0 0 -6.6052 0.7063 1.6862 C 0 0 2 0 0 0 -6.9759 0.8628 0.6718 H 0 0 0 0 0 0 -7.1936 -0.4910 2.1662 O 0 0 0 0 0 0 -6.6598 3.1886 1.9141 C 0 0 0 0 0 0 -5.1682 3.2919 1.4969 C 0 0 0 0 0 0 -8.4380 1.8366 3.1538 C 0 0 0 0 0 0 -3.0683 1.4503 -1.0413 C 0 0 0 0 0 0 -0.0018 0.3989 0.1545 C 0 0 0 0 0 0 -0.0577 0.6002 2.6441 C 0 0 0 0 0 0 1.3424 0.7931 2.7358 O 0 0 0 0 0 0 -6.1718 -3.5653 3.1103 H 0 0 0 0 0 0 -5.5724 -4.8448 2.0427 H 0 0 0 0 0 0 -4.5011 -4.1363 3.2635 H 0 0 0 0 0 0 -2.4001 -0.8600 2.3415 H 0 0 0 0 0 0 -2.3315 -0.9824 0.6104 H 0 0 0 0 0 0 -0.4281 3.1537 2.2082 H 0 0 0 0 0 0 0.8336 2.7638 1.0818 H 0 0 0 0 0 0 -0.6497 4.4950 0.1790 H 0 0 0 0 0 0 -0.7254 3.0842 -0.8291 H 0 0 0 0 0 0 -2.6521 3.8943 1.3739 H 0 0 0 0 0 0 -3.0028 4.0202 -0.3305 H 0 0 0 0 0 0 -4.0347 0.7251 3.8597 H 0 0 0 0 0 0 -6.1356 1.9582 4.7799 H 0 0 0 0 0 0 -8.1150 -0.3295 2.2945 H 0 0 0 0 0 0 -6.9161 4.0439 2.5406 H 0 0 0 0 0 0 -7.2884 3.2684 1.0261 H 0 0 0 0 0 0 -4.5877 3.5882 2.3711 H 0 0 0 0 0 0 -5.0684 4.1061 0.7789 H 0 0 0 0 0 0 -9.1434 1.8500 2.3225 H 0 0 0 0 0 0 -8.6455 0.9547 3.7608 H 0 0 0 0 0 0 -8.6497 2.7053 3.7777 H 0 0 0 0 0 0 -2.0988 1.5151 -1.5199 H 0 0 0 0 0 0 -3.3950 0.4160 -1.1314 H 0 0 0 0 0 0 -3.7289 2.0452 -1.6730 H 0 0 0 0 0 0 -0.1900 -0.6716 0.2168 H 0 0 0 0 0 0 1.0824 0.5149 0.1669 H 0 0 0 0 0 0 -0.3171 0.7348 -0.8258 H 0 0 0 0 0 0 -0.5212 1.0624 3.5171 H 0 0 0 0 0 0 -0.2461 -0.4709 2.7192 H 0 0 0 0 0 0 1.6570 0.3903 3.5309 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 5 6 1 0 0 0 5 17 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 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 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 27 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 21 1 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 1 0 0 0 20 24 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 23 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 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 M END > ZINC00689789 > 5_R_4_17_7_6 > 8_R_10_14_7_9 > 10_R_29_8_11_28 > 14_S_15_8_13_27 > 15_S_17_14_25_16 > 17_R_21_5_15_18 > 20_R_21_19_24_26 > 21_S_23_17_20_22 > 70.3792 > 8.17853e-05 > 1 > 5_R_4_17_7_6 > 8_R_10_14_7_9 > 10_R_29_8_11_28 > 14_S_15_8_13_27 > 15_S_17_14_25_16 > 17_R_21_5_15_18 > 20_R_21_19_24_26 > 21_S_23_17_20_22 > 5_R_4_17_7_6 > 8_R_10_14_7_9 > 10_R_29_8_11_28 > 14_S_15_8_13_27 > 15_S_17_14_25_16 > 17_R_21_5_15_18 > 20_R_21_19_24_26 > 21_S_23_17_20_22 > ZINC00689789-109 $$$$ ZINC00706509 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.4543 4.9204 0.9528 C 0 0 0 0 0 0 -3.1191 5.0112 -0.5538 C 0 0 0 0 0 0 -2.6931 3.6257 -1.0938 C 0 0 0 0 0 0 -1.2994 3.2319 -0.6337 C 0 0 0 0 0 0 -0.3457 4.0983 -0.2307 C 0 0 0 0 0 0 1.0156 3.6381 0.2751 C 0 0 2 0 0 0 1.7637 4.1655 -0.3189 H 0 0 0 0 0 0 1.1840 2.1450 0.0051 C 0 0 0 0 0 0 0.1547 1.3600 -0.4171 C 0 0 0 0 0 0 -1.1007 1.8721 -0.6476 O 0 0 0 0 0 0 0.2028 0.0025 -0.6820 N 0 0 0 0 0 0 2.5294 1.6309 0.2067 N 0 3 0 0 0 0 2.6793 0.4673 0.5743 O 0 0 0 0 0 0 3.4823 2.3749 -0.0073 O 0 5 0 0 0 0 1.2210 3.9658 1.7532 C 0 0 0 0 0 0 0.3541 3.4351 2.7299 C 0 0 0 0 0 0 0.5474 3.7411 4.0885 C 0 0 0 0 0 0 1.6111 4.5847 4.4946 C 0 0 0 0 0 0 2.4829 5.1216 3.5192 C 0 0 0 0 0 0 2.2803 4.8056 2.1523 C 0 0 0 0 0 0 3.4999 5.9378 3.9704 O 0 0 0 0 0 0 4.3855 6.5042 3.0168 C 0 0 0 0 0 0 1.8554 4.9245 5.8095 O 0 0 0 0 0 0 1.0123 4.3880 6.8167 C 0 0 0 0 0 0 -0.6024 5.5558 -0.3119 C 0 0 0 0 0 0 0.2488 6.4053 -0.0555 O 0 0 0 0 0 0 -1.9770 6.0273 -0.8062 C 0 0 0 0 0 0 -4.3820 5.4805 -1.2998 C 0 0 0 0 0 0 -3.7530 5.8914 1.3505 H 0 0 0 0 0 0 -4.2787 4.2299 1.1351 H 0 0 0 0 0 0 -2.6106 4.5756 1.5515 H 0 0 0 0 0 0 -3.4068 2.8564 -0.7946 H 0 0 0 0 0 0 -2.6842 3.6292 -2.1849 H 0 0 0 0 0 0 -0.6398 -0.5332 -0.8329 H 0 0 0 0 0 0 1.0156 -0.5313 -0.3866 H 0 0 0 0 0 0 -0.4653 2.7902 2.4462 H 0 0 0 0 0 0 -0.1372 3.3146 4.8045 H 0 0 0 0 0 0 2.9303 5.2040 1.3886 H 0 0 0 0 0 0 4.9298 5.7326 2.4707 H 0 0 0 0 0 0 3.8548 7.1439 2.3103 H 0 0 0 0 0 0 5.1202 7.1223 3.5325 H 0 0 0 0 0 0 -0.0213 4.7102 6.6845 H 0 0 0 0 0 0 1.0547 3.2982 6.8334 H 0 0 0 0 0 0 1.3462 4.7452 7.7908 H 0 0 0 0 0 0 -2.2076 6.9827 -0.3340 H 0 0 0 0 0 0 -1.8832 6.2256 -1.8739 H 0 0 0 0 0 0 -4.2065 5.5676 -2.3729 H 0 0 0 0 0 0 -5.2101 4.7841 -1.1610 H 0 0 0 0 0 0 -4.7141 6.4574 -0.9454 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 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 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 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 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 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 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 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 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 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 CHG 2 12 1 14 -1 M END > ZINC00706509 > 6_R_8_5_15_7 > 57.7511 > 9.24349e-05 > 1 > 6_R_8_5_15_7 > 6_R_8_5_15_7 > ZINC00706509-110 $$$$ ZINC00706510 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3131 0.0675 2.3386 C 0 0 0 0 0 0 2.5374 0.1469 0.8112 C 0 0 0 0 0 0 2.5745 1.6251 0.3546 C 0 0 0 0 0 0 1.1931 2.2585 0.2852 C 0 0 0 0 0 0 0.0320 1.5803 0.1588 C 0 0 0 0 0 0 -1.3220 2.2758 0.1048 C 0 0 1 0 0 0 -1.9346 1.8294 0.8896 H 0 0 0 0 0 0 -1.1537 3.7528 0.4523 C 0 0 0 0 0 0 0.0690 4.3379 0.5789 C 0 0 0 0 0 0 1.2345 3.6259 0.4190 O 0 0 0 0 0 0 0.3249 5.6631 0.8851 N 0 0 0 0 0 0 -2.3948 4.4805 0.6631 N 0 3 0 0 0 0 -2.4468 5.6748 0.3757 O 0 0 0 0 0 0 -3.3564 3.8802 1.1340 O 0 5 0 0 0 0 -2.0140 2.0828 -1.2437 C 0 0 0 0 0 0 -1.4689 2.6463 -2.4152 C 0 0 0 0 0 0 -2.1109 2.4637 -3.6527 C 0 0 0 0 0 0 -3.3076 1.7100 -3.7416 C 0 0 0 0 0 0 -3.8559 1.1369 -2.5709 C 0 0 0 0 0 0 -3.2033 1.3308 -1.3276 C 0 0 0 0 0 0 -5.0187 0.4084 -2.7162 O 0 0 0 0 0 0 -5.5799 -0.2051 -1.5658 C 0 0 0 0 0 0 -3.9852 1.4916 -4.9236 O 0 0 0 0 0 0 -3.4839 2.0828 -6.1121 C 0 0 0 0 0 0 0.0527 0.0998 0.1445 C 0 0 0 0 0 0 -0.9609 -0.5922 0.2231 O 0 0 0 0 0 0 1.4146 -0.5969 0.0458 C 0 0 0 0 0 0 3.8884 -0.5188 0.4893 C 0 0 0 0 0 0 2.2635 -0.9680 2.6781 H 0 0 0 0 0 0 3.1265 0.5474 2.8847 H 0 0 0 0 0 0 1.3891 0.5542 2.6521 H 0 0 0 0 0 0 3.2161 2.2175 1.0089 H 0 0 0 0 0 0 3.0064 1.6997 -0.6446 H 0 0 0 0 0 0 1.2540 6.0511 0.8086 H 0 0 0 0 0 0 -0.4364 6.3356 0.8579 H 0 0 0 0 0 0 -0.5559 3.2231 -2.3755 H 0 0 0 0 0 0 -1.6631 2.9131 -4.5249 H 0 0 0 0 0 0 -3.5997 0.9017 -0.4202 H 0 0 0 0 0 0 -6.4795 -0.7495 -1.8525 H 0 0 0 0 0 0 -4.8895 -0.9219 -1.1190 H 0 0 0 0 0 0 -5.8677 0.5363 -0.8192 H 0 0 0 0 0 0 -3.4552 3.1705 -6.0352 H 0 0 0 0 0 0 -2.4884 1.7086 -6.3541 H 0 0 0 0 0 0 -4.1417 1.8290 -6.9433 H 0 0 0 0 0 0 1.3142 -1.6183 0.4141 H 0 0 0 0 0 0 1.6659 -0.6716 -1.0123 H 0 0 0 0 0 0 4.1016 -0.5001 -0.5803 H 0 0 0 0 0 0 4.7131 -0.0141 0.9945 H 0 0 0 0 0 0 3.9028 -1.5632 0.8042 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 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 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 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 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 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 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 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 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 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 CHG 2 12 1 14 -1 M END > ZINC00706510 > 6_S_8_5_15_7 > 57.6823 > 0.000102493 > 1 > 6_S_8_5_15_7 > 6_S_8_5_15_7 > ZINC00706510-111 $$$$ ZINC00727468 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.2052 1.6920 5.2641 C 0 0 0 0 0 0 2.5166 0.9514 4.9724 C 0 0 0 0 0 0 2.4588 0.3132 3.7036 O 0 0 0 0 0 0 2.8121 0.9865 2.5812 C 0 0 0 0 0 0 3.2406 2.1422 2.6047 O 0 0 0 0 0 0 2.6282 0.2047 1.3163 C 0 0 0 0 0 0 2.5742 -1.1571 1.2474 C 0 0 0 0 0 0 2.4465 -1.8223 0.0509 O 0 0 0 0 0 0 2.5496 -1.1403 -1.1359 C 0 0 0 0 0 0 2.6019 0.2070 -1.1889 C 0 0 0 0 0 0 2.4974 1.0715 0.0596 C 0 0 1 0 0 0 3.3520 1.7510 0.0419 H 0 0 0 0 0 0 1.2067 1.8906 0.0674 C 0 0 0 0 0 0 -0.0533 1.2368 0.1436 C 0 0 0 0 0 0 -1.2553 1.9800 0.1570 C 0 0 0 0 0 0 -1.1601 3.3785 0.0923 C 0 0 0 0 0 0 0.0594 4.0186 0.0175 C 0 0 0 0 0 0 1.2675 3.3042 0.0024 C 0 0 0 0 0 0 -0.1346 5.3607 -0.0333 O 0 0 0 0 0 0 -1.5253 5.5492 0.0074 C 0 0 0 0 0 0 -2.1583 4.2978 0.0907 O 0 0 0 0 0 0 2.8178 0.8813 -2.4930 C 0 0 0 0 0 0 3.0710 2.0795 -2.6066 O 0 0 0 0 0 0 2.7316 0.0318 -3.7639 C 0 0 0 0 0 0 3.3101 -1.3747 -3.5365 C 0 0 0 0 0 0 2.6484 -2.0687 -2.3351 C 0 0 0 0 0 0 2.6617 -2.0573 2.2924 N 0 0 0 0 0 0 1.0296 2.4836 4.5346 H 0 0 0 0 0 0 0.3538 1.0119 5.2333 H 0 0 0 0 0 0 1.2319 2.1523 6.2516 H 0 0 0 0 0 0 2.6774 0.1852 5.7308 H 0 0 0 0 0 0 3.3679 1.6313 5.0347 H 0 0 0 0 0 0 -0.0998 0.1583 0.1945 H 0 0 0 0 0 0 -2.2169 1.4929 0.2154 H 0 0 0 0 0 0 2.2119 3.8254 -0.0584 H 0 0 0 0 0 0 -1.7866 6.1508 0.8786 H 0 0 0 0 0 0 -1.8496 6.0638 -0.8978 H 0 0 0 0 0 0 3.2656 0.5378 -4.5686 H 0 0 0 0 0 0 1.6854 -0.0302 -4.0631 H 0 0 0 0 0 0 4.3849 -1.2959 -3.3642 H 0 0 0 0 0 0 3.1882 -1.9818 -4.4339 H 0 0 0 0 0 0 3.2035 -2.9669 -2.0609 H 0 0 0 0 0 0 1.6389 -2.3884 -2.5963 H 0 0 0 0 0 0 2.5894 -1.7257 3.2466 H 0 0 0 0 0 0 2.4712 -3.0384 2.1487 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 38 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 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00727468 > 11_R_6_10_13_12 > 43.2216 > 5.35311e-05 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC00727468-112 $$$$ ZINC00727472 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.5967 -0.2800 0.0868 C 0 0 0 0 0 0 -3.4699 -1.3090 -0.0352 C 0 0 0 0 0 0 -2.2274 -0.6342 0.0415 O 0 0 0 0 0 0 -1.0814 -1.3012 -0.1984 C 0 0 0 0 0 0 -1.0524 -2.5165 -0.4191 O 0 0 0 0 0 0 0.1280 -0.4119 -0.1765 C 0 0 0 0 0 0 1.3940 -0.9149 -0.2099 C 0 0 0 0 0 0 2.5070 -0.1100 -0.1540 O 0 0 0 0 0 0 2.3786 1.2293 0.1180 C 0 0 0 0 0 0 1.1770 1.8394 0.1722 C 0 0 0 0 0 0 -0.1238 1.1022 -0.1148 C 0 0 1 0 0 0 -0.7741 1.2901 0.7416 H 0 0 0 0 0 0 -0.7967 1.6297 -1.3828 C 0 0 0 0 0 0 -0.2012 1.4069 -2.6540 C 0 0 0 0 0 0 -0.8186 1.8775 -3.8351 C 0 0 0 0 0 0 -2.0334 2.5685 -3.7077 C 0 0 0 0 0 0 -2.6147 2.7900 -2.4768 C 0 0 0 0 0 0 -2.0208 2.3366 -1.2891 C 0 0 0 0 0 0 -3.7759 3.4732 -2.6384 O 0 0 0 0 0 0 -3.9054 3.6871 -4.0203 C 0 0 0 0 0 0 -2.8097 3.1077 -4.6813 O 0 0 0 0 0 0 1.1017 3.2602 0.5872 C 0 0 0 0 0 0 0.0469 3.8407 0.8422 O 0 0 0 0 0 0 2.4166 4.0375 0.7197 C 0 0 0 0 0 0 3.5846 3.1749 1.2589 C 0 0 0 0 0 0 3.7167 1.8985 0.3943 C 0 0 0 0 0 0 3.3545 2.7930 2.7390 C 0 0 0 0 0 0 4.8901 3.9872 1.1698 C 0 0 0 0 0 0 1.7533 -2.2467 -0.2885 N 0 0 0 0 0 0 -4.5394 0.2537 1.0356 H 0 0 0 0 0 0 -4.5407 0.4563 -0.7159 H 0 0 0 0 0 0 -5.5720 -0.7630 0.0310 H 0 0 0 0 0 0 -3.5503 -1.8389 -0.9857 H 0 0 0 0 0 0 -3.5382 -2.0492 0.7631 H 0 0 0 0 0 0 0.7327 0.8677 -2.7262 H 0 0 0 0 0 0 -0.3754 1.7110 -4.8054 H 0 0 0 0 0 0 -2.4906 2.5252 -0.3349 H 0 0 0 0 0 0 -4.8303 3.2319 -4.3760 H 0 0 0 0 0 0 -3.9289 4.7586 -4.2224 H 0 0 0 0 0 0 2.2507 4.9009 1.3646 H 0 0 0 0 0 0 2.6627 4.4289 -0.2674 H 0 0 0 0 0 0 4.3936 1.1809 0.8607 H 0 0 0 0 0 0 4.1520 2.1430 -0.5757 H 0 0 0 0 0 0 4.1968 2.2264 3.1381 H 0 0 0 0 0 0 3.2359 3.6797 3.3633 H 0 0 0 0 0 0 2.4643 2.1787 2.8780 H 0 0 0 0 0 0 5.1042 4.2924 0.1447 H 0 0 0 0 0 0 4.8369 4.8939 1.7740 H 0 0 0 0 0 0 5.7450 3.4088 1.5226 H 0 0 0 0 0 0 2.7108 -2.5403 -0.4132 H 0 0 0 0 0 0 1.0389 -2.9566 -0.4197 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 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 46 1 0 0 0 28 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 M END > ZINC00727472 > 11_R_6_10_13_12 > 47.867 > 8.26114e-05 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC00727472-113 $$$$ ZINC00727473 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.4089 -1.6283 0.4055 C 0 0 0 0 0 0 0.6854 -0.6775 0.9074 C 0 0 0 0 0 0 0.2928 -0.0633 2.1277 O 0 0 0 0 0 0 -0.4309 1.0830 2.1161 C 0 0 0 0 0 0 -0.7359 1.6679 1.0746 O 0 0 0 0 0 0 -0.8299 1.5676 3.4766 C 0 0 0 0 0 0 -0.1986 1.2275 4.6376 C 0 0 0 0 0 0 -0.5857 1.7394 5.8536 O 0 0 0 0 0 0 -1.4900 2.7705 5.9120 C 0 0 0 0 0 0 -2.1847 3.1793 4.8314 C 0 0 0 0 0 0 -2.0445 2.5014 3.4758 C 0 0 2 0 0 0 -1.8545 3.2932 2.7483 H 0 0 0 0 0 0 -3.3223 1.7571 3.0883 C 0 0 0 0 0 0 -3.7915 0.6802 3.8891 C 0 0 0 0 0 0 -4.9693 -0.0199 3.5433 C 0 0 0 0 0 0 -5.6543 0.3839 2.3872 C 0 0 0 0 0 0 -5.2039 1.4275 1.6058 C 0 0 0 0 0 0 -4.0377 2.1394 1.9272 C 0 0 0 0 0 0 -6.0460 1.6058 0.5568 O 0 0 0 0 0 0 -7.0536 0.6394 0.7052 C 0 0 0 0 0 0 -6.7935 -0.1258 1.8542 O 0 0 0 0 0 0 -3.1000 4.3409 4.9479 C 0 0 0 0 0 0 -3.7119 4.8222 3.9954 O 0 0 0 0 0 0 -3.2441 5.0166 6.3187 C 0 0 0 0 0 0 -2.9805 4.0703 7.5167 C 0 0 0 0 0 0 -1.6246 3.3561 7.3080 C 0 0 0 0 0 0 -4.1170 3.0318 7.6609 C 0 0 0 0 0 0 -2.9225 4.9029 8.8110 C 0 0 0 0 0 0 0.8878 0.3873 4.7914 N 0 0 0 0 0 0 -0.0965 -2.1287 -0.5109 H 0 0 0 0 0 0 -0.6347 -2.3949 1.1467 H 0 0 0 0 0 0 -1.3313 -1.0877 0.1894 H 0 0 0 0 0 0 1.6003 -1.2410 1.0899 H 0 0 0 0 0 0 0.9282 0.0689 0.1491 H 0 0 0 0 0 0 -3.2447 0.3872 4.7740 H 0 0 0 0 0 0 -5.3338 -0.8388 4.1450 H 0 0 0 0 0 0 -3.7033 2.9547 1.3023 H 0 0 0 0 0 0 -8.0202 1.1342 0.8064 H 0 0 0 0 0 0 -7.0693 -0.0091 -0.1714 H 0 0 0 0 0 0 -4.2419 5.4501 6.3895 H 0 0 0 0 0 0 -2.5422 5.8502 6.3402 H 0 0 0 0 0 0 -1.4823 2.5673 8.0483 H 0 0 0 0 0 0 -0.8000 4.0577 7.4429 H 0 0 0 0 0 0 -3.9543 2.3824 8.5220 H 0 0 0 0 0 0 -5.0829 3.5190 7.8009 H 0 0 0 0 0 0 -4.2078 2.3856 6.7871 H 0 0 0 0 0 0 -2.1376 5.6591 8.7674 H 0 0 0 0 0 0 -3.8642 5.4226 8.9926 H 0 0 0 0 0 0 -2.7223 4.2755 9.6806 H 0 0 0 0 0 0 1.1780 -0.1999 4.0189 H 0 0 0 0 0 0 1.1840 0.0885 5.7092 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 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 46 1 0 0 0 28 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 M END > ZINC00727473 > 11_S_6_10_13_12 > 49.2243 > 7.64927e-05 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC00727473-114 $$$$ ZINC00751859 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.0341 4.3136 -2.0085 C 0 0 0 0 0 0 2.3010 4.0406 -0.5109 C 0 0 0 0 0 0 1.0866 3.2627 0.0923 C 0 0 0 0 0 0 1.1764 1.7823 -0.1418 C 0 0 0 0 0 0 2.3181 1.1394 -0.5273 C 0 0 0 0 0 0 2.0946 -0.5734 -0.7408 S 0 0 0 0 0 0 0.4059 -0.3399 -0.2677 C 0 0 0 0 0 0 0.0797 0.9278 0.0090 N 0 0 0 0 0 0 -0.6022 -1.3179 -0.1649 N 0 0 0 0 0 0 -0.5007 -2.6358 -0.3845 C 0 0 0 0 0 0 0.5478 -3.2296 -0.6257 O 0 0 0 0 0 0 -1.7830 -3.3962 -0.2179 C 0 0 0 0 0 0 -3.0182 -2.8399 -0.6177 C 0 0 0 0 0 0 -4.2177 -3.5609 -0.4715 C 0 0 0 0 0 0 -4.1743 -4.8671 0.0773 C 0 0 0 0 0 0 -2.9411 -5.4476 0.4666 C 0 0 0 0 0 0 -1.7571 -4.7036 0.3087 C 0 0 0 0 0 0 -2.8099 -6.7112 1.0008 O 0 0 0 0 0 0 -3.9759 -7.5086 1.1439 C 0 0 0 0 0 0 -5.3694 -2.9265 -0.8836 O 0 0 0 0 0 0 -6.5986 -3.6312 -0.7864 C 0 0 0 0 0 0 3.5944 1.7850 -0.7522 C 0 0 0 0 0 0 4.5868 1.2146 -1.1993 O 0 0 0 0 0 0 3.6490 3.2638 -0.3451 C 0 0 0 0 0 0 2.4356 5.3999 0.2041 C 0 0 0 0 0 0 1.1342 4.9131 -2.1525 H 0 0 0 0 0 0 2.8609 4.8560 -2.4693 H 0 0 0 0 0 0 1.8977 3.3903 -2.5732 H 0 0 0 0 0 0 0.1456 3.6566 -0.2945 H 0 0 0 0 0 0 1.0483 3.4298 1.1696 H 0 0 0 0 0 0 -1.5109 -0.9783 0.0988 H 0 0 0 0 0 0 -3.0624 -1.8535 -1.0564 H 0 0 0 0 0 0 -5.0867 -5.4267 0.1954 H 0 0 0 0 0 0 -0.8132 -5.1453 0.5984 H 0 0 0 0 0 0 -3.6995 -8.4769 1.5610 H 0 0 0 0 0 0 -4.6919 -7.0486 1.8262 H 0 0 0 0 0 0 -4.4560 -7.6896 0.1813 H 0 0 0 0 0 0 -6.5840 -4.5432 -1.3847 H 0 0 0 0 0 0 -6.8344 -3.8803 0.2491 H 0 0 0 0 0 0 -7.4044 -3.0024 -1.1649 H 0 0 0 0 0 0 4.4425 3.7511 -0.9119 H 0 0 0 0 0 0 3.9601 3.2866 0.6992 H 0 0 0 0 0 0 2.6367 5.2757 1.2690 H 0 0 0 0 0 0 3.2522 5.9911 -0.2130 H 0 0 0 0 0 0 1.5240 5.9920 0.1117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 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 31 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 32 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00751859 > 1.05144 > 8.31218e-05 > 1 > ZINC00751859-115 $$$$ ZINC00755212 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.5258 -4.7283 4.1957 C 0 0 0 0 0 0 4.8708 -3.3733 3.9658 C 0 0 0 0 0 0 5.5187 -2.4736 3.4381 O 0 0 0 0 0 0 3.5878 -3.2674 4.3521 N 0 0 0 0 0 0 2.7265 -2.1401 4.2721 C 0 0 0 0 0 0 3.1968 -0.8039 4.2381 C 0 0 0 0 0 0 2.2856 0.2687 4.1762 C 0 0 0 0 0 0 0.9019 0.0146 4.1473 C 0 0 0 0 0 0 0.4239 -1.3089 4.2087 C 0 0 0 0 0 0 1.3349 -2.3820 4.2730 C 0 0 0 0 0 0 -0.2567 1.3848 4.0508 S 0 0 0 0 0 0 0.1462 2.3803 5.0549 O 0 0 0 0 0 0 -1.6209 0.8356 4.0563 O 0 0 0 0 0 0 0.0530 2.0788 2.4756 N 0 0 0 0 0 0 -0.6897 1.6733 1.2528 C 0 0 0 0 0 0 -2.1740 2.0863 1.2976 C 0 0 0 0 0 0 -2.9780 0.8176 0.9901 C 0 0 0 0 0 0 -1.9985 -0.1141 0.2771 C 0 0 0 0 0 0 -0.6638 0.1628 0.9656 C 0 0 0 0 0 0 1.2039 2.9959 2.3070 C 0 0 0 0 0 0 0.7875 4.3686 1.7426 C 0 0 0 0 0 0 1.8788 4.7406 0.7376 C 0 0 0 0 0 0 2.3529 3.4028 0.1725 C 0 0 0 0 0 0 2.2836 2.4348 1.3572 C 0 0 0 0 0 0 5.0199 -5.5019 3.6183 H 0 0 0 0 0 0 6.5705 -4.7013 3.8838 H 0 0 0 0 0 0 5.4950 -4.9962 5.2518 H 0 0 0 0 0 0 3.1683 -4.1168 4.6942 H 0 0 0 0 0 0 4.2529 -0.5787 4.2689 H 0 0 0 0 0 0 2.6431 1.2864 4.1601 H 0 0 0 0 0 0 -0.6407 -1.4930 4.2016 H 0 0 0 0 0 0 0.9512 -3.3911 4.3137 H 0 0 0 0 0 0 -0.2576 2.1649 0.3819 H 0 0 0 0 0 0 -2.3664 2.8462 0.5393 H 0 0 0 0 0 0 -2.4709 2.5185 2.2541 H 0 0 0 0 0 0 -3.2987 0.3593 1.9272 H 0 0 0 0 0 0 -3.8728 1.0205 0.4011 H 0 0 0 0 0 0 -2.2947 -1.1616 0.3410 H 0 0 0 0 0 0 -1.9343 0.1524 -0.7788 H 0 0 0 0 0 0 -0.6331 -0.4214 1.8804 H 0 0 0 0 0 0 0.1910 -0.1344 0.3575 H 0 0 0 0 0 0 1.6689 3.1710 3.2776 H 0 0 0 0 0 0 -0.1736 4.3221 1.2309 H 0 0 0 0 0 0 0.6845 5.1163 2.5301 H 0 0 0 0 0 0 2.7028 5.2317 1.2574 H 0 0 0 0 0 0 1.5218 5.4219 -0.0354 H 0 0 0 0 0 0 3.3520 3.4614 -0.2606 H 0 0 0 0 0 0 1.6735 3.0753 -0.6151 H 0 0 0 0 0 0 3.2450 2.4293 1.8729 H 0 0 0 0 0 0 2.0979 1.4089 1.0380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 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 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 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 20 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 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 40 1 0 0 0 19 41 1 0 0 0 20 24 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 24 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 M END > ZINC00755212 > 21.1248 > 0.000170049 > 1 > ZINC00755212-116 $$$$ ZINC00775968 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.2990 1.3035 -1.6962 C 0 0 0 0 0 0 1.7465 1.0760 -0.2816 C 0 0 0 0 0 0 2.6649 1.6744 0.7925 C 0 0 0 0 0 0 0.4183 1.6638 -0.1611 N 0 0 0 0 0 0 -0.7383 1.0245 -0.3763 C 0 0 0 0 0 0 -0.8197 -0.1495 -0.7251 O 0 0 0 0 0 0 -1.9561 1.8453 -0.1243 C 0 0 0 0 0 0 -2.3363 2.3131 1.0978 C 0 0 0 0 0 0 -3.4815 3.0213 0.9662 O 0 0 0 0 0 0 -3.8602 2.9966 -0.3832 N 0 0 0 0 0 0 -2.9492 2.2898 -1.0514 C 0 0 0 0 0 0 -3.1337 2.1499 -2.5643 C 0 0 0 0 0 0 -2.0086 1.3550 -3.2549 C 0 0 0 0 0 0 -4.4618 1.4217 -2.8502 C 0 0 0 0 0 0 -3.1570 3.5535 -3.2037 C 0 0 0 0 0 0 -1.7723 2.1761 2.4324 C 0 0 0 0 0 0 -2.0614 1.0012 3.1679 C 0 0 0 0 0 0 -1.5427 0.8827 4.4650 C 0 0 0 0 0 0 -0.7690 1.8744 5.0261 C 0 0 0 0 0 0 -0.4548 3.0463 4.3242 C 0 0 0 0 0 0 -0.9513 3.1936 3.0049 C 0 0 0 0 0 0 -0.5863 4.3991 2.2446 N 0 3 0 0 0 0 -0.6495 5.4761 2.8250 O 0 0 0 0 0 0 -0.1735 4.2550 1.0971 O 0 5 0 0 0 0 -0.4020 1.5111 6.2804 O 0 0 0 0 0 0 -0.9790 0.2485 6.4992 C 0 0 0 0 0 0 -1.6889 -0.1352 5.3492 O 0 0 0 0 0 0 1.6523 0.8474 -2.4471 H 0 0 0 0 0 0 2.3838 2.3654 -1.9294 H 0 0 0 0 0 0 3.2883 0.8584 -1.8067 H 0 0 0 0 0 0 1.6820 -0.0004 -0.1053 H 0 0 0 0 0 0 2.2748 1.4866 1.7936 H 0 0 0 0 0 0 3.6611 1.2332 0.7438 H 0 0 0 0 0 0 2.7750 2.7530 0.6726 H 0 0 0 0 0 0 0.3645 2.6438 0.0892 H 0 0 0 0 0 0 -1.9805 0.3205 -2.9141 H 0 0 0 0 0 0 -2.1555 1.3196 -4.3346 H 0 0 0 0 0 0 -1.0297 1.8023 -3.0813 H 0 0 0 0 0 0 -5.3139 1.9715 -2.4484 H 0 0 0 0 0 0 -4.6307 1.2972 -3.9199 H 0 0 0 0 0 0 -4.4712 0.4308 -2.3947 H 0 0 0 0 0 0 -2.2320 4.0940 -3.0001 H 0 0 0 0 0 0 -3.2806 3.5015 -4.2855 H 0 0 0 0 0 0 -3.9777 4.1575 -2.8146 H 0 0 0 0 0 0 -2.6743 0.2175 2.7457 H 0 0 0 0 0 0 0.1604 3.8117 4.7743 H 0 0 0 0 0 0 -1.6600 0.2987 7.3500 H 0 0 0 0 0 0 -0.1965 -0.4823 6.7079 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 11 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 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 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 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 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 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00775968 > -8.79451 > 4.92738e-05 > 1 > ZINC00775968-117 $$$$ ZINC00776282 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.2098 1.4594 -0.2436 C 0 0 0 0 0 0 2.8272 2.1153 -0.1242 C 0 0 0 0 0 0 2.7618 3.4011 -0.9674 C 0 0 0 0 0 0 1.7158 1.1155 -0.4954 C 0 0 0 0 0 0 0.3989 1.7029 -0.3084 N 0 0 0 0 0 0 -0.7481 1.0415 -0.4871 C 0 0 0 0 0 0 -0.8086 -0.1340 -0.8342 O 0 0 0 0 0 0 -1.9768 1.8327 -0.1968 C 0 0 0 0 0 0 -2.3292 2.2933 1.0365 C 0 0 0 0 0 0 -3.4942 2.9744 0.9409 O 0 0 0 0 0 0 -3.9153 2.9382 -0.3955 N 0 0 0 0 0 0 -3.0104 2.2508 -1.0915 C 0 0 0 0 0 0 -3.2417 2.1034 -2.5973 C 0 0 0 0 0 0 -2.1271 1.3247 -3.3222 C 0 0 0 0 0 0 -4.5660 1.3522 -2.8384 C 0 0 0 0 0 0 -3.3093 3.5045 -3.2387 C 0 0 0 0 0 0 -1.7211 2.1726 2.3532 C 0 0 0 0 0 0 -1.9514 0.9887 3.0950 C 0 0 0 0 0 0 -1.3926 0.8864 4.3768 C 0 0 0 0 0 0 -0.6355 1.9022 4.9170 C 0 0 0 0 0 0 -0.3787 3.0836 4.2078 C 0 0 0 0 0 0 -0.9168 3.2155 2.9033 C 0 0 0 0 0 0 -0.6121 4.4323 2.1340 N 0 3 0 0 0 0 -0.6814 5.5060 2.7199 O 0 0 0 0 0 0 -0.2395 4.3022 0.9713 O 0 5 0 0 0 0 -0.2220 1.5505 6.1601 O 0 0 0 0 0 0 -0.7519 0.2701 6.3936 C 0 0 0 0 0 0 -1.4814 -0.1358 5.2636 O 0 0 0 0 0 0 4.4175 1.1523 -1.2694 H 0 0 0 0 0 0 5.0003 2.1446 0.0641 H 0 0 0 0 0 0 4.2822 0.5735 0.3884 H 0 0 0 0 0 0 2.6921 2.3967 0.9217 H 0 0 0 0 0 0 1.8230 3.9367 -0.8264 H 0 0 0 0 0 0 3.5636 4.0888 -0.6968 H 0 0 0 0 0 0 2.8599 3.1821 -2.0312 H 0 0 0 0 0 0 1.7942 0.2176 0.1211 H 0 0 0 0 0 0 1.8200 0.7934 -1.5333 H 0 0 0 0 0 0 0.3526 2.6829 -0.0589 H 0 0 0 0 0 0 -2.0696 0.2926 -2.9778 H 0 0 0 0 0 0 -2.3098 1.2815 -4.3961 H 0 0 0 0 0 0 -1.1509 1.7898 -3.1840 H 0 0 0 0 0 0 -5.4140 1.8889 -2.4111 H 0 0 0 0 0 0 -4.7670 1.2214 -3.9018 H 0 0 0 0 0 0 -4.5442 0.3627 -2.3801 H 0 0 0 0 0 0 -2.3873 4.0609 -3.0668 H 0 0 0 0 0 0 -3.4674 3.4475 -4.3158 H 0 0 0 0 0 0 -4.1267 4.0959 -2.8241 H 0 0 0 0 0 0 -2.5513 0.1863 2.6896 H 0 0 0 0 0 0 0.2245 3.8679 4.6413 H 0 0 0 0 0 0 -1.4098 0.2982 7.2633 H 0 0 0 0 0 0 0.0592 -0.4354 6.5792 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 6 1 0 0 0 5 38 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 17 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 13 15 1 0 0 0 13 16 1 0 0 0 14 39 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 15 44 1 0 0 0 16 45 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 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 26 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 23 25 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 M CHG 2 23 1 25 -1 M END > ZINC00776282 > -13.736 > 5.63885e-05 > 1 > ZINC00776282-118 $$$$ ZINC00780227 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.2875 -0.8342 0.4337 C 0 0 0 0 0 0 -0.1202 -0.0639 0.0019 N 0 0 0 0 0 0 -0.1049 1.3402 0.0889 C 0 0 0 0 0 0 1.0667 2.0265 0.1271 C 0 0 0 0 0 0 2.4219 1.3217 0.1132 C 0 0 2 0 0 0 2.2471 -0.0922 -0.4348 C 0 0 0 0 0 0 1.0379 -0.7081 -0.4669 C 0 0 0 0 0 0 0.8421 -2.1054 -1.0639 C 0 0 0 0 0 0 1.9724 -2.5027 -2.0247 C 0 0 0 0 0 0 3.3495 -2.2132 -1.4168 C 0 0 0 0 0 0 3.4567 -0.7496 -0.9938 C 0 0 0 0 0 0 4.5384 -0.1800 -1.1345 O 0 0 0 0 0 0 3.0750 1.3147 1.4934 C 0 0 0 0 0 0 2.4374 0.6872 2.5862 C 0 0 0 0 0 0 3.0478 0.6838 3.8536 C 0 0 0 0 0 0 4.2953 1.3075 4.0292 C 0 0 0 0 0 0 4.9490 1.9395 2.9541 C 0 0 0 0 0 0 4.3276 1.9379 1.6810 C 0 0 0 0 0 0 6.1691 2.5222 3.2302 O 0 0 0 0 0 0 6.8458 3.1735 2.1646 C 0 0 0 0 0 0 4.8994 1.3129 5.2482 O 0 0 0 0 0 0 1.0890 3.5124 0.0891 C 0 0 0 0 0 0 2.1207 4.1794 0.1577 O 0 0 0 0 0 0 -0.2334 4.2533 -0.0974 C 0 0 0 0 0 0 -1.3872 3.4973 0.5678 C 0 0 0 0 0 0 -1.4689 2.0436 0.0794 C 0 0 0 0 0 0 -2.0772 -0.7860 -0.3166 H 0 0 0 0 0 0 -1.0561 -1.8824 0.6176 H 0 0 0 0 0 0 -1.6766 -0.4472 1.3756 H 0 0 0 0 0 0 3.0600 1.8639 -0.5878 H 0 0 0 0 0 0 0.8160 -2.8234 -0.2428 H 0 0 0 0 0 0 -0.1142 -2.1748 -1.5845 H 0 0 0 0 0 0 1.8678 -1.9505 -2.9603 H 0 0 0 0 0 0 1.8913 -3.5591 -2.2824 H 0 0 0 0 0 0 4.1394 -2.4383 -2.1336 H 0 0 0 0 0 0 3.5211 -2.8381 -0.5405 H 0 0 0 0 0 0 1.4788 0.2066 2.4568 H 0 0 0 0 0 0 2.5626 0.2050 4.6911 H 0 0 0 0 0 0 4.7947 2.4106 0.8306 H 0 0 0 0 0 0 7.0837 2.4773 1.3590 H 0 0 0 0 0 0 6.2572 4.0007 1.7650 H 0 0 0 0 0 0 7.7855 3.5854 2.5319 H 0 0 0 0 0 0 5.7193 1.7800 5.1576 H 0 0 0 0 0 0 -0.1431 5.2560 0.3208 H 0 0 0 0 0 0 -0.4162 4.3653 -1.1660 H 0 0 0 0 0 0 -1.2474 3.5104 1.6503 H 0 0 0 0 0 0 -2.3299 4.0104 0.3757 H 0 0 0 0 0 0 -1.8390 2.0289 -0.9469 H 0 0 0 0 0 0 -2.2135 1.5298 0.6845 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 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 22 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 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 10 36 1 0 0 0 11 12 2 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 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 26 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 M END > ZINC00780227 > 18.7294 > 9.28673e-05 > 1 > 5_ANS_4_6_13_30 > 5_ANS_4_6_13_30 > ZINC00780227-119 $$$$ ZINC00780233 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.1468 3.7972 2.6394 C 0 0 0 0 0 0 6.8346 3.2206 2.1053 C 0 0 0 0 0 0 6.1645 2.5702 3.1752 O 0 0 0 0 0 0 4.9460 1.9789 2.9097 C 0 0 0 0 0 0 4.3150 1.9662 1.6414 C 0 0 0 0 0 0 3.0650 1.3341 1.4671 C 0 0 0 0 0 0 2.4397 0.7089 2.5684 C 0 0 0 0 0 0 3.0597 0.7167 3.8311 C 0 0 0 0 0 0 4.3046 1.3493 3.9932 C 0 0 0 0 0 0 4.9189 1.3662 5.2069 O 0 0 0 0 0 0 2.4014 1.3289 0.0919 C 0 0 1 0 0 0 1.0412 2.0239 0.1124 C 0 0 0 0 0 0 -0.1256 1.3288 0.0873 C 0 0 0 0 0 0 -1.4947 2.0222 0.0844 C 0 0 0 0 0 0 -1.4199 3.4792 0.5642 C 0 0 0 0 0 0 -0.2770 4.2398 -0.1143 C 0 0 0 0 0 0 1.0524 3.5097 0.0659 C 0 0 0 0 0 0 2.0796 4.1846 0.1224 O 0 0 0 0 0 0 -0.1312 -0.0757 0.0083 N 0 0 0 0 0 0 1.0279 -0.7140 -0.4661 C 0 0 0 0 0 0 2.2327 -0.0892 -0.4470 C 0 0 0 0 0 0 3.4427 -0.7408 -1.0121 C 0 0 0 0 0 0 4.5189 -0.1640 -1.1650 O 0 0 0 0 0 0 3.3429 -2.2076 -1.4257 C 0 0 0 0 0 0 1.9633 -2.5106 -2.0212 C 0 0 0 0 0 0 0.8376 -2.1161 -1.0538 C 0 0 0 0 0 0 -1.2893 -0.8521 0.4537 C 0 0 0 0 0 0 7.9608 4.5160 3.4375 H 0 0 0 0 0 0 8.7856 3.0089 3.0380 H 0 0 0 0 0 0 8.6975 4.3080 1.8494 H 0 0 0 0 0 0 7.0447 2.5137 1.3009 H 0 0 0 0 0 0 6.2175 4.0252 1.7017 H 0 0 0 0 0 0 4.7726 2.4367 0.7847 H 0 0 0 0 0 0 1.4832 0.2216 2.4491 H 0 0 0 0 0 0 2.5842 0.2398 4.6751 H 0 0 0 0 0 0 5.7347 1.8383 5.1044 H 0 0 0 0 0 0 3.0302 1.8720 -0.6168 H 0 0 0 0 0 0 -1.8727 1.9991 -0.9388 H 0 0 0 0 0 0 -2.2308 1.5064 0.6982 H 0 0 0 0 0 0 -1.2717 3.4993 1.6454 H 0 0 0 0 0 0 -2.3679 3.9843 0.3766 H 0 0 0 0 0 0 -0.1907 5.2455 0.2977 H 0 0 0 0 0 0 -0.4689 4.3446 -1.1819 H 0 0 0 0 0 0 4.1289 -2.4311 -2.1474 H 0 0 0 0 0 0 3.5260 -2.8261 -0.5472 H 0 0 0 0 0 0 1.8474 -1.9645 -2.9590 H 0 0 0 0 0 0 1.8880 -3.5690 -2.2723 H 0 0 0 0 0 0 0.8232 -2.8296 -0.2286 H 0 0 0 0 0 0 -0.1222 -2.1953 -1.5665 H 0 0 0 0 0 0 -2.0852 -0.8140 -0.2906 H 0 0 0 0 0 0 -1.0487 -1.8975 0.6416 H 0 0 0 0 0 0 -1.6738 -0.4625 1.3964 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 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 21 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 19 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 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 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 26 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 27 52 1 0 0 0 M END > ZINC00780233 > 16.5648 > 7.68816e-05 > 1 > 11_ANR_6_12_21_37 > 11_ANR_6_12_21_37 > ZINC00780233-120 $$$$ ZINC00792936 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.8075 2.8390 -2.5072 C 0 0 0 0 0 0 -4.3453 2.2322 -1.2004 C 0 0 0 0 0 0 -3.2373 1.1894 -1.3192 C 0 0 1 0 0 0 -2.4571 0.9722 0.0010 C 0 0 2 0 0 0 -2.2071 -0.0897 0.0477 H 0 0 0 0 0 0 -3.3175 1.2807 1.2224 C 0 0 0 0 0 0 -4.4386 2.0404 1.1291 C 0 0 0 0 0 0 -4.8563 2.5912 -0.0889 N 0 0 0 0 0 0 -5.3348 2.3407 2.3223 C 0 0 0 0 0 0 -5.1920 1.2913 3.4346 C 0 0 0 0 0 0 -3.7165 1.0267 3.7672 C 0 0 0 0 0 0 -2.9242 0.6575 2.5125 C 0 0 0 0 0 0 -1.9895 -0.1352 2.6205 O 0 0 0 0 0 0 -1.1402 1.7440 -0.0109 C 0 0 0 0 0 0 -1.1385 3.1539 0.0350 C 0 0 0 0 0 0 0.0779 3.8581 0.0060 C 0 0 0 0 0 0 1.3007 3.1624 -0.0801 C 0 0 0 0 0 0 1.3189 1.7487 -0.0947 C 0 0 0 0 0 0 0.0866 1.0481 -0.0681 C 0 0 0 0 0 0 2.5529 1.1324 -0.1366 O 0 0 0 0 0 0 2.5994 -0.2864 -0.1183 C 0 0 0 0 0 0 2.4788 3.8647 -0.0879 O 0 0 0 0 0 0 3.0449 4.1758 -1.2686 C 0 0 0 0 0 0 2.5707 3.9667 -2.3859 O 0 0 0 0 0 0 4.3916 4.8610 -1.1000 C 0 0 0 0 0 0 -3.8235 -0.0709 -1.8023 C 0 0 0 0 0 0 -4.2810 -1.0632 -2.1833 N 0 0 0 0 0 0 -5.5718 3.5972 -2.3322 H 0 0 0 0 0 0 -3.9707 3.3096 -3.0233 H 0 0 0 0 0 0 -5.2310 2.0702 -3.1538 H 0 0 0 0 0 0 -2.5447 1.4917 -2.1050 H 0 0 0 0 0 0 -6.3754 2.4013 1.9991 H 0 0 0 0 0 0 -5.0695 3.3275 2.7043 H 0 0 0 0 0 0 -5.6654 0.3595 3.1202 H 0 0 0 0 0 0 -5.7249 1.6190 4.3276 H 0 0 0 0 0 0 -3.6288 0.2210 4.4965 H 0 0 0 0 0 0 -3.2619 1.9122 4.2113 H 0 0 0 0 0 0 -2.0659 3.7059 0.0942 H 0 0 0 0 0 0 0.0767 4.9375 0.0405 H 0 0 0 0 0 0 0.0649 -0.0307 -0.0822 H 0 0 0 0 0 0 3.6395 -0.6117 -0.1369 H 0 0 0 0 0 0 2.1447 -0.6893 0.7879 H 0 0 0 0 0 0 2.1059 -0.7126 -0.9926 H 0 0 0 0 0 0 4.2755 5.7881 -0.5398 H 0 0 0 0 0 0 5.0782 4.2084 -0.5614 H 0 0 0 0 0 0 4.8224 5.0922 -2.0739 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 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 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 M END > ZINC00792936 > 4_S_6_14_3_5 > 15.8743 > 0.000112367 > 1 > 3_R_26_2_4_31 > 4_S_6_14_3_5 > 3_R_26_2_4_31 > 4_S_6_14_3_5 > ZINC00792936-121 $$$$ ZINC00792937 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6674 2.6067 4.5634 C 0 0 0 0 0 0 -0.2826 2.4347 3.3982 C 0 0 0 0 0 0 -1.7252 2.8581 3.6624 C 0 0 2 0 0 0 -2.7397 2.2433 2.6656 C 0 0 1 0 0 0 -3.4936 3.0099 2.4757 H 0 0 0 0 0 0 -2.0906 1.9156 1.3252 C 0 0 0 0 0 0 -0.7449 1.7933 1.1961 C 0 0 0 0 0 0 0.1185 1.9566 2.2868 N 0 0 0 0 0 0 -0.0659 1.4915 -0.1326 C 0 0 0 0 0 0 -0.9348 1.8890 -1.3355 C 0 0 0 0 0 0 -2.3695 1.3628 -1.1869 C 0 0 0 0 0 0 -2.9825 1.8051 0.1420 C 0 0 0 0 0 0 -4.1871 2.0534 0.1806 O 0 0 0 0 0 0 -3.4628 1.0445 3.2750 C 0 0 0 0 0 0 -2.7395 -0.0973 3.6795 C 0 0 0 0 0 0 -3.4138 -1.1974 4.2381 C 0 0 0 0 0 0 -4.8165 -1.1777 4.3750 C 0 0 0 0 0 0 -5.5564 -0.0399 3.9791 C 0 0 0 0 0 0 -4.8660 1.0681 3.4268 C 0 0 0 0 0 0 -6.9232 -0.0761 4.1625 O 0 0 0 0 0 0 -7.7075 0.9358 3.5485 C 0 0 0 0 0 0 -5.4559 -2.2491 4.9451 O 0 0 0 0 0 0 -5.9558 -3.2123 4.1488 C 0 0 0 0 0 0 -5.8308 -3.2909 2.9264 O 0 0 0 0 0 0 -6.7212 -4.2676 4.9312 C 0 0 0 0 0 0 -1.7957 4.3279 3.6536 C 0 0 0 0 0 0 -1.8541 5.4836 3.6495 N 0 0 0 0 0 0 0.2984 2.0694 5.4369 H 0 0 0 0 0 0 1.6564 2.2190 4.3158 H 0 0 0 0 0 0 0.7687 3.6621 4.8173 H 0 0 0 0 0 0 -1.9993 2.5759 4.6791 H 0 0 0 0 0 0 0.1487 0.4223 -0.1662 H 0 0 0 0 0 0 0.8964 2.0038 -0.1830 H 0 0 0 0 0 0 -0.9554 2.9764 -1.4273 H 0 0 0 0 0 0 -0.4907 1.5125 -2.2573 H 0 0 0 0 0 0 -2.9938 1.7196 -2.0065 H 0 0 0 0 0 0 -2.3820 0.2735 -1.2247 H 0 0 0 0 0 0 -1.6666 -0.1436 3.5593 H 0 0 0 0 0 0 -2.8575 -2.0692 4.5494 H 0 0 0 0 0 0 -5.4036 1.9465 3.1037 H 0 0 0 0 0 0 -7.5183 0.9936 2.4754 H 0 0 0 0 0 0 -8.7636 0.7035 3.6842 H 0 0 0 0 0 0 -7.5244 1.9108 4.0016 H 0 0 0 0 0 0 -7.5531 -3.8079 5.4639 H 0 0 0 0 0 0 -7.1164 -5.0257 4.2555 H 0 0 0 0 0 0 -6.0649 -4.7512 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 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 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 M END > ZINC00792937 > 4_R_6_14_3_5 > 16.3111 > 6.26353e-05 > 1 > 3_S_26_2_4_31 > 4_R_6_14_3_5 > 3_S_26_2_4_31 > 4_R_6_14_3_5 > ZINC00792937-122 $$$$ ZINC00794383 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.2423 7.4805 -4.7837 C 0 0 0 0 0 0 3.3840 7.8089 -3.5501 C 0 0 0 0 0 0 2.1179 8.5892 -3.9344 C 0 0 0 0 0 0 3.0335 6.6000 -2.8077 N 0 0 0 0 0 0 3.1683 6.3018 -1.4623 C 0 0 0 0 0 0 2.6563 5.0442 -1.2200 C 0 0 0 0 0 0 2.2406 4.6657 -2.5348 C 0 0 0 0 0 0 2.4537 5.5762 -3.4605 N 0 0 0 0 0 0 1.6476 3.5094 -2.9388 O 0 0 0 0 0 0 2.5260 4.1705 0.0155 C 0 0 1 0 0 0 3.3164 3.4190 0.0069 H 0 0 0 0 0 0 2.7054 5.0905 1.5615 S 0 0 0 0 0 0 4.3638 5.7480 1.2910 C 0 0 0 0 0 0 4.3321 7.0826 0.5583 C 0 0 0 0 0 0 4.9110 8.0475 1.0460 O 0 0 0 0 0 0 3.7120 7.2174 -0.6188 N 0 0 0 0 0 0 1.1853 3.4475 0.0508 C 0 0 0 0 0 0 -0.0191 4.1788 0.0414 C 0 0 0 0 0 0 -1.2555 3.5093 0.0479 C 0 0 0 0 0 0 -1.3079 2.0936 0.0658 C 0 0 0 0 0 0 -0.1027 1.3537 0.0810 C 0 0 0 0 0 0 1.1382 2.0385 0.0746 C 0 0 0 0 0 0 -0.2140 -0.0211 0.0953 O 0 0 0 0 0 0 0.9709 -0.8009 0.1417 C 0 0 0 0 0 0 -2.4847 1.3738 0.0679 O 0 0 0 0 0 0 -3.7137 2.0838 0.0658 C 0 0 0 0 0 0 3.6898 6.8772 -5.5056 H 0 0 0 0 0 0 4.5661 8.3884 -5.2925 H 0 0 0 0 0 0 5.1348 6.9210 -4.5028 H 0 0 0 0 0 0 3.9865 8.4450 -2.9021 H 0 0 0 0 0 0 2.3663 9.5185 -4.4472 H 0 0 0 0 0 0 1.4815 8.0031 -4.5990 H 0 0 0 0 0 0 1.5280 8.8429 -3.0534 H 0 0 0 0 0 0 1.1187 3.1122 -2.2622 H 0 0 0 0 0 0 4.8283 5.9013 2.2657 H 0 0 0 0 0 0 4.9876 5.0341 0.7533 H 0 0 0 0 0 0 3.7817 8.1527 -0.9858 H 0 0 0 0 0 0 0.0045 5.2597 0.0297 H 0 0 0 0 0 0 -2.1531 4.1078 0.0397 H 0 0 0 0 0 0 2.0698 1.4944 0.0859 H 0 0 0 0 0 0 1.5907 -0.6376 -0.7409 H 0 0 0 0 0 0 1.5530 -0.5894 1.0397 H 0 0 0 0 0 0 0.7036 -1.8573 0.1646 H 0 0 0 0 0 0 -3.8128 2.7124 0.9517 H 0 0 0 0 0 0 -3.8180 2.6981 -0.8295 H 0 0 0 0 0 0 -4.5388 1.3717 0.0739 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 4 1 0 0 0 2 30 1 0 0 0 3 31 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 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 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 2 0 0 0 14 16 1 0 0 0 16 37 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 39 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00794383 > 10_S_12_6_17_11 > -4.75353 > 9.96256e-05 > 1 > 10_S_12_6_17_11 > 10_S_12_6_17_11 > ZINC00794383-123 $$$$ ZINC00804244 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.8416 10.5456 0.0385 C 0 0 0 0 0 0 -3.5743 9.4248 -0.9918 C 0 0 0 0 0 0 -2.0584 9.3372 -1.2961 C 0 0 0 0 0 0 -1.2636 8.6411 -0.1971 C 0 0 0 0 0 0 -1.8046 7.7923 0.7142 C 0 0 0 0 0 0 -0.9563 7.1296 1.8080 C 0 0 2 0 0 0 -1.4009 7.3788 2.7724 H 0 0 0 0 0 0 0.3853 7.7030 1.7971 N 0 0 0 0 0 0 0.9003 8.5372 0.8949 C 0 0 0 0 0 0 2.1540 8.8781 1.1286 N 0 0 0 0 0 0 2.3649 8.1693 2.2832 C 0 0 0 0 0 0 1.3299 7.4562 2.7340 N 0 0 0 0 0 0 0.0904 8.9628 -0.1495 N 0 0 0 0 0 0 -0.8799 5.6108 1.6544 C 0 0 0 0 0 0 -0.2637 5.0348 0.5249 C 0 0 0 0 0 0 -0.2016 3.6368 0.3875 C 0 0 0 0 0 0 -0.7618 2.7891 1.3752 C 0 0 0 0 0 0 -1.3901 3.3607 2.5059 C 0 0 0 0 0 0 -1.4410 4.7712 2.6377 C 0 0 0 0 0 0 -1.9258 2.4891 3.4318 O 0 0 0 0 0 0 -2.6393 3.0288 4.5336 C 0 0 0 0 0 0 -0.7371 1.4113 1.3008 O 0 0 0 0 0 0 -0.0973 0.8041 0.1894 C 0 0 0 0 0 0 -3.2623 7.5306 0.7167 C 0 0 0 0 0 0 -3.8440 6.9298 1.6194 O 0 0 0 0 0 0 -4.0788 8.0577 -0.4672 C 0 0 0 0 0 0 -4.3330 9.7729 -2.2862 C 0 0 0 0 0 0 -3.5388 11.5199 -0.3473 H 0 0 0 0 0 0 -4.9018 10.6114 0.2866 H 0 0 0 0 0 0 -3.3001 10.3916 0.9723 H 0 0 0 0 0 0 -1.6475 10.3282 -1.4974 H 0 0 0 0 0 0 -1.9062 8.7547 -2.2066 H 0 0 0 0 0 0 3.3079 8.1858 2.8106 H 0 0 0 0 0 0 0.4998 9.6118 -0.8053 H 0 0 0 0 0 0 0.1692 5.6636 -0.2396 H 0 0 0 0 0 0 0.2831 3.2374 -0.4893 H 0 0 0 0 0 0 -1.9165 5.2333 3.4885 H 0 0 0 0 0 0 -1.9913 3.6322 5.1704 H 0 0 0 0 0 0 -3.4875 3.6306 4.2039 H 0 0 0 0 0 0 -3.0308 2.2133 5.1414 H 0 0 0 0 0 0 -0.1570 -0.2795 0.2899 H 0 0 0 0 0 0 0.9589 1.0726 0.1416 H 0 0 0 0 0 0 -0.5846 1.0752 -0.7480 H 0 0 0 0 0 0 -5.1258 8.1251 -0.1703 H 0 0 0 0 0 0 -4.0262 7.3088 -1.2575 H 0 0 0 0 0 0 -4.1885 9.0117 -3.0540 H 0 0 0 0 0 0 -5.4064 9.8543 -2.1088 H 0 0 0 0 0 0 -3.9978 10.7236 -2.7028 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 8 12 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 2 0 0 0 11 33 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 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 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 M END > ZINC00804244 > 6_R_8_5_14_7 > 31.529 > 7.97753e-05 > 1 > 6_R_8_5_14_7 > 6_R_8_5_14_7 > ZINC00804244-124 $$$$ ZINC00804246 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.1152 -1.2649 3.1753 C 0 0 0 0 0 0 3.6051 -1.4029 3.4749 C 0 0 0 0 0 0 2.9002 -2.1393 2.3091 C 0 0 0 0 0 0 2.6699 -1.2537 1.0898 C 0 0 0 0 0 0 2.6409 0.1033 1.1277 C 0 0 0 0 0 0 2.4175 0.9446 -0.1363 C 0 0 1 0 0 0 3.2574 1.6343 -0.2311 H 0 0 0 0 0 0 2.4449 0.0771 -1.3090 N 0 0 0 0 0 0 2.4753 -1.2548 -1.3284 C 0 0 0 0 0 0 2.4730 -1.7772 -2.5407 N 0 0 0 0 0 0 2.4453 -0.6225 -3.2795 C 0 0 0 0 0 0 2.4397 0.5195 -2.5877 N 0 0 0 0 0 0 2.5240 -1.9323 -0.1174 N 0 0 0 0 0 0 1.1082 1.7319 -0.0954 C 0 0 0 0 0 0 -0.1310 1.0607 -0.0615 C 0 0 0 0 0 0 -1.3317 1.7913 -0.0188 C 0 0 0 0 0 0 -1.3139 3.2081 -0.0020 C 0 0 0 0 0 0 -0.0738 3.8875 -0.0260 C 0 0 0 0 0 0 1.1303 3.1411 -0.0759 C 0 0 0 0 0 0 -0.1150 5.2665 0.0005 O 0 0 0 0 0 0 1.1116 5.9777 0.0656 C 0 0 0 0 0 0 -2.4539 3.9846 0.0417 O 0 0 0 0 0 0 -3.7158 3.3359 0.0468 C 0 0 0 0 0 0 2.8931 0.8198 2.3990 C 0 0 0 0 0 0 3.0694 2.0355 2.4713 O 0 0 0 0 0 0 2.9519 -0.0140 3.6826 C 0 0 0 0 0 0 3.4461 -2.2267 4.7664 C 0 0 0 0 0 0 5.6301 -0.7279 3.9731 H 0 0 0 0 0 0 5.5923 -2.2413 3.0824 H 0 0 0 0 0 0 5.3088 -0.7273 2.2466 H 0 0 0 0 0 0 1.9159 -2.4773 2.6384 H 0 0 0 0 0 0 3.4526 -3.0387 2.0309 H 0 0 0 0 0 0 2.4363 -0.6247 -4.3601 H 0 0 0 0 0 0 2.5688 -2.9396 -0.1629 H 0 0 0 0 0 0 -0.1662 -0.0191 -0.0733 H 0 0 0 0 0 0 -2.2576 1.2388 0.0011 H 0 0 0 0 0 0 2.0896 3.6340 -0.0922 H 0 0 0 0 0 0 1.6844 5.7055 0.9533 H 0 0 0 0 0 0 1.7182 5.8073 -0.8247 H 0 0 0 0 0 0 0.9040 7.0460 0.1226 H 0 0 0 0 0 0 -3.8599 2.7367 -0.8532 H 0 0 0 0 0 0 -3.8354 2.7039 0.9277 H 0 0 0 0 0 0 -4.5047 4.0874 0.0716 H 0 0 0 0 0 0 3.4893 0.5509 4.4448 H 0 0 0 0 0 0 1.9295 -0.1291 4.0426 H 0 0 0 0 0 0 2.3967 -2.3537 5.0356 H 0 0 0 0 0 0 3.8782 -3.2227 4.6611 H 0 0 0 0 0 0 3.9407 -1.7436 5.6102 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 8 12 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 2 0 0 0 11 33 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 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 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 M END > ZINC00804246 > 6_S_8_5_14_7 > 31.529 > 8.53955e-05 > 1 > 6_S_8_5_14_7 > 6_S_8_5_14_7 > ZINC00804246-125 $$$$ ZINC00808481 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.5025 1.8534 -1.0577 C 0 0 0 0 0 0 6.5237 2.7581 -0.2988 C 0 0 1 0 0 0 6.3244 2.2903 0.6660 H 0 0 0 0 0 0 7.1253 4.1488 -0.0398 C 0 0 0 0 0 0 6.0966 5.0565 0.6548 C 0 0 2 0 0 0 5.8871 4.6413 1.6415 H 0 0 0 0 0 0 4.7776 5.0726 -0.1421 C 0 0 0 0 0 0 4.2315 3.7288 -0.3215 N 0 0 0 0 0 0 5.1888 2.9014 -1.0549 C 0 0 0 0 0 0 2.8770 3.4451 -0.1696 C 0 0 0 0 0 0 1.9210 4.2798 -0.5810 N 0 0 0 0 0 0 0.7571 3.6000 -0.2535 C 0 0 0 0 0 0 1.0396 2.4165 0.3407 C 0 0 0 0 0 0 2.4275 2.3110 0.4321 N 0 0 0 0 0 0 3.1877 1.2480 1.0854 C 0 0 0 0 0 0 3.2527 1.4202 2.5951 C 0 0 0 0 0 0 2.6852 0.5434 3.4393 C 0 0 0 0 0 0 4.0059 2.6374 3.0965 C 0 0 0 0 0 0 -0.0098 1.5010 0.7896 C 0 0 0 0 0 0 0.2155 0.4100 1.3072 O 0 0 0 0 0 0 -1.2553 1.9617 0.5698 N 0 0 0 0 0 0 -2.0128 1.3702 0.8654 H 0 0 0 0 0 0 -1.6068 3.1370 -0.0133 C 0 0 0 0 0 0 -2.7971 3.4170 -0.1422 O 0 0 0 0 0 0 -0.6034 3.9663 -0.4382 N 0 0 0 0 0 0 -0.9262 5.2433 -1.0762 C 0 0 0 0 0 0 6.6444 6.4748 0.8579 C 0 0 0 0 0 0 8.4361 1.7355 -0.5069 H 0 0 0 0 0 0 7.0818 0.8587 -1.2074 H 0 0 0 0 0 0 7.7442 2.2636 -2.0388 H 0 0 0 0 0 0 7.4306 4.5986 -0.9856 H 0 0 0 0 0 0 8.0243 4.0626 0.5715 H 0 0 0 0 0 0 4.9225 5.5342 -1.1201 H 0 0 0 0 0 0 4.0436 5.6893 0.3796 H 0 0 0 0 0 0 4.7568 1.9230 -1.2654 H 0 0 0 0 0 0 5.3625 3.3566 -2.0314 H 0 0 0 0 0 0 2.7450 0.2868 0.8244 H 0 0 0 0 0 0 4.2040 1.2139 0.7056 H 0 0 0 0 0 0 2.1494 -0.3209 3.0725 H 0 0 0 0 0 0 2.7416 0.6732 4.5100 H 0 0 0 0 0 0 3.5457 3.5549 2.7289 H 0 0 0 0 0 0 4.0186 2.6810 4.1858 H 0 0 0 0 0 0 5.0380 2.6113 2.7479 H 0 0 0 0 0 0 -1.5659 5.0861 -1.9456 H 0 0 0 0 0 0 -1.4568 5.8919 -0.3782 H 0 0 0 0 0 0 -0.0376 5.7766 -1.4146 H 0 0 0 0 0 0 5.9226 7.1017 1.3824 H 0 0 0 0 0 0 7.5599 6.4621 1.4499 H 0 0 0 0 0 0 6.8697 6.9542 -0.0953 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 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 10 1 0 0 0 9 35 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 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 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 43 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 44 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 49 1 0 0 0 M END > ZINC00808481 > 2_S_9_4_1_3 > 5_R_7_4_27_6 > -35.0453 > 9.66909e-05 > 1 > 2_S_9_4_1_3 > 5_R_7_4_27_6 > 2_S_9_4_1_3 > 5_R_7_4_27_6 > ZINC00808481-126 $$$$ ZINC00808481 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.5010 1.8865 -1.1819 C 0 0 0 0 0 0 6.5345 2.7545 -0.3667 C 0 0 1 0 0 0 6.3876 2.2624 0.5962 H 0 0 0 0 0 0 7.1188 4.1523 -0.1013 C 0 0 0 0 0 0 6.1217 5.0138 0.6925 C 0 0 2 0 0 0 5.9771 4.5465 1.6677 H 0 0 0 0 0 0 4.7594 5.0619 -0.0247 C 0 0 0 0 0 0 4.2471 3.7181 -0.2971 N 0 0 0 0 0 0 5.1680 2.8783 -1.0655 C 0 0 0 0 0 0 2.9566 3.4010 -0.1432 C 0 0 0 0 0 0 0.7687 3.5585 -0.2644 C 0 0 0 0 0 0 1.0715 2.3989 0.3553 C 0 0 0 0 0 0 2.4376 2.3020 0.4549 N 0 0 0 0 0 0 3.2146 1.2521 1.1426 C 0 0 0 0 0 0 3.2538 1.4566 2.6470 C 0 0 0 0 0 0 2.6519 0.6112 3.4985 C 0 0 0 0 0 0 4.0239 2.6681 3.1339 C 0 0 0 0 0 0 -0.0305 1.4989 0.8130 C 0 0 0 0 0 0 0.1747 0.4210 1.3582 O 0 0 0 0 0 0 -1.2636 1.9735 0.5601 N 0 0 0 0 0 0 -2.0333 1.3951 0.8599 H 0 0 0 0 0 0 -1.5944 3.1338 -0.0554 C 0 0 0 0 0 0 -2.7718 3.4288 -0.2125 O 0 0 0 0 0 0 -0.5799 3.9441 -0.4864 N 0 0 0 0 0 0 -0.9016 5.2059 -1.1614 C 0 0 0 0 0 0 6.6718 6.4241 0.9399 C 0 0 0 0 0 0 8.4577 1.7770 -0.6696 H 0 0 0 0 0 0 7.0988 0.8847 -1.3365 H 0 0 0 0 0 0 7.6999 2.3203 -2.1626 H 0 0 0 0 0 0 7.3593 4.6392 -1.0476 H 0 0 0 0 0 0 8.0568 4.0651 0.4493 H 0 0 0 0 0 0 4.8566 5.6052 -0.9664 H 0 0 0 0 0 0 4.0521 5.6188 0.5921 H 0 0 0 0 0 0 4.7415 1.8904 -1.2447 H 0 0 0 0 0 0 5.3039 3.3246 -2.0522 H 0 0 0 0 0 0 2.7763 0.2839 0.8958 H 0 0 0 0 0 0 4.2352 1.2225 0.7697 H 0 0 0 0 0 0 2.1081 -0.2541 3.1453 H 0 0 0 0 0 0 2.6922 0.7633 4.5678 H 0 0 0 0 0 0 3.5905 3.5903 2.7490 H 0 0 0 0 0 0 4.0273 2.7273 4.2231 H 0 0 0 0 0 0 5.0606 2.6099 2.8014 H 0 0 0 0 0 0 -1.5239 5.0232 -2.0403 H 0 0 0 0 0 0 -1.4635 5.8631 -0.4943 H 0 0 0 0 0 0 -0.0201 5.7516 -1.4953 H 0 0 0 0 0 0 5.9824 7.0200 1.5388 H 0 0 0 0 0 0 7.6195 6.3858 1.4788 H 0 0 0 0 0 0 6.8473 6.9561 0.0041 H 0 0 0 0 0 0 1.9476 4.1829 -0.5660 N 0 3 0 0 0 0 2.0742 5.0646 -1.0429 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 13 1 0 0 0 10 49 2 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 18 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 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 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00808481 > 2_S_9_4_1_3 > 5_R_7_4_26_6 > -18.9649 > 7.20195e-05 > 1 > 2_S_9_4_1_3 > 5_R_7_4_26_6 > 2_S_9_4_1_3 > 5_R_7_4_26_6 > ZINC00808481-127 $$$$ ZINC00808482 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.4853 3.5833 6.9302 C 0 0 0 0 0 0 -2.5838 2.3826 5.9810 C 0 0 2 0 0 0 -2.4893 2.7621 4.9643 H 0 0 0 0 0 0 -3.9430 1.6708 6.1083 C 0 0 0 0 0 0 -3.9952 0.3983 5.2413 C 0 0 2 0 0 0 -4.8716 -0.1737 5.5497 H 0 0 0 0 0 0 -2.7532 -0.4791 5.4984 C 0 0 0 0 0 0 -1.5055 0.2564 5.2885 N 0 0 0 0 0 0 -1.4461 1.3746 6.2280 C 0 0 0 0 0 0 -0.4316 -0.2789 4.5818 C 0 0 0 0 0 0 -0.1084 -1.5708 4.6606 N 0 0 0 0 0 0 0.9981 -1.6654 3.8319 C 0 0 0 0 0 0 1.2923 -0.4646 3.2787 C 0 0 0 0 0 0 0.3506 0.4577 3.7452 N 0 0 0 0 0 0 0.2219 1.8656 3.3625 C 0 0 0 0 0 0 -0.7695 2.1188 2.2328 C 0 0 0 0 0 0 -1.5843 3.1868 2.2409 C 0 0 0 0 0 0 -0.7949 1.1187 1.0905 C 0 0 0 0 0 0 2.4084 -0.2968 2.3443 C 0 0 0 0 0 0 2.7035 0.7736 1.8198 O 0 0 0 0 0 0 3.0896 -1.4329 2.1072 N 0 0 0 0 0 0 3.8653 -1.3676 1.4707 H 0 0 0 0 0 0 2.8469 -2.6623 2.6295 C 0 0 0 0 0 0 3.5639 -3.6086 2.3101 O 0 0 0 0 0 0 1.7986 -2.7915 3.4999 N 0 0 0 0 0 0 1.4906 -4.0951 4.0900 C 0 0 0 0 0 0 -4.1770 0.7037 3.7455 C 0 0 0 0 0 0 -2.5656 3.2740 7.9729 H 0 0 0 0 0 0 -1.5337 4.1017 6.8094 H 0 0 0 0 0 0 -3.2794 4.3043 6.7345 H 0 0 0 0 0 0 -4.7580 2.3459 5.8456 H 0 0 0 0 0 0 -4.1024 1.3903 7.1504 H 0 0 0 0 0 0 -2.7793 -1.3546 4.8473 H 0 0 0 0 0 0 -2.7685 -0.8658 6.5185 H 0 0 0 0 0 0 -1.5193 0.9788 7.2423 H 0 0 0 0 0 0 -0.4723 1.8601 6.1867 H 0 0 0 0 0 0 1.1942 2.2489 3.0610 H 0 0 0 0 0 0 -0.0501 2.4628 4.2275 H 0 0 0 0 0 0 -2.2860 3.3645 1.4390 H 0 0 0 0 0 0 -1.5651 3.9034 3.0488 H 0 0 0 0 0 0 -1.0911 0.1314 1.4462 H 0 0 0 0 0 0 0.1905 1.0431 0.6309 H 0 0 0 0 0 0 -1.5020 1.4168 0.3159 H 0 0 0 0 0 0 1.2208 -4.8093 3.3113 H 0 0 0 0 0 0 2.3572 -4.4874 4.6239 H 0 0 0 0 0 0 0.6628 -4.0480 4.7976 H 0 0 0 0 0 0 -4.2842 -0.2163 3.1707 H 0 0 0 0 0 0 -5.0660 1.3090 3.5691 H 0 0 0 0 0 0 -3.3215 1.2400 3.3391 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 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 10 1 0 0 0 9 35 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 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 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 43 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 44 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 49 1 0 0 0 M END > ZINC00808482 > 2_R_9_4_1_3 > 5_R_7_4_27_6 > -32.1891 > 9.49252e-05 > 1 > 2_R_9_4_1_3 > 5_R_7_4_27_6 > 2_R_9_4_1_3 > 5_R_7_4_27_6 > ZINC00808482-128 $$$$ ZINC00808482 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.4582 3.5654 6.9971 C 0 0 0 0 0 0 -2.5656 2.3910 6.0167 C 0 0 2 0 0 0 -2.4951 2.8034 5.0103 H 0 0 0 0 0 0 -3.9186 1.6662 6.1505 C 0 0 0 0 0 0 -4.0031 0.4340 5.2273 C 0 0 2 0 0 0 -4.8836 -0.1369 5.5281 H 0 0 0 0 0 0 -2.7707 -0.4735 5.4112 C 0 0 0 0 0 0 -1.5195 0.2766 5.2698 N 0 0 0 0 0 0 -1.4149 1.3889 6.2145 C 0 0 0 0 0 0 -0.4723 -0.1961 4.5826 C 0 0 0 0 0 0 1.0150 -1.6363 3.8446 C 0 0 0 0 0 0 1.2825 -0.4374 3.2865 C 0 0 0 0 0 0 0.3480 0.4693 3.7313 N 0 0 0 0 0 0 0.1997 1.8846 3.3250 C 0 0 0 0 0 0 -0.7946 2.1067 2.1944 C 0 0 0 0 0 0 -1.6278 3.1596 2.1924 C 0 0 0 0 0 0 -0.7993 1.0940 1.0636 C 0 0 0 0 0 0 2.4297 -0.3125 2.3345 C 0 0 0 0 0 0 2.7281 0.7409 1.7854 O 0 0 0 0 0 0 3.1034 -1.4594 2.1350 N 0 0 0 0 0 0 3.8839 -1.4117 1.4982 H 0 0 0 0 0 0 2.8574 -2.6714 2.6865 C 0 0 0 0 0 0 3.5655 -3.6281 2.4021 O 0 0 0 0 0 0 1.8066 -2.7792 3.5550 N 0 0 0 0 0 0 1.5098 -4.0775 4.1699 C 0 0 0 0 0 0 -4.2176 0.8111 3.7530 C 0 0 0 0 0 0 -2.5195 3.2302 8.0331 H 0 0 0 0 0 0 -1.5143 4.0976 6.8749 H 0 0 0 0 0 0 -3.2610 4.2859 6.8355 H 0 0 0 0 0 0 -4.7411 2.3522 5.9425 H 0 0 0 0 0 0 -4.0511 1.3429 7.1842 H 0 0 0 0 0 0 -2.8184 -1.2953 4.6950 H 0 0 0 0 0 0 -2.8001 -0.9238 6.4052 H 0 0 0 0 0 0 -1.4591 0.9867 7.2282 H 0 0 0 0 0 0 -0.4472 1.8851 6.1473 H 0 0 0 0 0 0 1.1712 2.2612 3.0075 H 0 0 0 0 0 0 -0.0704 2.4934 4.1838 H 0 0 0 0 0 0 -2.3326 3.3197 1.3887 H 0 0 0 0 0 0 -1.6228 3.8864 2.9920 H 0 0 0 0 0 0 -1.0889 0.1067 1.4214 H 0 0 0 0 0 0 0.1878 1.0322 0.6054 H 0 0 0 0 0 0 -1.5056 1.3804 0.2830 H 0 0 0 0 0 0 1.2725 -4.8179 3.4031 H 0 0 0 0 0 0 2.3762 -4.4465 4.7232 H 0 0 0 0 0 0 0.6712 -4.0431 4.8640 H 0 0 0 0 0 0 -4.3688 -0.0753 3.1367 H 0 0 0 0 0 0 -5.0971 1.4446 3.6325 H 0 0 0 0 0 0 -3.3649 1.3504 3.3465 H 0 0 0 0 0 0 -0.0829 -1.4816 4.6433 N 0 3 0 0 0 0 -0.5346 -2.1837 5.2119 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 13 1 0 0 0 10 49 2 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 18 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 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 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00808482 > 2_R_9_4_1_3 > 5_R_7_4_26_6 > -16.0972 > 9.21529e-05 > 1 > 2_R_9_4_1_3 > 5_R_7_4_26_6 > 2_R_9_4_1_3 > 5_R_7_4_26_6 > ZINC00808482-129 $$$$ ZINC00808483 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.4355 0.9610 1.0659 C 0 0 0 0 0 0 0.1898 -0.4587 0.5396 C 0 0 1 0 0 0 0.0694 -0.3882 -0.5420 H 0 0 0 0 0 0 1.3811 -1.3846 0.8409 C 0 0 0 0 0 0 1.0864 -2.8315 0.4065 C 0 0 1 0 0 0 1.8547 -3.4698 0.8455 H 0 0 0 0 0 0 -0.2748 -3.2977 0.9626 C 0 0 0 0 0 0 -1.3733 -2.3979 0.6027 N 0 0 0 0 0 0 -1.0962 -1.0625 1.1341 C 0 0 0 0 0 0 -2.6364 -2.8699 0.2476 C 0 0 0 0 0 0 -3.1329 -4.0047 0.7448 N 0 0 0 0 0 0 -4.4147 -4.0400 0.2185 C 0 0 0 0 0 0 -4.6451 -2.9586 -0.5624 C 0 0 0 0 0 0 -3.4659 -2.2126 -0.6101 N 0 0 0 0 0 0 -3.2100 -1.0239 -1.4241 C 0 0 0 0 0 0 -3.1422 -1.3210 -2.9163 C 0 0 0 0 0 0 -3.9796 -0.7519 -3.7986 C 0 0 0 0 0 0 -2.0572 -2.2818 -3.3615 C 0 0 0 0 0 0 -5.9415 -2.7248 -1.2003 C 0 0 0 0 0 0 -6.2065 -1.7198 -1.8541 O 0 0 0 0 0 0 -6.8351 -3.7068 -0.9796 N 0 0 0 0 0 0 -7.7385 -3.5974 -1.4075 H 0 0 0 0 0 0 -6.6610 -4.8234 -0.2267 C 0 0 0 0 0 0 -7.5808 -5.6325 -0.1210 O 0 0 0 0 0 0 -5.4524 -4.9950 0.3930 N 0 0 0 0 0 0 -5.2161 -6.1726 1.2294 C 0 0 0 0 0 0 1.1791 -3.0228 -1.1150 C 0 0 0 0 0 0 1.3347 1.3926 0.6254 H 0 0 0 0 0 0 -0.3983 1.6198 0.8213 H 0 0 0 0 0 0 0.5587 0.9684 2.1493 H 0 0 0 0 0 0 2.2873 -1.0174 0.3579 H 0 0 0 0 0 0 1.5802 -1.3740 1.9134 H 0 0 0 0 0 0 -0.4913 -4.3052 0.6030 H 0 0 0 0 0 0 -0.2290 -3.3743 2.0501 H 0 0 0 0 0 0 -1.0015 -1.1358 2.2188 H 0 0 0 0 0 0 -1.9460 -0.4010 0.9681 H 0 0 0 0 0 0 -3.9801 -0.2825 -1.2086 H 0 0 0 0 0 0 -2.2597 -0.5731 -1.1544 H 0 0 0 0 0 0 -3.9153 -0.9630 -4.8558 H 0 0 0 0 0 0 -4.7502 -0.0656 -3.4769 H 0 0 0 0 0 0 -2.1102 -3.2190 -2.8067 H 0 0 0 0 0 0 -2.1413 -2.5152 -4.4232 H 0 0 0 0 0 0 -1.0781 -1.8355 -3.1952 H 0 0 0 0 0 0 -5.9559 -6.2281 2.0290 H 0 0 0 0 0 0 -5.2930 -7.0826 0.6332 H 0 0 0 0 0 0 -4.2300 -6.1632 1.6940 H 0 0 0 0 0 0 2.1598 -2.7327 -1.4919 H 0 0 0 0 0 0 1.0143 -4.0650 -1.3889 H 0 0 0 0 0 0 0.4326 -2.4270 -1.6351 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 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 10 1 0 0 0 9 35 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 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 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 43 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 44 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 49 1 0 0 0 M END > ZINC00808483 > 2_S_9_4_1_3 > 5_S_7_4_27_6 > -32.407 > 8.23906e-05 > 1 > 2_S_9_4_1_3 > 5_S_7_4_27_6 > 2_S_9_4_1_3 > 5_S_7_4_27_6 > ZINC00808483-130 $$$$ ZINC00808483 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.3986 0.9447 1.3452 C 0 0 0 0 0 0 0.1796 -0.4159 0.6715 C 0 0 1 0 0 0 0.1100 -0.2326 -0.4013 H 0 0 0 0 0 0 1.3628 -1.3667 0.9291 C 0 0 0 0 0 0 1.1136 -2.7561 0.3143 C 0 0 1 0 0 0 1.8948 -3.4224 0.6849 H 0 0 0 0 0 0 -0.2418 -3.3210 0.7815 C 0 0 0 0 0 0 -1.3423 -2.3845 0.5369 N 0 0 0 0 0 0 -1.1352 -1.0648 1.1404 C 0 0 0 0 0 0 -2.5712 -2.8005 0.2073 C 0 0 0 0 0 0 -4.4249 -3.9797 0.2429 C 0 0 0 0 0 0 -4.6068 -2.9392 -0.5965 C 0 0 0 0 0 0 -3.4358 -2.2237 -0.6616 N 0 0 0 0 0 0 -3.1294 -1.0688 -1.5307 C 0 0 0 0 0 0 -3.1294 -1.4250 -3.0095 C 0 0 0 0 0 0 -3.8966 -0.7732 -3.8975 C 0 0 0 0 0 0 -2.2071 -2.5524 -3.4323 C 0 0 0 0 0 0 -5.9325 -2.7546 -1.2623 C 0 0 0 0 0 0 -6.1882 -1.7978 -1.9829 O 0 0 0 0 0 0 -6.8257 -3.7192 -0.9772 N 0 0 0 0 0 0 -7.7281 -3.6339 -1.4189 H 0 0 0 0 0 0 -6.6625 -4.7820 -0.1538 C 0 0 0 0 0 0 -7.5775 -5.5791 0.0051 O 0 0 0 0 0 0 -5.4600 -4.9218 0.4832 N 0 0 0 0 0 0 -5.2529 -6.0540 1.3925 C 0 0 0 0 0 0 1.2387 -2.7520 -1.2178 C 0 0 0 0 0 0 1.3149 1.4162 0.9876 H 0 0 0 0 0 0 -0.4233 1.6288 1.1313 H 0 0 0 0 0 0 0.4784 0.8484 2.4286 H 0 0 0 0 0 0 2.2871 -0.9399 0.5369 H 0 0 0 0 0 0 1.5125 -1.4742 2.0045 H 0 0 0 0 0 0 -0.4268 -4.2733 0.2816 H 0 0 0 0 0 0 -0.1924 -3.5328 1.8511 H 0 0 0 0 0 0 -1.1163 -1.1793 2.2256 H 0 0 0 0 0 0 -1.9743 -0.4009 0.9274 H 0 0 0 0 0 0 -3.8515 -0.2789 -1.3169 H 0 0 0 0 0 0 -2.1438 -0.6708 -1.2955 H 0 0 0 0 0 0 -3.8864 -1.0271 -4.9480 H 0 0 0 0 0 0 -4.5532 0.0298 -3.5930 H 0 0 0 0 0 0 -2.4484 -3.4793 -2.9136 H 0 0 0 0 0 0 -2.2786 -2.7416 -4.5043 H 0 0 0 0 0 0 -1.1726 -2.2924 -3.2139 H 0 0 0 0 0 0 -5.9986 -6.0462 2.1904 H 0 0 0 0 0 0 -5.3588 -6.9991 0.8557 H 0 0 0 0 0 0 -4.2712 -6.0525 1.8642 H 0 0 0 0 0 0 2.2231 -2.4002 -1.5290 H 0 0 0 0 0 0 1.1062 -3.7527 -1.6294 H 0 0 0 0 0 0 0.4986 -2.1028 -1.6817 H 0 0 0 0 0 0 -3.1524 -3.8921 0.7362 N 0 3 0 0 0 0 -2.7110 -4.5001 1.4115 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 13 1 0 0 0 10 49 2 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 18 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 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 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00808483 > 2_S_9_4_1_3 > 5_S_7_4_26_6 > -16.4996 > 8.40023e-05 > 1 > 2_S_9_4_1_3 > 5_S_7_4_26_6 > 2_S_9_4_1_3 > 5_S_7_4_26_6 > ZINC00808483-131 $$$$ ZINC00808485 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.6444 6.4748 0.8579 C 0 0 0 0 0 0 6.0966 5.0565 0.6548 C 0 0 2 0 0 0 5.8871 4.6413 1.6415 H 0 0 0 0 0 0 7.1253 4.1488 -0.0398 C 0 0 0 0 0 0 6.5237 2.7581 -0.2988 C 0 0 1 0 0 0 6.3244 2.2903 0.6660 H 0 0 0 0 0 0 5.1888 2.9014 -1.0549 C 0 0 0 0 0 0 4.2315 3.7288 -0.3215 N 0 0 0 0 0 0 4.7776 5.0726 -0.1421 C 0 0 0 0 0 0 2.8770 3.4451 -0.1696 C 0 0 0 0 0 0 1.9210 4.2798 -0.5810 N 0 0 0 0 0 0 0.7571 3.6000 -0.2535 C 0 0 0 0 0 0 1.0396 2.4165 0.3407 C 0 0 0 0 0 0 2.4275 2.3110 0.4321 N 0 0 0 0 0 0 3.1877 1.2480 1.0854 C 0 0 0 0 0 0 3.2527 1.4202 2.5951 C 0 0 0 0 0 0 2.6852 0.5434 3.4393 C 0 0 0 0 0 0 4.0059 2.6374 3.0965 C 0 0 0 0 0 0 -0.0098 1.5010 0.7896 C 0 0 0 0 0 0 0.2155 0.4100 1.3072 O 0 0 0 0 0 0 -1.2553 1.9617 0.5698 N 0 0 0 0 0 0 -2.0128 1.3702 0.8654 H 0 0 0 0 0 0 -1.6068 3.1370 -0.0133 C 0 0 0 0 0 0 -2.7971 3.4170 -0.1422 O 0 0 0 0 0 0 -0.6034 3.9663 -0.4382 N 0 0 0 0 0 0 -0.9262 5.2433 -1.0762 C 0 0 0 0 0 0 7.5025 1.8534 -1.0577 C 0 0 0 0 0 0 5.9226 7.1017 1.3824 H 0 0 0 0 0 0 7.5599 6.4621 1.4499 H 0 0 0 0 0 0 6.8697 6.9542 -0.0953 H 0 0 0 0 0 0 7.4306 4.5986 -0.9856 H 0 0 0 0 0 0 8.0243 4.0626 0.5715 H 0 0 0 0 0 0 4.7568 1.9230 -1.2654 H 0 0 0 0 0 0 5.3625 3.3566 -2.0314 H 0 0 0 0 0 0 4.9225 5.5342 -1.1201 H 0 0 0 0 0 0 4.0436 5.6893 0.3796 H 0 0 0 0 0 0 2.7450 0.2868 0.8244 H 0 0 0 0 0 0 4.2040 1.2139 0.7056 H 0 0 0 0 0 0 2.1494 -0.3209 3.0725 H 0 0 0 0 0 0 2.7416 0.6732 4.5100 H 0 0 0 0 0 0 3.5457 3.5549 2.7289 H 0 0 0 0 0 0 4.0186 2.6810 4.1858 H 0 0 0 0 0 0 5.0380 2.6113 2.7479 H 0 0 0 0 0 0 -1.5659 5.0861 -1.9456 H 0 0 0 0 0 0 -1.4568 5.8919 -0.3782 H 0 0 0 0 0 0 -0.0376 5.7766 -1.4146 H 0 0 0 0 0 0 8.4361 1.7355 -0.5069 H 0 0 0 0 0 0 7.0818 0.8587 -1.2074 H 0 0 0 0 0 0 7.7442 2.2636 -2.0388 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 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 10 1 0 0 0 9 35 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 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 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 43 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 44 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 49 1 0 0 0 M END > ZINC00808485 > 2_R_9_4_1_3 > 5_S_7_4_27_6 > -35.0453 > 9.66909e-05 > 1 > 2_R_9_4_1_3 > 5_S_7_4_27_6 > 2_R_9_4_1_3 > 5_S_7_4_27_6 > ZINC00808485-132 $$$$ ZINC00808485 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.6718 6.4241 0.9399 C 0 0 0 0 0 0 6.1217 5.0138 0.6925 C 0 0 2 0 0 0 5.9771 4.5465 1.6677 H 0 0 0 0 0 0 7.1188 4.1523 -0.1013 C 0 0 0 0 0 0 6.5345 2.7545 -0.3667 C 0 0 1 0 0 0 6.3876 2.2624 0.5962 H 0 0 0 0 0 0 5.1680 2.8783 -1.0655 C 0 0 0 0 0 0 4.2471 3.7181 -0.2971 N 0 0 0 0 0 0 4.7594 5.0619 -0.0247 C 0 0 0 0 0 0 2.9566 3.4010 -0.1432 C 0 0 0 0 0 0 0.7687 3.5585 -0.2644 C 0 0 0 0 0 0 1.0715 2.3989 0.3553 C 0 0 0 0 0 0 2.4376 2.3020 0.4549 N 0 0 0 0 0 0 3.2146 1.2521 1.1426 C 0 0 0 0 0 0 3.2538 1.4566 2.6470 C 0 0 0 0 0 0 2.6519 0.6112 3.4985 C 0 0 0 0 0 0 4.0239 2.6681 3.1339 C 0 0 0 0 0 0 -0.0305 1.4989 0.8130 C 0 0 0 0 0 0 0.1747 0.4210 1.3582 O 0 0 0 0 0 0 -1.2636 1.9735 0.5601 N 0 0 0 0 0 0 -2.0333 1.3951 0.8599 H 0 0 0 0 0 0 -1.5944 3.1338 -0.0554 C 0 0 0 0 0 0 -2.7718 3.4288 -0.2125 O 0 0 0 0 0 0 -0.5799 3.9441 -0.4864 N 0 0 0 0 0 0 -0.9016 5.2059 -1.1614 C 0 0 0 0 0 0 7.5010 1.8865 -1.1819 C 0 0 0 0 0 0 5.9824 7.0200 1.5388 H 0 0 0 0 0 0 7.6195 6.3858 1.4788 H 0 0 0 0 0 0 6.8473 6.9561 0.0041 H 0 0 0 0 0 0 7.3593 4.6392 -1.0476 H 0 0 0 0 0 0 8.0568 4.0651 0.4493 H 0 0 0 0 0 0 4.7415 1.8904 -1.2447 H 0 0 0 0 0 0 5.3039 3.3246 -2.0522 H 0 0 0 0 0 0 4.8566 5.6052 -0.9664 H 0 0 0 0 0 0 4.0521 5.6188 0.5921 H 0 0 0 0 0 0 2.7763 0.2839 0.8958 H 0 0 0 0 0 0 4.2352 1.2225 0.7697 H 0 0 0 0 0 0 2.1081 -0.2541 3.1453 H 0 0 0 0 0 0 2.6922 0.7633 4.5678 H 0 0 0 0 0 0 3.5905 3.5903 2.7490 H 0 0 0 0 0 0 4.0273 2.7273 4.2231 H 0 0 0 0 0 0 5.0606 2.6099 2.8014 H 0 0 0 0 0 0 -1.5239 5.0232 -2.0403 H 0 0 0 0 0 0 -1.4635 5.8631 -0.4943 H 0 0 0 0 0 0 -0.0201 5.7516 -1.4953 H 0 0 0 0 0 0 8.4577 1.7770 -0.6696 H 0 0 0 0 0 0 7.0988 0.8847 -1.3365 H 0 0 0 0 0 0 7.6999 2.3203 -2.1626 H 0 0 0 0 0 0 1.9476 4.1829 -0.5660 N 0 3 0 0 0 0 2.0742 5.0646 -1.0429 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 13 1 0 0 0 10 49 2 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 18 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 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 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00808485 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > -18.9649 > 7.20195e-05 > 1 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > ZINC00808485-133 $$$$ ZINC00809392 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.2811 -0.1534 0.0414 C 0 0 0 0 0 0 -0.0670 1.3702 0.1072 C 0 0 0 0 0 0 -0.9279 1.9575 1.2499 C 0 0 0 0 0 0 -1.0045 3.4741 1.1909 C 0 0 0 0 0 0 -0.8013 4.2153 0.0807 C 0 0 0 0 0 0 -0.8384 5.7396 0.1015 C 0 0 1 0 0 0 -1.5929 6.0535 -0.6218 H 0 0 0 0 0 0 -1.3083 6.2289 1.4629 C 0 0 0 0 0 0 -1.4961 5.3927 2.5105 C 0 0 0 0 0 0 -1.2840 4.0384 2.4128 O 0 0 0 0 0 0 -1.9100 5.7597 3.7766 N 0 0 0 0 0 0 -1.5620 7.6306 1.5710 C 0 0 0 0 0 0 -1.8012 8.7573 1.6957 N 0 0 0 0 0 0 0.4976 6.3710 -0.2752 C 0 0 0 0 0 0 1.6531 6.0923 0.4835 C 0 0 0 0 0 0 2.8937 6.6659 0.1498 C 0 0 0 0 0 0 2.9698 7.5377 -0.9656 C 0 0 0 0 0 0 1.8167 7.8285 -1.7380 C 0 0 0 0 0 0 0.5893 7.2384 -1.3818 C 0 0 0 0 0 0 1.8047 8.6630 -2.8349 O 0 0 0 0 0 0 3.0238 9.2712 -3.2335 C 0 0 0 0 0 0 3.9636 6.3290 0.9509 O 0 0 0 0 0 0 5.2326 6.8898 0.6494 C 0 0 0 0 0 0 -0.5699 3.5350 -1.2173 C 0 0 0 0 0 0 -0.4805 4.1334 -2.2882 O 0 0 0 0 0 0 -0.5109 2.0011 -1.2363 C 0 0 0 0 0 0 1.4327 1.6362 0.3735 C 0 0 0 0 0 0 0.0058 -0.6375 0.9759 H 0 0 0 0 0 0 -1.3255 -0.4049 -0.1482 H 0 0 0 0 0 0 0.3113 -0.6047 -0.7557 H 0 0 0 0 0 0 -1.9497 1.5797 1.1902 H 0 0 0 0 0 0 -0.5422 1.6508 2.2235 H 0 0 0 0 0 0 -2.0698 6.7211 4.0513 H 0 0 0 0 0 0 -1.9878 5.0769 4.5181 H 0 0 0 0 0 0 1.5957 5.4289 1.3347 H 0 0 0 0 0 0 3.9134 7.9834 -1.2302 H 0 0 0 0 0 0 -0.2859 7.4552 -1.9774 H 0 0 0 0 0 0 3.4219 9.9169 -2.4496 H 0 0 0 0 0 0 3.7717 8.5248 -3.5042 H 0 0 0 0 0 0 2.8452 9.8915 -4.1116 H 0 0 0 0 0 0 5.9657 6.5285 1.3705 H 0 0 0 0 0 0 5.5737 6.5933 -0.3434 H 0 0 0 0 0 0 5.2135 7.9784 0.7166 H 0 0 0 0 0 0 0.1555 1.6887 -2.0407 H 0 0 0 0 0 0 -1.5060 1.6459 -1.5040 H 0 0 0 0 0 0 2.0546 1.2323 -0.4265 H 0 0 0 0 0 0 1.6636 2.6991 0.4527 H 0 0 0 0 0 0 1.7595 1.1694 1.3037 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 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 24 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 33 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 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 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 M END > ZINC00809392 > 6_R_5_8_14_7 > 42.8321 > 5.97475e-05 > 1 > 6_R_5_8_14_7 > 6_R_5_8_14_7 > ZINC00809392-134 $$$$ ZINC00814679 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.3330 3.0784 -0.1169 C 0 0 0 0 0 0 3.9103 1.7127 0.1754 N 0 0 0 0 0 0 2.5915 1.2601 0.0543 C 0 0 0 0 0 0 1.4206 1.9285 -0.3457 C 0 0 0 0 0 0 0.2246 1.1712 -0.3669 C 0 0 0 0 0 0 0.2318 -0.1977 0.0077 C 0 0 0 0 0 0 1.4221 -0.8501 0.4040 C 0 0 0 0 0 0 2.5921 -0.0728 0.4136 C 0 0 0 0 0 0 3.9114 -0.4036 0.7446 N 0 0 0 0 0 0 4.6942 0.6907 0.5930 C 0 0 0 0 0 0 5.9055 0.7458 0.7943 O 0 0 0 0 0 0 4.3339 -1.7316 1.1769 C 0 0 0 0 0 0 -1.2957 -1.1231 -0.0682 S 0 0 0 0 0 0 -0.9965 -2.5489 0.1255 O 0 0 0 0 0 0 -2.3062 -0.4396 0.7487 O 0 0 0 0 0 0 -1.7705 -0.9212 -1.7033 N 0 0 1 0 0 0 -1.0081 -1.5980 -2.7537 C 0 0 0 0 0 0 -0.8637 -0.6650 -3.9692 C 0 0 0 0 0 0 -0.1135 -1.3604 -5.1165 C 0 0 0 0 0 0 -0.7935 -2.6827 -5.5084 C 0 0 0 0 0 0 -0.9407 -3.6137 -4.2936 C 0 0 0 0 0 0 -1.6921 -2.9216 -3.1451 C 0 0 0 0 0 0 3.7968 3.7853 0.5163 H 0 0 0 0 0 0 5.4016 3.2147 0.0593 H 0 0 0 0 0 0 4.1314 3.3230 -1.1598 H 0 0 0 0 0 0 1.4316 2.9718 -0.6262 H 0 0 0 0 0 0 -0.7084 1.6255 -0.6691 H 0 0 0 0 0 0 1.4221 -1.8943 0.6808 H 0 0 0 0 0 0 4.1256 -2.4679 0.4006 H 0 0 0 0 0 0 5.4037 -1.7632 1.3913 H 0 0 0 0 0 0 3.8022 -2.0228 2.0829 H 0 0 0 0 0 0 -2.7719 -1.0910 -1.7756 H 0 0 0 0 0 0 -0.0094 -1.8219 -2.3734 H 0 0 0 0 0 0 -1.8486 -0.3519 -4.3193 H 0 0 0 0 0 0 -0.3345 0.2451 -3.6830 H 0 0 0 0 0 0 0.9168 -1.5541 -4.8150 H 0 0 0 0 0 0 -0.0613 -0.6981 -5.9815 H 0 0 0 0 0 0 -0.2181 -3.1798 -6.2906 H 0 0 0 0 0 0 -1.7768 -2.4775 -5.9344 H 0 0 0 0 0 0 0.0462 -3.9248 -3.9478 H 0 0 0 0 0 0 -1.4649 -4.5251 -4.5837 H 0 0 0 0 0 0 -1.7392 -3.5921 -2.2854 H 0 0 0 0 0 0 -2.7230 -2.7371 -3.4506 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 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 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 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 32 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 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 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00814679 > 19.7231 > 0.000177845 > 1 > 16_R_13_17_32 > 16_R_13_17_32 > ZINC00814679-135 $$$$ ZINC00818649 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.1187 -0.3746 6.2483 C 0 0 0 0 0 0 0.7399 0.2310 4.9070 C 0 0 0 0 0 0 -0.2348 1.2496 4.8773 C 0 0 0 0 0 0 -0.6314 1.8523 3.6585 C 0 0 0 0 0 0 -0.0412 1.4222 2.4505 C 0 0 0 0 0 0 0.9375 0.4001 2.4826 C 0 0 0 0 0 0 1.3389 -0.1976 3.6974 C 0 0 0 0 0 0 2.4015 -1.2996 3.6513 C 0 0 1 0 0 0 2.6740 -1.6223 4.6546 H 0 0 0 0 0 0 1.8645 -2.5353 2.9473 C 0 0 0 0 0 0 2.3999 -3.0070 1.7972 C 0 0 0 0 0 0 3.4785 -2.4066 1.1924 O 0 0 0 0 0 0 4.1393 -1.3814 1.8272 C 0 0 0 0 0 0 3.6943 -0.8444 2.9839 C 0 0 0 0 0 0 4.5155 0.1759 3.6759 C 0 0 0 0 0 0 4.2903 0.5674 4.8203 O 0 0 0 0 0 0 5.7222 0.7503 2.9252 C 0 0 0 0 0 0 6.4474 -0.2980 2.0446 C 0 0 0 0 0 0 5.4196 -0.9801 1.1098 C 0 0 0 0 0 0 7.1576 -1.3582 2.9170 C 0 0 0 0 0 0 7.5140 0.4156 1.1932 C 0 0 0 0 0 0 1.9646 -4.1142 1.0947 N 0 0 0 0 0 0 0.7713 -3.1909 3.5917 C 0 0 0 0 0 0 -0.0928 -3.7645 4.1078 N 0 0 0 0 0 0 -0.4642 2.0380 1.2901 O 0 0 0 0 0 0 0.0896 1.6125 0.0549 C 0 0 0 0 0 0 -1.5786 2.8523 3.5715 O 0 0 0 0 0 0 -2.1931 3.3091 4.7662 C 0 0 0 0 0 0 0.9306 -1.4486 6.2531 H 0 0 0 0 0 0 2.1736 -0.1991 6.4624 H 0 0 0 0 0 0 0.5419 0.0631 7.0633 H 0 0 0 0 0 0 -0.6733 1.5607 5.8121 H 0 0 0 0 0 0 1.3987 0.0545 1.5710 H 0 0 0 0 0 0 6.4128 1.1836 3.6493 H 0 0 0 0 0 0 5.3601 1.5736 2.3094 H 0 0 0 0 0 0 5.8557 -1.8547 0.6246 H 0 0 0 0 0 0 5.1301 -0.2992 0.3080 H 0 0 0 0 0 0 7.7119 -2.0700 2.3039 H 0 0 0 0 0 0 7.8714 -0.8956 3.6000 H 0 0 0 0 0 0 6.4594 -1.9367 3.5228 H 0 0 0 0 0 0 7.0728 1.1845 0.5575 H 0 0 0 0 0 0 8.2627 0.9031 1.8193 H 0 0 0 0 0 0 8.0388 -0.2841 0.5413 H 0 0 0 0 0 0 1.1682 -4.6733 1.3750 H 0 0 0 0 0 0 2.4127 -4.3969 0.2335 H 0 0 0 0 0 0 -0.1207 0.5590 -0.1347 H 0 0 0 0 0 0 1.1669 1.7800 0.0223 H 0 0 0 0 0 0 -0.3575 2.1882 -0.7553 H 0 0 0 0 0 0 -2.7395 2.5076 5.2651 H 0 0 0 0 0 0 -1.4606 3.7332 5.4543 H 0 0 0 0 0 0 -2.9093 4.0939 4.5235 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 27 1 0 0 0 5 6 2 0 0 0 5 25 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 14 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 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 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 3 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 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00818649 > 8_S_14_10_7_9 > 44.1636 > 4.27848e-05 > 1 > 8_S_14_10_7_9 > 8_S_14_10_7_9 > ZINC00818649-136 $$$$ ZINC00818650 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1269 1.2220 -0.0799 C 0 0 0 0 0 0 -0.6223 1.6358 1.1758 C 0 0 0 0 0 0 0.0889 1.7158 2.3908 C 0 0 0 0 0 0 -0.5527 2.0969 3.5946 C 0 0 0 0 0 0 -1.9301 2.4054 3.5760 C 0 0 0 0 0 0 -2.6423 2.3238 2.3555 C 0 0 0 0 0 0 -2.0059 1.9378 1.1555 C 0 0 0 0 0 0 -2.8424 1.8757 -0.1259 C 0 0 2 0 0 0 -2.2540 1.4952 -0.9590 H 0 0 0 0 0 0 -3.2986 3.2659 -0.5382 C 0 0 0 0 0 0 -4.6050 3.6157 -0.5934 C 0 0 0 0 0 0 -5.6125 2.7302 -0.2925 O 0 0 0 0 0 0 -5.3183 1.4066 -0.0637 C 0 0 0 0 0 0 -4.0482 0.9517 0.0016 C 0 0 0 0 0 0 -3.8021 -0.5031 0.1330 C 0 0 0 0 0 0 -2.6936 -1.0195 -0.0011 O 0 0 0 0 0 0 -5.0047 -1.4067 0.4282 C 0 0 0 0 0 0 -6.3022 -0.9455 -0.2816 C 0 0 0 0 0 0 -6.5657 0.5431 0.0502 C 0 0 0 0 0 0 -6.1950 -1.1378 -1.8117 C 0 0 0 0 0 0 -7.4806 -1.7964 0.2276 C 0 0 0 0 0 0 -5.0976 4.8566 -0.9485 N 0 0 0 0 0 0 -2.2603 4.1797 -0.8945 C 0 0 0 0 0 0 -1.4434 4.9327 -1.2225 N 0 0 0 0 0 0 -2.5077 2.7747 4.7738 O 0 0 0 0 0 0 -3.8849 3.1164 4.7867 C 0 0 0 0 0 0 0.0937 2.1907 4.8103 O 0 0 0 0 0 0 1.4790 1.8882 4.8660 C 0 0 0 0 0 0 -0.2847 0.2957 -0.4825 H 0 0 0 0 0 0 1.1842 1.0500 0.1222 H 0 0 0 0 0 0 0.0606 1.9991 -0.8418 H 0 0 0 0 0 0 1.1405 1.4774 2.3806 H 0 0 0 0 0 0 -3.6944 2.5582 2.3185 H 0 0 0 0 0 0 -4.7552 -2.4286 0.1410 H 0 0 0 0 0 0 -5.1486 -1.4136 1.5087 H 0 0 0 0 0 0 -6.9239 0.6424 1.0760 H 0 0 0 0 0 0 -7.3514 0.9506 -0.5879 H 0 0 0 0 0 0 -5.9868 -2.1779 -2.0665 H 0 0 0 0 0 0 -7.1240 -0.8622 -2.3124 H 0 0 0 0 0 0 -5.4035 -0.5324 -2.2545 H 0 0 0 0 0 0 -7.6036 -1.7074 1.3078 H 0 0 0 0 0 0 -8.4215 -1.4925 -0.2333 H 0 0 0 0 0 0 -7.3340 -2.8541 0.0042 H 0 0 0 0 0 0 -4.5056 5.6438 -1.1835 H 0 0 0 0 0 0 -6.0914 5.0430 -0.9544 H 0 0 0 0 0 0 -4.5074 2.2735 4.4836 H 0 0 0 0 0 0 -4.1758 3.3927 5.8000 H 0 0 0 0 0 0 -4.0899 3.9710 4.1406 H 0 0 0 0 0 0 1.6739 0.8563 4.5709 H 0 0 0 0 0 0 2.0600 2.5628 4.2357 H 0 0 0 0 0 0 1.8315 2.0097 5.8901 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 27 1 0 0 0 5 6 2 0 0 0 5 25 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 14 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 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 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 3 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 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00818650 > 8_R_14_10_7_9 > 44.1636 > 9.07485e-05 > 1 > 8_R_14_10_7_9 > 8_R_14_10_7_9 > ZINC00818650-137 $$$$ ZINC00818769 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.3654 0.1435 -4.6486 C 0 0 0 0 0 0 -2.1868 1.4268 -4.3856 C 0 0 0 0 0 0 -1.2477 2.6005 -4.0235 C 0 0 0 0 0 0 -0.6712 2.4633 -2.6242 C 0 0 0 0 0 0 -1.2270 1.7460 -1.6265 C 0 0 0 0 0 0 -0.5590 1.5965 -0.2653 C 0 0 2 0 0 0 -1.2884 1.9584 0.4613 H 0 0 0 0 0 0 0.6574 2.5242 -0.1618 C 0 0 0 0 0 0 1.1245 3.2098 -1.2451 C 0 0 0 0 0 0 0.5200 3.1295 -2.4768 O 0 0 0 0 0 0 2.2041 4.0719 -1.2948 N 0 0 0 0 0 0 1.2560 2.6038 1.2085 C 0 0 0 0 0 0 0.6233 2.3666 2.2401 O 0 0 0 0 0 0 2.5585 2.9643 1.2214 O 0 0 0 0 0 0 3.2410 3.0392 2.4615 C 0 0 0 0 0 0 -0.2220 0.1372 0.0702 C 0 0 0 0 0 0 -0.7959 -0.4528 1.2147 C 0 0 0 0 0 0 -0.5052 -1.7856 1.5480 C 0 0 0 0 0 0 0.3547 -2.5437 0.7344 C 0 0 0 0 0 0 0.9406 -1.9749 -0.4240 C 0 0 0 0 0 0 0.6584 -0.6206 -0.7421 C 0 0 0 0 0 0 1.1978 -0.0236 -1.8566 O 0 0 0 0 0 0 2.6164 0.0292 -1.8928 C 0 0 0 0 0 0 1.7676 -2.6807 -1.2744 O 0 0 0 0 0 0 1.9782 -4.0622 -1.0252 C 0 0 0 0 0 0 -2.5429 1.0954 -1.8435 C 0 0 0 0 0 0 -3.1722 0.5199 -0.9558 O 0 0 0 0 0 0 -3.1944 1.2117 -3.2290 C 0 0 0 0 0 0 -2.9624 1.7737 -5.6701 C 0 0 0 0 0 0 -2.0125 -0.6977 -4.8997 H 0 0 0 0 0 0 -0.6718 0.2790 -5.4792 H 0 0 0 0 0 0 -0.7703 -0.1572 -3.7852 H 0 0 0 0 0 0 -1.7879 3.5475 -4.0594 H 0 0 0 0 0 0 -0.4325 2.6813 -4.7441 H 0 0 0 0 0 0 2.8637 4.0872 -0.5272 H 0 0 0 0 0 0 2.5538 4.3978 -2.1841 H 0 0 0 0 0 0 4.2777 3.3334 2.2998 H 0 0 0 0 0 0 2.7749 3.7756 3.1174 H 0 0 0 0 0 0 3.2354 2.0719 2.9658 H 0 0 0 0 0 0 -1.4650 0.1185 1.8423 H 0 0 0 0 0 0 -0.9512 -2.2290 2.4262 H 0 0 0 0 0 0 0.5421 -3.5664 1.0207 H 0 0 0 0 0 0 3.0316 -0.8448 -2.3938 H 0 0 0 0 0 0 2.9252 0.9083 -2.4580 H 0 0 0 0 0 0 3.0527 0.1076 -0.8955 H 0 0 0 0 0 0 2.4834 -4.2226 -0.0720 H 0 0 0 0 0 0 1.0396 -4.6181 -1.0377 H 0 0 0 0 0 0 2.6147 -4.4745 -1.8079 H 0 0 0 0 0 0 -3.7916 0.3174 -3.4080 H 0 0 0 0 0 0 -3.8932 2.0469 -3.1838 H 0 0 0 0 0 0 -3.5655 2.6738 -5.5444 H 0 0 0 0 0 0 -2.2868 1.9484 -6.5085 H 0 0 0 0 0 0 -3.6381 0.9669 -5.9569 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 28 1 0 0 0 2 3 1 0 0 0 2 29 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 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 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 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 15 37 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 24 1 0 0 0 21 22 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 25 1 0 0 0 25 46 1 0 0 0 25 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 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00818769 > 6_R_8_5_16_7 > 43.4836 > 9.85599e-05 > 1 > 6_R_8_5_16_7 > 6_R_8_5_16_7 > ZINC00818769-138 $$$$ ZINC00824766 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1589 3.0398 -3.5680 C 0 0 0 0 0 0 0.2904 2.3498 -2.2990 C 0 0 0 0 0 0 -0.5304 1.8952 -1.3357 C 0 0 0 0 0 0 -0.0968 1.2083 -0.0512 C 0 0 0 0 0 0 -0.8613 1.6552 1.1097 N 0 0 0 0 0 0 -0.6511 2.8409 1.8165 C 0 0 0 0 0 0 0.3001 3.9289 1.5803 C 0 0 0 0 0 0 1.0883 3.9481 0.6396 O 0 0 0 0 0 0 0.2293 4.9150 2.4936 N 0 0 0 0 0 0 0.8645 5.6854 2.3737 H 0 0 0 0 0 0 -0.6048 4.9873 3.5629 C 0 0 0 0 0 0 -0.5479 5.9609 4.3116 O 0 0 0 0 0 0 -1.4837 3.9561 3.7590 N 0 0 0 0 0 0 -1.5067 2.8533 2.8635 C 0 0 0 0 0 0 -2.2888 1.7111 2.8693 N 0 0 0 0 0 0 -1.8814 1.0450 1.7848 C 0 0 0 0 0 0 -2.4566 -0.1805 1.4107 N 0 0 0 0 0 0 -2.6009 -0.6924 0.0408 C 0 0 0 0 0 0 -3.8963 -1.4622 -0.2914 C 0 0 0 0 0 0 -5.1873 -0.7805 0.1886 C 0 0 0 0 0 0 -5.5476 -1.1757 1.6277 C 0 0 0 0 0 0 -4.5565 -0.6615 2.6808 C 0 0 0 0 0 0 -3.0887 -1.0449 2.4107 C 0 0 0 0 0 0 -2.4051 3.9815 4.8958 C 0 0 0 0 0 0 2.0110 2.2047 -2.2381 Cl 0 0 0 0 0 0 0.2601 4.0452 -3.6165 H 0 0 0 0 0 0 0.1805 2.4834 -4.4420 H 0 0 0 0 0 0 -1.2452 3.1200 -3.6132 H 0 0 0 0 0 0 -1.5953 2.0158 -1.4677 H 0 0 0 0 0 0 -0.1696 0.1299 -0.1561 H 0 0 0 0 0 0 0.9592 1.3924 0.1442 H 0 0 0 0 0 0 -2.5519 0.1555 -0.6396 H 0 0 0 0 0 0 -1.7510 -1.3348 -0.1902 H 0 0 0 0 0 0 -3.8463 -2.4841 0.0859 H 0 0 0 0 0 0 -3.9426 -1.5681 -1.3759 H 0 0 0 0 0 0 -6.0071 -1.0872 -0.4619 H 0 0 0 0 0 0 -5.1111 0.3034 0.0915 H 0 0 0 0 0 0 -5.6237 -2.2613 1.6994 H 0 0 0 0 0 0 -6.5401 -0.7919 1.8661 H 0 0 0 0 0 0 -4.8485 -1.0710 3.6483 H 0 0 0 0 0 0 -4.6523 0.4199 2.7828 H 0 0 0 0 0 0 -2.9954 -2.0994 2.1504 H 0 0 0 0 0 0 -2.5282 -0.9327 3.3403 H 0 0 0 0 0 0 -1.8497 3.9964 5.8343 H 0 0 0 0 0 0 -3.0320 4.8733 4.8591 H 0 0 0 0 0 0 -3.0664 3.1150 4.9162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 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 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 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 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00824766 > -28.3082 > 7.35938e-05 > 1 > ZINC00824766-139 $$$$ ZINC00835439 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 2.3405 -3.8629 1.1279 C 0 0 0 0 0 0 2.1594 -2.4350 1.6158 C 0 0 0 0 0 0 2.9125 -1.9421 2.4535 O 0 0 0 0 0 0 1.1150 -1.8258 1.0366 O 0 0 0 0 0 0 0.8020 -0.4745 1.3608 C 0 0 2 0 0 0 1.6960 0.0596 1.6881 H 0 0 0 0 0 0 -0.3020 -0.4603 2.4465 C 0 0 0 0 0 0 -1.6402 -0.2077 1.7217 C 0 0 0 0 0 0 -1.2861 -0.2998 0.2348 C 0 0 2 0 0 0 -1.2506 -1.3680 0.0069 H 0 0 0 0 0 0 0.1514 0.2359 0.1522 C 0 0 2 0 0 0 0.7176 -0.1182 -1.2410 C 0 0 0 0 0 0 -0.1676 0.4599 -2.3683 C 0 0 0 0 0 0 -1.6667 0.0645 -2.2310 C 0 0 1 0 0 0 -1.7004 -1.0187 -2.3646 H 0 0 0 0 0 0 -2.2363 0.3289 -0.8062 C 0 0 1 0 0 0 -2.2710 1.4028 -0.6384 H 0 0 0 0 0 0 -3.6856 -0.1925 -0.6317 C 0 0 0 0 0 0 -4.6086 -0.1915 -1.8402 C 0 0 0 0 0 0 -5.9217 -0.5472 -2.0672 C 0 0 0 0 0 0 -6.1333 -0.4274 -3.4547 N 0 0 0 0 0 0 -6.9760 -0.6421 -3.9715 H 0 0 0 0 0 0 -4.9541 -0.0019 -4.0328 C 0 0 0 0 0 0 -4.0047 0.1847 -3.0453 C 0 0 0 0 0 0 -2.5926 0.6668 -3.3206 C 0 0 2 0 0 0 -2.2044 0.1876 -4.7499 C 0 0 0 0 0 0 -3.2530 0.5192 -5.8500 C 0 0 0 0 0 0 -4.6907 0.1614 -5.4534 C 0 0 0 0 0 0 -5.5624 0.0101 -6.3072 O 0 0 0 0 0 0 -2.5959 2.2145 -3.2982 C 0 0 0 0 0 0 0.2694 1.7671 0.3882 C 0 0 0 0 0 0 1.4534 -4.4531 1.3553 H 0 0 0 0 0 0 2.5030 -3.8745 0.0507 H 0 0 0 0 0 0 3.1999 -4.3228 1.6154 H 0 0 0 0 0 0 -0.3200 -1.3912 3.0145 H 0 0 0 0 0 0 -0.1139 0.3399 3.1628 H 0 0 0 0 0 0 -2.4018 -0.9349 2.0051 H 0 0 0 0 0 0 -2.0247 0.7833 1.9656 H 0 0 0 0 0 0 1.7424 0.2416 -1.3390 H 0 0 0 0 0 0 0.7658 -1.2002 -1.3682 H 0 0 0 0 0 0 0.2222 0.1076 -3.3228 H 0 0 0 0 0 0 -0.0560 1.5418 -2.3910 H 0 0 0 0 0 0 -3.6490 -1.2323 -0.3053 H 0 0 0 0 0 0 -4.1756 0.3520 0.1759 H 0 0 0 0 0 0 -6.6987 -0.8978 -1.4022 H 0 0 0 0 0 0 -2.0712 -0.8952 -4.7346 H 0 0 0 0 0 0 -1.2403 0.6023 -5.0428 H 0 0 0 0 0 0 -3.0053 -0.0033 -6.7735 H 0 0 0 0 0 0 -3.2309 1.5839 -6.0784 H 0 0 0 0 0 0 -3.3010 2.6223 -4.0220 H 0 0 0 0 0 0 -2.8996 2.6143 -2.3323 H 0 0 0 0 0 0 -1.6203 2.6330 -3.5406 H 0 0 0 0 0 0 1.3123 2.0819 0.3422 H 0 0 0 0 0 0 -0.2715 2.3598 -0.3465 H 0 0 0 0 0 0 -0.1054 2.0695 1.3655 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 11 1 0 0 0 5 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 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 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 25 1 0 0 0 14 16 1 0 0 0 16 17 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 24 1 0 0 0 19 20 2 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 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 30 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 2 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 31 55 1 0 0 0 M END > ZINC00835439 > 5_R_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_31 > 14_S_25_16_13_15 > 16_R_9_14_18_17 > 25_R_24_14_26_30 > 49.9845 > 6.69247e-05 > 1 > 5_R_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_31 > 14_S_25_16_13_15 > 16_R_9_14_18_17 > 25_R_24_14_26_30 > 5_R_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_31 > 14_S_25_16_13_15 > 16_R_9_14_18_17 > 25_R_24_14_26_30 > ZINC00835439-140 $$$$ ZINC00839692 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.7384 -0.5448 4.2113 C 0 0 0 0 0 0 -0.6184 -0.2306 2.7117 C 0 0 0 0 0 0 0.0488 1.1389 2.4058 C 0 0 2 0 0 0 -0.0234 1.7094 3.3309 H 0 0 0 0 0 0 -0.8332 1.9602 1.4588 C 0 0 0 0 0 0 -1.5505 3.0363 1.7815 C 0 0 0 0 0 0 -2.2786 3.4683 0.5927 C 0 0 0 0 0 0 -3.0430 4.4256 0.5189 O 0 0 0 0 0 0 -1.9741 2.6180 -0.4062 O 0 0 0 0 0 0 -1.0396 1.6323 0.0047 C 0 0 0 0 0 0 1.5825 1.0942 2.0278 C 0 0 2 0 0 0 2.4610 0.6443 3.2270 C 0 0 0 0 0 0 2.5190 1.6387 4.4016 C 0 0 0 0 0 0 3.0116 3.0357 3.9484 C 0 0 1 0 0 0 4.0168 2.8816 3.5558 H 0 0 0 0 0 0 2.1644 3.5597 2.7536 C 0 0 2 0 0 0 1.1420 3.7129 3.0925 H 0 0 0 0 0 0 2.0703 2.5106 1.6288 C 0 0 0 0 0 0 2.3084 2.7987 0.4549 O 0 0 0 0 0 0 2.6876 4.9144 2.2309 C 0 0 0 0 0 0 2.8042 5.9562 3.3523 C 0 0 0 0 0 0 3.6504 5.4463 4.5374 C 0 0 1 0 0 0 3.5675 6.1957 5.3264 H 0 0 0 0 0 0 3.1121 4.0924 5.1068 C 0 0 2 0 0 0 4.0621 3.6370 6.2527 C 0 0 0 0 0 0 5.5429 3.5630 5.8516 C 0 0 0 0 0 0 6.0220 4.9239 5.3365 C 0 0 2 0 0 0 5.9763 5.6616 6.1398 H 0 0 0 0 0 0 5.1528 5.3931 4.1643 C 0 0 0 0 0 0 7.3592 4.8150 4.9030 O 0 0 0 0 0 0 1.7274 4.3256 5.7636 C 0 0 0 0 0 0 1.8793 0.0965 0.8728 C 0 0 0 0 0 0 0.2309 -0.5956 4.7042 H 0 0 0 0 0 0 -1.3324 0.2114 4.7256 H 0 0 0 0 0 0 -1.2316 -1.5052 4.3646 H 0 0 0 0 0 0 -1.6321 -0.2439 2.3078 H 0 0 0 0 0 0 -0.1124 -1.0524 2.2097 H 0 0 0 0 0 0 -1.6304 3.5222 2.7417 H 0 0 0 0 0 0 -1.4396 0.6269 -0.1277 H 0 0 0 0 0 0 -0.1182 1.7440 -0.5657 H 0 0 0 0 0 0 2.1405 -0.3322 3.5867 H 0 0 0 0 0 0 3.4837 0.4873 2.8778 H 0 0 0 0 0 0 3.1939 1.2239 5.1490 H 0 0 0 0 0 0 1.5448 1.7016 4.8827 H 0 0 0 0 0 0 3.6556 4.7790 1.7467 H 0 0 0 0 0 0 2.0210 5.2952 1.4554 H 0 0 0 0 0 0 1.8067 6.2299 3.6960 H 0 0 0 0 0 0 3.2344 6.8759 2.9538 H 0 0 0 0 0 0 3.9823 4.3442 7.0799 H 0 0 0 0 0 0 3.7475 2.6838 6.6747 H 0 0 0 0 0 0 6.1373 3.2583 6.7135 H 0 0 0 0 0 0 5.6912 2.7942 5.0926 H 0 0 0 0 0 0 5.4866 6.3803 3.8426 H 0 0 0 0 0 0 5.3172 4.7337 3.3127 H 0 0 0 0 0 0 7.9102 4.6177 5.6455 H 0 0 0 0 0 0 1.3773 3.4435 6.2989 H 0 0 0 0 0 0 1.7696 5.1332 6.4951 H 0 0 0 0 0 0 0.9530 4.5942 5.0477 H 0 0 0 0 0 0 1.2058 0.2023 0.0277 H 0 0 0 0 0 0 2.8898 0.2317 0.4828 H 0 0 0 0 0 0 1.8254 -0.9405 1.2015 H 0 0 0 0 0 0 1 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 11 1 0 0 0 5 10 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 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 32 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 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 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 23 1 0 0 0 22 29 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 31 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 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC00839692 > 3_R_11_5_2_4 > 11_S_18_3_12_32 > 14_S_24_16_13_15 > 16_R_18_14_20_17 > 22_R_24_29_21_23 > 24_S_14_22_25_31 > 27_R_30_29_26_28 > 40.7829 > 9.72515e-05 > 1 > 3_R_11_5_2_4 > 11_S_18_3_12_32 > 14_S_24_16_13_15 > 16_R_18_14_20_17 > 22_R_24_29_21_23 > 24_S_14_22_25_31 > 27_R_30_29_26_28 > 3_R_11_5_2_4 > 11_S_18_3_12_32 > 14_S_24_16_13_15 > 16_R_18_14_20_17 > 22_R_24_29_21_23 > 24_S_14_22_25_31 > 27_R_30_29_26_28 > ZINC00839692-141 $$$$ ZINC00839693 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.4315 -5.0926 1.1352 C 0 0 0 0 0 0 -1.0677 -4.0057 2.0117 C 0 0 0 0 0 0 -0.4764 -2.5718 1.8958 C 0 0 2 0 0 0 0.5916 -2.6852 2.0709 H 0 0 0 0 0 0 -0.9476 -1.7767 3.1145 C 0 0 0 0 0 0 -0.1909 -1.3189 4.1114 C 0 0 0 0 0 0 -1.0650 -0.6540 5.0723 C 0 0 0 0 0 0 -0.7143 -0.1001 6.1096 O 0 0 0 0 0 0 -2.3287 -0.7530 4.6149 O 0 0 0 0 0 0 -2.3913 -1.4422 3.3760 C 0 0 0 0 0 0 -0.6473 -1.8058 0.5159 C 0 0 2 0 0 0 0.3519 -2.3148 -0.5653 C 0 0 0 0 0 0 1.8332 -2.0137 -0.2692 C 0 0 0 0 0 0 2.0994 -0.5047 -0.0471 C 0 0 1 0 0 0 1.8467 -0.0178 -0.9883 H 0 0 0 0 0 0 1.1070 0.0585 1.0093 C 0 0 2 0 0 0 1.3230 -0.4359 1.9527 H 0 0 0 0 0 0 -0.3699 -0.2677 0.6597 C 0 0 1 0 0 0 -1.0147 0.1639 1.4245 H 0 0 0 0 0 0 -0.7143 0.4177 -0.5323 O 0 0 0 0 0 0 1.3114 1.5672 1.2617 C 0 0 0 0 0 0 2.7721 1.9030 1.5900 C 0 0 0 0 0 0 3.7432 1.3849 0.5088 C 0 0 1 0 0 0 4.7527 1.5723 0.8787 H 0 0 0 0 0 0 3.5979 -0.1549 0.2785 C 0 0 2 0 0 0 4.5653 -0.5704 -0.8687 C 0 0 0 0 0 0 4.4049 0.2460 -2.1602 C 0 0 0 0 0 0 4.5993 1.7379 -1.8726 C 0 0 2 0 0 0 5.6215 1.9207 -1.5361 H 0 0 0 0 0 0 3.6148 2.2082 -0.7967 C 0 0 0 0 0 0 4.3763 2.4778 -3.0521 O 0 0 0 0 0 0 4.0890 -0.9071 1.5429 C 0 0 0 0 0 0 -2.0811 -2.0268 -0.0342 C 0 0 0 0 0 0 -0.7938 -5.0473 0.1093 H 0 0 0 0 0 0 0.6565 -5.0201 1.1280 H 0 0 0 0 0 0 -0.6918 -6.0833 1.5089 H 0 0 0 0 0 0 -0.9319 -4.3336 3.0440 H 0 0 0 0 0 0 -2.1475 -4.0019 1.8629 H 0 0 0 0 0 0 0.8776 -1.4091 4.2339 H 0 0 0 0 0 0 -2.8035 -0.7906 2.6071 H 0 0 0 0 0 0 -3.0009 -2.3421 3.4596 H 0 0 0 0 0 0 0.1081 -1.8474 -1.5208 H 0 0 0 0 0 0 0.2363 -3.3765 -0.7541 H 0 0 0 0 0 0 2.4144 -2.3726 -1.1172 H 0 0 0 0 0 0 2.1634 -2.6024 0.5832 H 0 0 0 0 0 0 -0.3983 1.3056 -0.4678 H 0 0 0 0 0 0 0.9985 2.1504 0.3968 H 0 0 0 0 0 0 0.6743 1.8916 2.0856 H 0 0 0 0 0 0 2.8836 2.9820 1.7049 H 0 0 0 0 0 0 3.0324 1.4813 2.5607 H 0 0 0 0 0 0 5.5940 -0.4435 -0.5278 H 0 0 0 0 0 0 4.4775 -1.6320 -1.0944 H 0 0 0 0 0 0 5.1351 -0.0926 -2.8958 H 0 0 0 0 0 0 3.4239 0.0669 -2.6015 H 0 0 0 0 0 0 3.7898 3.2637 -0.5854 H 0 0 0 0 0 0 2.6028 2.1467 -1.1952 H 0 0 0 0 0 0 5.0168 2.2256 -3.7001 H 0 0 0 0 0 0 4.1556 -1.9818 1.3766 H 0 0 0 0 0 0 5.0881 -0.5800 1.8325 H 0 0 0 0 0 0 3.4490 -0.7562 2.4096 H 0 0 0 0 0 0 -2.2876 -3.0789 -0.2243 H 0 0 0 0 0 0 -2.8492 -1.6523 0.6372 H 0 0 0 0 0 0 -2.2311 -1.5237 -0.9899 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 11 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 33 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 25 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 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 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 32 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 30 1 0 0 0 28 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 M END > ZINC00839693 > 3_R_11_5_2_4 > 11_S_18_3_12_33 > 14_S_25_16_13_15 > 16_R_18_14_21_17 > 18_R_20_11_16_19 > 23_R_25_30_22_24 > 25_S_14_23_26_32 > 28_R_31_30_27_29 > 35.5553 > 9.08332e-05 > 1 > 3_R_11_5_2_4 > 11_S_18_3_12_33 > 14_S_25_16_13_15 > 16_R_18_14_21_17 > 18_R_20_11_16_19 > 23_R_25_30_22_24 > 25_S_14_23_26_32 > 28_R_31_30_27_29 > 3_R_11_5_2_4 > 11_S_18_3_12_33 > 14_S_25_16_13_15 > 16_R_18_14_21_17 > 18_R_20_11_16_19 > 23_R_25_30_22_24 > 25_S_14_23_26_32 > 28_R_31_30_27_29 > ZINC00839693-142 $$$$ ZINC00841931 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.5024 -3.7831 8.7719 C 0 0 0 0 0 0 1.4849 -4.1372 7.2673 C 0 0 0 0 0 0 2.7537 -3.5840 6.5755 C 0 0 0 0 0 0 2.6861 -2.0844 6.3291 C 0 0 0 0 0 0 1.5523 -1.3585 6.2545 C 0 0 0 0 0 0 1.5663 0.1420 6.0025 C 0 0 1 0 0 0 0.9408 0.5955 6.7742 H 0 0 0 0 0 0 2.9852 0.6935 6.1775 C 0 0 0 0 0 0 4.0628 -0.1404 6.2582 C 0 0 0 0 0 0 3.9288 -1.5088 6.2335 O 0 0 0 0 0 0 5.3921 0.2099 6.4002 N 0 0 0 0 0 0 3.0546 2.1895 6.2538 C 0 0 0 0 0 0 2.0858 2.8993 6.5325 O 0 0 0 0 0 0 4.2776 2.7028 5.9953 O 0 0 0 0 0 0 4.4521 4.1097 6.0080 C 0 0 0 0 0 0 0.9912 0.4786 4.6268 C 0 0 0 0 0 0 -0.2137 1.2015 4.5185 C 0 0 0 0 0 0 -0.7431 1.5114 3.2515 C 0 0 0 0 0 0 -0.0843 1.1076 2.0736 C 0 0 0 0 0 0 1.1263 0.3797 2.1851 C 0 0 0 0 0 0 1.6572 0.0686 3.4519 C 0 0 0 0 0 0 -0.6742 1.4550 0.8779 O 0 0 0 0 0 0 -0.0363 1.0531 -0.3249 C 0 0 0 0 0 0 0.2464 -2.0217 6.4793 C 0 0 0 0 0 0 -0.8158 -1.4131 6.6038 O 0 0 0 0 0 0 0.2291 -3.5521 6.5739 C 0 0 0 0 0 0 1.4611 -5.6714 7.1351 C 0 0 0 0 0 0 0.6047 -4.1454 9.2747 H 0 0 0 0 0 0 2.3592 -4.2325 9.2755 H 0 0 0 0 0 0 1.5588 -2.7082 8.9470 H 0 0 0 0 0 0 2.8894 -4.0571 5.6018 H 0 0 0 0 0 0 3.6471 -3.8180 7.1565 H 0 0 0 0 0 0 5.6747 1.1760 6.2889 H 0 0 0 0 0 0 6.1251 -0.4806 6.3262 H 0 0 0 0 0 0 4.2143 4.5218 6.9896 H 0 0 0 0 0 0 5.4867 4.3598 5.7741 H 0 0 0 0 0 0 3.8098 4.5866 5.2663 H 0 0 0 0 0 0 -0.7393 1.5193 5.4078 H 0 0 0 0 0 0 -1.6677 2.0650 3.1813 H 0 0 0 0 0 0 1.6682 0.0481 1.3134 H 0 0 0 0 0 0 2.5817 -0.4868 3.5185 H 0 0 0 0 0 0 0.0369 -0.0330 -0.3933 H 0 0 0 0 0 0 0.9593 1.4900 -0.4129 H 0 0 0 0 0 0 -0.6237 1.3979 -1.1758 H 0 0 0 0 0 0 -0.6751 -3.8609 7.0990 H 0 0 0 0 0 0 0.1463 -3.9383 5.5579 H 0 0 0 0 0 0 1.4416 -5.9844 6.0903 H 0 0 0 0 0 0 2.3400 -6.1255 7.5949 H 0 0 0 0 0 0 0.5815 -6.0990 7.6183 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 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 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 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 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 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 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 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00841931 > 6_S_8_5_16_7 > 38.5101 > 9.12559e-05 > 1 > 6_S_8_5_16_7 > 6_S_8_5_16_7 > ZINC00841931-143 $$$$ ZINC00845754 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.8741 5.2803 -5.4770 C 0 0 0 0 0 0 3.2549 5.0885 -4.1082 C 0 0 0 0 0 0 1.8781 5.3208 -3.9149 C 0 0 0 0 0 0 1.3033 5.1434 -2.6420 C 0 0 0 0 0 0 2.0995 4.7315 -1.5521 C 0 0 0 0 0 0 3.4781 4.5046 -1.7475 C 0 0 0 0 0 0 4.0536 4.6819 -3.0202 C 0 0 0 0 0 0 1.4767 4.5360 -0.1790 C 0 0 0 0 0 0 0.5667 3.3910 -0.1687 N 0 0 0 0 0 0 0.9383 2.0564 0.0124 C 0 0 0 0 0 0 2.2466 1.4679 0.3062 C 0 0 0 0 0 0 3.2614 2.1299 0.5073 O 0 0 0 0 0 0 2.2343 0.1230 0.3562 N 0 0 0 0 0 0 3.1121 -0.3287 0.5477 H 0 0 0 0 0 0 1.1661 -0.6970 0.1818 C 0 0 0 0 0 0 1.3181 -1.9147 0.2573 O 0 0 0 0 0 0 -0.0488 -0.1187 -0.0702 N 0 0 0 0 0 0 -0.1642 1.2940 -0.1661 C 0 0 0 0 0 0 -1.2662 2.0834 -0.4443 N 0 0 0 0 0 0 -0.7765 3.3260 -0.4121 C 0 0 0 0 0 0 -1.5917 4.4422 -0.6550 N 0 0 0 0 0 0 -1.5091 5.7317 0.0430 C 0 0 0 0 0 0 -2.8326 6.4755 0.3170 C 0 0 0 0 0 0 -3.9367 5.6076 0.9404 C 0 0 0 0 0 0 -4.7797 4.8927 -0.1243 C 0 0 0 0 0 0 -4.0060 3.8322 -0.9186 C 0 0 0 0 0 0 -2.7192 4.3545 -1.5861 C 0 0 0 0 0 0 -1.2356 -0.9533 -0.2627 C 0 0 0 0 0 0 4.2194 6.3079 -5.5925 H 0 0 0 0 0 0 4.7254 4.6134 -5.6162 H 0 0 0 0 0 0 3.1503 5.0696 -6.2647 H 0 0 0 0 0 0 1.2566 5.6345 -4.7411 H 0 0 0 0 0 0 0.2458 5.3201 -2.5090 H 0 0 0 0 0 0 4.1018 4.1884 -0.9232 H 0 0 0 0 0 0 5.1106 4.5031 -3.1558 H 0 0 0 0 0 0 0.9766 5.4486 0.1186 H 0 0 0 0 0 0 2.2482 4.3943 0.5762 H 0 0 0 0 0 0 -1.0302 5.5546 1.0069 H 0 0 0 0 0 0 -0.8553 6.3963 -0.5226 H 0 0 0 0 0 0 -3.1986 6.9624 -0.5875 H 0 0 0 0 0 0 -2.6086 7.2937 1.0024 H 0 0 0 0 0 0 -4.5991 6.2493 1.5224 H 0 0 0 0 0 0 -3.5122 4.8903 1.6445 H 0 0 0 0 0 0 -5.2001 5.6279 -0.8115 H 0 0 0 0 0 0 -5.6328 4.4140 0.3577 H 0 0 0 0 0 0 -4.6654 3.4453 -1.6960 H 0 0 0 0 0 0 -3.7821 2.9792 -0.2774 H 0 0 0 0 0 0 -2.8931 5.3012 -2.0980 H 0 0 0 0 0 0 -2.4343 3.6543 -2.3733 H 0 0 0 0 0 0 -1.1317 -1.5540 -1.1669 H 0 0 0 0 0 0 -1.3703 -1.6314 0.5811 H 0 0 0 0 0 0 -2.1478 -0.3640 -0.3575 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 20 1 0 0 0 9 10 1 0 0 0 10 18 2 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 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 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00845754 > -25.9144 > 8.7032e-05 > 1 > ZINC00845754-144 $$$$ ZINC00845754 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.6205 5.2016 -5.5749 C 0 0 0 0 0 0 3.0846 5.0399 -4.1669 C 0 0 0 0 0 0 1.7803 5.4706 -3.8517 C 0 0 0 0 0 0 1.2883 5.3320 -2.5400 C 0 0 0 0 0 0 2.0951 4.7589 -1.5342 C 0 0 0 0 0 0 3.4042 4.3387 -1.8499 C 0 0 0 0 0 0 3.8964 4.4772 -3.1617 C 0 0 0 0 0 0 1.5544 4.5915 -0.1265 C 0 0 0 0 0 0 0.6375 3.4354 -0.0714 N 0 0 0 0 0 0 0.9861 2.1192 0.1154 C 0 0 0 0 0 0 2.2970 1.4623 0.4061 C 0 0 0 0 0 0 3.3293 2.0939 0.5961 O 0 0 0 0 0 0 2.2368 0.1195 0.4581 N 0 0 0 0 0 0 3.1049 -0.3588 0.6441 H 0 0 0 0 0 0 1.1465 -0.6675 0.2965 C 0 0 0 0 0 0 1.2536 -1.8843 0.3721 O 0 0 0 0 0 0 -0.0535 -0.0582 0.0534 N 0 0 0 0 0 0 -0.1140 1.3569 -0.0460 C 0 0 0 0 0 0 -0.6974 3.4605 -0.3193 C 0 0 0 0 0 0 -1.4940 4.5158 -0.5584 N 0 0 0 0 0 0 -1.4894 5.7009 0.3066 C 0 0 0 0 0 0 -2.8630 6.3581 0.5369 C 0 0 0 0 0 0 -4.0068 5.3789 0.8501 C 0 0 0 0 0 0 -4.6878 4.8499 -0.4224 C 0 0 0 0 0 0 -3.8182 3.9096 -1.2698 C 0 0 0 0 0 0 -2.4516 4.5018 -1.6674 C 0 0 0 0 0 0 -1.2575 -0.8775 -0.1217 C 0 0 0 0 0 0 4.1162 6.1671 -5.6796 H 0 0 0 0 0 0 4.3425 4.4193 -5.8110 H 0 0 0 0 0 0 2.8161 5.1485 -6.3092 H 0 0 0 0 0 0 1.1579 5.9185 -4.6137 H 0 0 0 0 0 0 0.2909 5.6775 -2.3124 H 0 0 0 0 0 0 4.0466 3.9175 -1.0899 H 0 0 0 0 0 0 4.9041 4.1598 -3.3910 H 0 0 0 0 0 0 1.0579 5.5009 0.1961 H 0 0 0 0 0 0 2.3676 4.4405 0.5836 H 0 0 0 0 0 0 -1.0698 5.4290 1.2770 H 0 0 0 0 0 0 -0.8270 6.4550 -0.1206 H 0 0 0 0 0 0 -3.1318 6.9842 -0.3153 H 0 0 0 0 0 0 -2.7595 7.0546 1.3705 H 0 0 0 0 0 0 -4.7603 5.9115 1.4328 H 0 0 0 0 0 0 -3.6612 4.5627 1.4852 H 0 0 0 0 0 0 -5.0142 5.6930 -1.0338 H 0 0 0 0 0 0 -5.6024 4.3246 -0.1429 H 0 0 0 0 0 0 -4.3724 3.6850 -2.1829 H 0 0 0 0 0 0 -3.7090 2.9573 -0.7556 H 0 0 0 0 0 0 -2.5775 5.5079 -2.0720 H 0 0 0 0 0 0 -2.0284 3.9175 -2.4867 H 0 0 0 0 0 0 -1.1603 -1.5137 -1.0038 H 0 0 0 0 0 0 -1.4056 -1.5330 0.7394 H 0 0 0 0 0 0 -2.1653 -0.2869 -0.2381 H 0 0 0 0 0 0 -1.1553 2.1963 -0.3212 N 0 3 0 0 0 0 -2.1197 1.9484 -0.4903 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 8 1 0 0 0 6 7 1 0 0 0 6 33 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 19 1 0 0 0 9 10 1 0 0 0 10 18 2 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 52 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 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 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 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00845754 > -12.9248 > 9.43373e-05 > 1 > ZINC00845754-145 $$$$ ZINC00894610 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4498 13.0683 -3.3793 C 0 0 0 0 0 0 -0.6675 11.9431 -2.3663 C 0 0 0 0 0 0 -1.3813 10.8965 -3.0079 O 0 0 0 0 0 0 -1.6712 9.7623 -2.2817 C 0 0 0 0 0 0 -2.3465 8.7283 -2.9600 C 0 0 0 0 0 0 -2.6835 7.5317 -2.2995 C 0 0 0 0 0 0 -2.3450 7.3531 -0.9439 C 0 0 0 0 0 0 -1.6760 8.3840 -0.2542 C 0 0 0 0 0 0 -1.3372 9.5798 -0.9165 C 0 0 0 0 0 0 -2.6891 6.2168 -0.3056 N 0 0 0 0 0 0 -4.0315 6.2567 0.2624 C 0 0 0 0 0 0 -5.0363 5.4262 -0.5462 C 0 0 0 0 0 0 -4.5383 4.0188 -0.9174 C 0 0 0 0 0 0 -3.6161 3.3710 0.1319 C 0 0 0 0 0 0 -2.2409 3.8777 0.0840 N 0 0 0 0 0 0 -1.8023 5.1490 -0.1374 C 0 0 0 0 0 0 -0.4738 5.2833 -0.1669 N 0 0 0 0 0 0 -0.0243 4.0016 0.1073 C 0 0 0 0 0 0 -1.0643 3.1523 0.2847 C 0 0 0 0 0 0 -0.8618 1.7407 0.6185 C 0 0 0 0 0 0 -1.7807 0.9490 0.8110 O 0 0 0 0 0 0 0.4339 1.3871 0.7062 N 0 0 0 0 0 0 0.6242 0.4255 0.9308 H 0 0 0 0 0 0 1.5183 2.1857 0.5326 C 0 0 0 0 0 0 2.6459 1.7099 0.6499 O 0 0 0 0 0 0 1.3005 3.5035 0.2335 N 0 0 0 0 0 0 2.4334 4.4103 0.0417 C 0 0 0 0 0 0 0.1217 12.7141 -4.2375 H 0 0 0 0 0 0 -1.4020 13.4518 -3.7461 H 0 0 0 0 0 0 0.0967 13.8979 -2.9308 H 0 0 0 0 0 0 -1.2323 12.3220 -1.5131 H 0 0 0 0 0 0 0.2973 11.5818 -2.0064 H 0 0 0 0 0 0 -2.6059 8.8558 -4.0003 H 0 0 0 0 0 0 -3.1995 6.7501 -2.8367 H 0 0 0 0 0 0 -1.4114 8.2522 0.7844 H 0 0 0 0 0 0 -0.8191 10.3394 -0.3528 H 0 0 0 0 0 0 -3.9781 5.8838 1.2861 H 0 0 0 0 0 0 -4.3910 7.2845 0.3474 H 0 0 0 0 0 0 -5.9547 5.3435 0.0363 H 0 0 0 0 0 0 -5.3101 5.9597 -1.4573 H 0 0 0 0 0 0 -5.4038 3.3779 -1.0887 H 0 0 0 0 0 0 -4.0118 4.0600 -1.8723 H 0 0 0 0 0 0 -3.6060 2.3026 -0.0723 H 0 0 0 0 0 0 -4.0078 3.4918 1.1420 H 0 0 0 0 0 0 3.0247 4.4776 0.9557 H 0 0 0 0 0 0 3.0828 4.0466 -0.7557 H 0 0 0 0 0 0 2.1197 5.4197 -0.2249 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 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 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 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 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 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 26 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 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 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 M END > ZINC00894610 > -27.3335 > 8.06944e-05 > 1 > ZINC00894610-146 $$$$ ZINC00896494 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.3455 -1.2520 -2.7169 C 0 0 0 0 0 0 -0.5835 0.1336 -3.3972 C 0 0 1 0 0 0 -2.1059 0.3123 -3.7096 C 0 0 0 0 0 0 -2.8804 1.1696 -2.6677 C 0 0 0 0 0 0 -2.3175 0.9922 -1.2380 C 0 0 1 0 0 0 -2.2998 -0.0828 -1.0800 H 0 0 0 0 0 0 -0.8509 1.5118 -1.1679 C 0 0 2 0 0 0 -0.8742 2.5964 -1.0753 H 0 0 0 0 0 0 -0.0988 1.2932 -2.5075 C 0 0 1 0 0 0 -0.3447 2.2003 -3.0651 H 0 0 0 0 0 0 1.4310 1.2415 -2.5577 C 0 0 0 0 0 0 1.7464 0.6542 -3.9516 C 0 0 0 0 0 0 0.3903 0.2957 -4.6165 C 0 0 1 0 0 0 0.4768 -0.8586 -5.5350 C 0 0 0 0 0 0 0.5449 -1.7923 -6.3187 C 0 0 0 0 0 0 0.0307 1.4283 -5.3843 O 0 0 0 0 0 0 -0.1763 1.0169 0.1217 C 0 0 0 0 0 0 -0.9753 1.4927 1.3512 C 0 0 0 0 0 0 -2.4441 1.0944 1.2598 C 0 0 0 0 0 0 -3.0194 0.3518 2.2324 C 0 0 0 0 0 0 -4.4206 -0.1717 2.0675 C 0 0 2 0 0 0 -4.3479 -1.1475 1.5779 H 0 0 0 0 0 0 -5.2274 0.8084 1.2732 C 0 0 1 0 0 0 -5.2104 1.7917 1.7450 H 0 0 0 0 0 0 -4.6284 0.8805 -0.1330 C 0 0 0 0 0 0 -3.1869 1.5050 -0.0502 C 0 0 2 0 0 0 -3.3563 3.0453 -0.0875 C 0 0 0 0 0 0 -6.5629 0.2295 1.5515 C 0 0 0 0 0 0 -6.5833 -0.3714 2.6678 N 0 0 0 0 0 0 -5.2590 -0.3123 3.2026 O 0 0 0 0 0 0 -0.7244 -2.0679 -3.3324 H 0 0 0 0 0 0 0.7120 -1.4520 -2.5494 H 0 0 0 0 0 0 -0.8222 -1.3578 -1.7488 H 0 0 0 0 0 0 -2.5760 -0.6682 -3.7855 H 0 0 0 0 0 0 -2.2601 0.7636 -4.6890 H 0 0 0 0 0 0 -3.9369 0.9109 -2.7208 H 0 0 0 0 0 0 -2.8168 2.2221 -2.9469 H 0 0 0 0 0 0 1.8308 0.5874 -1.7833 H 0 0 0 0 0 0 1.8703 2.2298 -2.4203 H 0 0 0 0 0 0 2.3674 -0.2338 -3.8227 H 0 0 0 0 0 0 2.3302 1.3489 -4.5576 H 0 0 0 0 0 0 0.6072 -2.6125 -6.9979 H 0 0 0 0 0 0 -0.0891 1.1426 -6.2768 H 0 0 0 0 0 0 -0.1012 -0.0705 0.1192 H 0 0 0 0 0 0 0.8415 1.4010 0.1916 H 0 0 0 0 0 0 -0.5287 1.0870 2.2598 H 0 0 0 0 0 0 -0.9094 2.5768 1.4422 H 0 0 0 0 0 0 -2.4744 0.0424 3.1117 H 0 0 0 0 0 0 -5.2731 1.4617 -0.7933 H 0 0 0 0 0 0 -4.5900 -0.1245 -0.5565 H 0 0 0 0 0 0 -3.8077 3.3745 -1.0235 H 0 0 0 0 0 0 -3.9981 3.3982 0.7189 H 0 0 0 0 0 0 -2.4195 3.5871 0.0218 H 0 0 0 0 0 0 -7.3918 0.3516 0.8498 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 13 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 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 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 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 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 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 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 51 1 0 0 0 27 52 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 M END > ZINC00896494 > 2_R_13_9_3_1 > 5_S_26_7_4_6 > 7_R_9_5_17_8 > 9_R_2_7_11_10 > 13_R_16_2_14_12 > 21_R_30_23_20_22 > 23_S_21_28_25_24 > 26_R_19_5_25_27 > 63.8316 > 0.000117893 > 1 > 2_R_13_9_3_1 > 5_S_26_7_4_6 > 7_R_9_5_17_8 > 9_R_2_7_11_10 > 13_R_16_2_14_12 > 21_R_30_23_20_22 > 23_S_21_28_25_24 > 26_R_19_5_25_27 > 2_R_13_9_3_1 > 5_S_26_7_4_6 > 7_R_9_5_17_8 > 9_R_2_7_11_10 > 13_R_16_2_14_12 > 21_R_30_23_20_22 > 23_S_21_28_25_24 > 26_R_19_5_25_27 > ZINC00896494-147 $$$$ ZINC00898035 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.6477 2.2103 -3.4589 C 0 0 0 0 0 0 4.1838 2.6329 -3.6575 C 0 0 0 0 0 0 4.0739 3.8163 -4.6314 C 0 0 0 0 0 0 3.3126 1.4635 -4.1097 C 0 0 0 0 0 0 2.3309 0.7943 -3.4745 C 0 0 0 0 0 0 1.7883 0.8216 -2.0430 C 0 0 2 0 0 0 0.7231 0.7412 -2.2528 H 0 0 0 0 0 0 1.9107 2.1338 -1.2321 C 0 0 0 0 0 0 1.0726 2.1956 0.0693 C 0 0 1 0 0 0 0.7070 3.2182 0.1792 H 0 0 0 0 0 0 -0.1241 1.2452 0.1235 C 0 0 0 0 0 0 -0.0156 -0.1038 0.0693 C 0 0 0 0 0 0 1.2481 -0.8390 -0.1271 C 0 0 0 0 0 0 1.5226 -1.7919 0.6023 O 0 0 0 0 0 0 2.2312 -0.4788 -1.2793 C 0 0 1 0 0 0 2.3511 -1.6889 -2.2726 C 0 0 0 0 0 0 1.4544 -1.5819 -3.5205 C 0 0 0 0 0 0 1.7282 -0.2964 -4.3448 C 0 0 2 0 0 0 2.8015 -0.4660 -5.4401 C 0 0 0 0 0 0 3.5538 0.8756 -5.4818 C 0 0 0 0 0 0 0.4175 0.1963 -4.9933 C 0 0 0 0 0 0 3.6410 -0.3003 -0.6601 C 0 0 0 0 0 0 -1.4683 1.9525 0.2791 C 0 0 0 0 0 0 -2.5652 1.0563 0.2919 O 0 0 0 0 0 0 1.9082 1.9803 1.1880 O 0 0 0 0 0 0 6.1182 1.9148 -4.3965 H 0 0 0 0 0 0 6.2365 3.0281 -3.0427 H 0 0 0 0 0 0 5.7266 1.3700 -2.7696 H 0 0 0 0 0 0 3.8323 3.0048 -2.7059 H 0 0 0 0 0 0 4.6262 4.6805 -4.2613 H 0 0 0 0 0 0 4.4735 3.5690 -5.6153 H 0 0 0 0 0 0 3.0351 4.1221 -4.7607 H 0 0 0 0 0 0 2.9475 2.3382 -0.9722 H 0 0 0 0 0 0 1.5919 2.9530 -1.8780 H 0 0 0 0 0 0 -0.8961 -0.7215 0.1537 H 0 0 0 0 0 0 3.3802 -1.7823 -2.6227 H 0 0 0 0 0 0 2.1480 -2.6346 -1.7670 H 0 0 0 0 0 0 1.5698 -2.4660 -4.1487 H 0 0 0 0 0 0 0.4170 -1.5983 -3.1831 H 0 0 0 0 0 0 3.5037 -1.2483 -5.1473 H 0 0 0 0 0 0 2.3943 -0.7505 -6.4111 H 0 0 0 0 0 0 3.1416 1.5412 -6.2406 H 0 0 0 0 0 0 4.6127 0.7257 -5.6900 H 0 0 0 0 0 0 -0.3526 0.4100 -4.2521 H 0 0 0 0 0 0 0.5755 1.1099 -5.5678 H 0 0 0 0 0 0 0.0118 -0.5520 -5.6748 H 0 0 0 0 0 0 4.0238 -1.2428 -0.2658 H 0 0 0 0 0 0 4.3568 0.0557 -1.3991 H 0 0 0 0 0 0 3.6515 0.4059 0.1683 H 0 0 0 0 0 0 -1.4643 2.5270 1.2067 H 0 0 0 0 0 0 -1.5974 2.6585 -0.5429 H 0 0 0 0 0 0 -3.3659 1.5438 0.4243 H 0 0 0 0 0 0 1.3850 1.6822 1.9187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 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 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 2 0 0 0 11 23 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 22 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 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 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 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 47 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 52 1 0 0 0 25 53 1 0 0 0 M END > ZINC00898035 > 6_S_15_5_8_7 > 9_S_25_11_8_10 > 15_S_13_6_16_22 > 18_S_5_17_19_21 > 50.6105 > 6.76072e-05 > 1 > 6_S_15_5_8_7 > 9_S_25_11_8_10 > 15_S_13_6_16_22 > 18_S_5_17_19_21 > 6_S_15_5_8_7 > 9_S_25_11_8_10 > 15_S_13_6_16_22 > 18_S_5_17_19_21 > ZINC00898035-148 $$$$ ZINC00900253 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.0324 0.7008 0.8569 C 0 0 0 0 0 0 -1.1370 1.4387 2.2044 C 0 0 0 0 0 0 -2.4967 1.1546 2.8614 C 0 0 0 0 0 0 -0.9127 2.9638 2.0660 C 0 0 0 0 0 0 0.5300 3.4130 1.7657 C 0 0 0 0 0 0 1.4272 2.5685 1.7681 O 0 0 0 0 0 0 0.8044 4.8445 1.5045 C 0 0 0 0 0 0 1.9888 5.4242 1.2026 C 0 0 0 0 0 0 1.8104 6.8787 0.8726 C 0 0 2 0 0 0 2.7225 8.0339 1.1756 C 0 0 0 0 0 0 3.9504 7.9973 1.1789 O 0 0 0 0 0 0 1.8181 9.2628 1.3640 C 0 0 0 0 0 0 0.3388 8.6936 1.4595 C 0 0 1 0 0 0 -0.1573 8.7927 0.4920 H 0 0 0 0 0 0 0.6275 7.2181 1.7845 C 0 0 1 0 0 0 -0.2041 5.9408 1.5738 C 0 0 0 0 0 0 -1.4330 5.8826 1.6333 O 0 0 0 0 0 0 0.8269 7.3248 3.3343 C 0 0 0 0 0 0 -0.3251 8.2428 3.7875 C 0 0 2 0 0 0 -1.2007 7.5911 3.8250 H 0 0 0 0 0 0 -0.5331 9.2615 2.6211 C 0 0 0 0 0 0 -0.1561 10.7219 2.9722 C 0 0 0 0 0 0 -2.0120 9.2691 2.1791 C 0 0 0 0 0 0 -0.2194 8.8209 5.2038 C 0 0 0 0 0 0 0.9305 8.9503 5.8912 C 0 0 0 0 0 0 -1.5402 9.2309 5.8308 C 0 0 0 0 0 0 1.5318 6.9516 -0.5212 O 0 0 0 0 0 0 3.2286 4.9182 1.0798 O 0 0 0 0 0 0 -1.1901 -0.3707 0.9833 H 0 0 0 0 0 0 -0.0490 0.8264 0.4029 H 0 0 0 0 0 0 -1.7746 1.0632 0.1450 H 0 0 0 0 0 0 -0.3698 1.0348 2.8679 H 0 0 0 0 0 0 -2.6513 0.0841 3.0010 H 0 0 0 0 0 0 -2.5668 1.6236 3.8435 H 0 0 0 0 0 0 -3.3196 1.5325 2.2535 H 0 0 0 0 0 0 -1.5701 3.3532 1.2884 H 0 0 0 0 0 0 -1.2089 3.4549 2.9930 H 0 0 0 0 0 0 2.1475 9.7601 2.2729 H 0 0 0 0 0 0 1.9298 9.9563 0.5312 H 0 0 0 0 0 0 1.7931 7.7500 3.5932 H 0 0 0 0 0 0 0.7824 6.3696 3.8622 H 0 0 0 0 0 0 -0.1121 11.3440 2.0776 H 0 0 0 0 0 0 -0.8911 11.1787 3.6343 H 0 0 0 0 0 0 0.8035 10.8011 3.4815 H 0 0 0 0 0 0 -2.3497 8.2850 1.8555 H 0 0 0 0 0 0 -2.6720 9.5837 2.9872 H 0 0 0 0 0 0 -2.1737 9.9519 1.3443 H 0 0 0 0 0 0 0.9290 9.3549 6.8929 H 0 0 0 0 0 0 1.8914 8.6686 5.4929 H 0 0 0 0 0 0 -2.0347 10.0007 5.2408 H 0 0 0 0 0 0 -2.2098 8.3730 5.8963 H 0 0 0 0 0 0 -1.4027 9.6235 6.8387 H 0 0 0 0 0 0 2.3486 6.8497 -0.9908 H 0 0 0 0 0 0 3.8309 5.6337 0.9230 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 6 2 0 0 0 5 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 27 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 21 1 0 0 0 13 15 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 40 1 0 0 0 18 41 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 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 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 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00900253 > 9_S_27_10_8_15 > 13_R_15_21_12_14 > 15_R_16_9_13_18 > 19_S_21_24_18_20 > 114.062 > 9.70175e-05 > 1 > 9_S_27_10_8_15 > 13_R_15_21_12_14 > 15_R_16_9_13_18 > 19_S_21_24_18_20 > 9_S_27_10_8_15 > 13_R_15_21_12_14 > 15_R_16_9_13_18 > 19_S_21_24_18_20 > ZINC00900253-149 $$$$ ZINC00900253 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.5689 2.5203 0.5326 C 0 0 0 0 0 0 -1.1391 1.6927 1.7558 C 0 0 0 0 0 0 -2.3200 0.8650 2.2843 C 0 0 0 0 0 0 -0.5380 2.5641 2.8787 C 0 0 0 0 0 0 0.7558 3.2613 2.4735 C 0 0 0 0 0 0 1.7706 2.3801 2.5449 O 0 0 0 0 0 0 0.9226 4.5602 2.1260 C 0 0 0 0 0 0 2.2079 5.1964 1.7539 C 0 0 0 0 0 0 1.8468 6.5326 1.1206 C 0 0 2 0 0 0 2.6793 7.7870 1.1470 C 0 0 0 0 0 0 3.9019 7.8694 1.0685 O 0 0 0 0 0 0 1.6882 8.9615 1.1375 C 0 0 0 0 0 0 0.2607 8.3266 1.4004 C 0 0 1 0 0 0 -0.2660 8.2036 0.4518 H 0 0 0 0 0 0 0.6601 6.9627 1.9892 C 0 0 1 0 0 0 -0.1059 5.6348 2.0304 C 0 0 0 0 0 0 -1.3316 5.5435 2.0960 O 0 0 0 0 0 0 0.8755 7.3722 3.4851 C 0 0 0 0 0 0 -0.3289 8.2836 3.7913 C 0 0 2 0 0 0 -1.1595 7.5972 3.9702 H 0 0 0 0 0 0 -0.6194 9.0545 2.4638 C 0 0 0 0 0 0 -0.3205 10.5727 2.5307 C 0 0 0 0 0 0 -2.1054 8.9049 2.0733 C 0 0 0 0 0 0 -0.2410 9.1183 5.0748 C 0 0 0 0 0 0 0.9076 9.4389 5.6988 C 0 0 0 0 0 0 -1.5761 9.5597 5.6478 C 0 0 0 0 0 0 1.5437 6.2906 -0.2544 O 0 0 0 0 0 0 3.3333 4.6939 1.7822 O 0 0 0 0 0 0 -1.9946 1.8835 -0.2433 H 0 0 0 0 0 0 -0.7262 3.0486 0.0869 H 0 0 0 0 0 0 -2.3217 3.2628 0.8005 H 0 0 0 0 0 0 -0.3717 0.9889 1.4286 H 0 0 0 0 0 0 -2.7224 0.2117 1.5095 H 0 0 0 0 0 0 -2.0162 0.2317 3.1185 H 0 0 0 0 0 0 -3.1305 1.5066 2.6319 H 0 0 0 0 0 0 -1.2743 3.2874 3.2287 H 0 0 0 0 0 0 -0.3251 1.9375 3.7469 H 0 0 0 0 0 0 2.0073 9.6452 1.9201 H 0 0 0 0 0 0 1.7249 9.4889 0.1848 H 0 0 0 0 0 0 1.8146 7.9018 3.6265 H 0 0 0 0 0 0 0.9033 6.5329 4.1837 H 0 0 0 0 0 0 -0.3281 11.0211 1.5366 H 0 0 0 0 0 0 -1.0686 11.1042 3.1181 H 0 0 0 0 0 0 0.6414 10.7956 2.9908 H 0 0 0 0 0 0 -2.3970 7.8626 1.9488 H 0 0 0 0 0 0 -2.7652 9.3321 2.8282 H 0 0 0 0 0 0 -2.3214 9.4105 1.1315 H 0 0 0 0 0 0 0.8940 10.0208 6.6090 H 0 0 0 0 0 0 1.8791 9.1451 5.3362 H 0 0 0 0 0 0 -2.1215 10.1838 4.9419 H 0 0 0 0 0 0 -2.1939 8.6916 5.8791 H 0 0 0 0 0 0 -1.4499 10.1326 6.5669 H 0 0 0 0 0 0 2.3696 6.1087 -0.6862 H 0 0 0 0 0 0 2.5735 2.8275 2.3021 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 7 2 0 0 0 5 6 1 0 0 0 6 54 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 27 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 21 1 0 0 0 13 15 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 40 1 0 0 0 18 41 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 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 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 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC00900253 > 9_R_27_8_10_15 > 13_R_15_21_12_14 > 15_R_16_9_13_18 > 19_S_21_24_18_20 > 115.744 > 8.39641e-05 > 1 > 9_R_27_8_10_15 > 13_R_15_21_12_14 > 15_R_16_9_13_18 > 19_S_21_24_18_20 > 9_R_27_8_10_15 > 13_R_15_21_12_14 > 15_R_16_9_13_18 > 19_S_21_24_18_20 > ZINC00900253-150 $$$$ ZINC00912053 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.4316 6.1733 0.2481 C 0 0 0 0 0 0 -2.9601 6.5458 0.2494 C 0 0 0 0 0 0 -2.5781 7.9008 0.3331 C 0 0 0 0 0 0 -1.2179 8.2749 0.3320 C 0 0 0 0 0 0 -0.2299 7.2652 0.2550 C 0 0 0 0 0 0 -0.6133 5.9148 0.1724 C 0 0 0 0 0 0 -1.9839 5.5239 0.1659 C 0 0 0 0 0 0 -2.2218 4.1520 0.0794 N 0 0 0 0 0 0 -1.0573 3.4984 0.0213 C 0 0 0 0 0 0 0.4132 4.4873 0.0666 S 0 0 0 0 0 0 -1.1282 2.0905 -0.0707 N 0 0 0 0 0 0 -0.1213 1.2058 -0.1306 C 0 0 0 0 0 0 1.0711 1.4956 -0.1101 O 0 0 0 0 0 0 -0.5282 -0.2588 -0.2287 C 0 0 0 0 0 0 -0.9281 9.6654 0.4298 N 0 0 0 0 0 0 0.2387 10.3167 0.2740 C 0 0 0 0 0 0 1.3071 9.7762 -0.0032 O 0 0 0 0 0 0 0.1875 11.8413 0.4543 C 0 0 0 0 0 0 0.5983 12.5637 -0.8469 C 0 0 0 0 0 0 0.5750 14.0925 -0.6751 C 0 0 0 0 0 0 1.4683 14.5329 0.4956 C 0 0 0 0 0 0 1.0749 13.8166 1.7973 C 0 0 0 0 0 0 1.0968 12.2886 1.6190 C 0 0 0 0 0 0 -4.6541 5.5206 1.0930 H 0 0 0 0 0 0 -5.0749 7.0506 0.3158 H 0 0 0 0 0 0 -4.6816 5.6367 -0.6679 H 0 0 0 0 0 0 -3.3450 8.6592 0.3948 H 0 0 0 0 0 0 0.8262 7.4913 0.2599 H 0 0 0 0 0 0 -2.0621 1.7170 -0.0927 H 0 0 0 0 0 0 -1.1140 -0.5537 0.6418 H 0 0 0 0 0 0 -1.1175 -0.4341 -1.1287 H 0 0 0 0 0 0 0.3561 -0.8954 -0.2735 H 0 0 0 0 0 0 -1.7156 10.2642 0.6189 H 0 0 0 0 0 0 -0.8365 12.1309 0.6940 H 0 0 0 0 0 0 1.6002 12.2485 -1.1450 H 0 0 0 0 0 0 -0.0653 12.2743 -1.6629 H 0 0 0 0 0 0 -0.4483 14.4286 -0.5031 H 0 0 0 0 0 0 0.9065 14.5742 -1.5959 H 0 0 0 0 0 0 1.4030 15.6134 0.6293 H 0 0 0 0 0 0 2.5113 14.3150 0.2604 H 0 0 0 0 0 0 0.0794 14.1373 2.1069 H 0 0 0 0 0 0 1.7548 14.1061 2.5997 H 0 0 0 0 0 0 0.7853 11.8048 2.5458 H 0 0 0 0 0 0 2.1220 11.9606 1.4356 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 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 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 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 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 M END > ZINC00912053 > -5.92488 > 8.03264e-05 > 1 > ZINC00912053-151 $$$$ ZINC00912972 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.2413 -0.9620 1.0237 C 0 0 0 0 0 0 -1.1536 -1.1117 -0.0655 C 0 0 2 0 0 0 -0.5551 -1.9777 0.2241 H 0 0 0 0 0 0 -0.1999 0.0994 -0.1108 C 0 0 2 0 0 0 0.3038 0.1656 0.8558 H 0 0 0 0 0 0 -0.8864 1.4736 -0.4052 C 0 0 2 0 0 0 -1.8144 1.2737 -0.9423 H 0 0 0 0 0 0 -0.0907 2.3354 -1.3016 N 0 0 0 0 0 0 1.2499 2.2292 -1.4565 C 0 0 0 0 0 0 1.9584 3.1831 -1.7801 O 0 0 0 0 0 0 1.7478 0.9776 -1.3058 N 0 0 0 0 0 0 0.8961 -0.2169 -1.1376 C 0 0 2 0 0 0 1.4951 -1.0285 -0.7221 H 0 0 0 0 0 0 0.3326 -0.7460 -2.4040 N 0 0 0 0 0 0 -0.9402 -1.2101 -2.5610 C 0 0 0 0 0 0 -1.3959 -1.4688 -3.6755 O 0 0 0 0 0 0 -1.6616 -1.4189 -1.4219 N 0 0 0 0 0 0 -2.9876 -2.0552 -1.4971 C 0 0 0 0 0 0 1.2397 -0.7230 -3.5616 C 0 0 0 0 0 0 3.1998 0.7669 -1.3264 C 0 0 0 0 0 0 -0.7784 3.5384 -1.7827 C 0 0 0 0 0 0 -1.2266 2.2155 0.8885 C 0 0 0 0 0 0 -0.2026 2.6800 1.7443 C 0 0 0 0 0 0 -0.5256 3.3658 2.9290 C 0 0 0 0 0 0 -1.8723 3.5949 3.2590 C 0 0 0 0 0 0 -2.9100 3.1529 2.4167 C 0 0 0 0 0 0 -2.5761 2.4645 1.2245 C 0 0 0 0 0 0 -4.1978 3.4309 2.8268 O 0 0 0 0 0 0 -5.2681 3.0021 1.9979 C 0 0 0 0 0 0 -2.1994 4.2540 4.4032 O 0 0 0 0 0 0 -3.0141 -0.2501 0.7377 H 0 0 0 0 0 0 -2.7313 -1.9104 1.2440 H 0 0 0 0 0 0 -1.8077 -0.6145 1.9624 H 0 0 0 0 0 0 -3.2147 -2.4880 -2.4729 H 0 0 0 0 0 0 -3.0654 -2.8759 -0.7847 H 0 0 0 0 0 0 -3.7719 -1.3293 -1.2832 H 0 0 0 0 0 0 2.2693 -0.9198 -3.2663 H 0 0 0 0 0 0 0.9915 -1.4814 -4.3066 H 0 0 0 0 0 0 1.1999 0.2489 -4.0543 H 0 0 0 0 0 0 3.6167 1.1028 -2.2775 H 0 0 0 0 0 0 3.6767 1.3456 -0.5339 H 0 0 0 0 0 0 3.4860 -0.2759 -1.1931 H 0 0 0 0 0 0 -0.5239 4.3932 -1.1541 H 0 0 0 0 0 0 -0.4800 3.7739 -2.8058 H 0 0 0 0 0 0 -1.8624 3.4252 -1.7748 H 0 0 0 0 0 0 0.8368 2.5149 1.5010 H 0 0 0 0 0 0 0.2570 3.7189 3.5846 H 0 0 0 0 0 0 -3.3456 2.1195 0.5523 H 0 0 0 0 0 0 -6.2150 3.2922 2.4531 H 0 0 0 0 0 0 -5.2203 3.4677 1.0125 H 0 0 0 0 0 0 -5.2755 1.9170 1.8856 H 0 0 0 0 0 0 -3.1436 4.3232 4.4460 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 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 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 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 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 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 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 30 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00912972 > 2_R_17_4_1_3 > 4_R_12_6_2_5 > 6_S_8_22_4_7 > 12_S_11_14_4_13 > 74.4827 > 7.39709e-05 > 1 > 2_R_17_4_1_3 > 4_R_12_6_2_5 > 6_S_8_22_4_7 > 12_S_11_14_4_13 > 2_R_17_4_1_3 > 4_R_12_6_2_5 > 6_S_8_22_4_7 > 12_S_11_14_4_13 > ZINC00912972-152 $$$$ ZINC00916029 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -10.9429 -1.9834 1.4934 C 0 0 0 0 0 0 -9.7276 -2.0739 0.5639 C 0 0 0 0 0 0 -8.4854 -1.3822 1.1564 C 0 0 0 0 0 0 -7.3136 -1.4601 0.2785 N 0 0 0 0 0 0 -6.3496 -2.4734 0.4511 C 0 0 0 0 0 0 -5.0407 -2.2498 0.1656 C 0 0 0 0 0 0 -4.5396 -0.8943 -0.3250 C 0 0 1 0 0 0 -5.7114 -0.1170 -0.9180 C 0 0 0 0 0 0 -7.0004 -0.4039 -0.6004 C 0 0 0 0 0 0 -8.1809 0.3572 -1.2196 C 0 0 0 0 0 0 -7.7664 1.7135 -1.8075 C 0 0 0 0 0 0 -6.5219 1.5876 -2.6905 C 0 0 0 0 0 0 -5.3777 0.9150 -1.9351 C 0 0 0 0 0 0 -4.2258 1.2298 -2.2318 O 0 0 0 0 0 0 -3.8417 -0.1110 0.7848 C 0 0 0 0 0 0 -4.5428 0.2619 1.9529 C 0 0 0 0 0 0 -3.8903 0.9834 2.9690 C 0 0 0 0 0 0 -2.5370 1.3325 2.8184 C 0 0 0 0 0 0 -1.8183 0.9714 1.6628 C 0 0 0 0 0 0 -2.4830 0.2450 0.6443 C 0 0 0 0 0 0 -0.4955 1.3615 1.6118 O 0 0 0 0 0 0 0.2523 1.0098 0.4565 C 0 0 0 0 0 0 -1.8912 2.0300 3.7916 O 0 0 0 0 0 0 -4.0379 -3.3457 0.2297 C 0 0 0 0 0 0 -2.8381 -3.1832 0.0103 O 0 0 0 0 0 0 -4.5257 -4.7602 0.5349 C 0 0 0 0 0 0 -5.7385 -4.7354 1.4694 C 0 0 0 0 0 0 -6.8595 -3.8447 0.9154 C 0 0 0 0 0 0 -10.7425 -2.4597 2.4537 H 0 0 0 0 0 0 -11.2185 -0.9457 1.6841 H 0 0 0 0 0 0 -11.8078 -2.4797 1.0520 H 0 0 0 0 0 0 -9.9828 -1.6310 -0.3984 H 0 0 0 0 0 0 -9.5138 -3.1226 0.3598 H 0 0 0 0 0 0 -8.2436 -1.8083 2.1299 H 0 0 0 0 0 0 -8.7055 -0.3391 1.3833 H 0 0 0 0 0 0 -3.8325 -1.0837 -1.1355 H 0 0 0 0 0 0 -8.5900 -0.2670 -2.0154 H 0 0 0 0 0 0 -8.9936 0.5319 -0.5179 H 0 0 0 0 0 0 -7.5631 2.4156 -0.9969 H 0 0 0 0 0 0 -8.5896 2.1398 -2.3816 H 0 0 0 0 0 0 -6.1955 2.5702 -3.0320 H 0 0 0 0 0 0 -6.7421 0.9949 -3.5781 H 0 0 0 0 0 0 -5.5824 -0.0033 2.0745 H 0 0 0 0 0 0 -4.4238 1.2698 3.8631 H 0 0 0 0 0 0 -1.9687 -0.0512 -0.2570 H 0 0 0 0 0 0 0.3080 -0.0726 0.3321 H 0 0 0 0 0 0 1.2714 1.3823 0.5588 H 0 0 0 0 0 0 -0.1726 1.4554 -0.4442 H 0 0 0 0 0 0 -0.9986 2.1634 3.5015 H 0 0 0 0 0 0 -3.7112 -5.3302 0.9823 H 0 0 0 0 0 0 -4.7795 -5.2463 -0.4069 H 0 0 0 0 0 0 -5.4302 -4.3667 2.4494 H 0 0 0 0 0 0 -6.1089 -5.7488 1.6268 H 0 0 0 0 0 0 -7.6380 -3.7785 1.6724 H 0 0 0 0 0 0 -7.3109 -4.3346 0.0514 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 9 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 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 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 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 23 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 22 46 1 0 0 0 22 47 1 0 0 0 22 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 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 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC00916029 > 19.2143 > 9.36471e-05 > 1 > 7_ANR_6_8_15_36 > 7_ANR_6_8_15_36 > ZINC00916029-153 $$$$ ZINC00924552 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.1202 -1.8905 9.0283 C 0 0 0 0 0 0 -0.2706 -1.0656 7.8196 C 0 0 0 0 0 0 -0.4016 -1.6786 6.5569 C 0 0 0 0 0 0 -0.7582 -0.9106 5.4314 C 0 0 0 0 0 0 -0.9947 0.4765 5.5618 C 0 0 0 0 0 0 -0.8467 1.0899 6.8259 C 0 0 0 0 0 0 -0.4895 0.3209 7.9506 C 0 0 0 0 0 0 -1.3750 1.2832 4.3743 C 0 0 0 0 0 0 -0.8555 2.4425 4.2412 N 0 0 0 0 0 0 -1.1470 3.2752 3.0855 C 0 0 0 0 0 0 -0.5813 2.6707 1.7835 C 0 0 0 0 0 0 0.2823 3.2992 1.1725 O 0 0 0 0 0 0 -1.0753 1.4856 1.3421 N 0 0 0 0 0 0 -2.0898 0.8412 1.9937 C 0 0 0 0 0 0 -2.3163 0.7273 3.3542 C 0 0 0 0 0 0 -3.5366 0.0488 3.6979 C 0 0 0 0 0 0 -4.2054 -0.3884 2.5840 C 0 0 0 0 0 0 -3.3693 0.0247 1.1175 S 0 0 0 0 0 0 -5.5074 -1.1210 2.5736 C 0 0 0 0 0 0 -5.8858 -1.6395 3.9717 C 0 0 0 0 0 0 -5.5812 -0.5959 5.0632 C 0 0 0 0 0 0 -4.0918 -0.1955 5.0819 C 0 0 0 0 0 0 -0.5531 0.9120 0.0904 C 0 0 0 0 0 0 -1.0854 1.6426 -1.1547 C 0 0 0 0 0 0 -0.8320 0.8559 -2.2997 O 0 0 0 0 0 0 1.2051 -1.9105 9.1343 H 0 0 0 0 0 0 -0.3063 -1.4720 9.9404 H 0 0 0 0 0 0 -0.2347 -2.9170 8.9320 H 0 0 0 0 0 0 -0.2236 -2.7386 6.4446 H 0 0 0 0 0 0 -0.8486 -1.3929 4.4684 H 0 0 0 0 0 0 -1.0066 2.1537 6.9341 H 0 0 0 0 0 0 -0.3789 0.8028 8.9115 H 0 0 0 0 0 0 -2.2173 3.4616 2.9780 H 0 0 0 0 0 0 -0.6921 4.2553 3.2332 H 0 0 0 0 0 0 -6.2854 -0.4450 2.2167 H 0 0 0 0 0 0 -5.4711 -1.9486 1.8641 H 0 0 0 0 0 0 -6.9354 -1.9347 3.9941 H 0 0 0 0 0 0 -5.3087 -2.5403 4.1853 H 0 0 0 0 0 0 -6.1855 0.2919 4.8713 H 0 0 0 0 0 0 -5.8819 -0.9646 6.0445 H 0 0 0 0 0 0 -3.9638 0.6843 5.7138 H 0 0 0 0 0 0 -3.5301 -0.9971 5.5617 H 0 0 0 0 0 0 -0.8016 -0.1487 0.0363 H 0 0 0 0 0 0 0.5385 0.9402 0.0935 H 0 0 0 0 0 0 -2.1605 1.8104 -1.0793 H 0 0 0 0 0 0 -0.6103 2.6188 -1.2657 H 0 0 0 0 0 0 -1.0532 1.3583 -3.0700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 15 1 0 0 0 8 9 2 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 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 18 1 0 0 0 14 15 2 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 19 20 1 0 0 0 19 35 1 0 0 0 19 36 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 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 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00924552 > 44.6721 > 8.19124e-05 > 1 > ZINC00924552-154 $$$$ ZINC00928725 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.6726 -4.8158 0.5476 C 0 0 0 0 0 0 -0.5856 -4.0190 0.2437 C 0 0 0 0 0 0 -1.7729 -4.7245 -0.0156 C 0 0 0 0 0 0 -2.9713 -4.0494 -0.3052 C 0 0 0 0 0 0 -2.9999 -2.6319 -0.3090 C 0 0 0 0 0 0 -1.8040 -1.9050 -0.0319 C 0 0 0 0 0 0 -0.5823 -2.6026 0.2107 C 0 0 0 0 0 0 0.7388 -1.8589 0.4258 C 0 0 0 0 0 0 -1.8329 -0.4122 -0.0309 C 0 0 0 0 0 0 -2.1155 0.2702 -1.0166 O 0 0 0 0 0 0 -1.5659 0.2557 1.3148 C 0 0 0 0 0 0 -0.5041 1.7198 1.1418 S 0 0 0 0 0 0 -0.3517 2.1931 2.8772 C 0 0 0 0 0 0 0.4234 3.3463 2.9898 N 0 0 0 0 0 0 0.7883 3.7741 2.1565 H 0 0 0 0 0 0 0.7183 3.9414 4.1589 C 0 0 0 0 0 0 1.4054 4.9589 4.2399 O 0 0 0 0 0 0 0.1269 3.2414 5.3658 C 0 0 0 0 0 0 -0.5854 2.1794 5.2554 N 0 0 0 0 0 0 -0.8569 1.5957 3.9213 N 0 0 0 0 0 0 0.4128 3.8505 6.7206 C 0 0 0 0 0 0 -4.3082 -1.8936 -0.6057 C 0 0 0 0 0 0 -4.2069 -4.8816 -0.6061 C 0 0 0 0 0 0 1.3652 -4.7688 -0.2929 H 0 0 0 0 0 0 1.1712 -4.4307 1.4373 H 0 0 0 0 0 0 0.4435 -5.8658 0.7317 H 0 0 0 0 0 0 -1.7614 -5.8049 -0.0025 H 0 0 0 0 0 0 0.8919 -1.6530 1.4854 H 0 0 0 0 0 0 1.5916 -2.4357 0.0707 H 0 0 0 0 0 0 0.7845 -0.9181 -0.1220 H 0 0 0 0 0 0 -1.1058 -0.4546 2.0011 H 0 0 0 0 0 0 -2.5182 0.5531 1.7527 H 0 0 0 0 0 0 0.0293 4.8699 6.7615 H 0 0 0 0 0 0 -0.0584 3.2698 7.5136 H 0 0 0 0 0 0 1.4874 3.8766 6.9005 H 0 0 0 0 0 0 -4.2513 -1.4153 -1.5844 H 0 0 0 0 0 0 -5.1863 -2.5353 -0.6081 H 0 0 0 0 0 0 -4.5008 -1.1222 0.1399 H 0 0 0 0 0 0 -4.6283 -4.6069 -1.5735 H 0 0 0 0 0 0 -3.9739 -5.9460 -0.6421 H 0 0 0 0 0 0 -4.9639 -4.7349 0.1646 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 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 21 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00928725 > 24.2592 > 0.000123252 > 1 > ZINC00928725-155 $$$$ ZINC00928725 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.7055 -4.8281 0.4762 C 0 0 0 0 0 0 -0.5575 -4.0177 0.2352 C 0 0 0 0 0 0 -1.7655 -4.7104 0.0464 C 0 0 0 0 0 0 -2.9697 -4.0229 -0.1839 C 0 0 0 0 0 0 -2.9816 -2.6051 -0.1982 C 0 0 0 0 0 0 -1.7640 -1.8907 0.0079 C 0 0 0 0 0 0 -0.5397 -2.6015 0.1904 C 0 0 0 0 0 0 0.7963 -1.8660 0.3259 C 0 0 0 0 0 0 -1.7748 -0.3967 -0.0016 C 0 0 0 0 0 0 -2.1078 0.2822 -0.9737 O 0 0 0 0 0 0 -1.4353 0.2781 1.3217 C 0 0 0 0 0 0 -0.1951 1.5924 1.1103 S 0 0 0 0 0 0 -0.1170 2.2533 2.7554 C 0 0 0 0 0 0 0.6709 3.3167 2.9072 N 0 0 0 0 0 0 1.4974 5.1921 5.2794 H 0 0 0 0 0 0 0.7342 3.8101 4.1556 C 0 0 0 0 0 0 1.5207 4.9013 4.3834 O 0 0 0 0 0 0 -0.0006 3.2031 5.2003 C 0 0 0 0 0 0 -0.7752 2.1189 4.9579 N 0 0 0 0 0 0 -0.8320 1.6343 3.7088 N 0 0 0 0 0 0 0.0335 3.7167 6.6250 C 0 0 0 0 0 0 -4.2947 -1.8527 -0.4306 C 0 0 0 0 0 0 -4.2296 -4.8417 -0.4116 C 0 0 0 0 0 0 1.3565 -4.7865 -0.3972 H 0 0 0 0 0 0 1.2505 -4.4489 1.3409 H 0 0 0 0 0 0 0.4752 -5.8760 0.6700 H 0 0 0 0 0 0 -1.7661 -5.7906 0.0672 H 0 0 0 0 0 0 0.9730 -1.5832 1.3637 H 0 0 0 0 0 0 1.6386 -2.4718 -0.0038 H 0 0 0 0 0 0 0.8341 -0.9676 -0.2903 H 0 0 0 0 0 0 -1.0753 -0.4596 2.0384 H 0 0 0 0 0 0 -2.3493 0.7084 1.7298 H 0 0 0 0 0 0 -0.3311 4.7431 6.6665 H 0 0 0 0 0 0 -0.5953 3.1088 7.2770 H 0 0 0 0 0 0 1.0511 3.6864 7.0144 H 0 0 0 0 0 0 -4.2840 -1.3826 -1.4148 H 0 0 0 0 0 0 -5.1796 -2.4830 -0.3806 H 0 0 0 0 0 0 -4.4369 -1.0729 0.3176 H 0 0 0 0 0 0 -4.6984 -4.5689 -1.3574 H 0 0 0 0 0 0 -4.0117 -5.9092 -0.4512 H 0 0 0 0 0 0 -4.9425 -4.6794 0.3970 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 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 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00928725 > -2.48332 > 7.01732e-05 > 1 > ZINC00928725-156 $$$$ ZINC00942148 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.9923 3.7017 -0.0477 C 0 0 0 0 0 0 1.1791 2.1780 -0.0124 C 0 0 2 0 0 0 1.5830 1.8728 -0.9796 H 0 0 0 0 0 0 -0.1609 1.4514 0.1965 C 0 0 0 0 0 0 0.0248 -0.0741 0.2249 C 0 0 0 0 0 0 1.0328 -0.5149 1.3120 C 0 0 2 0 0 0 0.6332 -0.1818 2.2715 H 0 0 0 0 0 0 2.3775 0.2289 1.1111 C 0 0 1 0 0 0 2.8027 -0.0825 0.1562 H 0 0 0 0 0 0 2.1830 1.7566 1.0747 C 0 0 0 0 0 0 3.2528 -0.0725 2.1912 O 0 0 0 0 0 0 4.5321 -0.4217 1.9611 C 0 0 0 0 0 0 5.0613 -0.4969 0.8519 O 0 0 0 0 0 0 5.2877 -0.7204 3.2623 C 0 0 2 0 0 0 4.6716 -1.4469 3.7911 H 0 0 0 0 0 0 5.4293 0.5485 4.1212 C 0 0 0 0 0 0 6.9206 -1.4668 2.9309 S 0 0 0 0 0 0 7.1248 -2.5148 4.3792 C 0 0 0 0 0 0 8.4007 -3.3050 4.4361 C 0 0 0 0 0 0 9.2636 -3.2527 3.5605 O 0 0 0 0 0 0 8.5451 -4.0881 5.5270 N 0 0 0 0 0 0 9.3892 -4.6293 5.5922 H 0 0 0 0 0 0 7.6575 -4.2072 6.5356 C 0 0 0 0 0 0 7.8469 -4.9358 7.5002 O 0 0 0 0 0 0 6.5385 -3.4571 6.3994 N 0 0 0 0 0 0 5.8366 -3.5053 7.1255 H 0 0 0 0 0 0 6.2581 -2.6138 5.3392 N 0 0 0 0 0 0 1.1965 -2.0597 1.4060 C 0 0 0 0 0 0 -0.0935 -2.7602 1.8672 C 0 0 0 0 0 0 1.7412 -2.7155 0.1233 C 0 0 0 0 0 0 0.5894 4.0767 0.8938 H 0 0 0 0 0 0 1.9397 4.2104 -0.2296 H 0 0 0 0 0 0 0.3063 3.9957 -0.8428 H 0 0 0 0 0 0 -0.8573 1.7174 -0.6000 H 0 0 0 0 0 0 -0.6226 1.7806 1.1288 H 0 0 0 0 0 0 -0.9456 -0.5410 0.3902 H 0 0 0 0 0 0 0.3629 -0.4058 -0.7570 H 0 0 0 0 0 0 1.8386 2.1049 2.0494 H 0 0 0 0 0 0 3.1447 2.2395 0.8960 H 0 0 0 0 0 0 4.4582 0.9935 4.3405 H 0 0 0 0 0 0 5.9067 0.3245 5.0748 H 0 0 0 0 0 0 6.0344 1.3008 3.6140 H 0 0 0 0 0 0 1.9296 -2.2557 2.1895 H 0 0 0 0 0 0 -0.8772 -2.7123 1.1112 H 0 0 0 0 0 0 0.0893 -3.8150 2.0751 H 0 0 0 0 0 0 -0.4829 -2.3128 2.7822 H 0 0 0 0 0 0 2.6976 -2.2875 -0.1776 H 0 0 0 0 0 0 1.9076 -3.7825 0.2748 H 0 0 0 0 0 0 1.0499 -2.6137 -0.7130 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 2 4 1 0 0 0 4 5 1 0 0 0 4 34 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 8 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 38 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 15 1 0 0 0 14 16 1 0 0 0 14 17 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 18 27 2 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 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 43 1 0 0 0 29 44 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 > ZINC00942148 > 2_R_10_4_1_3 > 6_S_8_28_5_7 > 8_R_11_6_10_9 > 14_S_17_12_16_15 > 5.20434 > 0.000106437 > 1 > 2_R_10_4_1_3 > 6_S_8_28_5_7 > 8_R_11_6_10_9 > 14_S_17_12_16_15 > 2_R_10_4_1_3 > 6_S_8_28_5_7 > 8_R_11_6_10_9 > 14_S_17_12_16_15 > ZINC00942148-157 $$$$ ZINC00978558 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.5878 5.5975 6.1744 C 0 0 0 0 0 0 -0.1912 5.8435 5.0144 O 0 0 0 0 0 0 0.1796 5.2378 3.8310 C 0 0 0 0 0 0 1.2929 4.3690 3.7115 C 0 0 0 0 0 0 1.6151 3.7840 2.4741 C 0 0 0 0 0 0 0.8301 4.0546 1.3357 C 0 0 0 0 0 0 -0.2769 4.9189 1.4493 C 0 0 0 0 0 0 -0.6097 5.5163 2.6910 C 0 0 0 0 0 0 -1.6797 6.3705 2.8632 O 0 0 0 0 0 0 -2.4545 6.7172 1.7255 C 0 0 0 0 0 0 1.1736 3.4177 -0.0113 C 0 0 1 0 0 0 0.4244 3.7085 -0.7504 H 0 0 0 0 0 0 2.5138 3.9141 -0.5346 C 0 0 0 0 0 0 3.5918 3.1074 -0.6157 C 0 0 0 0 0 0 4.9716 3.5414 -1.0768 C 0 0 0 0 0 0 5.1436 5.0624 -0.9476 C 0 0 0 0 0 0 3.9494 5.8175 -1.5558 C 0 0 0 0 0 0 2.6078 5.3197 -1.0057 C 0 0 0 0 0 0 1.6519 6.0935 -1.0254 O 0 0 0 0 0 0 3.5420 1.7821 -0.2623 O 0 0 0 0 0 0 2.3303 1.1735 -0.0328 C 0 0 0 0 0 0 1.1715 1.8875 0.0704 C 0 0 0 0 0 0 -0.1895 1.2886 0.2648 C 0 0 0 0 0 0 -1.2359 1.8927 0.0190 O 0 0 0 0 0 0 -0.1775 0.0207 0.7313 O 0 0 0 0 0 0 -1.4097 -0.6328 0.9855 C 0 0 0 0 0 0 2.4862 -0.1977 0.0399 N 0 0 0 0 0 0 0.5813 4.5402 6.4420 H 0 0 0 0 0 0 1.6171 5.9332 6.0420 H 0 0 0 0 0 0 0.1663 6.1517 7.0129 H 0 0 0 0 0 0 1.9183 4.1340 4.5578 H 0 0 0 0 0 0 2.4677 3.1238 2.4031 H 0 0 0 0 0 0 -0.8605 5.1131 0.5628 H 0 0 0 0 0 0 -1.8468 7.2063 0.9628 H 0 0 0 0 0 0 -2.9429 5.8422 1.2947 H 0 0 0 0 0 0 -3.2354 7.4168 2.0228 H 0 0 0 0 0 0 5.7340 3.0204 -0.4960 H 0 0 0 0 0 0 5.0969 3.2327 -2.1154 H 0 0 0 0 0 0 5.2379 5.3302 0.1063 H 0 0 0 0 0 0 6.0707 5.3770 -1.4275 H 0 0 0 0 0 0 4.0374 6.8864 -1.3597 H 0 0 0 0 0 0 3.9368 5.6931 -2.6385 H 0 0 0 0 0 0 -1.9905 -0.0886 1.7315 H 0 0 0 0 0 0 -2.0030 -0.7118 0.0735 H 0 0 0 0 0 0 -1.2280 -1.6390 1.3627 H 0 0 0 0 0 0 1.7162 -0.7778 0.3503 H 0 0 0 0 0 0 3.4037 -0.6175 0.0787 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 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 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 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 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 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 M END > ZINC00978558 > 11_S_22_13_6_12 > 38.0109 > 9.81922e-05 > 1 > 11_S_22_13_6_12 > 11_S_22_13_6_12 > ZINC00978558-158 $$$$ ZINC00978559 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.6969 -3.3845 -0.0622 C 0 0 0 0 0 0 6.7196 -3.8029 0.8776 O 0 0 0 0 0 0 5.8236 -2.8687 1.3560 C 0 0 0 0 0 0 5.8187 -1.5099 0.9534 C 0 0 0 0 0 0 4.8764 -0.6096 1.4813 C 0 0 0 0 0 0 3.9280 -1.0485 2.4265 C 0 0 0 0 0 0 3.9257 -2.4002 2.8252 C 0 0 0 0 0 0 4.8653 -3.3182 2.2937 C 0 0 0 0 0 0 4.9073 -4.6520 2.6445 O 0 0 0 0 0 0 3.8655 -5.1661 3.4602 C 0 0 0 0 0 0 2.9058 -0.0733 3.0140 C 0 0 2 0 0 0 2.3971 -0.5474 3.8553 H 0 0 0 0 0 0 1.8213 0.2666 2.0008 C 0 0 0 0 0 0 1.6797 1.5063 1.4866 C 0 0 0 0 0 0 0.6221 1.9208 0.4767 C 0 0 0 0 0 0 -0.5686 0.9484 0.4680 C 0 0 0 0 0 0 -0.1006 -0.5163 0.4613 C 0 0 0 0 0 0 0.8579 -0.7968 1.6215 C 0 0 0 0 0 0 0.7784 -1.8806 2.1989 O 0 0 0 0 0 0 2.4716 2.5561 1.8798 O 0 0 0 0 0 0 3.3262 2.4164 2.9475 C 0 0 0 0 0 0 3.5596 1.2124 3.5416 C 0 0 0 0 0 0 4.4653 1.0750 4.7308 C 0 0 0 0 0 0 5.2123 1.9672 5.1459 O 0 0 0 0 0 0 4.3930 -0.1382 5.3118 O 0 0 0 0 0 0 5.2394 -0.4414 6.4064 C 0 0 0 0 0 0 3.8694 3.6351 3.3064 N 0 0 0 0 0 0 8.3220 -4.2356 -0.3320 H 0 0 0 0 0 0 7.2357 -3.0115 -0.9776 H 0 0 0 0 0 0 8.3490 -2.6164 0.3557 H 0 0 0 0 0 0 6.5305 -1.1311 0.2371 H 0 0 0 0 0 0 4.8893 0.4222 1.1597 H 0 0 0 0 0 0 3.1835 -2.7155 3.5421 H 0 0 0 0 0 0 4.0009 -6.2409 3.5801 H 0 0 0 0 0 0 3.8824 -4.7193 4.4550 H 0 0 0 0 0 0 2.8861 -5.0058 3.0069 H 0 0 0 0 0 0 1.0910 1.9475 -0.5077 H 0 0 0 0 0 0 0.2840 2.9353 0.6928 H 0 0 0 0 0 0 -1.2059 1.1444 -0.3946 H 0 0 0 0 0 0 -1.1866 1.1227 1.3506 H 0 0 0 0 0 0 -0.9550 -1.1898 0.5319 H 0 0 0 0 0 0 0.4139 -0.7478 -0.4713 H 0 0 0 0 0 0 5.0571 -1.4611 6.7451 H 0 0 0 0 0 0 6.2885 -0.3603 6.1188 H 0 0 0 0 0 0 5.0532 0.2352 7.2414 H 0 0 0 0 0 0 3.7299 4.4701 2.7567 H 0 0 0 0 0 0 4.5866 3.6781 4.0243 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 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 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 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 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 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 M END > ZINC00978559 > 11_R_22_13_6_12 > 37.0605 > 5.11371e-05 > 1 > 11_R_22_13_6_12 > 11_R_22_13_6_12 > ZINC00978559-159 $$$$ ZINC00978788 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.2904 3.8253 10.7522 C 0 0 0 0 0 0 -4.0480 4.0958 9.4496 C 0 0 0 0 0 0 -3.6323 3.1613 8.4684 O 0 0 0 0 0 0 -4.1915 3.1897 7.2482 C 0 0 0 0 0 0 -5.0649 3.9899 6.9099 O 0 0 0 0 0 0 -3.6089 2.1715 6.3317 C 0 0 0 0 0 0 -3.6684 0.8049 6.7212 C 0 0 0 0 0 0 -3.1513 -0.1986 5.9909 N 0 0 0 0 0 0 -2.5416 0.0884 4.8300 C 0 0 0 0 0 0 -2.4280 1.4052 4.3286 C 0 0 0 0 0 0 -2.9825 2.4887 5.0776 C 0 0 0 0 0 0 -2.8496 3.8101 4.5275 C 0 0 0 0 0 0 -2.1767 4.0377 3.3084 C 0 0 0 0 0 0 -1.6295 2.9618 2.5826 C 0 0 0 0 0 0 -1.7726 1.6762 3.1079 C 0 0 0 0 0 0 -1.1564 0.8268 2.2051 O 0 0 0 0 0 0 -0.6621 1.6041 1.1694 C 0 0 0 0 0 0 -0.9247 2.9497 1.3445 C 0 0 0 0 0 0 -0.5787 4.1150 0.4862 C 0 0 0 0 0 0 -0.8793 5.2712 0.7730 O 0 0 0 0 0 0 0.1836 3.8519 -0.8057 C 0 0 0 0 0 0 0.0352 0.8117 0.1110 C 0 0 0 0 0 0 -3.3626 4.9315 5.1093 O 0 0 0 0 0 0 -1.9896 -1.1276 4.1081 C 0 0 0 0 0 0 -4.3500 0.3190 7.9939 C 0 0 0 0 0 0 -3.5883 4.5310 11.5277 H 0 0 0 0 0 0 -3.4897 2.8187 11.1203 H 0 0 0 0 0 0 -2.2144 3.9233 10.6061 H 0 0 0 0 0 0 -3.8495 5.1104 9.1008 H 0 0 0 0 0 0 -5.1230 4.0086 9.6144 H 0 0 0 0 0 0 -2.0969 5.0479 2.9347 H 0 0 0 0 0 0 -0.3934 3.2020 -1.4620 H 0 0 0 0 0 0 0.3647 4.7911 -1.3282 H 0 0 0 0 0 0 1.1458 3.3891 -0.5919 H 0 0 0 0 0 0 0.0289 -0.2520 0.3513 H 0 0 0 0 0 0 1.0762 1.1191 0.0136 H 0 0 0 0 0 0 -0.4545 0.9321 -0.8550 H 0 0 0 0 0 0 -4.0739 4.7285 5.7128 H 0 0 0 0 0 0 -0.9099 -1.0409 3.9887 H 0 0 0 0 0 0 -2.1903 -2.0449 4.6625 H 0 0 0 0 0 0 -2.4483 -1.2266 3.1246 H 0 0 0 0 0 0 -3.7435 0.5594 8.8669 H 0 0 0 0 0 0 -5.3354 0.7694 8.1118 H 0 0 0 0 0 0 -4.4888 -0.7628 7.9782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 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 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 15 1 0 0 0 10 11 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 13 31 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 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 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00978788 > -8.90538 > 0.00010418 > 1 > ZINC00978788-160 $$$$ ZINC01009624 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.6611 0.1113 1.5316 C 0 0 0 0 0 0 -6.2067 0.4349 1.1862 C 0 0 0 0 0 0 -5.3929 0.0640 2.2895 O 0 0 0 0 0 0 -4.0410 0.3308 2.2161 C 0 0 0 0 0 0 -3.3843 0.8545 1.0757 C 0 0 0 0 0 0 -1.9954 1.1105 1.0930 C 0 0 0 0 0 0 -1.2574 0.8351 2.2674 C 0 0 0 0 0 0 -1.9001 0.3053 3.4014 C 0 0 0 0 0 0 -3.2829 0.0568 3.3694 C 0 0 0 0 0 0 -3.9200 -0.4490 4.4596 O 0 0 0 0 0 0 -1.3257 1.6991 -0.1492 C 0 0 1 0 0 0 -1.9509 1.4965 -1.0205 H 0 0 0 0 0 0 -1.1387 3.2037 -0.0386 C 0 0 0 0 0 0 0.0918 3.7367 0.1431 C 0 0 0 0 0 0 0.3262 5.2480 0.3026 C 0 0 0 0 0 0 -0.9475 6.0341 0.6969 C 0 0 0 0 0 0 -2.1262 5.5887 -0.1956 C 0 0 0 0 0 0 -2.3304 4.0723 -0.2131 C 0 0 0 0 0 0 -3.4623 3.6389 -0.4276 O 0 0 0 0 0 0 -1.2704 5.8079 2.1924 C 0 0 0 0 0 0 -0.7020 7.5398 0.4830 C 0 0 0 0 0 0 1.2392 2.8916 0.1683 N 0 0 0 0 0 0 1.1695 1.5518 -0.0918 C 0 0 0 0 0 0 2.1379 0.8001 -0.1061 O 0 0 0 0 0 0 -0.0364 1.0671 -0.4156 N 0 0 0 0 0 0 2.5630 3.4817 0.4407 C 0 0 0 0 0 0 -7.9835 0.6605 2.4164 H 0 0 0 0 0 0 -8.3257 0.3796 0.7103 H 0 0 0 0 0 0 -7.7878 -0.9528 1.7317 H 0 0 0 0 0 0 -6.1073 1.5019 0.9786 H 0 0 0 0 0 0 -5.9108 -0.1168 0.2926 H 0 0 0 0 0 0 -3.9352 1.0806 0.1756 H 0 0 0 0 0 0 -0.1961 1.0273 2.3169 H 0 0 0 0 0 0 -1.3354 0.0923 4.2973 H 0 0 0 0 0 0 -4.8379 -0.5439 4.2429 H 0 0 0 0 0 0 1.0990 5.4638 1.0397 H 0 0 0 0 0 0 0.7006 5.6131 -0.6552 H 0 0 0 0 0 0 -3.0519 6.0636 0.1309 H 0 0 0 0 0 0 -1.9594 5.9070 -1.2248 H 0 0 0 0 0 0 -0.4636 6.1684 2.8321 H 0 0 0 0 0 0 -2.1764 6.3392 2.4873 H 0 0 0 0 0 0 -1.4211 4.7555 2.4357 H 0 0 0 0 0 0 -0.4728 7.7667 -0.5591 H 0 0 0 0 0 0 -1.5777 8.1294 0.7581 H 0 0 0 0 0 0 0.1342 7.8980 1.0851 H 0 0 0 0 0 0 -0.0432 0.0876 -0.6526 H 0 0 0 0 0 0 3.3978 2.7901 0.3153 H 0 0 0 0 0 0 2.7685 4.3148 -0.2315 H 0 0 0 0 0 0 2.6140 3.8371 1.4700 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 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 11 25 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 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 20 1 0 0 0 16 21 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 20 40 1 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 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC01009624 > 11_S_25_13_6_12 > 14.8939 > 6.22697e-05 > 1 > 11_S_25_13_6_12 > 11_S_25_13_6_12 > ZINC01009624-161 $$$$ ZINC01009625 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.0457 1.5056 -0.3406 C 0 0 0 0 0 0 -0.7262 1.7722 1.0031 C 0 0 0 0 0 0 -0.5809 3.1511 1.3109 O 0 0 0 0 0 0 -1.1820 3.6255 2.4589 C 0 0 0 0 0 0 -1.8484 2.8171 3.4120 C 0 0 0 0 0 0 -2.4491 3.3901 4.5548 C 0 0 0 0 0 0 -2.3772 4.7896 4.7440 C 0 0 0 0 0 0 -1.7083 5.5987 3.8072 C 0 0 0 0 0 0 -1.1165 5.0144 2.6745 C 0 0 0 0 0 0 -0.4719 5.7839 1.7565 O 0 0 0 0 0 0 -3.1810 2.4881 5.5492 C 0 0 2 0 0 0 -2.8211 1.4644 5.4331 H 0 0 0 0 0 0 -4.6844 2.4911 5.3235 C 0 0 0 0 0 0 -5.5136 3.1124 6.1940 C 0 0 0 0 0 0 -7.0358 3.1785 5.9866 C 0 0 0 0 0 0 -7.4749 2.9028 4.5282 C 0 0 0 0 0 0 -6.7393 1.6543 3.9948 C 0 0 0 0 0 0 -5.2207 1.7292 4.1673 C 0 0 0 0 0 0 -4.5126 1.1084 3.3746 O 0 0 0 0 0 0 -7.1831 4.1367 3.6426 C 0 0 0 0 0 0 -8.9922 2.6387 4.4956 C 0 0 0 0 0 0 -4.9880 3.7187 7.3718 N 0 0 0 0 0 0 -3.6729 3.6117 7.7278 C 0 0 0 0 0 0 -3.1919 4.0959 8.7462 O 0 0 0 0 0 0 -2.8958 2.8674 6.9303 N 0 0 0 0 0 0 -5.8967 4.4542 8.2707 C 0 0 0 0 0 0 -0.1315 0.4552 -0.6191 H 0 0 0 0 0 0 1.0144 1.7559 -0.2982 H 0 0 0 0 0 0 -0.5003 2.1004 -1.1330 H 0 0 0 0 0 0 -1.7822 1.5033 0.9396 H 0 0 0 0 0 0 -0.2624 1.1586 1.7769 H 0 0 0 0 0 0 -1.9218 1.7490 3.2764 H 0 0 0 0 0 0 -2.8331 5.2603 5.6021 H 0 0 0 0 0 0 -1.6512 6.6675 3.9537 H 0 0 0 0 0 0 -0.1456 5.2121 1.0744 H 0 0 0 0 0 0 -7.4453 4.1426 6.2869 H 0 0 0 0 0 0 -7.4784 2.4335 6.6499 H 0 0 0 0 0 0 -6.9654 1.5011 2.9391 H 0 0 0 0 0 0 -7.0834 0.7628 4.5193 H 0 0 0 0 0 0 -7.4685 3.9568 2.6052 H 0 0 0 0 0 0 -7.7405 5.0106 3.9825 H 0 0 0 0 0 0 -6.1283 4.4144 3.6425 H 0 0 0 0 0 0 -9.2636 1.7726 5.1007 H 0 0 0 0 0 0 -9.5547 3.4916 4.8781 H 0 0 0 0 0 0 -9.3416 2.4470 3.4800 H 0 0 0 0 0 0 -1.9453 2.7658 7.2495 H 0 0 0 0 0 0 -6.7507 3.8399 8.5561 H 0 0 0 0 0 0 -5.4391 4.7751 9.2081 H 0 0 0 0 0 0 -6.2596 5.3594 7.7835 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 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 11 25 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 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 20 1 0 0 0 16 21 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 20 40 1 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 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC01009625 > 11_R_25_13_6_12 > 14.8939 > 5.75266e-05 > 1 > 11_R_25_13_6_12 > 11_R_25_13_6_12 > ZINC01009625-162 $$$$ ZINC01025817 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.8707 -0.4217 -2.4938 C 0 0 0 0 0 0 1.4131 -0.4502 -1.0509 C 0 0 2 0 0 0 1.7070 -1.4812 -0.8521 H 0 0 0 0 0 0 0.3552 -0.0647 -0.0014 C 0 0 1 0 0 0 -0.5915 -0.5407 -0.2679 H 0 0 0 0 0 0 0.7261 -0.5261 1.4355 C 0 0 1 0 0 0 1.7955 -0.3688 1.5829 H 0 0 0 0 0 0 0.0813 0.2892 2.4846 N 0 0 0 0 0 0 -0.8336 1.2643 2.2626 C 0 0 0 0 0 0 -1.5834 1.6725 3.1507 O 0 0 0 0 0 0 -0.8259 1.8141 1.0215 N 0 0 0 0 0 0 0.1317 1.4496 -0.0427 C 0 0 1 0 0 0 -0.3219 1.6819 -1.0064 H 0 0 0 0 0 0 1.4186 2.1897 -0.0117 N 0 0 0 0 0 0 2.6062 1.6908 -0.4643 C 0 0 0 0 0 0 3.6487 2.3455 -0.4273 O 0 0 0 0 0 0 2.5994 0.4115 -0.9304 N 0 0 0 0 0 0 3.8548 -0.1995 -1.3820 C 0 0 0 0 0 0 1.3493 3.5725 0.4895 C 0 0 0 0 0 0 -1.8446 2.8123 0.6723 C 0 0 0 0 0 0 0.3823 -0.1107 3.8649 C 0 0 0 0 0 0 0.4394 -2.0181 1.5989 C 0 0 0 0 0 0 -0.8781 -2.4800 1.8136 C 0 0 0 0 0 0 -1.1307 -3.8569 1.9518 C 0 0 0 0 0 0 -0.0682 -4.7739 1.8736 C 0 0 0 0 0 0 1.2530 -4.3366 1.6602 C 0 0 0 0 0 0 1.4997 -2.9483 1.5238 C 0 0 0 0 0 0 2.2242 -5.3147 1.5972 O 0 0 0 0 0 0 3.5689 -4.9062 1.3926 C 0 0 0 0 0 0 -0.2985 -6.1084 2.0026 O 0 0 0 0 0 0 0.5963 0.5834 -2.8140 H 0 0 0 0 0 0 1.6139 -0.7934 -3.2003 H 0 0 0 0 0 0 -0.0112 -1.0553 -2.5947 H 0 0 0 0 0 0 4.3219 0.4153 -2.1534 H 0 0 0 0 0 0 4.5566 -0.2799 -0.5506 H 0 0 0 0 0 0 3.7173 -1.1963 -1.8014 H 0 0 0 0 0 0 1.2439 3.5788 1.5745 H 0 0 0 0 0 0 2.2279 4.1738 0.2498 H 0 0 0 0 0 0 0.5007 4.1004 0.0565 H 0 0 0 0 0 0 -2.8420 2.3770 0.7488 H 0 0 0 0 0 0 -1.7986 3.6579 1.3609 H 0 0 0 0 0 0 -1.7320 3.2085 -0.3366 H 0 0 0 0 0 0 0.5402 0.7631 4.4996 H 0 0 0 0 0 0 -0.4488 -0.6812 4.2820 H 0 0 0 0 0 0 1.2803 -0.7255 3.9296 H 0 0 0 0 0 0 -1.7018 -1.7837 1.8755 H 0 0 0 0 0 0 -2.1374 -4.2117 2.1178 H 0 0 0 0 0 0 2.4987 -2.5764 1.3581 H 0 0 0 0 0 0 4.2131 -5.7851 1.3705 H 0 0 0 0 0 0 3.6875 -4.3870 0.4405 H 0 0 0 0 0 0 3.9176 -4.2627 2.2016 H 0 0 0 0 0 0 0.5308 -6.5613 1.9310 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 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 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 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 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 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 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 30 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01025817 > 2_R_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_22_4_7 > 12_R_11_14_4_13 > 70.5086 > 5.04179e-05 > 1 > 2_R_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_22_4_7 > 12_R_11_14_4_13 > 2_R_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_22_4_7 > 12_R_11_14_4_13 > ZINC01025817-163 $$$$ ZINC01029947 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.0162 6.0815 -0.0543 C 0 0 0 0 0 0 -0.8139 5.4280 1.0309 C 0 0 0 0 0 0 -1.6703 4.3545 0.7172 C 0 0 0 0 0 0 -2.4390 3.7470 1.7272 C 0 0 0 0 0 0 -2.3632 4.2090 3.0577 C 0 0 0 0 0 0 -1.4969 5.2814 3.3777 C 0 0 0 0 0 0 -0.7277 5.8859 2.3610 C 0 0 0 0 0 0 -1.3859 5.7978 4.8031 C 0 0 0 0 0 0 -3.0824 3.6258 4.0327 N 0 0 0 0 0 0 -4.3838 3.3507 4.2178 C 0 0 0 0 0 0 -4.9053 3.3567 5.5420 C 0 0 0 0 0 0 -6.2192 3.1589 5.7819 N 0 0 0 0 0 0 -7.0045 2.9384 4.7004 C 0 0 0 0 0 0 -6.4858 2.9232 3.3928 C 0 0 0 0 0 0 -5.1718 3.1339 3.1423 N 0 0 0 0 0 0 -7.4548 2.6853 2.5085 N 0 0 0 0 0 0 -8.6017 2.5528 3.3148 O 0 0 0 0 0 0 -8.3182 2.7122 4.6849 N 0 0 0 0 0 0 -4.1062 3.5756 6.6135 N 0 0 0 0 0 0 -3.1899 2.5072 7.0298 C 0 0 0 0 0 0 -2.3858 2.7629 8.3173 C 0 0 0 0 0 0 -3.2258 2.6505 9.5998 C 0 0 0 0 0 0 -4.0442 3.9083 9.9140 C 0 0 0 0 0 0 -5.0593 4.2772 8.8245 C 0 0 0 0 0 0 -4.3981 4.6999 7.5037 C 0 0 0 0 0 0 0.9933 5.6025 -0.1198 H 0 0 0 0 0 0 0.1652 7.1412 0.1548 H 0 0 0 0 0 0 -0.4740 5.9968 -1.0246 H 0 0 0 0 0 0 -1.7424 3.9889 -0.2965 H 0 0 0 0 0 0 -3.0869 2.9211 1.4729 H 0 0 0 0 0 0 -0.0667 6.7060 2.6007 H 0 0 0 0 0 0 -2.3653 6.1027 5.1733 H 0 0 0 0 0 0 -0.9929 5.0208 5.4591 H 0 0 0 0 0 0 -0.7213 6.6594 4.8647 H 0 0 0 0 0 0 -2.7142 3.8303 4.9537 H 0 0 0 0 0 0 -3.7619 1.5841 7.1401 H 0 0 0 0 0 0 -2.4819 2.3158 6.2230 H 0 0 0 0 0 0 -1.8492 3.7112 8.2736 H 0 0 0 0 0 0 -1.6113 1.9966 8.3684 H 0 0 0 0 0 0 -2.5562 2.4640 10.4403 H 0 0 0 0 0 0 -3.8815 1.7805 9.5432 H 0 0 0 0 0 0 -3.3727 4.7497 10.0891 H 0 0 0 0 0 0 -4.5777 3.7526 10.8525 H 0 0 0 0 0 0 -5.6480 5.1183 9.1924 H 0 0 0 0 0 0 -5.7720 3.4674 8.6613 H 0 0 0 0 0 0 -3.4935 5.2796 7.6896 H 0 0 0 0 0 0 -5.0744 5.3816 6.9843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 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 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 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 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 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 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01029947 > 20.0161 > 6.8247e-05 > 1 > ZINC01029947-164 $$$$ ZINC01057930 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.0296 -8.3363 -1.8131 C 0 0 0 0 0 0 -5.0330 -6.8773 -1.4136 C 0 0 0 0 0 0 -6.3548 -6.1423 -1.5080 C 0 0 0 0 0 0 -7.3965 -6.6760 -1.8876 O 0 0 0 0 0 0 -6.2836 -4.8516 -1.1380 N 0 0 0 0 0 0 -7.1336 -4.3168 -1.1817 H 0 0 0 0 0 0 -5.1137 -4.2290 -0.7053 C 0 0 0 0 0 0 -3.9793 -4.8691 -0.6268 N 0 0 0 0 0 0 -3.9591 -6.2989 -1.0144 N 0 0 0 0 0 0 -5.4493 -2.4999 -0.3060 S 0 0 0 0 0 0 -3.7879 -1.9723 0.2099 C 0 0 0 0 0 0 -3.7369 -0.5061 0.6291 C 0 0 0 0 0 0 -4.7260 0.2280 0.6108 O 0 0 0 0 0 0 -2.5060 -0.1412 1.0131 O 0 0 0 0 0 0 -2.2530 1.1956 1.4307 C 0 0 1 0 0 0 -2.8616 1.8807 0.8375 H 0 0 0 0 0 0 -2.5139 1.3935 2.9418 C 0 0 0 0 0 0 -1.1625 1.9404 3.4553 C 0 0 2 0 0 0 -1.0548 1.8798 4.5390 H 0 0 0 0 0 0 -1.0277 3.3764 2.9044 C 0 0 0 0 0 0 -0.7341 3.1303 1.4103 C 0 0 0 0 0 0 -0.7522 1.5840 1.3037 C 0 0 1 0 0 0 -0.1159 1.1444 2.6497 C 0 0 0 0 0 0 -0.1120 -0.3802 2.9410 C 0 0 0 0 0 0 1.3505 1.6083 2.8714 C 0 0 0 0 0 0 -0.0669 1.0690 0.0266 C 0 0 0 0 0 0 -4.0328 -8.7645 -1.7073 H 0 0 0 0 0 0 -5.7183 -8.8989 -1.1829 H 0 0 0 0 0 0 -5.3447 -8.4413 -2.8511 H 0 0 0 0 0 0 -3.0893 -2.1318 -0.6113 H 0 0 0 0 0 0 -3.4571 -2.5918 1.0434 H 0 0 0 0 0 0 -2.7776 0.4592 3.4371 H 0 0 0 0 0 0 -3.3381 2.0849 3.1198 H 0 0 0 0 0 0 -1.9325 3.9668 3.0561 H 0 0 0 0 0 0 -0.2118 3.9162 3.3861 H 0 0 0 0 0 0 0.2319 3.5479 1.1257 H 0 0 0 0 0 0 -1.4773 3.6008 0.7651 H 0 0 0 0 0 0 0.5381 -0.9074 2.2425 H 0 0 0 0 0 0 0.2674 -0.5791 3.9436 H 0 0 0 0 0 0 -1.0831 -0.8643 2.8869 H 0 0 0 0 0 0 1.5339 2.6652 2.6932 H 0 0 0 0 0 0 1.6656 1.4110 3.8964 H 0 0 0 0 0 0 2.0317 1.0636 2.2171 H 0 0 0 0 0 0 -0.0537 -0.0203 -0.0072 H 0 0 0 0 0 0 0.9656 1.4118 -0.0364 H 0 0 0 0 0 0 -0.5883 1.4204 -0.8637 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 2 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 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 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 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01057930 > 15_S_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > 44.3033 > 7.78985e-05 > 1 > 15_S_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > 15_S_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > ZINC01057930-165 $$$$ ZINC01057930 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.6940 -8.1056 -1.7008 C 0 0 0 0 0 0 -4.9650 -6.6573 -1.3492 C 0 0 0 0 0 0 -6.2506 -6.0775 -1.4533 C 0 0 0 0 0 0 -7.3230 -6.8045 -1.8810 O 0 0 0 0 0 0 -6.4404 -4.7874 -1.1294 N 0 0 0 0 0 0 -7.1040 -7.6973 -2.0874 H 0 0 0 0 0 0 -5.3517 -4.1370 -0.7200 C 0 0 0 0 0 0 -4.1099 -4.6357 -0.6020 N 0 0 0 0 0 0 -3.9104 -5.9224 -0.9229 N 0 0 0 0 0 0 -5.5988 -2.4322 -0.2908 S 0 0 0 0 0 0 -3.9131 -1.9410 0.1895 C 0 0 0 0 0 0 -3.8188 -0.4809 0.6175 C 0 0 0 0 0 0 -4.7856 0.2821 0.6154 O 0 0 0 0 0 0 -2.5738 -0.1532 0.9904 O 0 0 0 0 0 0 -2.2805 1.1731 1.4142 C 0 0 1 0 0 0 -2.8730 1.8785 0.8284 H 0 0 0 0 0 0 -2.5268 1.3696 2.9279 C 0 0 0 0 0 0 -1.1575 1.8751 3.4365 C 0 0 2 0 0 0 -1.0456 1.8051 4.5192 H 0 0 0 0 0 0 -0.9855 3.3099 2.8930 C 0 0 0 0 0 0 -0.7077 3.0643 1.3958 C 0 0 0 0 0 0 -0.7700 1.5198 1.2805 C 0 0 1 0 0 0 -0.1385 1.0545 2.6202 C 0 0 0 0 0 0 -0.1762 -0.4712 2.9027 C 0 0 0 0 0 0 1.3416 1.4755 2.8358 C 0 0 0 0 0 0 -0.1071 0.9931 -0.0036 C 0 0 0 0 0 0 -3.6427 -8.3558 -1.5525 H 0 0 0 0 0 0 -5.2898 -8.7661 -1.0708 H 0 0 0 0 0 0 -4.9413 -8.2944 -2.7454 H 0 0 0 0 0 0 -3.2375 -2.1060 -0.6496 H 0 0 0 0 0 0 -3.5752 -2.5716 1.0117 H 0 0 0 0 0 0 -2.8145 0.4402 3.4191 H 0 0 0 0 0 0 -3.3304 2.0826 3.1143 H 0 0 0 0 0 0 -1.8726 3.9243 3.0532 H 0 0 0 0 0 0 -0.1521 3.8239 3.3729 H 0 0 0 0 0 0 0.2679 3.4562 1.1075 H 0 0 0 0 0 0 -1.4414 3.5590 0.7578 H 0 0 0 0 0 0 0.4545 -1.0125 2.1973 H 0 0 0 0 0 0 0.2027 -0.6868 3.9021 H 0 0 0 0 0 0 -1.1611 -0.9270 2.8512 H 0 0 0 0 0 0 1.5536 2.5279 2.6624 H 0 0 0 0 0 0 1.6569 1.2634 3.8577 H 0 0 0 0 0 0 2.0032 0.9158 2.1742 H 0 0 0 0 0 0 -0.1256 -0.0959 -0.0437 H 0 0 0 0 0 0 0.9342 1.3069 -0.0713 H 0 0 0 0 0 0 -0.6243 1.3642 -0.8885 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 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 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 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01057930 > 15_S_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > 17.3879 > 0.00011366 > 1 > 15_S_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > 15_S_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > ZINC01057930-166 $$$$ ZINC01057930 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.6940 -8.1056 -1.7008 C 0 0 0 0 0 0 -4.9650 -6.6573 -1.3492 C 0 0 0 0 0 0 -6.2506 -6.0775 -1.4533 C 0 0 0 0 0 0 -7.3230 -6.8045 -1.8810 O 0 0 0 0 0 0 -6.4404 -4.7874 -1.1294 N 0 0 0 0 0 0 -7.1040 -7.6973 -2.0874 H 0 0 0 0 0 0 -5.3517 -4.1370 -0.7200 C 0 0 0 0 0 0 -4.1099 -4.6357 -0.6020 N 0 0 0 0 0 0 -3.9104 -5.9224 -0.9229 N 0 0 0 0 0 0 -5.5988 -2.4322 -0.2908 S 0 0 0 0 0 0 -3.9131 -1.9410 0.1895 C 0 0 0 0 0 0 -3.8188 -0.4809 0.6175 C 0 0 0 0 0 0 -4.7856 0.2821 0.6154 O 0 0 0 0 0 0 -2.5738 -0.1532 0.9904 O 0 0 0 0 0 0 -2.2805 1.1731 1.4142 C 0 0 1 0 0 0 -2.8730 1.8785 0.8284 H 0 0 0 0 0 0 -2.5268 1.3696 2.9279 C 0 0 0 0 0 0 -1.1575 1.8751 3.4365 C 0 0 2 0 0 0 -1.0456 1.8051 4.5192 H 0 0 0 0 0 0 -0.9855 3.3099 2.8930 C 0 0 0 0 0 0 -0.7077 3.0643 1.3958 C 0 0 0 0 0 0 -0.7700 1.5198 1.2805 C 0 0 1 0 0 0 -0.1385 1.0545 2.6202 C 0 0 0 0 0 0 -0.1762 -0.4712 2.9027 C 0 0 0 0 0 0 1.3416 1.4755 2.8358 C 0 0 0 0 0 0 -0.1071 0.9931 -0.0036 C 0 0 0 0 0 0 -3.6427 -8.3558 -1.5525 H 0 0 0 0 0 0 -5.2898 -8.7661 -1.0708 H 0 0 0 0 0 0 -4.9413 -8.2944 -2.7454 H 0 0 0 0 0 0 -3.2375 -2.1060 -0.6496 H 0 0 0 0 0 0 -3.5752 -2.5716 1.0117 H 0 0 0 0 0 0 -2.8145 0.4402 3.4191 H 0 0 0 0 0 0 -3.3304 2.0826 3.1143 H 0 0 0 0 0 0 -1.8726 3.9243 3.0532 H 0 0 0 0 0 0 -0.1521 3.8239 3.3729 H 0 0 0 0 0 0 0.2679 3.4562 1.1075 H 0 0 0 0 0 0 -1.4414 3.5590 0.7578 H 0 0 0 0 0 0 0.4545 -1.0125 2.1973 H 0 0 0 0 0 0 0.2027 -0.6868 3.9021 H 0 0 0 0 0 0 -1.1611 -0.9270 2.8512 H 0 0 0 0 0 0 1.5536 2.5279 2.6624 H 0 0 0 0 0 0 1.6569 1.2634 3.8577 H 0 0 0 0 0 0 2.0032 0.9158 2.1742 H 0 0 0 0 0 0 -0.1256 -0.0959 -0.0437 H 0 0 0 0 0 0 0.9342 1.3069 -0.0713 H 0 0 0 0 0 0 -0.6243 1.3642 -0.8885 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 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 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 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01057930 > 15_S_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > 17.3879 > 0.00011366 > 1 > 15_S_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > 15_S_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > ZINC01057930-167 $$$$ ZINC01061332 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.9518 1.6674 1.8168 C 0 0 0 0 0 0 -0.2274 1.4378 0.4839 C 0 0 0 0 0 0 -0.0059 -0.0581 0.1786 C 0 0 0 0 0 0 0.7139 -0.3453 -1.1457 C 0 0 0 0 0 0 1.1124 0.6219 -1.9298 N 0 0 0 0 0 0 1.7579 0.2459 -3.1216 C 0 0 0 0 0 0 2.2788 1.1359 -4.1312 C 0 0 0 0 0 0 2.3165 2.5410 -4.2586 C 0 0 0 0 0 0 2.9143 3.1262 -5.3930 C 0 0 0 0 0 0 3.4574 2.2881 -6.3891 C 0 0 0 0 0 0 3.4532 0.9370 -6.3294 N 0 0 0 0 0 0 2.8712 0.4025 -5.2143 C 0 0 0 0 0 0 2.7662 -1.3429 -4.9503 S 0 0 0 0 0 0 1.9542 -1.0683 -3.4387 C 0 0 0 0 0 0 1.5107 -2.1601 -2.5635 C 0 0 0 0 0 0 1.6838 -3.3486 -2.8432 O 0 0 0 0 0 0 0.9005 -1.7324 -1.4269 N 0 0 0 0 0 0 0.4563 -2.7147 -0.5295 N 0 0 0 0 0 0 4.1169 2.8899 -7.6161 C 0 0 0 0 0 0 3.8057 4.3929 -7.8167 C 0 0 0 0 0 0 3.8674 5.0626 -6.5581 O 0 0 0 0 0 0 2.9436 4.6326 -5.5641 C 0 0 0 0 0 0 4.9067 5.0564 -8.6593 C 0 0 0 0 0 0 2.4398 4.6173 -8.4982 C 0 0 0 0 0 0 -1.0937 2.7324 2.0033 H 0 0 0 0 0 0 -1.9360 1.1978 1.8190 H 0 0 0 0 0 0 -0.3831 1.2587 2.6528 H 0 0 0 0 0 0 0.7325 1.9565 0.5059 H 0 0 0 0 0 0 -0.8060 1.8965 -0.3197 H 0 0 0 0 0 0 0.5697 -0.5013 0.9918 H 0 0 0 0 0 0 -0.9737 -0.5611 0.1647 H 0 0 0 0 0 0 1.8845 3.1512 -3.4803 H 0 0 0 0 0 0 0.3335 -3.5750 -1.0652 H 0 0 0 0 0 0 1.1956 -2.8924 0.1469 H 0 0 0 0 0 0 5.1900 2.7527 -7.4782 H 0 0 0 0 0 0 3.8474 2.3181 -8.5050 H 0 0 0 0 0 0 3.2206 5.0986 -4.6180 H 0 0 0 0 0 0 1.9410 4.9878 -5.8039 H 0 0 0 0 0 0 4.9769 4.6066 -9.6500 H 0 0 0 0 0 0 4.7139 6.1216 -8.7904 H 0 0 0 0 0 0 5.8824 4.9610 -8.1815 H 0 0 0 0 0 0 1.6284 4.1244 -7.9625 H 0 0 0 0 0 0 2.2006 5.6792 -8.5607 H 0 0 0 0 0 0 2.4376 4.2186 -9.5130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 14 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 32 1 0 0 0 9 22 1 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 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 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01061332 > 30.9345 > 0.000107801 > 1 > ZINC01061332-168 $$$$ ZINC01065966 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.2452 1.9443 2.6777 C 0 0 0 0 0 0 -0.9402 2.7188 2.6783 C 0 0 0 0 0 0 -1.1165 3.6152 1.6134 C 0 0 0 0 0 0 -0.1917 3.7481 0.6141 C 0 0 0 0 0 0 0.9941 2.9981 0.5810 C 0 0 0 0 0 0 1.2109 2.0719 1.6325 C 0 0 0 0 0 0 2.4207 1.3298 1.5886 N 0 0 0 0 0 0 2.7962 0.2327 2.2638 C 0 0 0 0 0 0 2.1085 -0.3600 3.0930 O 0 0 0 0 0 0 4.2011 -0.2834 1.9220 C 0 0 1 0 0 0 4.8630 -0.0965 2.7691 H 0 0 0 0 0 0 4.2464 -1.7732 1.5393 C 0 0 0 0 0 0 4.9341 -1.7903 0.1817 C 0 0 0 0 0 0 5.6412 -0.4422 0.1359 C 0 0 0 0 0 0 4.7093 0.4113 0.7781 O 0 0 0 0 0 0 -0.7011 4.7740 -0.3252 C 0 0 0 0 0 0 -0.1139 5.1421 -1.3425 O 0 0 0 0 0 0 -1.8979 5.1953 0.1642 N 0 0 0 0 0 0 -2.2252 4.5563 1.3208 C 0 0 0 0 0 0 -3.2270 4.6962 2.0217 O 0 0 0 0 0 0 -2.7197 6.2247 -0.5023 C 0 0 0 0 0 0 -2.8989 7.4912 0.3661 C 0 0 0 0 0 0 -3.7023 8.5649 -0.3852 C 0 0 0 0 0 0 -5.0603 8.0176 -0.8551 C 0 0 0 0 0 0 -4.8864 6.7568 -1.7179 C 0 0 0 0 0 0 -4.0872 5.6767 -0.9713 C 0 0 0 0 0 0 0.3960 1.2586 3.4982 H 0 0 0 0 0 0 -1.6780 2.6283 3.4632 H 0 0 0 0 0 0 1.7010 3.1315 -0.2261 H 0 0 0 0 0 0 3.1184 1.6093 0.9113 H 0 0 0 0 0 0 4.8261 -2.3266 2.2785 H 0 0 0 0 0 0 3.2590 -2.2354 1.4871 H 0 0 0 0 0 0 5.6160 -2.6320 0.0568 H 0 0 0 0 0 0 4.1868 -1.8391 -0.6115 H 0 0 0 0 0 0 6.5747 -0.4664 0.7009 H 0 0 0 0 0 0 5.8589 -0.1131 -0.8806 H 0 0 0 0 0 0 -2.1944 6.5458 -1.4047 H 0 0 0 0 0 0 -3.4163 7.2501 1.2959 H 0 0 0 0 0 0 -1.9262 7.8963 0.6487 H 0 0 0 0 0 0 -3.1311 8.9162 -1.2457 H 0 0 0 0 0 0 -3.8542 9.4326 0.2579 H 0 0 0 0 0 0 -5.5952 8.7832 -1.4184 H 0 0 0 0 0 0 -5.6804 7.7846 0.0120 H 0 0 0 0 0 0 -4.3758 7.0157 -2.6466 H 0 0 0 0 0 0 -5.8633 6.3648 -2.0034 H 0 0 0 0 0 0 -3.9449 4.8139 -1.6234 H 0 0 0 0 0 0 -4.6747 5.3288 -0.1203 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 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 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 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01065966 > 10_R_15_8_12_11 > 52.1504 > 9.19226e-05 > 1 > 10_R_15_8_12_11 > 10_R_15_8_12_11 > ZINC01065966-169 $$$$ ZINC01069241 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.4634 -2.2858 1.3932 C 0 0 0 0 0 0 -7.6457 -2.5842 0.1184 C 0 0 0 0 0 0 -8.6110 -2.5982 -1.0869 C 0 0 0 0 0 0 -7.0543 -4.0052 0.2373 C 0 0 0 0 0 0 -6.5030 -1.5379 -0.1152 C 0 0 1 0 0 0 -6.0566 -1.7737 -1.0832 H 0 0 0 0 0 0 -6.9921 -0.0696 -0.2258 C 0 0 0 0 0 0 -5.8763 0.9118 -0.6381 C 0 0 0 0 0 0 -4.5879 0.6888 0.1151 C 0 0 0 0 0 0 -4.3805 -0.4850 0.7889 C 0 0 0 0 0 0 -2.7968 -0.5600 1.4903 S 0 0 0 0 0 0 -2.3755 1.0242 0.8680 C 0 0 0 0 0 0 -3.4468 1.5679 0.1794 C 0 0 0 0 0 0 -3.3726 2.9191 -0.4620 C 0 0 0 0 0 0 -2.3955 3.3212 -1.0837 O 0 0 0 0 0 0 -4.4086 3.7172 -0.2388 N 0 0 0 0 0 0 -1.1558 1.6062 1.0404 N 0 0 0 0 0 0 -0.1126 1.2390 1.8010 C 0 0 0 0 0 0 -0.0894 0.2684 2.5565 O 0 0 0 0 0 0 1.1202 2.1487 1.6978 C 0 0 1 0 0 0 1.2972 2.6135 2.6688 H 0 0 0 0 0 0 2.3892 1.4165 1.2275 C 0 0 0 0 0 0 2.7751 2.1334 -0.0563 C 0 0 0 0 0 0 2.1269 3.4997 0.1169 C 0 0 0 0 0 0 0.8899 3.1765 0.7282 O 0 0 0 0 0 0 -5.3424 -1.6209 0.9098 C 0 0 0 0 0 0 -8.9660 -1.3202 1.3406 H 0 0 0 0 0 0 -9.2405 -3.0361 1.5441 H 0 0 0 0 0 0 -7.8454 -2.2879 2.2904 H 0 0 0 0 0 0 -8.0773 -2.7516 -2.0256 H 0 0 0 0 0 0 -9.3443 -3.4009 -0.9989 H 0 0 0 0 0 0 -9.1793 -1.6733 -1.1766 H 0 0 0 0 0 0 -6.4521 -4.1257 1.1380 H 0 0 0 0 0 0 -7.8384 -4.7619 0.2866 H 0 0 0 0 0 0 -6.4230 -4.2481 -0.6184 H 0 0 0 0 0 0 -7.8153 0.0310 -0.9307 H 0 0 0 0 0 0 -7.3789 0.2442 0.7440 H 0 0 0 0 0 0 -5.6849 0.7991 -1.7060 H 0 0 0 0 0 0 -6.2528 1.9238 -0.5061 H 0 0 0 0 0 0 -5.1593 3.3981 0.3502 H 0 0 0 0 0 0 -4.3756 4.6511 -0.6128 H 0 0 0 0 0 0 -0.9670 2.4414 0.4947 H 0 0 0 0 0 0 3.1723 1.5208 1.9788 H 0 0 0 0 0 0 2.2374 0.3486 1.0603 H 0 0 0 0 0 0 3.8530 2.1887 -0.2108 H 0 0 0 0 0 0 2.3330 1.6246 -0.9141 H 0 0 0 0 0 0 2.7150 4.1339 0.7824 H 0 0 0 0 0 0 1.9849 4.0244 -0.8284 H 0 0 0 0 0 0 -4.7973 -2.5569 0.7870 H 0 0 0 0 0 0 -5.7315 -1.6257 1.9269 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 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 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 8 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 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 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 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 25 1 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 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 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01069241 > 5_S_2_26_7_6 > 20_R_25_18_22_21 > 11.8776 > 7.28917e-05 > 1 > 5_S_2_26_7_6 > 20_R_25_18_22_21 > 5_S_2_26_7_6 > 20_R_25_18_22_21 > ZINC01069241-170 $$$$ ZINC01069245 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.4099 -0.5986 0.5921 C 0 0 0 0 0 0 0.0141 -0.0540 0.2201 C 0 0 0 0 0 0 -1.0351 -0.7388 1.1220 C 0 0 0 0 0 0 -0.3002 -0.4722 -1.2328 C 0 0 0 0 0 0 -0.0765 1.5033 0.3670 C 0 0 2 0 0 0 -1.0567 1.7965 -0.0140 H 0 0 0 0 0 0 0.9562 2.2879 -0.4847 C 0 0 0 0 0 0 0.7252 3.8126 -0.4648 C 0 0 0 0 0 0 0.4511 4.3487 0.9189 C 0 0 0 0 0 0 0.0922 3.4951 1.9275 C 0 0 0 0 0 0 -0.2720 4.3420 3.3959 S 0 0 0 0 0 0 0.0557 5.8976 2.6563 C 0 0 0 0 0 0 0.4546 5.7274 1.3413 C 0 0 0 0 0 0 0.8017 6.8889 0.4621 C 0 0 0 0 0 0 0.1620 7.9344 0.4368 O 0 0 0 0 0 0 1.9208 6.7627 -0.2391 N 0 0 0 0 0 0 -0.0846 7.0885 3.3028 N 0 0 0 0 0 0 -0.3195 7.3575 4.5967 C 0 0 0 0 0 0 -0.4162 6.5191 5.4916 O 0 0 0 0 0 0 -0.4505 8.8489 4.9379 C 0 0 2 0 0 0 0.3627 9.1295 5.6088 H 0 0 0 0 0 0 -1.8035 9.2203 5.5697 C 0 0 0 0 0 0 -2.3961 10.2343 4.6043 C 0 0 0 0 0 0 -1.1633 10.7884 3.9043 C 0 0 0 0 0 0 -0.3571 9.6339 3.7444 O 0 0 0 0 0 0 -0.0307 2.0099 1.8318 C 0 0 0 0 0 0 1.6854 -0.3619 1.6192 H 0 0 0 0 0 0 1.4435 -1.6848 0.4991 H 0 0 0 0 0 0 2.1900 -0.2040 -0.0584 H 0 0 0 0 0 0 -2.0372 -0.3510 0.9345 H 0 0 0 0 0 0 -1.0673 -1.8156 0.9516 H 0 0 0 0 0 0 -0.8193 -0.6003 2.1816 H 0 0 0 0 0 0 0.4642 -0.1435 -1.9358 H 0 0 0 0 0 0 -0.3592 -1.5570 -1.3298 H 0 0 0 0 0 0 -1.2554 -0.0668 -1.5685 H 0 0 0 0 0 0 1.9544 2.0907 -0.0934 H 0 0 0 0 0 0 0.9624 1.9554 -1.5210 H 0 0 0 0 0 0 1.5903 4.2897 -0.9201 H 0 0 0 0 0 0 -0.1224 4.0489 -1.1093 H 0 0 0 0 0 0 2.4781 5.9316 -0.1337 H 0 0 0 0 0 0 2.2143 7.5410 -0.8060 H 0 0 0 0 0 0 -0.0358 7.9267 2.7318 H 0 0 0 0 0 0 -2.4668 8.3648 5.7095 H 0 0 0 0 0 0 -1.6397 9.6694 6.5495 H 0 0 0 0 0 0 -3.0332 9.7282 3.8777 H 0 0 0 0 0 0 -2.9883 11.0043 5.0993 H 0 0 0 0 0 0 -1.3938 11.2555 2.9463 H 0 0 0 0 0 0 -0.6473 11.5171 4.5319 H 0 0 0 0 0 0 -0.9272 1.6968 2.3672 H 0 0 0 0 0 0 0.8113 1.5676 2.3622 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 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 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 8 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 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 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 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 25 1 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 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 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01069245 > 5_R_2_26_7_6 > 20_S_25_18_22_21 > 11.8776 > 7.04949e-05 > 1 > 5_R_2_26_7_6 > 20_S_25_18_22_21 > 5_R_2_26_7_6 > 20_S_25_18_22_21 > ZINC01069245-171 $$$$ ZINC01080665 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.1856 1.1654 -0.0156 C 0 0 0 0 0 0 -0.7420 1.6004 1.1287 C 0 0 0 0 0 0 -0.8494 3.0565 1.2129 N 0 0 0 0 0 0 0.1201 3.8867 1.7908 C 0 0 0 0 0 0 1.3543 3.5831 2.3941 C 0 0 0 0 0 0 2.1196 4.6709 2.8786 C 0 0 0 0 0 0 1.6396 6.0001 2.7529 C 0 0 0 0 0 0 0.3936 6.2820 2.1476 C 0 0 0 0 0 0 -0.3412 5.1826 1.6734 C 0 0 0 0 0 0 -1.5831 5.1173 1.0276 N 0 0 0 0 0 0 -1.8711 3.8211 0.7565 C 0 0 0 0 0 0 -2.8812 3.4105 0.1883 O 0 0 0 0 0 0 -2.4043 6.2836 0.7046 C 0 0 0 0 0 0 -3.1511 6.8112 1.9387 C 0 0 0 0 0 0 2.6516 7.3507 3.3415 S 0 0 0 0 0 0 1.8353 8.5720 3.3857 O 0 0 0 0 0 0 3.4156 6.9045 4.5137 O 0 0 0 0 0 0 3.7791 7.5429 2.0646 N 0 0 1 0 0 0 3.3150 8.0416 0.7682 C 0 0 0 0 0 0 3.4175 6.9259 -0.2881 C 0 0 0 0 0 0 2.9903 7.4345 -1.6740 C 0 0 0 0 0 0 3.8037 8.6713 -2.0899 C 0 0 0 0 0 0 3.7053 9.7840 -1.0329 C 0 0 0 0 0 0 4.1327 9.2783 0.3545 C 0 0 0 0 0 0 0.2532 0.0782 -0.0661 H 0 0 0 0 0 0 1.1961 1.5534 0.1142 H 0 0 0 0 0 0 -0.1877 1.5158 -0.9788 H 0 0 0 0 0 0 -1.7327 1.1650 0.9831 H 0 0 0 0 0 0 -0.3780 1.2104 2.0796 H 0 0 0 0 0 0 1.7077 2.5658 2.4806 H 0 0 0 0 0 0 3.0797 4.5014 3.3453 H 0 0 0 0 0 0 0.0368 7.2972 2.0537 H 0 0 0 0 0 0 -1.7706 7.0651 0.2845 H 0 0 0 0 0 0 -3.1234 6.0252 -0.0755 H 0 0 0 0 0 0 -3.8167 6.0515 2.3504 H 0 0 0 0 0 0 -2.4634 7.1176 2.7273 H 0 0 0 0 0 0 -3.7618 7.6767 1.6801 H 0 0 0 0 0 0 4.5862 8.0543 2.4163 H 0 0 0 0 0 0 2.2690 8.3422 0.8555 H 0 0 0 0 0 0 4.4424 6.5549 -0.3387 H 0 0 0 0 0 0 2.7967 6.0753 -0.0044 H 0 0 0 0 0 0 1.9279 7.6820 -1.6609 H 0 0 0 0 0 0 3.1123 6.6428 -2.4141 H 0 0 0 0 0 0 3.4519 9.0415 -3.0538 H 0 0 0 0 0 0 4.8489 8.3920 -2.2317 H 0 0 0 0 0 0 2.6803 10.1549 -0.9860 H 0 0 0 0 0 0 4.3250 10.6321 -1.3262 H 0 0 0 0 0 0 4.0051 10.0760 1.0882 H 0 0 0 0 0 0 5.1966 9.0368 0.3365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 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 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 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 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 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 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 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 M END > ZINC01080665 > 30.2086 > 7.74805e-05 > 1 > 18_R_15_19_38 > 18_R_15_19_38 > ZINC01080665-172 $$$$ ZINC01085003 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8456 5.4119 -6.4553 C 0 0 0 0 0 0 -0.0470 5.6827 -5.3850 O 0 0 0 0 0 0 0.2835 5.2208 -4.1291 C 0 0 0 0 0 0 1.4636 4.5003 -3.8317 C 0 0 0 0 0 0 1.7163 4.0704 -2.5173 C 0 0 0 0 0 0 0.8025 4.3480 -1.4775 C 0 0 0 0 0 0 -0.3838 5.0675 -1.7589 C 0 0 0 0 0 0 -0.6251 5.4959 -3.0888 C 0 0 0 0 0 0 -1.2466 5.3212 -0.7137 O 0 0 0 0 0 0 -2.5015 5.9182 -0.9982 C 0 0 0 0 0 0 1.1161 3.8570 -0.0586 C 0 0 1 0 0 0 0.3316 4.1631 0.6346 H 0 0 0 0 0 0 1.1641 2.3351 0.0029 C 0 0 0 0 0 0 2.3097 1.6628 0.2422 C 0 0 0 0 0 0 2.4409 0.1506 0.3189 C 0 0 0 0 0 0 1.0881 -0.5219 0.5987 C 0 0 0 0 0 0 -0.0208 0.0564 -0.2949 C 0 0 0 0 0 0 -0.1040 1.5800 -0.1657 C 0 0 0 0 0 0 -1.2155 2.1037 -0.2023 O 0 0 0 0 0 0 3.4969 2.3040 0.4914 O 0 0 0 0 0 0 3.5236 3.6642 0.6870 C 0 0 0 0 0 0 2.4288 4.4491 0.4683 C 0 0 0 0 0 0 2.3848 5.9279 0.7123 C 0 0 0 0 0 0 1.3426 6.5557 0.9069 O 0 0 0 0 0 0 3.5978 6.5248 0.7078 O 0 0 0 0 0 0 3.6761 7.9278 0.8955 C 0 0 0 0 0 0 4.7669 4.0593 1.1438 N 0 0 0 0 0 0 1.8226 5.8658 -6.2839 H 0 0 0 0 0 0 0.9666 4.3391 -6.6116 H 0 0 0 0 0 0 0.4427 5.8353 -7.3752 H 0 0 0 0 0 0 2.1915 4.2650 -4.5925 H 0 0 0 0 0 0 2.6231 3.5225 -2.3066 H 0 0 0 0 0 0 -1.5143 6.0498 -3.3443 H 0 0 0 0 0 0 -2.3814 6.9301 -1.3867 H 0 0 0 0 0 0 -3.0759 5.3207 -1.7074 H 0 0 0 0 0 0 -3.0818 5.9854 -0.0782 H 0 0 0 0 0 0 3.1657 -0.1175 1.0888 H 0 0 0 0 0 0 2.8446 -0.2004 -0.6316 H 0 0 0 0 0 0 0.8177 -0.3741 1.6458 H 0 0 0 0 0 0 1.1670 -1.5994 0.4522 H 0 0 0 0 0 0 -0.9861 -0.3768 -0.0318 H 0 0 0 0 0 0 0.1656 -0.1881 -1.3405 H 0 0 0 0 0 0 3.1249 8.4545 0.1152 H 0 0 0 0 0 0 3.2645 8.2135 1.8644 H 0 0 0 0 0 0 4.7157 8.2523 0.8568 H 0 0 0 0 0 0 4.9970 5.0444 1.1903 H 0 0 0 0 0 0 5.5465 3.4180 1.1565 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 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 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 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 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 M END > ZINC01085003 > 11_S_22_13_6_12 > 36.3982 > 8.75143e-05 > 1 > 11_S_22_13_6_12 > 11_S_22_13_6_12 > ZINC01085003-173 $$$$ ZINC01085004 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.5778 6.1842 -5.8765 C 0 0 0 0 0 0 4.3254 5.0005 -5.6402 O 0 0 0 0 0 0 4.1325 4.3364 -4.4479 C 0 0 0 0 0 0 3.2356 4.7576 -3.4384 C 0 0 0 0 0 0 3.1093 4.0158 -2.2507 C 0 0 0 0 0 0 3.8701 2.8444 -2.0460 C 0 0 0 0 0 0 4.7693 2.4088 -3.0487 C 0 0 0 0 0 0 4.8890 3.1670 -4.2397 C 0 0 0 0 0 0 5.5067 1.2691 -2.8106 O 0 0 0 0 0 0 6.0483 0.5837 -3.9290 C 0 0 0 0 0 0 3.6944 2.0587 -0.7403 C 0 0 2 0 0 0 4.3711 1.2041 -0.7135 H 0 0 0 0 0 0 2.2909 1.4730 -0.6314 C 0 0 0 0 0 0 1.4129 1.8789 0.3106 C 0 0 0 0 0 0 0.0014 1.3427 0.4848 C 0 0 0 0 0 0 -0.1678 -0.0352 -0.1734 C 0 0 0 0 0 0 0.4399 -0.0603 -1.5849 C 0 0 0 0 0 0 1.9042 0.3868 -1.5686 C 0 0 0 0 0 0 2.6908 -0.1793 -2.3255 O 0 0 0 0 0 0 1.7367 2.8143 1.2608 O 0 0 0 0 0 0 3.0326 3.2536 1.3866 C 0 0 0 0 0 0 4.0062 2.9180 0.4946 C 0 0 0 0 0 0 5.4250 3.3754 0.6647 C 0 0 0 0 0 0 5.7819 4.2690 1.4402 O 0 0 0 0 0 0 6.2885 2.7152 -0.1261 O 0 0 0 0 0 0 7.6572 3.0761 -0.1294 C 0 0 0 0 0 0 3.1793 4.0371 2.5154 N 0 0 0 0 0 0 2.5055 5.9840 -5.8812 H 0 0 0 0 0 0 3.8001 6.9510 -5.1332 H 0 0 0 0 0 0 3.8418 6.5870 -6.8542 H 0 0 0 0 0 0 2.6343 5.6467 -3.5486 H 0 0 0 0 0 0 2.4209 4.3522 -1.4890 H 0 0 0 0 0 0 5.5731 2.8719 -5.0194 H 0 0 0 0 0 0 6.4176 -0.3897 -3.6072 H 0 0 0 0 0 0 5.2934 0.4119 -4.6978 H 0 0 0 0 0 0 6.8882 1.1290 -4.3603 H 0 0 0 0 0 0 -0.6877 2.0596 0.0366 H 0 0 0 0 0 0 -0.2438 1.2903 1.5465 H 0 0 0 0 0 0 0.3203 -0.7942 0.4405 H 0 0 0 0 0 0 -1.2234 -0.3054 -0.2122 H 0 0 0 0 0 0 0.3777 -1.0631 -2.0082 H 0 0 0 0 0 0 -0.1128 0.6031 -2.2499 H 0 0 0 0 0 0 8.2030 2.4479 -0.8331 H 0 0 0 0 0 0 7.7827 4.1164 -0.4324 H 0 0 0 0 0 0 8.0967 2.9446 0.8600 H 0 0 0 0 0 0 4.0570 4.5214 2.6788 H 0 0 0 0 0 0 2.3879 4.3430 3.0616 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 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 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 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 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 M END > ZINC01085004 > 11_R_22_13_6_12 > 34.9074 > 7.99605e-05 > 1 > 11_R_22_13_6_12 > 11_R_22_13_6_12 > ZINC01085004-174 $$$$ ZINC01095625 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2506 2.6555 -0.3357 C 0 0 0 0 0 0 -0.6864 2.8783 0.8418 C 0 0 0 0 0 0 -2.0244 2.4013 0.9073 C 0 0 0 0 0 0 -2.8078 2.7334 2.0556 C 0 0 0 0 0 0 -4.2693 2.4017 2.0110 C 0 0 0 0 0 0 -5.2637 3.0178 2.8109 C 0 0 0 0 0 0 -6.6255 2.6303 2.7598 C 0 0 0 0 0 0 -7.0291 1.6286 1.8528 C 0 0 0 0 0 0 -6.0703 1.0749 0.9741 C 0 0 0 0 0 0 -4.7239 1.4843 1.0368 C 0 0 0 0 0 0 -3.8388 1.0241 0.0421 N 0 0 0 0 0 0 -4.1927 0.4000 -0.6650 H 0 0 0 0 0 0 -2.6103 1.5059 -0.1690 C 0 0 0 0 0 0 -2.0123 1.2030 -1.1970 O 0 0 0 0 0 0 -8.3631 1.2764 1.8540 O 0 0 0 0 0 0 -8.7951 0.2476 0.9769 C 0 0 0 0 0 0 -7.6084 3.1840 3.5546 O 0 0 0 0 0 0 -7.2628 4.2498 4.4270 C 0 0 0 0 0 0 -2.1270 3.3401 3.1638 C 0 0 0 0 0 0 -0.7921 3.7774 2.9752 C 0 0 0 0 0 0 -0.1122 3.5788 1.8351 N 0 0 0 0 0 0 0.0266 4.4749 4.0524 C 0 0 0 0 0 0 -2.7195 3.4512 4.5264 C 0 0 0 0 0 0 -2.7579 4.4902 5.1860 O 0 0 0 0 0 0 -3.1997 2.2737 4.9563 O 0 0 0 0 0 0 -3.7942 2.1914 6.2394 C 0 0 0 0 0 0 0.4563 1.5934 -0.4670 H 0 0 0 0 0 0 1.2064 3.1593 -0.1873 H 0 0 0 0 0 0 -0.1859 3.0480 -1.2539 H 0 0 0 0 0 0 -4.9801 3.8187 3.4678 H 0 0 0 0 0 0 -6.3590 0.3557 0.2241 H 0 0 0 0 0 0 -9.8583 0.0658 1.1342 H 0 0 0 0 0 0 -8.6615 0.5326 -0.0674 H 0 0 0 0 0 0 -8.2692 -0.6887 1.1687 H 0 0 0 0 0 0 -6.5340 3.9346 5.1744 H 0 0 0 0 0 0 -6.8709 5.1059 3.8761 H 0 0 0 0 0 0 -8.1549 4.5817 4.9580 H 0 0 0 0 0 0 -0.4212 5.4349 4.3093 H 0 0 0 0 0 0 0.0885 3.8633 4.9523 H 0 0 0 0 0 0 1.0456 4.6676 3.7147 H 0 0 0 0 0 0 -4.1373 1.1738 6.4248 H 0 0 0 0 0 0 -3.0770 2.4576 7.0169 H 0 0 0 0 0 0 -4.6526 2.8597 6.3139 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 21 2 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 19 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 31 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 15 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 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 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01095625 > 6.0579 > 9.64381e-05 > 1 > ZINC01095625-175 $$$$ ZINC01095625 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2991 2.6466 -0.2582 C 0 0 0 0 0 0 -0.6743 2.9120 0.8796 C 0 0 0 0 0 0 -2.0077 2.4186 0.9390 C 0 0 0 0 0 0 -2.8283 2.8050 2.0464 C 0 0 0 0 0 0 -4.2257 2.4564 1.9777 C 0 0 0 0 0 0 -5.2334 3.0036 2.8174 C 0 0 0 0 0 0 -6.5861 2.5925 2.7534 C 0 0 0 0 0 0 -6.9687 1.6260 1.8057 C 0 0 0 0 0 0 -5.9963 1.1374 0.9068 C 0 0 0 0 0 0 -4.6539 1.5619 0.9594 C 0 0 0 0 0 0 -3.8235 1.1105 0.0069 N 0 0 0 0 0 0 -2.4572 0.5142 -1.5886 H 0 0 0 0 0 0 -2.5669 1.5552 -0.0389 C 0 0 0 0 0 0 -1.8739 1.0753 -1.1014 O 0 0 0 0 0 0 -8.2942 1.2401 1.7927 O 0 0 0 0 0 0 -8.7020 0.2534 0.8573 C 0 0 0 0 0 0 -7.5800 3.0903 3.5710 O 0 0 0 0 0 0 -7.2690 4.1494 4.4639 C 0 0 0 0 0 0 -2.1830 3.5041 3.1288 C 0 0 0 0 0 0 -0.8526 3.9548 2.9390 C 0 0 0 0 0 0 -0.1398 3.6882 1.8356 N 0 0 0 0 0 0 -0.0670 4.7407 3.9813 C 0 0 0 0 0 0 -2.7597 3.6646 4.4927 C 0 0 0 0 0 0 -2.8686 4.7414 5.0806 O 0 0 0 0 0 0 -3.1346 2.4856 5.0126 O 0 0 0 0 0 0 -3.6919 2.4439 6.3143 C 0 0 0 0 0 0 0.5391 1.5853 -0.3185 H 0 0 0 0 0 0 1.2371 3.1848 -0.1162 H 0 0 0 0 0 0 -0.1208 2.9742 -1.2090 H 0 0 0 0 0 0 -4.9947 3.7933 3.4998 H 0 0 0 0 0 0 -6.2633 0.4352 0.1333 H 0 0 0 0 0 0 -9.7619 0.0421 0.9981 H 0 0 0 0 0 0 -8.5689 0.5985 -0.1689 H 0 0 0 0 0 0 -8.1579 -0.6813 0.9995 H 0 0 0 0 0 0 -6.5325 3.8420 5.2068 H 0 0 0 0 0 0 -6.9026 5.0276 3.9305 H 0 0 0 0 0 0 -8.1718 4.4433 4.9990 H 0 0 0 0 0 0 -0.5524 5.6948 4.1866 H 0 0 0 0 0 0 0.0166 4.1802 4.9122 H 0 0 0 0 0 0 0.9452 4.9570 3.6368 H 0 0 0 0 0 0 -3.9558 1.4185 6.5724 H 0 0 0 0 0 0 -2.9779 2.8097 7.0533 H 0 0 0 0 0 0 -4.5944 3.0531 6.3717 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 21 2 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 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 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01095625 > -12.7925 > 0.000197383 > 1 > ZINC01095625-176 $$$$ ZINC01101652 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.8330 4.8781 -3.1281 C 0 0 0 0 0 0 5.0735 3.5704 -3.4481 C 0 0 0 0 0 0 5.2405 2.5601 -2.2881 C 0 0 0 0 0 0 4.3720 2.8939 -1.0846 C 0 0 0 0 0 0 3.2542 3.6472 -1.1168 C 0 0 0 0 0 0 2.4358 3.9371 0.1331 C 0 0 2 0 0 0 2.2932 5.0191 0.1697 H 0 0 0 0 0 0 3.2228 3.5350 1.3852 C 0 0 0 0 0 0 4.3561 2.7794 1.2959 C 0 0 0 0 0 0 4.8724 2.3798 0.0857 O 0 0 0 0 0 0 5.1557 2.3319 2.3303 N 0 0 0 0 0 0 2.6376 4.0493 2.6666 C 0 0 0 0 0 0 1.8445 4.9918 2.7187 O 0 0 0 0 0 0 3.0561 3.3937 3.7715 O 0 0 0 0 0 0 2.5426 3.7757 5.0366 C 0 0 0 0 0 0 1.0704 3.2527 0.0749 C 0 0 0 0 0 0 0.9819 1.8338 0.0772 C 0 0 0 0 0 0 -0.2733 1.1864 0.0239 C 0 0 0 0 0 0 -1.4220 1.9903 -0.0316 C 0 0 0 0 0 0 -1.3426 3.3673 -0.0348 C 0 0 0 0 0 0 -0.1090 4.0350 0.0173 C 0 0 0 0 0 0 -2.5919 3.8941 -0.0938 O 0 0 0 0 0 0 -3.4689 2.7984 -0.1318 C 0 0 0 0 0 0 -2.7230 1.6087 -0.0886 O 0 0 0 0 0 0 2.8286 4.2647 -2.3949 C 0 0 0 0 0 0 1.9268 5.0971 -2.4832 O 0 0 0 0 0 0 3.5655 3.8449 -3.6725 C 0 0 0 0 0 0 5.6704 2.9708 -4.7350 C 0 0 0 0 0 0 6.9030 4.6984 -3.0160 H 0 0 0 0 0 0 5.7099 5.6130 -3.9249 H 0 0 0 0 0 0 5.4905 5.3442 -2.2036 H 0 0 0 0 0 0 6.2843 2.4939 -1.9771 H 0 0 0 0 0 0 4.9546 1.5593 -2.6149 H 0 0 0 0 0 0 4.8352 2.4136 3.2876 H 0 0 0 0 0 0 5.9011 1.6711 2.1651 H 0 0 0 0 0 0 2.9711 3.1488 5.8183 H 0 0 0 0 0 0 2.7893 4.8149 5.2583 H 0 0 0 0 0 0 1.4579 3.6627 5.0649 H 0 0 0 0 0 0 1.8814 1.2365 0.1213 H 0 0 0 0 0 0 -0.3510 0.1096 0.0257 H 0 0 0 0 0 0 -0.0693 5.1146 0.0108 H 0 0 0 0 0 0 -4.1421 2.8402 0.7250 H 0 0 0 0 0 0 -4.0526 2.8311 -1.0524 H 0 0 0 0 0 0 3.4271 4.6192 -4.4276 H 0 0 0 0 0 0 3.0726 2.9494 -4.0510 H 0 0 0 0 0 0 5.1686 2.0442 -5.0169 H 0 0 0 0 0 0 5.5764 3.6593 -5.5759 H 0 0 0 0 0 0 6.7306 2.7436 -4.6152 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 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 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 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 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 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 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 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 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 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 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01101652 > 6_R_8_5_16_7 > 48.8285 > 7.92959e-05 > 1 > 6_R_8_5_16_7 > 6_R_8_5_16_7 > ZINC01101652-177 $$$$ ZINC01101653 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.5053 6.0917 1.2540 C 0 0 0 0 0 0 -3.3714 6.0024 -0.2838 C 0 0 0 0 0 0 -2.1114 5.1913 -0.6666 C 0 0 0 0 0 0 -2.2903 3.7015 -0.4251 C 0 0 0 0 0 0 -3.4776 3.0665 -0.3545 C 0 0 0 0 0 0 -3.5850 1.5794 -0.0447 C 0 0 1 0 0 0 -4.2170 1.1513 -0.8249 H 0 0 0 0 0 0 -2.2017 0.9194 -0.1434 C 0 0 0 0 0 0 -1.0672 1.6704 -0.2213 C 0 0 0 0 0 0 -1.0971 3.0442 -0.2587 O 0 0 0 0 0 0 0.2318 1.2037 -0.2852 N 0 0 0 0 0 0 -2.1622 -0.5809 -0.1405 C 0 0 0 0 0 0 -1.1338 -1.2518 -0.0041 O 0 0 0 0 0 0 -3.3770 -1.1410 -0.2975 O 0 0 0 0 0 0 -3.5081 -2.5508 -0.2563 C 0 0 0 0 0 0 -4.2327 1.3444 1.3205 C 0 0 0 0 0 0 -3.5602 1.7438 2.5075 C 0 0 0 0 0 0 -4.1445 1.5330 3.7769 C 0 0 0 0 0 0 -5.4055 0.9192 3.8227 C 0 0 0 0 0 0 -6.0638 0.5310 2.6745 C 0 0 0 0 0 0 -5.5066 0.7302 1.4019 C 0 0 0 0 0 0 -7.2543 -0.0323 3.0015 O 0 0 0 0 0 0 -7.3320 0.0217 4.4026 C 0 0 0 0 0 0 -6.1620 0.6134 4.9069 O 0 0 0 0 0 0 -4.7262 3.8242 -0.6155 C 0 0 0 0 0 0 -5.8395 3.3021 -0.6627 O 0 0 0 0 0 0 -4.6173 5.3270 -0.9096 C 0 0 0 0 0 0 -3.2432 7.4329 -0.8395 C 0 0 0 0 0 0 -2.6454 6.5944 1.6986 H 0 0 0 0 0 0 -4.3939 6.6550 1.5420 H 0 0 0 0 0 0 -3.5802 5.1114 1.7261 H 0 0 0 0 0 0 -1.2386 5.5460 -0.1164 H 0 0 0 0 0 0 -1.8819 5.3205 -1.7252 H 0 0 0 0 0 0 0.4161 0.2125 -0.1619 H 0 0 0 0 0 0 1.0263 1.8214 -0.2093 H 0 0 0 0 0 0 -4.5529 -2.8303 -0.3909 H 0 0 0 0 0 0 -2.9236 -3.0192 -1.0491 H 0 0 0 0 0 0 -3.1712 -2.9431 0.7041 H 0 0 0 0 0 0 -2.5890 2.2142 2.4463 H 0 0 0 0 0 0 -3.6409 1.8321 4.6839 H 0 0 0 0 0 0 -6.0433 0.4263 0.5153 H 0 0 0 0 0 0 -7.4337 -0.9877 4.8026 H 0 0 0 0 0 0 -8.1978 0.6160 4.6967 H 0 0 0 0 0 0 -5.5282 5.8161 -0.5636 H 0 0 0 0 0 0 -4.5978 5.4405 -1.9935 H 0 0 0 0 0 0 -3.1481 7.4348 -1.9262 H 0 0 0 0 0 0 -4.1160 8.0373 -0.5888 H 0 0 0 0 0 0 -2.3666 7.9410 -0.4352 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 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 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 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 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 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 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 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 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 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 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01101653 > 6_S_8_5_16_7 > 48.2383 > 7.84188e-05 > 1 > 6_S_8_5_16_7 > 6_S_8_5_16_7 > ZINC01101653-178 $$$$ ZINC01103267 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.9739 1.5221 -0.2277 C 0 0 0 0 0 0 4.6697 1.8277 -0.3058 C 0 0 0 0 0 0 3.9206 2.6628 0.7117 C 0 0 0 0 0 0 2.8416 3.5276 0.0837 C 0 0 0 0 0 0 3.1010 4.8926 -0.1535 C 0 0 0 0 0 0 2.1153 5.7098 -0.7338 C 0 0 0 0 0 0 0.8716 5.1605 -1.0925 C 0 0 0 0 0 0 0.6065 3.7894 -0.8795 C 0 0 0 0 0 0 1.5887 2.9718 -0.2650 C 0 0 0 0 0 0 1.3814 1.6341 -0.0113 O 0 0 0 0 0 0 0.0413 1.1586 0.0286 C 0 0 1 0 0 0 0.1229 0.0743 -0.0634 H 0 0 0 0 0 0 -0.6198 1.4576 1.3884 C 0 0 0 0 0 0 -2.0292 0.8404 1.4472 C 0 0 0 0 0 0 -2.9284 1.2892 0.2773 C 0 0 0 0 0 0 -2.2271 1.1464 -1.0764 C 0 0 0 0 0 0 -2.8121 0.6843 -2.0538 O 0 0 0 0 0 0 -0.7857 1.6646 -1.1670 C 0 0 1 0 0 0 -0.3341 1.2335 -2.0601 H 0 0 0 0 0 0 -0.7451 3.2072 -1.2832 C 0 0 2 0 0 0 -1.4001 3.6008 -0.5069 H 0 0 0 0 0 0 -1.2998 3.7022 -2.6298 C 0 0 0 0 0 0 -2.4941 4.3280 -2.7615 C 0 0 0 0 0 0 -3.1144 4.8084 -4.0653 C 0 0 0 0 0 0 -2.4818 4.1035 -5.2734 C 0 0 0 0 0 0 -0.9489 4.0839 -5.1712 C 0 0 0 0 0 0 -0.4846 3.4563 -3.8540 C 0 0 0 0 0 0 0.5427 2.7807 -3.8690 O 0 0 0 0 0 0 -3.3231 4.5724 -1.7349 O 0 0 0 0 0 0 6.4460 0.9122 -0.9842 H 0 0 0 0 0 0 6.5870 1.8748 0.5886 H 0 0 0 0 0 0 4.0816 1.4491 -1.1311 H 0 0 0 0 0 0 4.6187 3.2790 1.2791 H 0 0 0 0 0 0 3.4523 1.9900 1.4311 H 0 0 0 0 0 0 4.0592 5.3162 0.1092 H 0 0 0 0 0 0 2.3163 6.7566 -0.9093 H 0 0 0 0 0 0 0.1234 5.7988 -1.5383 H 0 0 0 0 0 0 -0.0041 1.0513 2.1918 H 0 0 0 0 0 0 -0.6711 2.5334 1.5600 H 0 0 0 0 0 0 -2.5042 1.0987 2.3939 H 0 0 0 0 0 0 -1.9471 -0.2477 1.4369 H 0 0 0 0 0 0 -3.2124 2.3342 0.4008 H 0 0 0 0 0 0 -3.8521 0.7104 0.2642 H 0 0 0 0 0 0 -4.1929 4.6408 -4.0702 H 0 0 0 0 0 0 -2.9566 5.8855 -4.1439 H 0 0 0 0 0 0 -2.8489 3.0768 -5.3294 H 0 0 0 0 0 0 -2.7914 4.5902 -6.1986 H 0 0 0 0 0 0 -0.5206 3.5226 -6.0019 H 0 0 0 0 0 0 -0.5488 5.0960 -5.2285 H 0 0 0 0 0 0 -4.1090 4.9658 -2.0838 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 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 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 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 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 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 29 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 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 29 50 1 0 0 0 M END > ZINC01103267 > 11_S_10_18_13_12 > 18_S_16_11_20_19 > 20_S_22_8_18_21 > 22.0144 > 0.00012266 > 1 > 11_S_10_18_13_12 > 18_S_16_11_20_19 > 20_S_22_8_18_21 > 11_S_10_18_13_12 > 18_S_16_11_20_19 > 20_S_22_8_18_21 > ZINC01103267-179 $$$$ ZINC01103337 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.6479 1.1876 5.2404 C 0 0 0 0 0 0 -2.0545 0.6045 5.0537 C 0 0 0 0 0 0 -2.1953 0.0468 3.7540 O 0 0 0 0 0 0 -2.5864 0.8229 2.7123 C 0 0 0 0 0 0 -2.8798 2.0132 2.8457 O 0 0 0 0 0 0 -2.6124 0.1088 1.3935 C 0 0 0 0 0 0 -2.7753 -1.2518 1.2641 C 0 0 0 0 0 0 -2.8209 -1.9011 0.0445 O 0 0 0 0 0 0 -2.7986 -1.1135 -1.0716 C 0 0 0 0 0 0 -2.6241 0.2835 -1.0710 C 0 0 0 0 0 0 -2.6715 0.6277 -2.3923 C 0 0 0 0 0 0 -2.8636 -0.5550 -3.0808 N 0 0 0 0 0 0 -2.9437 -1.6374 -2.2758 N 0 0 0 0 0 0 -2.9382 -0.6403 -4.0855 H 0 0 0 0 0 0 -2.5435 1.9518 -3.0667 C 0 0 0 0 0 0 -2.4290 1.0654 0.1926 C 0 0 2 0 0 0 -3.2194 1.8120 0.2691 H 0 0 0 0 0 0 -1.0612 1.7538 0.1570 C 0 0 0 0 0 0 0.1064 0.9671 0.2600 C 0 0 0 0 0 0 1.3800 1.5617 0.2385 C 0 0 0 0 0 0 1.5066 2.9642 0.1080 C 0 0 0 0 0 0 0.3396 3.7448 -0.0030 C 0 0 0 0 0 0 -0.9513 3.1586 0.0176 C 0 0 0 0 0 0 -2.1141 3.8904 -0.1087 O 0 0 0 0 0 0 -2.0342 5.3049 -0.0190 C 0 0 0 0 0 0 2.7105 3.6343 0.0757 O 0 0 0 0 0 0 3.9040 2.8725 0.1845 C 0 0 0 0 0 0 -2.9401 -2.1694 2.2900 N 0 0 0 0 0 0 -0.5237 1.5838 6.2480 H 0 0 0 0 0 0 0.1171 0.4274 5.0816 H 0 0 0 0 0 0 -0.4632 2.0022 4.5390 H 0 0 0 0 0 0 -2.8168 1.3618 5.2437 H 0 0 0 0 0 0 -2.2186 -0.1887 5.7830 H 0 0 0 0 0 0 -1.4968 2.2507 -3.1268 H 0 0 0 0 0 0 -2.9522 1.9287 -4.0767 H 0 0 0 0 0 0 -3.0755 2.7208 -2.5059 H 0 0 0 0 0 0 0.0245 -0.1064 0.3521 H 0 0 0 0 0 0 2.2421 0.9180 0.3206 H 0 0 0 0 0 0 0.4688 4.8099 -0.1113 H 0 0 0 0 0 0 -3.0411 5.7217 -0.0235 H 0 0 0 0 0 0 -1.5514 5.6205 0.9071 H 0 0 0 0 0 0 -1.4992 5.7277 -0.8702 H 0 0 0 0 0 0 4.7630 3.5422 0.1450 H 0 0 0 0 0 0 3.9487 2.3350 1.1326 H 0 0 0 0 0 0 4.0008 2.1636 -0.6389 H 0 0 0 0 0 0 -2.7486 -1.9009 3.2469 H 0 0 0 0 0 0 -2.9362 -3.1607 2.0952 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 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 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 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 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 > ZINC01103337 > 16_S_6_10_18_17 > 52.6523 > 8.25684e-05 > 1 > 16_S_6_10_18_17 > 16_S_6_10_18_17 > ZINC01103337-180 $$$$ ZINC01106706 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.0174 3.5481 -0.8734 C 0 0 0 0 0 0 -1.4084 2.9483 -0.7213 C 0 0 0 0 0 0 -2.3777 3.5528 -1.1715 O 0 0 0 0 0 0 -1.4711 1.7552 -0.1058 N 0 0 0 0 0 0 -2.6186 0.9689 0.1824 C 0 0 0 0 0 0 -2.4342 -0.4230 0.3385 C 0 0 0 0 0 0 -3.5290 -1.2579 0.6387 C 0 0 0 0 0 0 -4.8119 -0.6996 0.7938 C 0 0 0 0 0 0 -5.0045 0.6886 0.6688 C 0 0 0 0 0 0 -3.9105 1.5224 0.3640 C 0 0 0 0 0 0 -6.2093 -1.7644 1.1539 S 0 0 0 0 0 0 -5.7018 -3.0475 1.6620 O 0 0 0 0 0 0 -7.2075 -0.9903 1.9059 O 0 0 0 0 0 0 -6.8705 -2.0681 -0.4098 N 0 0 2 0 0 0 -6.1691 -2.9415 -1.3563 C 0 0 0 0 0 0 -6.6422 -2.4576 -2.7401 C 0 0 2 0 0 0 -6.8341 -0.9647 -2.4819 C 0 0 0 0 0 0 -7.5786 -1.0210 -1.1516 C 0 0 1 0 0 0 -7.5410 -0.0680 -0.6231 H 0 0 0 0 0 0 -9.0427 -1.4457 -1.3932 C 0 0 0 0 0 0 -9.2096 -2.7934 -2.1640 C 0 0 0 0 0 0 -8.0181 -3.0618 -3.1431 C 0 0 0 0 0 0 -10.5152 -2.7351 -2.9848 C 0 0 0 0 0 0 -9.3799 -3.9647 -1.1669 C 0 0 0 0 0 0 -5.5933 -2.7311 -3.8306 C 0 0 0 0 0 0 0.4560 3.6732 0.1004 H 0 0 0 0 0 0 0.6104 2.9090 -1.4940 H 0 0 0 0 0 0 -0.0779 4.5279 -1.3485 H 0 0 0 0 0 0 -0.5834 1.3428 0.1317 H 0 0 0 0 0 0 -1.4557 -0.8654 0.2204 H 0 0 0 0 0 0 -3.3951 -2.3240 0.7513 H 0 0 0 0 0 0 -5.9903 1.1065 0.8108 H 0 0 0 0 0 0 -4.0817 2.5862 0.2819 H 0 0 0 0 0 0 -5.0940 -2.8054 -1.2384 H 0 0 0 0 0 0 -6.3867 -3.9919 -1.1624 H 0 0 0 0 0 0 -5.8769 -0.4536 -2.3637 H 0 0 0 0 0 0 -7.3932 -0.4542 -3.2674 H 0 0 0 0 0 0 -9.5211 -0.6414 -1.9538 H 0 0 0 0 0 0 -9.5758 -1.4824 -0.4416 H 0 0 0 0 0 0 -8.2704 -2.6497 -4.1212 H 0 0 0 0 0 0 -7.9141 -4.1342 -3.3130 H 0 0 0 0 0 0 -10.6882 -3.6662 -3.5259 H 0 0 0 0 0 0 -11.3815 -2.5633 -2.3444 H 0 0 0 0 0 0 -10.4940 -1.9307 -3.7211 H 0 0 0 0 0 0 -8.5427 -4.0676 -0.4802 H 0 0 0 0 0 0 -10.2666 -3.8285 -0.5469 H 0 0 0 0 0 0 -9.4935 -4.9184 -1.6829 H 0 0 0 0 0 0 -5.4348 -3.8018 -3.9633 H 0 0 0 0 0 0 -5.9047 -2.3206 -4.7916 H 0 0 0 0 0 0 -4.6306 -2.2838 -3.5810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 21 23 1 0 0 0 21 24 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 23 44 1 0 0 0 24 45 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 M END > ZINC01106706 > 16_S_15_17_22_25 > 18_R_14_17_20_19 > 15.4182 > 5.88404e-05 > 1 > 14_R_11_18_15 > 16_S_15_17_22_25 > 18_R_14_17_20_19 > 14_R_11_18_15 > 16_S_15_17_22_25 > 18_R_14_17_20_19 > ZINC01106706-181 $$$$ ZINC01116942 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4645 3.3130 -1.1013 C 0 0 0 0 0 0 3.4949 1.9589 -0.6763 O 0 0 0 0 0 0 2.3067 1.3382 -0.3531 C 0 0 0 0 0 0 1.0596 2.0075 -0.3154 C 0 0 0 0 0 0 -0.1260 1.3189 0.0246 C 0 0 0 0 0 0 -0.0658 -0.0634 0.3347 C 0 0 0 0 0 0 1.1759 -0.7299 0.2839 C 0 0 0 0 0 0 2.3652 -0.0410 -0.0535 C 0 0 0 0 0 0 3.6056 -0.6420 -0.1072 O 0 0 0 0 0 0 3.6924 -2.0421 0.1130 C 0 0 0 0 0 0 -1.2560 -0.8249 0.7507 N 0 3 0 0 0 0 -1.9105 -0.3911 1.6937 O 0 0 0 0 0 0 -1.4633 -1.8972 0.1936 O 0 5 0 0 0 0 -1.4359 2.0471 -0.0197 C 0 0 0 0 0 0 -2.3763 1.5750 -0.6519 O 0 0 0 0 0 0 -1.4554 3.1816 0.6971 N 0 0 0 0 0 0 -2.4985 4.1256 0.8344 C 0 0 0 0 0 0 -3.5469 4.2167 0.0102 N 0 0 0 0 0 0 -4.4049 5.2540 0.3756 C 0 0 0 0 0 0 -3.9834 5.9639 1.4695 C 0 0 0 0 0 0 -2.4741 5.3565 2.0931 S 0 0 0 0 0 0 -4.7174 7.1230 2.0571 C 0 0 0 0 0 0 -5.7763 7.6728 1.0782 C 0 0 0 0 0 0 -6.5642 6.5431 0.3745 C 0 0 0 0 0 0 -5.6503 5.5647 -0.3979 C 0 0 0 0 0 0 2.8405 3.4401 -1.9870 H 0 0 0 0 0 0 3.1094 3.9721 -0.3082 H 0 0 0 0 0 0 4.4744 3.6288 -1.3630 H 0 0 0 0 0 0 0.9884 3.0532 -0.5730 H 0 0 0 0 0 0 1.1853 -1.7816 0.5258 H 0 0 0 0 0 0 3.0951 -2.5985 -0.6107 H 0 0 0 0 0 0 4.7286 -2.3596 -0.0027 H 0 0 0 0 0 0 3.3784 -2.3071 1.1234 H 0 0 0 0 0 0 -0.6334 3.3653 1.2460 H 0 0 0 0 0 0 -5.2068 6.7985 2.9760 H 0 0 0 0 0 0 -4.0196 7.9121 2.3392 H 0 0 0 0 0 0 -6.4531 8.3510 1.5992 H 0 0 0 0 0 0 -5.2758 8.2690 0.3137 H 0 0 0 0 0 0 -7.1046 5.9822 1.1382 H 0 0 0 0 0 0 -7.3212 6.9545 -0.2936 H 0 0 0 0 0 0 -6.1952 4.6500 -0.6343 H 0 0 0 0 0 0 -5.3738 6.0093 -1.3542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 21 1 0 0 0 17 18 2 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 20 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC01116942 > -5.39844 > 5.67424e-05 > 1 > ZINC01116942-182 $$$$ ZINC01136735 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -7.5123 0.6100 7.5312 C 0 0 0 0 0 0 -6.1754 0.1499 6.9497 C 0 0 0 0 0 0 -6.2595 0.2129 5.5321 O 0 0 0 0 0 0 -5.0451 0.0994 4.9019 C 0 0 0 0 0 0 -4.5277 -1.1877 4.6618 C 0 0 0 0 0 0 -3.2916 -1.3489 4.0176 C 0 0 0 0 0 0 -2.5697 -0.2183 3.5984 C 0 0 0 0 0 0 -3.0764 1.0851 3.8133 C 0 0 0 0 0 0 -4.3352 1.2440 4.4606 C 0 0 0 0 0 0 -4.9207 2.5768 4.6667 N 0 3 0 0 0 0 -5.2014 3.2329 3.6687 O 0 0 0 0 0 0 -5.0689 2.9692 5.8193 O 0 5 0 0 0 0 -2.2411 2.2864 3.3505 C 0 0 1 0 0 0 -2.7149 3.2354 3.5934 H 0 0 0 0 0 0 -0.8481 2.3110 3.9835 C 0 0 0 0 0 0 0.2389 2.0134 3.2201 C 0 0 0 0 0 0 0.0612 1.6545 1.8507 N 0 0 0 0 0 0 -1.0956 1.8916 1.1694 C 0 0 0 0 0 0 -1.2230 1.7494 -0.0418 O 0 0 0 0 0 0 -2.1350 2.3122 1.8967 N 0 0 0 0 0 0 1.1628 1.0151 1.1098 C 0 0 0 0 0 0 1.6922 2.0842 3.7111 C 0 0 0 0 0 0 -0.7691 2.6612 5.4398 C 0 0 0 0 0 0 0.2060 2.4576 6.1639 O 0 0 0 0 0 0 -1.9160 3.1895 5.9063 O 0 0 0 0 0 0 -2.0220 3.5412 7.2760 C 0 0 0 0 0 0 -5.2464 -2.2802 5.0420 O 0 0 0 0 0 0 -8.3303 -0.0223 7.1858 H 0 0 0 0 0 0 -7.4973 0.5747 8.6206 H 0 0 0 0 0 0 -7.7321 1.6358 7.2334 H 0 0 0 0 0 0 -5.9580 -0.8690 7.2725 H 0 0 0 0 0 0 -5.3714 0.7859 7.3246 H 0 0 0 0 0 0 -2.9013 -2.3407 3.8379 H 0 0 0 0 0 0 -1.6196 -0.3632 3.1042 H 0 0 0 0 0 0 -2.9674 2.5209 1.3667 H 0 0 0 0 0 0 1.7342 0.3342 1.7409 H 0 0 0 0 0 0 1.8351 1.7698 0.7006 H 0 0 0 0 0 0 0.8132 0.4065 0.2732 H 0 0 0 0 0 0 2.4384 2.1521 2.9221 H 0 0 0 0 0 0 1.8480 2.9798 4.3125 H 0 0 0 0 0 0 1.9250 1.2174 4.3304 H 0 0 0 0 0 0 -1.2749 4.2892 7.5448 H 0 0 0 0 0 0 -3.0091 3.9571 7.4777 H 0 0 0 0 0 0 -1.8841 2.6666 7.9130 H 0 0 0 0 0 0 -6.1130 -2.0219 5.3243 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 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 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 22 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 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC01136735 > 13_S_20_15_8_14 > 32.949 > 4.59007e-05 > 1 > 13_S_20_15_8_14 > 13_S_20_15_8_14 > ZINC01136735-183 $$$$ ZINC01139888 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8904 4.7677 5.9656 C 0 0 0 0 0 0 2.1441 4.1706 4.7027 O 0 0 0 0 0 0 1.2869 4.4606 3.6641 C 0 0 0 0 0 0 0.1617 5.3106 3.7702 C 0 0 0 0 0 0 -0.6591 5.5488 2.6520 C 0 0 0 0 0 0 -0.3774 4.9468 1.4011 C 0 0 0 0 0 0 0.7479 4.0949 1.2932 C 0 0 0 0 0 0 1.5644 3.8622 2.4222 C 0 0 0 0 0 0 1.1073 3.4190 -0.0357 C 0 0 1 0 0 0 0.3780 3.6766 -0.8046 H 0 0 0 0 0 0 2.4563 3.9014 -0.5556 C 0 0 0 0 0 0 3.5264 3.0832 -0.6419 C 0 0 0 0 0 0 4.9019 3.4867 -1.1470 C 0 0 0 0 0 0 4.8393 4.7563 -2.0100 C 0 0 0 0 0 0 3.9717 5.8397 -1.3500 C 0 0 0 0 0 0 2.5747 5.3086 -1.0164 C 0 0 0 0 0 0 1.6190 6.0701 -1.1518 O 0 0 0 0 0 0 3.4610 1.7534 -0.3107 O 0 0 0 0 0 0 2.2502 1.1640 -0.0367 C 0 0 0 0 0 0 1.1010 1.8901 0.0838 C 0 0 0 0 0 0 -0.2525 1.2961 0.3358 C 0 0 0 0 0 0 -1.3092 1.8621 0.0502 O 0 0 0 0 0 0 -0.2201 0.0703 0.9048 O 0 0 0 0 0 0 -1.4416 -0.5762 1.2201 C 0 0 0 0 0 0 2.3948 -0.2073 0.0586 N 0 0 0 0 0 0 -1.1499 5.1425 0.2767 O 0 0 0 0 0 0 -2.1819 6.1144 0.3210 C 0 0 0 0 0 0 2.6521 4.4453 6.6753 H 0 0 0 0 0 0 1.9335 5.8562 5.9076 H 0 0 0 0 0 0 0.9207 4.4641 6.3623 H 0 0 0 0 0 0 -0.0967 5.7936 4.6993 H 0 0 0 0 0 0 -1.5080 6.2011 2.7823 H 0 0 0 0 0 0 2.4229 3.2119 2.3388 H 0 0 0 0 0 0 5.3427 2.6638 -1.7114 H 0 0 0 0 0 0 5.5418 3.6539 -0.2798 H 0 0 0 0 0 0 4.4233 4.5111 -2.9888 H 0 0 0 0 0 0 5.8448 5.1368 -2.1912 H 0 0 0 0 0 0 3.8770 6.7044 -2.0072 H 0 0 0 0 0 0 4.4340 6.1881 -0.4265 H 0 0 0 0 0 0 -2.0389 -0.7372 0.3216 H 0 0 0 0 0 0 -1.2440 -1.5454 1.6772 H 0 0 0 0 0 0 -2.0252 0.0201 1.9229 H 0 0 0 0 0 0 1.6357 -0.7595 0.4384 H 0 0 0 0 0 0 3.3133 -0.6222 0.1176 H 0 0 0 0 0 0 -2.9660 5.8298 1.0234 H 0 0 0 0 0 0 -1.7924 7.0980 0.5870 H 0 0 0 0 0 0 -2.6375 6.1965 -0.6656 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 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 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 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 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 40 1 0 0 0 24 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 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01139888 > 9_S_20_11_7_10 > 32.3728 > 9.21376e-05 > 1 > 9_S_20_11_7_10 > 9_S_20_11_7_10 > ZINC01139888-184 $$$$ ZINC01139890 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.2792 3.7893 6.2653 C 0 0 0 0 0 0 -2.4599 3.3839 4.9166 O 0 0 0 0 0 0 -1.5675 3.8470 3.9749 C 0 0 0 0 0 0 -0.4741 4.6971 4.2602 C 0 0 0 0 0 0 0.3869 5.1203 3.2304 C 0 0 0 0 0 0 0.1779 4.7075 1.8916 C 0 0 0 0 0 0 -0.9156 3.8558 1.6042 C 0 0 0 0 0 0 -1.7729 3.4366 2.6458 C 0 0 0 0 0 0 -1.1967 3.3800 0.1737 C 0 0 2 0 0 0 -0.4428 3.7675 -0.5126 H 0 0 0 0 0 0 -2.5357 3.9039 -0.3315 C 0 0 0 0 0 0 -3.5760 3.0835 -0.5899 C 0 0 0 0 0 0 -4.9399 3.5266 -1.0935 C 0 0 0 0 0 0 -4.8781 4.9129 -1.7528 C 0 0 0 0 0 0 -4.0728 5.9043 -0.8977 C 0 0 0 0 0 0 -2.6763 5.3614 -0.5816 C 0 0 0 0 0 0 -1.7389 6.1566 -0.5561 O 0 0 0 0 0 0 -3.4851 1.7208 -0.4587 O 0 0 0 0 0 0 -2.2701 1.1250 -0.2189 C 0 0 0 0 0 0 -1.1496 1.8512 0.0631 C 0 0 0 0 0 0 0.2089 1.2575 0.2872 C 0 0 0 0 0 0 1.2596 1.8844 0.1398 O 0 0 0 0 0 0 0.1887 -0.0406 0.6641 O 0 0 0 0 0 0 1.4143 -0.6987 0.9366 C 0 0 0 0 0 0 -2.3775 -0.2479 -0.3370 N 0 0 0 0 0 0 0.9921 5.0884 0.8469 O 0 0 0 0 0 0 1.9916 6.0662 1.0850 C 0 0 0 0 0 0 -3.0609 3.3460 6.8819 H 0 0 0 0 0 0 -1.3189 3.4518 6.6575 H 0 0 0 0 0 0 -2.3524 4.8727 6.3689 H 0 0 0 0 0 0 -0.2708 5.0403 5.2623 H 0 0 0 0 0 0 1.2093 5.7649 3.4969 H 0 0 0 0 0 0 -2.6071 2.7866 2.4254 H 0 0 0 0 0 0 -5.3309 2.7883 -1.7948 H 0 0 0 0 0 0 -5.6215 3.5462 -0.2422 H 0 0 0 0 0 0 -4.4129 4.8280 -2.7364 H 0 0 0 0 0 0 -5.8858 5.2930 -1.9224 H 0 0 0 0 0 0 -3.9758 6.8601 -1.4129 H 0 0 0 0 0 0 -4.5849 6.0985 0.0446 H 0 0 0 0 0 0 1.9488 -0.2020 1.7476 H 0 0 0 0 0 0 1.2263 -1.7302 1.2337 H 0 0 0 0 0 0 2.0545 -0.7085 0.0535 H 0 0 0 0 0 0 -1.6193 -0.8333 -0.0085 H 0 0 0 0 0 0 -3.2848 -0.6881 -0.3842 H 0 0 0 0 0 0 2.4868 6.3068 0.1445 H 0 0 0 0 0 0 1.5616 6.9891 1.4765 H 0 0 0 0 0 0 2.7527 5.6972 1.7733 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 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 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 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 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 40 1 0 0 0 24 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 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01139890 > 9_R_20_11_7_10 > 32.3728 > 6.28059e-05 > 1 > 9_R_20_11_7_10 > 9_R_20_11_7_10 > ZINC01139890-185 $$$$ ZINC01155976 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.9558 0.5054 -2.2433 C 0 0 0 0 0 0 -2.7073 1.4415 -1.2059 O 0 0 0 0 0 0 -1.4159 1.8897 -1.0195 C 0 0 0 0 0 0 -0.3274 1.5078 -1.8416 C 0 0 0 0 0 0 0.9648 2.0043 -1.5949 C 0 0 0 0 0 0 1.1990 2.8804 -0.5164 C 0 0 0 0 0 0 0.1148 3.2732 0.2932 C 0 0 0 0 0 0 -1.1935 2.7820 0.0543 C 0 0 0 0 0 0 -2.2901 3.1275 0.8178 O 0 0 0 0 0 0 -2.1025 4.0027 1.9190 C 0 0 0 0 0 0 2.5333 3.4421 -0.2421 C 0 0 0 0 0 0 3.7335 2.8225 -0.0804 C 0 0 0 0 0 0 3.9072 1.3641 -0.0278 C 0 0 0 0 0 0 3.0085 0.5288 -0.0840 O 0 0 0 0 0 0 5.1564 0.9185 0.0994 N 0 0 0 0 0 0 6.2715 1.6431 0.2137 C 0 0 0 0 0 0 7.3351 1.0377 0.3208 O 0 0 0 0 0 0 6.1569 3.0052 0.2114 N 0 0 0 0 0 0 4.9474 3.6445 0.0967 C 0 0 0 0 0 0 4.8689 4.8782 0.1296 O 0 0 0 0 0 0 7.3996 3.8360 0.3482 C 0 0 0 0 0 0 8.3908 3.6164 -0.8296 C 0 0 0 0 0 0 9.4190 4.7506 -0.9873 C 0 0 0 0 0 0 10.6951 4.6067 -0.1397 C 0 0 0 0 0 0 10.5078 4.0819 1.2941 C 0 0 0 0 0 0 9.2512 4.5905 2.0185 C 0 0 0 0 0 0 8.0198 3.7046 1.7633 C 0 0 0 0 0 0 -2.3822 -0.4112 -2.0996 H 0 0 0 0 0 0 -4.0120 0.2368 -2.2382 H 0 0 0 0 0 0 -2.7282 0.9269 -3.2232 H 0 0 0 0 0 0 -0.4569 0.8321 -2.6721 H 0 0 0 0 0 0 1.7772 1.6997 -2.2381 H 0 0 0 0 0 0 0.3103 3.9570 1.1042 H 0 0 0 0 0 0 -1.4151 3.5795 2.6525 H 0 0 0 0 0 0 -1.7349 4.9774 1.5955 H 0 0 0 0 0 0 -3.0587 4.1610 2.4176 H 0 0 0 0 0 0 2.5256 4.5234 -0.2477 H 0 0 0 0 0 0 5.2739 -0.0817 0.1238 H 0 0 0 0 0 0 7.1532 4.8946 0.2776 H 0 0 0 0 0 0 8.9115 2.6612 -0.7571 H 0 0 0 0 0 0 7.8144 3.5720 -1.7546 H 0 0 0 0 0 0 8.9474 5.7122 -0.7809 H 0 0 0 0 0 0 9.7220 4.8067 -2.0336 H 0 0 0 0 0 0 11.1887 5.5787 -0.1030 H 0 0 0 0 0 0 11.3944 3.9459 -0.6539 H 0 0 0 0 0 0 11.3901 4.3610 1.8717 H 0 0 0 0 0 0 10.5065 2.9908 1.2865 H 0 0 0 0 0 0 9.0486 5.6340 1.7738 H 0 0 0 0 0 0 9.4520 4.5726 3.0905 H 0 0 0 0 0 0 7.2570 3.9734 2.4954 H 0 0 0 0 0 0 8.2866 2.6720 1.9879 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 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 19 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 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 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 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 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01155976 > 8.75044 > 7.67893e-05 > 1 > ZINC01155976-186 $$$$ ZINC01252965 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.7172 5.3745 0.1946 C 0 0 0 0 0 0 -2.6905 3.8358 0.1234 C 0 0 0 0 0 0 -1.2848 3.2229 0.0698 C 0 0 0 0 0 0 -0.2270 3.9704 0.0973 N 0 0 0 0 0 0 1.0362 3.3580 0.0385 C 0 0 0 0 0 0 1.1723 1.9466 -0.0501 C 0 0 0 0 0 0 2.4844 1.3933 -0.1107 C 0 0 0 0 0 0 3.6109 2.1385 -0.0895 N 0 0 0 0 0 0 3.4349 3.4869 -0.0061 C 0 0 0 0 0 0 2.1897 4.1844 0.0657 C 0 0 0 0 0 0 2.3825 5.6232 0.1512 C 0 0 0 0 0 0 3.7137 5.9545 0.1246 C 0 0 0 0 0 0 4.7935 4.5974 0.0231 S 0 0 0 0 0 0 4.2322 7.3540 0.2019 C 0 0 0 0 0 0 3.1738 8.2467 -0.1612 O 0 0 0 0 0 0 1.9209 8.0930 0.5168 C 0 0 0 0 0 0 1.3282 6.6880 0.2291 C 0 0 0 0 0 0 2.0852 8.3407 2.0293 C 0 0 0 0 0 0 1.0211 9.1826 -0.0844 C 0 0 0 0 0 0 2.7653 -0.0986 -0.2078 C 0 0 0 0 0 0 -0.0941 1.1218 -0.0753 C 0 0 0 0 0 0 -0.0797 -0.1095 -0.1495 O 0 0 0 0 0 0 -1.2544 1.8151 -0.0073 N 0 0 0 0 0 0 -2.4458 1.0748 -0.0169 N 0 0 0 0 0 0 -2.2069 5.7407 1.0865 H 0 0 0 0 0 0 -2.2327 5.8210 -0.6749 H 0 0 0 0 0 0 -3.7424 5.7434 0.2262 H 0 0 0 0 0 0 -3.2472 3.5182 -0.7591 H 0 0 0 0 0 0 -3.2175 3.4378 0.9910 H 0 0 0 0 0 0 4.6044 7.5745 1.2024 H 0 0 0 0 0 0 5.0644 7.4929 -0.4883 H 0 0 0 0 0 0 0.5743 6.4399 0.9768 H 0 0 0 0 0 0 0.7997 6.7049 -0.7249 H 0 0 0 0 0 0 2.5796 9.2932 2.2211 H 0 0 0 0 0 0 1.1172 8.3640 2.5303 H 0 0 0 0 0 0 2.6716 7.5570 2.5088 H 0 0 0 0 0 0 0.9283 9.0653 -1.1645 H 0 0 0 0 0 0 0.0179 9.1509 0.3412 H 0 0 0 0 0 0 1.4305 10.1763 0.0993 H 0 0 0 0 0 0 2.3216 -0.5146 -1.1124 H 0 0 0 0 0 0 3.8356 -0.3068 -0.2428 H 0 0 0 0 0 0 2.3580 -0.6233 0.6565 H 0 0 0 0 0 0 -2.2330 0.1779 -0.4555 H 0 0 0 0 0 0 -2.7086 0.8745 0.9455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 23 1 0 0 0 3 4 2 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 21 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 17 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 30 1 0 0 0 14 31 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 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01252965 > 19.285 > 7.93926e-05 > 1 > ZINC01252965-187 $$$$ ZINC01255771 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.6711 5.1557 -5.9808 C 0 0 0 0 0 0 -0.5805 4.5614 -4.5694 C 0 0 2 0 0 0 -1.3111 5.0789 -3.9453 H 0 0 0 0 0 0 0.8127 4.7747 -3.9568 C 0 0 0 0 0 0 0.8943 4.1137 -2.5717 C 0 0 1 0 0 0 0.2045 4.6351 -1.9071 H 0 0 0 0 0 0 0.4565 2.6387 -2.6676 C 0 0 0 0 0 0 -0.8898 2.4930 -3.2212 N 0 0 0 0 0 0 -0.9339 3.0618 -4.5674 C 0 0 0 0 0 0 -1.8768 1.6372 -2.7359 C 0 0 0 0 0 0 -2.5226 0.7718 -3.5206 N 0 0 0 0 0 0 -3.3834 0.1359 -2.6385 C 0 0 0 0 0 0 -3.2500 0.6376 -1.3882 C 0 0 0 0 0 0 -2.2756 1.6348 -1.4345 N 0 0 0 0 0 0 -1.8509 2.4981 -0.3367 C 0 0 0 0 0 0 -0.9347 1.8006 0.6513 C 0 0 0 0 0 0 0.2617 2.2671 1.0408 C 0 0 0 0 0 0 -4.0592 0.1594 -0.2674 C 0 0 0 0 0 0 -3.9608 0.5999 0.8750 O 0 0 0 0 0 0 -4.9248 -0.8143 -0.6054 N 0 0 0 0 0 0 -5.5048 -1.1775 0.1314 H 0 0 0 0 0 0 -5.1065 -1.3628 -1.8348 C 0 0 0 0 0 0 -5.9440 -2.2504 -1.9841 O 0 0 0 0 0 0 -4.3366 -0.8934 -2.8654 N 0 0 0 0 0 0 -4.4938 -1.4469 -4.2111 C 0 0 0 0 0 0 2.3016 4.2414 -1.9741 C 0 0 0 0 0 0 -1.6719 5.0297 -6.3949 H 0 0 0 0 0 0 -0.4507 6.2234 -5.9732 H 0 0 0 0 0 0 0.0325 4.6742 -6.6607 H 0 0 0 0 0 0 1.5708 4.3461 -4.6139 H 0 0 0 0 0 0 1.0308 5.8404 -3.8791 H 0 0 0 0 0 0 0.5126 2.1588 -1.6924 H 0 0 0 0 0 0 1.1512 2.0864 -3.3024 H 0 0 0 0 0 0 -0.2560 2.5039 -5.2152 H 0 0 0 0 0 0 -1.9336 2.9241 -4.9830 H 0 0 0 0 0 0 -2.7389 2.8426 0.1935 H 0 0 0 0 0 0 -1.3822 3.3962 -0.7356 H 0 0 0 0 0 0 -1.2964 0.8696 1.0648 H 0 0 0 0 0 0 0.8653 1.7228 1.7527 H 0 0 0 0 0 0 0.6545 3.1977 0.6582 H 0 0 0 0 0 0 -4.3259 -2.5246 -4.2031 H 0 0 0 0 0 0 -5.5035 -1.2642 -4.5808 H 0 0 0 0 0 0 -3.7955 -1.0107 -4.9256 H 0 0 0 0 0 0 2.5938 5.2874 -1.8773 H 0 0 0 0 0 0 2.3519 3.7931 -0.9819 H 0 0 0 0 0 0 3.0446 3.7449 -2.5993 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 24 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 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 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 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01255771 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > -31.9918 > 9.78544e-05 > 1 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > ZINC01255771-188 $$$$ ZINC01318255 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -1.4919 1.6281 -4.9614 C 0 0 0 0 0 0 -0.5184 0.4300 -5.0090 C 0 0 1 0 0 0 -1.2533 -0.7507 -5.7140 C 0 0 0 0 0 0 -1.4145 -0.5699 -7.2293 C 0 0 0 0 0 0 -0.0608 -0.3115 -7.8769 C 0 0 0 0 0 0 0.1699 -0.7591 -8.9970 O 0 0 0 0 0 0 0.9084 0.4972 -7.1299 C 0 0 0 0 0 0 0.6991 0.8639 -5.8471 C 0 0 0 0 0 0 1.6927 1.7616 -5.1332 C 0 0 0 0 0 0 2.2037 1.0948 -3.8570 C 0 0 0 0 0 0 1.0627 0.7600 -2.8740 C 0 0 2 0 0 0 1.4992 0.0740 -2.1468 H 0 0 0 0 0 0 -0.0386 -0.0656 -3.5882 C 0 0 1 0 0 0 0.4673 -1.0089 -3.8024 H 0 0 0 0 0 0 -1.1315 -0.4476 -2.5688 C 0 0 0 0 0 0 -1.7132 0.7491 -1.8033 C 0 0 0 0 0 0 -0.6699 1.6713 -1.1248 C 0 0 2 0 0 0 0.5502 1.9789 -2.0439 C 0 0 1 0 0 0 0.3166 2.7978 -2.7219 H 0 0 0 0 0 0 1.6103 2.4350 -1.0295 C 0 0 0 0 0 0 1.4121 1.5337 0.1903 C 0 0 0 0 0 0 -0.0749 1.1006 0.1743 C 0 0 1 0 0 0 -0.1615 0.0167 0.2607 H 0 0 0 0 0 0 -0.9044 1.7891 1.2761 C 0 0 2 0 0 0 -1.0869 3.0675 0.7801 O 0 0 0 0 0 0 -1.3746 2.9586 -0.6117 C 0 0 0 0 0 0 -0.2777 1.8817 2.6827 C 0 0 0 0 0 0 -1.2831 1.9482 3.6897 O 0 0 0 0 0 0 -2.1278 1.1240 1.4504 O 0 0 0 0 0 0 -1.1328 2.4345 -4.3271 H 0 0 0 0 0 0 -1.6400 2.0554 -5.9535 H 0 0 0 0 0 0 -2.4800 1.3360 -4.6093 H 0 0 0 0 0 0 -0.7072 -1.6820 -5.5546 H 0 0 0 0 0 0 -2.2370 -0.9139 -5.2744 H 0 0 0 0 0 0 -1.8610 -1.4592 -7.6745 H 0 0 0 0 0 0 -2.0746 0.2676 -7.4522 H 0 0 0 0 0 0 1.7879 0.8226 -7.6642 H 0 0 0 0 0 0 2.5345 1.9911 -5.7878 H 0 0 0 0 0 0 1.2168 2.7150 -4.9042 H 0 0 0 0 0 0 2.7163 0.1712 -4.1303 H 0 0 0 0 0 0 2.9663 1.7212 -3.3990 H 0 0 0 0 0 0 -0.6976 -1.1333 -1.8401 H 0 0 0 0 0 0 -1.9358 -1.0091 -3.0415 H 0 0 0 0 0 0 -2.4120 0.3751 -1.0545 H 0 0 0 0 0 0 -2.3301 1.3464 -2.4676 H 0 0 0 0 0 0 1.4116 3.4690 -0.7432 H 0 0 0 0 0 0 2.6358 2.4107 -1.3924 H 0 0 0 0 0 0 1.7443 2.0358 1.0960 H 0 0 0 0 0 0 2.0367 0.6460 0.0876 H 0 0 0 0 0 0 -1.0549 3.8603 -1.1341 H 0 0 0 0 0 0 -2.4581 2.8954 -0.7246 H 0 0 0 0 0 0 0.3251 0.9896 2.8603 H 0 0 0 0 0 0 0.3791 2.7514 2.7374 H 0 0 0 0 0 0 -0.8736 2.2096 4.5018 H 0 0 0 0 0 0 -2.3444 1.3322 2.3587 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 8 1 0 0 0 2 13 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 6 2 0 0 0 5 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 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 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 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 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 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 29 1 0 0 0 25 26 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 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01318255 > 2_S_8_13_3_1 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_26_22_18_16 > 18_S_17_11_20_19 > 22_R_24_17_21_23 > 24_S_25_29_27_22 > 57.7121 > 0.000105724 > 1 > 2_S_8_13_3_1 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_26_22_18_16 > 18_S_17_11_20_19 > 22_R_24_17_21_23 > 24_S_25_29_27_22 > 2_S_8_13_3_1 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_S_26_22_18_16 > 18_S_17_11_20_19 > 22_R_24_17_21_23 > 24_S_25_29_27_22 > ZINC01318255-189 $$$$ ZINC01318473 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.9155 -3.5787 0.2560 C 0 0 0 0 0 0 -1.3521 -3.7861 1.6915 C 0 0 1 0 0 0 -2.5559 -3.7292 2.6787 C 0 0 0 0 0 0 -3.5553 -4.8899 2.5080 C 0 0 0 0 0 0 -2.8445 -6.2463 2.6286 C 0 0 2 0 0 0 -2.4811 -6.3748 3.6497 H 0 0 0 0 0 0 -1.6573 -6.3508 1.6587 C 0 0 0 0 0 0 -0.6696 -5.1799 1.8510 C 0 0 1 0 0 0 -0.3170 -5.2548 2.8806 H 0 0 0 0 0 0 0.5745 -5.3255 0.9571 C 0 0 0 0 0 0 1.5987 -4.2262 1.2612 C 0 0 0 0 0 0 0.9916 -2.8131 1.1241 C 0 0 1 0 0 0 0.7190 -2.7264 0.0734 H 0 0 0 0 0 0 -0.3068 -2.6414 1.9695 C 0 0 2 0 0 0 -0.7816 -1.7155 1.6432 H 0 0 0 0 0 0 0.0630 -2.4044 3.4570 C 0 0 0 0 0 0 0.9839 -1.1821 3.6568 C 0 0 1 0 0 0 1.2487 -1.1214 4.7139 H 0 0 0 0 0 0 2.3027 -1.2547 2.8219 C 0 0 1 0 0 0 2.0310 -1.6822 1.3530 C 0 0 2 0 0 0 2.9803 -2.0082 0.9242 H 0 0 0 0 0 0 1.6754 -0.3902 0.5990 C 0 0 0 0 0 0 2.3273 0.7644 1.3655 C 0 0 0 0 0 0 2.9467 0.1664 2.6503 C 0 0 2 0 0 0 2.6766 0.7925 3.5011 H 0 0 0 0 0 0 4.4864 0.1928 2.5756 C 0 0 0 0 0 0 5.1036 -0.0086 1.5280 O 0 0 0 0 0 0 5.0538 0.4215 3.7691 O 0 0 0 0 0 0 6.4665 0.4571 3.8606 C 0 0 0 0 0 0 3.2459 -2.2495 3.5560 C 0 0 0 0 0 0 0.2144 -0.0202 3.4028 O 0 0 0 0 0 0 -3.7591 -7.2828 2.3501 O 0 0 0 0 0 0 -1.1498 -3.6087 -0.5154 H 0 0 0 0 0 0 -2.6460 -4.3312 -0.0323 H 0 0 0 0 0 0 -2.4120 -2.6121 0.1669 H 0 0 0 0 0 0 -3.0756 -2.7746 2.5879 H 0 0 0 0 0 0 -2.2071 -3.7927 3.7076 H 0 0 0 0 0 0 -4.0726 -4.8148 1.5518 H 0 0 0 0 0 0 -4.3321 -4.8096 3.2690 H 0 0 0 0 0 0 -2.0124 -6.3861 0.6288 H 0 0 0 0 0 0 -1.1421 -7.2974 1.8260 H 0 0 0 0 0 0 0.2989 -5.3034 -0.0972 H 0 0 0 0 0 0 1.0373 -6.2991 1.1230 H 0 0 0 0 0 0 2.4498 -4.3313 0.5872 H 0 0 0 0 0 0 1.9863 -4.3914 2.2618 H 0 0 0 0 0 0 -0.8263 -2.2317 4.0589 H 0 0 0 0 0 0 0.5270 -3.2981 3.8705 H 0 0 0 0 0 0 0.5969 -0.2337 0.5776 H 0 0 0 0 0 0 2.0117 -0.4286 -0.4377 H 0 0 0 0 0 0 1.5722 1.5050 1.6300 H 0 0 0 0 0 0 3.0520 1.2865 0.7388 H 0 0 0 0 0 0 6.7682 0.6548 4.8890 H 0 0 0 0 0 0 6.8991 -0.4964 3.5547 H 0 0 0 0 0 0 6.8769 1.2444 3.2268 H 0 0 0 0 0 0 2.7531 -3.1755 3.8373 H 0 0 0 0 0 0 4.1090 -2.5242 2.9487 H 0 0 0 0 0 0 3.6191 -1.8196 4.4860 H 0 0 0 0 0 0 -0.5418 -0.0233 3.9683 H 0 0 0 0 0 0 -4.4534 -7.2626 2.9914 H 0 0 0 0 0 0 1 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 14 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 32 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 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 11 45 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 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 1 0 0 0 23 50 1 0 0 0 23 51 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 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC01318473 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_S_20_14_11_13 > 14_S_2_12_16_15 > 17_S_31_19_16_18 > 19_S_17_24_20_30 > 20_R_19_12_22_21 > 24_S_26_19_23_25 > 45.7573 > 0.00011966 > 1 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_S_20_14_11_13 > 14_S_2_12_16_15 > 17_S_31_19_16_18 > 19_S_17_24_20_30 > 20_R_19_12_22_21 > 24_S_26_19_23_25 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_S_20_14_11_13 > 14_S_2_12_16_15 > 17_S_31_19_16_18 > 19_S_17_24_20_30 > 20_R_19_12_22_21 > 24_S_26_19_23_25 > ZINC01318473-190 $$$$ ZINC01318524 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 0.6856 3.7705 5.2593 C 0 0 0 0 0 0 1.1913 2.3118 5.1097 C 0 0 1 0 0 0 -0.0089 1.3790 4.7902 C 0 0 0 0 0 0 -0.6037 1.6218 3.3970 C 0 0 0 0 0 0 0.4504 1.5124 2.2639 C 0 0 2 0 0 0 0.6551 0.4481 2.1493 H 0 0 0 0 0 0 1.7630 2.2610 2.5352 C 0 0 1 0 0 0 2.2674 2.1653 4.0067 C 0 0 2 0 0 0 3.0038 2.9587 4.1477 H 0 0 0 0 0 0 2.9800 0.8410 4.3552 C 0 0 0 0 0 0 2.7885 0.6069 5.8600 C 0 0 0 0 0 0 1.9222 1.7731 6.3806 C 0 0 1 0 0 0 1.1926 1.3957 7.0977 H 0 0 0 0 0 0 2.7761 2.8103 7.1433 C 0 0 0 0 0 0 3.9683 3.0007 6.8954 O 0 0 0 0 0 0 2.0700 3.4714 8.0718 O 0 0 0 0 0 0 2.7125 4.4753 8.8365 C 0 0 0 0 0 0 2.8608 1.7915 1.5404 C 0 0 0 0 0 0 2.4840 2.0202 0.0674 C 0 0 0 0 0 0 1.0056 1.6731 -0.2304 C 0 0 1 0 0 0 0.0524 2.1702 0.9244 C 0 0 1 0 0 0 -1.4427 1.9617 0.5414 C 0 0 0 0 0 0 -1.8407 2.5436 -0.8256 C 0 0 0 0 0 0 -0.8905 2.1039 -1.9305 C 0 0 0 0 0 0 -1.3028 1.7609 -3.0360 O 0 0 0 0 0 0 0.6047 2.1983 -1.6325 C 0 0 0 0 0 0 0.3999 3.6575 1.2539 C 0 0 2 0 0 0 0.7220 4.2050 0.3674 H 0 0 0 0 0 0 1.4487 3.6124 2.1870 O 0 0 0 0 0 0 -0.7111 4.3121 1.7797 O 0 0 0 0 0 0 -0.4962 5.6960 2.0095 C 0 0 0 0 0 0 0.9436 0.2542 -0.2976 O 0 0 0 0 0 0 0.1411 4.1099 4.3819 H 0 0 0 0 0 0 0.0146 3.8717 6.1125 H 0 0 0 0 0 0 1.5036 4.4790 5.3907 H 0 0 0 0 0 0 0.2847 0.3311 4.8506 H 0 0 0 0 0 0 -0.7873 1.5055 5.5437 H 0 0 0 0 0 0 -1.3999 0.8991 3.2176 H 0 0 0 0 0 0 -1.0952 2.5905 3.3967 H 0 0 0 0 0 0 2.5364 0.0064 3.8113 H 0 0 0 0 0 0 4.0364 0.8785 4.0868 H 0 0 0 0 0 0 3.7487 0.5216 6.3717 H 0 0 0 0 0 0 2.2743 -0.3396 6.0279 H 0 0 0 0 0 0 2.0071 4.9145 9.5416 H 0 0 0 0 0 0 3.5469 4.0585 9.4022 H 0 0 0 0 0 0 3.0913 5.2700 8.1924 H 0 0 0 0 0 0 3.0499 0.7267 1.6753 H 0 0 0 0 0 0 3.8023 2.2979 1.7552 H 0 0 0 0 0 0 3.1623 1.4684 -0.5843 H 0 0 0 0 0 0 2.6678 3.0703 -0.1620 H 0 0 0 0 0 0 -1.6431 0.8895 0.5261 H 0 0 0 0 0 0 -2.1129 2.3674 1.2977 H 0 0 0 0 0 0 -2.8544 2.2378 -1.0847 H 0 0 0 0 0 0 -1.8385 3.6326 -0.7836 H 0 0 0 0 0 0 0.8743 3.2495 -1.7268 H 0 0 0 0 0 0 1.1536 1.6739 -2.4145 H 0 0 0 0 0 0 -1.3945 6.1362 2.4419 H 0 0 0 0 0 0 0.3261 5.8659 2.7057 H 0 0 0 0 0 0 -0.2792 6.2233 1.0799 H 0 0 0 0 0 0 1.5354 -0.0598 -0.9650 H 0 0 0 0 0 0 1 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 12 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 21 1 0 0 0 5 7 1 0 0 0 7 29 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 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 12 1 0 0 0 11 42 1 0 0 0 11 43 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 17 44 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 26 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 27 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 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 55 1 0 0 0 26 56 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 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC01318524 > 2_R_12_8_3_1 > 5_S_7_21_4_6 > 7_S_29_5_8_18 > 8_R_7_2_10_9 > 12_R_14_2_11_13 > 20_S_32_21_26_19 > 21_R_27_20_5_22 > 27_S_29_30_21_28 > 95.5759 > 7.47974e-05 > 1 > 2_R_12_8_3_1 > 5_S_7_21_4_6 > 7_S_29_5_8_18 > 8_R_7_2_10_9 > 12_R_14_2_11_13 > 20_S_32_21_26_19 > 21_R_27_20_5_22 > 27_S_29_30_21_28 > 2_R_12_8_3_1 > 5_S_7_21_4_6 > 7_S_29_5_8_18 > 8_R_7_2_10_9 > 12_R_14_2_11_13 > 20_S_32_21_26_19 > 21_R_27_20_5_22 > 27_S_29_30_21_28 > ZINC01318524-191 $$$$ ZINC01319507 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.8884 5.9315 3.8207 C 0 0 0 0 0 0 -0.9866 5.3856 2.6807 C 0 0 1 0 0 0 -1.1356 6.2981 1.4266 C 0 0 0 0 0 0 -0.6570 7.7447 1.6506 C 0 0 0 0 0 0 0.7928 7.8195 2.1484 C 0 0 1 0 0 0 1.0056 8.8426 2.4631 H 0 0 0 0 0 0 1.0469 6.8742 3.3406 C 0 0 0 0 0 0 0.5030 5.4316 3.1561 C 0 0 2 0 0 0 0.5448 4.9594 4.1389 H 0 0 0 0 0 0 1.4451 4.6068 2.2591 C 0 0 0 0 0 0 0.9791 3.1616 2.1382 C 0 0 0 0 0 0 -0.4337 3.0879 1.5153 C 0 0 2 0 0 0 -0.3852 3.5896 0.5511 H 0 0 0 0 0 0 -1.4296 3.8954 2.3972 C 0 0 2 0 0 0 -1.4439 3.3812 3.3599 H 0 0 0 0 0 0 -2.8653 3.7897 1.8313 C 0 0 0 0 0 0 -3.3088 2.3431 1.5910 C 0 0 0 0 0 0 -2.3512 1.4735 0.7375 C 0 0 2 0 0 0 -0.8829 1.6100 1.2428 C 0 0 1 0 0 0 -0.0800 0.9704 0.0970 C 0 0 0 0 0 0 -0.7844 1.4153 -1.1871 C 0 0 0 0 0 0 -2.2484 1.7462 -0.8049 C 0 0 2 0 0 0 -2.8793 1.0318 -1.3365 H 0 0 0 0 0 0 -2.7388 3.1028 -1.3157 C 0 0 0 0 0 0 -2.0313 4.1814 -1.6617 C 0 0 0 0 0 0 -2.9638 5.2089 -2.1126 C 0 0 0 0 0 0 -2.6719 6.3440 -2.4772 O 0 0 0 0 0 0 -4.2062 4.6933 -2.0483 O 0 0 0 0 0 0 -4.1998 3.3588 -1.5669 C 0 0 0 0 0 0 -0.6914 0.8654 2.4303 O 0 0 0 0 0 0 -2.8767 0.0170 0.8888 C 0 0 0 0 0 0 1.6775 7.5356 1.0845 O 0 0 0 0 0 0 -1.8959 5.2590 4.6789 H 0 0 0 0 0 0 -1.5695 6.9024 4.1929 H 0 0 0 0 0 0 -2.9204 6.0646 3.4996 H 0 0 0 0 0 0 -0.5845 5.8776 0.5863 H 0 0 0 0 0 0 -2.1743 6.3521 1.1053 H 0 0 0 0 0 0 -0.7722 8.3170 0.7294 H 0 0 0 0 0 0 -1.3091 8.2347 2.3734 H 0 0 0 0 0 0 2.1132 6.8480 3.5684 H 0 0 0 0 0 0 0.5902 7.3129 4.2269 H 0 0 0 0 0 0 1.5162 5.0363 1.2612 H 0 0 0 0 0 0 2.4562 4.6281 2.6672 H 0 0 0 0 0 0 0.9908 2.7061 3.1287 H 0 0 0 0 0 0 1.7097 2.6204 1.5406 H 0 0 0 0 0 0 -3.5785 4.2306 2.5253 H 0 0 0 0 0 0 -2.9673 4.3617 0.9172 H 0 0 0 0 0 0 -4.3191 2.3169 1.1870 H 0 0 0 0 0 0 -3.3914 1.8827 2.5771 H 0 0 0 0 0 0 -0.1220 -0.1169 0.1683 H 0 0 0 0 0 0 0.9775 1.2258 0.0833 H 0 0 0 0 0 0 -0.2507 2.2650 -1.6071 H 0 0 0 0 0 0 -0.7405 0.6282 -1.9408 H 0 0 0 0 0 0 -0.9644 4.3342 -1.6230 H 0 0 0 0 0 0 -4.5928 2.6735 -2.3183 H 0 0 0 0 0 0 -4.7957 3.2782 -0.6600 H 0 0 0 0 0 0 0.1855 1.0308 2.7382 H 0 0 0 0 0 0 -2.2739 -0.7072 0.3428 H 0 0 0 0 0 0 -2.8942 -0.3072 1.9300 H 0 0 0 0 0 0 -3.8971 -0.0739 0.5164 H 0 0 0 0 0 0 1.5012 8.1329 0.3732 H 0 0 0 0 0 0 1 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 14 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 32 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 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 11 45 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 30 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 23 1 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC01319507 > 2_R_14_8_3_1 > 5_S_32_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_S_19_22_17_31 > 19_R_30_18_12_20 > 22_R_18_24_21_23 > 45.7172 > 9.78317e-05 > 1 > 2_R_14_8_3_1 > 5_S_32_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_S_19_22_17_31 > 19_R_30_18_12_20 > 22_R_18_24_21_23 > 2_R_14_8_3_1 > 5_S_32_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_S_19_22_17_31 > 19_R_30_18_12_20 > 22_R_18_24_21_23 > ZINC01319507-192 $$$$ ZINC01319840 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 6.5371 -1.2502 -0.2702 C 0 0 0 0 0 0 5.0754 -1.6060 -0.0560 C 0 0 0 0 0 0 4.7412 -2.6724 0.4566 O 0 0 0 0 0 0 4.2479 -0.6359 -0.4608 O 0 0 0 0 0 0 2.8362 -0.8325 -0.4064 C 0 0 1 0 0 0 2.6306 -1.9049 -0.4160 H 0 0 0 0 0 0 2.2911 -0.3123 0.9463 C 0 0 2 0 0 0 2.7429 -0.9400 1.7134 H 0 0 0 0 0 0 0.7365 -0.4497 1.0306 C 0 0 1 0 0 0 0.6129 -1.5265 0.8971 H 0 0 0 0 0 0 0.0861 -0.2398 2.4515 C 0 0 0 0 0 0 -1.3857 -0.7146 2.3939 C 0 0 0 0 0 0 -2.1845 -0.0844 1.2496 C 0 0 0 0 0 0 -1.5216 -0.3476 -0.1120 C 0 0 0 0 0 0 -0.0446 0.1406 -0.2134 C 0 0 2 0 0 0 0.6121 -0.5010 -1.4957 C 0 0 2 0 0 0 0.5095 -1.5738 -1.3296 H 0 0 0 0 0 0 2.1419 -0.2882 -1.6771 C 0 0 2 0 0 0 2.6038 -1.1911 -2.7052 O 0 0 0 0 0 0 1.9840 -1.2568 -4.0060 C 0 0 1 0 0 0 0.4475 -1.3322 -3.8836 C 0 0 0 0 0 0 -0.0704 -0.3398 -2.8592 C 0 0 0 0 0 0 -0.9625 0.4675 -3.1179 O 0 0 0 0 0 0 2.4391 -0.0873 -4.9026 C 0 0 0 0 0 0 2.4507 -2.5365 -4.6834 C 0 0 0 0 0 0 3.2959 -3.4370 -4.1542 C 0 0 0 0 0 0 2.5977 1.1561 -2.0186 C 0 0 0 0 0 0 -0.0537 1.6957 -0.2906 C 0 0 0 0 0 0 0.7882 -1.1262 3.5067 C 0 0 0 0 0 0 0.1444 1.2103 2.9861 C 0 0 0 0 0 0 2.7574 1.0014 1.1936 O 0 0 0 0 0 0 6.7076 -0.9708 -1.3096 H 0 0 0 0 0 0 6.8205 -0.4150 0.3692 H 0 0 0 0 0 0 7.1721 -2.1031 -0.0313 H 0 0 0 0 0 0 -1.4173 -1.7988 2.2739 H 0 0 0 0 0 0 -1.8883 -0.5101 3.3406 H 0 0 0 0 0 0 -3.1917 -0.5022 1.2433 H 0 0 0 0 0 0 -2.3171 0.9820 1.4245 H 0 0 0 0 0 0 -2.1360 0.1200 -0.8821 H 0 0 0 0 0 0 -1.5702 -1.4198 -0.3074 H 0 0 0 0 0 0 0.1458 -2.3268 -3.5550 H 0 0 0 0 0 0 -0.0323 -1.1558 -4.8462 H 0 0 0 0 0 0 1.9660 0.8582 -4.6530 H 0 0 0 0 0 0 3.5200 0.0468 -4.8515 H 0 0 0 0 0 0 2.1852 -0.2733 -5.9468 H 0 0 0 0 0 0 2.0578 -2.7200 -5.6738 H 0 0 0 0 0 0 3.5780 -4.3234 -4.7028 H 0 0 0 0 0 0 3.7205 -3.3059 -3.1688 H 0 0 0 0 0 0 3.5926 1.1537 -2.4638 H 0 0 0 0 0 0 1.9202 1.6648 -2.6995 H 0 0 0 0 0 0 2.6595 1.7970 -1.1451 H 0 0 0 0 0 0 0.8590 2.1482 0.0848 H 0 0 0 0 0 0 -0.1911 2.0597 -1.3070 H 0 0 0 0 0 0 -0.8649 2.1439 0.2760 H 0 0 0 0 0 0 1.7980 -0.7782 3.7254 H 0 0 0 0 0 0 0.2484 -1.1163 4.4546 H 0 0 0 0 0 0 0.8562 -2.1665 3.1867 H 0 0 0 0 0 0 -0.3866 1.9222 2.3630 H 0 0 0 0 0 0 -0.3047 1.2787 3.9772 H 0 0 0 0 0 0 1.1680 1.5682 3.0851 H 0 0 0 0 0 0 3.6802 1.0159 0.9816 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 18 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 31 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 29 1 0 0 0 11 30 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 28 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 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 20 25 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 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 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 27 51 1 0 0 0 28 52 1 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 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 M END > ZINC01319840 > 5_S_4_18_7_6 > 7_S_31_5_9_8 > 9_S_7_15_11_10 > 15_S_16_9_14_28 > 16_R_22_18_15_17 > 18_S_19_5_16_27 > 20_R_19_25_21_24 > 39.3891 > 9.96237e-05 > 1 > 5_S_4_18_7_6 > 7_S_31_5_9_8 > 9_S_7_15_11_10 > 15_S_16_9_14_28 > 16_R_22_18_15_17 > 18_S_19_5_16_27 > 20_R_19_25_21_24 > 5_S_4_18_7_6 > 7_S_31_5_9_8 > 9_S_7_15_11_10 > 15_S_16_9_14_28 > 16_R_22_18_15_17 > 18_S_19_5_16_27 > 20_R_19_25_21_24 > ZINC01319840-193 $$$$ ZINC01320244 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.4805 1.5071 -2.8449 C 0 0 0 0 0 0 -3.0293 1.9132 -3.1136 C 0 0 0 0 0 0 -2.2538 1.6503 -1.9579 O 0 0 0 0 0 0 -0.9352 1.8920 -1.9843 C 0 0 0 0 0 0 -0.3237 2.3500 -2.9506 O 0 0 0 0 0 0 -0.2355 1.5322 -0.6561 C 0 0 2 0 0 0 -0.8771 1.9295 0.1311 H 0 0 0 0 0 0 1.1408 2.2007 -0.4631 C 0 0 0 0 0 0 2.0217 1.1827 0.2619 C 0 0 0 0 0 0 1.0939 0.0377 0.6964 C 0 0 1 0 0 0 0.6566 0.3570 1.6443 H 0 0 0 0 0 0 -0.0396 0.0117 -0.3624 C 0 0 2 0 0 0 0.4368 -0.7763 -1.6076 C 0 0 0 0 0 0 1.0541 -2.1487 -1.2852 C 0 0 0 0 0 0 2.2963 -2.0279 -0.3615 C 0 0 1 0 0 0 2.9824 -1.3731 -0.8987 H 0 0 0 0 0 0 1.8658 -1.2882 0.9468 C 0 0 2 0 0 0 2.7653 -0.9771 1.4743 H 0 0 0 0 0 0 1.1331 -2.2280 1.9273 C 0 0 0 0 0 0 1.9509 -3.4818 2.2406 C 0 0 0 0 0 0 2.3468 -4.2057 0.9645 C 0 0 0 0 0 0 2.0296 -5.5028 0.7760 C 0 0 0 0 0 0 2.4106 -6.3082 -0.4493 C 0 0 1 0 0 0 1.5483 -6.3282 -1.1175 H 0 0 0 0 0 0 3.6095 -5.6822 -1.1685 C 0 0 0 0 0 0 3.3752 -4.1780 -1.3850 C 0 0 0 0 0 0 3.1094 -3.3575 -0.0722 C 0 0 1 0 0 0 4.5032 -2.9380 0.5043 C 0 0 0 0 0 0 5.3140 -4.0262 0.9007 O 0 0 0 0 0 0 2.7279 -7.6379 -0.0971 O 0 0 0 0 0 0 -1.3581 -0.5928 0.1772 C 0 0 0 0 0 0 -5.1040 1.6968 -3.7185 H 0 0 0 0 0 0 -4.5518 0.4458 -2.6062 H 0 0 0 0 0 0 -4.8959 2.0693 -2.0083 H 0 0 0 0 0 0 -2.9726 2.9736 -3.3641 H 0 0 0 0 0 0 -2.6331 1.3531 -3.9620 H 0 0 0 0 0 0 1.6139 2.4938 -1.4013 H 0 0 0 0 0 0 1.0303 3.1080 0.1312 H 0 0 0 0 0 0 2.5441 1.6258 1.1106 H 0 0 0 0 0 0 2.7854 0.8252 -0.4284 H 0 0 0 0 0 0 -0.3920 -0.9133 -2.3037 H 0 0 0 0 0 0 1.1800 -0.1909 -2.1517 H 0 0 0 0 0 0 1.3116 -2.5603 -2.2565 H 0 0 0 0 0 0 0.3150 -2.8224 -0.8530 H 0 0 0 0 0 0 0.9087 -1.7017 2.8556 H 0 0 0 0 0 0 0.1789 -2.5507 1.5234 H 0 0 0 0 0 0 2.8509 -3.2214 2.7974 H 0 0 0 0 0 0 1.3770 -4.1434 2.8903 H 0 0 0 0 0 0 1.4794 -6.0281 1.5416 H 0 0 0 0 0 0 4.5195 -5.8522 -0.5946 H 0 0 0 0 0 0 3.7671 -6.1781 -2.1266 H 0 0 0 0 0 0 4.2075 -3.7486 -1.9429 H 0 0 0 0 0 0 2.5317 -4.1518 -2.0630 H 0 0 0 0 0 0 5.0549 -2.3536 -0.2333 H 0 0 0 0 0 0 4.4124 -2.2988 1.3791 H 0 0 0 0 0 0 6.1409 -3.6990 1.2198 H 0 0 0 0 0 0 1.9433 -8.0764 0.1931 H 0 0 0 0 0 0 -2.1832 -0.4396 -0.5167 H 0 0 0 0 0 0 -1.3030 -1.6670 0.3252 H 0 0 0 0 0 0 -1.6472 -0.1415 1.1265 H 0 0 0 0 0 0 1 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 12 1 0 0 0 6 8 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 9 40 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 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 16 1 0 0 0 15 27 1 0 0 0 15 17 1 0 0 0 17 18 1 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 20 47 1 0 0 0 20 48 1 0 0 0 21 27 1 0 0 0 21 22 2 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 30 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 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC01320244 > 6_R_4_12_8_7 > 10_R_12_17_9_11 > 12_S_6_10_13_31 > 15_S_27_17_14_16 > 17_R_15_10_19_18 > 23_R_30_22_25_24 > 27_R_28_21_15_26 > 57.8025 > 8.9301e-05 > 1 > 6_R_4_12_8_7 > 10_R_12_17_9_11 > 12_S_6_10_13_31 > 15_S_27_17_14_16 > 17_R_15_10_19_18 > 23_R_30_22_25_24 > 27_R_28_21_15_26 > 6_R_4_12_8_7 > 10_R_12_17_9_11 > 12_S_6_10_13_31 > 15_S_27_17_14_16 > 17_R_15_10_19_18 > 23_R_30_22_25_24 > 27_R_28_21_15_26 > ZINC01320244-194 $$$$ ZINC01408512 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.0292 -6.4354 4.9571 C 0 0 0 0 0 0 0.1272 -5.1011 4.1998 C 0 0 0 0 0 0 0.0993 -5.2676 2.7431 N 0 0 0 0 0 0 1.2957 -5.3309 2.0012 C 0 0 0 0 0 0 1.3577 -4.8524 0.7315 C 0 0 0 0 0 0 0.1564 -4.1998 0.0533 C 0 0 1 0 0 0 -1.1187 -4.6561 0.7569 C 0 0 0 0 0 0 -1.1070 -5.1404 2.0259 C 0 0 0 0 0 0 -2.3836 -5.6300 2.7232 C 0 0 0 0 0 0 -3.6610 -5.0857 2.0679 C 0 0 0 0 0 0 -3.6289 -5.2542 0.5464 C 0 0 0 0 0 0 -2.3678 -4.6319 -0.0491 C 0 0 0 0 0 0 -2.4329 -4.1732 -1.1889 O 0 0 0 0 0 0 0.2768 -2.6776 0.0259 C 0 0 0 0 0 0 0.3477 -1.9392 1.2278 C 0 0 0 0 0 0 0.4585 -0.5373 1.1910 C 0 0 0 0 0 0 0.4984 0.1270 -0.0471 C 0 0 0 0 0 0 0.4292 -0.5881 -1.2576 C 0 0 0 0 0 0 0.3178 -1.9996 -1.2116 C 0 0 0 0 0 0 0.4765 0.1590 -2.4172 O 0 0 0 0 0 0 0.4089 -0.5320 -3.6560 C 0 0 0 0 0 0 0.4789 0.4974 -4.7852 C 0 0 0 0 0 0 0.6053 1.4822 -0.1017 O 0 0 0 0 0 0 2.5784 -5.0240 -0.0998 C 0 0 0 0 0 0 2.6917 -4.5795 -1.2415 O 0 0 0 0 0 0 3.7376 -5.8380 0.4709 C 0 0 0 0 0 0 3.8268 -5.6791 1.9913 C 0 0 0 0 0 0 2.4932 -6.0165 2.6733 C 0 0 0 0 0 0 -0.8956 -6.9636 4.7284 H 0 0 0 0 0 0 0.8546 -7.1022 4.7107 H 0 0 0 0 0 0 0.0534 -6.2676 6.0338 H 0 0 0 0 0 0 1.0310 -4.5679 4.4941 H 0 0 0 0 0 0 -0.6752 -4.4327 4.5114 H 0 0 0 0 0 0 0.1158 -4.5791 -0.9700 H 0 0 0 0 0 0 -2.3888 -6.7195 2.6662 H 0 0 0 0 0 0 -2.4174 -5.3778 3.7808 H 0 0 0 0 0 0 -3.7729 -4.0274 2.3104 H 0 0 0 0 0 0 -4.5364 -5.5880 2.4805 H 0 0 0 0 0 0 -4.5048 -4.7899 0.0927 H 0 0 0 0 0 0 -3.6494 -6.3104 0.2788 H 0 0 0 0 0 0 0.3176 -2.4440 2.1819 H 0 0 0 0 0 0 0.5129 0.0298 2.1082 H 0 0 0 0 0 0 0.2620 -2.5854 -2.1162 H 0 0 0 0 0 0 1.2397 -1.2338 -3.7470 H 0 0 0 0 0 0 -0.5238 -1.0940 -3.7288 H 0 0 0 0 0 0 -0.3492 1.2034 -4.7213 H 0 0 0 0 0 0 1.4090 1.0640 -4.7394 H 0 0 0 0 0 0 0.4302 0.0104 -5.7592 H 0 0 0 0 0 0 0.6153 1.7281 -1.0173 H 0 0 0 0 0 0 4.6663 -5.5167 -0.0012 H 0 0 0 0 0 0 3.5862 -6.8839 0.2048 H 0 0 0 0 0 0 4.1088 -4.6520 2.2297 H 0 0 0 0 0 0 4.6204 -6.3136 2.3868 H 0 0 0 0 0 0 2.5877 -5.7743 3.7295 H 0 0 0 0 0 0 2.3257 -7.0931 2.6180 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 1 0 0 0 3 4 1 0 0 0 4 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 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 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 13 2 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 23 1 0 0 0 18 19 1 0 0 0 18 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 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 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 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 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC01408512 > 15.2251 > 4.68595e-05 > 1 > 6_ANR_5_7_14_34 > 6_ANR_5_7_14_34 > ZINC01408512-195 $$$$ ZINC01413557 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.2252 3.2325 0.0665 C 0 0 0 0 0 0 1.0724 1.7484 0.0355 C 0 0 0 0 0 0 1.9979 0.7414 -0.0216 C 0 0 0 0 0 0 1.2214 -0.4417 -0.0505 C 0 0 0 0 0 0 -0.0794 -0.2152 0.0263 N 0 0 0 0 0 0 -1.0500 1.6055 0.1252 H 0 0 0 0 0 0 -0.1588 1.1295 0.0740 N 0 0 0 0 0 0 1.7731 -1.8287 -0.1593 C 0 0 0 0 0 0 3.2809 -1.8428 -0.5489 C 0 0 1 0 0 0 4.0916 -0.6793 0.1457 C 0 0 2 0 0 0 3.9781 -0.8713 1.2122 H 0 0 0 0 0 0 3.5072 0.7531 -0.0763 C 0 0 2 0 0 0 3.8021 1.0828 -1.0741 H 0 0 0 0 0 0 4.0614 1.7477 0.9451 C 0 0 0 0 0 0 3.6360 1.7141 2.2886 C 0 0 0 0 0 0 4.1500 2.6353 3.2184 C 0 0 0 0 0 0 5.1077 3.6016 2.8221 C 0 0 0 0 0 0 5.5486 3.6321 1.4787 C 0 0 0 0 0 0 5.0165 2.7049 0.5485 C 0 0 0 0 0 0 6.4893 4.5858 1.1482 O 0 0 0 0 0 0 7.0499 4.5560 -0.1559 C 0 0 0 0 0 0 5.6527 4.5326 3.6824 O 0 0 0 0 0 0 5.2334 4.5298 5.0381 C 0 0 0 0 0 0 5.6183 -0.7112 -0.1036 C 0 0 0 0 0 0 6.1603 -0.0355 -0.9786 O 0 0 0 0 0 0 6.4708 -1.5794 0.8147 C 0 0 0 0 0 0 3.8455 -3.2470 -0.2434 C 0 0 0 0 0 0 3.3626 -1.7104 -1.9605 O 0 0 0 0 0 0 1.3971 3.5803 1.0853 H 0 0 0 0 0 0 2.0764 3.5447 -0.5390 H 0 0 0 0 0 0 0.3383 3.7331 -0.3214 H 0 0 0 0 0 0 1.6513 -2.3057 0.8138 H 0 0 0 0 0 0 1.1777 -2.4236 -0.8528 H 0 0 0 0 0 0 2.9010 0.9882 2.6061 H 0 0 0 0 0 0 3.7908 2.5799 4.2338 H 0 0 0 0 0 0 5.3369 2.7028 -0.4822 H 0 0 0 0 0 0 7.5230 3.5956 -0.3663 H 0 0 0 0 0 0 6.2973 4.7640 -0.9174 H 0 0 0 0 0 0 7.8179 5.3253 -0.2340 H 0 0 0 0 0 0 4.1633 4.7221 5.1250 H 0 0 0 0 0 0 5.4743 3.5855 5.5280 H 0 0 0 0 0 0 5.7547 5.3216 5.5759 H 0 0 0 0 0 0 6.9650 -2.3588 0.2355 H 0 0 0 0 0 0 7.2358 -0.9681 1.2928 H 0 0 0 0 0 0 5.8666 -2.0475 1.5906 H 0 0 0 0 0 0 3.2214 -4.0302 -0.6757 H 0 0 0 0 0 0 4.8475 -3.3868 -0.6503 H 0 0 0 0 0 0 3.8938 -3.4299 0.8307 H 0 0 0 0 0 0 2.7010 -2.2459 -2.3730 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 12 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 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 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 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 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 2 0 0 0 24 26 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 M END > ZINC01413557 > 9_R_28_10_8_27 > 10_S_24_9_12_11 > 12_R_3_14_10_13 > 34.9712 > 9.51716e-05 > 1 > 9_R_28_10_8_27 > 10_S_24_9_12_11 > 12_R_3_14_10_13 > 9_R_28_10_8_27 > 10_S_24_9_12_11 > 12_R_3_14_10_13 > ZINC01413557-196 $$$$ ZINC01413605 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.2544 -1.2311 3.2871 C 0 0 0 0 0 0 2.0420 -2.3035 2.5950 C 0 0 0 0 0 0 2.0044 -2.6982 1.2231 C 0 0 0 0 0 0 2.9018 -3.7138 1.1459 C 0 0 0 0 0 0 3.4460 -3.8748 2.3975 N 0 0 0 0 0 0 2.9187 -3.0158 3.2911 N 0 0 0 0 0 0 4.1533 -4.5482 2.6614 H 0 0 0 0 0 0 3.2413 -4.5041 -0.0652 C 0 0 0 0 0 0 2.2018 -4.2914 -1.2034 C 0 0 2 0 0 0 1.7138 -2.7941 -1.2946 C 0 0 2 0 0 0 2.6066 -2.2238 -1.5510 H 0 0 0 0 0 0 1.1935 -2.1933 0.0543 C 0 0 2 0 0 0 0.1631 -2.5200 0.2033 H 0 0 0 0 0 0 1.1986 -0.6660 0.0199 C 0 0 0 0 0 0 -0.0139 0.0438 -0.0878 C 0 0 0 0 0 0 -0.0152 1.4514 -0.1249 C 0 0 0 0 0 0 1.1939 2.1839 -0.0541 C 0 0 0 0 0 0 2.4061 1.4610 0.0512 C 0 0 0 0 0 0 2.4099 0.0535 0.0843 C 0 0 0 0 0 0 1.1911 3.5427 -0.0869 N 0 0 0 0 0 0 0.0289 4.3227 -0.5058 C 0 0 0 0 0 0 2.3485 4.3467 0.2987 C 0 0 0 0 0 0 0.7027 -2.5337 -2.4309 C 0 0 0 0 0 0 -0.5105 -2.6822 -2.2740 O 0 0 0 0 0 0 1.2555 -2.0673 -3.7709 C 0 0 0 0 0 0 1.0443 -5.3038 -1.0588 C 0 0 0 0 0 0 2.8823 -4.6326 -2.4028 O 0 0 0 0 0 0 0.2306 -1.1964 2.9160 H 0 0 0 0 0 0 1.2121 -1.3977 4.3636 H 0 0 0 0 0 0 1.7021 -0.2520 3.1176 H 0 0 0 0 0 0 4.2243 -4.1697 -0.4013 H 0 0 0 0 0 0 3.3497 -5.5597 0.1855 H 0 0 0 0 0 0 -0.9523 -0.4888 -0.1483 H 0 0 0 0 0 0 -0.9663 1.9552 -0.1996 H 0 0 0 0 0 0 3.3550 1.9720 0.0999 H 0 0 0 0 0 0 3.3490 -0.4736 0.1699 H 0 0 0 0 0 0 -0.7164 4.3534 0.2899 H 0 0 0 0 0 0 0.2943 5.3499 -0.7586 H 0 0 0 0 0 0 -0.4317 3.8857 -1.3929 H 0 0 0 0 0 0 2.8087 3.9529 1.2060 H 0 0 0 0 0 0 3.0957 4.3449 -0.4958 H 0 0 0 0 0 0 2.0774 5.3830 0.5038 H 0 0 0 0 0 0 2.0699 -2.7165 -4.0912 H 0 0 0 0 0 0 0.4743 -2.0888 -4.5302 H 0 0 0 0 0 0 1.6314 -1.0482 -3.6858 H 0 0 0 0 0 0 0.4543 -5.0955 -0.1652 H 0 0 0 0 0 0 0.3617 -5.2761 -1.9091 H 0 0 0 0 0 0 1.4055 -6.3289 -0.9737 H 0 0 0 0 0 0 3.0842 -5.5571 -2.3974 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 6 2 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 6 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 26 1 0 0 0 9 27 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 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01413605 > 9_S_27_10_8_26 > 10_S_23_9_12_11 > 12_R_3_14_10_13 > 18.8849 > 9.99492e-05 > 1 > 9_S_27_10_8_26 > 10_S_23_9_12_11 > 12_R_3_14_10_13 > 9_S_27_10_8_26 > 10_S_23_9_12_11 > 12_R_3_14_10_13 > ZINC01413605-197 $$$$ ZINC01422771 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -3.7817 -1.4309 2.0262 C 0 0 0 0 0 0 -3.3573 -1.4009 0.5530 C 0 0 0 0 0 0 -2.1798 -0.6236 0.3940 O 0 0 0 0 0 0 -0.9597 -1.1934 0.4439 C 0 0 0 0 0 0 -0.7846 -2.4022 0.6115 O 0 0 0 0 0 0 0.1544 -0.2124 0.2755 C 0 0 0 0 0 0 0.0840 1.1573 0.1812 C 0 0 0 0 0 0 1.3993 1.6305 0.0377 N 0 0 0 0 0 0 2.2761 0.5902 0.0405 N 0 0 0 0 0 0 1.5444 -0.4863 0.1826 C 0 0 0 0 0 0 2.1264 -1.6844 0.2241 N 0 0 0 0 0 0 1.8328 3.0202 -0.0951 C 0 0 0 0 0 0 0.9749 3.9032 -0.0656 O 0 0 0 0 0 0 3.3351 3.4059 -0.2669 C 0 0 0 0 0 0 3.4632 4.9448 -0.3937 C 0 0 0 0 0 0 4.1601 2.9754 0.9671 C 0 0 0 0 0 0 3.9201 2.7879 -1.5573 C 0 0 0 0 0 0 -1.0914 2.0259 0.2220 C 0 0 0 0 0 0 -1.5839 2.5013 1.4542 C 0 0 0 0 0 0 -2.7336 3.3138 1.5013 C 0 0 0 0 0 0 -3.4145 3.6603 0.3080 C 0 0 0 0 0 0 -2.9204 3.1774 -0.9195 C 0 0 0 0 0 0 -1.7701 2.3668 -0.9650 C 0 0 0 0 0 0 -4.5458 4.4445 0.2595 O 0 0 0 0 0 0 -5.0299 4.9967 1.4747 C 0 0 0 0 0 0 -3.0200 -1.9047 2.6461 H 0 0 0 0 0 0 -3.9468 -0.4222 2.4056 H 0 0 0 0 0 0 -4.7079 -1.9917 2.1506 H 0 0 0 0 0 0 -4.1465 -0.9424 -0.0430 H 0 0 0 0 0 0 -3.2243 -2.4123 0.1656 H 0 0 0 0 0 0 1.5805 -2.5235 0.3716 H 0 0 0 0 0 0 3.1295 -1.7740 0.1808 H 0 0 0 0 0 0 3.0775 5.4535 0.4913 H 0 0 0 0 0 0 4.5012 5.2542 -0.5175 H 0 0 0 0 0 0 2.9079 5.3236 -1.2534 H 0 0 0 0 0 0 4.2651 1.8933 1.0399 H 0 0 0 0 0 0 5.1697 3.3849 0.9309 H 0 0 0 0 0 0 3.7004 3.3219 1.8937 H 0 0 0 0 0 0 3.2890 2.9997 -2.4215 H 0 0 0 0 0 0 4.9119 3.1858 -1.7726 H 0 0 0 0 0 0 4.0268 1.7058 -1.4888 H 0 0 0 0 0 0 -1.0745 2.2407 2.3700 H 0 0 0 0 0 0 -3.0724 3.6573 2.4662 H 0 0 0 0 0 0 -3.4305 3.4348 -1.8359 H 0 0 0 0 0 0 -1.4072 2.0042 -1.9152 H 0 0 0 0 0 0 -5.3340 4.2164 2.1735 H 0 0 0 0 0 0 -4.2831 5.6359 1.9477 H 0 0 0 0 0 0 -5.9053 5.6117 1.2666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 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 18 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 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 17 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC01422771 > 17.3246 > 0.000117628 > 1 > ZINC01422771-198 $$$$ ZINC01423903 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.5501 -0.6385 0.0519 C 0 0 0 0 0 0 -0.2161 0.0902 0.0407 C 0 0 0 0 0 0 -0.2203 1.5023 0.0158 C 0 0 0 0 0 0 0.9863 2.2459 0.0054 C 0 0 0 0 0 0 2.2122 1.5409 0.0441 C 0 0 0 0 0 0 2.2293 0.1341 0.0681 C 0 0 0 0 0 0 1.0252 -0.5963 0.0639 C 0 0 0 0 0 0 1.1474 -2.3979 0.0414 S 0 0 0 0 0 0 2.5587 -2.7895 0.1718 O 0 0 0 0 0 0 0.1286 -2.9604 0.9380 O 0 0 0 0 0 0 0.6615 -2.7907 -1.5592 N 0 0 2 0 0 0 1.4893 -2.3986 -2.7007 C 0 0 0 0 0 0 0.8723 -1.1837 -3.4223 C 0 0 0 0 0 0 1.6906 -0.8035 -4.6662 C 0 0 0 0 0 0 1.8437 -1.9978 -5.6222 C 0 0 0 0 0 0 2.4583 -3.2095 -4.9025 C 0 0 0 0 0 0 1.6427 -3.5939 -3.6576 C 0 0 0 0 0 0 0.9923 3.6798 -0.0121 N 0 0 0 0 0 0 2.1363 4.4528 0.4652 C 0 0 0 0 0 0 1.6570 5.9061 0.5432 C 0 0 0 0 0 0 0.4174 5.9577 -0.3472 C 0 0 0 0 0 0 0.0483 4.4954 -0.5249 C 0 0 0 0 0 0 -0.9906 4.1647 -1.0940 O 0 0 0 0 0 0 -1.5923 -1.4031 -0.7220 H 0 0 0 0 0 0 -1.7135 -1.1149 1.0193 H 0 0 0 0 0 0 -2.3799 0.0471 -0.1221 H 0 0 0 0 0 0 -1.1730 2.0119 0.0161 H 0 0 0 0 0 0 3.1580 2.0616 0.0426 H 0 0 0 0 0 0 3.1728 -0.3919 0.0834 H 0 0 0 0 0 0 -0.3382 -2.6583 -1.6870 H 0 0 0 0 0 0 2.4824 -2.1274 -2.3366 H 0 0 0 0 0 0 -0.1525 -1.4068 -3.7226 H 0 0 0 0 0 0 0.8182 -0.3244 -2.7534 H 0 0 0 0 0 0 2.6766 -0.4511 -4.3600 H 0 0 0 0 0 0 1.2137 0.0294 -5.1841 H 0 0 0 0 0 0 2.4647 -1.7164 -6.4736 H 0 0 0 0 0 0 0.8687 -2.2694 -6.0297 H 0 0 0 0 0 0 3.4838 -2.9806 -4.6088 H 0 0 0 0 0 0 2.5166 -4.0587 -5.5843 H 0 0 0 0 0 0 2.1289 -4.4232 -3.1411 H 0 0 0 0 0 0 0.6609 -3.9563 -3.9654 H 0 0 0 0 0 0 2.4872 4.0944 1.4342 H 0 0 0 0 0 0 2.9545 4.3639 -0.2510 H 0 0 0 0 0 0 1.3846 6.1572 1.5696 H 0 0 0 0 0 0 2.4270 6.6093 0.2238 H 0 0 0 0 0 0 -0.3997 6.5194 0.1060 H 0 0 0 0 0 0 0.6404 6.3884 -1.3236 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 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 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 40 1 0 0 0 17 41 1 0 0 0 18 22 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 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 2 0 0 0 M END > ZINC01423903 > 29.7606 > 7.8404e-05 > 1 > 11_S_8_12_30 > 11_S_8_12_30 > ZINC01423903-199 $$$$ ZINC01432507 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0795 4.5063 2.7537 C 0 0 0 0 0 0 0.8753 3.6150 1.6712 O 0 0 0 0 0 0 1.9241 2.9383 1.1650 C 0 0 0 0 0 0 3.0640 3.0743 1.6113 O 0 0 0 0 0 0 1.5277 2.0940 0.1034 N 0 0 0 0 0 0 0.1047 1.7445 -0.0901 C 0 0 0 0 0 0 -0.0611 0.2269 -0.2087 C 0 0 0 0 0 0 0.7499 -0.3312 -1.3766 C 0 0 0 0 0 0 2.1245 0.3023 -1.5072 C 0 0 0 0 0 0 2.4818 1.4815 -0.7900 C 0 0 0 0 0 0 3.7681 2.0414 -1.0244 C 0 0 0 0 0 0 4.6816 1.4315 -1.9048 C 0 0 0 0 0 0 4.3151 0.2585 -2.5831 C 0 0 0 0 0 0 3.0431 -0.3043 -2.3901 C 0 0 0 0 0 0 5.4518 -0.4981 -3.7411 S 0 0 0 0 0 0 6.8039 0.0307 -3.5111 O 0 0 0 0 0 0 5.1902 -1.9436 -3.7659 O 0 0 0 0 0 0 4.9066 0.1174 -5.2488 N 0 0 2 0 0 0 5.0473 1.5392 -5.5658 C 0 0 0 0 0 0 3.6823 2.2493 -5.4724 C 0 0 0 0 0 0 3.8019 3.7303 -5.8650 C 0 0 0 0 0 0 4.4146 3.8894 -7.2663 C 0 0 0 0 0 0 5.7742 3.1776 -7.3623 C 0 0 0 0 0 0 5.6600 1.6961 -6.9685 C 0 0 0 0 0 0 0.1342 4.9669 3.0398 H 0 0 0 0 0 0 1.4788 3.9785 3.6207 H 0 0 0 0 0 0 1.7763 5.2989 2.4778 H 0 0 0 0 0 0 -0.2509 2.2361 -0.9964 H 0 0 0 0 0 0 -0.5582 2.0724 0.7105 H 0 0 0 0 0 0 0.2836 -0.2331 0.7188 H 0 0 0 0 0 0 -1.1118 -0.0459 -0.3144 H 0 0 0 0 0 0 0.8468 -1.4134 -1.2791 H 0 0 0 0 0 0 0.2135 -0.1467 -2.3081 H 0 0 0 0 0 0 4.0853 2.9552 -0.5458 H 0 0 0 0 0 0 5.6581 1.8631 -2.0709 H 0 0 0 0 0 0 2.7798 -1.2015 -2.9315 H 0 0 0 0 0 0 4.0274 -0.3082 -5.5321 H 0 0 0 0 0 0 5.7326 1.9922 -4.8464 H 0 0 0 0 0 0 2.9612 1.7622 -6.1302 H 0 0 0 0 0 0 3.2784 2.1764 -4.4622 H 0 0 0 0 0 0 4.4204 4.2527 -5.1337 H 0 0 0 0 0 0 2.8203 4.2044 -5.8319 H 0 0 0 0 0 0 4.5315 4.9476 -7.5039 H 0 0 0 0 0 0 3.7334 3.4803 -8.0139 H 0 0 0 0 0 0 6.4944 3.6727 -6.7093 H 0 0 0 0 0 0 6.1696 3.2626 -8.3752 H 0 0 0 0 0 0 6.6469 1.2311 -6.9970 H 0 0 0 0 0 0 5.0508 1.1707 -7.7053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 28 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 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 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 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC01432507 > 7.76648 > 9.58032e-05 > 1 > 18_S_15_19_37 > 18_S_15_19_37 > ZINC01432507-200 $$$$ ZINC01432508 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -8.7200 -1.0670 4.0164 C 0 0 0 0 0 0 -7.2580 -1.2328 3.5638 C 0 0 0 0 0 0 -6.9812 -2.7203 3.2851 C 0 0 0 0 0 0 -6.2916 -0.7394 4.6568 C 0 0 0 0 0 0 -7.0550 -0.5069 2.2962 N 0 0 1 0 0 0 -6.8871 1.2052 2.1161 S 0 0 0 0 0 0 -7.7718 1.8649 3.0872 O 0 0 0 0 0 0 -7.0088 1.4720 0.6766 O 0 0 0 0 0 0 -5.1787 1.5000 2.5693 C 0 0 0 0 0 0 -4.8679 2.3526 3.6403 C 0 0 0 0 0 0 -3.5231 2.5486 4.0076 C 0 0 0 0 0 0 -2.4643 1.9127 3.3023 C 0 0 0 0 0 0 -2.8057 1.0321 2.2345 C 0 0 0 0 0 0 -4.1554 0.8380 1.8713 C 0 0 0 0 0 0 -1.7506 0.2533 1.4678 C 0 0 0 0 0 0 -0.3279 0.7360 1.7437 C 0 0 0 0 0 0 -0.1257 1.0548 3.2276 C 0 0 0 0 0 0 -1.0794 2.0952 3.6662 N 0 0 0 0 0 0 -0.6263 3.2442 4.3525 C 0 0 0 0 0 0 -1.2428 4.2988 4.5099 O 0 0 0 0 0 0 0.6162 3.0653 4.8410 O 0 0 0 0 0 0 1.2412 4.1178 5.5547 C 0 0 0 0 0 0 -9.4171 -1.3783 3.2375 H 0 0 0 0 0 0 -8.9314 -1.6651 4.9033 H 0 0 0 0 0 0 -8.9563 -0.0331 4.2672 H 0 0 0 0 0 0 -5.9547 -2.8850 2.9550 H 0 0 0 0 0 0 -7.1341 -3.3255 4.1798 H 0 0 0 0 0 0 -7.6449 -3.1136 2.5135 H 0 0 0 0 0 0 -6.4915 0.2952 4.9366 H 0 0 0 0 0 0 -6.3947 -1.3326 5.5662 H 0 0 0 0 0 0 -5.2499 -0.8099 4.3420 H 0 0 0 0 0 0 -6.6148 -1.0257 1.5401 H 0 0 0 0 0 0 -5.6629 2.8448 4.1818 H 0 0 0 0 0 0 -3.3356 3.1929 4.8529 H 0 0 0 0 0 0 -4.4199 0.1792 1.0577 H 0 0 0 0 0 0 -1.9582 0.2993 0.3979 H 0 0 0 0 0 0 -1.8384 -0.7936 1.7605 H 0 0 0 0 0 0 -0.1388 1.6421 1.1657 H 0 0 0 0 0 0 0.3954 -0.0041 1.3994 H 0 0 0 0 0 0 -0.2875 0.1617 3.8324 H 0 0 0 0 0 0 0.9246 1.3179 3.3533 H 0 0 0 0 0 0 2.2355 3.8099 5.8770 H 0 0 0 0 0 0 1.3445 5.0041 4.9272 H 0 0 0 0 0 0 0.6620 4.3840 6.4398 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 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 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 33 1 0 0 0 11 12 1 0 0 0 11 34 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 35 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 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC01432508 > 6.65765 > 7.78141e-05 > 1 > 5_S_6_2_32 > 5_S_6_2_32 > ZINC01432508-201 $$$$ ZINC01438791 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.8560 -0.1281 2.1197 C 0 0 0 0 0 0 7.9493 1.1947 1.3300 C 0 0 1 0 0 0 8.2665 1.9282 2.0733 H 0 0 0 0 0 0 9.0345 1.1587 0.2373 C 0 0 0 0 0 0 9.2503 2.5595 -0.3580 C 0 0 0 0 0 0 7.9206 3.1929 -0.7972 C 0 0 0 0 0 0 6.8554 3.1199 0.3157 C 0 0 0 0 0 0 6.6846 1.7207 0.7587 N 0 0 0 0 0 0 5.6198 0.9643 0.3708 C 0 0 0 0 0 0 5.6599 -0.2578 0.2393 O 0 0 0 0 0 0 4.3124 1.6600 0.1126 C 0 0 0 0 0 0 3.5810 1.3689 -1.0592 C 0 0 0 0 0 0 2.3507 2.0116 -1.3162 C 0 0 0 0 0 0 1.8224 2.9057 -0.3587 C 0 0 0 0 0 0 2.5324 3.1771 0.8253 C 0 0 0 0 0 0 3.7726 2.5562 1.0618 C 0 0 0 0 0 0 2.0275 4.0269 1.7276 N 0 0 0 0 0 0 1.5845 1.6878 -2.5684 C 0 0 0 0 0 0 1.4163 0.5033 -2.8531 O 0 0 0 0 0 0 1.0993 2.7223 -3.3106 N 0 0 0 0 0 0 1.7856 4.0291 -3.3777 C 0 0 0 0 0 0 2.5429 4.1574 -4.7150 C 0 0 0 0 0 0 1.6172 3.9284 -5.9204 C 0 0 0 0 0 0 0.8011 2.6353 -5.7628 C 0 0 0 0 0 0 0.0930 2.6036 -4.3950 C 0 0 1 0 0 0 -0.5203 3.5039 -4.3303 H 0 0 0 0 0 0 -0.9207 1.4458 -4.2765 C 0 0 0 0 0 0 7.7116 -0.9889 1.4661 H 0 0 0 0 0 0 8.7750 -0.3091 2.6774 H 0 0 0 0 0 0 7.0375 -0.1083 2.8399 H 0 0 0 0 0 0 8.7421 0.4598 -0.5484 H 0 0 0 0 0 0 9.9745 0.7867 0.6469 H 0 0 0 0 0 0 9.9418 2.5092 -1.2000 H 0 0 0 0 0 0 9.7229 3.1981 0.3895 H 0 0 0 0 0 0 7.5503 2.6761 -1.6841 H 0 0 0 0 0 0 8.0826 4.2300 -1.0939 H 0 0 0 0 0 0 5.9432 3.5822 -0.0590 H 0 0 0 0 0 0 7.1588 3.7305 1.1670 H 0 0 0 0 0 0 3.9698 0.6508 -1.7697 H 0 0 0 0 0 0 0.8668 3.3761 -0.5410 H 0 0 0 0 0 0 4.3178 2.7575 1.9728 H 0 0 0 0 0 0 2.4147 4.0469 2.6600 H 0 0 0 0 0 0 1.0545 4.2907 1.6693 H 0 0 0 0 0 0 1.0471 4.8264 -3.2860 H 0 0 0 0 0 0 2.4955 4.2005 -2.5697 H 0 0 0 0 0 0 3.3548 3.4286 -4.7400 H 0 0 0 0 0 0 3.0122 5.1393 -4.7876 H 0 0 0 0 0 0 2.1979 3.8980 -6.8431 H 0 0 0 0 0 0 0.9347 4.7741 -6.0149 H 0 0 0 0 0 0 1.4550 1.7667 -5.8586 H 0 0 0 0 0 0 0.0715 2.5627 -6.5705 H 0 0 0 0 0 0 -1.3595 1.3976 -3.2794 H 0 0 0 0 0 0 -1.7387 1.5763 -4.9852 H 0 0 0 0 0 0 -0.4684 0.4780 -4.4950 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 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 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 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 39 1 0 0 0 13 14 1 0 0 0 13 18 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 42 1 0 0 0 17 43 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 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 26 1 0 0 0 25 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC01438791 > 2_S_8_4_1_3 > 25_R_20_24_27_26 > 59.4568 > 0.000101688 > 1 > 2_S_8_4_1_3 > 25_R_20_24_27_26 > 2_S_8_4_1_3 > 25_R_20_24_27_26 > ZINC01438791-202 $$$$ ZINC01438792 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.1655 -0.2590 -2.8794 C 0 0 0 0 0 0 -2.7518 -0.9480 -1.5617 C 0 0 2 0 0 0 -2.3881 -1.9282 -1.8747 H 0 0 0 0 0 0 -3.9451 -1.1881 -0.6175 C 0 0 0 0 0 0 -3.5298 -2.0780 0.5652 C 0 0 0 0 0 0 -2.2658 -1.5403 1.2547 C 0 0 0 0 0 0 -1.1416 -1.2444 0.2414 C 0 0 0 0 0 0 -1.6362 -0.3265 -0.8055 N 0 0 0 0 0 0 -1.3181 0.9982 -0.8142 C 0 0 0 0 0 0 -2.0409 1.8757 -1.2842 O 0 0 0 0 0 0 0.0095 1.4125 -0.2455 C 0 0 0 0 0 0 0.0748 2.4797 0.6755 C 0 0 0 0 0 0 1.3166 2.9064 1.1924 C 0 0 0 0 0 0 2.4983 2.2400 0.7991 C 0 0 0 0 0 0 2.4417 1.1913 -0.1374 C 0 0 0 0 0 0 1.2029 0.7860 -0.6679 C 0 0 0 0 0 0 3.5672 0.5786 -0.5240 N 0 0 0 0 0 0 1.3622 4.0189 2.2013 C 0 0 0 0 0 0 0.6146 3.9423 3.1753 O 0 0 0 0 0 0 2.2450 5.0363 1.9975 N 0 0 0 0 0 0 2.6482 5.4647 0.6421 C 0 0 0 0 0 0 1.9172 6.7689 0.2642 C 0 0 0 0 0 0 2.1410 7.8732 1.3095 C 0 0 0 0 0 0 1.8584 7.3642 2.7323 C 0 0 0 0 0 0 2.6276 6.0574 3.0043 C 0 0 1 0 0 0 3.6846 6.2650 2.8294 H 0 0 0 0 0 0 2.5658 5.6284 4.4856 C 0 0 0 0 0 0 -2.2998 -0.0347 -3.5034 H 0 0 0 0 0 0 -3.8260 -0.9035 -3.4597 H 0 0 0 0 0 0 -3.7083 0.6705 -2.7053 H 0 0 0 0 0 0 -4.7687 -1.6578 -1.1568 H 0 0 0 0 0 0 -4.3220 -0.2317 -0.2505 H 0 0 0 0 0 0 -3.3391 -3.0895 0.2039 H 0 0 0 0 0 0 -4.3471 -2.1575 1.2830 H 0 0 0 0 0 0 -1.9179 -2.2533 2.0032 H 0 0 0 0 0 0 -2.5111 -0.6254 1.7968 H 0 0 0 0 0 0 -0.8028 -2.1704 -0.2247 H 0 0 0 0 0 0 -0.2805 -0.8683 0.7924 H 0 0 0 0 0 0 -0.8353 2.9752 0.9880 H 0 0 0 0 0 0 3.4462 2.5478 1.2166 H 0 0 0 0 0 0 1.1558 -0.0121 -1.3948 H 0 0 0 0 0 0 3.5607 -0.1686 -1.2033 H 0 0 0 0 0 0 4.4696 0.8384 -0.1529 H 0 0 0 0 0 0 3.7276 5.6196 0.6214 H 0 0 0 0 0 0 2.4487 4.7282 -0.1352 H 0 0 0 0 0 0 2.2466 7.1126 -0.7172 H 0 0 0 0 0 0 0.8482 6.5685 0.1734 H 0 0 0 0 0 0 3.1738 8.2194 1.2506 H 0 0 0 0 0 0 1.5144 8.7375 1.0864 H 0 0 0 0 0 0 2.1399 8.1294 3.4568 H 0 0 0 0 0 0 0.7880 7.1948 2.8622 H 0 0 0 0 0 0 3.0556 4.6674 4.6454 H 0 0 0 0 0 0 3.0694 6.3590 5.1190 H 0 0 0 0 0 0 1.5409 5.5518 4.8498 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 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 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 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 39 1 0 0 0 13 14 1 0 0 0 13 18 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 42 1 0 0 0 17 43 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 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 26 1 0 0 0 25 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC01438792 > 2_R_8_4_1_3 > 25_R_20_24_27_26 > 58.7815 > 5.85466e-05 > 1 > 2_R_8_4_1_3 > 25_R_20_24_27_26 > 2_R_8_4_1_3 > 25_R_20_24_27_26 > ZINC01438792-203 $$$$ ZINC01438793 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.6812 4.9868 3.5425 C 0 0 0 0 0 0 3.2863 5.3603 2.9961 C 0 0 1 0 0 0 2.6972 5.6368 3.8721 H 0 0 0 0 0 0 3.3984 6.6088 2.0931 C 0 0 0 0 0 0 2.0198 7.1314 1.6681 C 0 0 0 0 0 0 1.1774 6.0096 1.0519 C 0 0 0 0 0 0 1.1441 4.7784 1.9746 C 0 0 0 0 0 0 2.5109 4.3035 2.2848 N 0 0 0 0 0 0 2.9254 3.0313 2.0082 C 0 0 0 0 0 0 3.9037 2.4918 2.5207 O 0 0 0 0 0 0 2.1546 2.2329 0.9946 C 0 0 0 0 0 0 1.6523 0.9591 1.3377 C 0 0 0 0 0 0 0.9248 0.1974 0.3976 C 0 0 0 0 0 0 0.7567 0.6931 -0.9146 C 0 0 0 0 0 0 1.2829 1.9484 -1.2711 C 0 0 0 0 0 0 1.9808 2.7157 -0.3206 C 0 0 0 0 0 0 1.1206 2.4126 -2.5159 N 0 0 0 0 0 0 0.3990 -1.1584 0.7792 C 0 0 0 0 0 0 1.1659 -1.9388 1.3407 O 0 0 0 0 0 0 -0.8925 -1.4588 0.4658 N 0 0 0 0 0 0 -1.9489 -0.4268 0.4205 C 0 0 0 0 0 0 -2.8242 -0.5138 1.6873 C 0 0 0 0 0 0 -3.4019 -1.9239 1.8874 C 0 0 0 0 0 0 -2.3068 -2.9979 1.7854 C 0 0 0 0 0 0 -1.4888 -2.8176 0.4925 C 0 0 2 0 0 0 -2.1937 -2.8483 -0.3401 H 0 0 0 0 0 0 -0.5332 -3.9993 0.2233 C 0 0 0 0 0 0 5.3599 4.6766 2.7470 H 0 0 0 0 0 0 5.1424 5.8351 4.0486 H 0 0 0 0 0 0 4.6237 4.1813 4.2756 H 0 0 0 0 0 0 3.9375 7.4033 2.6112 H 0 0 0 0 0 0 3.9880 6.3673 1.2072 H 0 0 0 0 0 0 1.5029 7.5368 2.5391 H 0 0 0 0 0 0 2.1280 7.9557 0.9622 H 0 0 0 0 0 0 0.1632 6.3656 0.8668 H 0 0 0 0 0 0 1.5867 5.7359 0.0793 H 0 0 0 0 0 0 0.4924 4.0174 1.5463 H 0 0 0 0 0 0 0.6580 5.0461 2.9137 H 0 0 0 0 0 0 1.8213 0.5655 2.3316 H 0 0 0 0 0 0 0.2258 0.0982 -1.6439 H 0 0 0 0 0 0 2.3984 3.6735 -0.5934 H 0 0 0 0 0 0 0.8331 1.7775 -3.2464 H 0 0 0 0 0 0 1.6859 3.1879 -2.8307 H 0 0 0 0 0 0 -1.5719 0.5919 0.3400 H 0 0 0 0 0 0 -2.5601 -0.5790 -0.4699 H 0 0 0 0 0 0 -3.6333 0.2157 1.6349 H 0 0 0 0 0 0 -2.2248 -0.2427 2.5580 H 0 0 0 0 0 0 -4.1612 -2.1123 1.1272 H 0 0 0 0 0 0 -3.9086 -1.9920 2.8508 H 0 0 0 0 0 0 -2.7627 -3.9885 1.8118 H 0 0 0 0 0 0 -1.6444 -2.9397 2.6508 H 0 0 0 0 0 0 0.1270 -4.1963 1.0685 H 0 0 0 0 0 0 -1.0955 -4.9161 0.0450 H 0 0 0 0 0 0 0.0861 -3.8218 -0.6565 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 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 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 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 39 1 0 0 0 13 14 1 0 0 0 13 18 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 42 1 0 0 0 17 43 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 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 26 1 0 0 0 25 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC01438793 > 2_S_8_4_1_3 > 25_S_20_24_27_26 > 60.1669 > 5.77508e-05 > 1 > 2_S_8_4_1_3 > 25_S_20_24_27_26 > 2_S_8_4_1_3 > 25_S_20_24_27_26 > ZINC01438793-204 $$$$ ZINC01448301 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.8503 0.3822 6.4158 C 0 0 0 0 0 0 5.5452 1.1221 6.7360 C 0 0 0 0 0 0 4.8236 1.4020 5.5436 O 0 0 0 0 0 0 3.9597 0.4892 5.0357 C 0 0 0 0 0 0 3.7180 -0.5832 5.5941 O 0 0 0 0 0 0 3.3347 0.8964 3.7362 C 0 0 0 0 0 0 3.2275 2.1831 3.2949 C 0 0 0 0 0 0 2.6036 2.4980 2.1105 O 0 0 0 0 0 0 1.9053 1.5397 1.4186 C 0 0 0 0 0 0 1.9444 0.2350 1.7603 C 0 0 0 0 0 0 2.8074 -0.2767 2.9042 C 0 0 1 0 0 0 2.1518 -0.8635 3.5508 H 0 0 0 0 0 0 3.9410 -1.1669 2.3939 C 0 0 0 0 0 0 4.9782 -0.6229 1.6104 C 0 0 0 0 0 0 6.0221 -1.4443 1.1494 C 0 0 0 0 0 0 6.0450 -2.8263 1.4623 C 0 0 0 0 0 0 5.0041 -3.3789 2.2442 C 0 0 0 0 0 0 3.9581 -2.5409 2.7056 C 0 0 0 0 0 0 5.0745 -4.7299 2.5166 O 0 0 0 0 0 0 4.0179 -5.3240 3.2552 C 0 0 0 0 0 0 7.0392 -3.6866 1.0427 O 0 0 0 0 0 0 8.0932 -3.1675 0.2473 C 0 0 0 0 0 0 1.0850 -0.7380 1.0419 C 0 0 0 0 0 0 0.9112 -1.8976 1.4145 O 0 0 0 0 0 0 0.3666 -0.2633 -0.2241 C 0 0 0 0 0 0 -0.0957 1.1973 -0.0899 C 0 0 0 0 0 0 1.0688 2.1251 0.2929 C 0 0 0 0 0 0 3.6693 3.3296 3.9274 N 0 0 0 0 0 0 6.6514 -0.5832 5.9487 H 0 0 0 0 0 0 7.4750 0.9618 5.7362 H 0 0 0 0 0 0 7.4236 0.1977 7.3241 H 0 0 0 0 0 0 5.7750 2.0693 7.2240 H 0 0 0 0 0 0 4.9385 0.5508 7.4405 H 0 0 0 0 0 0 4.9788 0.4289 1.3626 H 0 0 0 0 0 0 6.7973 -0.9877 0.5550 H 0 0 0 0 0 0 3.1508 -2.9342 3.3039 H 0 0 0 0 0 0 3.0608 -5.2109 2.7440 H 0 0 0 0 0 0 4.2102 -6.3914 3.3614 H 0 0 0 0 0 0 3.9461 -4.9010 4.2581 H 0 0 0 0 0 0 7.7190 -2.7555 -0.6907 H 0 0 0 0 0 0 8.6563 -2.4017 0.7823 H 0 0 0 0 0 0 8.7852 -3.9725 0.0003 H 0 0 0 0 0 0 -0.4848 -0.9162 -0.4180 H 0 0 0 0 0 0 1.0508 -0.3708 -1.0658 H 0 0 0 0 0 0 -0.5531 1.5345 -1.0205 H 0 0 0 0 0 0 -0.8741 1.2574 0.6727 H 0 0 0 0 0 0 1.7229 2.2796 -0.5661 H 0 0 0 0 0 0 0.6934 3.1068 0.5850 H 0 0 0 0 0 0 3.6569 4.2220 3.4551 H 0 0 0 0 0 0 4.2884 3.2570 4.7257 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 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 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 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 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 > ZINC01448301 > 11_R_6_10_13_12 > 38.0617 > 9.72707e-05 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC01448301-205 $$$$ ZINC01448302 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.4945 5.3348 -0.3931 C 0 0 0 0 0 0 4.8526 3.9678 0.1961 C 0 0 0 0 0 0 3.6801 3.1754 0.2473 O 0 0 0 0 0 0 3.7650 1.8581 0.5198 C 0 0 0 0 0 0 4.8297 1.3077 0.8189 O 0 0 0 0 0 0 2.4442 1.1522 0.4082 C 0 0 0 0 0 0 2.2865 -0.1501 0.7773 C 0 0 0 0 0 0 1.0718 -0.7905 0.7107 O 0 0 0 0 0 0 -0.0713 -0.0737 0.4601 C 0 0 0 0 0 0 -0.0418 1.2184 0.0733 C 0 0 0 0 0 0 1.2659 1.9673 -0.1461 C 0 0 2 0 0 0 1.1940 2.8801 0.4481 H 0 0 0 0 0 0 1.4620 2.3354 -1.6182 C 0 0 0 0 0 0 1.7341 1.3382 -2.5754 C 0 0 0 0 0 0 1.9375 1.6874 -3.9223 C 0 0 0 0 0 0 1.8686 3.0413 -4.3357 C 0 0 0 0 0 0 1.5843 4.0452 -3.3812 C 0 0 0 0 0 0 1.3827 3.6818 -2.0266 C 0 0 0 0 0 0 1.5264 5.3468 -3.8355 O 0 0 0 0 0 0 1.1043 6.3568 -2.9320 C 0 0 0 0 0 0 2.0630 3.4520 -5.6388 O 0 0 0 0 0 0 2.3453 2.4697 -6.6231 C 0 0 0 0 0 0 -1.3157 1.9646 -0.0958 C 0 0 0 0 0 0 -1.3676 3.1659 -0.3563 O 0 0 0 0 0 0 -2.6367 1.2211 0.1347 C 0 0 0 0 0 0 -2.5095 -0.2894 -0.1261 C 0 0 0 0 0 0 -1.3326 -0.8963 0.6522 C 0 0 0 0 0 0 3.2645 -0.9970 1.2624 N 0 0 0 0 0 0 4.0941 5.2305 -1.4024 H 0 0 0 0 0 0 3.7445 5.8405 0.2151 H 0 0 0 0 0 0 5.3733 5.9770 -0.4470 H 0 0 0 0 0 0 5.2678 4.0771 1.1987 H 0 0 0 0 0 0 5.6084 3.4832 -0.4242 H 0 0 0 0 0 0 1.7960 0.3007 -2.2788 H 0 0 0 0 0 0 2.1489 0.8940 -4.6214 H 0 0 0 0 0 0 1.1667 4.4262 -1.2764 H 0 0 0 0 0 0 1.0431 7.3080 -3.4604 H 0 0 0 0 0 0 0.1150 6.1415 -2.5254 H 0 0 0 0 0 0 1.8141 6.4802 -2.1132 H 0 0 0 0 0 0 3.2711 1.9374 -6.4011 H 0 0 0 0 0 0 1.5278 1.7538 -6.7177 H 0 0 0 0 0 0 2.4695 2.9569 -7.5900 H 0 0 0 0 0 0 -3.4029 1.6532 -0.5093 H 0 0 0 0 0 0 -2.9486 1.4001 1.1635 H 0 0 0 0 0 0 -2.3654 -0.4583 -1.1947 H 0 0 0 0 0 0 -3.4371 -0.7962 0.1417 H 0 0 0 0 0 0 -1.1532 -1.9237 0.3326 H 0 0 0 0 0 0 -1.5597 -0.9300 1.7185 H 0 0 0 0 0 0 3.0944 -1.9757 1.4414 H 0 0 0 0 0 0 4.2298 -0.6849 1.3109 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 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 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 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 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 > ZINC01448302 > 11_S_6_10_13_12 > 36.9571 > 5.76801e-05 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC01448302-206 $$$$ ZINC01452011 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.0510 2.5725 4.5557 C 0 0 0 0 0 0 -2.9596 2.3941 3.5203 C 0 0 0 0 0 0 -2.9454 1.2448 2.7008 C 0 0 0 0 0 0 -1.9269 1.0748 1.7418 C 0 0 0 0 0 0 -0.9245 2.0542 1.6089 C 0 0 0 0 0 0 -0.9312 3.2034 2.4235 C 0 0 0 0 0 0 -1.9506 3.3715 3.3820 C 0 0 0 0 0 0 0.3428 1.8459 0.3610 S 0 0 0 0 0 0 0.9068 0.4952 0.4802 O 0 0 0 0 0 0 1.2045 3.0372 0.3579 O 0 0 0 0 0 0 -0.5604 1.8834 -1.0907 N 0 0 1 0 0 0 -1.1149 3.1217 -1.4516 N 0 0 0 0 0 0 -0.6591 3.7235 -2.5544 C 0 0 0 0 0 0 0.0962 3.1255 -3.3228 O 0 0 0 0 0 0 -1.0650 5.1995 -2.8181 C 0 0 0 0 0 0 0.1265 6.0536 -2.2995 C 0 0 0 0 0 0 -0.0738 7.5640 -2.0769 C 0 0 0 0 0 0 -1.1659 8.2757 -2.8939 C 0 0 0 0 0 0 -1.1543 7.9550 -4.4074 C 0 0 0 0 0 0 -1.9254 6.6683 -4.7816 C 0 0 1 0 0 0 -2.0223 6.6454 -5.8680 H 0 0 0 0 0 0 -1.2077 5.3776 -4.3582 C 0 0 0 0 0 0 -3.3325 6.6747 -4.1736 C 0 0 0 0 0 0 -3.1960 6.7477 -2.6484 C 0 0 2 0 0 0 -4.1976 6.7289 -2.2162 H 0 0 0 0 0 0 -2.5600 8.0912 -2.2668 C 0 0 0 0 0 0 -2.4232 5.5228 -2.1036 C 0 0 0 0 0 0 -3.7504 2.1197 5.5009 H 0 0 0 0 0 0 -4.2549 3.6293 4.7313 H 0 0 0 0 0 0 -4.9792 2.1019 4.2300 H 0 0 0 0 0 0 -3.7112 0.4892 2.8054 H 0 0 0 0 0 0 -1.9035 0.2002 1.1075 H 0 0 0 0 0 0 -0.1546 3.9467 2.3124 H 0 0 0 0 0 0 -1.9516 4.2504 4.0113 H 0 0 0 0 0 0 0.0612 1.6135 -1.8595 H 0 0 0 0 0 0 -1.6601 3.6104 -0.7582 H 0 0 0 0 0 0 0.5016 5.6434 -1.3590 H 0 0 0 0 0 0 0.9623 5.9268 -2.9901 H 0 0 0 0 0 0 0.8810 8.0550 -2.2707 H 0 0 0 0 0 0 -0.2592 7.7396 -1.0165 H 0 0 0 0 0 0 -0.9354 9.3383 -2.8007 H 0 0 0 0 0 0 -0.1302 7.9106 -4.7804 H 0 0 0 0 0 0 -1.6213 8.7886 -4.9336 H 0 0 0 0 0 0 -0.2310 5.3299 -4.8427 H 0 0 0 0 0 0 -1.7657 4.5349 -4.7715 H 0 0 0 0 0 0 -3.9059 7.5234 -4.5493 H 0 0 0 0 0 0 -3.8820 5.7790 -4.4673 H 0 0 0 0 0 0 -3.2099 8.8958 -2.6142 H 0 0 0 0 0 0 -2.5178 8.2006 -1.1826 H 0 0 0 0 0 0 -3.0975 4.6713 -2.2137 H 0 0 0 0 0 0 -2.2656 5.6444 -1.0311 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 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 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 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 27 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 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 26 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 22 1 0 0 0 20 23 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 24 26 1 0 0 0 24 27 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 M END > ZINC01452011 > 20_R_22_23_19_21 > 24_S_27_23_26_25 > 21.7356 > 0.000115625 > 1 > 11_R_8_12_35 > 20_R_22_23_19_21 > 24_S_27_23_26_25 > 11_R_8_12_35 > 20_R_22_23_19_21 > 24_S_27_23_26_25 > ZINC01452011-207 $$$$ ZINC01459895 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.5905 -0.6266 1.6558 C 0 0 0 0 0 0 6.8698 -0.1586 1.2861 C 0 0 0 0 0 0 6.9887 1.0803 0.6183 C 0 0 0 0 0 0 5.8448 1.8560 0.3547 C 0 0 0 0 0 0 4.5755 1.3986 0.7538 C 0 0 0 0 0 0 4.4429 0.1615 1.4224 C 0 0 0 0 0 0 3.0893 -0.3556 1.8192 C 0 0 0 0 0 0 2.7492 -1.4687 1.4197 O 0 0 0 0 0 0 2.2886 0.4295 2.5871 N 0 0 0 0 0 0 2.7334 1.6118 3.3515 C 0 0 0 0 0 0 2.4857 1.4236 4.8601 C 0 0 0 0 0 0 1.0265 1.0551 5.1541 C 0 0 0 0 0 0 0.6005 -0.1564 4.3166 C 0 0 0 0 0 0 0.8763 0.0801 2.8217 C 0 0 0 0 0 0 5.9642 3.0300 -0.2768 N 0 0 0 0 0 0 8.0789 -1.0137 1.5389 C 0 0 0 0 0 0 8.0736 -2.1710 1.1207 O 0 0 0 0 0 0 9.1348 -0.4735 2.2027 N 0 0 0 0 0 0 9.0977 0.7724 2.9941 C 0 0 0 0 0 0 9.4528 0.5046 4.4688 C 0 0 0 0 0 0 10.7903 -0.2327 4.6057 C 0 0 0 0 0 0 10.7938 -1.5009 3.7441 C 0 0 0 0 0 0 10.4257 -1.1795 2.2854 C 0 0 0 0 0 0 5.4891 -1.5955 2.1273 H 0 0 0 0 0 0 7.9645 1.4244 0.3067 H 0 0 0 0 0 0 3.6937 1.9877 0.5466 H 0 0 0 0 0 0 2.1868 2.4830 2.9884 H 0 0 0 0 0 0 3.7895 1.8428 3.2201 H 0 0 0 0 0 0 2.7559 2.3325 5.3991 H 0 0 0 0 0 0 3.1412 0.6374 5.2381 H 0 0 0 0 0 0 0.8960 0.8446 6.2163 H 0 0 0 0 0 0 0.3809 1.9040 4.9243 H 0 0 0 0 0 0 1.1411 -1.0440 4.6494 H 0 0 0 0 0 0 -0.4585 -0.3652 4.4727 H 0 0 0 0 0 0 0.2573 0.9007 2.4575 H 0 0 0 0 0 0 0.5593 -0.7965 2.2536 H 0 0 0 0 0 0 6.8244 3.2470 -0.7592 H 0 0 0 0 0 0 5.1417 3.4690 -0.6647 H 0 0 0 0 0 0 9.8074 1.4779 2.5605 H 0 0 0 0 0 0 8.1293 1.2704 2.9764 H 0 0 0 0 0 0 8.6620 -0.0908 4.9281 H 0 0 0 0 0 0 9.4877 1.4446 5.0210 H 0 0 0 0 0 0 10.9780 -0.4852 5.6501 H 0 0 0 0 0 0 11.6041 0.4236 4.2940 H 0 0 0 0 0 0 10.0821 -2.2233 4.1473 H 0 0 0 0 0 0 11.7734 -1.9786 3.7858 H 0 0 0 0 0 0 10.4408 -2.0999 1.6986 H 0 0 0 0 0 0 11.1919 -0.5415 1.8435 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 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 14 36 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 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 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 47 1 0 0 0 23 48 1 0 0 0 M END > ZINC01459895 > 44.2835 > 5.91845e-05 > 1 > ZINC01459895-208 $$$$ ZINC01460181 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.8024 0.7968 -0.0144 C 0 0 0 0 0 0 3.6739 1.8291 -0.0046 C 0 0 0 0 0 0 2.4345 1.1353 -0.0046 O 0 0 0 0 0 0 1.2665 1.8670 0.0036 C 0 0 0 0 0 0 0.0617 1.1220 0.0031 C 0 0 0 0 0 0 -1.2074 1.7454 0.0110 C 0 0 0 0 0 0 -1.1390 3.1410 0.0190 C 0 0 0 0 0 0 -0.0285 3.9601 0.0202 C 0 0 0 0 0 0 1.2173 3.2902 0.0122 C 0 0 0 0 0 0 -0.4665 5.3613 0.0300 C 0 0 0 0 0 0 0.3078 6.4867 0.0341 C 0 0 0 0 0 0 -0.1169 7.9068 0.0439 C 0 0 0 0 0 0 -1.2462 8.3752 0.0504 O 0 0 0 0 0 0 0.9222 8.7449 0.0455 N 0 0 0 0 0 0 2.1207 8.2056 0.0383 C 0 0 0 0 0 0 3.1625 8.8529 0.0387 O 0 0 0 0 0 0 2.0855 6.4830 0.0282 S 0 0 0 0 0 0 -1.9399 5.2688 0.0342 C 0 0 0 0 0 0 -2.7657 6.1759 0.0423 O 0 0 0 0 0 0 -2.2843 3.9531 0.0276 N 0 0 0 0 0 0 -3.6561 3.3660 0.0286 C 0 0 0 0 0 0 -3.6236 1.8318 0.0194 C 0 0 0 0 0 0 -2.5104 1.0751 0.0113 C 0 0 0 0 0 0 -2.5519 -0.4413 0.0024 C 0 0 0 0 0 0 -4.4282 3.8179 -1.2301 C 0 0 0 0 0 0 -4.4199 3.8029 1.2977 C 0 0 0 0 0 0 4.7431 0.1627 -0.8992 H 0 0 0 0 0 0 5.7778 1.2834 -0.0147 H 0 0 0 0 0 0 4.7489 0.1524 0.8634 H 0 0 0 0 0 0 3.7540 2.4672 -0.8860 H 0 0 0 0 0 0 3.7599 2.4568 0.8838 H 0 0 0 0 0 0 0.1267 0.0442 -0.0035 H 0 0 0 0 0 0 2.1315 3.8550 0.0125 H 0 0 0 0 0 0 0.7872 9.7407 0.0518 H 0 0 0 0 0 0 -4.5872 1.3426 0.0197 H 0 0 0 0 0 0 -2.0490 -0.8405 0.8837 H 0 0 0 0 0 0 -3.5773 -0.8119 0.0036 H 0 0 0 0 0 0 -2.0548 -0.8300 -0.8868 H 0 0 0 0 0 0 -5.4162 3.3588 -1.2775 H 0 0 0 0 0 0 -4.5826 4.8971 -1.2552 H 0 0 0 0 0 0 -3.8954 3.5416 -2.1409 H 0 0 0 0 0 0 -3.8811 3.5159 2.2016 H 0 0 0 0 0 0 -4.5740 4.8817 1.3366 H 0 0 0 0 0 0 -5.4076 3.3432 1.3461 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 17 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 34 1 0 0 0 15 16 2 0 0 0 15 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 25 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01460181 > 9.76453 > 6.16109e-05 > 1 > ZINC01460181-209 $$$$ ZINC01461157 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8032 -0.2808 -3.3089 C 0 0 0 0 0 0 0.5680 0.2893 -2.0295 O 0 0 0 0 0 0 0.3259 -0.5663 -0.9734 C 0 0 0 0 0 0 0.3181 -1.9773 -1.0728 C 0 0 0 0 0 0 0.0626 -2.7759 0.0634 C 0 0 0 0 0 0 -0.1941 -2.1560 1.3051 C 0 0 0 0 0 0 -0.1905 -0.7449 1.4264 C 0 0 0 0 0 0 0.0734 0.0304 0.2767 C 0 0 0 0 0 0 0.0899 1.3915 0.3422 O 0 0 0 0 0 0 -0.4296 -0.0733 2.6079 O 0 0 0 0 0 0 -0.7343 -0.8300 3.7684 C 0 0 0 0 0 0 0.0528 -4.3000 -0.0329 C 0 0 1 0 0 0 0.1577 -4.6872 0.9815 H 0 0 0 0 0 0 -1.2838 -4.8510 -0.5776 C 0 0 0 0 0 0 -1.3395 -4.9145 -2.1070 C 0 0 0 0 0 0 -2.4044 -4.7819 -2.7003 O 0 0 0 0 0 0 -0.1981 -5.1559 -2.7643 N 0 0 0 0 0 0 1.0751 -5.2503 -2.1509 C 0 0 0 0 0 0 1.2462 -4.8435 -0.8104 C 0 0 0 0 0 0 2.5205 -4.9130 -0.2161 C 0 0 0 0 0 0 3.6337 -5.3913 -0.9514 C 0 0 0 0 0 0 3.4604 -5.8019 -2.2944 C 0 0 0 0 0 0 2.1760 -5.7232 -2.8900 C 0 0 0 0 0 0 4.5817 -6.2582 -2.9568 O 0 0 0 0 0 0 4.4478 -6.6987 -4.2993 C 0 0 0 0 0 0 4.9073 -5.4830 -0.4299 O 0 0 0 0 0 0 5.1368 -5.0100 0.8887 C 0 0 0 0 0 0 -0.0528 -0.8659 -3.6483 H 0 0 0 0 0 0 0.9653 0.5162 -4.0344 H 0 0 0 0 0 0 1.6940 -0.9106 -3.3070 H 0 0 0 0 0 0 0.5088 -2.4646 -2.0155 H 0 0 0 0 0 0 -0.3934 -2.7816 2.1608 H 0 0 0 0 0 0 0.2747 1.7244 -0.5239 H 0 0 0 0 0 0 -1.6380 -1.4251 3.6306 H 0 0 0 0 0 0 0.0933 -1.4836 4.0465 H 0 0 0 0 0 0 -0.9116 -0.1507 4.6022 H 0 0 0 0 0 0 -1.4042 -5.8802 -0.2393 H 0 0 0 0 0 0 -2.1342 -4.2956 -0.1808 H 0 0 0 0 0 0 -0.2680 -5.2765 -3.7629 H 0 0 0 0 0 0 2.6233 -4.5829 0.8058 H 0 0 0 0 0 0 2.0196 -6.0242 -3.9137 H 0 0 0 0 0 0 3.7576 -7.5398 -4.3766 H 0 0 0 0 0 0 4.1129 -5.8917 -4.9523 H 0 0 0 0 0 0 5.4181 -7.0353 -4.6642 H 0 0 0 0 0 0 6.1933 -5.1236 1.1313 H 0 0 0 0 0 0 4.8899 -3.9515 0.9821 H 0 0 0 0 0 0 4.5676 -5.5823 1.6222 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 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 19 1 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 2 0 0 0 15 17 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 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 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 M END > ZINC01461157 > 12_R_19_5_14_13 > 9.47739 > 7.92254e-05 > 1 > 12_R_19_5_14_13 > 12_R_19_5_14_13 > ZINC01461157-210 $$$$ ZINC01461158 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.4691 3.8033 -4.7479 C 0 0 0 0 0 0 3.2893 3.2465 -5.3051 O 0 0 0 0 0 0 2.2302 2.9693 -4.4650 C 0 0 0 0 0 0 2.2321 3.2412 -3.0751 C 0 0 0 0 0 0 1.1099 2.9336 -2.2763 C 0 0 0 0 0 0 -0.0249 2.3398 -2.8709 C 0 0 0 0 0 0 -0.0472 2.0595 -4.2572 C 0 0 0 0 0 0 1.0811 2.3808 -5.0358 C 0 0 0 0 0 0 1.0297 2.1014 -6.3687 O 0 0 0 0 0 0 -1.1128 1.4842 -4.9204 O 0 0 0 0 0 0 -2.2573 1.1269 -4.1590 C 0 0 0 0 0 0 1.1438 3.2411 -0.7809 C 0 0 2 0 0 0 1.9459 3.9623 -0.6188 H 0 0 0 0 0 0 1.4896 2.0000 0.0719 C 0 0 0 0 0 0 0.2680 1.1514 0.4375 C 0 0 0 0 0 0 0.3722 -0.0602 0.5944 O 0 0 0 0 0 0 -0.9000 1.7818 0.6153 N 0 0 0 0 0 0 -1.1080 3.1637 0.3842 C 0 0 0 0 0 0 -0.1311 3.9219 -0.2958 C 0 0 0 0 0 0 -0.3572 5.2884 -0.5475 C 0 0 0 0 0 0 -1.5567 5.9111 -0.1208 C 0 0 0 0 0 0 -2.5341 5.1507 0.5637 C 0 0 0 0 0 0 -2.3041 3.7731 0.8084 C 0 0 0 0 0 0 -3.6798 5.8138 0.9537 O 0 0 0 0 0 0 -4.6770 5.0927 1.6608 C 0 0 0 0 0 0 -1.8406 7.2435 -0.3369 O 0 0 0 0 0 0 -0.9194 8.0213 -1.0862 C 0 0 0 0 0 0 4.9081 3.1413 -4.0004 H 0 0 0 0 0 0 5.2068 3.9426 -5.5380 H 0 0 0 0 0 0 4.2765 4.7796 -4.3014 H 0 0 0 0 0 0 3.0924 3.6886 -2.6029 H 0 0 0 0 0 0 -0.8734 2.1069 -2.2478 H 0 0 0 0 0 0 0.1896 1.7072 -6.5533 H 0 0 0 0 0 0 -2.0117 0.3931 -3.3900 H 0 0 0 0 0 0 -2.7144 2.0008 -3.6925 H 0 0 0 0 0 0 -3.0017 0.6779 -4.8165 H 0 0 0 0 0 0 1.9084 2.3315 1.0221 H 0 0 0 0 0 0 2.2569 1.3903 -0.4062 H 0 0 0 0 0 0 -1.6732 1.2196 0.9361 H 0 0 0 0 0 0 0.4017 5.8392 -1.0808 H 0 0 0 0 0 0 -3.0363 3.1709 1.3225 H 0 0 0 0 0 0 -5.0818 4.2777 1.0594 H 0 0 0 0 0 0 -4.2914 4.6950 2.6005 H 0 0 0 0 0 0 -5.5012 5.7640 1.9016 H 0 0 0 0 0 0 -1.3085 9.0338 -1.1922 H 0 0 0 0 0 0 0.0456 8.0909 -0.5826 H 0 0 0 0 0 0 -0.7778 7.6165 -2.0892 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 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 19 1 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 2 0 0 0 15 17 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 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 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 M END > ZINC01461158 > 12_S_19_5_14_13 > 9.47739 > 7.56803e-05 > 1 > 12_S_19_5_14_13 > 12_S_19_5_14_13 > ZINC01461158-211 $$$$ ZINC01471233 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.9802 8.4374 1.0285 C 0 0 0 0 0 0 3.5975 7.9623 0.6382 C 0 0 0 0 0 0 2.5431 8.7676 0.4384 C 0 0 0 0 0 0 1.2751 8.1876 0.0752 C 0 0 0 0 0 0 1.1430 6.8502 -0.0352 C 0 0 0 0 0 0 2.3367 5.9655 0.1375 C 0 0 0 0 0 0 2.3035 4.7489 -0.0462 O 0 0 0 0 0 0 3.5106 6.5952 0.4931 O 0 0 0 0 0 0 -0.1841 6.1887 -0.3871 C 0 0 2 0 0 0 0.0245 5.5171 -1.2219 H 0 0 0 0 0 0 -1.1860 7.2398 -0.8826 C 0 0 0 0 0 0 -0.9396 8.5697 -0.7264 C 0 0 0 0 0 0 0.2230 9.0380 -0.1626 O 0 0 0 0 0 0 -1.7648 9.6140 -1.0972 N 0 0 0 0 0 0 -2.4407 6.7330 -1.5324 C 0 0 0 0 0 0 -3.4170 7.4376 -1.8086 O 0 0 0 0 0 0 -2.4064 5.4104 -1.7862 O 0 0 0 0 0 0 -3.5462 4.7739 -2.3362 C 0 0 0 0 0 0 -0.7346 5.3810 0.7898 C 0 0 0 0 0 0 -1.2464 6.0344 1.9285 C 0 0 0 0 0 0 -1.7625 5.2867 3.0017 C 0 0 0 0 0 0 -1.7693 3.8702 2.9576 C 0 0 0 0 0 0 -1.2453 3.2086 1.8230 C 0 0 0 0 0 0 -0.7346 3.9724 0.7441 C 0 0 0 0 0 0 -1.2685 1.8291 1.8339 O 0 0 0 0 0 0 -0.6016 1.1366 0.7897 C 0 0 0 0 0 0 -2.2611 3.0776 3.9746 O 0 0 0 0 0 0 -2.7866 3.7092 5.1314 C 0 0 0 0 0 0 4.9395 9.0074 1.9570 H 0 0 0 0 0 0 5.6534 7.5923 1.1764 H 0 0 0 0 0 0 5.3978 9.0744 0.2485 H 0 0 0 0 0 0 2.6365 9.8377 0.5553 H 0 0 0 0 0 0 -1.5645 10.5728 -0.8536 H 0 0 0 0 0 0 -2.6978 9.4208 -1.4491 H 0 0 0 0 0 0 -3.7971 5.1978 -3.3094 H 0 0 0 0 0 0 -3.3504 3.7098 -2.4667 H 0 0 0 0 0 0 -4.4073 4.8833 -1.6756 H 0 0 0 0 0 0 -1.2507 7.1139 1.9822 H 0 0 0 0 0 0 -2.1494 5.8265 3.8513 H 0 0 0 0 0 0 -0.3306 3.4935 -0.1342 H 0 0 0 0 0 0 -0.6407 0.0656 0.9873 H 0 0 0 0 0 0 0.4496 1.4223 0.7277 H 0 0 0 0 0 0 -1.0826 1.3113 -0.1735 H 0 0 0 0 0 0 -3.6427 4.3396 4.8874 H 0 0 0 0 0 0 -3.1283 2.9471 5.8317 H 0 0 0 0 0 0 -2.0280 4.3064 5.6390 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 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 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 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 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01471233 > 9_S_5_11_19_10 > 40.8522 > 0.000112665 > 1 > 9_S_5_11_19_10 > 9_S_5_11_19_10 > ZINC01471233-212 $$$$ ZINC01471234 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.5240 5.3321 1.5285 C 0 0 0 0 0 0 2.3263 3.9577 0.9272 C 0 0 0 0 0 0 1.2225 3.2104 1.0804 C 0 0 0 0 0 0 1.1566 1.9170 0.4486 C 0 0 0 0 0 0 2.1801 1.4752 -0.3100 C 0 0 0 0 0 0 3.4269 2.2927 -0.4307 C 0 0 0 0 0 0 4.4311 1.9025 -1.0259 O 0 0 0 0 0 0 3.4082 3.5213 0.1947 O 0 0 0 0 0 0 2.1442 0.1284 -1.0223 C 0 0 1 0 0 0 3.0677 -0.3843 -0.7470 H 0 0 0 0 0 0 0.9759 -0.7176 -0.4995 C 0 0 0 0 0 0 0.0009 -0.1631 0.2723 C 0 0 0 0 0 0 0.0316 1.1565 0.6552 O 0 0 0 0 0 0 -1.1149 -0.7995 0.7811 N 0 0 0 0 0 0 0.9581 -2.1682 -0.8850 C 0 0 0 0 0 0 -0.0002 -2.9265 -0.7041 O 0 0 0 0 0 0 2.1045 -2.5744 -1.4644 O 0 0 0 0 0 0 2.2129 -3.9026 -1.9450 C 0 0 0 0 0 0 2.0926 0.3016 -2.5415 C 0 0 0 0 0 0 0.9236 0.7780 -3.1676 C 0 0 0 0 0 0 0.8781 0.9232 -4.5655 C 0 0 0 0 0 0 2.0050 0.6007 -5.3620 C 0 0 0 0 0 0 3.1852 0.1341 -4.7383 C 0 0 0 0 0 0 3.2173 -0.0154 -3.3294 C 0 0 0 0 0 0 4.2556 -0.1581 -5.5584 O 0 0 0 0 0 0 5.5020 -0.4671 -4.9535 C 0 0 0 0 0 0 2.0266 0.7190 -6.7367 O 0 0 0 0 0 0 0.8615 1.1923 -7.3940 C 0 0 0 0 0 0 3.4822 5.7546 1.2241 H 0 0 0 0 0 0 1.7339 6.0086 1.2016 H 0 0 0 0 0 0 2.5052 5.2774 2.6172 H 0 0 0 0 0 0 0.3875 3.5730 1.6624 H 0 0 0 0 0 0 -1.8515 -0.2996 1.2568 H 0 0 0 0 0 0 -1.3180 -1.7573 0.5106 H 0 0 0 0 0 0 2.0870 -4.6213 -1.1343 H 0 0 0 0 0 0 1.4588 -4.1013 -2.7076 H 0 0 0 0 0 0 3.1958 -4.0573 -2.3897 H 0 0 0 0 0 0 0.0531 1.0297 -2.5786 H 0 0 0 0 0 0 -0.0378 1.2857 -5.0044 H 0 0 0 0 0 0 4.1039 -0.3709 -2.8280 H 0 0 0 0 0 0 5.8356 0.3344 -4.2926 H 0 0 0 0 0 0 5.4512 -1.4016 -4.3935 H 0 0 0 0 0 0 6.2570 -0.5894 -5.7298 H 0 0 0 0 0 0 1.0452 1.2274 -8.4677 H 0 0 0 0 0 0 0.0121 0.5288 -7.2268 H 0 0 0 0 0 0 0.6039 2.2018 -7.0710 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 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 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 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 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01471234 > 9_R_5_11_19_10 > 40.8522 > 0.000103654 > 1 > 9_R_5_11_19_10 > 9_R_5_11_19_10 > ZINC01471234-213 $$$$ ZINC01476211 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.1125 3.4668 3.6794 C 0 0 0 0 0 0 -1.2069 4.7200 3.6972 C 0 0 0 0 0 0 -1.3742 5.5216 2.3859 C 0 0 0 0 0 0 -0.6896 4.8528 1.2047 C 0 0 0 0 0 0 0.3162 3.9582 1.2937 C 0 0 0 0 0 0 0.9198 3.2841 0.0646 C 0 0 2 0 0 0 1.9882 3.4898 0.1181 H 0 0 0 0 0 0 0.3949 3.9572 -1.2153 C 0 0 0 0 0 0 -0.6310 4.8532 -1.1744 C 0 0 0 0 0 0 -1.2269 5.2358 0.0023 O 0 0 0 0 0 0 -1.2051 5.5045 -2.2494 N 0 0 0 0 0 0 1.0583 3.5805 -2.5078 C 0 0 0 0 0 0 0.6043 3.8379 -3.6275 O 0 0 0 0 0 0 2.2122 2.9158 -2.3306 O 0 0 0 0 0 0 2.9417 2.4599 -3.4558 C 0 0 0 0 0 0 0.6495 1.7727 0.0710 C 0 0 0 0 0 0 -0.6979 1.3320 0.0057 C 0 0 0 0 0 0 -0.9529 -0.0464 0.0230 C 0 0 0 0 0 0 0.0666 -0.9688 0.0999 C 0 0 0 0 0 0 1.4100 -0.5726 0.1646 C 0 0 0 0 0 0 1.7030 0.8104 0.1503 C 0 0 0 0 0 0 3.3664 1.2774 0.2237 Cl 0 0 0 0 0 0 -0.4528 -2.2228 0.0992 O 0 0 0 0 0 0 -1.8459 -2.0606 0.0219 C 0 0 0 0 0 0 -2.1464 -0.6892 -0.0269 O 0 0 0 0 0 0 0.8738 3.6264 2.6290 C 0 0 0 0 0 0 1.8068 2.8446 2.8013 O 0 0 0 0 0 0 0.2819 4.3272 3.8592 C 0 0 0 0 0 0 -1.6267 5.6004 4.8889 C 0 0 0 0 0 0 -1.9970 2.8820 4.5929 H 0 0 0 0 0 0 -3.1656 3.7397 3.6010 H 0 0 0 0 0 0 -1.8932 2.8023 2.8428 H 0 0 0 0 0 0 -2.4299 5.6735 2.1555 H 0 0 0 0 0 0 -0.9362 6.5154 2.4891 H 0 0 0 0 0 0 -0.9444 5.2393 -3.1945 H 0 0 0 0 0 0 -2.0479 6.0515 -2.1537 H 0 0 0 0 0 0 3.8414 1.9398 -3.1271 H 0 0 0 0 0 0 2.3449 1.7670 -4.0502 H 0 0 0 0 0 0 3.2415 3.2953 -4.0896 H 0 0 0 0 0 0 -1.5167 2.0339 -0.0548 H 0 0 0 0 0 0 2.1997 -1.3056 0.2259 H 0 0 0 0 0 0 -2.3154 -2.5073 0.8992 H 0 0 0 0 0 0 -2.2222 -2.5502 -0.8772 H 0 0 0 0 0 0 0.4113 3.6784 4.7258 H 0 0 0 0 0 0 0.8852 5.2159 4.0447 H 0 0 0 0 0 0 -1.0176 6.5028 4.9563 H 0 0 0 0 0 0 -2.6676 5.9159 4.8048 H 0 0 0 0 0 0 -1.5222 5.0668 5.8346 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 28 1 0 0 0 2 3 1 0 0 0 2 29 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 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 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 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 15 37 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 25 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 20 41 1 0 0 0 21 22 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 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01476211 > 6_R_16_8_5_7 > 46.1909 > 7.26104e-05 > 1 > 6_R_16_8_5_7 > 6_R_16_8_5_7 > ZINC01476211-214 $$$$ ZINC01482659 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.0004 -3.8399 4.8229 H 0 0 0 0 0 0 -3.7559 -4.6305 4.2472 N 0 0 0 0 0 0 -3.0823 -4.3210 3.2196 C 0 0 0 0 0 0 -2.7614 -2.8400 2.9705 C 0 0 2 0 0 0 -2.7970 -2.3298 3.9346 H 0 0 0 0 0 0 -3.8798 -2.2309 2.0982 C 0 0 0 0 0 0 -3.6757 -0.7355 1.8895 C 0 0 0 0 0 0 -2.3141 -0.4020 1.2473 C 0 0 2 0 0 0 -2.3028 -0.7971 0.2324 H 0 0 0 0 0 0 -1.1193 -1.0671 2.0165 C 0 0 2 0 0 0 -0.2725 -1.0954 1.3334 H 0 0 0 0 0 0 -1.3390 -2.5856 2.3798 C 0 0 2 0 0 0 -1.1832 -3.4329 1.0870 C 0 0 0 0 0 0 -1.4048 -4.9432 1.2957 C 0 0 0 0 0 0 -2.6187 -5.3082 2.1570 C 0 0 0 0 0 0 -3.1462 -6.4086 1.9991 O 0 0 0 0 0 0 -0.2479 -3.0422 3.3879 C 0 0 0 0 0 0 -0.6166 -0.1113 3.1379 C 0 0 0 0 0 0 -0.0738 1.2359 2.5741 C 0 0 0 0 0 0 -0.7079 1.6499 1.2135 C 0 0 1 0 0 0 -2.1595 1.1450 1.2065 C 0 0 1 0 0 0 -2.5503 1.4723 2.1751 H 0 0 0 0 0 0 -2.9736 2.0139 0.2202 C 0 0 1 0 0 0 -4.0022 2.0713 0.5799 H 0 0 0 0 0 0 -2.3097 3.4049 0.3658 C 0 0 0 0 0 0 -0.9746 3.1473 1.0581 C 0 0 0 0 0 0 -0.2075 4.0326 1.4282 O 0 0 0 0 0 0 -3.0154 1.4974 -1.2357 C 0 0 0 0 0 0 -3.9312 2.3304 -2.1432 C 0 0 0 0 0 0 0.1436 1.1904 -0.0055 C 0 0 0 0 0 0 -3.9464 -2.7307 1.1314 H 0 0 0 0 0 0 -4.8485 -2.3879 2.5767 H 0 0 0 0 0 0 -4.4832 -0.3436 1.2695 H 0 0 0 0 0 0 -3.7709 -0.2424 2.8580 H 0 0 0 0 0 0 -1.8658 -3.0871 0.3112 H 0 0 0 0 0 0 -0.1857 -3.2922 0.6684 H 0 0 0 0 0 0 -0.5291 -5.3866 1.7684 H 0 0 0 0 0 0 -1.5068 -5.4372 0.3295 H 0 0 0 0 0 0 -0.3777 -2.5731 4.3634 H 0 0 0 0 0 0 -0.2561 -4.1141 3.5805 H 0 0 0 0 0 0 0.7525 -2.7964 3.0289 H 0 0 0 0 0 0 0.1885 -0.5440 3.7283 H 0 0 0 0 0 0 -1.4303 0.0770 3.8392 H 0 0 0 0 0 0 1.0097 1.1739 2.4699 H 0 0 0 0 0 0 -0.2343 2.0122 3.3246 H 0 0 0 0 0 0 -2.1449 3.8987 -0.5908 H 0 0 0 0 0 0 -2.9085 4.0645 0.9934 H 0 0 0 0 0 0 -2.0184 1.4615 -1.6710 H 0 0 0 0 0 0 -3.3889 0.4738 -1.2485 H 0 0 0 0 0 0 -3.9726 1.9035 -3.1457 H 0 0 0 0 0 0 -4.9505 2.3595 -1.7567 H 0 0 0 0 0 0 -3.5816 3.3579 -2.2420 H 0 0 0 0 0 0 -0.1476 0.2133 -0.3850 H 0 0 0 0 0 0 1.2042 1.1429 0.2407 H 0 0 0 0 0 0 0.0677 1.8739 -0.8525 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 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 21 1 0 0 0 8 10 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 17 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 2 0 0 0 17 39 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 19 44 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 2 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 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 > ZINC01482659 > 4_R_3_12_6_5 > 8_R_21_10_7_9 > 10_R_12_8_18_11 > 12_S_4_10_13_17 > 20_S_26_21_19_30 > 21_S_20_8_23_22 > 23_R_21_25_28_24 > 81.8808 > 0.000118159 > 1 > 4_R_3_12_6_5 > 8_R_21_10_7_9 > 10_R_12_8_18_11 > 12_S_4_10_13_17 > 20_S_26_21_19_30 > 21_S_20_8_23_22 > 23_R_21_25_28_24 > 4_R_3_12_6_5 > 8_R_21_10_7_9 > 10_R_12_8_18_11 > 12_S_4_10_13_17 > 20_S_26_21_19_30 > 21_S_20_8_23_22 > 23_R_21_25_28_24 > ZINC01482659-215 $$$$ ZINC01487091 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.9566 -1.1927 -1.3788 C 0 0 0 0 0 0 1.1349 -0.1930 -0.5510 C 0 0 0 0 0 0 1.9072 1.1004 -0.2503 C 0 0 0 0 0 0 1.9679 2.1903 -1.0794 C 0 0 0 0 0 0 2.6791 3.3590 -0.7607 N 0 0 0 0 0 0 3.3653 3.4286 0.4694 C 0 0 0 0 0 0 4.0111 4.4040 0.8432 O 0 0 0 0 0 0 3.2941 2.3270 1.2965 N 0 0 0 0 0 0 3.7911 2.3810 2.1710 H 0 0 0 0 0 0 2.6122 1.1521 1.0330 C 0 0 0 0 0 0 2.6447 0.2573 1.8741 O 0 0 0 0 0 0 2.7662 4.5367 -1.6148 C 0 0 0 0 0 0 3.8746 4.4538 -2.6873 C 0 0 0 0 0 0 5.3068 4.4080 -2.1485 C 0 0 0 0 0 0 6.1863 4.8106 -3.3363 C 0 0 0 0 0 0 5.2921 5.6455 -4.2662 C 0 0 0 0 0 0 3.9003 5.6639 -3.6226 C 0 0 0 0 0 0 1.2409 2.1281 -2.3695 C 0 0 0 0 0 0 1.8263 1.8182 -3.4078 O 0 0 0 0 0 0 -0.2204 2.4440 -2.3559 C 0 0 0 0 0 0 -0.8722 2.9275 -1.1946 C 0 0 0 0 0 0 -2.2533 3.2076 -1.2115 C 0 0 0 0 0 0 -2.9963 3.0045 -2.3908 C 0 0 0 0 0 0 -2.3602 2.5289 -3.5538 C 0 0 0 0 0 0 -0.9788 2.2500 -3.5330 C 0 0 0 0 0 0 -3.1592 2.3104 -4.8219 C 0 0 0 0 0 0 -2.9377 3.7208 0.0387 C 0 0 0 0 0 0 2.8708 -1.4782 -0.8568 H 0 0 0 0 0 0 1.3863 -2.1033 -1.5647 H 0 0 0 0 0 0 2.2399 -0.7788 -2.3472 H 0 0 0 0 0 0 0.1961 0.0204 -1.0610 H 0 0 0 0 0 0 0.8276 -0.6684 0.3821 H 0 0 0 0 0 0 1.7855 4.6669 -2.0718 H 0 0 0 0 0 0 2.8842 5.4203 -0.9845 H 0 0 0 0 0 0 3.7228 3.5665 -3.3025 H 0 0 0 0 0 0 5.4264 5.1387 -1.3470 H 0 0 0 0 0 0 5.5737 3.4305 -1.7454 H 0 0 0 0 0 0 6.5337 3.9201 -3.8622 H 0 0 0 0 0 0 7.0700 5.3613 -3.0114 H 0 0 0 0 0 0 5.2475 5.1803 -5.2520 H 0 0 0 0 0 0 5.6780 6.6566 -4.4021 H 0 0 0 0 0 0 3.0998 5.6348 -4.3630 H 0 0 0 0 0 0 3.7807 6.5823 -3.0456 H 0 0 0 0 0 0 -0.3256 3.0950 -0.2778 H 0 0 0 0 0 0 -4.0565 3.2143 -2.4044 H 0 0 0 0 0 0 -0.4975 1.8808 -4.4287 H 0 0 0 0 0 0 -3.5511 1.2935 -4.8487 H 0 0 0 0 0 0 -3.9982 3.0044 -4.8787 H 0 0 0 0 0 0 -2.5377 2.4627 -5.7049 H 0 0 0 0 0 0 -3.2362 2.8864 0.6736 H 0 0 0 0 0 0 -2.2708 4.3672 0.6099 H 0 0 0 0 0 0 -3.8289 4.2972 -0.2115 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 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 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 33 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 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 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 42 1 0 0 0 17 43 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 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 26 1 0 0 0 25 46 1 0 0 0 26 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 27 52 1 0 0 0 M END > ZINC01487091 > 6.40881 > 7.00712e-05 > 1 > ZINC01487091-216 $$$$ ZINC01491589 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.3317 -0.3910 1.4180 C 0 0 0 0 0 0 -2.1288 0.4940 0.3271 O 0 0 0 0 0 0 -0.9981 1.2869 0.3311 C 0 0 0 0 0 0 0.0121 1.2234 1.3228 C 0 0 0 0 0 0 1.1478 2.0527 1.2418 C 0 0 0 0 0 0 1.2916 2.9569 0.1703 C 0 0 0 0 0 0 0.2822 3.0379 -0.8121 C 0 0 0 0 0 0 -0.8487 2.2035 -0.7330 C 0 0 0 0 0 0 -1.7958 2.2662 -1.6775 N 0 0 0 0 0 0 2.5027 3.7964 0.0856 C 0 0 0 0 0 0 3.2278 4.0297 -1.0307 C 0 0 0 0 0 0 4.2918 4.9740 -0.6704 C 0 0 0 0 0 0 5.1785 5.3983 -1.4088 O 0 0 0 0 0 0 4.1777 5.4064 0.7799 C 0 0 0 0 0 0 2.9602 4.6187 1.2753 C 0 0 0 0 0 0 3.0987 3.3653 -2.3505 C 0 0 0 0 0 0 2.8158 1.9853 -2.4359 C 0 0 0 0 0 0 2.6329 1.3611 -3.6916 C 0 0 0 0 0 0 2.7821 2.1303 -4.8668 C 0 0 0 0 0 0 3.0845 3.5098 -4.8033 C 0 0 0 0 0 0 3.2323 4.1209 -3.5346 C 0 0 0 0 0 0 3.2097 4.1871 -5.9993 O 0 0 0 0 0 0 3.5951 5.5530 -5.9641 C 0 0 0 0 0 0 2.6057 1.5292 -6.0857 O 0 0 0 0 0 0 3.8201 1.0852 -6.6650 C 0 0 0 0 0 0 2.3230 0.0250 -3.8373 O 0 0 0 0 0 0 1.8245 -0.6687 -2.7026 C 0 0 0 0 0 0 -1.5422 -1.1415 1.4744 H 0 0 0 0 0 0 -2.3880 0.1485 2.3645 H 0 0 0 0 0 0 -3.2766 -0.9172 1.2827 H 0 0 0 0 0 0 -0.0572 0.5395 2.1540 H 0 0 0 0 0 0 1.9122 1.9793 2.0014 H 0 0 0 0 0 0 0.3805 3.7363 -1.6304 H 0 0 0 0 0 0 -1.5505 2.5756 -2.6060 H 0 0 0 0 0 0 -2.4920 1.5332 -1.6381 H 0 0 0 0 0 0 4.0245 6.4837 0.8426 H 0 0 0 0 0 0 5.0858 5.1429 1.3219 H 0 0 0 0 0 0 2.1609 5.2902 1.5914 H 0 0 0 0 0 0 3.2201 3.9751 2.1158 H 0 0 0 0 0 0 2.7322 1.4160 -1.5238 H 0 0 0 0 0 0 3.4497 5.1745 -3.4495 H 0 0 0 0 0 0 2.8445 6.1656 -5.4630 H 0 0 0 0 0 0 4.5591 5.6840 -5.4703 H 0 0 0 0 0 0 3.6946 5.9241 -6.9840 H 0 0 0 0 0 0 4.5022 1.9167 -6.8474 H 0 0 0 0 0 0 4.3192 0.3577 -6.0233 H 0 0 0 0 0 0 3.6141 0.6044 -7.6210 H 0 0 0 0 0 0 1.4646 -1.6499 -3.0114 H 0 0 0 0 0 0 2.6058 -0.8247 -1.9580 H 0 0 0 0 0 0 0.9873 -0.1404 -2.2429 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 10 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 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 16 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 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 26 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 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01491589 > 34.7299 > 8.73626e-05 > 1 > ZINC01491589-217 $$$$ ZINC01542804 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.3094 2.2041 -1.8367 C 0 0 0 0 0 0 -0.1181 1.9529 -0.3333 C 0 0 0 0 0 0 -0.3127 3.2238 0.5074 C 0 0 0 0 0 0 -1.5203 3.6930 0.9564 C 0 0 0 0 0 0 -1.6506 4.8674 1.7153 N 0 0 0 0 0 0 -0.5003 5.6252 2.0122 C 0 0 0 0 0 0 -0.5213 6.6822 2.6378 O 0 0 0 0 0 0 0.7109 5.1343 1.5708 N 0 0 0 0 0 0 1.5308 5.6765 1.7906 H 0 0 0 0 0 0 0.9016 3.9749 0.8390 C 0 0 0 0 0 0 2.0482 3.6673 0.5227 O 0 0 0 0 0 0 -2.9058 5.4039 2.2168 C 0 0 0 0 0 0 -3.5237 6.4188 1.2741 C 0 0 0 0 0 0 -4.7303 6.2834 0.7018 C 0 0 0 0 0 0 -5.3501 7.2970 -0.2347 C 0 0 0 0 0 0 -2.7462 2.9388 0.6008 C 0 0 0 0 0 0 -3.4796 3.3243 -0.3106 O 0 0 0 0 0 0 -3.0575 1.7070 1.3889 C 0 0 0 0 0 0 -2.3302 1.3593 2.5538 C 0 0 0 0 0 0 -2.6406 0.1850 3.2687 C 0 0 0 0 0 0 -3.6814 -0.6532 2.8238 C 0 0 0 0 0 0 -4.4163 -0.3164 1.6706 C 0 0 0 0 0 0 -4.1030 0.8586 0.9581 C 0 0 0 0 0 0 -5.5355 -1.2178 1.1923 C 0 0 0 0 0 0 -1.8517 -0.1769 4.5103 C 0 0 0 0 0 0 -0.1525 1.2874 -2.4059 H 0 0 0 0 0 0 0.4009 2.9454 -2.2053 H 0 0 0 0 0 0 -1.3143 2.5632 -2.0621 H 0 0 0 0 0 0 -0.7893 1.1596 -0.0072 H 0 0 0 0 0 0 0.8786 1.5424 -0.1634 H 0 0 0 0 0 0 -3.5778 4.5700 2.4160 H 0 0 0 0 0 0 -2.7196 5.8532 3.1947 H 0 0 0 0 0 0 -2.9327 7.3017 1.0729 H 0 0 0 0 0 0 -5.3194 5.3989 0.9004 H 0 0 0 0 0 0 -4.6958 8.1569 -0.3819 H 0 0 0 0 0 0 -5.5396 6.8405 -1.2066 H 0 0 0 0 0 0 -6.2985 7.6521 0.1688 H 0 0 0 0 0 0 -1.5299 1.9869 2.9182 H 0 0 0 0 0 0 -3.9178 -1.5566 3.3681 H 0 0 0 0 0 0 -4.6680 1.1092 0.0703 H 0 0 0 0 0 0 -5.1468 -1.9647 0.4998 H 0 0 0 0 0 0 -6.0041 -1.7356 2.0297 H 0 0 0 0 0 0 -6.3072 -0.6425 0.6798 H 0 0 0 0 0 0 -0.9495 -0.7243 4.2365 H 0 0 0 0 0 0 -1.5584 0.7181 5.0597 H 0 0 0 0 0 0 -2.4420 -0.8024 5.1806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 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 31 1 0 0 0 12 32 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 35 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 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 25 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01542804 > -11.4129 > 6.11009e-05 > 1 > ZINC01542804-218 $$$$ ZINC01542805 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.3519 1.0310 -5.9325 C 0 0 0 0 0 0 3.4156 1.6422 -4.5500 C 0 0 0 0 0 0 3.6971 0.9563 -3.4315 C 0 0 0 0 0 0 3.7646 1.5753 -2.0474 C 0 0 0 0 0 0 2.7493 1.0496 -1.1463 N 0 0 0 0 0 0 2.8809 -0.1105 -0.3634 C 0 0 0 0 0 0 1.8926 -0.5767 0.4721 C 0 0 0 0 0 0 0.6301 0.1776 0.5312 C 0 0 0 0 0 0 -0.3504 -0.0939 1.2197 O 0 0 0 0 0 0 0.5479 1.2921 -0.2841 N 0 0 0 0 0 0 -0.3159 1.8097 -0.2630 H 0 0 0 0 0 0 1.5332 1.7593 -1.1248 C 0 0 0 0 0 0 1.3054 2.7547 -1.8079 O 0 0 0 0 0 0 2.0078 -1.8408 1.3653 C 0 0 0 0 0 0 1.9379 -1.5152 2.8696 C 0 0 0 0 0 0 1.0100 -2.9474 0.9716 C 0 0 0 0 0 0 4.1397 -0.8826 -0.4834 C 0 0 0 0 0 0 5.1605 -0.5130 0.0988 O 0 0 0 0 0 0 4.1157 -2.1215 -1.3201 C 0 0 0 0 0 0 3.0059 -2.4524 -2.1358 C 0 0 0 0 0 0 3.0085 -3.6309 -2.9076 C 0 0 0 0 0 0 4.1223 -4.4922 -2.8693 C 0 0 0 0 0 0 5.2349 -4.1729 -2.0668 C 0 0 0 0 0 0 5.2285 -2.9926 -1.2964 C 0 0 0 0 0 0 6.4330 -5.0987 -2.0260 C 0 0 0 0 0 0 1.8115 -3.9694 -3.7719 C 0 0 0 0 0 0 3.5673 -0.0378 -5.9071 H 0 0 0 0 0 0 2.3582 1.1704 -6.3588 H 0 0 0 0 0 0 4.0774 1.5113 -6.5895 H 0 0 0 0 0 0 3.2131 2.7027 -4.4868 H 0 0 0 0 0 0 3.8972 -0.1034 -3.4991 H 0 0 0 0 0 0 3.6705 2.6628 -2.0861 H 0 0 0 0 0 0 4.7390 1.4048 -1.5919 H 0 0 0 0 0 0 2.9844 -2.3040 1.2473 H 0 0 0 0 0 0 0.9540 -1.1558 3.1719 H 0 0 0 0 0 0 2.1532 -2.3998 3.4700 H 0 0 0 0 0 0 2.6685 -0.7526 3.1419 H 0 0 0 0 0 0 -0.0239 -2.6606 1.1644 H 0 0 0 0 0 0 1.0930 -3.2007 -0.0855 H 0 0 0 0 0 0 1.1995 -3.8603 1.5373 H 0 0 0 0 0 0 2.1408 -1.8069 -2.1878 H 0 0 0 0 0 0 4.1251 -5.3993 -3.4569 H 0 0 0 0 0 0 6.0847 -2.7553 -0.6793 H 0 0 0 0 0 0 6.3099 -5.8382 -1.2344 H 0 0 0 0 0 0 6.5515 -5.6252 -2.9735 H 0 0 0 0 0 0 7.3503 -4.5408 -1.8355 H 0 0 0 0 0 0 1.0209 -4.4098 -3.1639 H 0 0 0 0 0 0 1.4176 -3.0737 -4.2534 H 0 0 0 0 0 0 2.0784 -4.6805 -4.5543 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 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 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 16 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 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 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 26 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 44 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 26 49 1 0 0 0 M END > ZINC01542805 > -4.84678 > 0.000151679 > 1 > ZINC01542805-219 $$$$ ZINC01563929 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.4643 5.0221 -0.7458 C 0 0 0 0 0 0 -0.4873 3.9359 -0.3123 C 0 0 0 0 0 0 0.8896 4.2573 -0.1497 C 0 0 0 0 0 0 1.8286 3.2666 0.2686 C 0 0 0 0 0 0 1.3416 1.9554 0.4664 C 0 0 0 0 0 0 -0.0067 1.6421 0.2998 C 0 0 0 0 0 0 -0.9489 2.6163 -0.0795 C 0 0 0 0 0 0 -2.2698 2.2984 -0.2251 O 0 0 0 0 0 0 -0.1885 0.1610 0.5172 C 0 0 1 0 0 0 1.1952 -0.1714 1.0848 C 0 0 0 0 0 0 1.4574 -1.2280 1.8734 C 0 0 0 0 0 0 0.3531 -1.9869 2.3651 C 0 0 0 0 0 0 -0.9293 -1.5582 2.2198 C 0 0 0 0 0 0 -1.7208 -2.5219 2.9001 C 0 0 0 0 0 0 -0.9496 -3.4997 3.3823 N 0 0 0 0 0 0 0.3301 -3.1759 3.0558 N 0 0 0 0 0 0 1.4230 -4.0331 3.4615 C 0 0 0 0 0 0 -3.2065 -2.5675 3.1061 C 0 0 0 0 0 0 -1.2811 -0.2956 1.5193 C 0 0 0 0 0 0 -2.3674 0.2810 1.6055 O 0 0 0 0 0 0 2.0662 0.8643 0.8742 O 0 0 0 0 0 0 -0.3976 -0.5565 -0.8320 C 0 0 0 0 0 0 3.2926 3.5236 0.4498 C 0 0 0 0 0 0 4.1664 2.6818 0.2378 O 0 0 0 0 0 0 3.7232 4.8806 0.9968 C 0 0 0 0 0 0 1.2801 5.5401 -0.4267 O 0 0 0 0 0 0 -1.2267 5.3599 -1.7545 H 0 0 0 0 0 0 -2.4991 4.6812 -0.7525 H 0 0 0 0 0 0 -1.4126 5.8730 -0.0667 H 0 0 0 0 0 0 -2.5433 1.5843 0.3470 H 0 0 0 0 0 0 2.4311 -1.3757 2.3168 H 0 0 0 0 0 0 1.8889 -3.6291 4.3601 H 0 0 0 0 0 0 1.0551 -5.0381 3.6719 H 0 0 0 0 0 0 2.1648 -4.0897 2.6650 H 0 0 0 0 0 0 -3.7241 -2.7548 2.1657 H 0 0 0 0 0 0 -3.4899 -3.3551 3.8049 H 0 0 0 0 0 0 -3.5741 -1.6225 3.5060 H 0 0 0 0 0 0 0.4326 -0.3652 -1.5129 H 0 0 0 0 0 0 -0.4761 -1.6375 -0.7088 H 0 0 0 0 0 0 -1.3088 -0.2128 -1.3233 H 0 0 0 0 0 0 2.9696 5.2753 1.6774 H 0 0 0 0 0 0 4.6649 4.7876 1.5365 H 0 0 0 0 0 0 3.8600 5.5857 0.1778 H 0 0 0 0 0 0 0.5715 6.0745 -0.7527 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 26 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 21 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 30 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01563929 > 9_S_19_10_6_22 > 38.1056 > 0.000107083 > 1 > 9_S_19_10_6_22 > 9_S_19_10_6_22 > ZINC01563929-220 $$$$ ZINC01576670 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3810 2.2544 2.4593 C 0 0 0 0 0 0 0.9342 1.4594 2.3766 C 0 0 0 0 0 0 0.7038 -0.0585 2.4804 C 0 0 0 0 0 0 1.7820 1.8453 1.1493 C 0 0 0 0 0 0 3.0659 2.4288 1.3014 C 0 0 0 0 0 0 3.8504 2.7946 0.1637 C 0 0 0 0 0 0 3.3424 2.5845 -1.1619 C 0 0 0 0 0 0 2.0635 1.9730 -1.2870 C 0 0 0 0 0 0 1.3076 1.6200 -0.1599 C 0 0 0 0 0 0 0.1006 1.0493 -0.4291 O 0 0 0 0 0 0 1.4715 1.6785 -2.4829 O 0 0 0 0 0 0 4.2346 2.9694 -2.3829 C 0 0 1 0 0 0 3.5252 3.2239 -3.7452 C 0 0 0 0 0 0 2.5937 4.4403 -3.7296 C 0 0 0 0 0 0 3.4141 5.7057 -3.4586 C 0 0 0 0 0 0 4.2112 5.6372 -2.1341 C 0 0 0 0 0 0 5.0327 4.2855 -2.0822 C 0 0 1 0 0 0 5.7662 4.3700 -2.8847 H 0 0 0 0 0 0 5.8818 4.1188 -0.8193 C 0 0 0 0 0 0 7.0449 4.5269 -0.7715 O 0 0 0 0 0 0 5.2117 3.4090 0.3688 C 0 0 0 0 0 0 5.8093 3.3889 1.4509 O 0 0 0 0 0 0 3.2294 5.8517 -0.9537 C 0 0 0 0 0 0 5.1796 6.8429 -2.1318 C 0 0 0 0 0 0 5.1883 1.7749 -2.6428 C 0 0 0 0 0 0 3.5336 2.6359 2.5738 O 0 0 0 0 0 0 -0.1860 3.3268 2.4534 H 0 0 0 0 0 0 -1.0491 2.0334 1.6278 H 0 0 0 0 0 0 -0.9191 2.0233 3.3785 H 0 0 0 0 0 0 1.4755 1.7231 3.2831 H 0 0 0 0 0 0 1.6532 -0.5941 2.4912 H 0 0 0 0 0 0 0.1737 -0.3110 3.3986 H 0 0 0 0 0 0 0.1149 -0.4432 1.6487 H 0 0 0 0 0 0 0.0743 1.0081 -1.3795 H 0 0 0 0 0 0 1.9245 2.0835 -3.2066 H 0 0 0 0 0 0 3.0358 2.3401 -4.1481 H 0 0 0 0 0 0 4.2914 3.4243 -4.4972 H 0 0 0 0 0 0 1.8013 4.3289 -2.9893 H 0 0 0 0 0 0 2.0955 4.5355 -4.6954 H 0 0 0 0 0 0 2.7563 6.5767 -3.4662 H 0 0 0 0 0 0 4.1019 5.8551 -4.2931 H 0 0 0 0 0 0 3.7379 5.8932 0.0096 H 0 0 0 0 0 0 2.6989 6.7994 -1.0565 H 0 0 0 0 0 0 2.4622 5.0819 -0.8911 H 0 0 0 0 0 0 5.9248 6.7625 -2.9245 H 0 0 0 0 0 0 4.6483 7.7835 -2.2839 H 0 0 0 0 0 0 5.7214 6.9372 -1.1897 H 0 0 0 0 0 0 4.6279 0.8839 -2.9304 H 0 0 0 0 0 0 5.8930 1.9868 -3.4483 H 0 0 0 0 0 0 5.7775 1.4950 -1.7693 H 0 0 0 0 0 0 4.4467 2.9113 2.5976 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 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 25 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 23 1 0 0 0 16 24 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 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 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 51 1 0 0 0 M END > ZINC01576670 > 12_S_7_17_13_25 > 17_R_19_12_16_18 > 55.3584 > 9.35093e-05 > 1 > 12_S_7_17_13_25 > 17_R_19_12_16_18 > 12_S_7_17_13_25 > 17_R_19_12_16_18 > ZINC01576670-221 $$$$ ZINC01618595 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -5.0536 -0.3748 -1.8185 C 0 0 0 0 0 0 -4.6635 0.5411 -2.9671 C 0 0 0 0 0 0 -5.1379 0.4031 -4.0933 O 0 0 0 0 0 0 -3.7726 1.4685 -2.5959 O 0 0 0 0 0 0 -3.2850 2.4247 -3.5267 C 0 0 2 0 0 0 -4.0683 2.6441 -4.2549 H 0 0 0 0 0 0 -2.0254 1.8844 -4.2397 C 0 0 0 0 0 0 -0.8665 2.8351 -3.8983 C 0 0 0 0 0 0 -1.3103 3.6012 -2.6421 C 0 0 1 0 0 0 -0.8711 4.5999 -2.6737 H 0 0 0 0 0 0 -2.8443 3.7390 -2.8283 C 0 0 2 0 0 0 -3.5899 4.0956 -1.5165 C 0 0 0 0 0 0 -3.0738 3.3900 -0.2563 C 0 0 0 0 0 0 -1.5487 3.5796 -0.0699 C 0 0 2 0 0 0 -1.3819 4.6579 -0.1004 H 0 0 0 0 0 0 -0.8101 2.9765 -1.2979 C 0 0 1 0 0 0 0.2318 3.2891 -1.2432 H 0 0 0 0 0 0 -0.7642 1.4295 -1.2166 C 0 0 0 0 0 0 -0.1310 0.9476 0.0963 C 0 0 0 0 0 0 -0.8576 1.5058 1.3445 C 0 0 1 0 0 0 -0.2400 1.2503 2.2054 H 0 0 0 0 0 0 -0.9680 3.0786 1.3074 C 0 0 2 0 0 0 -1.8027 3.6548 2.5051 C 0 0 0 0 0 0 -2.8894 2.7238 2.9675 C 0 0 0 0 0 0 -3.9765 2.9361 3.8601 C 0 0 0 0 0 0 -4.7364 1.8575 3.9854 N 0 0 0 0 0 0 -4.1681 0.8767 3.1590 O 0 0 0 0 0 0 -3.0738 1.4316 2.5841 C 0 0 0 0 0 0 -2.1850 0.7671 1.6440 C 0 0 0 0 0 0 -2.4391 -0.3317 1.1470 O 0 0 0 0 0 0 0.4542 3.6716 1.4952 C 0 0 0 0 0 0 -3.1429 4.8924 -3.8181 C 0 0 0 0 0 0 -5.7338 0.1410 -1.1417 H 0 0 0 0 0 0 -5.5489 -1.2682 -2.1977 H 0 0 0 0 0 0 -4.1693 -0.6785 -1.2577 H 0 0 0 0 0 0 -1.7959 0.8718 -3.9066 H 0 0 0 0 0 0 -2.1807 1.8299 -5.3174 H 0 0 0 0 0 0 0.0903 2.3257 -3.7883 H 0 0 0 0 0 0 -0.7331 3.5392 -4.7201 H 0 0 0 0 0 0 -4.6575 3.9044 -1.6343 H 0 0 0 0 0 0 -3.5050 5.1677 -1.3347 H 0 0 0 0 0 0 -3.3396 2.3368 -0.2930 H 0 0 0 0 0 0 -3.6270 3.8022 0.5857 H 0 0 0 0 0 0 -0.1821 1.0100 -2.0351 H 0 0 0 0 0 0 -1.7567 0.9977 -1.3072 H 0 0 0 0 0 0 -0.1238 -0.1435 0.1135 H 0 0 0 0 0 0 0.9208 1.2296 0.1202 H 0 0 0 0 0 0 -1.1475 3.8423 3.3572 H 0 0 0 0 0 0 -2.2007 4.6388 2.2526 H 0 0 0 0 0 0 -4.2396 3.8285 4.4092 H 0 0 0 0 0 0 0.4299 4.7621 1.5046 H 0 0 0 0 0 0 0.8988 3.3522 2.4386 H 0 0 0 0 0 0 1.1558 3.3809 0.7165 H 0 0 0 0 0 0 -2.7506 5.8448 -3.4601 H 0 0 0 0 0 0 -2.7139 4.7173 -4.8046 H 0 0 0 0 0 0 -4.2171 5.0177 -3.9600 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 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 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 22 1 0 0 0 14 16 1 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 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 29 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 28 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 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 51 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 32 56 1 0 0 0 M END > ZINC01618595 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_22_16_13_15 > 16_R_9_14_18_17 > 20_S_29_22_19_21 > 22_R_20_14_23_31 > 68.111 > 0.000103051 > 1 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_22_16_13_15 > 16_R_9_14_18_17 > 20_S_29_22_19_21 > 22_R_20_14_23_31 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_22_16_13_15 > 16_R_9_14_18_17 > 20_S_29_22_19_21 > 22_R_20_14_23_31 > ZINC01618595-222 $$$$ ZINC01619668 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.1162 1.6093 0.0124 C 0 0 0 0 0 0 -0.2805 1.8401 1.4615 C 0 0 0 0 0 0 0.2844 1.2550 2.3846 O 0 0 0 0 0 0 -1.2734 2.7339 1.5800 O 0 0 0 0 0 0 -1.7601 3.1236 2.8578 C 0 0 2 0 0 0 -1.5296 2.3464 3.5888 H 0 0 0 0 0 0 -3.2930 3.2806 2.7682 C 0 0 0 0 0 0 -3.6253 4.7389 3.1250 C 0 0 0 0 0 0 -2.3165 5.5236 2.9438 C 0 0 1 0 0 0 -2.3008 6.3414 3.6663 H 0 0 0 0 0 0 -1.2235 4.4990 3.3467 C 0 0 2 0 0 0 0.1925 4.9070 2.8664 C 0 0 0 0 0 0 0.2558 5.5082 1.4576 C 0 0 0 0 0 0 -0.7133 6.7040 1.2955 C 0 0 2 0 0 0 -0.4655 7.3925 2.1046 H 0 0 0 0 0 0 -2.1667 6.2113 1.5461 C 0 0 1 0 0 0 -2.8047 7.0909 1.6201 H 0 0 0 0 0 0 -2.7031 5.4314 0.3186 C 0 0 0 0 0 0 -2.6418 6.2766 -0.9594 C 0 0 0 0 0 0 -1.2143 6.7640 -1.2583 C 0 0 1 0 0 0 -1.2757 7.4638 -2.0934 H 0 0 0 0 0 0 -0.5580 7.5189 -0.0450 C 0 0 2 0 0 0 0.9454 7.8618 -0.3349 C 0 0 0 0 0 0 1.6041 6.8350 -1.2166 C 0 0 0 0 0 0 2.9061 6.6224 -1.5719 C 0 0 0 0 0 0 2.9087 5.5084 -2.3899 N 0 0 0 0 0 0 3.7303 5.0966 -2.8106 H 0 0 0 0 0 0 1.6794 4.9843 -2.5860 N 0 0 0 0 0 0 0.9207 5.7930 -1.8819 C 0 0 0 0 0 0 -0.3954 5.6663 -1.7550 N 0 0 0 0 0 0 -1.2720 8.8840 0.1194 C 0 0 0 0 0 0 -1.1385 4.4143 4.8910 C 0 0 0 0 0 0 0.9578 0.9198 -0.0453 H 0 0 0 0 0 0 0.4066 2.5520 -0.4522 H 0 0 0 0 0 0 -0.7201 1.1889 -0.5447 H 0 0 0 0 0 0 -3.6477 3.0466 1.7639 H 0 0 0 0 0 0 -3.7970 2.5912 3.4457 H 0 0 0 0 0 0 -4.4610 5.1422 2.5538 H 0 0 0 0 0 0 -3.9308 4.7872 4.1705 H 0 0 0 0 0 0 0.5977 5.6590 3.5444 H 0 0 0 0 0 0 0.8742 4.0591 2.9408 H 0 0 0 0 0 0 1.2866 5.8121 1.2877 H 0 0 0 0 0 0 0.0549 4.7445 0.7107 H 0 0 0 0 0 0 -3.7376 5.1277 0.4638 H 0 0 0 0 0 0 -2.1397 4.5174 0.1556 H 0 0 0 0 0 0 -3.3122 7.1298 -0.8586 H 0 0 0 0 0 0 -3.0291 5.7040 -1.8029 H 0 0 0 0 0 0 1.0095 8.8225 -0.8457 H 0 0 0 0 0 0 1.4920 8.0059 0.5968 H 0 0 0 0 0 0 3.8105 7.1528 -1.3126 H 0 0 0 0 0 0 -0.8263 4.9317 -2.2921 H 0 0 0 0 0 0 -0.8292 9.4663 0.9279 H 0 0 0 0 0 0 -1.1967 9.4827 -0.7890 H 0 0 0 0 0 0 -2.3336 8.7918 0.3377 H 0 0 0 0 0 0 -0.3687 3.7056 5.1997 H 0 0 0 0 0 0 -0.8892 5.3778 5.3365 H 0 0 0 0 0 0 -2.0723 4.0814 5.3435 H 0 0 0 0 0 0 1 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 5 6 1 0 0 0 5 11 1 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 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 22 1 0 0 0 14 16 1 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 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 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 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 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 END > ZINC01619668 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_22_16_13_15 > 16_R_9_14_18_17 > 20_S_30_22_19_21 > 22_R_20_14_23_31 > 11.7141 > 0.000101393 > 1 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_22_16_13_15 > 16_R_9_14_18_17 > 20_S_30_22_19_21 > 22_R_20_14_23_31 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_22_16_13_15 > 16_R_9_14_18_17 > 20_S_30_22_19_21 > 22_R_20_14_23_31 > ZINC01619668-223 $$$$ ZINC01619668 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.1929 1.2899 0.0325 C 0 0 0 0 0 0 -0.8174 1.4807 1.4049 C 0 0 0 0 0 0 -1.0594 0.5251 2.1402 O 0 0 0 0 0 0 -1.0602 2.7682 1.6761 O 0 0 0 0 0 0 -1.6157 3.1560 2.9252 C 0 0 2 0 0 0 -1.3386 2.4225 3.6849 H 0 0 0 0 0 0 -3.1529 3.2533 2.8177 C 0 0 0 0 0 0 -3.5389 4.7041 3.1473 C 0 0 0 0 0 0 -2.2603 5.5326 2.9455 C 0 0 1 0 0 0 -2.2754 6.3674 3.6484 H 0 0 0 0 0 0 -1.1283 4.5606 3.3699 C 0 0 2 0 0 0 0.2724 4.9869 2.8583 C 0 0 0 0 0 0 0.3049 5.5744 1.4415 C 0 0 0 0 0 0 -0.7060 6.7344 1.2722 C 0 0 2 0 0 0 -0.4803 7.4403 2.0729 H 0 0 0 0 0 0 -2.1388 6.1922 1.5331 C 0 0 1 0 0 0 -2.8117 7.0465 1.5900 H 0 0 0 0 0 0 -2.6428 5.3651 0.3230 C 0 0 0 0 0 0 -2.6155 6.1874 -0.9719 C 0 0 0 0 0 0 -1.2110 6.7325 -1.2831 C 0 0 1 0 0 0 -1.3125 7.4241 -2.1215 H 0 0 0 0 0 0 -0.5865 7.5395 -0.0770 C 0 0 2 0 0 0 0.9021 7.9674 -0.3537 C 0 0 0 0 0 0 1.6111 6.9824 -1.2364 C 0 0 0 0 0 0 2.9764 6.8278 -1.6126 C 0 0 0 0 0 0 3.1623 5.7744 -2.4030 N 0 0 0 0 0 0 1.7677 4.4094 -3.1000 H 0 0 0 0 0 0 1.9305 5.2365 -2.5449 N 0 0 0 0 0 0 0.9882 5.9571 -1.8578 C 0 0 0 0 0 0 -0.3571 5.6616 -1.7930 N 0 0 0 0 0 0 -1.3693 8.8693 0.0677 C 0 0 0 0 0 0 -1.0296 4.5297 4.9154 C 0 0 0 0 0 0 0.2525 0.2984 -0.0448 H 0 0 0 0 0 0 0.5838 2.0359 -0.1349 H 0 0 0 0 0 0 -0.9525 1.3941 -0.7411 H 0 0 0 0 0 0 -3.4868 2.9912 1.8135 H 0 0 0 0 0 0 -3.6375 2.5548 3.5002 H 0 0 0 0 0 0 -4.3908 5.0645 2.5714 H 0 0 0 0 0 0 -3.8423 4.7608 4.1931 H 0 0 0 0 0 0 0.6803 5.7504 3.5219 H 0 0 0 0 0 0 0.9641 4.1460 2.9240 H 0 0 0 0 0 0 1.3230 5.9131 1.2599 H 0 0 0 0 0 0 0.1279 4.7934 0.7058 H 0 0 0 0 0 0 -3.6655 5.0269 0.4764 H 0 0 0 0 0 0 -2.0462 4.4682 0.1828 H 0 0 0 0 0 0 -3.3219 7.0127 -0.8855 H 0 0 0 0 0 0 -2.9816 5.5849 -1.8039 H 0 0 0 0 0 0 0.9238 8.9345 -0.8561 H 0 0 0 0 0 0 1.4375 8.1289 0.5818 H 0 0 0 0 0 0 3.8277 7.4319 -1.3339 H 0 0 0 0 0 0 -0.8009 4.8787 -2.2464 H 0 0 0 0 0 0 -0.9636 9.4804 0.8745 H 0 0 0 0 0 0 -1.3135 9.4627 -0.8456 H 0 0 0 0 0 0 -2.4276 8.7303 0.2758 H 0 0 0 0 0 0 -0.2348 3.8585 5.2432 H 0 0 0 0 0 0 -0.8100 5.5157 5.3261 H 0 0 0 0 0 0 -1.9496 4.1822 5.3851 H 0 0 0 0 0 0 1 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 5 6 1 0 0 0 5 11 1 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 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 22 1 0 0 0 14 16 1 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 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 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 31 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 29 2 0 0 0 25 50 1 0 0 0 25 26 2 0 0 0 26 28 1 0 0 0 27 28 1 0 0 0 28 29 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 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 END > ZINC01619668 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_22_16_13_15 > 16_R_9_14_18_17 > 20_S_30_22_19_21 > 22_R_20_14_23_31 > 33.9994 > 8.90724e-05 > 1 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_22_16_13_15 > 16_R_9_14_18_17 > 20_S_30_22_19_21 > 22_R_20_14_23_31 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_22_16_13_15 > 16_R_9_14_18_17 > 20_S_30_22_19_21 > 22_R_20_14_23_31 > ZINC01619668-224 $$$$ ZINC01629606 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.3025 -0.7435 -7.2035 C 0 0 0 0 0 0 3.9238 -0.1328 -5.8642 C 0 0 0 0 0 0 4.7478 0.4665 -5.1756 O 0 0 0 0 0 0 2.6294 -0.3242 -5.5600 O 0 0 0 0 0 0 2.1011 0.1644 -4.3340 C 0 0 2 0 0 0 2.8728 0.1555 -3.5618 H 0 0 0 0 0 0 0.9711 -0.7711 -3.8883 C 0 0 0 0 0 0 0.3329 -0.2543 -2.5889 C 0 0 0 0 0 0 -0.2177 1.2003 -2.6760 C 0 0 1 0 0 0 -0.7349 1.7043 -1.2720 C 0 0 1 0 0 0 -1.7497 1.3185 -1.1743 H 0 0 0 0 0 0 -0.0093 1.1650 -0.0179 C 0 0 0 0 0 0 -0.7246 1.5898 1.2800 C 0 0 0 0 0 0 -0.8770 3.1213 1.4533 C 0 0 1 0 0 0 -1.4545 3.7628 0.1384 C 0 0 1 0 0 0 -1.2632 4.8364 0.1881 H 0 0 0 0 0 0 -0.8178 3.2507 -1.1894 C 0 0 1 0 0 0 -1.4881 3.5666 -1.9893 H 0 0 0 0 0 0 0.5200 3.9334 -1.5381 C 0 0 0 0 0 0 1.1922 3.3103 -2.7387 C 0 0 0 0 0 0 0.8722 2.1141 -3.2633 C 0 0 0 0 0 0 1.5813 1.6001 -4.5115 C 0 0 0 0 0 0 -2.9901 3.6356 0.0492 C 0 0 0 0 0 0 -3.6710 4.0792 1.3388 C 0 0 0 0 0 0 -4.7873 4.5853 1.3000 O 0 0 0 0 0 0 -3.0514 3.8661 2.4999 N 0 0 0 0 0 0 -1.8260 3.3595 2.6687 C 0 0 0 0 0 0 -1.4524 3.0813 3.8057 O 0 0 0 0 0 0 0.5015 3.7328 1.8315 C 0 0 0 0 0 0 -1.4275 1.2104 -3.6447 C 0 0 0 0 0 0 3.7108 -0.2964 -8.0016 H 0 0 0 0 0 0 5.3579 -0.5703 -7.4128 H 0 0 0 0 0 0 4.1214 -1.8178 -7.1918 H 0 0 0 0 0 0 0.2247 -0.8709 -4.6759 H 0 0 0 0 0 0 1.3710 -1.7723 -3.7247 H 0 0 0 0 0 0 1.1212 -0.3084 -1.8385 H 0 0 0 0 0 0 -0.4514 -0.9390 -2.2639 H 0 0 0 0 0 0 -0.0028 0.0759 -0.0145 H 0 0 0 0 0 0 1.0348 1.4769 -0.0172 H 0 0 0 0 0 0 -1.7088 1.1180 1.2981 H 0 0 0 0 0 0 -0.1903 1.1734 2.1362 H 0 0 0 0 0 0 1.2408 3.8960 -0.7299 H 0 0 0 0 0 0 0.3474 4.9896 -1.7474 H 0 0 0 0 0 0 1.9803 3.8973 -3.1883 H 0 0 0 0 0 0 0.8873 1.6429 -5.3506 H 0 0 0 0 0 0 2.4100 2.2603 -4.7700 H 0 0 0 0 0 0 -3.3781 4.2371 -0.7741 H 0 0 0 0 0 0 -3.2941 2.6074 -0.1439 H 0 0 0 0 0 0 -3.5688 4.0765 3.3355 H 0 0 0 0 0 0 0.5222 4.8115 1.6760 H 0 0 0 0 0 0 0.7682 3.5620 2.8755 H 0 0 0 0 0 0 1.3246 3.2966 1.2733 H 0 0 0 0 0 0 -1.8549 2.2074 -3.7466 H 0 0 0 0 0 0 -1.1687 0.8865 -4.6512 H 0 0 0 0 0 0 -2.2230 0.5499 -3.2984 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 5 6 1 0 0 0 5 22 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 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 17 1 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 27 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 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 2 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 23 24 1 0 0 0 23 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 28 2 0 0 0 29 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 > ZINC01629606 > 5_R_4_22_7_6 > 9_S_21_10_8_30 > 10_S_9_17_12_11 > 14_S_27_15_13_29 > 15_R_14_17_23_16 > 17_S_15_10_19_18 > -8.94533 > 8.32575e-05 > 1 > 5_R_4_22_7_6 > 9_S_21_10_8_30 > 10_S_9_17_12_11 > 14_S_27_15_13_29 > 15_R_14_17_23_16 > 17_S_15_10_19_18 > 5_R_4_22_7_6 > 9_S_21_10_8_30 > 10_S_9_17_12_11 > 14_S_27_15_13_29 > 15_R_14_17_23_16 > 17_S_15_10_19_18 > ZINC01629606-225 $$$$ ZINC01630836 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.6161 -0.8352 2.6648 C 0 0 0 0 0 0 -0.4201 -0.0292 3.1505 C 0 0 0 0 0 0 0.2777 -0.5204 4.2648 C 0 0 0 0 0 0 1.3838 0.1722 4.7659 C 0 0 0 0 0 0 1.8095 1.3799 4.1729 C 0 0 0 0 0 0 1.1133 1.9113 3.0478 C 0 0 0 0 0 0 -0.0069 1.1774 2.5183 C 0 0 0 0 0 0 -0.7918 1.6417 1.2841 C 0 0 0 0 0 0 -1.9104 2.6375 1.6384 C 0 0 0 0 0 0 -2.5988 3.2165 0.3885 C 0 0 0 0 0 0 -3.7899 4.1584 0.6721 C 0 0 0 0 0 0 -3.4025 5.3684 1.5365 C 0 0 0 0 0 0 -4.4307 4.6270 -0.6422 C 0 0 0 0 0 0 -4.7789 3.4386 1.3742 O 0 0 0 0 0 0 1.5959 3.2258 2.4796 C 0 0 0 0 0 0 1.0029 3.8381 1.5925 O 0 0 0 0 0 0 2.8430 3.8110 3.0435 C 0 0 0 0 0 0 3.5100 3.2864 4.1029 C 0 0 0 0 0 0 3.0020 2.0509 4.7716 C 0 0 0 0 0 0 3.5414 1.5915 5.7793 O 0 0 0 0 0 0 4.8040 3.9231 4.6626 C 0 0 0 0 0 0 4.6260 4.5113 6.0752 C 0 0 0 0 0 0 6.0343 3.0000 4.5638 C 0 0 0 0 0 0 3.2757 4.9294 2.4293 O 0 0 0 0 0 0 -1.3951 -1.3096 1.7085 H 0 0 0 0 0 0 -1.8780 -1.6242 3.3702 H 0 0 0 0 0 0 -2.4962 -0.2029 2.5505 H 0 0 0 0 0 0 -0.0292 -1.4386 4.7451 H 0 0 0 0 0 0 1.9033 -0.2369 5.6219 H 0 0 0 0 0 0 -1.2262 0.7921 0.7612 H 0 0 0 0 0 0 -0.1192 2.0493 0.5320 H 0 0 0 0 0 0 -1.4911 3.4520 2.2271 H 0 0 0 0 0 0 -2.6430 2.1517 2.2825 H 0 0 0 0 0 0 -1.8519 3.7560 -0.1967 H 0 0 0 0 0 0 -2.9307 2.3927 -0.2446 H 0 0 0 0 0 0 -2.5972 5.9416 1.0764 H 0 0 0 0 0 0 -4.2491 6.0412 1.6763 H 0 0 0 0 0 0 -3.0702 5.0691 2.5305 H 0 0 0 0 0 0 -4.7524 3.7877 -1.2594 H 0 0 0 0 0 0 -5.3045 5.2534 -0.4574 H 0 0 0 0 0 0 -3.7272 5.2157 -1.2321 H 0 0 0 0 0 0 -5.0123 2.6706 0.8761 H 0 0 0 0 0 0 5.0646 4.7782 4.0429 H 0 0 0 0 0 0 4.4688 3.7388 6.8285 H 0 0 0 0 0 0 5.5091 5.0754 6.3774 H 0 0 0 0 0 0 3.7750 5.1921 6.1170 H 0 0 0 0 0 0 6.1592 2.6125 3.5521 H 0 0 0 0 0 0 6.9470 3.5392 4.8201 H 0 0 0 0 0 0 5.9703 2.1471 5.2401 H 0 0 0 0 0 0 4.0528 5.2241 2.8748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 13 1 0 0 0 11 14 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 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 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 M END > ZINC01630836 > 26.1983 > 0.000110011 > 1 > ZINC01630836-226 $$$$ ZINC01686969 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.2883 1.9967 -0.3043 C 0 0 0 0 0 0 0.0850 1.3281 -0.6041 C 0 0 0 0 0 0 -1.1517 1.9662 -0.3790 C 0 0 0 0 0 0 -1.1870 3.2800 0.1524 C 0 0 0 0 0 0 0.0196 3.9444 0.4549 C 0 0 0 0 0 0 1.2515 3.3051 0.2146 C 0 0 0 0 0 0 2.7913 4.1547 0.5716 S 0 0 0 0 0 0 2.4963 5.3749 1.3366 O 0 0 0 0 0 0 3.7306 3.1652 1.1205 O 0 0 0 0 0 0 3.3702 4.6042 -1.0207 N 0 0 1 0 0 0 4.1169 3.5466 -1.7435 C 0 0 0 0 0 0 5.0016 4.1126 -2.8592 C 0 0 0 0 0 0 4.1758 4.9487 -3.8302 C 0 0 0 0 0 0 3.4980 6.0802 -3.0524 C 0 0 2 0 0 0 4.2853 6.6819 -2.5934 H 0 0 0 0 0 0 2.5958 5.5310 -1.9105 C 0 0 2 0 0 0 1.7876 4.9489 -2.3567 H 0 0 0 0 0 0 1.9527 6.7275 -1.1669 C 0 0 0 0 0 0 1.1902 7.6687 -2.1136 C 0 0 0 0 0 0 2.0860 8.1771 -3.2477 C 0 0 0 0 0 0 2.7128 7.0009 -4.0049 C 0 0 0 0 0 0 -2.5176 3.9749 0.4063 C 0 0 0 0 0 0 -3.6515 3.3589 -0.4282 C 0 0 0 0 0 0 -3.6194 1.8275 -0.3414 C 0 0 0 0 0 0 -2.2958 1.3236 -0.6753 N 0 0 0 0 0 0 2.2408 1.5140 -0.4631 H 0 0 0 0 0 0 0.1193 0.3252 -1.0033 H 0 0 0 0 0 0 0.0086 4.9399 0.8726 H 0 0 0 0 0 0 4.7570 2.9984 -1.0520 H 0 0 0 0 0 0 3.4091 2.8261 -2.1534 H 0 0 0 0 0 0 5.4938 3.2981 -3.3917 H 0 0 0 0 0 0 5.7962 4.7207 -2.4239 H 0 0 0 0 0 0 3.4302 4.3260 -4.3260 H 0 0 0 0 0 0 4.8217 5.3546 -4.6093 H 0 0 0 0 0 0 1.2294 6.3870 -0.4317 H 0 0 0 0 0 0 2.7183 7.2849 -0.6247 H 0 0 0 0 0 0 0.3309 7.1439 -2.5335 H 0 0 0 0 0 0 0.7895 8.5125 -1.5507 H 0 0 0 0 0 0 1.5079 8.7993 -3.9320 H 0 0 0 0 0 0 2.8719 8.8141 -2.8387 H 0 0 0 0 0 0 1.9327 6.4325 -4.5133 H 0 0 0 0 0 0 3.3731 7.3842 -4.7839 H 0 0 0 0 0 0 -2.7475 3.8779 1.4677 H 0 0 0 0 0 0 -2.4304 5.0406 0.1935 H 0 0 0 0 0 0 -4.6192 3.7466 -0.1084 H 0 0 0 0 0 0 -3.5282 3.6539 -1.4713 H 0 0 0 0 0 0 -3.8763 1.5014 0.6676 H 0 0 0 0 0 0 -4.3576 1.3926 -1.0165 H 0 0 0 0 0 0 -2.2378 0.3768 -1.0233 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 25 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 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 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 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 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 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 M END > ZINC01686969 > 14_R_16_13_21_15 > 16_S_10_14_18_17 > 3.54995 > 5.34338e-05 > 1 > 10_S_7_16_11 > 14_R_16_13_21_15 > 16_S_10_14_18_17 > 10_S_7_16_11 > 14_R_16_13_21_15 > 16_S_10_14_18_17 > ZINC01686969-227 $$$$ ZINC01907885 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.6756 1.4274 -2.3320 C 0 0 0 0 0 0 1.2905 0.9604 -0.9391 C 0 0 0 0 0 0 1.0051 1.7392 0.1281 C 0 0 0 0 0 0 1.0661 3.2132 0.1276 C 0 0 0 0 0 0 2.2679 3.9370 0.0353 C 0 0 0 0 0 0 2.1705 5.3336 0.1018 C 0 0 0 0 0 0 0.9790 5.9385 0.2514 N 0 0 0 0 0 0 -0.0882 5.1646 0.3523 C 0 0 0 0 0 0 -0.1082 3.8391 0.3317 N 0 0 0 0 0 0 -1.4148 5.8636 0.5396 C 0 0 0 0 0 0 3.2805 6.1087 0.0360 N 0 0 0 0 0 0 4.5600 5.4196 0.1694 C 0 0 0 0 0 0 4.5987 4.2243 -0.5376 O 0 0 0 0 0 0 3.6378 3.2941 -0.0649 C 0 0 0 0 0 0 3.3550 7.4451 -0.1646 C 0 0 0 0 0 0 3.4498 7.9579 -1.4837 C 0 0 0 0 0 0 3.5679 9.3473 -1.6917 C 0 0 0 0 0 0 3.5957 10.2326 -0.5976 C 0 0 0 0 0 0 3.5070 9.7257 0.7128 C 0 0 0 0 0 0 3.3876 8.3386 0.9369 C 0 0 0 0 0 0 3.2833 7.8279 2.3642 C 0 0 0 0 0 0 3.7246 11.7237 -0.8293 C 0 0 0 0 0 0 3.4186 7.0286 -2.6865 C 0 0 0 0 0 0 0.6120 1.2502 1.3636 N 0 0 0 0 0 0 0.2077 -0.0997 1.4572 O 0 0 0 0 0 0 2.6665 1.0545 -2.5918 H 0 0 0 0 0 0 0.9656 1.0390 -3.0623 H 0 0 0 0 0 0 1.6862 2.5138 -2.4211 H 0 0 0 0 0 0 1.2423 -0.1129 -0.8300 H 0 0 0 0 0 0 -1.6092 6.0150 1.6007 H 0 0 0 0 0 0 -1.4099 6.8363 0.0472 H 0 0 0 0 0 0 -2.2275 5.2727 0.1175 H 0 0 0 0 0 0 4.7378 5.2334 1.2295 H 0 0 0 0 0 0 5.3545 6.0661 -0.2073 H 0 0 0 0 0 0 3.9305 2.9261 0.9194 H 0 0 0 0 0 0 3.6327 2.4404 -0.7386 H 0 0 0 0 0 0 3.6375 9.7366 -2.6969 H 0 0 0 0 0 0 3.5288 10.4063 1.5512 H 0 0 0 0 0 0 4.1433 7.2054 2.6087 H 0 0 0 0 0 0 3.2423 8.6473 3.0815 H 0 0 0 0 0 0 2.3786 7.2317 2.4852 H 0 0 0 0 0 0 4.7760 12.0111 -0.8507 H 0 0 0 0 0 0 3.2697 12.0110 -1.7777 H 0 0 0 0 0 0 3.2300 12.2855 -0.0365 H 0 0 0 0 0 0 2.4801 6.4743 -2.7068 H 0 0 0 0 0 0 3.5082 7.5777 -3.6234 H 0 0 0 0 0 0 4.2374 6.3106 -2.6347 H 0 0 0 0 0 0 0.0988 1.8858 1.9673 H 0 0 0 0 0 0 -0.6197 -0.1626 0.9983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 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 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 14 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 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 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 49 1 0 0 0 M END > ZINC01907885 > -102.101 > 0.000100318 > 1 > ZINC01907885-228 $$$$ ZINC02034820 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.9786 8.3009 2.2997 C 0 0 0 0 0 0 -0.6835 7.0810 3.2139 C 0 0 1 0 0 0 0.7206 7.3799 3.8339 C 0 0 0 0 0 0 1.0666 6.6461 5.1474 C 0 0 0 0 0 0 -0.0508 6.7879 6.1809 C 0 0 1 0 0 0 -0.1632 7.8346 6.4697 H 0 0 0 0 0 0 -1.3683 6.2674 5.6029 C 0 0 0 0 0 0 -1.7732 7.0551 4.3395 C 0 0 2 0 0 0 -1.9003 8.0810 4.6896 H 0 0 0 0 0 0 -3.1542 6.6119 3.8218 C 0 0 0 0 0 0 -3.0870 5.2852 3.0589 C 0 0 0 0 0 0 -2.1366 5.3844 1.8420 C 0 0 1 0 0 0 -2.5354 6.2020 1.2429 H 0 0 0 0 0 0 -0.7015 5.7982 2.2914 C 0 0 2 0 0 0 -0.1640 6.0914 1.3900 H 0 0 0 0 0 0 0.0806 4.5625 2.7894 C 0 0 0 0 0 0 0.1437 3.4510 1.7308 C 0 0 0 0 0 0 -1.2449 2.9371 1.2756 C 0 0 1 0 0 0 -2.1508 4.1468 0.8828 C 0 0 2 0 0 0 -1.6917 4.5059 -0.5394 C 0 0 0 0 0 0 -1.2613 3.1943 -1.1985 C 0 0 0 0 0 0 -1.1267 2.1498 -0.0668 C 0 0 1 0 0 0 -2.0116 1.5156 -0.1487 H 0 0 0 0 0 0 0.0702 1.2002 -0.2028 C 0 0 0 0 0 0 1.0967 1.2615 -1.0547 C 0 0 0 0 0 0 1.9358 0.0867 -0.8414 C 0 0 0 0 0 0 2.9725 -0.1832 -1.4405 O 0 0 0 0 0 0 1.3680 -0.6533 0.1276 O 0 0 0 0 0 0 0.1878 -0.0476 0.6289 C 0 0 0 0 0 0 -3.4867 3.7031 0.7124 O 0 0 0 0 0 0 -1.8660 2.0486 2.3845 C 0 0 0 0 0 0 0.2755 6.0369 7.3291 O 0 0 0 0 0 0 -1.9415 8.2370 1.7969 H 0 0 0 0 0 0 -0.9911 9.2352 2.8624 H 0 0 0 0 0 0 -0.2205 8.4111 1.5235 H 0 0 0 0 0 0 1.5031 7.2032 3.0951 H 0 0 0 0 0 0 0.7867 8.4442 4.0643 H 0 0 0 0 0 0 1.2620 5.5899 4.9794 H 0 0 0 0 0 0 1.9962 7.0529 5.5468 H 0 0 0 0 0 0 -1.2894 5.2026 5.3944 H 0 0 0 0 0 0 -2.1492 6.3632 6.3584 H 0 0 0 0 0 0 -3.8543 6.5226 4.6534 H 0 0 0 0 0 0 -3.5738 7.3808 3.1731 H 0 0 0 0 0 0 -4.0975 5.0239 2.7460 H 0 0 0 0 0 0 -2.7751 4.5006 3.7410 H 0 0 0 0 0 0 1.1133 4.8353 2.9937 H 0 0 0 0 0 0 -0.3351 4.1736 3.7160 H 0 0 0 0 0 0 0.7415 2.6260 2.1192 H 0 0 0 0 0 0 0.6979 3.8311 0.8717 H 0 0 0 0 0 0 -2.4523 5.0293 -1.1203 H 0 0 0 0 0 0 -0.8273 5.1678 -0.5058 H 0 0 0 0 0 0 -0.3464 3.3699 -1.7595 H 0 0 0 0 0 0 -2.0135 2.8641 -1.9159 H 0 0 0 0 0 0 1.3149 2.0046 -1.8043 H 0 0 0 0 0 0 0.3189 0.1812 1.6847 H 0 0 0 0 0 0 -0.6773 -0.6977 0.4956 H 0 0 0 0 0 0 -4.0202 4.4454 0.4780 H 0 0 0 0 0 0 -1.2419 1.1955 2.6314 H 0 0 0 0 0 0 -2.0059 2.5864 3.3163 H 0 0 0 0 0 0 -2.8401 1.6553 2.0930 H 0 0 0 0 0 0 1.0496 6.4044 7.7286 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 8 1 0 0 0 2 14 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 32 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 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 11 45 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 30 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 23 1 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC02034820 > 2_R_14_8_3_1 > 5_S_32_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_S_2_12_16_15 > 18_R_19_22_17_31 > 19_S_30_18_12_20 > 22_S_18_24_21_23 > 46.3073 > 0.000124177 > 1 > 2_R_14_8_3_1 > 5_S_32_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_S_2_12_16_15 > 18_R_19_22_17_31 > 19_S_30_18_12_20 > 22_S_18_24_21_23 > 2_R_14_8_3_1 > 5_S_32_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_S_2_12_16_15 > 18_R_19_22_17_31 > 19_S_30_18_12_20 > 22_S_18_24_21_23 > ZINC02034820-229 $$$$ ZINC02048890 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.5261 -0.5507 0.2689 C 0 0 0 0 0 0 -0.0786 -0.0929 0.2002 C 0 0 0 0 0 0 0.8493 -0.8990 0.1558 O 0 0 0 0 0 0 0.0359 1.2442 0.1888 O 0 0 0 0 0 0 1.3189 1.8596 0.1311 C 0 0 2 0 0 0 2.0431 1.2371 0.6599 H 0 0 0 0 0 0 1.2429 3.2159 0.8453 C 0 0 0 0 0 0 0.3507 4.2109 0.0806 C 0 0 0 0 0 0 0.7649 4.4375 -1.4032 C 0 0 2 0 0 0 -0.3787 5.2657 -2.1086 C 0 0 1 0 0 0 -1.3004 4.7947 -1.7622 H 0 0 0 0 0 0 -0.5494 6.7494 -1.7200 C 0 0 0 0 0 0 0.4304 7.7048 -2.4177 C 0 0 0 0 0 0 0.6035 7.5099 -3.9511 C 0 0 1 0 0 0 0.4883 6.0273 -4.4631 C 0 0 1 0 0 0 1.4637 5.5411 -4.4879 H 0 0 0 0 0 0 -0.4889 5.1366 -3.6411 C 0 0 1 0 0 0 -1.4826 5.5215 -3.8802 H 0 0 0 0 0 0 -0.5125 3.6569 -4.0839 C 0 0 0 0 0 0 0.3568 2.7438 -3.2507 C 0 0 0 0 0 0 0.9309 3.0652 -2.0784 C 0 0 0 0 0 0 1.7705 2.0344 -1.3294 C 0 0 0 0 0 0 -0.0801 6.1823 -5.9038 C 0 0 0 0 0 0 -0.7981 7.5016 -5.8559 C 0 0 0 0 0 0 -0.4360 8.2236 -4.7965 C 0 0 0 0 0 0 -0.8524 9.4999 -4.4607 N 0 0 0 0 0 0 -1.8308 10.1176 -5.2575 O 0 0 0 0 0 0 1.9811 8.0924 -4.3346 C 0 0 0 0 0 0 2.1328 5.1579 -1.4268 C 0 0 0 0 0 0 -2.0898 -0.1403 -0.5683 H 0 0 0 0 0 0 -1.5813 -1.6383 0.2273 H 0 0 0 0 0 0 -1.9831 -0.2132 1.1985 H 0 0 0 0 0 0 0.8615 3.0781 1.8575 H 0 0 0 0 0 0 2.2465 3.6254 0.9580 H 0 0 0 0 0 0 0.3349 5.1568 0.6213 H 0 0 0 0 0 0 -0.6716 3.8325 0.1235 H 0 0 0 0 0 0 -1.5601 7.0579 -1.9919 H 0 0 0 0 0 0 -0.4896 6.8786 -0.6401 H 0 0 0 0 0 0 0.1384 8.7285 -2.1889 H 0 0 0 0 0 0 1.4014 7.6210 -1.9406 H 0 0 0 0 0 0 -1.5311 3.2738 -4.0142 H 0 0 0 0 0 0 -0.2160 3.5437 -5.1257 H 0 0 0 0 0 0 0.4921 1.7493 -3.6504 H 0 0 0 0 0 0 2.8143 2.3435 -1.3527 H 0 0 0 0 0 0 1.7442 1.0726 -1.8428 H 0 0 0 0 0 0 0.7176 6.2382 -6.6448 H 0 0 0 0 0 0 -0.7665 5.3918 -6.2044 H 0 0 0 0 0 0 -1.4942 7.8120 -6.6211 H 0 0 0 0 0 0 -0.6052 9.9950 -3.6126 H 0 0 0 0 0 0 -1.3651 10.5406 -5.9656 H 0 0 0 0 0 0 2.7928 7.5540 -3.8448 H 0 0 0 0 0 0 2.1577 8.0297 -5.4090 H 0 0 0 0 0 0 2.0647 9.1422 -4.0525 H 0 0 0 0 0 0 2.4018 5.4859 -2.4284 H 0 0 0 0 0 0 2.1390 6.0211 -0.7639 H 0 0 0 0 0 0 2.9488 4.5270 -1.0814 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 5 6 1 0 0 0 5 22 1 0 0 0 5 7 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 8 36 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 17 1 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 13 39 1 0 0 0 13 40 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 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 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 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 2 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 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC02048890 > 5_R_4_22_7_6 > 9_R_21_10_8_29 > 10_S_9_17_12_11 > 14_S_25_15_13_28 > 15_R_14_17_23_16 > 17_S_15_10_19_18 > 33.6356 > 0.000125354 > 1 > 5_R_4_22_7_6 > 9_R_21_10_8_29 > 10_S_9_17_12_11 > 14_S_25_15_13_28 > 15_R_14_17_23_16 > 17_S_15_10_19_18 > 5_R_4_22_7_6 > 9_R_21_10_8_29 > 10_S_9_17_12_11 > 14_S_25_15_13_28 > 15_R_14_17_23_16 > 17_S_15_10_19_18 > ZINC02048890-230 $$$$ ZINC02049026 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.1695 2.8559 2.3383 C 0 0 0 0 0 0 2.7361 2.1860 1.0567 C 0 0 1 0 0 0 4.1232 2.8144 0.7355 C 0 0 0 0 0 0 5.2187 2.4686 1.7661 C 0 0 0 0 0 0 5.3476 0.9533 1.9815 C 0 0 2 0 0 0 5.7489 0.4899 1.0783 H 0 0 0 0 0 0 3.9915 0.3138 2.3150 C 0 0 0 0 0 0 2.9554 0.6452 1.2245 C 0 0 1 0 0 0 3.3927 0.2797 0.2933 H 0 0 0 0 0 0 1.6419 -0.1498 1.3888 C 0 0 0 0 0 0 0.6660 0.1050 0.2239 C 0 0 0 0 0 0 0.4108 1.6134 0.0764 C 0 0 1 0 0 0 0.0013 1.9215 1.0367 H 0 0 0 0 0 0 1.7583 2.3601 -0.1508 C 0 0 1 0 0 0 2.2789 1.8729 -0.9705 H 0 0 0 0 0 0 1.4870 3.7940 -0.6582 C 0 0 0 0 0 0 0.7892 3.8017 -2.0469 C 0 0 0 0 0 0 -0.1974 2.6054 -2.2844 C 0 0 1 0 0 0 -0.6831 2.0619 -0.9291 C 0 0 1 0 0 0 -1.1458 2.9140 -0.4261 H 0 0 0 0 0 0 -1.8578 1.1349 -1.2496 C 0 0 0 0 0 0 -2.4893 1.7442 -2.5163 C 0 0 0 0 0 0 -1.5590 2.8950 -2.9964 C 0 0 1 0 0 0 -1.4339 2.8261 -4.0777 H 0 0 0 0 0 0 -2.1920 4.2735 -2.7139 C 0 0 0 0 0 0 -2.8265 4.5109 -1.6877 O 0 0 0 0 0 0 -2.0029 5.3552 -3.7673 C 0 0 0 0 0 0 -2.5431 6.6038 -3.3093 N 0 3 0 0 0 0 -2.9599 7.5774 -2.9596 N 0 0 0 0 0 0 0.5131 1.5221 -3.1464 C 0 0 0 0 0 0 6.2406 0.7052 3.0432 O 0 0 0 0 0 0 2.8563 2.7931 3.1802 H 0 0 0 0 0 0 1.9728 3.9154 2.1784 H 0 0 0 0 0 0 1.2454 2.4029 2.6893 H 0 0 0 0 0 0 4.4585 2.4785 -0.2467 H 0 0 0 0 0 0 4.0486 3.8995 0.6740 H 0 0 0 0 0 0 6.1723 2.8773 1.4304 H 0 0 0 0 0 0 5.0072 2.9607 2.7155 H 0 0 0 0 0 0 3.6407 0.6452 3.2926 H 0 0 0 0 0 0 4.1163 -0.7670 2.3929 H 0 0 0 0 0 0 1.1661 0.1040 2.3365 H 0 0 0 0 0 0 1.8609 -1.2170 1.4435 H 0 0 0 0 0 0 -0.2646 -0.4255 0.4266 H 0 0 0 0 0 0 1.0672 -0.3066 -0.7026 H 0 0 0 0 0 0 0.8661 4.3152 0.0715 H 0 0 0 0 0 0 2.4076 4.3706 -0.7328 H 0 0 0 0 0 0 0.3190 4.7753 -2.1475 H 0 0 0 0 0 0 1.5605 3.7881 -2.8189 H 0 0 0 0 0 0 -2.5643 1.0743 -0.4204 H 0 0 0 0 0 0 -1.5169 0.1212 -1.4623 H 0 0 0 0 0 0 -3.5092 2.0753 -2.3118 H 0 0 0 0 0 0 -2.5724 0.9785 -3.2887 H 0 0 0 0 0 0 -0.9473 5.5140 -3.9841 H 0 0 0 0 0 0 -2.5250 5.0926 -4.6868 H 0 0 0 0 0 0 1.4314 1.1416 -2.7097 H 0 0 0 0 0 0 -0.1137 0.6480 -3.3222 H 0 0 0 0 0 0 0.7802 1.9143 -4.1280 H 0 0 0 0 0 0 7.1078 0.9908 2.7969 H 0 0 0 0 0 0 1 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 14 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 31 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 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 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 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 23 1 0 0 0 18 19 1 0 0 0 18 30 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 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 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 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 3 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 M CHG 1 28 1 M END > ZINC02049026 > 2_R_14_8_3_1 > 5_R_31_7_4_6 > 8_R_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_S_23_19_17_30 > 19_S_18_12_21_20 > 23_R_25_18_22_24 > 38.2298 > 6.3894e-05 > 1 > 2_R_14_8_3_1 > 5_R_31_7_4_6 > 8_R_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_S_23_19_17_30 > 19_S_18_12_21_20 > 23_R_25_18_22_24 > 2_R_14_8_3_1 > 5_R_31_7_4_6 > 8_R_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_S_23_19_17_30 > 19_S_18_12_21_20 > 23_R_25_18_22_24 > ZINC02049026-231 $$$$ ZINC02065584 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.1410 1.1102 0.6305 C 0 0 0 0 0 0 2.1093 0.4829 1.5853 C 0 0 0 0 0 0 0.8788 1.3040 1.6985 N 0 0 0 0 0 0 -0.1348 1.0890 0.8079 C 0 0 0 0 0 0 -0.0178 0.2368 -0.0806 O 0 0 0 0 0 0 -1.3521 1.9125 0.9360 C 0 0 0 0 0 0 -2.3803 1.7087 0.0717 C 0 0 0 0 0 0 -3.6627 2.4235 -0.0577 C 0 0 0 0 0 0 -3.6973 3.8136 -0.2926 C 0 0 0 0 0 0 -4.9240 4.4838 -0.4402 C 0 0 0 0 0 0 -6.1407 3.7743 -0.3723 C 0 0 0 0 0 0 -6.1021 2.3779 -0.1553 C 0 0 0 0 0 0 -4.8704 1.6918 -0.0005 C 0 0 0 0 0 0 -4.7721 0.3311 0.2150 O 0 0 0 0 0 0 -5.9676 -0.4316 0.2873 C 0 0 0 0 0 0 -7.3174 4.4300 -0.5130 N 0 0 0 0 0 0 -8.5381 3.8400 -1.0639 C 0 0 0 0 0 0 -9.6337 3.7431 0.0146 C 0 0 0 0 0 0 -9.8858 5.0375 0.5545 O 0 0 0 0 0 0 -8.7204 5.5960 1.1563 C 0 0 0 0 0 0 -7.5911 5.7245 0.1136 C 0 0 0 0 0 0 -1.3818 2.8870 2.0389 C 0 0 0 0 0 0 -2.3217 3.6265 2.3214 O 0 0 0 0 0 0 -0.2852 2.9652 2.7968 N 0 0 0 0 0 0 0.8306 2.2397 2.6853 C 0 0 0 0 0 0 1.7527 2.4493 3.4708 O 0 0 0 0 0 0 3.4532 2.0976 0.9725 H 0 0 0 0 0 0 4.0344 0.4883 0.5667 H 0 0 0 0 0 0 2.7409 1.2115 -0.3792 H 0 0 0 0 0 0 2.5734 0.3277 2.5614 H 0 0 0 0 0 0 1.8771 -0.5301 1.2508 H 0 0 0 0 0 0 -2.2598 0.9462 -0.6853 H 0 0 0 0 0 0 -2.7791 4.3778 -0.3548 H 0 0 0 0 0 0 -4.9179 5.5476 -0.6238 H 0 0 0 0 0 0 -7.0334 1.8414 -0.0870 H 0 0 0 0 0 0 -6.5340 -0.3753 -0.6433 H 0 0 0 0 0 0 -5.7158 -1.4785 0.4559 H 0 0 0 0 0 0 -6.5978 -0.1072 1.1165 H 0 0 0 0 0 0 -8.8901 4.4735 -1.8792 H 0 0 0 0 0 0 -8.3490 2.8632 -1.5088 H 0 0 0 0 0 0 -9.3395 3.0539 0.8079 H 0 0 0 0 0 0 -10.5554 3.3552 -0.4196 H 0 0 0 0 0 0 -8.4004 4.9753 1.9950 H 0 0 0 0 0 0 -8.9675 6.5763 1.5642 H 0 0 0 0 0 0 -6.7043 6.1279 0.6027 H 0 0 0 0 0 0 -7.8769 6.4405 -0.6581 H 0 0 0 0 0 0 -0.3043 3.6408 3.5436 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 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 32 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 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 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 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 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 2 0 0 0 M END > ZINC02065584 > 10.7266 > 7.84936e-05 > 1 > ZINC02065584-232 $$$$ ZINC02078727 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.2795 -0.4238 -0.2935 C 0 0 0 0 0 0 -3.4854 -1.1476 -0.3631 C 0 0 0 0 0 0 -4.6874 -0.5995 0.1463 C 0 0 0 0 0 0 -4.6500 0.6869 0.7365 C 0 0 0 0 0 0 -3.4427 1.4082 0.8072 C 0 0 0 0 0 0 -2.2517 0.8678 0.2798 C 0 0 0 0 0 0 -0.9724 1.6478 0.3719 C 0 0 0 0 0 0 -0.7538 2.4138 1.3085 O 0 0 0 0 0 0 -0.1306 1.4895 -0.6536 N 0 0 0 0 0 0 1.1962 2.0805 -0.7376 C 0 0 0 0 0 0 2.2252 1.1289 -0.1155 C 0 0 2 0 0 0 1.9791 0.9254 0.9292 H 0 0 0 0 0 0 3.6729 1.6015 -0.2235 C 0 0 0 0 0 0 4.4740 0.3059 -0.2473 C 0 0 0 0 0 0 3.4195 -0.7883 -0.4357 C 0 0 0 0 0 0 2.2480 -0.0932 -0.8363 O 0 0 0 0 0 0 -5.9156 -1.3345 0.0688 N 0 0 0 0 0 0 -6.3465 -1.9848 -1.0248 C 0 0 0 0 0 0 -5.8129 -2.0006 -2.1351 O 0 0 0 0 0 0 -7.6224 -2.7653 -0.7255 C 0 0 2 0 0 0 -7.2787 -3.7878 -0.5620 H 0 0 0 0 0 0 -8.6804 -2.8214 -1.8551 C 0 0 0 0 0 0 -9.6506 -1.6355 -1.8564 C 0 0 0 0 0 0 -10.3026 -1.4941 -0.4786 C 0 0 0 0 0 0 -9.2401 -1.1599 0.5737 C 0 0 0 0 0 0 -8.0728 -2.1834 0.6305 C 0 0 2 0 0 0 -8.3056 -2.9882 1.3284 H 0 0 0 0 0 0 -6.8030 -1.4534 1.0732 C 0 0 0 0 0 0 -6.6736 -1.0356 2.2240 O 0 0 0 0 0 0 -1.3753 -0.8757 -0.6752 H 0 0 0 0 0 0 -3.4755 -2.1308 -0.8120 H 0 0 0 0 0 0 -5.5447 1.1338 1.1465 H 0 0 0 0 0 0 -3.4292 2.3858 1.2690 H 0 0 0 0 0 0 -0.3911 0.8354 -1.3737 H 0 0 0 0 0 0 1.4307 2.2602 -1.7870 H 0 0 0 0 0 0 1.2221 3.0512 -0.2383 H 0 0 0 0 0 0 3.8271 2.1421 -1.1582 H 0 0 0 0 0 0 3.9549 2.2622 0.5970 H 0 0 0 0 0 0 5.1889 0.3119 -1.0708 H 0 0 0 0 0 0 5.0301 0.1528 0.6783 H 0 0 0 0 0 0 3.7125 -1.5330 -1.1763 H 0 0 0 0 0 0 3.2265 -1.3036 0.5067 H 0 0 0 0 0 0 -8.1947 -2.8994 -2.8296 H 0 0 0 0 0 0 -9.2561 -3.7412 -1.7449 H 0 0 0 0 0 0 -10.4171 -1.7882 -2.6177 H 0 0 0 0 0 0 -9.1276 -0.7165 -2.1262 H 0 0 0 0 0 0 -10.8254 -2.4137 -0.2107 H 0 0 0 0 0 0 -11.0569 -0.7062 -0.5033 H 0 0 0 0 0 0 -9.7065 -1.0912 1.5577 H 0 0 0 0 0 0 -8.8648 -0.1560 0.3616 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 17 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 10 36 1 0 0 0 11 12 1 0 0 0 11 16 1 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 15 41 1 0 0 0 15 42 1 0 0 0 17 28 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 26 1 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 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 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02078727 > 11_S_16_10_13_12 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 43.6777 > 7.5524e-05 > 1 > 11_S_16_10_13_12 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 11_S_16_10_13_12 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > ZINC02078727-233 $$$$ ZINC02087530 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.2181 1.0867 -0.1613 C 0 0 0 0 0 0 -0.8740 1.3650 1.1813 C 0 0 0 0 0 0 -1.2728 0.4522 1.9025 O 0 0 0 0 0 0 -0.9467 2.6782 1.4550 O 0 0 0 0 0 0 -1.5426 3.1272 2.6647 C 0 0 1 0 0 0 -2.3130 2.4247 2.9886 H 0 0 0 0 0 0 -0.4795 3.2488 3.7682 C 0 0 0 0 0 0 -1.0657 3.8614 5.0547 C 0 0 0 0 0 0 -1.7493 5.2416 4.8368 C 0 0 1 0 0 0 -2.8080 5.0620 3.7033 C 0 0 2 0 0 0 -3.5265 4.3172 4.0523 H 0 0 0 0 0 0 -2.2195 4.4803 2.4020 C 0 0 0 0 0 0 -3.6133 6.3475 3.4539 C 0 0 0 0 0 0 -4.3654 6.7484 4.7260 C 0 0 0 0 0 0 -3.4159 6.9289 5.9303 C 0 0 2 0 0 0 -2.7697 7.7626 5.6633 H 0 0 0 0 0 0 -2.5051 5.6817 6.1435 C 0 0 2 0 0 0 -3.1643 4.8553 6.4116 H 0 0 0 0 0 0 -1.5684 5.9084 7.3561 C 0 0 0 0 0 0 -2.3286 6.3150 8.6280 C 0 0 0 0 0 0 -3.2137 7.5707 8.4380 C 0 0 1 0 0 0 -4.1745 7.3589 7.2253 C 0 0 2 0 0 0 -4.6292 8.3278 7.0084 H 0 0 0 0 0 0 -5.3496 6.4177 7.5843 C 0 0 0 0 0 0 -6.0117 6.8026 8.9063 C 0 0 0 0 0 0 -7.1887 6.5195 9.1022 O 0 0 0 0 0 0 -5.2937 7.4258 9.8431 N 0 0 0 0 0 0 -4.0101 7.7881 9.7554 C 0 0 0 0 0 0 -3.4590 8.2914 10.7312 O 0 0 0 0 0 0 -2.3285 8.8254 8.2158 C 0 0 0 0 0 0 -0.6596 6.2798 4.4466 C 0 0 0 0 0 0 -0.1797 0.0137 -0.3479 H 0 0 0 0 0 0 0.7983 1.4789 -0.1717 H 0 0 0 0 0 0 -0.7851 1.5597 -0.9623 H 0 0 0 0 0 0 -0.0705 2.2627 3.9915 H 0 0 0 0 0 0 0.3594 3.8469 3.4130 H 0 0 0 0 0 0 -1.7868 3.1574 5.4728 H 0 0 0 0 0 0 -0.2635 3.9379 5.7879 H 0 0 0 0 0 0 -1.5163 5.1766 1.9464 H 0 0 0 0 0 0 -3.0152 4.3391 1.6699 H 0 0 0 0 0 0 -4.3345 6.1853 2.6518 H 0 0 0 0 0 0 -2.9663 7.1578 3.1180 H 0 0 0 0 0 0 -5.1019 5.9718 4.9299 H 0 0 0 0 0 0 -4.9253 7.6673 4.5476 H 0 0 0 0 0 0 -1.0055 5.0030 7.5784 H 0 0 0 0 0 0 -0.8267 6.6734 7.1335 H 0 0 0 0 0 0 -2.9392 5.4716 8.9543 H 0 0 0 0 0 0 -1.6126 6.4841 9.4346 H 0 0 0 0 0 0 -5.0229 5.3814 7.6617 H 0 0 0 0 0 0 -6.1236 6.4493 6.8180 H 0 0 0 0 0 0 -5.7575 7.6245 10.7123 H 0 0 0 0 0 0 -1.7289 8.7722 7.3098 H 0 0 0 0 0 0 -2.9343 9.7299 8.1478 H 0 0 0 0 0 0 -1.6276 8.9714 9.0393 H 0 0 0 0 0 0 -0.1958 6.0619 3.4870 H 0 0 0 0 0 0 -1.0470 7.2940 4.3750 H 0 0 0 0 0 0 0.1543 6.2997 5.1704 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 12 1 0 0 0 5 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 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 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 20 47 1 0 0 0 20 48 1 0 0 0 21 28 1 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 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 30 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 > ZINC02087530 > 5_S_4_12_7_6 > 9_S_17_10_8_31 > 10_S_9_12_13_11 > 15_R_22_17_14_16 > 17_S_9_15_19_18 > 21_S_28_22_20_30 > 22_R_21_15_24_23 > -8.89025 > 6.30091e-05 > 1 > 5_S_4_12_7_6 > 9_S_17_10_8_31 > 10_S_9_12_13_11 > 15_R_22_17_14_16 > 17_S_9_15_19_18 > 21_S_28_22_20_30 > 22_R_21_15_24_23 > 5_S_4_12_7_6 > 9_S_17_10_8_31 > 10_S_9_12_13_11 > 15_R_22_17_14_16 > 17_S_9_15_19_18 > 21_S_28_22_20_30 > 22_R_21_15_24_23 > ZINC02087530-234 $$$$ ZINC02090872 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.5159 2.1724 -5.3653 C 0 0 0 0 0 0 -1.7580 0.7825 -4.7328 C 0 0 0 0 0 0 -1.9325 0.9153 -3.2040 C 0 0 0 0 0 0 -0.6289 1.2004 -2.4361 C 0 0 0 0 0 0 0.5890 0.8675 -2.9527 C 0 0 0 0 0 0 0.6902 0.2198 -4.2823 C 0 0 0 0 0 0 1.7763 -0.0379 -4.8048 O 0 0 0 0 0 0 -0.5872 -0.1753 -5.0192 C 0 0 0 0 0 0 1.8582 1.0766 -2.3957 N 0 0 0 0 0 0 2.2912 1.6082 -1.2455 C 0 0 0 0 0 0 3.5007 1.7117 -1.0655 O 0 0 0 0 0 0 1.3636 2.0862 -0.1323 C 0 0 0 0 0 0 0.0244 1.3545 -0.0515 C 0 0 2 0 0 0 0.2008 0.2813 -0.1479 H 0 0 0 0 0 0 -0.8257 1.7645 -1.1732 N 0 0 0 0 0 0 -1.9009 2.7381 -0.9147 C 0 0 0 0 0 0 -1.7353 3.5702 0.3672 C 0 0 0 0 0 0 -1.4359 2.6710 1.5424 C 0 0 0 0 0 0 -0.5942 1.5691 1.3253 C 0 0 0 0 0 0 -0.2971 0.6983 2.3912 C 0 0 0 0 0 0 -0.8461 0.9209 3.6794 C 0 0 0 0 0 0 -1.6965 2.0316 3.8936 C 0 0 0 0 0 0 -1.9872 2.9065 2.8164 C 0 0 0 0 0 0 -2.2004 2.1970 5.1675 O 0 0 0 0 0 0 -3.0433 3.3092 5.4245 C 0 0 0 0 0 0 -0.5965 0.1063 4.7647 O 0 0 0 0 0 0 0.2750 -1.0010 4.5962 C 0 0 0 0 0 0 -3.0436 0.1938 -5.3443 C 0 0 0 0 0 0 -1.3641 2.0965 -6.4429 H 0 0 0 0 0 0 -2.3673 2.8348 -5.2043 H 0 0 0 0 0 0 -0.6412 2.6738 -4.9500 H 0 0 0 0 0 0 -2.7107 1.6526 -3.0169 H 0 0 0 0 0 0 -2.3189 -0.0240 -2.8046 H 0 0 0 0 0 0 -0.3796 -0.2184 -6.0886 H 0 0 0 0 0 0 -0.8432 -1.1880 -4.7077 H 0 0 0 0 0 0 2.5964 0.7843 -3.0244 H 0 0 0 0 0 0 1.2193 3.1622 -0.2231 H 0 0 0 0 0 0 1.9065 1.9336 0.8015 H 0 0 0 0 0 0 -2.0001 3.4121 -1.7666 H 0 0 0 0 0 0 -2.8363 2.1824 -0.8363 H 0 0 0 0 0 0 -0.9168 4.2816 0.2539 H 0 0 0 0 0 0 -2.6379 4.1531 0.5533 H 0 0 0 0 0 0 0.3607 -0.1346 2.1995 H 0 0 0 0 0 0 -2.6319 3.7612 2.9475 H 0 0 0 0 0 0 -3.3448 3.2957 6.4718 H 0 0 0 0 0 0 -2.5259 4.2522 5.2431 H 0 0 0 0 0 0 -3.9506 3.2698 4.8203 H 0 0 0 0 0 0 -0.1167 -1.7091 3.8648 H 0 0 0 0 0 0 1.2731 -0.6809 4.2943 H 0 0 0 0 0 0 0.3719 -1.5283 5.5451 H 0 0 0 0 0 0 -3.2683 -0.7923 -4.9356 H 0 0 0 0 0 0 -3.9073 0.8309 -5.1497 H 0 0 0 0 0 0 -2.9559 0.0844 -6.4262 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 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 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 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 13 19 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 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 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02090872 > 13_S_15_19_12_14 > 18.2465 > 0.00010558 > 1 > 13_S_15_19_12_14 > 13_S_15_19_12_14 > ZINC02090872-235 $$$$ ZINC02090873 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.2936 -3.1404 3.7155 C 0 0 0 0 0 0 1.6671 -3.3763 3.0456 C 0 0 0 0 0 0 2.0979 -2.1236 2.2519 C 0 0 0 0 0 0 1.3232 -1.9046 0.9437 C 0 0 0 0 0 0 0.6992 -2.9328 0.3009 C 0 0 0 0 0 0 0.7783 -4.3113 0.8410 C 0 0 0 0 0 0 0.2003 -5.2589 0.3052 O 0 0 0 0 0 0 1.6236 -4.5795 2.0848 C 0 0 0 0 0 0 -0.0474 -2.8952 -0.8843 N 0 0 0 0 0 0 -0.3718 -1.9205 -1.7426 C 0 0 0 0 0 0 -1.0367 -2.2065 -2.7337 O 0 0 0 0 0 0 0.0463 -0.4652 -1.5590 C 0 0 0 0 0 0 0.1139 -0.0023 -0.1040 C 0 0 1 0 0 0 -0.7574 -0.3838 0.4321 H 0 0 0 0 0 0 1.3053 -0.5704 0.5340 N 0 0 0 0 0 0 2.4658 0.3084 0.7628 C 0 0 0 0 0 0 2.5214 1.5507 -0.1397 C 0 0 0 0 0 0 1.2029 2.2851 -0.0974 C 0 0 0 0 0 0 0.0272 1.5193 -0.0490 C 0 0 0 0 0 0 -1.2229 2.1652 0.0059 C 0 0 0 0 0 0 -1.3044 3.5805 0.0192 C 0 0 0 0 0 0 -0.1169 4.3488 -0.0274 C 0 0 0 0 0 0 1.1380 3.6915 -0.0868 C 0 0 0 0 0 0 -0.2589 5.7212 -0.0121 O 0 0 0 0 0 0 0.9090 6.5248 -0.0749 C 0 0 0 0 0 0 -2.4961 4.2742 0.0731 O 0 0 0 0 0 0 -3.7095 3.5384 0.0905 C 0 0 0 0 0 0 2.6992 -3.6588 4.1537 C 0 0 0 0 0 0 -0.0388 -4.0246 4.2609 H 0 0 0 0 0 0 0.3378 -2.3171 4.4296 H 0 0 0 0 0 0 -0.4863 -2.8924 2.9951 H 0 0 0 0 0 0 3.1527 -2.2152 1.9876 H 0 0 0 0 0 0 2.0149 -1.2506 2.9007 H 0 0 0 0 0 0 1.2343 -5.4619 2.5931 H 0 0 0 0 0 0 2.6294 -4.8295 1.7474 H 0 0 0 0 0 0 -0.3951 -3.8114 -1.1396 H 0 0 0 0 0 0 -0.6978 0.1328 -2.0870 H 0 0 0 0 0 0 0.9910 -0.2908 -2.0731 H 0 0 0 0 0 0 2.4323 0.6463 1.7992 H 0 0 0 0 0 0 3.3896 -0.2591 0.6457 H 0 0 0 0 0 0 3.3333 2.2065 0.1763 H 0 0 0 0 0 0 2.7289 1.2616 -1.1704 H 0 0 0 0 0 0 -2.1106 1.5532 0.0316 H 0 0 0 0 0 0 2.0606 4.2489 -0.1222 H 0 0 0 0 0 0 0.6215 7.5761 -0.0613 H 0 0 0 0 0 0 1.5595 6.3504 0.7830 H 0 0 0 0 0 0 1.4659 6.3478 -0.9960 H 0 0 0 0 0 0 -3.8197 2.9291 -0.8076 H 0 0 0 0 0 0 -3.7767 2.9009 0.9731 H 0 0 0 0 0 0 -4.5490 4.2327 0.1218 H 0 0 0 0 0 0 3.6933 -3.8376 3.7419 H 0 0 0 0 0 0 2.7800 -2.8205 4.8471 H 0 0 0 0 0 0 2.4262 -4.5395 4.7367 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 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 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 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 13 19 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 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 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02090873 > 13_R_15_19_12_14 > 17.1065 > 0.000120899 > 1 > 13_R_15_19_12_14 > 13_R_15_19_12_14 > ZINC02090873-236 $$$$ ZINC02092442 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3502 5.2043 2.2109 C 0 0 0 0 0 0 -0.9895 3.7276 2.2076 C 0 0 0 0 0 0 -0.6972 3.0744 1.0677 C 0 0 0 0 0 0 -0.3313 1.5964 0.9995 C 0 0 0 0 0 0 -0.3316 0.9822 2.3225 N 0 0 0 0 0 0 -0.6245 1.6072 3.4800 C 0 0 0 0 0 0 -0.9607 2.9847 3.4875 C 0 0 0 0 0 0 -1.2586 3.6072 4.7213 C 0 0 0 0 0 0 -1.2370 2.8724 5.9280 C 0 0 0 0 0 0 -0.8889 1.5083 5.9036 C 0 0 0 0 0 0 -0.5881 0.8765 4.6834 C 0 0 0 0 0 0 -1.4975 3.4704 7.1370 O 0 0 0 0 0 0 -2.7083 4.0081 7.3875 C 0 0 0 0 0 0 -3.6796 4.0022 6.6264 O 0 0 0 0 0 0 -2.7661 4.6596 8.7719 C 0 0 0 0 0 0 -4.0787 5.2587 9.0184 N 0 0 0 0 0 0 -4.4158 6.4936 8.6429 C 0 0 0 0 0 0 -3.6677 7.3185 8.1225 O 0 0 0 0 0 0 -5.8782 6.7801 8.9473 C 0 0 0 0 0 0 -6.3599 5.4660 9.5756 C 0 0 0 0 0 0 -5.1099 4.5998 9.5494 C 0 0 0 0 0 0 -5.0865 3.4481 9.9779 O 0 0 0 0 0 0 1.0721 1.4563 0.3928 C 0 0 0 0 0 0 -1.3566 0.8682 0.1189 C 0 0 0 0 0 0 -0.6413 5.7696 2.8164 H 0 0 0 0 0 0 -1.3337 5.6200 1.2031 H 0 0 0 0 0 0 -2.3521 5.3511 2.6156 H 0 0 0 0 0 0 -0.7162 3.6053 0.1269 H 0 0 0 0 0 0 -0.1057 -0.0004 2.3659 H 0 0 0 0 0 0 -1.5154 4.6545 4.7570 H 0 0 0 0 0 0 -0.8560 0.9430 6.8231 H 0 0 0 0 0 0 -0.3286 -0.1714 4.6791 H 0 0 0 0 0 0 -2.5486 3.9058 9.5293 H 0 0 0 0 0 0 -1.9885 5.4210 8.8397 H 0 0 0 0 0 0 -6.4129 7.0157 8.0270 H 0 0 0 0 0 0 -5.9630 7.6220 9.6343 H 0 0 0 0 0 0 -7.1521 4.9975 8.9914 H 0 0 0 0 0 0 -6.7048 5.6003 10.6008 H 0 0 0 0 0 0 1.3711 0.4109 0.3097 H 0 0 0 0 0 0 1.8186 1.9638 1.0055 H 0 0 0 0 0 0 1.1199 1.8902 -0.6066 H 0 0 0 0 0 0 -1.1258 -0.1937 0.0279 H 0 0 0 0 0 0 -2.3620 0.9513 0.5343 H 0 0 0 0 0 0 -1.3842 1.2841 -0.8889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 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 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 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 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 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 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02092442 > -41.625 > 0.000108255 > 1 > ZINC02092442-237 $$$$ ZINC02092916 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.2548 -0.4970 -7.4399 C 0 0 0 0 0 0 -4.5359 -0.7554 -6.1364 C 0 0 0 0 0 0 -3.6487 0.1782 -5.4784 C 0 0 0 0 0 0 -3.0337 -0.3414 -4.3531 C 0 0 0 0 0 0 -3.6148 -1.9606 -4.0386 S 0 0 0 0 0 0 -4.6493 -1.9419 -5.4410 C 0 0 0 0 0 0 -5.4776 -3.1307 -5.6995 C 0 0 0 0 0 0 -6.3567 -3.1543 -6.5625 O 0 0 0 0 0 0 -5.1831 -4.1777 -4.9100 O 0 0 0 0 0 0 -5.9106 -5.3839 -5.0545 C 0 0 0 0 0 0 -2.0935 0.2897 -3.5953 N 0 0 0 0 0 0 -1.6206 -0.0161 -2.3752 C 0 0 0 0 0 0 -2.0433 -0.9361 -1.6771 O 0 0 0 0 0 0 -0.5023 0.9046 -1.8502 C 0 0 1 0 0 0 -0.3448 1.7086 -2.5708 H 0 0 0 0 0 0 -0.7980 1.5031 -0.4519 C 0 0 0 0 0 0 0.4376 1.0971 0.3757 C 0 0 2 0 0 0 0.2843 1.1671 1.4534 H 0 0 0 0 0 0 1.6713 1.8706 -0.1281 C 0 0 0 0 0 0 1.9672 1.1958 -1.4822 C 0 0 0 0 0 0 0.8325 0.1589 -1.5949 C 0 0 1 0 0 0 1.0380 -0.6396 -2.3098 H 0 0 0 0 0 0 0.7147 -0.3064 -0.1440 C 0 0 0 0 0 0 -3.3611 1.5752 -5.9464 C 0 0 0 0 0 0 -2.2524 2.0969 -5.8747 O 0 0 0 0 0 0 -4.4144 2.2742 -6.3504 N 0 0 0 0 0 0 -5.2770 -1.3874 -8.0684 H 0 0 0 0 0 0 -6.2877 -0.1921 -7.2709 H 0 0 0 0 0 0 -4.7675 0.2672 -8.0441 H 0 0 0 0 0 0 -6.9727 -5.2216 -4.8666 H 0 0 0 0 0 0 -5.7926 -5.7907 -6.0597 H 0 0 0 0 0 0 -5.5472 -6.1240 -4.3418 H 0 0 0 0 0 0 -1.6919 1.1126 -4.0264 H 0 0 0 0 0 0 -1.7028 1.0816 -0.0096 H 0 0 0 0 0 0 -0.9300 2.5846 -0.4884 H 0 0 0 0 0 0 1.4760 2.9391 -0.2277 H 0 0 0 0 0 0 2.5140 1.7479 0.5538 H 0 0 0 0 0 0 2.9399 0.7022 -1.4593 H 0 0 0 0 0 0 1.9755 1.9042 -2.3115 H 0 0 0 0 0 0 1.6356 -0.7412 0.2489 H 0 0 0 0 0 0 -0.1052 -1.0044 0.0339 H 0 0 0 0 0 0 -5.3269 1.8495 -6.3296 H 0 0 0 0 0 0 -4.2744 3.2317 -6.6286 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 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 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02092916 > 14_S_12_21_16_15 > 17_R_16_23_19_18 > 21_S_14_23_20_22 > 35.3911 > 7.46019e-05 > 1 > 14_S_12_21_16_15 > 17_R_16_23_19_18 > 21_S_14_23_20_22 > 14_S_12_21_16_15 > 17_R_16_23_19_18 > 21_S_14_23_20_22 > ZINC02092916-238 $$$$ ZINC02095058 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.7699 2.1342 1.7199 C 0 0 0 0 0 0 -3.7493 2.1086 0.1738 C 0 0 0 0 0 0 -2.4800 1.3893 -0.3299 C 0 0 0 0 0 0 -1.1959 2.2284 -0.2542 C 0 0 0 0 0 0 -1.1919 3.5857 -0.1267 C 0 0 0 0 0 0 -2.5005 4.3154 -0.1061 C 0 0 0 0 0 0 -2.6185 5.5234 0.1205 O 0 0 0 0 0 0 -3.7764 3.5317 -0.4105 C 0 0 0 0 0 0 0.0762 4.3296 -0.0065 C 0 0 0 0 0 0 1.2232 3.6233 0.0637 C 0 0 0 0 0 0 1.3037 2.1086 -0.0222 C 0 0 2 0 0 0 1.9260 1.9192 -0.8980 H 0 0 0 0 0 0 0.0021 1.4992 -0.3092 N 0 0 0 0 0 0 0.1247 0.0524 -0.4716 C 0 0 0 0 0 0 0.5078 -0.5968 0.8656 C 0 0 0 0 0 0 1.6462 0.1336 1.5645 C 0 0 0 0 0 0 2.0305 1.4322 1.1501 C 0 0 0 0 0 0 3.1124 2.0630 1.8042 C 0 0 0 0 0 0 3.7902 1.4336 2.8778 C 0 0 0 0 0 0 3.3857 0.1472 3.2986 C 0 0 0 0 0 0 2.3143 -0.4958 2.6328 C 0 0 0 0 0 0 4.0798 -0.4157 4.3502 O 0 0 0 0 0 0 3.6835 -1.6961 4.8162 C 0 0 0 0 0 0 4.8473 2.0073 3.5550 O 0 0 0 0 0 0 5.2783 3.3040 3.1718 C 0 0 0 0 0 0 0.0999 5.7220 0.0330 N 0 0 0 0 0 0 1.3003 6.4082 0.2997 O 0 0 0 0 0 0 -4.9966 1.3449 -0.3099 C 0 0 0 0 0 0 -4.6371 2.6781 2.0966 H 0 0 0 0 0 0 -3.8151 1.1258 2.1329 H 0 0 0 0 0 0 -2.8816 2.6072 2.1402 H 0 0 0 0 0 0 -2.3716 0.4620 0.2328 H 0 0 0 0 0 0 -2.6098 1.1091 -1.3766 H 0 0 0 0 0 0 -4.6326 4.0862 -0.0257 H 0 0 0 0 0 0 -3.8875 3.4930 -1.4941 H 0 0 0 0 0 0 2.1699 4.1364 0.1180 H 0 0 0 0 0 0 -0.7629 -0.4121 -0.8979 H 0 0 0 0 0 0 0.9186 -0.1375 -1.1954 H 0 0 0 0 0 0 -0.3542 -0.5882 1.5336 H 0 0 0 0 0 0 0.7774 -1.6417 0.7086 H 0 0 0 0 0 0 3.4234 3.0380 1.4712 H 0 0 0 0 0 0 1.9875 -1.4807 2.9264 H 0 0 0 0 0 0 2.6524 -1.6895 5.1721 H 0 0 0 0 0 0 3.7960 -2.4547 4.0407 H 0 0 0 0 0 0 4.3187 -1.9849 5.6534 H 0 0 0 0 0 0 4.4832 4.0409 3.2929 H 0 0 0 0 0 0 6.1084 3.6083 3.8092 H 0 0 0 0 0 0 5.6334 3.3176 2.1406 H 0 0 0 0 0 0 -0.7486 6.2906 0.0398 H 0 0 0 0 0 0 1.3503 6.4904 1.2424 H 0 0 0 0 0 0 -5.0426 1.2990 -1.3987 H 0 0 0 0 0 0 -5.0049 0.3188 0.0601 H 0 0 0 0 0 0 -5.9144 1.8239 0.0338 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 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 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 16 1 0 0 0 15 39 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 18 19 1 0 0 0 18 41 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 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 25 1 0 0 0 25 46 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 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02095058 > 11_S_13_17_10_12 > 60.1145 > 4.43779e-05 > 1 > 11_S_13_17_10_12 > 11_S_13_17_10_12 > ZINC02095058-239 $$$$ ZINC02097632 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.5041 4.2201 -4.0250 C 0 0 0 0 0 0 -2.8610 3.5347 -3.8089 C 0 0 0 0 0 0 -3.4679 3.8520 -2.4341 C 0 0 0 0 0 0 -4.2937 4.9144 -2.2308 C 0 0 0 0 0 0 -4.8553 5.1001 -0.8688 C 0 0 0 0 0 0 -4.9417 4.0284 -0.0347 C 0 0 0 0 0 0 -5.5179 4.0755 1.3789 C 0 0 0 0 0 0 -6.4238 5.2925 1.5817 C 0 0 0 0 0 0 -5.7282 6.5707 1.1082 C 0 0 0 0 0 0 -5.2362 6.4517 -0.3362 C 0 0 0 0 0 0 -5.1236 7.5048 -0.9693 O 0 0 0 0 0 0 -4.3844 2.8090 -0.4055 N 0 0 0 0 0 0 -3.1976 2.8750 -1.2716 C 0 0 1 0 0 0 -2.4253 3.3587 -0.6714 H 0 0 0 0 0 0 -2.6044 1.5140 -1.6406 C 0 0 0 0 0 0 -1.2231 1.3646 -1.8752 C 0 0 0 0 0 0 -0.6832 0.1103 -2.2542 C 0 0 0 0 0 0 -1.5401 -1.0081 -2.3813 C 0 0 0 0 0 0 -2.9251 -0.8588 -2.1188 C 0 0 0 0 0 0 -3.4478 0.3943 -1.7453 C 0 0 0 0 0 0 -4.9112 0.5701 -1.4085 C 0 0 0 0 0 0 -5.0744 1.5289 -0.2181 C 0 0 0 0 0 0 -0.9587 -2.2026 -2.7545 O 0 0 0 0 0 0 -1.7901 -3.3424 -2.9077 C 0 0 0 0 0 0 0.6565 -0.0943 -2.5140 O 0 0 0 0 0 0 1.5365 1.0173 -2.4514 C 0 0 0 0 0 0 -4.6072 5.7205 -3.3264 N 0 0 0 0 0 0 -5.8167 6.4310 -3.3256 O 0 0 0 0 0 0 -1.0957 3.9705 -5.0048 H 0 0 0 0 0 0 -1.5974 5.3054 -3.9718 H 0 0 0 0 0 0 -0.7730 3.9163 -3.2776 H 0 0 0 0 0 0 -2.7708 2.4607 -3.9629 H 0 0 0 0 0 0 -3.5408 3.8388 -4.6037 H 0 0 0 0 0 0 -6.0702 3.1691 1.6238 H 0 0 0 0 0 0 -4.6814 4.1243 2.0777 H 0 0 0 0 0 0 -7.3528 5.1555 1.0257 H 0 0 0 0 0 0 -6.7021 5.3829 2.6319 H 0 0 0 0 0 0 -6.4065 7.4206 1.1842 H 0 0 0 0 0 0 -4.8691 6.7898 1.7420 H 0 0 0 0 0 0 -0.5936 2.2320 -1.7637 H 0 0 0 0 0 0 -3.6017 -1.6956 -2.1915 H 0 0 0 0 0 0 -5.4247 0.9692 -2.2842 H 0 0 0 0 0 0 -5.3689 -0.3926 -1.1791 H 0 0 0 0 0 0 -6.1381 1.6970 -0.0479 H 0 0 0 0 0 0 -4.6779 1.0622 0.6844 H 0 0 0 0 0 0 -1.1804 -4.1917 -3.2158 H 0 0 0 0 0 0 -2.2764 -3.6099 -1.9687 H 0 0 0 0 0 0 -2.5467 -3.1839 -3.6772 H 0 0 0 0 0 0 1.5747 1.4388 -1.4461 H 0 0 0 0 0 0 2.5440 0.6916 -2.7098 H 0 0 0 0 0 0 1.2493 1.7944 -3.1611 H 0 0 0 0 0 0 -4.2573 5.5313 -4.2574 H 0 0 0 0 0 0 -5.6755 7.1598 -2.7205 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 13 1 0 0 0 3 4 2 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 12 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 11 2 0 0 0 12 22 1 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 40 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 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 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02097632 > 13_S_12_3_15_14 > 69.5565 > 6.69142e-05 > 1 > 13_S_12_3_15_14 > 13_S_12_3_15_14 > ZINC02097632-240 $$$$ ZINC02105606 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.3725 5.8996 1.3802 C 0 0 0 0 0 0 -4.5217 6.1809 2.4822 O 0 0 0 0 0 0 -3.6906 5.1705 2.9216 C 0 0 0 0 0 0 -3.7065 3.8452 2.4234 C 0 0 0 0 0 0 -2.8096 2.8748 2.9200 C 0 0 0 0 0 0 -1.8958 3.2325 3.9357 C 0 0 0 0 0 0 -1.8787 4.5444 4.4442 C 0 0 0 0 0 0 -2.7725 5.5027 3.9355 C 0 0 0 0 0 0 -2.7667 6.7773 4.4118 O 0 0 0 0 0 0 -2.8341 1.4459 2.3665 C 0 0 2 0 0 0 -2.2197 0.8847 3.0739 H 0 0 0 0 0 0 -2.0761 1.2491 1.0167 C 0 0 2 0 0 0 -1.6694 0.2383 1.0840 H 0 0 0 0 0 0 -0.8564 2.1793 0.8190 C 0 0 0 0 0 0 -0.0347 1.7793 -0.4177 C 0 0 0 0 0 0 -0.9125 1.7440 -1.6778 C 0 0 0 0 0 0 -2.1367 0.8302 -1.4826 C 0 0 0 0 0 0 -2.9715 1.2270 -0.2440 C 0 0 1 0 0 0 -4.1243 0.2482 -0.0120 C 0 0 0 0 0 0 -4.9599 0.6117 1.2250 C 0 0 0 0 0 0 -4.1628 0.7944 2.4580 N 0 0 0 0 0 0 -4.7252 0.6051 3.7337 C 0 0 0 0 0 0 -4.1363 0.7290 4.8085 O 0 0 0 0 0 0 -6.0234 0.2561 3.6513 O 0 0 0 0 0 0 -6.7599 0.0519 4.8441 C 0 0 0 0 0 0 -3.5274 2.5016 -0.5145 O 0 0 0 0 0 0 -5.9228 6.8006 1.1097 H 0 0 0 0 0 0 -4.8017 5.5860 0.5047 H 0 0 0 0 0 0 -6.1033 5.1290 1.6289 H 0 0 0 0 0 0 -4.3936 3.5501 1.6478 H 0 0 0 0 0 0 -1.2079 2.5022 4.3356 H 0 0 0 0 0 0 -1.1821 4.8164 5.2232 H 0 0 0 0 0 0 -3.4328 7.2605 3.9422 H 0 0 0 0 0 0 -0.2179 2.1516 1.7022 H 0 0 0 0 0 0 -1.1909 3.2126 0.7135 H 0 0 0 0 0 0 0.4193 0.8007 -0.2568 H 0 0 0 0 0 0 0.7886 2.4809 -0.5575 H 0 0 0 0 0 0 -1.2416 2.7562 -1.9173 H 0 0 0 0 0 0 -0.3247 1.4035 -2.5306 H 0 0 0 0 0 0 -2.7520 0.8397 -2.3830 H 0 0 0 0 0 0 -1.7894 -0.1981 -1.3710 H 0 0 0 0 0 0 -4.7711 0.2038 -0.8891 H 0 0 0 0 0 0 -3.7253 -0.7592 0.1164 H 0 0 0 0 0 0 -5.5162 1.5316 1.0429 H 0 0 0 0 0 0 -5.7034 -0.1778 1.3385 H 0 0 0 0 0 0 -6.3240 -0.7536 5.4365 H 0 0 0 0 0 0 -6.7759 0.9591 5.4496 H 0 0 0 0 0 0 -7.7885 -0.2174 4.6052 H 0 0 0 0 0 0 -3.9068 2.4884 -1.3787 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 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 10 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 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 18 26 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 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC02105606 > 10_S_21_5_12_11 > 12_S_18_10_14_13 > 18_R_26_12_19_17 > 6.69469 > 6.5439e-05 > 1 > 10_S_21_5_12_11 > 12_S_18_10_14_13 > 18_R_26_12_19_17 > 10_S_21_5_12_11 > 12_S_18_10_14_13 > 18_R_26_12_19_17 > ZINC02105606-241 $$$$ ZINC02106616 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.4966 2.3587 1.1282 C 0 0 0 0 0 0 0.3984 1.6957 0.0664 C 0 0 2 0 0 0 0.1457 2.1517 -0.8912 H 0 0 0 0 0 0 0.1887 0.1703 -0.0301 C 0 0 1 0 0 0 -0.8772 -0.0359 0.0820 H 0 0 0 0 0 0 0.6404 -0.4284 -1.3938 C 0 0 1 0 0 0 1.6145 -0.0008 -1.6335 H 0 0 0 0 0 0 0.8933 -1.8860 -1.3353 N 0 0 0 0 0 0 0.7967 -2.6434 -0.2172 C 0 0 0 0 0 0 0.7761 -3.8709 -0.2196 O 0 0 0 0 0 0 0.8309 -1.9794 0.9441 N 0 0 0 0 0 0 0.9083 -0.5290 1.1340 C 0 0 1 0 0 0 0.3689 -0.3065 2.0552 H 0 0 0 0 0 0 2.2861 -0.0198 1.3294 N 0 0 0 0 0 0 2.7059 1.2183 0.9505 C 0 0 0 0 0 0 3.8455 1.6371 1.1237 O 0 0 0 0 0 0 1.8015 1.9960 0.3378 N 0 0 0 0 0 0 3.2092 -0.9193 2.0348 C 0 0 0 0 0 0 1.1824 -2.5397 -2.6167 C 0 0 0 0 0 0 -0.3373 -0.0357 -2.5083 C 0 0 0 0 0 0 0.0737 0.9087 -3.4724 C 0 0 0 0 0 0 -0.7869 1.2934 -4.5158 C 0 0 0 0 0 0 -2.0833 0.7361 -4.6109 C 0 0 0 0 0 0 -2.4908 -0.2054 -3.6463 C 0 0 0 0 0 0 -1.6328 -0.6045 -2.5914 C 0 0 0 0 0 0 -2.0021 -1.5153 -1.6234 O 0 0 0 0 0 0 -3.1593 -2.3061 -1.8488 C 0 0 0 0 0 0 -2.9942 1.0545 -5.5947 O 0 0 0 0 0 0 -2.6024 1.9805 -6.5975 C 0 0 0 0 0 0 -0.2826 1.9928 2.1327 H 0 0 0 0 0 0 -0.3608 3.4408 1.1374 H 0 0 0 0 0 0 -1.5512 2.1682 0.9244 H 0 0 0 0 0 0 0.7924 -2.5658 1.7623 H 0 0 0 0 0 0 2.1530 2.8991 0.0593 H 0 0 0 0 0 0 3.6817 -1.5987 1.3250 H 0 0 0 0 0 0 4.0028 -0.3832 2.5585 H 0 0 0 0 0 0 2.6909 -1.5128 2.7877 H 0 0 0 0 0 0 1.9396 -3.3176 -2.5039 H 0 0 0 0 0 0 0.2778 -3.0060 -3.0087 H 0 0 0 0 0 0 1.5539 -1.8347 -3.3603 H 0 0 0 0 0 0 1.0610 1.3435 -3.4196 H 0 0 0 0 0 0 -0.4277 2.0175 -5.2308 H 0 0 0 0 0 0 -3.4871 -0.6083 -3.7393 H 0 0 0 0 0 0 -3.2298 -3.0663 -1.0710 H 0 0 0 0 0 0 -4.0673 -1.7038 -1.8046 H 0 0 0 0 0 0 -3.1115 -2.8215 -2.8092 H 0 0 0 0 0 0 -2.3722 2.9573 -6.1701 H 0 0 0 0 0 0 -1.7405 1.6186 -7.1597 H 0 0 0 0 0 0 -3.4224 2.1149 -7.3028 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 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 19 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 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 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 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 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 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02106616 > 2_R_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_20_4_7 > 12_S_14_11_4_13 > 41.9664 > 4.06328e-05 > 1 > 2_R_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_20_4_7 > 12_S_14_11_4_13 > 2_R_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_20_4_7 > 12_S_14_11_4_13 > ZINC02106616-242 $$$$ ZINC02112349 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.5836 10.0842 -3.7284 C 0 0 0 0 0 0 4.8269 9.3991 -3.1856 C 0 0 0 0 0 0 5.9478 9.6692 -3.6130 O 0 0 0 0 0 0 4.5411 8.5011 -2.2292 O 0 0 0 0 0 0 5.5822 7.7653 -1.5945 C 0 0 2 0 0 0 6.4942 8.3648 -1.5774 H 0 0 0 0 0 0 5.8486 6.4557 -2.3573 C 0 0 0 0 0 0 4.6761 5.4609 -2.2417 C 0 0 0 0 0 0 4.2740 5.1316 -0.7761 C 0 0 1 0 0 0 3.9923 6.4882 -0.0575 C 0 0 2 0 0 0 3.1683 6.9661 -0.5912 H 0 0 0 0 0 0 5.1685 7.4852 -0.1398 C 0 0 0 0 0 0 3.5008 6.2880 1.3853 C 0 0 0 0 0 0 2.1945 5.4893 1.3861 C 0 0 0 0 0 0 2.3445 4.1290 0.6710 C 0 0 2 0 0 0 3.0620 3.5694 1.2676 H 0 0 0 0 0 0 2.9476 4.2872 -0.7579 C 0 0 2 0 0 0 2.2187 4.8470 -1.3450 H 0 0 0 0 0 0 3.0850 2.9001 -1.4331 C 0 0 0 0 0 0 1.7721 2.1018 -1.4263 C 0 0 0 0 0 0 1.1772 1.9122 -0.0099 C 0 0 1 0 0 0 1.0207 3.3014 0.6858 C 0 0 2 0 0 0 0.7914 3.1061 1.7355 H 0 0 0 0 0 0 -0.1938 4.0849 0.1321 C 0 0 0 0 0 0 -1.4528 3.2221 0.0641 C 0 0 0 0 0 0 -2.5572 3.7514 0.1276 O 0 0 0 0 0 0 -1.3359 1.9009 -0.0850 N 0 0 0 0 0 0 -0.1981 1.2046 -0.1686 C 0 0 0 0 0 0 -0.2469 -0.0046 -0.3797 O 0 0 0 0 0 0 2.0857 0.9813 0.8359 C 0 0 0 0 0 0 5.4390 4.3538 -0.1015 C 0 0 0 0 0 0 3.0654 10.6120 -2.9285 H 0 0 0 0 0 0 3.8550 10.8025 -4.5017 H 0 0 0 0 0 0 2.9062 9.3475 -4.1591 H 0 0 0 0 0 0 6.7619 5.9985 -1.9777 H 0 0 0 0 0 0 6.0485 6.6718 -3.4073 H 0 0 0 0 0 0 4.9492 4.5548 -2.7812 H 0 0 0 0 0 0 3.8180 5.8768 -2.7718 H 0 0 0 0 0 0 6.0248 7.1128 0.4209 H 0 0 0 0 0 0 4.8931 8.4257 0.3385 H 0 0 0 0 0 0 4.2565 5.7906 1.9931 H 0 0 0 0 0 0 3.3245 7.2563 1.8555 H 0 0 0 0 0 0 1.8557 5.3397 2.4120 H 0 0 0 0 0 0 1.4371 6.1001 0.8958 H 0 0 0 0 0 0 3.8565 2.3076 -0.9444 H 0 0 0 0 0 0 3.4040 3.0092 -2.4686 H 0 0 0 0 0 0 1.9421 1.1287 -1.8910 H 0 0 0 0 0 0 1.0522 2.6091 -2.0706 H 0 0 0 0 0 0 -0.4270 4.9415 0.7639 H 0 0 0 0 0 0 0.0018 4.4725 -0.8670 H 0 0 0 0 0 0 -2.1895 1.3764 -0.1648 H 0 0 0 0 0 0 2.2322 0.0156 0.3495 H 0 0 0 0 0 0 3.0786 1.3913 1.0069 H 0 0 0 0 0 0 1.6468 0.7828 1.8144 H 0 0 0 0 0 0 5.7329 3.4835 -0.6871 H 0 0 0 0 0 0 6.3389 4.9552 0.0071 H 0 0 0 0 0 0 5.1886 3.9971 0.8953 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 12 1 0 0 0 5 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 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 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 20 47 1 0 0 0 20 48 1 0 0 0 21 28 1 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 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 30 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 > ZINC02112349 > 5_R_4_12_7_6 > 9_S_17_10_8_31 > 10_S_9_12_13_11 > 15_R_22_17_14_16 > 17_S_9_15_19_18 > 21_S_28_22_20_30 > 22_R_21_15_24_23 > -8.75892 > 6.10494e-05 > 1 > 5_R_4_12_7_6 > 9_S_17_10_8_31 > 10_S_9_12_13_11 > 15_R_22_17_14_16 > 17_S_9_15_19_18 > 21_S_28_22_20_30 > 22_R_21_15_24_23 > 5_R_4_12_7_6 > 9_S_17_10_8_31 > 10_S_9_12_13_11 > 15_R_22_17_14_16 > 17_S_9_15_19_18 > 21_S_28_22_20_30 > 22_R_21_15_24_23 > ZINC02112349-243 $$$$ ZINC02112360 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.3338 8.0054 3.2819 C 0 0 0 0 0 0 -6.4463 8.9832 2.5296 C 0 0 0 0 0 0 -6.8703 10.0720 2.1462 O 0 0 0 0 0 0 -5.2026 8.5112 2.3480 O 0 0 0 0 0 0 -4.2251 9.2926 1.6684 C 0 0 2 0 0 0 -4.4265 10.3525 1.8343 H 0 0 0 0 0 0 -4.2622 8.9988 0.1569 C 0 0 0 0 0 0 -3.7842 7.5673 -0.1539 C 0 0 0 0 0 0 -2.3639 7.2484 0.3956 C 0 0 1 0 0 0 -2.3670 7.5405 1.9232 C 0 0 2 0 0 0 -3.0870 6.8594 2.3811 H 0 0 0 0 0 0 -2.8444 8.9705 2.2670 C 0 0 0 0 0 0 -1.0026 7.2358 2.5568 C 0 0 0 0 0 0 -0.6379 5.7655 2.3536 C 0 0 0 0 0 0 -0.6444 5.3119 0.8715 C 0 0 2 0 0 0 0.1953 5.7929 0.3694 H 0 0 0 0 0 0 -1.9469 5.7560 0.1215 C 0 0 1 0 0 0 -1.7433 5.7448 -0.9467 H 0 0 0 0 0 0 -3.0164 4.6557 0.2899 C 0 0 0 0 0 0 -2.5833 3.3315 -0.3872 C 0 0 0 0 0 0 -1.0469 3.0407 -0.3871 C 0 0 1 0 0 0 -0.4134 3.7675 0.8301 C 0 0 1 0 0 0 -0.9454 3.3592 1.6931 H 0 0 0 0 0 0 1.0590 3.3573 1.0298 C 0 0 0 0 0 0 1.2029 1.8314 1.0396 C 0 0 0 0 0 0 2.1623 1.3162 1.6032 O 0 0 0 0 0 0 0.2791 1.0767 0.4305 N 0 0 0 0 0 0 -0.7903 1.5144 -0.2485 C 0 0 0 0 0 0 -1.5448 0.7093 -0.7879 O 0 0 0 0 0 0 -0.3881 3.4556 -1.7314 C 0 0 0 0 0 0 -1.3492 8.1533 -0.3603 C 0 0 0 0 0 0 -6.9204 7.8060 4.2700 H 0 0 0 0 0 0 -8.3357 8.4178 3.3995 H 0 0 0 0 0 0 -7.4054 7.0657 2.7352 H 0 0 0 0 0 0 -3.6527 9.7288 -0.3740 H 0 0 0 0 0 0 -5.2749 9.1403 -0.2224 H 0 0 0 0 0 0 -3.8278 7.3860 -1.2284 H 0 0 0 0 0 0 -4.5218 6.9064 0.2983 H 0 0 0 0 0 0 -2.8872 9.0967 3.3493 H 0 0 0 0 0 0 -2.1191 9.7044 1.9176 H 0 0 0 0 0 0 -1.0386 7.4458 3.6266 H 0 0 0 0 0 0 -0.2242 7.8826 2.1531 H 0 0 0 0 0 0 -1.3468 5.1671 2.9276 H 0 0 0 0 0 0 0.3391 5.5821 2.8005 H 0 0 0 0 0 0 -3.2110 4.4949 1.3509 H 0 0 0 0 0 0 -3.9706 4.9282 -0.1549 H 0 0 0 0 0 0 -3.1362 2.5264 0.1008 H 0 0 0 0 0 0 -2.9458 3.3270 -1.4159 H 0 0 0 0 0 0 1.4462 3.7432 1.9726 H 0 0 0 0 0 0 1.6920 3.7651 0.2416 H 0 0 0 0 0 0 0.4092 0.0809 0.4697 H 0 0 0 0 0 0 0.6178 3.0462 -1.8340 H 0 0 0 0 0 0 -0.9596 3.0825 -2.5824 H 0 0 0 0 0 0 -0.2845 4.5301 -1.8545 H 0 0 0 0 0 0 -0.3153 7.9380 -0.0972 H 0 0 0 0 0 0 -1.4291 8.0146 -1.4389 H 0 0 0 0 0 0 -1.4952 9.2148 -0.1730 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 12 1 0 0 0 5 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 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 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 20 47 1 0 0 0 20 48 1 0 0 0 21 28 1 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 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 30 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 > ZINC02112360 > 5_R_4_12_7_6 > 9_S_17_10_8_31 > 10_S_9_12_13_11 > 15_R_22_17_14_16 > 17_R_9_15_19_18 > 21_S_28_22_20_30 > 22_S_21_15_24_23 > 1.95928 > 8.44597e-05 > 1 > 5_R_4_12_7_6 > 9_S_17_10_8_31 > 10_S_9_12_13_11 > 15_R_22_17_14_16 > 17_R_9_15_19_18 > 21_S_28_22_20_30 > 22_S_21_15_24_23 > 5_R_4_12_7_6 > 9_S_17_10_8_31 > 10_S_9_12_13_11 > 15_R_22_17_14_16 > 17_R_9_15_19_18 > 21_S_28_22_20_30 > 22_S_21_15_24_23 > ZINC02112360-244 $$$$ ZINC02114289 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.0600 2.3100 2.8509 C 0 0 0 0 0 0 -4.3050 1.4899 1.8178 C 0 0 0 0 0 0 -4.8911 0.9016 0.9112 O 0 0 0 0 0 0 -2.9815 1.4955 2.0296 O 0 0 0 0 0 0 -2.1097 0.7965 1.1456 C 0 0 2 0 0 0 -2.5530 0.7140 0.1514 H 0 0 0 0 0 0 -1.7918 -0.5937 1.7488 C 0 0 0 0 0 0 -0.4163 -0.4770 2.4387 C 0 0 0 0 0 0 -0.1006 1.0212 2.3942 C 0 0 2 0 0 0 -0.6768 1.4432 3.2128 H 0 0 0 0 0 0 -0.7336 1.4969 1.0779 C 0 0 2 0 0 0 -0.7436 3.0400 1.0736 C 0 0 0 0 0 0 0.6786 3.6265 1.2707 C 0 0 0 0 0 0 1.4790 3.0587 2.4876 C 0 0 2 0 0 0 2.5267 3.2021 2.2167 H 0 0 0 0 0 0 1.3575 1.5002 2.5655 C 0 0 1 0 0 0 1.9134 1.0957 1.7203 H 0 0 0 0 0 0 2.0597 0.9223 3.8006 C 0 0 0 0 0 0 1.6391 1.6273 5.0891 C 0 0 2 0 0 0 0.5681 1.5053 5.2523 H 0 0 0 0 0 0 2.0180 3.1257 5.0297 C 0 0 1 0 0 0 3.0950 3.1550 4.8556 H 0 0 0 0 0 0 1.3276 3.8768 3.8357 C 0 0 2 0 0 0 -0.1581 4.1822 4.1941 C 0 0 0 0 0 0 -0.3563 4.8702 5.5553 C 0 0 0 0 0 0 0.2989 4.0698 6.6853 C 0 0 1 0 0 0 -0.2077 3.1116 6.8083 H 0 0 0 0 0 0 1.7849 3.8352 6.3913 C 0 0 0 0 0 0 0.1751 4.7937 7.8897 O 0 0 0 0 0 0 2.0654 5.2311 3.6300 C 0 0 0 0 0 0 2.3255 0.9865 6.1457 O 0 0 0 0 0 0 -0.0124 0.9860 -0.2010 C 0 0 0 0 0 0 -4.6935 3.3360 2.8579 H 0 0 0 0 0 0 -6.1248 2.3217 2.6190 H 0 0 0 0 0 0 -4.9239 1.8815 3.8432 H 0 0 0 0 0 0 -1.7460 -1.3443 0.9592 H 0 0 0 0 0 0 -2.5671 -0.9176 2.4441 H 0 0 0 0 0 0 0.3351 -1.0478 1.8919 H 0 0 0 0 0 0 -0.4414 -0.8584 3.4598 H 0 0 0 0 0 0 -1.1720 3.4091 0.1412 H 0 0 0 0 0 0 -1.3987 3.4140 1.8574 H 0 0 0 0 0 0 0.6059 4.7110 1.3113 H 0 0 0 0 0 0 1.2580 3.4382 0.3674 H 0 0 0 0 0 0 1.8813 -0.1506 3.8697 H 0 0 0 0 0 0 3.1382 1.0313 3.6731 H 0 0 0 0 0 0 -0.6057 4.8181 3.4312 H 0 0 0 0 0 0 -0.7465 3.2709 4.2099 H 0 0 0 0 0 0 0.0520 5.8808 5.5272 H 0 0 0 0 0 0 -1.4231 4.9855 5.7488 H 0 0 0 0 0 0 2.2324 3.2632 7.2044 H 0 0 0 0 0 0 2.3137 4.7870 6.4095 H 0 0 0 0 0 0 -0.7377 4.8385 8.1304 H 0 0 0 0 0 0 3.1120 5.0814 3.3627 H 0 0 0 0 0 0 1.6173 5.8378 2.8455 H 0 0 0 0 0 0 2.0664 5.8579 4.5191 H 0 0 0 0 0 0 2.0180 0.0960 6.2198 H 0 0 0 0 0 0 0.0288 -0.1012 -0.2548 H 0 0 0 0 0 0 1.0125 1.3394 -0.2903 H 0 0 0 0 0 0 -0.5381 1.3220 -1.0952 H 0 0 0 0 0 0 1 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 5 6 1 0 0 0 5 11 1 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 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 23 1 0 0 0 14 16 1 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 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 30 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 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 50 1 0 0 0 28 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 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC02114289 > 5_R_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_32 > 14_R_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > 40.2777 > 7.79222e-05 > 1 > 5_R_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_32 > 14_R_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > 5_R_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_32 > 14_R_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > ZINC02114289-245 $$$$ ZINC02114290 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.3532 2.7380 -0.7223 C 0 0 0 0 0 0 -6.7368 1.7979 0.4086 C 0 0 0 0 0 0 -7.9109 1.5187 0.6435 O 0 0 0 0 0 0 -5.6683 1.3490 1.0788 O 0 0 0 0 0 0 -5.8219 0.4434 2.1636 C 0 0 2 0 0 0 -6.7132 -0.1652 1.9984 H 0 0 0 0 0 0 -5.9429 1.2172 3.4951 C 0 0 0 0 0 0 -4.7484 0.8031 4.3709 C 0 0 0 0 0 0 -3.7153 0.1949 3.4090 C 0 0 1 0 0 0 -3.1628 -0.5821 3.9404 H 0 0 0 0 0 0 -4.5901 -0.4845 2.3259 C 0 0 2 0 0 0 -3.8079 -0.8145 1.0302 C 0 0 0 0 0 0 -2.7863 0.2380 0.5777 C 0 0 0 0 0 0 -1.8180 0.6464 1.7082 C 0 0 2 0 0 0 -1.3782 -0.2950 2.0423 H 0 0 0 0 0 0 -2.6265 1.2019 2.9128 C 0 0 1 0 0 0 -1.9459 1.2744 3.7597 H 0 0 0 0 0 0 -3.0808 2.6570 2.6429 C 0 0 0 0 0 0 -1.8935 3.5943 2.3822 C 0 0 2 0 0 0 -2.2844 4.5800 2.1251 H 0 0 0 0 0 0 -0.9840 3.1012 1.2299 C 0 0 1 0 0 0 -0.0535 3.6669 1.3057 H 0 0 0 0 0 0 -0.6067 1.5742 1.3016 C 0 0 2 0 0 0 0.1012 1.1270 -0.0208 C 0 0 0 0 0 0 -0.4876 1.6495 -1.3486 C 0 0 0 0 0 0 -0.7242 3.1588 -1.3267 C 0 0 1 0 0 0 -1.2343 3.4561 -2.2445 H 0 0 0 0 0 0 -1.5876 3.5458 -0.1238 C 0 0 0 0 0 0 0.5061 3.8520 -1.2805 O 0 0 0 0 0 0 0.4918 1.3838 2.3842 C 0 0 0 0 0 0 -1.1636 3.7908 3.5779 O 0 0 0 0 0 0 -5.1189 -1.8381 2.8630 C 0 0 0 0 0 0 -5.7022 2.2269 -1.4307 H 0 0 0 0 0 0 -7.2442 3.0784 -1.2495 H 0 0 0 0 0 0 -5.8281 3.6068 -0.3268 H 0 0 0 0 0 0 -6.8860 0.9895 3.9927 H 0 0 0 0 0 0 -5.9346 2.2932 3.3208 H 0 0 0 0 0 0 -5.0747 0.0384 5.0764 H 0 0 0 0 0 0 -4.3554 1.6162 4.9806 H 0 0 0 0 0 0 -3.2514 -1.7409 1.1796 H 0 0 0 0 0 0 -4.5058 -1.0240 0.2184 H 0 0 0 0 0 0 -2.2321 -0.2300 -0.2314 H 0 0 0 0 0 0 -3.2941 1.1004 0.1555 H 0 0 0 0 0 0 -3.6531 3.0609 3.4749 H 0 0 0 0 0 0 -3.7444 2.6944 1.7842 H 0 0 0 0 0 0 0.1784 0.0399 -0.0544 H 0 0 0 0 0 0 1.1332 1.4808 -0.0028 H 0 0 0 0 0 0 0.1799 1.3861 -2.1696 H 0 0 0 0 0 0 -1.4291 1.1627 -1.5875 H 0 0 0 0 0 0 -1.7203 4.6284 -0.1266 H 0 0 0 0 0 0 -2.5851 3.1306 -0.2493 H 0 0 0 0 0 0 1.0403 3.5839 -2.0124 H 0 0 0 0 0 0 1.3554 2.0232 2.1975 H 0 0 0 0 0 0 0.1558 1.6237 3.3900 H 0 0 0 0 0 0 0.8551 0.3562 2.4111 H 0 0 0 0 0 0 -1.7239 4.2077 4.2138 H 0 0 0 0 0 0 -5.7429 -1.7214 3.7490 H 0 0 0 0 0 0 -5.7280 -2.3456 2.1139 H 0 0 0 0 0 0 -4.3049 -2.5131 3.1294 H 0 0 0 0 0 0 1 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 5 6 1 0 0 0 5 11 1 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 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 23 1 0 0 0 14 16 1 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 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 30 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 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 50 1 0 0 0 28 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 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC02114290 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > 47.3443 > 9.21962e-05 > 1 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_R_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > ZINC02114290-246 $$$$ ZINC02114292 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.6162 -2.1501 7.9961 C 0 0 0 0 0 0 2.5534 -2.3105 6.8105 C 0 0 0 0 0 0 3.4493 -3.1527 6.8096 O 0 0 0 0 0 0 2.2810 -1.4454 5.8232 O 0 0 0 0 0 0 3.0464 -1.4635 4.6218 C 0 0 2 0 0 0 3.4539 -2.4600 4.4407 H 0 0 0 0 0 0 4.1648 -0.3976 4.7213 C 0 0 0 0 0 0 3.6677 0.8452 3.9544 C 0 0 0 0 0 0 2.2073 0.5255 3.6220 C 0 0 2 0 0 0 1.6442 0.7456 4.5321 H 0 0 0 0 0 0 2.1878 -0.9970 3.4246 C 0 0 2 0 0 0 0.7147 -1.4583 3.4135 C 0 0 0 0 0 0 -0.0944 -0.7315 2.3154 C 0 0 0 0 0 0 0.0184 0.8209 2.3861 C 0 0 1 0 0 0 -0.4384 1.0910 3.3374 H 0 0 0 0 0 0 1.5050 1.2954 2.4839 C 0 0 1 0 0 0 2.0243 1.0802 1.5524 H 0 0 0 0 0 0 1.5886 2.8175 2.7101 C 0 0 0 0 0 0 0.8163 3.6236 1.6521 C 0 0 2 0 0 0 0.7960 4.6695 1.9630 H 0 0 0 0 0 0 -0.6437 3.1293 1.4794 C 0 0 1 0 0 0 -1.0533 3.6258 0.5977 H 0 0 0 0 0 0 -0.7728 1.5784 1.2605 C 0 0 2 0 0 0 -2.2863 1.2121 1.2372 C 0 0 0 0 0 0 -3.0825 1.6961 2.4573 C 0 0 0 0 0 0 -2.9615 3.2136 2.6284 C 0 0 1 0 0 0 -3.4541 3.5134 3.5549 H 0 0 0 0 0 0 -1.4905 3.6410 2.6769 C 0 0 0 0 0 0 -3.6092 3.8830 1.5661 O 0 0 0 0 0 0 -0.2523 1.1815 -0.1464 C 0 0 0 0 0 0 1.5262 3.6164 0.4298 O 0 0 0 0 0 0 2.8925 -1.4751 2.1250 C 0 0 0 0 0 0 0.5844 -2.3077 7.6836 H 0 0 0 0 0 0 1.8604 -2.8757 8.7716 H 0 0 0 0 0 0 1.7074 -1.1483 8.4144 H 0 0 0 0 0 0 5.0806 -0.7714 4.2626 H 0 0 0 0 0 0 4.4069 -0.1628 5.7584 H 0 0 0 0 0 0 4.2476 0.9866 3.0417 H 0 0 0 0 0 0 3.7602 1.7547 4.5485 H 0 0 0 0 0 0 0.6551 -2.5386 3.2767 H 0 0 0 0 0 0 0.2435 -1.2510 4.3748 H 0 0 0 0 0 0 -1.1342 -1.0367 2.4206 H 0 0 0 0 0 0 0.2183 -1.0929 1.3378 H 0 0 0 0 0 0 1.1952 3.0523 3.6991 H 0 0 0 0 0 0 2.6298 3.1396 2.7285 H 0 0 0 0 0 0 -2.7399 1.6594 0.3510 H 0 0 0 0 0 0 -2.4326 0.1412 1.1067 H 0 0 0 0 0 0 -2.7236 1.1938 3.3557 H 0 0 0 0 0 0 -4.1293 1.4086 2.3554 H 0 0 0 0 0 0 -1.0668 3.2850 3.6147 H 0 0 0 0 0 0 -1.4391 4.7294 2.7264 H 0 0 0 0 0 0 -4.5099 3.5998 1.5254 H 0 0 0 0 0 0 -0.5027 0.1523 -0.4007 H 0 0 0 0 0 0 0.8253 1.2776 -0.2532 H 0 0 0 0 0 0 -0.6953 1.8108 -0.9189 H 0 0 0 0 0 0 2.3632 4.0349 0.5578 H 0 0 0 0 0 0 3.9405 -1.1805 2.0848 H 0 0 0 0 0 0 2.8696 -2.5629 2.0550 H 0 0 0 0 0 0 2.4293 -1.0915 1.2181 H 0 0 0 0 0 0 1 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 5 6 1 0 0 0 5 11 1 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 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 23 1 0 0 0 14 16 1 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 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 30 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 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 50 1 0 0 0 28 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 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC02114292 > 5_R_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_32 > 14_S_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > 37.2997 > 7.2652e-05 > 1 > 5_R_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_32 > 14_S_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > 5_R_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_32 > 14_S_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > ZINC02114292-247 $$$$ ZINC02114293 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.4569 6.7247 6.4749 C 0 0 0 0 0 0 -3.6053 5.3749 5.7923 C 0 0 0 0 0 0 -4.5035 4.5939 6.1016 O 0 0 0 0 0 0 -2.6650 5.1668 4.8604 O 0 0 0 0 0 0 -2.6625 3.9606 4.1072 C 0 0 2 0 0 0 -3.6869 3.6137 3.9568 H 0 0 0 0 0 0 -1.8746 2.8329 4.7883 C 0 0 0 0 0 0 -1.2522 2.0123 3.6497 C 0 0 0 0 0 0 -1.7162 2.6759 2.3371 C 0 0 1 0 0 0 -2.6659 2.2028 2.0787 H 0 0 0 0 0 0 -2.0227 4.1395 2.7160 C 0 0 2 0 0 0 -0.7073 4.9568 2.7942 C 0 0 0 0 0 0 0.1562 4.8315 1.5307 C 0 0 0 0 0 0 0.5234 3.3602 1.2198 C 0 0 1 0 0 0 1.0684 2.9922 2.0867 H 0 0 0 0 0 0 -0.7757 2.5089 1.1133 C 0 0 1 0 0 0 -1.3377 2.8765 0.2557 H 0 0 0 0 0 0 -0.4819 1.0199 0.8380 C 0 0 0 0 0 0 0.4434 0.7996 -0.3690 C 0 0 2 0 0 0 0.7311 -0.2528 -0.3952 H 0 0 0 0 0 0 1.7295 1.6618 -0.2879 C 0 0 1 0 0 0 2.2418 1.5702 -1.2475 H 0 0 0 0 0 0 1.4613 3.1880 -0.0300 C 0 0 2 0 0 0 2.8354 3.9003 0.1491 C 0 0 0 0 0 0 3.7499 3.2796 1.2150 C 0 0 0 0 0 0 4.0098 1.7979 0.9258 C 0 0 1 0 0 0 4.5758 1.3624 1.7510 H 0 0 0 0 0 0 2.6902 1.0367 0.7604 C 0 0 0 0 0 0 4.7853 1.6524 -0.2460 O 0 0 0 0 0 0 0.8395 3.8498 -1.2886 C 0 0 0 0 0 0 -0.2704 1.0157 -1.5697 O 0 0 0 0 0 0 -3.0256 4.7982 1.7475 C 0 0 0 0 0 0 -3.5225 7.5266 5.7403 H 0 0 0 0 0 0 -4.2458 6.8632 7.2139 H 0 0 0 0 0 0 -2.4926 6.7876 6.9781 H 0 0 0 0 0 0 -2.5249 2.2317 5.4245 H 0 0 0 0 0 0 -1.0865 3.2409 5.4221 H 0 0 0 0 0 0 -1.5581 0.9666 3.6949 H 0 0 0 0 0 0 -0.1667 2.0338 3.7435 H 0 0 0 0 0 0 -0.1111 4.6348 3.6483 H 0 0 0 0 0 0 -0.9331 6.0079 2.9783 H 0 0 0 0 0 0 1.0538 5.4282 1.6818 H 0 0 0 0 0 0 -0.3699 5.2826 0.6907 H 0 0 0 0 0 0 -1.4158 0.4750 0.6973 H 0 0 0 0 0 0 -0.0171 0.5729 1.7158 H 0 0 0 0 0 0 2.7089 4.9620 0.3534 H 0 0 0 0 0 0 3.3713 3.8669 -0.8010 H 0 0 0 0 0 0 3.2972 3.3891 2.2005 H 0 0 0 0 0 0 4.6917 3.8273 1.2603 H 0 0 0 0 0 0 2.2041 0.9916 1.7337 H 0 0 0 0 0 0 2.9082 0.0025 0.4913 H 0 0 0 0 0 0 5.5877 2.1422 -0.1488 H 0 0 0 0 0 0 -0.1868 3.5437 -1.4759 H 0 0 0 0 0 0 0.8349 4.9371 -1.2186 H 0 0 0 0 0 0 1.4065 3.5969 -2.1850 H 0 0 0 0 0 0 -0.9681 0.3819 -1.6315 H 0 0 0 0 0 0 -2.6377 4.8542 0.7311 H 0 0 0 0 0 0 -3.9624 4.2419 1.7046 H 0 0 0 0 0 0 -3.2657 5.8132 2.0651 H 0 0 0 0 0 0 1 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 5 6 1 0 0 0 5 11 1 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 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 23 1 0 0 0 14 16 1 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 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 30 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 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 50 1 0 0 0 28 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 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC02114293 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_S_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > 34.0518 > 6.96651e-05 > 1 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_S_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > 5_R_4_11_7_6 > 9_R_11_16_8_10 > 11_S_5_9_12_32 > 14_S_23_16_13_15 > 16_R_9_14_18_17 > 19_R_31_21_18_20 > 21_R_19_23_28_22 > 23_R_21_14_24_30 > 26_S_29_28_25_27 > ZINC02114293-248 $$$$ ZINC02115605 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.6854 3.2602 -1.1362 C 0 0 0 0 0 0 -0.8285 2.9278 -1.2687 C 0 0 1 0 0 0 -0.9865 1.3870 -1.4231 C 0 0 0 0 0 0 -0.5941 0.5903 -0.1637 C 0 0 0 0 0 0 -1.3772 1.0651 1.0664 C 0 0 2 0 0 0 -2.4353 0.8306 0.9368 H 0 0 0 0 0 0 -1.2155 2.5767 1.2729 C 0 0 0 0 0 0 -1.6261 3.3503 0.0033 C 0 0 1 0 0 0 -2.6714 3.0868 -0.1711 H 0 0 0 0 0 0 -1.5970 4.8695 0.2166 C 0 0 0 0 0 0 -2.2276 5.5817 -0.9829 C 0 0 0 0 0 0 -1.5462 5.2148 -2.3293 C 0 0 1 0 0 0 -0.5235 5.5803 -2.2707 H 0 0 0 0 0 0 -1.4619 3.6666 -2.5052 C 0 0 1 0 0 0 -2.4915 3.3152 -2.5943 H 0 0 0 0 0 0 -0.7647 3.3185 -3.8382 C 0 0 0 0 0 0 -1.4310 3.9979 -5.0388 C 0 0 0 0 0 0 -1.6105 5.5348 -4.9355 C 0 0 1 0 0 0 -2.2137 5.9367 -3.5530 C 0 0 2 0 0 0 -1.9765 7.4558 -3.5214 C 0 0 0 0 0 0 -0.5832 7.6486 -4.1225 C 0 0 0 0 0 0 -0.3459 6.4541 -5.0791 C 0 0 1 0 0 0 -0.3223 6.8698 -6.0880 H 0 0 0 0 0 0 1.0269 5.7941 -4.9366 C 0 0 0 0 0 0 1.8627 5.8013 -3.8953 C 0 0 0 0 0 0 3.0659 5.0690 -4.2765 C 0 0 0 0 0 0 4.0403 4.8533 -3.5624 O 0 0 0 0 0 0 2.9163 4.6677 -5.5531 O 0 0 0 0 0 0 1.6681 5.0731 -6.0910 C 0 0 0 0 0 0 -3.6029 5.6725 -3.5186 O 0 0 0 0 0 0 -2.5610 5.9133 -6.1078 C 0 0 0 0 0 0 -0.9088 0.3919 2.2135 O 0 0 0 0 0 0 1.2670 2.8338 -1.9527 H 0 0 0 0 0 0 0.8871 4.3291 -1.1273 H 0 0 0 0 0 0 1.1234 2.8608 -0.2238 H 0 0 0 0 0 0 -0.3833 1.0176 -2.2516 H 0 0 0 0 0 0 -2.0209 1.1499 -1.6759 H 0 0 0 0 0 0 -0.7766 -0.4707 -0.3364 H 0 0 0 0 0 0 0.4773 0.6843 0.0165 H 0 0 0 0 0 0 -0.1913 2.8155 1.5586 H 0 0 0 0 0 0 -1.8373 2.8895 2.1126 H 0 0 0 0 0 0 -2.1551 5.1277 1.1175 H 0 0 0 0 0 0 -0.5794 5.2229 0.3832 H 0 0 0 0 0 0 -3.2848 5.3180 -1.0093 H 0 0 0 0 0 0 -2.1851 6.6533 -0.7983 H 0 0 0 0 0 0 -0.8023 2.2450 -4.0154 H 0 0 0 0 0 0 0.2902 3.5674 -3.8023 H 0 0 0 0 0 0 -2.4222 3.5498 -5.1283 H 0 0 0 0 0 0 -0.9220 3.7264 -5.9612 H 0 0 0 0 0 0 -2.7093 7.9668 -4.1466 H 0 0 0 0 0 0 -2.0595 7.9111 -2.5369 H 0 0 0 0 0 0 0.1418 7.6938 -3.3129 H 0 0 0 0 0 0 -0.5139 8.6018 -4.6478 H 0 0 0 0 0 0 1.7290 6.2430 -2.9208 H 0 0 0 0 0 0 1.0923 4.2073 -6.4116 H 0 0 0 0 0 0 1.8117 5.7436 -6.9385 H 0 0 0 0 0 0 -3.9242 5.9038 -2.6619 H 0 0 0 0 0 0 -2.7846 6.9786 -6.1421 H 0 0 0 0 0 0 -2.1229 5.6494 -7.0704 H 0 0 0 0 0 0 -3.5169 5.3918 -6.0464 H 0 0 0 0 0 0 -1.0628 -0.5353 2.1108 H 0 0 0 0 0 0 1 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 14 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 32 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 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 11 45 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 30 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 23 1 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC02115605 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_31 > 19_S_30_18_12_20 > 22_S_18_24_21_23 > 42.5109 > 0.000121426 > 1 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_31 > 19_S_30_18_12_20 > 22_S_18_24_21_23 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_31 > 19_S_30_18_12_20 > 22_S_18_24_21_23 > ZINC02115605-249 $$$$ ZINC02115607 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.6010 4.6241 0.4344 C 0 0 0 0 0 0 -0.0511 4.5159 0.3484 C 0 0 1 0 0 0 0.5151 5.9646 0.2605 C 0 0 0 0 0 0 0.2787 6.8029 1.5319 C 0 0 0 0 0 0 0.8485 6.0933 2.7694 C 0 0 2 0 0 0 1.9368 6.0537 2.6953 H 0 0 0 0 0 0 0.3040 4.6626 2.9019 C 0 0 0 0 0 0 0.5554 3.8443 1.6171 C 0 0 1 0 0 0 1.6385 3.8189 1.4874 H 0 0 0 0 0 0 0.1035 2.3830 1.7691 C 0 0 0 0 0 0 0.4835 1.5612 0.5317 C 0 0 0 0 0 0 -0.0850 2.1623 -0.7808 C 0 0 1 0 0 0 -1.1667 2.1131 -0.6685 H 0 0 0 0 0 0 0.3038 3.6674 -0.9292 C 0 0 2 0 0 0 -0.3016 4.0864 -1.7326 H 0 0 0 0 0 0 1.7639 3.7741 -1.4326 C 0 0 0 0 0 0 1.9538 3.0525 -2.7766 C 0 0 0 0 0 0 1.6185 1.5389 -2.7374 C 0 0 1 0 0 0 0.2222 1.3257 -2.0675 C 0 0 2 0 0 0 -0.7729 1.6120 -3.2025 C 0 0 0 0 0 0 -0.1122 1.0977 -4.4809 C 0 0 0 0 0 0 1.3999 0.9794 -4.1802 C 0 0 1 0 0 0 1.6035 -0.0928 -4.1496 H 0 0 0 0 0 0 2.3227 1.5382 -5.2693 C 0 0 0 0 0 0 2.0216 2.3347 -6.2975 C 0 0 0 0 0 0 3.2344 2.5384 -7.0835 C 0 0 0 0 0 0 3.3363 3.2240 -8.0964 O 0 0 0 0 0 0 4.2245 1.8377 -6.5008 O 0 0 0 0 0 0 3.7791 1.1690 -5.3322 C 0 0 0 0 0 0 0.0374 -0.0500 -1.7786 O 0 0 0 0 0 0 2.7677 0.7728 -2.0319 C 0 0 0 0 0 0 0.5084 6.8231 3.9270 O 0 0 0 0 0 0 -2.0972 3.6593 0.5060 H 0 0 0 0 0 0 -1.9438 5.1900 1.2978 H 0 0 0 0 0 0 -2.0081 5.1232 -0.4452 H 0 0 0 0 0 0 1.5944 5.9430 0.1209 H 0 0 0 0 0 0 0.1039 6.4818 -0.6072 H 0 0 0 0 0 0 0.7531 7.7774 1.4127 H 0 0 0 0 0 0 -0.7832 7.0079 1.6658 H 0 0 0 0 0 0 0.7872 4.1742 3.7489 H 0 0 0 0 0 0 -0.7593 4.6833 3.1406 H 0 0 0 0 0 0 -0.9699 2.3243 1.9487 H 0 0 0 0 0 0 0.5760 1.9412 2.6473 H 0 0 0 0 0 0 0.1294 0.5406 0.6756 H 0 0 0 0 0 0 1.5659 1.4956 0.4914 H 0 0 0 0 0 0 2.0392 4.8117 -1.6096 H 0 0 0 0 0 0 2.4633 3.3939 -0.6891 H 0 0 0 0 0 0 1.3263 3.5504 -3.5169 H 0 0 0 0 0 0 2.9788 3.2017 -3.1173 H 0 0 0 0 0 0 -0.9336 2.6836 -3.3111 H 0 0 0 0 0 0 -1.7564 1.1697 -3.0386 H 0 0 0 0 0 0 -0.3661 1.7490 -5.3139 H 0 0 0 0 0 0 -0.5070 0.1113 -4.7283 H 0 0 0 0 0 0 1.0730 2.7735 -6.5615 H 0 0 0 0 0 0 4.3272 1.5382 -4.4673 H 0 0 0 0 0 0 3.9118 0.0904 -5.4200 H 0 0 0 0 0 0 -0.8156 -0.1617 -1.3899 H 0 0 0 0 0 0 2.9659 1.1438 -1.0318 H 0 0 0 0 0 0 2.5555 -0.2930 -1.9448 H 0 0 0 0 0 0 3.7080 0.8608 -2.5679 H 0 0 0 0 0 0 0.9176 7.6744 3.8862 H 0 0 0 0 0 0 1 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 14 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 32 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 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 11 45 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 30 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 23 1 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC02115607 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_S_19_14_11_13 > 14_S_2_12_16_15 > 18_R_19_22_17_31 > 19_S_30_18_12_20 > 22_S_18_24_21_23 > 42.415 > 7.45738e-05 > 1 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_S_19_14_11_13 > 14_S_2_12_16_15 > 18_R_19_22_17_31 > 19_S_30_18_12_20 > 22_S_18_24_21_23 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_R_2_7_10_9 > 12_S_19_14_11_13 > 14_S_2_12_16_15 > 18_R_19_22_17_31 > 19_S_30_18_12_20 > 22_S_18_24_21_23 > ZINC02115607-250 $$$$ ZINC02123971 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.2011 -3.9642 -0.8156 C 0 0 0 0 0 0 -6.0460 -4.6931 -0.4308 O 0 0 0 0 0 0 -4.8597 -4.0084 -0.2632 C 0 0 0 0 0 0 -4.7323 -2.6074 -0.4322 C 0 0 0 0 0 0 -3.4890 -1.9721 -0.2447 C 0 0 0 0 0 0 -2.3509 -2.7267 0.1029 C 0 0 0 0 0 0 -2.4797 -4.1193 0.2861 C 0 0 0 0 0 0 -3.7256 -4.7690 0.1023 C 0 0 0 0 0 0 -3.9075 -6.1278 0.2603 O 0 0 0 0 0 0 -2.7851 -6.9277 0.5991 C 0 0 0 0 0 0 -0.9877 -2.0553 0.2883 C 0 0 1 0 0 0 -0.6666 -2.3366 1.2922 H 0 0 0 0 0 0 0.0591 -2.6332 -0.6490 C 0 0 0 0 0 0 1.1157 -1.9315 -1.1107 C 0 0 0 0 0 0 1.2479 -0.5286 -0.6753 C 0 0 0 0 0 0 0.2216 0.0927 -0.0275 C 0 0 0 0 0 0 -0.9718 -0.5832 0.2607 N 0 0 0 0 0 0 -2.2541 0.0824 0.5046 C 0 0 0 0 0 0 -3.3658 -0.4719 -0.3932 C 0 0 0 0 0 0 0.2973 1.5334 0.4845 C 0 0 0 0 0 0 1.7379 2.0292 0.6422 C 0 0 0 0 0 0 2.5567 1.7235 -0.6124 C 0 0 0 0 0 0 2.5126 0.2323 -0.9414 C 0 0 0 0 0 0 3.5265 -0.2668 -1.4363 O 0 0 0 0 0 0 2.0451 -2.5146 -1.9698 N 0 0 0 0 0 0 1.9612 -3.8910 -2.2538 O 0 0 0 0 0 0 -8.0414 -4.6511 -0.9153 H 0 0 0 0 0 0 -7.4713 -3.2204 -0.0649 H 0 0 0 0 0 0 -7.0605 -3.4738 -1.7797 H 0 0 0 0 0 0 -5.5810 -1.9990 -0.7020 H 0 0 0 0 0 0 -1.6002 -4.6761 0.5681 H 0 0 0 0 0 0 -2.0074 -6.8679 -0.1635 H 0 0 0 0 0 0 -2.3691 -6.6417 1.5660 H 0 0 0 0 0 0 -3.0962 -7.9698 0.6704 H 0 0 0 0 0 0 -0.0750 -3.6675 -0.9256 H 0 0 0 0 0 0 -2.5201 -0.0620 1.5526 H 0 0 0 0 0 0 -2.1932 1.1575 0.3446 H 0 0 0 0 0 0 -4.3138 0.0076 -0.1473 H 0 0 0 0 0 0 -3.1517 -0.2425 -1.4377 H 0 0 0 0 0 0 -0.2206 2.1748 -0.2302 H 0 0 0 0 0 0 -0.2195 1.6306 1.4404 H 0 0 0 0 0 0 1.7466 3.1002 0.8464 H 0 0 0 0 0 0 2.1996 1.5467 1.5055 H 0 0 0 0 0 0 3.5937 2.0297 -0.4739 H 0 0 0 0 0 0 2.1678 2.2771 -1.4668 H 0 0 0 0 0 0 2.9771 -2.1105 -2.0771 H 0 0 0 0 0 0 1.5855 -3.9568 -3.1213 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 23 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 18 19 1 0 0 0 18 36 1 0 0 0 18 37 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 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 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02123971 > 11_R_17_6_13_12 > 51.9192 > 0.000110698 > 1 > 11_R_17_6_13_12 > 11_R_17_6_13_12 > ZINC02123971-251 $$$$ ZINC02124026 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.9048 1.4795 3.8231 C 0 0 0 0 0 0 4.5494 2.0204 2.5451 C 0 0 0 0 0 0 5.3817 3.0954 2.5226 C 0 0 0 0 0 0 5.9657 3.4805 1.2133 C 0 0 0 0 0 0 6.0725 2.5431 0.2325 C 0 0 0 0 0 0 6.6698 2.8015 -1.1494 C 0 0 0 0 0 0 7.5680 4.0410 -1.1569 C 0 0 0 0 0 0 6.8558 5.2314 -0.5103 C 0 0 0 0 0 0 6.3466 4.8972 0.8937 C 0 0 0 0 0 0 6.2221 5.8426 1.6768 O 0 0 0 0 0 0 5.5172 1.2796 0.4115 N 0 0 0 0 0 0 4.3159 1.2120 1.2568 C 0 0 1 0 0 0 3.5438 1.7578 0.7122 H 0 0 0 0 0 0 3.7406 -0.1933 1.4483 C 0 0 0 0 0 0 2.3622 -0.3873 1.6693 C 0 0 0 0 0 0 1.8360 -1.6875 1.8731 C 0 0 0 0 0 0 2.7045 -2.8038 1.8428 C 0 0 0 0 0 0 4.0866 -2.6057 1.5983 C 0 0 0 0 0 0 4.5954 -1.3083 1.3962 C 0 0 0 0 0 0 6.0560 -1.0756 1.0820 C 0 0 0 0 0 0 6.2095 0.0424 0.0389 C 0 0 0 0 0 0 2.1366 -4.0441 2.0509 O 0 0 0 0 0 0 2.9798 -5.1855 2.0443 C 0 0 0 0 0 0 0.4999 -1.9404 2.1074 O 0 0 0 0 0 0 -0.4008 -0.8446 2.1492 C 0 0 0 0 0 0 5.6975 3.7097 3.7352 N 0 0 0 0 0 0 6.9075 4.4114 3.8435 O 0 0 0 0 0 0 4.0670 2.0956 4.7047 H 0 0 0 0 0 0 2.8259 1.4036 3.6951 H 0 0 0 0 0 0 4.2929 0.4850 4.0460 H 0 0 0 0 0 0 7.2338 1.9449 -1.5166 H 0 0 0 0 0 0 5.8435 2.9472 -1.8468 H 0 0 0 0 0 0 8.4905 3.8293 -0.6136 H 0 0 0 0 0 0 7.8600 4.2872 -2.1781 H 0 0 0 0 0 0 7.5280 6.0874 -0.4507 H 0 0 0 0 0 0 6.0031 5.5361 -1.1167 H 0 0 0 0 0 0 1.7256 0.4829 1.6892 H 0 0 0 0 0 0 4.7716 -3.4376 1.5540 H 0 0 0 0 0 0 6.5708 -0.8011 2.0037 H 0 0 0 0 0 0 6.5188 -1.9932 0.7175 H 0 0 0 0 0 0 7.2720 0.2360 -0.1100 H 0 0 0 0 0 0 5.8098 -0.2924 -0.9190 H 0 0 0 0 0 0 3.4645 -5.3172 1.0761 H 0 0 0 0 0 0 3.7384 -5.1257 2.8259 H 0 0 0 0 0 0 2.3799 -6.0751 2.2355 H 0 0 0 0 0 0 -0.4246 -0.3115 1.1979 H 0 0 0 0 0 0 -1.4071 -1.2153 2.3437 H 0 0 0 0 0 0 -0.1458 -0.1491 2.9499 H 0 0 0 0 0 0 5.3797 3.3377 4.6211 H 0 0 0 0 0 0 6.7642 5.2285 3.3651 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 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 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 8 36 1 0 0 0 9 10 2 0 0 0 11 21 1 0 0 0 11 12 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 37 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 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 41 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 25 1 0 0 0 25 46 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 27 50 1 0 0 0 M END > ZINC02124026 > 12_S_11_2_14_13 > 63.3623 > 0.000120476 > 1 > 12_S_11_2_14_13 > 12_S_11_2_14_13 > ZINC02124026-252 $$$$ ZINC02126033 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.6148 -0.8868 -0.4242 C 0 0 0 0 0 0 0.1791 -0.1647 0.8736 C 0 0 1 0 0 0 1.0711 -0.5918 2.0649 C 0 0 0 0 0 0 2.4669 0.0505 2.0598 C 0 0 0 0 0 0 2.3791 1.5962 2.0987 C 0 0 2 0 0 0 1.7811 1.8145 2.9838 H 0 0 0 0 0 0 1.5731 2.0986 0.8641 C 0 0 2 0 0 0 1.3185 3.1433 1.0348 H 0 0 0 0 0 0 0.2048 1.3806 0.6905 C 0 0 2 0 0 0 -0.1533 1.5972 -0.3174 H 0 0 0 0 0 0 -0.8788 1.9467 1.6221 C 0 0 0 0 0 0 -1.7888 0.7812 2.0035 C 0 0 0 0 0 0 -1.3243 -0.4300 1.1751 C 0 0 2 0 0 0 -1.8671 -0.3882 0.2289 H 0 0 0 0 0 0 -1.6805 -1.7774 1.8153 C 0 0 0 0 0 0 -2.3330 -2.0001 2.9587 C 0 0 0 0 0 0 -2.5094 -3.4407 3.1107 C 0 0 0 0 0 0 -3.0622 -4.0106 4.0468 O 0 0 0 0 0 0 -1.9660 -4.0360 2.0337 O 0 0 0 0 0 0 -1.3895 -3.0924 1.1460 C 0 0 0 0 0 0 2.4247 2.1026 -0.4239 C 0 0 0 0 0 0 3.7364 2.8754 -0.2481 C 0 0 0 0 0 0 4.5441 2.3217 0.9405 C 0 0 2 0 0 0 4.7314 1.2705 0.7157 H 0 0 0 0 0 0 3.7437 2.3681 2.2816 C 0 0 2 0 0 0 4.6450 1.7085 3.3703 C 0 0 0 0 0 0 6.0345 2.3612 3.5128 C 0 0 0 0 0 0 6.7946 2.3852 2.1759 C 0 0 2 0 0 0 7.7069 2.9736 2.2873 H 0 0 0 0 0 0 5.9422 2.9774 1.0388 C 0 0 0 0 0 0 7.1779 1.0712 1.8247 O 0 0 0 0 0 0 3.4385 3.8429 2.7107 C 0 0 0 0 0 0 2.7930 3.9161 3.9700 O 0 0 0 0 0 0 1.6731 -0.7605 -0.6328 H 0 0 0 0 0 0 0.4596 -1.9601 -0.3816 H 0 0 0 0 0 0 0.0653 -0.5204 -1.2916 H 0 0 0 0 0 0 0.5871 -0.3242 3.0050 H 0 0 0 0 0 0 1.1753 -1.6767 2.0897 H 0 0 0 0 0 0 2.9741 -0.3299 2.9441 H 0 0 0 0 0 0 3.0468 -0.2894 1.2028 H 0 0 0 0 0 0 -0.4458 2.3795 2.5249 H 0 0 0 0 0 0 -1.4366 2.7429 1.1275 H 0 0 0 0 0 0 -2.8420 1.0093 1.8356 H 0 0 0 0 0 0 -1.6624 0.6051 3.0718 H 0 0 0 0 0 0 -2.7141 -1.2827 3.6682 H 0 0 0 0 0 0 -1.8485 -3.1472 0.1586 H 0 0 0 0 0 0 -0.3188 -3.2747 1.0684 H 0 0 0 0 0 0 2.6743 1.0910 -0.7292 H 0 0 0 0 0 0 1.8564 2.5362 -1.2473 H 0 0 0 0 0 0 4.3234 2.7867 -1.1632 H 0 0 0 0 0 0 3.5360 3.9392 -0.1246 H 0 0 0 0 0 0 4.8326 0.6656 3.1228 H 0 0 0 0 0 0 4.1355 1.7021 4.3344 H 0 0 0 0 0 0 6.6142 1.8277 4.2666 H 0 0 0 0 0 0 5.9325 3.3752 3.8983 H 0 0 0 0 0 0 6.4732 2.8551 0.0936 H 0 0 0 0 0 0 5.8457 4.0535 1.1773 H 0 0 0 0 0 0 7.6940 0.7033 2.5260 H 0 0 0 0 0 0 4.3444 4.4417 2.7760 H 0 0 0 0 0 0 2.8158 4.3602 1.9842 H 0 0 0 0 0 0 2.6103 4.8218 4.1692 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 13 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 25 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 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 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 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 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 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 32 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC02126033 > 2_R_13_9_3_1 > 5_R_25_7_4_6 > 7_S_5_9_21_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 23_S_25_30_22_24 > 25_R_32_5_23_26 > 28_R_31_30_27_29 > 58.5313 > 9.4607e-05 > 1 > 2_R_13_9_3_1 > 5_R_25_7_4_6 > 7_S_5_9_21_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 23_S_25_30_22_24 > 25_R_32_5_23_26 > 28_R_31_30_27_29 > 2_R_13_9_3_1 > 5_R_25_7_4_6 > 7_S_5_9_21_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 23_S_25_30_22_24 > 25_R_32_5_23_26 > 28_R_31_30_27_29 > ZINC02126033-253 $$$$ ZINC02126034 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 2.5439 -3.6920 1.2317 C 0 0 0 0 0 0 2.6264 -2.1450 1.0931 C 0 0 1 0 0 0 2.2683 -1.4751 2.4621 C 0 0 0 0 0 0 3.4997 -1.0007 3.2845 C 0 0 0 0 0 0 4.7140 -1.9416 3.0943 C 0 0 1 0 0 0 4.3027 -2.9295 3.2816 H 0 0 0 0 0 0 5.1932 -1.9058 1.6100 C 0 0 2 0 0 0 5.8114 -1.0242 1.4579 H 0 0 0 0 0 0 4.0142 -1.6708 0.6302 C 0 0 1 0 0 0 3.9475 -0.5842 0.5876 H 0 0 0 0 0 0 4.1282 -2.0848 -0.8361 C 0 0 0 0 0 0 2.6920 -1.9328 -1.3712 C 0 0 0 0 0 0 1.7536 -1.7746 -0.1454 C 0 0 2 0 0 0 0.9359 -2.4920 -0.2392 H 0 0 0 0 0 0 1.0761 -0.4058 -0.1195 C 0 0 0 0 0 0 -0.2342 -0.1672 -0.1401 C 0 0 0 0 0 0 -0.4285 1.2798 -0.1217 C 0 0 0 0 0 0 -1.5053 1.8684 -0.1294 O 0 0 0 0 0 0 0.7891 1.8582 -0.0959 O 0 0 0 0 0 0 1.8309 0.8954 -0.0855 C 0 0 0 0 0 0 6.1247 -3.0945 1.3239 C 0 0 0 0 0 0 7.3083 -3.0927 2.3121 C 0 0 0 0 0 0 6.8201 -3.0667 3.7772 C 0 0 2 0 0 0 6.1960 -3.9577 3.8671 H 0 0 0 0 0 0 5.9017 -1.8409 4.1146 C 0 0 2 0 0 0 5.3575 -2.0505 5.5627 C 0 0 0 0 0 0 6.4215 -2.3766 6.6363 C 0 0 0 0 0 0 7.3820 -3.5032 6.2211 C 0 0 2 0 0 0 8.2104 -3.5483 6.9299 H 0 0 0 0 0 0 7.9459 -3.2989 4.8034 C 0 0 0 0 0 0 6.7023 -4.7425 6.2851 O 0 0 0 0 0 0 6.5934 -0.4414 3.9698 C 0 0 0 0 0 0 7.6112 -0.1511 4.9066 O 0 0 0 0 0 0 2.7660 -4.2035 0.2955 H 0 0 0 0 0 0 3.2195 -4.1100 1.9713 H 0 0 0 0 0 0 1.5394 -4.0016 1.5216 H 0 0 0 0 0 0 1.7006 -2.1841 3.0662 H 0 0 0 0 0 0 1.5968 -0.6262 2.3549 H 0 0 0 0 0 0 3.2050 -0.9327 4.3306 H 0 0 0 0 0 0 3.7720 0.0109 2.9832 H 0 0 0 0 0 0 4.4502 -3.1227 -0.9248 H 0 0 0 0 0 0 4.8434 -1.4706 -1.3843 H 0 0 0 0 0 0 2.4187 -2.8147 -1.9523 H 0 0 0 0 0 0 2.6185 -1.0839 -2.0519 H 0 0 0 0 0 0 -1.0418 -0.8824 -0.1708 H 0 0 0 0 0 0 2.4249 0.9922 0.8228 H 0 0 0 0 0 0 2.4756 1.0074 -0.9572 H 0 0 0 0 0 0 5.5742 -4.0324 1.4027 H 0 0 0 0 0 0 6.5099 -3.0442 0.3053 H 0 0 0 0 0 0 7.9115 -3.9854 2.1420 H 0 0 0 0 0 0 7.9662 -2.2459 2.1173 H 0 0 0 0 0 0 4.8026 -1.1712 5.8875 H 0 0 0 0 0 0 4.6418 -2.8733 5.5587 H 0 0 0 0 0 0 7.0027 -1.4858 6.8666 H 0 0 0 0 0 0 5.9273 -2.6296 7.5744 H 0 0 0 0 0 0 8.5326 -4.1740 4.5222 H 0 0 0 0 0 0 8.6438 -2.4630 4.7957 H 0 0 0 0 0 0 6.4006 -4.8771 7.1703 H 0 0 0 0 0 0 7.0513 -0.3163 2.9917 H 0 0 0 0 0 0 5.8466 0.3475 4.0596 H 0 0 0 0 0 0 7.9609 0.7072 4.7208 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 13 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 25 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 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 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 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 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 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 32 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC02126034 > 2_R_13_9_3_1 > 5_S_25_7_4_6 > 7_S_5_9_21_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 23_S_25_30_22_24 > 25_R_32_5_23_26 > 28_R_31_30_27_29 > 74.5006 > 0.000108354 > 1 > 2_R_13_9_3_1 > 5_S_25_7_4_6 > 7_S_5_9_21_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 23_S_25_30_22_24 > 25_R_32_5_23_26 > 28_R_31_30_27_29 > 2_R_13_9_3_1 > 5_S_25_7_4_6 > 7_S_5_9_21_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 23_S_25_30_22_24 > 25_R_32_5_23_26 > 28_R_31_30_27_29 > ZINC02126034-254 $$$$ ZINC02126036 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -4.2639 1.1852 -1.9915 C 0 0 0 0 0 0 -3.0890 1.9183 -1.2934 C 0 0 1 0 0 0 -2.1269 2.3410 -2.4340 C 0 0 0 0 0 0 -1.1454 3.4685 -2.0934 C 0 0 0 0 0 0 -1.8694 4.7123 -1.5375 C 0 0 1 0 0 0 -2.6034 4.9983 -2.2933 H 0 0 0 0 0 0 -2.6848 4.3214 -0.2681 C 0 0 2 0 0 0 -1.9831 4.0139 0.5002 H 0 0 0 0 0 0 -3.6595 3.1282 -0.5029 C 0 0 2 0 0 0 -4.5169 3.5264 -1.0486 H 0 0 0 0 0 0 -4.1387 2.5200 0.8359 C 0 0 0 0 0 0 -3.5149 1.1235 0.9689 C 0 0 0 0 0 0 -2.5282 0.9577 -0.2008 C 0 0 2 0 0 0 -2.5698 -0.0770 -0.5454 H 0 0 0 0 0 0 -1.0747 1.1779 0.2145 C 0 0 0 0 0 0 -0.6003 1.8575 1.2596 C 0 0 0 0 0 0 0.8551 1.7667 1.2330 C 0 0 0 0 0 0 1.6306 2.3200 2.0068 O 0 0 0 0 0 0 1.1998 0.9910 0.1863 O 0 0 0 0 0 0 0.0628 0.5348 -0.5303 C 0 0 0 0 0 0 -3.4635 5.5422 0.2779 C 0 0 0 0 0 0 -2.5806 6.7804 0.4689 C 0 0 0 0 0 0 -1.8630 7.1204 -0.8449 C 0 0 2 0 0 0 -2.6528 7.2097 -1.5932 H 0 0 0 0 0 0 -0.9281 5.9607 -1.3202 C 0 0 2 0 0 0 -0.3146 6.3850 -2.6905 C 0 0 0 0 0 0 0.3285 7.7881 -2.7217 C 0 0 0 0 0 0 -0.6070 8.8854 -2.1935 C 0 0 2 0 0 0 -0.0502 9.8189 -2.0970 H 0 0 0 0 0 0 -1.2097 8.5182 -0.8280 C 0 0 0 0 0 0 -1.6473 9.1039 -3.1275 O 0 0 0 0 0 0 0.2085 5.5850 -0.3024 C 0 0 0 0 0 0 1.0928 6.6262 0.0587 O 0 0 0 0 0 0 -5.0311 0.8561 -1.2911 H 0 0 0 0 0 0 -4.7646 1.8270 -2.7175 H 0 0 0 0 0 0 -3.9177 0.3017 -2.5289 H 0 0 0 0 0 0 -1.5935 1.4733 -2.8208 H 0 0 0 0 0 0 -2.7176 2.7026 -3.2774 H 0 0 0 0 0 0 -0.6058 3.7154 -3.0063 H 0 0 0 0 0 0 -0.3934 3.1200 -1.3941 H 0 0 0 0 0 0 -3.8627 3.1309 1.6949 H 0 0 0 0 0 0 -5.2268 2.4440 0.8491 H 0 0 0 0 0 0 -4.3039 0.3752 0.8835 H 0 0 0 0 0 0 -3.0632 0.9609 1.9479 H 0 0 0 0 0 0 -1.1521 2.4091 2.0049 H 0 0 0 0 0 0 0.1100 0.8527 -1.5704 H 0 0 0 0 0 0 -0.0107 -0.5522 -0.4900 H 0 0 0 0 0 0 -4.2703 5.7944 -0.4119 H 0 0 0 0 0 0 -3.9463 5.3082 1.2260 H 0 0 0 0 0 0 -3.2078 7.6184 0.7754 H 0 0 0 0 0 0 -1.8648 6.6289 1.2766 H 0 0 0 0 0 0 0.4371 5.6647 -3.0101 H 0 0 0 0 0 0 -1.0950 6.3647 -3.4520 H 0 0 0 0 0 0 1.2442 7.7879 -2.1325 H 0 0 0 0 0 0 0.6490 8.0224 -3.7370 H 0 0 0 0 0 0 -1.9501 9.2693 -0.5507 H 0 0 0 0 0 0 -0.4431 8.5734 -0.0573 H 0 0 0 0 0 0 -1.2650 9.3758 -3.9475 H 0 0 0 0 0 0 -0.1971 5.1922 0.6273 H 0 0 0 0 0 0 0.8342 4.7931 -0.7121 H 0 0 0 0 0 0 1.7171 6.2859 0.6831 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 13 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 25 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 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 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 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 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 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 32 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC02126036 > 2_R_13_9_3_1 > 5_S_25_7_4_6 > 7_S_5_9_21_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 23_S_25_30_22_24 > 25_R_32_5_23_26 > 28_R_31_30_27_29 > 61.7135 > 9.58001e-05 > 1 > 2_R_13_9_3_1 > 5_S_25_7_4_6 > 7_S_5_9_21_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 23_S_25_30_22_24 > 25_R_32_5_23_26 > 28_R_31_30_27_29 > 2_R_13_9_3_1 > 5_S_25_7_4_6 > 7_S_5_9_21_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 23_S_25_30_22_24 > 25_R_32_5_23_26 > 28_R_31_30_27_29 > ZINC02126036-255 $$$$ ZINC02140146 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.1312 5.4782 -0.8539 C 0 0 0 0 0 0 -1.6777 4.8213 0.4675 C 0 0 1 0 0 0 -2.5637 4.4481 0.9826 H 0 0 0 0 0 0 -0.6426 3.6732 0.3745 C 0 0 1 0 0 0 -0.5008 3.3529 1.4109 H 0 0 0 0 0 0 -0.9760 2.3453 -0.3569 C 0 0 2 0 0 0 -1.7418 1.8645 0.2537 H 0 0 0 0 0 0 0.1971 1.4488 -0.3366 N 0 0 0 0 0 0 1.4932 1.8515 -0.2917 C 0 0 0 0 0 0 2.4445 1.0843 -0.3897 O 0 0 0 0 0 0 1.7079 3.1536 -0.0542 N 0 0 0 0 0 0 0.7168 4.2332 -0.0613 C 0 0 2 0 0 0 0.6471 4.5874 -1.0894 H 0 0 0 0 0 0 1.0945 5.4097 0.7534 N 0 0 0 0 0 0 0.2045 6.1977 1.4205 C 0 0 0 0 0 0 0.5287 7.1583 2.1103 O 0 0 0 0 0 0 -1.0924 5.8640 1.3100 N 0 0 0 0 0 0 2.5243 5.7441 0.7711 C 0 0 0 0 0 0 -0.1012 0.0229 -0.5020 C 0 0 0 0 0 0 -1.5587 2.4910 -1.7625 C 0 0 0 0 0 0 -0.7379 2.8213 -2.8620 C 0 0 0 0 0 0 -1.2835 2.9526 -4.1610 C 0 0 0 0 0 0 -2.6694 2.7452 -4.3444 C 0 0 0 0 0 0 -3.5031 2.3892 -3.2615 C 0 0 0 0 0 0 -2.9346 2.2594 -1.9716 C 0 0 0 0 0 0 -4.8429 2.2008 -3.5321 O 0 0 0 0 0 0 -5.6872 1.7447 -2.4867 C 0 0 0 0 0 0 -3.2170 2.8633 -5.5954 O 0 0 0 0 0 0 -3.5219 4.2017 -5.9464 C 0 0 0 0 0 0 -0.5364 3.2804 -5.2738 O 0 0 0 0 0 0 0.8764 3.3383 -5.1469 C 0 0 0 0 0 0 -2.7771 4.8304 -1.4406 H 0 0 0 0 0 0 -2.7157 6.3783 -0.6594 H 0 0 0 0 0 0 -1.2921 5.7712 -1.4845 H 0 0 0 0 0 0 2.6789 3.4069 0.0394 H 0 0 0 0 0 0 -1.7182 6.4533 1.8376 H 0 0 0 0 0 0 3.0095 5.4837 -0.1697 H 0 0 0 0 0 0 2.6989 6.8114 0.9207 H 0 0 0 0 0 0 3.0233 5.2117 1.5812 H 0 0 0 0 0 0 0.3546 -0.3547 -1.4189 H 0 0 0 0 0 0 0.3042 -0.5500 0.3333 H 0 0 0 0 0 0 -1.1704 -0.1811 -0.5614 H 0 0 0 0 0 0 0.3160 2.9699 -2.6957 H 0 0 0 0 0 0 -3.5463 1.9937 -1.1240 H 0 0 0 0 0 0 -5.3468 0.7887 -2.0866 H 0 0 0 0 0 0 -5.7510 2.4751 -1.6792 H 0 0 0 0 0 0 -6.6940 1.5979 -2.8776 H 0 0 0 0 0 0 -3.9803 4.2239 -6.9348 H 0 0 0 0 0 0 -4.2264 4.6422 -5.2393 H 0 0 0 0 0 0 -2.6252 4.8218 -5.9787 H 0 0 0 0 0 0 1.2846 2.3941 -4.7831 H 0 0 0 0 0 0 1.3167 3.5317 -6.1249 H 0 0 0 0 0 0 1.1836 4.1466 -4.4821 H 0 0 0 0 0 0 1 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 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 19 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 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 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 27 45 1 0 0 0 27 46 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 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02140146 > 2_S_17_4_1_3 > 4_S_12_6_2_5 > 6_S_8_20_4_7 > 12_R_14_11_4_13 > 52.4973 > 0.000115862 > 1 > 2_S_17_4_1_3 > 4_S_12_6_2_5 > 6_S_8_20_4_7 > 12_R_14_11_4_13 > 2_S_17_4_1_3 > 4_S_12_6_2_5 > 6_S_8_20_4_7 > 12_R_14_11_4_13 > ZINC02140146-256 $$$$ ZINC02140149 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.3608 2.3415 4.3282 C 0 0 0 0 0 0 -2.0749 2.2867 3.4855 C 0 0 2 0 0 0 -1.2320 2.6142 4.0959 H 0 0 0 0 0 0 -2.1592 3.1530 2.2098 C 0 0 1 0 0 0 -3.0910 2.8866 1.7042 H 0 0 0 0 0 0 -2.1817 4.6941 2.3914 C 0 0 2 0 0 0 -3.1516 4.9338 2.8294 H 0 0 0 0 0 0 -2.1398 5.3602 1.0739 N 0 0 0 0 0 0 -1.5527 4.8518 -0.0399 C 0 0 0 0 0 0 -1.4631 5.4633 -1.0988 O 0 0 0 0 0 0 -1.1004 3.5929 0.0484 N 0 0 0 0 0 0 -1.0177 2.7694 1.2590 C 0 0 2 0 0 0 -0.0642 2.9998 1.7364 H 0 0 0 0 0 0 -1.0030 1.3131 1.0177 N 0 0 0 0 0 0 -1.2917 0.4055 1.9900 C 0 0 0 0 0 0 -1.1454 -0.8051 1.8621 O 0 0 0 0 0 0 -1.8075 0.8931 3.1293 N 0 0 0 0 0 0 -0.5083 0.8740 -0.2949 C 0 0 0 0 0 0 -2.6978 6.7150 1.0365 C 0 0 0 0 0 0 -1.1120 5.2175 3.3583 C 0 0 0 0 0 0 0.2001 5.5023 2.9195 C 0 0 0 0 0 0 1.1832 5.9761 3.8204 C 0 0 0 0 0 0 0.8351 6.1590 5.1776 C 0 0 0 0 0 0 -0.4751 5.8981 5.6344 C 0 0 0 0 0 0 -1.4427 5.4315 4.7128 C 0 0 0 0 0 0 -0.7299 6.1086 6.9740 O 0 0 0 0 0 0 -2.0542 5.9248 7.4497 C 0 0 0 0 0 0 1.7701 6.6225 6.0664 O 0 0 0 0 0 0 2.6173 5.6035 6.5679 C 0 0 0 0 0 0 2.4804 6.2681 3.4515 O 0 0 0 0 0 0 2.8137 6.2438 2.0716 C 0 0 0 0 0 0 -3.2613 1.7497 5.2389 H 0 0 0 0 0 0 -3.6061 3.3572 4.6329 H 0 0 0 0 0 0 -4.2172 1.9543 3.7743 H 0 0 0 0 0 0 -0.7106 3.2224 -0.8039 H 0 0 0 0 0 0 -2.0137 0.1852 3.8171 H 0 0 0 0 0 0 -0.2564 -0.1874 -0.3299 H 0 0 0 0 0 0 0.3973 1.4154 -0.5693 H 0 0 0 0 0 0 -1.2658 1.0482 -1.0594 H 0 0 0 0 0 0 -1.9449 7.4281 0.6962 H 0 0 0 0 0 0 -3.5381 6.7592 0.3424 H 0 0 0 0 0 0 -3.0468 7.0536 2.0123 H 0 0 0 0 0 0 0.4461 5.3515 1.8817 H 0 0 0 0 0 0 -2.4519 5.2336 5.0335 H 0 0 0 0 0 0 -2.7565 6.5861 6.9404 H 0 0 0 0 0 0 -2.3793 4.8901 7.3337 H 0 0 0 0 0 0 -2.0895 6.1635 8.5126 H 0 0 0 0 0 0 2.0410 4.8282 7.0750 H 0 0 0 0 0 0 3.2023 5.1403 5.7724 H 0 0 0 0 0 0 3.3130 6.0306 7.2898 H 0 0 0 0 0 0 2.1808 6.9198 1.4948 H 0 0 0 0 0 0 3.8454 6.5721 1.9461 H 0 0 0 0 0 0 2.7371 5.2362 1.6612 H 0 0 0 0 0 0 1 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 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 19 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 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 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 27 45 1 0 0 0 27 46 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 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02140149 > 2_R_17_4_1_3 > 4_S_12_6_2_5 > 6_S_8_20_4_7 > 12_R_14_11_4_13 > 47.7485 > 0.000121981 > 1 > 2_R_17_4_1_3 > 4_S_12_6_2_5 > 6_S_8_20_4_7 > 12_R_14_11_4_13 > 2_R_17_4_1_3 > 4_S_12_6_2_5 > 6_S_8_20_4_7 > 12_R_14_11_4_13 > ZINC02140149-257 $$$$ ZINC02140151 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.1514 4.2833 1.8591 C 0 0 0 0 0 0 0.2071 3.8573 2.4501 C 0 0 1 0 0 0 0.1475 2.7979 2.7052 H 0 0 0 0 0 0 1.4207 4.0669 1.5211 C 0 0 1 0 0 0 2.2641 3.5869 2.0252 H 0 0 0 0 0 0 1.3542 3.4431 0.1052 C 0 0 1 0 0 0 0.4256 3.7569 -0.3714 H 0 0 0 0 0 0 2.4239 3.9683 -0.7774 N 0 0 0 0 0 0 3.2912 4.9622 -0.4534 C 0 0 0 0 0 0 4.2807 5.2446 -1.1203 O 0 0 0 0 0 0 2.9880 5.6808 0.6362 N 0 0 0 0 0 0 1.7713 5.5535 1.4386 C 0 0 2 0 0 0 0.9795 6.0812 0.9045 H 0 0 0 0 0 0 1.8579 6.1595 2.7844 N 0 0 0 0 0 0 1.1969 5.6851 3.8774 C 0 0 0 0 0 0 1.2671 6.1965 4.9898 O 0 0 0 0 0 0 0.4431 4.5886 3.6941 N 0 0 0 0 0 0 2.6620 7.3841 2.8870 C 0 0 0 0 0 0 2.5429 3.3250 -2.0915 C 0 0 0 0 0 0 1.3627 1.9182 0.2089 C 0 0 0 0 0 0 0.1648 1.1936 0.0470 C 0 0 0 0 0 0 0.1540 -0.2174 0.1601 C 0 0 0 0 0 0 1.3650 -0.8919 0.4327 C 0 0 0 0 0 0 2.5764 -0.1819 0.5973 C 0 0 0 0 0 0 2.5624 1.2286 0.4835 C 0 0 0 0 0 0 3.7132 -0.9171 0.8643 O 0 0 0 0 0 0 4.9454 -0.2279 1.0130 C 0 0 0 0 0 0 1.3538 -2.2571 0.5561 O 0 0 0 0 0 0 1.7231 -2.9266 -0.6369 C 0 0 0 0 0 0 -0.9795 -0.9903 0.0125 O 0 0 0 0 0 0 -2.2173 -0.3394 -0.2284 C 0 0 0 0 0 0 -1.4149 3.6961 0.9806 H 0 0 0 0 0 0 -1.9530 4.1353 2.5839 H 0 0 0 0 0 0 -1.1640 5.3352 1.5730 H 0 0 0 0 0 0 3.6385 6.4165 0.8631 H 0 0 0 0 0 0 -0.0091 4.2527 4.5309 H 0 0 0 0 0 0 2.6333 7.9629 1.9637 H 0 0 0 0 0 0 2.3060 8.0490 3.6764 H 0 0 0 0 0 0 3.6992 7.1332 3.1106 H 0 0 0 0 0 0 2.7137 4.0623 -2.8781 H 0 0 0 0 0 0 3.3849 2.6319 -2.0959 H 0 0 0 0 0 0 1.6442 2.7704 -2.3623 H 0 0 0 0 0 0 -0.7410 1.7376 -0.1669 H 0 0 0 0 0 0 3.4663 1.8052 0.6048 H 0 0 0 0 0 0 5.2100 0.3171 0.1058 H 0 0 0 0 0 0 4.9164 0.4631 1.8564 H 0 0 0 0 0 0 5.7389 -0.9496 1.2064 H 0 0 0 0 0 0 2.7433 -2.6809 -0.9346 H 0 0 0 0 0 0 1.6696 -4.0039 -0.4819 H 0 0 0 0 0 0 1.0490 -2.6710 -1.4556 H 0 0 0 0 0 0 -3.0074 -1.0869 -0.2989 H 0 0 0 0 0 0 -2.4769 0.3383 0.5860 H 0 0 0 0 0 0 -2.2009 0.2121 -1.1693 H 0 0 0 0 0 0 1 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 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 19 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 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 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 27 45 1 0 0 0 27 46 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 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02140151 > 2_S_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_20_4_7 > 12_R_14_11_4_13 > 49.8413 > 8.44557e-05 > 1 > 2_S_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_20_4_7 > 12_R_14_11_4_13 > 2_S_17_4_1_3 > 4_S_12_6_2_5 > 6_R_8_20_4_7 > 12_R_14_11_4_13 > ZINC02140151-258 $$$$ ZINC02153035 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.2105 4.6746 3.1876 C 0 0 0 0 0 0 -1.3279 4.0209 2.3795 C 0 0 0 0 0 0 -2.4875 4.0906 2.7837 O 0 0 0 0 0 0 -0.9562 3.3314 1.0313 C 0 0 2 0 0 0 -2.1175 3.4795 0.0033 C 0 0 0 0 0 0 -2.9004 2.1484 -0.0010 C 0 0 0 0 0 0 -2.2230 1.2956 1.0749 C 0 0 2 0 0 0 -2.6474 1.6398 2.0187 H 0 0 0 0 0 0 -0.7613 1.7680 1.1049 C 0 0 2 0 0 0 -0.0819 1.1771 2.3866 C 0 0 0 0 0 0 -0.7555 -0.1101 2.9482 C 0 0 0 0 0 0 -1.3299 -1.0100 1.8223 C 0 0 2 0 0 0 -0.4736 -1.0674 1.1591 H 0 0 0 0 0 0 -2.4541 -0.2424 1.0537 C 0 0 1 0 0 0 -2.4293 -0.5955 0.0220 H 0 0 0 0 0 0 -3.8678 -0.5107 1.6164 C 0 0 0 0 0 0 -4.0975 -1.9229 2.0838 C 0 0 0 0 0 0 -3.1332 -2.8261 2.3140 C 0 0 0 0 0 0 -1.6382 -2.5335 2.1194 C 0 0 2 0 0 0 -0.8636 -3.0344 3.3718 C 0 0 0 0 0 0 -1.1846 -4.4799 3.7893 C 0 0 0 0 0 0 -2.6890 -4.6687 4.0193 C 0 0 2 0 0 0 -2.8733 -5.7267 4.2149 H 0 0 0 0 0 0 -3.4948 -4.2323 2.7841 C 0 0 0 0 0 0 -3.0694 -3.9009 5.1528 O 0 0 0 0 0 0 -4.0483 -4.3363 5.9570 C 0 0 0 0 0 0 -4.4309 -3.7425 6.9612 O 0 0 0 0 0 0 -1.1650 -3.3400 0.8822 C 0 0 0 0 0 0 0.0180 1.2995 -0.1690 C 0 0 0 0 0 0 0.2073 3.9593 0.5113 O 0 0 0 0 0 0 -0.0688 5.7054 2.8661 H 0 0 0 0 0 0 -0.4641 4.6711 4.2472 H 0 0 0 0 0 0 0.7268 4.1347 3.0543 H 0 0 0 0 0 0 -1.7344 3.6710 -0.9997 H 0 0 0 0 0 0 -2.7795 4.3160 0.2336 H 0 0 0 0 0 0 -2.8268 1.6691 -0.9777 H 0 0 0 0 0 0 -3.9589 2.2966 0.2158 H 0 0 0 0 0 0 0.9634 0.9609 2.1636 H 0 0 0 0 0 0 -0.0339 1.8911 3.2047 H 0 0 0 0 0 0 0.0027 -0.6196 3.5398 H 0 0 0 0 0 0 -1.5566 0.1510 3.6415 H 0 0 0 0 0 0 -4.6152 -0.2615 0.8626 H 0 0 0 0 0 0 -4.0818 0.1171 2.4820 H 0 0 0 0 0 0 -5.1299 -2.1876 2.2598 H 0 0 0 0 0 0 0.2112 -2.9330 3.2184 H 0 0 0 0 0 0 -1.1156 -2.4058 4.2268 H 0 0 0 0 0 0 -0.6410 -4.7283 4.7014 H 0 0 0 0 0 0 -0.8333 -5.1804 3.0324 H 0 0 0 0 0 0 -4.5627 -4.3003 2.9932 H 0 0 0 0 0 0 -3.3115 -4.9285 1.9666 H 0 0 0 0 0 0 -4.4556 -5.2816 5.5966 H 0 0 0 0 0 0 -0.0912 -3.2370 0.7216 H 0 0 0 0 0 0 -1.3639 -4.4069 0.9612 H 0 0 0 0 0 0 -1.6642 -2.9939 -0.0235 H 0 0 0 0 0 0 -0.0198 0.2323 -0.3575 H 0 0 0 0 0 0 1.0724 1.5686 -0.1010 H 0 0 0 0 0 0 -0.3555 1.7665 -1.0790 H 0 0 0 0 0 0 0.0012 4.8682 0.3566 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 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 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 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 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 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 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 2 0 0 0 17 44 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 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 24 1 0 0 0 22 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 51 1 0 0 0 28 52 1 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 29 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02153035 > 4_S_30_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_29 > 12_R_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > 67.0379 > 0.000110656 > 1 > 4_S_30_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_29 > 12_R_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > 4_S_30_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_29 > 12_R_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > ZINC02153035-259 $$$$ ZINC02153038 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.4791 6.3123 -0.6877 C 0 0 0 0 0 0 0.5413 4.9632 -1.3980 C 0 0 0 0 0 0 -0.2654 4.7326 -2.2965 O 0 0 0 0 0 0 1.7310 4.0112 -1.0710 C 0 0 2 0 0 0 1.8926 2.8566 -2.1059 C 0 0 0 0 0 0 2.0841 1.5531 -1.3227 C 0 0 0 0 0 0 1.4109 1.7793 0.0348 C 0 0 1 0 0 0 1.9351 1.1671 0.7708 H 0 0 0 0 0 0 1.6950 3.2803 0.3463 C 0 0 2 0 0 0 0.7253 3.8295 1.4367 C 0 0 0 0 0 0 -0.7294 3.3377 1.3710 C 0 0 0 0 0 0 -0.7848 1.7911 1.3843 C 0 0 2 0 0 0 -0.1755 1.4933 2.2394 H 0 0 0 0 0 0 -0.0681 1.2812 0.1123 C 0 0 1 0 0 0 0.0072 0.1973 0.1994 H 0 0 0 0 0 0 -0.9379 1.5158 -1.1420 C 0 0 0 0 0 0 -2.3842 1.1334 -0.9315 C 0 0 0 0 0 0 -2.9561 0.9372 0.2691 C 0 0 0 0 0 0 -2.1989 1.1209 1.5939 C 0 0 2 0 0 0 -3.0826 1.9529 2.5689 C 0 0 0 0 0 0 -4.5209 1.4310 2.7288 C 0 0 0 0 0 0 -5.2257 1.3430 1.3686 C 0 0 2 0 0 0 -6.2024 0.8802 1.5213 H 0 0 0 0 0 0 -4.4121 0.4947 0.3754 C 0 0 0 0 0 0 -5.3978 2.6616 0.8680 O 0 0 0 0 0 0 -6.4709 2.9595 0.1234 C 0 0 0 0 0 0 -6.7068 4.0756 -0.3304 O 0 0 0 0 0 0 -1.9628 -0.2781 2.2176 C 0 0 0 0 0 0 3.1033 3.3408 1.0156 C 0 0 0 0 0 0 2.9054 4.8025 -1.1985 O 0 0 0 0 0 0 1.3603 6.4732 -0.0674 H 0 0 0 0 0 0 0.4226 7.1153 -1.4215 H 0 0 0 0 0 0 -0.4074 6.3580 -0.0563 H 0 0 0 0 0 0 2.7292 3.0104 -2.7883 H 0 0 0 0 0 0 1.0193 2.7436 -2.7472 H 0 0 0 0 0 0 3.1513 1.3875 -1.1720 H 0 0 0 0 0 0 1.7113 0.6771 -1.8533 H 0 0 0 0 0 0 1.0874 3.5142 2.4163 H 0 0 0 0 0 0 0.7647 4.9149 1.4925 H 0 0 0 0 0 0 -1.2165 3.7550 2.2503 H 0 0 0 0 0 0 -1.2574 3.7457 0.5097 H 0 0 0 0 0 0 -0.9383 2.5549 -1.4441 H 0 0 0 0 0 0 -0.5604 0.9384 -1.9851 H 0 0 0 0 0 0 -2.9697 1.0149 -1.8316 H 0 0 0 0 0 0 -2.6032 2.0310 3.5451 H 0 0 0 0 0 0 -3.1894 2.9707 2.1956 H 0 0 0 0 0 0 -4.5248 0.4570 3.2165 H 0 0 0 0 0 0 -5.0812 2.0955 3.3874 H 0 0 0 0 0 0 -4.4268 -0.5466 0.6960 H 0 0 0 0 0 0 -4.8857 0.5093 -0.6065 H 0 0 0 0 0 0 -7.0988 2.0797 -0.0221 H 0 0 0 0 0 0 -1.4500 -0.2051 3.1771 H 0 0 0 0 0 0 -2.8861 -0.8259 2.3959 H 0 0 0 0 0 0 -1.3546 -0.9113 1.5728 H 0 0 0 0 0 0 3.8921 2.9827 0.3538 H 0 0 0 0 0 0 3.3635 4.3607 1.3020 H 0 0 0 0 0 0 3.1571 2.7359 1.9211 H 0 0 0 0 0 0 2.9201 5.1460 -2.0792 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 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 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 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 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 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 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 2 0 0 0 17 44 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 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 24 1 0 0 0 22 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 51 1 0 0 0 28 52 1 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 29 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02153038 > 4_S_30_2_9_5 > 7_R_9_14_6_8 > 9_S_4_7_10_29 > 12_R_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > 63.4892 > 0.00011183 > 1 > 4_S_30_2_9_5 > 7_R_9_14_6_8 > 9_S_4_7_10_29 > 12_R_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > 4_S_30_2_9_5 > 7_R_9_14_6_8 > 9_S_4_7_10_29 > 12_R_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > ZINC02153038-260 $$$$ ZINC02153040 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.4544 1.3339 6.0516 C 0 0 0 0 0 0 1.3501 0.5780 4.7309 C 0 0 0 0 0 0 2.3411 0.4726 4.0101 O 0 0 0 0 0 0 -0.0166 -0.0728 4.3664 C 0 0 2 0 0 0 0.1740 -1.3189 3.4532 C 0 0 0 0 0 0 -0.1149 -0.8720 2.0035 C 0 0 0 0 0 0 -0.3595 0.6376 2.0987 C 0 0 2 0 0 0 0.6292 1.1009 2.0914 H 0 0 0 0 0 0 -0.9596 0.8379 3.5008 C 0 0 2 0 0 0 -0.9494 2.3598 3.7888 C 0 0 0 0 0 0 -1.7383 3.1466 2.7193 C 0 0 0 0 0 0 -1.2738 2.8553 1.2591 C 0 0 1 0 0 0 -0.2521 3.2366 1.2023 H 0 0 0 0 0 0 -1.1443 1.3328 0.9651 C 0 0 1 0 0 0 -2.1380 0.8940 0.8916 H 0 0 0 0 0 0 -0.4385 1.1113 -0.3845 C 0 0 0 0 0 0 -0.9440 2.0372 -1.4672 C 0 0 0 0 0 0 -1.6875 3.1381 -1.2516 C 0 0 0 0 0 0 -2.0969 3.6151 0.1550 C 0 0 2 0 0 0 -1.7985 5.1366 0.2785 C 0 0 0 0 0 0 -2.3361 5.9883 -0.8841 C 0 0 0 0 0 0 -1.8219 5.4800 -2.2356 C 0 0 2 0 0 0 -2.3036 6.0614 -3.0240 H 0 0 0 0 0 0 -2.1587 3.9920 -2.4235 C 0 0 0 0 0 0 -0.4161 5.6791 -2.2856 O 0 0 0 0 0 0 0.1782 5.9567 -3.4537 C 0 0 0 0 0 0 1.3833 6.1514 -3.5849 O 0 0 0 0 0 0 -3.6171 3.3697 0.3268 C 0 0 0 0 0 0 -2.4276 0.3115 3.5968 C 0 0 0 0 0 0 -0.6591 -0.4677 5.5698 O 0 0 0 0 0 0 0.5005 1.7975 6.3018 H 0 0 0 0 0 0 1.7320 0.6515 6.8535 H 0 0 0 0 0 0 2.2109 2.1144 5.9782 H 0 0 0 0 0 0 -0.5199 -2.1153 3.7247 H 0 0 0 0 0 0 1.1727 -1.7512 3.5340 H 0 0 0 0 0 0 -0.9993 -1.3817 1.6197 H 0 0 0 0 0 0 0.7145 -1.1016 1.3337 H 0 0 0 0 0 0 0.0677 2.7517 3.7969 H 0 0 0 0 0 0 -1.3606 2.5569 4.7796 H 0 0 0 0 0 0 -1.6334 4.2086 2.9374 H 0 0 0 0 0 0 -2.7968 2.9312 2.8430 H 0 0 0 0 0 0 -0.5752 0.0799 -0.7107 H 0 0 0 0 0 0 0.6363 1.2733 -0.2919 H 0 0 0 0 0 0 -0.6624 1.7695 -2.4752 H 0 0 0 0 0 0 -0.7194 5.2907 0.3317 H 0 0 0 0 0 0 -2.2000 5.5322 1.2109 H 0 0 0 0 0 0 -2.0406 7.0288 -0.7462 H 0 0 0 0 0 0 -3.4260 5.9811 -0.8786 H 0 0 0 0 0 0 -1.7303 3.6265 -3.3571 H 0 0 0 0 0 0 -3.2367 3.8735 -2.5271 H 0 0 0 0 0 0 -0.5511 5.9820 -4.2641 H 0 0 0 0 0 0 -3.8524 2.3061 0.3511 H 0 0 0 0 0 0 -4.0044 3.8153 1.2421 H 0 0 0 0 0 0 -4.2022 3.8003 -0.4837 H 0 0 0 0 0 0 -3.1016 0.7586 2.8704 H 0 0 0 0 0 0 -2.4944 -0.7660 3.4530 H 0 0 0 0 0 0 -2.8503 0.5216 4.5796 H 0 0 0 0 0 0 -0.1113 -1.1114 5.9919 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 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 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 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 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 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 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 2 0 0 0 17 44 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 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 24 1 0 0 0 22 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 51 1 0 0 0 28 52 1 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 29 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02153040 > 4_S_30_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_29 > 12_S_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > 50.8052 > 0.000107729 > 1 > 4_S_30_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_29 > 12_S_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > 4_S_30_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_29 > 12_S_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > ZINC02153040-261 $$$$ ZINC02153043 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.6691 2.2732 -1.8529 C 0 0 0 0 0 0 -3.4619 1.3505 -1.7199 C 0 0 0 0 0 0 -3.4295 0.2950 -2.3500 O 0 0 0 0 0 0 -2.2840 1.8054 -0.8170 C 0 0 2 0 0 0 -0.9032 1.3025 -1.2944 C 0 0 0 0 0 0 -0.0359 1.1477 -0.0355 C 0 0 0 0 0 0 -0.9217 1.5397 1.1644 C 0 0 1 0 0 0 -0.7887 2.6149 1.3004 H 0 0 0 0 0 0 -2.3705 1.3151 0.6716 C 0 0 2 0 0 0 -2.6971 -0.2054 0.7624 C 0 0 0 0 0 0 -2.4307 -0.8110 2.1471 C 0 0 0 0 0 0 -0.9652 -0.6199 2.6100 C 0 0 1 0 0 0 -0.3380 -1.1338 1.8804 H 0 0 0 0 0 0 -0.5663 0.8738 2.5244 C 0 0 1 0 0 0 -1.1416 1.3977 3.2880 H 0 0 0 0 0 0 0.9217 1.0823 2.8670 C 0 0 0 0 0 0 1.3844 0.2430 4.0340 C 0 0 0 0 0 0 0.7022 -0.7906 4.5579 C 0 0 0 0 0 0 -0.6580 -1.2651 4.0142 C 0 0 2 0 0 0 -0.6197 -2.8105 3.8404 C 0 0 0 0 0 0 -0.1033 -3.5779 5.0694 C 0 0 0 0 0 0 1.2831 -3.0825 5.4965 C 0 0 2 0 0 0 1.5593 -3.5958 6.4194 H 0 0 0 0 0 0 1.2693 -1.5652 5.7428 C 0 0 0 0 0 0 2.2121 -3.4076 4.4717 O 0 0 0 0 0 0 3.4790 -3.7063 4.7884 C 0 0 0 0 0 0 4.3428 -4.0035 3.9680 O 0 0 0 0 0 0 -1.7449 -0.8882 5.0531 C 0 0 0 0 0 0 -3.3987 2.1177 1.5107 C 0 0 0 0 0 0 -2.2080 3.2262 -0.8355 O 0 0 0 0 0 0 -4.5457 2.9273 -2.7148 H 0 0 0 0 0 0 -5.5760 1.6849 -1.9878 H 0 0 0 0 0 0 -4.7853 2.8895 -0.9621 H 0 0 0 0 0 0 -0.4400 1.9741 -2.0178 H 0 0 0 0 0 0 -0.9771 0.3316 -1.7871 H 0 0 0 0 0 0 0.3052 0.1155 0.0436 H 0 0 0 0 0 0 0.8527 1.7774 -0.0871 H 0 0 0 0 0 0 -3.7399 -0.3840 0.4974 H 0 0 0 0 0 0 -2.1131 -0.7676 0.0330 H 0 0 0 0 0 0 -3.1253 -0.3654 2.8559 H 0 0 0 0 0 0 -2.6794 -1.8709 2.1108 H 0 0 0 0 0 0 1.5664 0.8194 2.0292 H 0 0 0 0 0 0 1.1064 2.1339 3.0881 H 0 0 0 0 0 0 2.3471 0.5116 4.4440 H 0 0 0 0 0 0 0.0258 -3.0643 2.9978 H 0 0 0 0 0 0 -1.6062 -3.1929 3.5808 H 0 0 0 0 0 0 -0.0598 -4.6444 4.8465 H 0 0 0 0 0 0 -0.8039 -3.4713 5.8974 H 0 0 0 0 0 0 2.2748 -1.2162 5.9792 H 0 0 0 0 0 0 0.6670 -1.3448 6.6233 H 0 0 0 0 0 0 3.6347 -3.6455 5.8661 H 0 0 0 0 0 0 -2.7129 -1.3257 4.8113 H 0 0 0 0 0 0 -1.5048 -1.2375 6.0556 H 0 0 0 0 0 0 -1.8756 0.1916 5.1208 H 0 0 0 0 0 0 -4.4155 1.9595 1.1536 H 0 0 0 0 0 0 -3.3786 1.8366 2.5621 H 0 0 0 0 0 0 -3.2034 3.1897 1.4805 H 0 0 0 0 0 0 -2.0145 3.4940 -1.7204 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 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 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 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 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 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 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 2 0 0 0 17 44 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 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 24 1 0 0 0 22 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 51 1 0 0 0 28 52 1 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 29 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02153043 > 4_S_30_2_9_5 > 7_R_9_14_6_8 > 9_S_4_7_10_29 > 12_S_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > 48.5717 > 7.92076e-05 > 1 > 4_S_30_2_9_5 > 7_R_9_14_6_8 > 9_S_4_7_10_29 > 12_S_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > 4_S_30_2_9_5 > 7_R_9_14_6_8 > 9_S_4_7_10_29 > 12_S_19_14_11_13 > 14_R_7_12_16_15 > 19_R_18_12_20_28 > 22_R_25_24_21_23 > ZINC02153043-262 $$$$ ZINC02158594 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.9937 4.0722 -2.2181 C 0 0 0 0 0 0 2.1654 4.5425 -1.0035 C 0 0 1 0 0 0 2.2984 5.6261 -0.9694 H 0 0 0 0 0 0 0.6555 4.2963 -1.1869 C 0 0 0 0 0 0 0.1238 3.9044 0.2011 C 0 0 1 0 0 0 0.0267 4.8330 0.7663 H 0 0 0 0 0 0 -1.2717 3.2199 0.2503 C 0 0 1 0 0 0 -1.6399 3.3819 1.2634 H 0 0 0 0 0 0 -2.2751 3.8969 -0.7063 C 0 0 0 0 0 0 -3.6592 3.2477 -0.6574 C 0 0 0 0 0 0 -3.5558 1.7430 -0.9554 C 0 0 2 0 0 0 -3.0926 1.6596 -1.9413 H 0 0 0 0 0 0 -4.9552 1.1068 -1.0858 C 0 0 0 0 0 0 -4.8624 -0.3796 -1.4137 C 0 0 0 0 0 0 -5.5609 -0.8938 -2.2826 O 0 0 0 0 0 0 -3.8822 -1.2027 -0.5860 C 0 0 0 0 0 0 -2.5261 -0.4866 -0.4198 C 0 0 0 0 0 0 -2.6239 0.9965 0.0493 C 0 0 1 0 0 0 -1.2433 1.6940 0.0821 C 0 0 0 0 0 0 -0.0704 1.0307 0.0099 C 0 0 0 0 0 0 1.2969 1.6744 0.1211 C 0 0 0 0 0 0 1.2841 3.0821 0.7952 C 0 0 1 0 0 0 2.5500 3.9280 0.3868 C 0 0 2 0 0 0 2.8952 5.0675 1.3995 C 0 0 0 0 0 0 2.1637 6.0532 1.5238 O 0 0 0 0 0 0 4.1780 4.9207 2.2383 C 0 0 0 0 0 0 4.3059 5.9320 3.2330 O 0 0 0 0 0 0 3.6650 3.0528 0.2623 O 0 0 0 0 0 0 1.1210 2.8794 2.3236 C 0 0 0 0 0 0 -3.1960 1.0096 1.4897 C 0 0 0 0 0 0 2.6643 4.5775 -3.1264 H 0 0 0 0 0 0 4.0510 4.3053 -2.0859 H 0 0 0 0 0 0 2.9041 3.0006 -2.3918 H 0 0 0 0 0 0 0.4817 3.4865 -1.8965 H 0 0 0 0 0 0 0.1525 5.1805 -1.5806 H 0 0 0 0 0 0 -2.3584 4.9580 -0.4676 H 0 0 0 0 0 0 -1.9128 3.8411 -1.7330 H 0 0 0 0 0 0 -4.1274 3.4251 0.3108 H 0 0 0 0 0 0 -4.3035 3.7287 -1.3947 H 0 0 0 0 0 0 -5.5247 1.2267 -0.1650 H 0 0 0 0 0 0 -5.5224 1.6008 -1.8748 H 0 0 0 0 0 0 -4.3355 -1.3967 0.3854 H 0 0 0 0 0 0 -3.7406 -2.1719 -1.0644 H 0 0 0 0 0 0 -1.9323 -1.0695 0.2848 H 0 0 0 0 0 0 -2.0014 -0.5332 -1.3758 H 0 0 0 0 0 0 -0.0399 -0.0391 -0.1183 H 0 0 0 0 0 0 1.9465 1.0004 0.6813 H 0 0 0 0 0 0 1.6943 1.7074 -0.8919 H 0 0 0 0 0 0 4.1750 3.9393 2.7127 H 0 0 0 0 0 0 5.0357 4.9561 1.5664 H 0 0 0 0 0 0 5.1191 5.8062 3.6948 H 0 0 0 0 0 0 3.4283 2.3981 -0.3758 H 0 0 0 0 0 0 2.0100 2.4206 2.7571 H 0 0 0 0 0 0 0.9393 3.8172 2.8499 H 0 0 0 0 0 0 0.2771 2.2296 2.5553 H 0 0 0 0 0 0 -4.1744 0.5372 1.5596 H 0 0 0 0 0 0 -2.5347 0.4756 2.1730 H 0 0 0 0 0 0 -3.3095 2.0159 1.8893 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 19 1 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 10 39 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 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 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 30 1 0 0 0 19 20 2 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 21 48 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 28 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 26 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 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 58 1 0 0 0 M END > ZINC02158594 > 2_S_23_4_1_3 > 5_S_22_7_4_6 > 7_R_19_5_9_8 > 11_R_18_13_10_12 > 18_R_19_11_17_30 > 22_R_23_5_21_29 > 23_S_28_24_22_2 > 72.5592 > 0.000106525 > 1 > 2_S_23_4_1_3 > 5_S_22_7_4_6 > 7_R_19_5_9_8 > 11_R_18_13_10_12 > 18_R_19_11_17_30 > 22_R_23_5_21_29 > 23_S_28_24_22_2 > 2_S_23_4_1_3 > 5_S_22_7_4_6 > 7_R_19_5_9_8 > 11_R_18_13_10_12 > 18_R_19_11_17_30 > 22_R_23_5_21_29 > 23_S_28_24_22_2 > ZINC02158594-263 $$$$ ZINC02174611 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.3892 2.3668 1.4791 C 0 0 0 0 0 0 -2.9732 2.9007 1.8121 C 0 0 0 0 0 0 -2.7663 2.6181 3.3231 C 0 0 0 0 0 0 -2.9408 4.4399 1.6516 C 0 0 0 0 0 0 -1.9475 2.2684 0.9093 N 0 0 0 0 0 0 -1.9914 2.3652 -0.4410 C 0 0 0 0 0 0 -2.8286 2.9655 -1.1127 O 0 0 0 0 0 0 -0.8240 1.6583 -1.1207 C 0 0 1 0 0 0 -1.2297 0.8335 -1.7081 H 0 0 0 0 0 0 0.0872 2.5588 -2.0205 C 0 0 1 0 0 0 1.2679 1.6659 -2.4018 C 0 0 0 0 0 0 1.9713 1.1913 -1.3585 C 0 0 0 0 0 0 1.4569 1.6347 0.0111 C 0 0 2 0 0 0 -0.0185 1.1149 0.0753 C 0 0 1 0 0 0 -0.0289 0.0241 0.0714 H 0 0 0 0 0 0 -0.8357 1.5839 1.2760 C 0 0 0 0 0 0 -0.4359 1.3455 2.4136 O 0 0 0 0 0 0 1.4485 3.2045 0.0368 C 0 0 2 0 0 0 1.0552 3.5860 0.9798 H 0 0 0 0 0 0 0.6424 3.7492 -1.1603 C 0 0 1 0 0 0 -0.1609 4.4057 -0.8238 H 0 0 0 0 0 0 1.6645 4.6280 -1.8821 C 0 0 0 0 0 0 1.3445 5.2000 -2.9226 O 0 0 0 0 0 0 2.8629 4.6603 -1.2505 N 0 0 0 0 0 0 2.8185 3.8476 -0.1692 C 0 0 0 0 0 0 3.7418 3.5979 0.6049 O 0 0 0 0 0 0 4.0990 5.4139 -1.6644 C 0 0 0 0 0 0 5.2303 4.4202 -2.0229 C 0 0 0 0 0 0 3.9149 6.3255 -2.9057 C 0 0 0 0 0 0 4.5658 6.3523 -0.5234 C 0 0 0 0 0 0 -4.4303 1.2790 1.5454 H 0 0 0 0 0 0 -5.1349 2.7599 2.1713 H 0 0 0 0 0 0 -4.7275 2.6490 0.4823 H 0 0 0 0 0 0 -1.8270 3.0307 3.6942 H 0 0 0 0 0 0 -3.5555 3.0694 3.9258 H 0 0 0 0 0 0 -2.7775 1.5499 3.5449 H 0 0 0 0 0 0 -3.2191 4.7647 0.6489 H 0 0 0 0 0 0 -3.6394 4.9240 2.3353 H 0 0 0 0 0 0 -1.9496 4.8416 1.8650 H 0 0 0 0 0 0 -0.4409 2.9119 -2.9083 H 0 0 0 0 0 0 1.4981 1.4546 -3.4376 H 0 0 0 0 0 0 2.8382 0.5505 -1.4500 H 0 0 0 0 0 0 2.0692 1.2194 0.8139 H 0 0 0 0 0 0 4.9203 3.7330 -2.8110 H 0 0 0 0 0 0 6.1187 4.9426 -2.3801 H 0 0 0 0 0 0 5.5495 3.8204 -1.1705 H 0 0 0 0 0 0 3.1386 7.0763 -2.7505 H 0 0 0 0 0 0 4.8307 6.8691 -3.1417 H 0 0 0 0 0 0 3.6598 5.7552 -3.8000 H 0 0 0 0 0 0 4.8862 5.8123 0.3673 H 0 0 0 0 0 0 5.4190 6.9581 -0.8312 H 0 0 0 0 0 0 3.7737 7.0399 -0.2244 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 5 1 0 0 0 3 34 1 0 0 0 3 35 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 16 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 14 1 0 0 0 8 10 1 0 0 0 10 20 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 13 18 1 0 0 0 13 43 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 25 1 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 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 44 1 0 0 0 28 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 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02174611 > 8_S_6_14_10_9 > 14_R_16_8_13_15 > 18_R_25_20_13_19 > 20_S_22_18_10_21 > 90.4814 > 7.11391e-05 > 1 > 8_S_6_14_10_9 > 10_ANR_8_11_20_40 > 13_ANS_12_14_18_43 > 14_R_16_8_13_15 > 18_R_25_20_13_19 > 20_S_22_18_10_21 > 8_S_6_14_10_9 > 10_ANR_8_11_20_40 > 13_ANS_12_14_18_43 > 14_R_16_8_13_15 > 18_R_25_20_13_19 > 20_S_22_18_10_21 > ZINC02174611-264 $$$$ ZINC02231243 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.8196 0.4290 1.0385 C 0 0 0 0 0 0 0.0997 0.8554 -0.1157 C 0 0 2 0 0 0 0.6111 -0.0369 -0.4806 H 0 0 0 0 0 0 1.1666 1.8694 0.3670 C 0 0 0 0 0 0 1.8772 2.6419 -0.7542 C 0 0 0 0 0 0 2.8030 3.4048 -0.4811 O 0 0 0 0 0 0 1.4024 2.4114 -2.2065 C 0 0 2 0 0 0 1.8307 1.4532 -2.5018 H 0 0 0 0 0 0 1.9466 3.4892 -3.2003 C 0 0 2 0 0 0 2.1228 4.4272 -2.6714 H 0 0 0 0 0 0 0.9706 3.8206 -4.2273 N 0 0 0 0 0 0 -0.3150 3.4919 -4.2778 C 0 0 0 0 0 0 -0.9657 4.0003 -5.3085 N 0 0 0 0 0 0 0.0520 4.7091 -5.8881 C 0 0 0 0 0 0 1.2297 4.6523 -5.2654 N 0 0 0 0 0 0 -0.8498 2.6891 -3.2891 N 0 0 0 0 0 0 -0.1192 2.1620 -2.2319 C 0 0 0 0 0 0 -0.6971 1.4048 -1.2846 C 0 0 0 0 0 0 3.2656 3.0271 -3.8225 C 0 0 0 0 0 0 3.2810 2.0467 -4.8377 C 0 0 0 0 0 0 4.5036 1.6080 -5.3995 C 0 0 0 0 0 0 5.7139 2.1534 -4.9162 C 0 0 0 0 0 0 5.7182 3.1322 -3.8956 C 0 0 0 0 0 0 4.4826 3.5623 -3.3551 C 0 0 0 0 0 0 6.9439 3.6114 -3.4796 O 0 0 0 0 0 0 6.9713 4.5920 -2.4535 C 0 0 0 0 0 0 6.8989 1.7321 -5.4621 O 0 0 0 0 0 0 7.5324 0.7185 -4.7013 C 0 0 0 0 0 0 4.5907 0.6547 -6.3934 O 0 0 0 0 0 0 3.3908 0.2137 -7.0097 C 0 0 0 0 0 0 -1.3849 1.2743 1.4329 H 0 0 0 0 0 0 -1.5351 -0.3286 0.7163 H 0 0 0 0 0 0 -0.2441 0.0032 1.8613 H 0 0 0 0 0 0 0.6960 2.6156 1.0072 H 0 0 0 0 0 0 1.9165 1.3671 0.9782 H 0 0 0 0 0 0 -0.0827 5.2933 -6.7872 H 0 0 0 0 0 0 -1.8404 2.5118 -3.3661 H 0 0 0 0 0 0 -1.7560 1.1852 -1.3130 H 0 0 0 0 0 0 2.3389 1.6446 -5.1754 H 0 0 0 0 0 0 4.4450 4.3003 -2.5683 H 0 0 0 0 0 0 6.4493 5.5006 -2.7565 H 0 0 0 0 0 0 6.5344 4.2138 -1.5282 H 0 0 0 0 0 0 8.0059 4.8620 -2.2426 H 0 0 0 0 0 0 7.7952 1.0716 -3.7034 H 0 0 0 0 0 0 6.8906 -0.1583 -4.6041 H 0 0 0 0 0 0 8.4506 0.4089 -5.1998 H 0 0 0 0 0 0 3.6357 -0.4669 -7.8249 H 0 0 0 0 0 0 2.7587 -0.3292 -6.3061 H 0 0 0 0 0 0 2.8292 1.0475 -7.4338 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 18 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 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 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 15 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 14 15 2 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 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 > ZINC02231243 > 2_R_18_4_1_3 > 7_R_5_17_9_8 > 9_S_11_19_7_10 > 35.8485 > 7.37343e-05 > 1 > 2_R_18_4_1_3 > 7_R_5_17_9_8 > 9_S_11_19_7_10 > 2_R_18_4_1_3 > 7_R_5_17_9_8 > 9_S_11_19_7_10 > ZINC02231243-265 $$$$ ZINC02231245 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.8624 0.9742 -3.1536 C 0 0 0 0 0 0 1.2262 2.2680 -2.4067 C 0 0 1 0 0 0 1.8879 2.8490 -3.0504 H 0 0 0 0 0 0 -0.0046 3.1591 -2.1026 C 0 0 0 0 0 0 -0.7432 2.8359 -0.7954 C 0 0 0 0 0 0 -1.7915 3.4201 -0.5240 O 0 0 0 0 0 0 -0.1349 1.7642 0.1367 C 0 0 2 0 0 0 -0.4122 0.8073 -0.3053 H 0 0 0 0 0 0 -0.7428 1.7989 1.5767 C 0 0 2 0 0 0 -1.0762 2.8103 1.8146 H 0 0 0 0 0 0 0.2518 1.4860 2.5915 N 0 0 0 0 0 0 1.5688 1.3895 2.4516 C 0 0 0 0 0 0 2.2189 1.1553 3.5772 N 0 0 0 0 0 0 1.1621 1.1405 4.4472 C 0 0 0 0 0 0 -0.0386 1.3565 3.9089 N 0 0 0 0 0 0 2.1321 1.5455 1.2002 N 0 0 0 0 0 0 1.4046 1.7840 0.0412 C 0 0 0 0 0 0 2.0109 1.9631 -1.1448 C 0 0 0 0 0 0 -1.9425 0.8546 1.6748 C 0 0 0 0 0 0 -1.7571 -0.5426 1.7497 C 0 0 0 0 0 0 -2.8684 -1.4158 1.8222 C 0 0 0 0 0 0 -4.1709 -0.8693 1.8008 C 0 0 0 0 0 0 -4.3762 0.5274 1.7203 C 0 0 0 0 0 0 -3.2493 1.3820 1.6578 C 0 0 0 0 0 0 -5.6806 0.9783 1.7024 O 0 0 0 0 0 0 -5.9093 2.3765 1.6128 C 0 0 0 0 0 0 -5.2485 -1.7138 1.8746 O 0 0 0 0 0 0 -5.8025 -2.0204 0.6071 C 0 0 0 0 0 0 -2.7588 -2.7893 1.8972 O 0 0 0 0 0 0 -1.4693 -3.3525 2.0816 C 0 0 0 0 0 0 0.2035 0.3359 -2.5644 H 0 0 0 0 0 0 0.3544 1.1935 -4.0935 H 0 0 0 0 0 0 1.7544 0.3944 -3.3939 H 0 0 0 0 0 0 0.3217 4.1959 -2.0200 H 0 0 0 0 0 0 -0.7144 3.1298 -2.9294 H 0 0 0 0 0 0 1.2830 0.9788 5.5087 H 0 0 0 0 0 0 3.1400 1.5013 1.1724 H 0 0 0 0 0 0 3.0885 1.9345 -1.2347 H 0 0 0 0 0 0 -0.7488 -0.9255 1.7534 H 0 0 0 0 0 0 -3.3649 2.4527 1.5856 H 0 0 0 0 0 0 -5.4871 2.9050 2.4686 H 0 0 0 0 0 0 -5.4970 2.7901 0.6914 H 0 0 0 0 0 0 -6.9827 2.5649 1.6068 H 0 0 0 0 0 0 -5.0632 -2.4942 -0.0402 H 0 0 0 0 0 0 -6.6340 -2.7137 0.7309 H 0 0 0 0 0 0 -6.1819 -1.1273 0.1090 H 0 0 0 0 0 0 -1.5634 -4.4313 2.2048 H 0 0 0 0 0 0 -0.8302 -3.1745 1.2160 H 0 0 0 0 0 0 -0.9856 -2.9594 2.9771 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 18 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 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 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 15 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 14 15 2 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 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 > ZINC02231245 > 2_S_18_4_1_3 > 7_R_5_17_9_8 > 9_S_11_19_7_10 > 35.1536 > 0.000113119 > 1 > 2_S_18_4_1_3 > 7_R_5_17_9_8 > 9_S_11_19_7_10 > 2_S_18_4_1_3 > 7_R_5_17_9_8 > 9_S_11_19_7_10 > ZINC02231245-266 $$$$ ZINC02231247 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.6329 -0.5331 -1.9449 C 0 0 0 0 0 0 2.3477 -0.1539 -0.6374 C 0 0 2 0 0 0 3.3757 -0.5127 -0.7044 H 0 0 0 0 0 0 1.7178 -0.8195 0.6126 C 0 0 0 0 0 0 0.5577 -0.0452 1.2557 C 0 0 0 0 0 0 -0.0601 -0.5388 2.1984 O 0 0 0 0 0 0 0.2033 1.3427 0.6769 C 0 0 1 0 0 0 -0.3638 1.1395 -0.2314 H 0 0 0 0 0 0 -0.7244 2.1751 1.6207 C 0 0 1 0 0 0 -0.5609 1.8799 2.6583 H 0 0 0 0 0 0 -0.4032 3.5938 1.5827 N 0 0 0 0 0 0 0.6499 4.1851 1.0305 C 0 0 0 0 0 0 0.6988 5.4918 1.2172 N 0 0 0 0 0 0 -0.4314 5.6525 1.9726 C 0 0 0 0 0 0 -1.1177 4.5405 2.2385 N 0 0 0 0 0 0 1.5753 3.4227 0.3448 N 0 0 0 0 0 0 1.4772 2.0484 0.1687 C 0 0 0 0 0 0 2.4267 1.3529 -0.4802 C 0 0 0 0 0 0 -2.1946 1.9343 1.2727 C 0 0 0 0 0 0 -2.7779 2.5413 0.1397 C 0 0 0 0 0 0 -4.1335 2.3033 -0.1900 C 0 0 0 0 0 0 -4.8939 1.4363 0.6260 C 0 0 0 0 0 0 -4.3215 0.8051 1.7544 C 0 0 0 0 0 0 -2.9672 1.0679 2.0715 C 0 0 0 0 0 0 -5.1284 -0.0405 2.4883 O 0 0 0 0 0 0 -4.5413 -0.7766 3.5508 C 0 0 0 0 0 0 -6.2024 1.1914 0.2982 O 0 0 0 0 0 0 -7.1162 1.9917 1.0277 C 0 0 0 0 0 0 -4.7711 2.8741 -1.2728 O 0 0 0 0 0 0 -4.0422 3.7818 -2.0843 C 0 0 0 0 0 0 0.5949 -0.1994 -1.9526 H 0 0 0 0 0 0 2.1286 -0.0875 -2.8082 H 0 0 0 0 0 0 1.6322 -1.6137 -2.0925 H 0 0 0 0 0 0 2.4825 -0.9181 1.3832 H 0 0 0 0 0 0 1.3863 -1.8323 0.3834 H 0 0 0 0 0 0 -0.7502 6.6148 2.3469 H 0 0 0 0 0 0 2.3704 3.9296 -0.0152 H 0 0 0 0 0 0 3.3046 1.8407 -0.8821 H 0 0 0 0 0 0 -2.1661 3.1943 -0.4624 H 0 0 0 0 0 0 -2.4938 0.6026 2.9227 H 0 0 0 0 0 0 -3.7185 -1.4005 3.1984 H 0 0 0 0 0 0 -4.1827 -0.1165 4.3416 H 0 0 0 0 0 0 -5.2909 -1.4362 3.9876 H 0 0 0 0 0 0 -8.1329 1.7736 0.7017 H 0 0 0 0 0 0 -7.0573 1.7923 2.0985 H 0 0 0 0 0 0 -6.9295 3.0533 0.8593 H 0 0 0 0 0 0 -4.6912 4.1553 -2.8762 H 0 0 0 0 0 0 -3.6958 4.6416 -1.5091 H 0 0 0 0 0 0 -3.1896 3.2950 -2.5593 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 18 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 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 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 15 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 14 15 2 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 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 > ZINC02231247 > 2_R_18_4_1_3 > 7_S_5_17_9_8 > 9_R_11_19_7_10 > 34.9666 > 0.000131795 > 1 > 2_R_18_4_1_3 > 7_S_5_17_9_8 > 9_R_11_19_7_10 > 2_R_18_4_1_3 > 7_S_5_17_9_8 > 9_R_11_19_7_10 > ZINC02231247-267 $$$$ ZINC02231249 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.6873 -1.0383 4.1463 C 0 0 0 0 0 0 -4.6989 -0.2906 3.2391 C 0 0 1 0 0 0 -4.3341 0.5781 3.7899 H 0 0 0 0 0 0 -3.4870 -1.1857 2.8778 C 0 0 0 0 0 0 -2.6537 -0.6941 1.6849 C 0 0 0 0 0 0 -1.6288 -1.2944 1.3640 O 0 0 0 0 0 0 -3.1398 0.5654 0.9334 C 0 0 1 0 0 0 -2.8685 1.4058 1.5728 H 0 0 0 0 0 0 -2.4155 0.7728 -0.4369 C 0 0 1 0 0 0 -2.0888 -0.1891 -0.8351 H 0 0 0 0 0 0 -3.3139 1.3063 -1.4497 N 0 0 0 0 0 0 -4.6356 1.4251 -1.3974 C 0 0 0 0 0 0 -5.1837 1.8865 -2.5070 N 0 0 0 0 0 0 -4.0579 2.0202 -3.2741 C 0 0 0 0 0 0 -2.9113 1.6650 -2.6932 N 0 0 0 0 0 0 -5.3047 1.0651 -0.2439 N 0 0 0 0 0 0 -4.6811 0.6002 0.9069 C 0 0 0 0 0 0 -5.3841 0.2440 1.9949 C 0 0 0 0 0 0 -1.1870 1.6674 -0.2619 C 0 0 0 0 0 0 0.0958 1.0863 -0.2092 C 0 0 0 0 0 0 1.2468 1.8879 -0.0187 C 0 0 0 0 0 0 1.0914 3.2876 0.1076 C 0 0 0 0 0 0 -0.1869 3.8875 0.0632 C 0 0 0 0 0 0 -1.3243 3.0645 -0.1160 C 0 0 0 0 0 0 -0.2465 5.2597 0.1972 O 0 0 0 0 0 0 -1.5136 5.8925 0.1089 C 0 0 0 0 0 0 2.1927 4.0815 0.2983 O 0 0 0 0 0 0 2.8543 4.4119 -0.9103 C 0 0 0 0 0 0 2.5284 1.3809 0.0526 O 0 0 0 0 0 0 2.6959 -0.0289 0.0441 C 0 0 0 0 0 0 -5.1968 -1.3896 5.0550 H 0 0 0 0 0 0 -6.5120 -0.3929 4.4510 H 0 0 0 0 0 0 -6.1132 -1.9075 3.6432 H 0 0 0 0 0 0 -3.8371 -2.1853 2.6199 H 0 0 0 0 0 0 -2.8315 -1.3014 3.7410 H 0 0 0 0 0 0 -4.0863 2.3781 -4.2933 H 0 0 0 0 0 0 -6.3101 1.1434 -0.2855 H 0 0 0 0 0 0 -6.4642 0.3037 2.0073 H 0 0 0 0 0 0 0.1734 0.0141 -0.3065 H 0 0 0 0 0 0 -2.3159 3.4874 -0.1511 H 0 0 0 0 0 0 -1.9857 5.7073 -0.8570 H 0 0 0 0 0 0 -2.1795 5.5637 0.9078 H 0 0 0 0 0 0 -1.3842 6.9699 0.2110 H 0 0 0 0 0 0 2.1855 4.9385 -1.5927 H 0 0 0 0 0 0 3.6991 5.0661 -0.6965 H 0 0 0 0 0 0 3.2373 3.5231 -1.4133 H 0 0 0 0 0 0 3.7530 -0.2655 0.1633 H 0 0 0 0 0 0 2.1578 -0.5006 0.8677 H 0 0 0 0 0 0 2.3659 -0.4631 -0.9004 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 18 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 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 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 15 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 14 15 2 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 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 > ZINC02231249 > 2_S_18_4_1_3 > 7_S_5_17_9_8 > 9_R_11_19_7_10 > 35.6513 > 7.64347e-05 > 1 > 2_S_18_4_1_3 > 7_S_5_17_9_8 > 9_R_11_19_7_10 > 2_S_18_4_1_3 > 7_S_5_17_9_8 > 9_R_11_19_7_10 > ZINC02231249-268 $$$$ ZINC02247156 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.5679 5.6028 -5.9450 C 0 0 0 0 0 0 0.3329 5.6104 -4.8479 O 0 0 0 0 0 0 -0.0740 5.0592 -3.6486 C 0 0 0 0 0 0 -1.3120 4.3895 -3.4965 C 0 0 0 0 0 0 -1.7043 3.8836 -2.2471 C 0 0 0 0 0 0 -0.8724 4.0316 -1.1196 C 0 0 0 0 0 0 0.3785 4.6788 -1.2565 C 0 0 0 0 0 0 0.7808 5.1893 -2.5203 C 0 0 0 0 0 0 1.9822 5.8577 -2.6043 O 0 0 0 0 0 0 2.8769 5.4192 -3.6170 C 0 0 0 0 0 0 1.1637 4.8134 -0.1347 O 0 0 0 0 0 0 2.4957 4.3331 -0.2391 C 0 0 0 0 0 0 -1.3373 3.4697 0.2299 C 0 0 1 0 0 0 -0.5942 3.6697 1.0030 H 0 0 0 0 0 0 -2.6255 4.1372 0.7000 C 0 0 0 0 0 0 -3.7952 3.4672 0.7657 C 0 0 0 0 0 0 -5.1271 4.0696 1.1768 C 0 0 0 0 0 0 -5.1153 5.5975 1.0262 C 0 0 0 0 0 0 -3.8555 6.2102 1.6591 C 0 0 0 0 0 0 -2.5714 5.5579 1.1345 C 0 0 0 0 0 0 -1.5454 6.2332 1.1365 O 0 0 0 0 0 0 -3.8984 2.1389 0.4391 O 0 0 0 0 0 0 -2.7660 1.3842 0.2485 C 0 0 0 0 0 0 -1.5257 1.9482 0.1667 C 0 0 0 0 0 0 -0.2525 1.1715 0.0094 C 0 0 0 0 0 0 0.8562 1.6079 0.3232 O 0 0 0 0 0 0 -0.4203 -0.0661 -0.5075 O 0 0 0 0 0 0 0.7173 -0.8834 -0.7261 C 0 0 0 0 0 0 -3.0890 0.0416 0.1893 N 0 0 0 0 0 0 -0.1122 6.1255 -6.7858 H 0 0 0 0 0 0 -0.7895 4.5860 -6.2716 H 0 0 0 0 0 0 -1.4981 6.1186 -5.7025 H 0 0 0 0 0 0 -1.9909 4.2584 -4.3241 H 0 0 0 0 0 0 -2.6570 3.3823 -2.1545 H 0 0 0 0 0 0 2.7317 4.3693 -3.8772 H 0 0 0 0 0 0 2.7742 6.0254 -4.5170 H 0 0 0 0 0 0 3.9011 5.5328 -3.2626 H 0 0 0 0 0 0 2.5941 3.5302 -0.9717 H 0 0 0 0 0 0 3.1801 5.1395 -0.5017 H 0 0 0 0 0 0 2.8089 3.9374 0.7267 H 0 0 0 0 0 0 -5.9283 3.6336 0.5786 H 0 0 0 0 0 0 -5.3192 3.7935 2.2144 H 0 0 0 0 0 0 -5.1495 5.8606 -0.0324 H 0 0 0 0 0 0 -6.0099 6.0264 1.4784 H 0 0 0 0 0 0 -3.8142 7.2814 1.4606 H 0 0 0 0 0 0 -3.8785 6.0881 2.7418 H 0 0 0 0 0 0 1.2424 -1.0765 0.2104 H 0 0 0 0 0 0 0.4138 -1.8400 -1.1508 H 0 0 0 0 0 0 1.4100 -0.4060 -1.4205 H 0 0 0 0 0 0 -2.3913 -0.6342 -0.0971 H 0 0 0 0 0 0 -4.0506 -0.2627 0.1424 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 13 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 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 22 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 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 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 29 1 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 28 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 M END > ZINC02247156 > 13_S_24_15_6_14 > 49.2524 > 5.6009e-05 > 1 > 13_S_24_15_6_14 > 13_S_24_15_6_14 > ZINC02247156-269 $$$$ ZINC02247157 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.0400 2.7974 0.1953 C 0 0 0 0 0 0 -2.8524 3.5061 -0.1222 O 0 0 0 0 0 0 -1.6386 2.8941 0.1162 C 0 0 0 0 0 0 -1.5069 1.5829 0.6319 C 0 0 0 0 0 0 -0.2339 1.0186 0.8239 C 0 0 0 0 0 0 0.9323 1.7531 0.5222 C 0 0 0 0 0 0 0.8157 3.0749 0.0314 C 0 0 0 0 0 0 -0.4722 3.6290 -0.1932 C 0 0 0 0 0 0 -0.6171 4.8839 -0.7270 O 0 0 0 0 0 0 -0.3940 4.9171 -2.1274 C 0 0 0 0 0 0 1.9633 3.7820 -0.2385 O 0 0 0 0 0 0 2.0735 5.0387 0.4149 C 0 0 0 0 0 0 2.3040 1.1042 0.7418 C 0 0 2 0 0 0 3.0997 1.8001 0.4725 H 0 0 0 0 0 0 2.4893 -0.1165 -0.1522 C 0 0 0 0 0 0 2.5809 -1.3663 0.3495 C 0 0 0 0 0 0 2.7679 -2.6308 -0.4724 C 0 0 0 0 0 0 3.3467 -2.3219 -1.8616 C 0 0 0 0 0 0 2.6157 -1.1429 -2.5233 C 0 0 0 0 0 0 2.6115 0.0922 -1.6180 C 0 0 0 0 0 0 2.7099 1.1970 -2.1472 O 0 0 0 0 0 0 2.5561 -1.6184 1.6979 O 0 0 0 0 0 0 2.6131 -0.5829 2.5995 C 0 0 0 0 0 0 2.5238 0.7222 2.2109 C 0 0 0 0 0 0 2.6307 1.8900 3.1448 C 0 0 0 0 0 0 2.9689 3.0195 2.7873 O 0 0 0 0 0 0 2.3267 1.5988 4.4290 O 0 0 0 0 0 0 2.3591 2.6337 5.3974 C 0 0 0 0 0 0 2.7971 -1.0706 3.8796 N 0 0 0 0 0 0 -4.9028 3.4211 -0.0383 H 0 0 0 0 0 0 -4.1268 1.8821 -0.3916 H 0 0 0 0 0 0 -4.0874 2.5541 1.2575 H 0 0 0 0 0 0 -2.3688 0.9832 0.8788 H 0 0 0 0 0 0 -0.1542 0.0125 1.2095 H 0 0 0 0 0 0 0.6253 4.6240 -2.3823 H 0 0 0 0 0 0 -1.0865 4.2553 -2.6495 H 0 0 0 0 0 0 -0.5532 5.9293 -2.4981 H 0 0 0 0 0 0 3.1252 5.2514 0.6052 H 0 0 0 0 0 0 1.6830 5.8421 -0.2090 H 0 0 0 0 0 0 1.5553 5.0552 1.3754 H 0 0 0 0 0 0 3.4156 -3.3258 0.0637 H 0 0 0 0 0 0 1.7959 -3.1156 -0.5702 H 0 0 0 0 0 0 4.4068 -2.0796 -1.7688 H 0 0 0 0 0 0 3.2892 -3.2059 -2.4972 H 0 0 0 0 0 0 3.0876 -0.8872 -3.4723 H 0 0 0 0 0 0 1.5818 -1.4096 -2.7417 H 0 0 0 0 0 0 2.0823 2.2394 6.3749 H 0 0 0 0 0 0 3.3586 3.0639 5.4729 H 0 0 0 0 0 0 1.6577 3.4283 5.1390 H 0 0 0 0 0 0 2.7049 -0.4504 4.6748 H 0 0 0 0 0 0 2.7321 -2.0590 4.0758 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 13 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 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 22 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 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 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 29 1 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 28 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 M END > ZINC02247157 > 13_R_24_15_6_14 > 47.5229 > 0.000126381 > 1 > 13_R_24_15_6_14 > 13_R_24_15_6_14 > ZINC02247157-270 $$$$ ZINC02297917 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.3447 -4.5334 -2.4361 C 0 0 0 0 0 0 -1.6551 -4.5238 -0.9246 C 0 0 0 0 0 0 -2.9620 -3.7653 -0.6025 C 0 0 0 0 0 0 -2.8030 -2.2508 -0.4332 C 0 0 0 0 0 0 -1.5046 -1.6779 -0.3678 C 0 0 0 0 0 0 -1.3640 -0.2747 -0.2010 C 0 0 0 0 0 0 -3.7285 -0.0190 -0.1304 C 0 0 0 0 0 0 -3.9399 -1.4066 -0.3094 C 0 0 0 0 0 0 -5.2913 -1.9588 -0.3547 C 0 0 0 0 0 0 -6.3555 -2.4064 -0.3925 N 0 0 0 0 0 0 -5.0312 1.1674 0.0366 S 0 0 0 0 0 0 -4.2921 2.7371 0.5657 C 0 0 0 0 0 0 -5.3490 3.8144 0.8186 C 0 0 0 0 0 0 -4.6738 4.9872 1.2166 O 0 0 0 0 0 0 -0.1745 0.3620 -0.1431 N 0 0 0 0 0 0 0.7214 0.4447 -1.2960 C 0 0 0 0 0 0 2.1931 0.4166 -0.8522 C 0 0 0 0 0 0 2.4075 1.4568 0.0923 O 0 0 0 0 0 0 1.6278 1.2912 1.2697 C 0 0 0 0 0 0 0.1366 1.3423 0.8968 C 0 0 0 0 0 0 -0.2880 -2.5894 -0.4589 C 0 0 0 0 0 0 -0.5925 -3.9448 -0.1768 O 0 0 0 0 0 0 -1.7365 -5.9722 -0.4176 C 0 0 0 0 0 0 -0.3766 -4.9957 -2.6352 H 0 0 0 0 0 0 -2.0923 -5.1077 -2.9855 H 0 0 0 0 0 0 -1.3324 -3.5348 -2.8715 H 0 0 0 0 0 0 -3.7110 -3.9954 -1.3624 H 0 0 0 0 0 0 -3.3669 -4.1365 0.3408 H 0 0 0 0 0 0 -3.7177 2.5672 1.4774 H 0 0 0 0 0 0 -3.5995 3.0809 -0.2032 H 0 0 0 0 0 0 -5.9308 4.0114 -0.0836 H 0 0 0 0 0 0 -6.0443 3.5045 1.6006 H 0 0 0 0 0 0 -5.3110 5.6700 1.3825 H 0 0 0 0 0 0 0.5266 -0.3546 -2.0104 H 0 0 0 0 0 0 0.5219 1.3789 -1.8233 H 0 0 0 0 0 0 2.4592 -0.5499 -0.4203 H 0 0 0 0 0 0 2.8493 0.5737 -1.7090 H 0 0 0 0 0 0 1.8690 2.0897 1.9723 H 0 0 0 0 0 0 1.8798 0.3493 1.7605 H 0 0 0 0 0 0 -0.1178 2.3402 0.5367 H 0 0 0 0 0 0 -0.4701 1.1594 1.7853 H 0 0 0 0 0 0 0.1695 -2.5087 -1.4445 H 0 0 0 0 0 0 0.4656 -2.2708 0.2621 H 0 0 0 0 0 0 -1.9037 -6.0136 0.6595 H 0 0 0 0 0 0 -2.5471 -6.5217 -0.8983 H 0 0 0 0 0 0 -0.8108 -6.5136 -0.6181 H 0 0 0 0 0 0 -2.4762 0.4807 -0.0858 N 0 3 0 0 0 0 -2.3828 1.4906 0.0250 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 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 15 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 47 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 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 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 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02297917 > 38.1615 > 0.000139533 > 1 > ZINC02297917-271 $$$$ ZINC02304864 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.0704 1.0479 -0.2169 C 0 0 0 0 0 0 -0.6960 1.5226 1.0746 C 0 0 0 0 0 0 0.1401 1.6787 2.1020 N 0 0 0 0 0 0 -0.4298 2.0941 3.2404 C 0 0 0 0 0 0 0.2263 2.3524 4.5220 C 0 0 0 0 0 0 1.5690 2.2562 4.9421 C 0 0 0 0 0 0 1.9209 2.5774 6.2672 C 0 0 0 0 0 0 0.9104 2.9837 7.1565 C 0 0 0 0 0 0 -0.3920 3.0945 6.8164 N 0 0 0 0 0 0 -0.6972 2.7815 5.5226 C 0 0 0 0 0 0 -2.3466 2.8765 4.9214 S 0 0 0 0 0 0 -1.8309 2.3417 3.3226 C 0 0 0 0 0 0 -2.5900 2.1375 2.1713 C 0 0 0 0 0 0 -2.0076 1.7208 1.0415 N 0 0 0 0 0 0 -3.9133 2.3398 2.1621 N 0 0 0 0 0 0 -4.7662 2.4417 0.9954 C 0 0 0 0 0 0 -6.2246 2.5418 1.4479 C 0 0 0 0 0 0 -6.3241 3.5838 2.4045 O 0 0 0 0 0 0 1.2519 3.3454 8.5895 C 0 0 0 0 0 0 2.6657 2.8904 9.0275 C 0 0 0 0 0 0 3.5931 3.1348 7.9706 O 0 0 0 0 0 0 3.3538 2.4529 6.7435 C 0 0 0 0 0 0 3.1696 3.7620 10.1894 C 0 0 0 0 0 0 2.6940 1.4084 9.4567 C 0 0 0 0 0 0 -0.1127 -0.0392 -0.2716 H 0 0 0 0 0 0 0.9728 1.3575 -0.2807 H 0 0 0 0 0 0 -0.5998 1.4586 -1.0767 H 0 0 0 0 0 0 2.3209 1.9327 4.2376 H 0 0 0 0 0 0 -4.3188 2.7998 2.9672 H 0 0 0 0 0 0 -4.4782 3.3250 0.4236 H 0 0 0 0 0 0 -4.6209 1.5757 0.3476 H 0 0 0 0 0 0 -6.8753 2.7477 0.5965 H 0 0 0 0 0 0 -6.5561 1.6022 1.8934 H 0 0 0 0 0 0 -7.2318 3.6839 2.6511 H 0 0 0 0 0 0 1.1801 4.4317 8.6488 H 0 0 0 0 0 0 0.4914 2.9514 9.2647 H 0 0 0 0 0 0 4.0231 2.8653 5.9879 H 0 0 0 0 0 0 3.6099 1.3978 6.8434 H 0 0 0 0 0 0 2.5200 3.6796 11.0612 H 0 0 0 0 0 0 4.1746 3.4687 10.4945 H 0 0 0 0 0 0 3.2122 4.8141 9.9055 H 0 0 0 0 0 0 2.3031 0.7494 8.6814 H 0 0 0 0 0 0 3.7092 1.0846 9.6875 H 0 0 0 0 0 0 2.0858 1.2460 10.3470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 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 28 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 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 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02304864 > -111.767 > 0.000124795 > 1 > ZINC02304864-272 $$$$ ZINC02358336 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0258 2.0318 0.6055 C 0 0 0 0 0 0 -0.1568 1.2817 0.3747 O 0 0 0 0 0 0 -0.0541 -0.0755 0.1534 C 0 0 0 0 0 0 1.1738 -0.7783 0.1252 C 0 0 0 0 0 0 1.2066 -2.1705 -0.1023 C 0 0 0 0 0 0 -0.0047 -2.8643 -0.3050 C 0 0 0 0 0 0 -1.2446 -2.1835 -0.2799 C 0 0 0 0 0 0 -1.2551 -0.7903 -0.0519 C 0 0 0 0 0 0 -2.4546 -0.1315 0.0004 O 0 0 0 0 0 0 -2.8264 0.4596 -1.2332 C 0 0 0 0 0 0 -2.4634 -2.7997 -0.4698 O 0 0 0 0 0 0 -2.5005 -4.2066 -0.6527 C 0 0 0 0 0 0 2.4929 -2.8991 -0.1171 C 0 0 0 0 0 0 2.9443 -3.5890 1.0470 C 0 0 0 0 0 0 4.1661 -4.3177 0.9749 C 0 0 0 0 0 0 4.5025 -3.6650 -1.2961 C 0 0 0 0 0 0 3.2870 -2.9351 -1.2970 C 0 0 0 0 0 0 2.8540 -2.2354 -2.5045 C 0 0 0 0 0 0 2.5244 -1.6868 -3.4650 N 0 0 0 0 0 0 5.3272 -3.7640 -2.3586 N 0 0 0 0 0 0 4.7740 -5.1543 2.0994 C 0 0 0 0 0 0 3.7448 -5.9544 2.9046 C 0 0 0 0 0 0 3.1195 -5.1385 4.0419 C 0 0 0 0 0 0 2.8109 -3.6847 3.6597 C 0 0 0 0 0 0 2.0764 -3.5422 2.3192 C 0 0 0 0 0 0 1.5515 1.6847 1.4959 H 0 0 0 0 0 0 1.6972 1.9925 -0.2531 H 0 0 0 0 0 0 0.7605 3.0767 0.7674 H 0 0 0 0 0 0 2.1069 -0.2603 0.2848 H 0 0 0 0 0 0 0.0345 -3.9294 -0.4745 H 0 0 0 0 0 0 -2.1033 1.2124 -1.5496 H 0 0 0 0 0 0 -2.9162 -0.2919 -2.0189 H 0 0 0 0 0 0 -3.7942 0.9493 -1.1258 H 0 0 0 0 0 0 -3.5370 -4.5257 -0.7629 H 0 0 0 0 0 0 -1.9670 -4.5057 -1.5558 H 0 0 0 0 0 0 -2.0845 -4.7325 0.2076 H 0 0 0 0 0 0 6.1907 -4.2877 -2.3465 H 0 0 0 0 0 0 5.1201 -3.3077 -3.2402 H 0 0 0 0 0 0 5.3741 -4.5204 2.7543 H 0 0 0 0 0 0 5.4752 -5.8687 1.6651 H 0 0 0 0 0 0 4.2323 -6.8225 3.3513 H 0 0 0 0 0 0 2.9783 -6.3583 2.2414 H 0 0 0 0 0 0 3.7895 -5.1360 4.9035 H 0 0 0 0 0 0 2.2090 -5.6376 4.3783 H 0 0 0 0 0 0 3.7102 -3.0673 3.6692 H 0 0 0 0 0 0 2.1780 -3.2744 4.4490 H 0 0 0 0 0 0 1.5666 -2.5801 2.3711 H 0 0 0 0 0 0 1.2856 -4.2901 2.2417 H 0 0 0 0 0 0 4.8740 -4.3158 -0.1756 N 0 3 0 0 0 0 5.7429 -4.8545 -0.1654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 30 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 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 21 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 49 2 0 0 0 17 18 1 0 0 0 18 19 3 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 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 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02358336 > 66.0169 > 8.78546e-05 > 1 > ZINC02358336-273 $$$$ ZINC02411330 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.4035 -0.0939 -1.0205 C 0 0 0 0 0 0 -0.0062 0.4335 -0.7576 C 0 0 0 0 0 0 1.1066 -0.4307 -0.6639 C 0 0 0 0 0 0 2.3775 0.1245 -0.3951 C 0 0 0 0 0 0 2.5249 1.5290 -0.2560 C 0 0 0 0 0 0 3.6791 2.4070 -0.0092 C 0 0 0 0 0 0 3.2957 3.7813 0.0658 C 0 0 0 0 0 0 4.3074 4.7303 0.3007 C 0 0 0 0 0 0 5.5776 4.3229 0.4136 N 0 0 0 0 0 0 5.8156 3.0251 0.3343 C 0 0 0 0 0 0 4.9549 2.0321 0.1362 N 0 0 0 0 0 0 4.0982 6.0662 0.4151 N 0 0 0 0 0 0 2.8745 6.6548 0.9474 C 0 0 0 0 0 0 5.1065 7.0483 0.0105 C 0 0 0 0 0 0 5.3365 7.0382 -1.5085 C 0 0 0 0 0 0 4.2148 7.6116 -2.1509 O 0 0 0 0 0 0 1.5647 4.0032 -0.2097 S 0 0 0 0 0 0 1.3169 2.2768 -0.3859 C 0 0 0 0 0 0 0.0732 1.7709 -0.6231 N 0 0 0 0 0 0 3.5903 -0.7855 -0.2683 C 0 0 0 0 0 0 3.2480 -2.2857 -0.1276 C 0 0 0 0 0 0 2.1901 -2.6096 -1.0238 O 0 0 0 0 0 0 0.9549 -1.9365 -0.8120 C 0 0 0 0 0 0 4.4299 -3.1479 -0.5981 C 0 0 0 0 0 0 2.8864 -2.6661 1.3234 C 0 0 0 0 0 0 -1.4666 -0.5142 -2.0238 H 0 0 0 0 0 0 -1.6656 -0.8662 -0.2979 H 0 0 0 0 0 0 -2.1466 0.7008 -0.9430 H 0 0 0 0 0 0 6.8493 2.7323 0.4406 H 0 0 0 0 0 0 2.3829 5.9762 1.6450 H 0 0 0 0 0 0 3.0762 7.5778 1.4912 H 0 0 0 0 0 0 2.1838 6.8854 0.1355 H 0 0 0 0 0 0 4.8361 8.0546 0.3320 H 0 0 0 0 0 0 6.0432 6.8197 0.5210 H 0 0 0 0 0 0 6.2174 7.6336 -1.7517 H 0 0 0 0 0 0 5.5207 6.0308 -1.8843 H 0 0 0 0 0 0 4.3120 7.5079 -3.0851 H 0 0 0 0 0 0 4.1870 -0.6230 -1.1666 H 0 0 0 0 0 0 4.2101 -0.4699 0.5711 H 0 0 0 0 0 0 0.4533 -2.3387 0.0686 H 0 0 0 0 0 0 0.3142 -2.1595 -1.6651 H 0 0 0 0 0 0 5.3217 -2.9636 0.0016 H 0 0 0 0 0 0 4.1949 -4.2104 -0.5276 H 0 0 0 0 0 0 4.6814 -2.9408 -1.6389 H 0 0 0 0 0 0 2.0833 -2.0463 1.7221 H 0 0 0 0 0 0 2.5681 -3.7068 1.3897 H 0 0 0 0 0 0 3.7427 -2.5406 1.9867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 19 2 0 0 0 2 3 1 0 0 0 3 23 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 18 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 17 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 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 25 47 1 0 0 0 M END > ZINC02411330 > -95.7129 > 8.02677e-05 > 1 > ZINC02411330-274 $$$$ ZINC02416207 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.9005 -3.4034 -4.9936 C 0 0 0 0 0 0 5.4316 -2.2089 -4.1744 C 0 0 0 0 0 0 5.3679 -1.1029 -4.7038 O 0 0 0 0 0 0 5.0916 -2.4660 -2.8999 N 0 0 0 0 0 0 4.6332 -1.5587 -1.9075 C 0 0 0 0 0 0 4.9612 -0.1800 -1.9088 C 0 0 0 0 0 0 4.4904 0.6634 -0.8832 C 0 0 0 0 0 0 3.6908 0.1331 0.1461 C 0 0 0 0 0 0 3.3777 -1.2391 0.1702 C 0 0 0 0 0 0 3.8530 -2.0833 -0.8531 C 0 0 0 0 0 0 3.0674 1.2099 1.4375 S 0 0 0 0 0 0 3.9505 2.3805 1.5423 O 0 0 0 0 0 0 2.7490 0.3896 2.6156 O 0 0 0 0 0 0 1.5704 1.7623 0.7834 N 0 0 1 0 0 0 1.5489 2.7479 -0.3030 C 0 0 0 0 0 0 0.2107 2.4903 -1.0209 C 0 0 1 0 0 0 0.0631 0.9815 -0.8378 C 0 0 0 0 0 0 0.4270 0.8579 0.6387 C 0 0 2 0 0 0 0.6972 -0.1641 0.9072 H 0 0 0 0 0 0 -0.7489 1.3533 1.5071 C 0 0 0 0 0 0 -1.2258 2.8055 1.1868 C 0 0 0 0 0 0 -0.9878 3.1853 -0.3130 C 0 0 0 0 0 0 -0.5327 3.8183 2.1295 C 0 0 0 0 0 0 -2.7368 2.9065 1.4846 C 0 0 0 0 0 0 0.2704 2.8955 -2.5029 C 0 0 0 0 0 0 5.1037 -4.1409 -5.0875 H 0 0 0 0 0 0 6.1874 -3.0850 -5.9965 H 0 0 0 0 0 0 6.7664 -3.8734 -4.5275 H 0 0 0 0 0 0 5.1137 -3.4369 -2.6328 H 0 0 0 0 0 0 5.5802 0.2487 -2.6838 H 0 0 0 0 0 0 4.7386 1.7149 -0.8793 H 0 0 0 0 0 0 2.7754 -1.6333 0.9758 H 0 0 0 0 0 0 3.6036 -3.1340 -0.8227 H 0 0 0 0 0 0 1.6511 3.7632 0.0806 H 0 0 0 0 0 0 2.3926 2.5669 -0.9687 H 0 0 0 0 0 0 0.7772 0.4341 -1.4558 H 0 0 0 0 0 0 -0.9364 0.6101 -1.0684 H 0 0 0 0 0 0 -1.5740 0.6557 1.3577 H 0 0 0 0 0 0 -0.4891 1.2620 2.5630 H 0 0 0 0 0 0 -0.8949 4.2678 -0.4096 H 0 0 0 0 0 0 -1.8825 2.9323 -0.8837 H 0 0 0 0 0 0 -0.8475 4.8412 1.9215 H 0 0 0 0 0 0 -0.7744 3.6149 3.1733 H 0 0 0 0 0 0 0.5525 3.7952 2.0594 H 0 0 0 0 0 0 -3.3174 2.2216 0.8654 H 0 0 0 0 0 0 -2.9552 2.6647 2.5256 H 0 0 0 0 0 0 -3.1136 3.9128 1.2968 H 0 0 0 0 0 0 1.0850 2.3905 -3.0234 H 0 0 0 0 0 0 -0.6549 2.6425 -3.0212 H 0 0 0 0 0 0 0.4276 3.9692 -2.6104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 21 23 1 0 0 0 21 24 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 23 44 1 0 0 0 24 45 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 M END > ZINC02416207 > 16_R_15_17_22_25 > 18_S_14_17_20_19 > 15.4391 > 9.71521e-05 > 1 > 14_S_11_18_15 > 16_R_15_17_22_25 > 18_S_14_17_20_19 > 14_S_11_18_15 > 16_R_15_17_22_25 > 18_S_14_17_20_19 > ZINC02416207-275 $$$$ ZINC02442597 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.1885 -3.3578 -0.3765 C 0 0 0 0 0 0 2.8266 -1.8857 -0.3331 C 0 0 0 0 0 0 3.8077 -0.8915 -0.0946 C 0 0 0 0 0 0 3.4090 0.4627 -0.0465 C 0 0 0 0 0 0 2.0525 0.7921 -0.2536 C 0 0 0 0 0 0 1.2288 1.9939 -0.2991 C 0 0 0 0 0 0 -0.0844 1.5405 -0.5643 C 0 0 0 0 0 0 -1.1219 2.4749 -0.6584 C 0 0 0 0 0 0 -0.8187 3.7754 -0.5223 N 0 0 0 0 0 0 0.4465 4.0922 -0.2632 C 0 0 0 0 0 0 1.5117 3.2912 -0.1451 N 0 0 0 0 0 0 -2.4082 2.1377 -0.9214 N 0 0 0 0 0 0 -2.7674 0.8985 -1.6023 C 0 0 0 0 0 0 -3.5191 2.8797 -0.3282 C 0 0 0 0 0 0 -3.9019 2.3114 1.0480 C 0 0 0 0 0 0 -2.8729 2.5673 1.9839 O 0 0 0 0 0 0 -0.1048 0.1649 -0.6735 O 0 0 0 0 0 0 1.1785 -0.3054 -0.4903 C 0 0 0 0 0 0 1.5173 -1.6233 -0.5348 N 0 0 0 0 0 0 4.4254 1.5601 0.2137 C 0 0 0 0 0 0 5.7700 1.0407 0.7698 C 0 0 0 0 0 0 6.1455 -0.1335 0.0540 O 0 0 0 0 0 0 5.2657 -1.2493 0.1500 C 0 0 0 0 0 0 6.8924 2.0488 0.4771 C 0 0 0 0 0 0 5.7081 0.7727 2.2879 C 0 0 0 0 0 0 3.7150 -3.6512 0.5313 H 0 0 0 0 0 0 2.2979 -3.9818 -0.4617 H 0 0 0 0 0 0 3.8260 -3.5655 -1.2356 H 0 0 0 0 0 0 0.6465 5.1472 -0.1509 H 0 0 0 0 0 0 -2.0691 0.6908 -2.4144 H 0 0 0 0 0 0 -2.7367 0.0593 -0.9064 H 0 0 0 0 0 0 -3.7670 0.9498 -2.0338 H 0 0 0 0 0 0 -3.2831 3.9413 -0.2405 H 0 0 0 0 0 0 -4.3788 2.8285 -0.9964 H 0 0 0 0 0 0 -4.8183 2.7866 1.4004 H 0 0 0 0 0 0 -4.0982 1.2399 0.9906 H 0 0 0 0 0 0 -3.1058 2.1756 2.8117 H 0 0 0 0 0 0 4.5872 2.0573 -0.7434 H 0 0 0 0 0 0 4.0008 2.3136 0.8785 H 0 0 0 0 0 0 5.5922 -1.9864 -0.5836 H 0 0 0 0 0 0 5.3628 -1.7183 1.1296 H 0 0 0 0 0 0 6.6991 3.0102 0.9538 H 0 0 0 0 0 0 7.8536 1.6843 0.8404 H 0 0 0 0 0 0 6.9970 2.2249 -0.5940 H 0 0 0 0 0 0 4.8960 0.0955 2.5525 H 0 0 0 0 0 0 6.6385 0.3332 2.6482 H 0 0 0 0 0 0 5.5437 1.6970 2.8426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 19 2 0 0 0 2 3 1 0 0 0 3 23 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 18 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 17 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 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 25 47 1 0 0 0 M END > ZINC02442597 > -90.1703 > 4.7774e-05 > 1 > ZINC02442597-276 $$$$ ZINC02469396 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 9.5813 2.3303 -0.6706 C 0 0 0 0 0 0 9.3224 2.2052 0.7191 O 0 0 0 0 0 0 8.0888 2.5977 1.1969 C 0 0 0 0 0 0 7.0810 3.1807 0.3911 C 0 0 0 0 0 0 5.8451 3.5626 0.9517 C 0 0 0 0 0 0 5.6130 3.3641 2.3289 C 0 0 0 0 0 0 6.6040 2.7787 3.1523 C 0 0 0 0 0 0 7.8387 2.4056 2.5743 C 0 0 0 0 0 0 8.8061 1.8284 3.3552 O 0 0 0 0 0 0 9.6270 2.7773 4.0131 C 0 0 0 0 0 0 6.4398 2.5498 4.5032 O 0 0 0 0 0 0 5.1709 2.8120 5.0826 C 0 0 0 0 0 0 4.7677 4.1930 0.0731 C 0 0 2 0 0 0 5.1214 4.1663 -0.9589 H 0 0 0 0 0 0 4.5572 5.6759 0.4469 C 0 0 0 0 0 0 3.3790 6.3004 -0.3034 C 0 0 0 0 0 0 3.4022 7.4817 -0.6319 O 0 0 0 0 0 0 2.3202 5.5207 -0.5551 N 0 0 0 0 0 0 2.2616 4.1348 -0.2679 C 0 0 0 0 0 0 3.4429 3.4281 0.0604 C 0 0 0 0 0 0 3.3721 2.0395 0.3112 C 0 0 0 0 0 0 2.1366 1.3670 0.2608 C 0 0 0 0 0 0 0.9579 2.0784 -0.0839 C 0 0 0 0 0 0 1.0261 3.4608 -0.3405 C 0 0 0 0 0 0 -0.2610 1.4451 -0.1708 O 0 0 0 0 0 0 -0.1824 0.0259 -0.2502 C 0 0 0 0 0 0 0.8042 -0.4941 0.8067 C 0 0 0 0 0 0 2.1033 0.0195 0.5358 O 0 0 0 0 0 0 8.8737 1.7482 -1.2625 H 0 0 0 0 0 0 9.5508 3.3730 -0.9893 H 0 0 0 0 0 0 10.5801 1.9502 -0.8847 H 0 0 0 0 0 0 7.2405 3.3439 -0.6632 H 0 0 0 0 0 0 4.6575 3.6619 2.7319 H 0 0 0 0 0 0 10.1406 3.4182 3.2950 H 0 0 0 0 0 0 9.0463 3.4055 4.6899 H 0 0 0 0 0 0 10.3834 2.2593 4.6022 H 0 0 0 0 0 0 4.9216 3.8726 5.0316 H 0 0 0 0 0 0 4.3838 2.2303 4.6007 H 0 0 0 0 0 0 5.1918 2.5292 6.1349 H 0 0 0 0 0 0 5.4639 6.2515 0.2590 H 0 0 0 0 0 0 4.3379 5.7733 1.5100 H 0 0 0 0 0 0 1.5186 5.9626 -0.9786 H 0 0 0 0 0 0 4.2618 1.4751 0.5502 H 0 0 0 0 0 0 0.1217 3.9918 -0.5984 H 0 0 0 0 0 0 -1.1748 -0.3928 -0.0826 H 0 0 0 0 0 0 0.1297 -0.2727 -1.2521 H 0 0 0 0 0 0 0.4904 -0.1996 1.8093 H 0 0 0 0 0 0 0.8440 -1.5833 0.7871 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 13 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 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 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 20 1 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 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 21 22 1 0 0 0 21 43 1 0 0 0 22 28 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 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 M END > ZINC02469396 > 13_S_20_5_15_14 > 22.2045 > 7.5918e-05 > 1 > 13_S_20_5_15_14 > 13_S_20_5_15_14 > ZINC02469396-277 $$$$ ZINC02497062 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.3630 -0.1848 -3.9405 C 0 0 0 0 0 0 7.2899 1.2999 -3.5532 C 0 0 0 0 0 0 7.4214 2.2126 -4.7845 C 0 0 0 0 0 0 6.0594 1.5753 -2.8146 N 0 0 0 0 0 0 5.8587 1.8345 -1.4694 C 0 0 0 0 0 0 4.5093 1.9932 -1.2316 C 0 0 0 0 0 0 3.9818 1.8149 -2.5487 C 0 0 0 0 0 0 4.8853 1.5636 -3.4717 N 0 0 0 0 0 0 2.6844 1.8550 -2.9572 O 0 0 0 0 0 0 3.6769 2.2985 0.0016 C 0 0 2 0 0 0 3.4008 3.3536 -0.0057 H 0 0 0 0 0 0 4.5637 2.0078 1.5501 S 0 0 0 0 0 0 5.9414 3.1429 1.2870 C 0 0 0 0 0 0 7.0972 2.4721 0.5570 C 0 0 0 0 0 0 8.2200 2.5118 1.0488 O 0 0 0 0 0 0 6.9200 1.8665 -0.6221 N 0 0 0 0 0 0 2.3962 1.4737 0.0305 C 0 0 0 0 0 0 2.4547 0.0659 0.0183 C 0 0 0 0 0 0 1.2713 -0.6932 0.0189 C 0 0 0 0 0 0 0.0063 -0.0554 0.0337 C 0 0 0 0 0 0 -0.0594 1.3573 0.0517 C 0 0 0 0 0 0 1.1397 2.1131 0.0512 C 0 0 0 0 0 0 -1.3170 1.9239 0.0627 O 0 0 0 0 0 0 -1.4275 3.3380 0.1118 C 0 0 0 0 0 0 -1.1923 -0.7380 0.0300 O 0 0 0 0 0 0 -1.1643 -2.1571 0.0250 C 0 0 0 0 0 0 7.2970 -0.8258 -3.0610 H 0 0 0 0 0 0 6.5447 -0.4575 -4.6086 H 0 0 0 0 0 0 8.2985 -0.4151 -4.4505 H 0 0 0 0 0 0 8.1356 1.5188 -2.9018 H 0 0 0 0 0 0 7.3615 3.2638 -4.5016 H 0 0 0 0 0 0 8.3746 2.0587 -5.2902 H 0 0 0 0 0 0 6.6289 2.0218 -5.5096 H 0 0 0 0 0 0 2.0787 1.5823 -2.2834 H 0 0 0 0 0 0 6.2965 3.4735 2.2637 H 0 0 0 0 0 0 5.6196 4.0351 0.7500 H 0 0 0 0 0 0 7.7738 1.4765 -0.9868 H 0 0 0 0 0 0 3.4126 -0.4355 0.0090 H 0 0 0 0 0 0 1.3618 -1.7683 0.0088 H 0 0 0 0 0 0 1.1132 3.1915 0.0647 H 0 0 0 0 0 0 -0.9645 3.7436 1.0123 H 0 0 0 0 0 0 -0.9821 3.8037 -0.7682 H 0 0 0 0 0 0 -2.4817 3.6142 0.1315 H 0 0 0 0 0 0 -0.6736 -2.5433 -0.8694 H 0 0 0 0 0 0 -0.6650 -2.5494 0.9119 H 0 0 0 0 0 0 -2.1864 -2.5357 0.0286 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 4 1 0 0 0 2 30 1 0 0 0 3 31 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 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 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 2 0 0 0 14 16 1 0 0 0 16 37 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 39 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02497062 > 10_R_12_6_17_11 > -4.75353 > 0.00011988 > 1 > 10_R_12_6_17_11 > 10_R_12_6_17_11 > ZINC02497062-278 $$$$ ZINC02499788 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4322 8.4702 4.9349 C 0 0 0 0 0 0 -0.9246 7.4752 3.8801 C 0 0 0 0 0 0 -1.7915 6.2013 3.7471 C 0 0 2 0 0 0 -2.8237 6.5237 3.6023 H 0 0 0 0 0 0 -1.7761 5.3491 5.0345 C 0 0 0 0 0 0 -1.3592 5.3732 2.5282 C 0 0 0 0 0 0 -2.2998 5.3632 1.3098 C 0 0 0 0 0 0 -3.3605 5.9751 1.2629 O 0 0 0 0 0 0 -1.8631 4.6208 0.2743 N 0 0 0 0 0 0 -2.4559 4.5966 -0.5405 H 0 0 0 0 0 0 -0.6405 3.9085 0.2875 C 0 0 0 0 0 0 -0.1960 3.1366 -0.8050 C 0 0 0 0 0 0 1.0392 2.4615 -0.7007 C 0 0 0 0 0 0 1.8079 2.5785 0.4819 C 0 0 0 0 0 0 0.1511 3.9881 1.4553 C 0 0 0 0 0 0 -0.2415 4.7367 2.5679 N 0 0 0 0 0 0 3.0023 1.9658 0.6710 N 0 0 0 0 0 0 3.1540 1.0094 1.7696 C 0 0 0 0 0 0 3.0955 -0.4358 1.2390 C 0 0 0 0 0 0 4.1420 -0.6655 0.1354 C 0 0 0 0 0 0 4.0420 0.4158 -0.9554 C 0 0 0 0 0 0 4.0785 1.8276 -0.3266 C 0 0 1 0 0 0 5.0082 1.9022 0.2408 H 0 0 0 0 0 0 4.1322 2.9799 -1.3579 C 0 0 0 0 0 0 5.4568 3.0808 -2.1294 C 0 0 0 0 0 0 5.3467 4.1775 -3.0080 O 0 0 0 0 0 0 -2.4666 8.7586 4.7444 H 0 0 0 0 0 0 -1.3779 8.0582 5.9425 H 0 0 0 0 0 0 -0.8320 9.3807 4.9271 H 0 0 0 0 0 0 0.1084 7.2057 4.1060 H 0 0 0 0 0 0 -0.8971 7.9938 2.9200 H 0 0 0 0 0 0 -2.2087 5.8903 5.8759 H 0 0 0 0 0 0 -2.3618 4.4371 4.9128 H 0 0 0 0 0 0 -0.7630 5.0594 5.3161 H 0 0 0 0 0 0 -0.7862 3.0567 -1.7066 H 0 0 0 0 0 0 1.3783 1.8553 -1.5280 H 0 0 0 0 0 0 4.1049 1.1879 2.2739 H 0 0 0 0 0 0 2.3772 1.1530 2.5224 H 0 0 0 0 0 0 2.0983 -0.6465 0.8492 H 0 0 0 0 0 0 3.2565 -1.1408 2.0564 H 0 0 0 0 0 0 4.0193 -1.6579 -0.3018 H 0 0 0 0 0 0 5.1413 -0.6491 0.5742 H 0 0 0 0 0 0 3.1283 0.2744 -1.5332 H 0 0 0 0 0 0 4.8663 0.2827 -1.6568 H 0 0 0 0 0 0 3.3241 2.8898 -2.0826 H 0 0 0 0 0 0 3.9790 3.9300 -0.8422 H 0 0 0 0 0 0 6.2976 3.2371 -1.4512 H 0 0 0 0 0 0 5.6586 2.1790 -2.7087 H 0 0 0 0 0 0 6.1614 4.2918 -3.4812 H 0 0 0 0 0 0 1.3199 3.3255 1.4987 N 0 3 0 0 0 0 1.8695 3.4248 2.3540 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 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 16 2 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 11 1 0 0 0 11 15 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 17 1 0 0 0 14 50 2 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 17 22 1 0 0 0 17 18 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 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 24 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 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02499788 > 3_S_6_2_5_4 > 22_S_17_24_21_23 > 54.4194 > 0.000109505 > 1 > 3_S_6_2_5_4 > 22_S_17_24_21_23 > 3_S_6_2_5_4 > 22_S_17_24_21_23 > ZINC02499788-279 $$$$ ZINC02499788 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.2413 8.4091 4.9624 C 0 0 0 0 0 0 -0.7789 7.3773 3.9226 C 0 0 0 0 0 0 -1.7672 6.2109 3.7098 C 0 0 2 0 0 0 -2.7465 6.6552 3.5383 H 0 0 0 0 0 0 -1.9095 5.3093 4.9497 C 0 0 0 0 0 0 -1.3923 5.3911 2.4749 C 0 0 0 0 0 0 -2.2199 5.3001 1.3198 C 0 0 0 0 0 0 -3.4151 5.9419 1.2322 O 0 0 0 0 0 0 -1.8490 4.5650 0.2481 N 0 0 0 0 0 0 -3.6376 6.4756 1.9782 H 0 0 0 0 0 0 -0.6651 3.9211 0.3057 C 0 0 0 0 0 0 -0.2001 3.1333 -0.7649 C 0 0 0 0 0 0 1.0427 2.4728 -0.6683 C 0 0 0 0 0 0 1.8181 2.6158 0.5040 C 0 0 0 0 0 0 0.1524 4.0204 1.4629 C 0 0 0 0 0 0 -0.2009 4.7462 2.5399 N 0 0 0 0 0 0 3.0200 2.0169 0.6930 N 0 0 0 0 0 0 3.1843 1.0680 1.7965 C 0 0 0 0 0 0 3.1182 -0.3808 1.2768 C 0 0 0 0 0 0 4.1533 -0.6195 0.1643 C 0 0 0 0 0 0 4.0443 0.4544 -0.9329 C 0 0 0 0 0 0 4.0867 1.8705 -0.3140 C 0 0 1 0 0 0 5.0221 1.9481 0.2435 H 0 0 0 0 0 0 4.1314 3.0167 -1.3523 C 0 0 0 0 0 0 5.4455 3.1062 -2.1431 C 0 0 0 0 0 0 5.3349 4.2096 -3.0128 O 0 0 0 0 0 0 -2.2197 8.8202 4.7116 H 0 0 0 0 0 0 -1.3032 7.9782 5.9618 H 0 0 0 0 0 0 -0.5405 9.2430 5.0154 H 0 0 0 0 0 0 0.2039 6.9924 4.1986 H 0 0 0 0 0 0 -0.6406 7.8999 2.9748 H 0 0 0 0 0 0 -2.2669 5.8671 5.8151 H 0 0 0 0 0 0 -2.6239 4.5056 4.7691 H 0 0 0 0 0 0 -0.9584 4.8515 5.2230 H 0 0 0 0 0 0 -0.8065 3.0397 -1.6543 H 0 0 0 0 0 0 1.3754 1.8607 -1.4941 H 0 0 0 0 0 0 4.1418 1.2486 2.2878 H 0 0 0 0 0 0 2.4175 1.2174 2.5582 H 0 0 0 0 0 0 2.1170 -0.5936 0.8986 H 0 0 0 0 0 0 3.2871 -1.0805 2.0972 H 0 0 0 0 0 0 4.0249 -1.6147 -0.2649 H 0 0 0 0 0 0 5.1570 -0.6018 0.5929 H 0 0 0 0 0 0 3.1264 0.3086 -1.5028 H 0 0 0 0 0 0 4.8629 0.3163 -1.6400 H 0 0 0 0 0 0 3.3124 2.9281 -2.0650 H 0 0 0 0 0 0 3.9911 3.9701 -0.8392 H 0 0 0 0 0 0 6.2986 3.2487 -1.4775 H 0 0 0 0 0 0 5.6271 2.2054 -2.7308 H 0 0 0 0 0 0 6.1385 4.3105 -3.5074 H 0 0 0 0 0 0 1.3293 3.3726 1.5097 N 0 3 0 0 0 0 1.8730 3.4997 2.3628 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 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 15 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 17 1 0 0 0 14 50 2 0 0 0 15 50 1 0 0 0 15 16 2 0 0 0 17 22 1 0 0 0 17 18 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 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 24 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 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02499788 > 3_S_6_2_5_4 > 22_S_17_24_21_23 > 32.5963 > 6.4638e-05 > 1 > 3_S_6_2_5_4 > 22_S_17_24_21_23 > 3_S_6_2_5_4 > 22_S_17_24_21_23 > ZINC02499788-280 $$$$ ZINC02499815 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.7232 2.9067 1.3170 C 0 0 0 0 0 0 -4.2611 2.4372 1.2736 C 0 0 0 0 0 0 -3.7181 2.1994 -0.1549 C 0 0 1 0 0 0 -4.4191 1.5359 -0.6635 H 0 0 0 0 0 0 -3.6688 3.5011 -0.9838 C 0 0 0 0 0 0 -2.3424 1.5186 -0.1082 C 0 0 0 0 0 0 -2.2713 0.0378 -0.5228 C 0 0 0 0 0 0 -1.0382 -0.5003 -0.4591 N 0 0 0 0 0 0 0.1055 0.2205 -0.0411 C 0 0 0 0 0 0 1.3894 -0.3566 0.0245 C 0 0 0 0 0 0 2.4716 0.4413 0.4552 C 0 0 0 0 0 0 2.2554 1.7966 0.8078 C 0 0 0 0 0 0 -0.0701 1.5743 0.3215 C 0 0 0 0 0 0 -1.3197 2.1979 0.2778 N 0 0 0 0 0 0 3.2461 2.6260 1.2234 N 0 0 0 0 0 0 4.5088 2.1588 1.7994 C 0 0 0 0 0 0 5.6651 2.3384 0.8015 C 0 0 0 0 0 0 5.7631 3.8030 0.3448 C 0 0 0 0 0 0 4.4030 4.3143 -0.1795 C 0 0 1 0 0 0 4.1493 3.7464 -1.0771 H 0 0 0 0 0 0 3.2991 4.0483 0.8669 C 0 0 0 0 0 0 4.4651 5.8006 -0.5792 C 0 0 0 0 0 0 5.3330 5.9350 -1.6828 O 0 0 0 0 0 0 -3.2435 -0.6173 -0.8790 O 0 0 0 0 0 0 -5.8485 3.8906 0.8648 H 0 0 0 0 0 0 -6.3803 2.2102 0.7947 H 0 0 0 0 0 0 -6.0753 2.9789 2.3466 H 0 0 0 0 0 0 -4.1931 1.5089 1.8438 H 0 0 0 0 0 0 -3.6346 3.1598 1.7991 H 0 0 0 0 0 0 -4.6655 3.9159 -1.1339 H 0 0 0 0 0 0 -3.0634 4.2676 -0.4985 H 0 0 0 0 0 0 -3.2498 3.3237 -1.9751 H 0 0 0 0 0 0 1.5496 -1.3888 -0.2523 H 0 0 0 0 0 0 3.4587 0.0025 0.4865 H 0 0 0 0 0 0 4.7128 2.7382 2.7014 H 0 0 0 0 0 0 4.4405 1.1222 2.1293 H 0 0 0 0 0 0 5.5186 1.6933 -0.0661 H 0 0 0 0 0 0 6.6072 2.0295 1.2575 H 0 0 0 0 0 0 6.5266 3.8968 -0.4297 H 0 0 0 0 0 0 6.0978 4.4257 1.1759 H 0 0 0 0 0 0 2.3434 4.3951 0.4740 H 0 0 0 0 0 0 3.4880 4.6328 1.7686 H 0 0 0 0 0 0 3.4786 6.1689 -0.8657 H 0 0 0 0 0 0 4.8174 6.4199 0.2477 H 0 0 0 0 0 0 5.4110 6.8498 -1.9202 H 0 0 0 0 0 0 -0.9588 -1.4695 -0.7248 H 0 0 0 0 0 0 0.9965 2.2874 0.7222 N 0 3 0 0 0 0 0.8169 3.2563 0.9883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 14 2 0 0 0 7 8 1 0 0 0 7 24 2 0 0 0 8 46 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 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 15 1 0 0 0 12 47 1 0 0 0 13 47 2 0 0 0 13 14 1 0 0 0 15 21 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 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 1 0 0 0 19 21 1 0 0 0 19 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 45 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02499815 > 3_R_6_2_5_4 > 19_S_22_21_18_20 > 45.0238 > 5.274e-05 > 1 > 3_R_6_2_5_4 > 19_S_22_21_18_20 > 3_R_6_2_5_4 > 19_S_22_21_18_20 > ZINC02499815-281 $$$$ ZINC02499815 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.5847 3.0606 1.3364 C 0 0 0 0 0 0 -4.1277 2.5833 1.2413 C 0 0 0 0 0 0 -3.6922 2.1684 -0.1803 C 0 0 1 0 0 0 -4.4464 1.4756 -0.5506 H 0 0 0 0 0 0 -3.6621 3.3486 -1.1685 C 0 0 0 0 0 0 -2.3480 1.4406 -0.1532 C 0 0 0 0 0 0 -2.1930 0.0769 -0.5325 C 0 0 0 0 0 0 -0.9856 -0.5290 -0.4913 N 0 0 0 0 0 0 0.0708 0.2005 -0.0776 C 0 0 0 0 0 0 1.3647 -0.3487 -0.0033 C 0 0 0 0 0 0 2.4457 0.4445 0.4363 C 0 0 0 0 0 0 2.2229 1.7937 0.7982 C 0 0 0 0 0 0 -0.0963 1.5592 0.2992 C 0 0 0 0 0 0 -1.2903 2.1793 0.2658 N 0 0 0 0 0 0 3.2090 2.6235 1.2260 N 0 0 0 0 0 0 4.4810 2.1545 1.7807 C 0 0 0 0 0 0 5.6236 2.3528 0.7707 C 0 0 0 0 0 0 5.7105 3.8245 0.3345 C 0 0 0 0 0 0 4.3416 4.3404 -0.1618 C 0 0 1 0 0 0 4.0773 3.7874 -1.0657 H 0 0 0 0 0 0 3.2534 4.0526 0.8953 C 0 0 0 0 0 0 4.3946 5.8337 -0.5363 C 0 0 0 0 0 0 5.2429 5.9877 -1.6522 O 0 0 0 0 0 0 -3.2400 -0.6830 -0.9503 O 0 0 0 0 0 0 -5.7488 3.9782 0.7714 H 0 0 0 0 0 0 -6.2786 2.3067 0.9633 H 0 0 0 0 0 0 -5.8549 3.2690 2.3723 H 0 0 0 0 0 0 -4.0143 1.7275 1.9087 H 0 0 0 0 0 0 -3.4619 3.3558 1.6287 H 0 0 0 0 0 0 -4.6408 3.8178 -1.2666 H 0 0 0 0 0 0 -2.9581 4.1186 -0.8514 H 0 0 0 0 0 0 -3.3642 3.0178 -2.1640 H 0 0 0 0 0 0 1.5177 -1.3794 -0.2897 H 0 0 0 0 0 0 3.4313 0.0017 0.4657 H 0 0 0 0 0 0 4.6943 2.7230 2.6876 H 0 0 0 0 0 0 4.4226 1.1135 2.0985 H 0 0 0 0 0 0 5.4684 1.7199 -0.1044 H 0 0 0 0 0 0 6.5727 2.0408 1.2097 H 0 0 0 0 0 0 6.4623 3.9323 -0.4496 H 0 0 0 0 0 0 6.0561 4.4354 1.1700 H 0 0 0 0 0 0 2.2915 4.4056 0.5240 H 0 0 0 0 0 0 3.4553 4.6208 1.8047 H 0 0 0 0 0 0 3.4029 6.2057 -0.7996 H 0 0 0 0 0 0 4.7606 6.4393 0.2948 H 0 0 0 0 0 0 5.3199 6.9067 -1.8733 H 0 0 0 0 0 0 -4.0741 -0.2415 -0.9655 H 0 0 0 0 0 0 0.9637 2.2766 0.7097 N 0 3 0 0 0 0 0.7644 3.2389 0.9778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 15 1 0 0 0 12 47 2 0 0 0 13 47 1 0 0 0 13 14 2 0 0 0 15 21 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 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 1 0 0 0 19 21 1 0 0 0 19 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 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02499815 > 3_R_6_2_5_4 > 19_S_22_21_18_20 > 23.1889 > 5.65218e-05 > 1 > 3_R_6_2_5_4 > 19_S_22_21_18_20 > 3_R_6_2_5_4 > 19_S_22_21_18_20 > ZINC02499815-282 $$$$ ZINC02503471 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.8610 1.3336 -0.0844 C 0 0 0 0 0 0 -0.4133 0.9001 -0.0378 C 0 0 0 0 0 0 -0.0502 -0.4518 0.0223 C 0 0 0 0 0 0 1.3239 -0.7194 0.0656 C 0 0 0 0 0 0 2.2379 0.2656 0.0477 N 0 0 0 0 0 0 1.7878 1.5149 -0.0090 C 0 0 0 0 0 0 0.5085 1.8717 -0.0511 N 0 0 0 0 0 0 2.7894 2.4426 -0.0211 N 0 0 0 0 0 0 2.7959 3.7855 -0.0743 C 0 0 0 0 0 0 1.8024 4.5134 -0.1317 O 0 0 0 0 0 0 4.1921 4.4188 -0.0638 C 0 0 0 0 0 0 4.1041 5.8814 -0.0289 N 0 0 0 0 0 0 4.1537 6.6031 1.0947 C 0 0 0 0 0 0 4.2047 6.1488 2.2375 O 0 0 0 0 0 0 4.2343 8.1041 0.8016 C 0 0 1 0 0 0 3.4322 8.6289 1.3212 H 0 0 0 0 0 0 5.6201 8.6301 1.2670 C 0 0 0 0 0 0 6.1463 9.8053 0.4364 C 0 0 0 0 0 0 6.1946 9.4209 -1.0447 C 0 0 0 0 0 0 4.7765 9.1579 -1.5614 C 0 0 0 0 0 0 3.9847 8.1226 -0.7256 C 0 0 1 0 0 0 2.9249 8.3186 -0.8965 H 0 0 0 0 0 0 4.1579 6.6578 -1.1127 C 0 0 0 0 0 0 4.3129 6.2754 -2.2725 O 0 0 0 0 0 0 1.8519 -2.1351 0.1270 C 0 0 0 0 0 0 -2.2866 1.3240 0.9185 H 0 0 0 0 0 0 -1.9502 2.3444 -0.4845 H 0 0 0 0 0 0 -2.4426 0.6647 -0.7180 H 0 0 0 0 0 0 -0.7891 -1.2395 0.0344 H 0 0 0 0 0 0 3.6931 2.0092 0.0200 H 0 0 0 0 0 0 4.7487 4.0503 0.7997 H 0 0 0 0 0 0 4.7390 4.0889 -0.9488 H 0 0 0 0 0 0 5.5597 8.9201 2.3171 H 0 0 0 0 0 0 6.3677 7.8345 1.2299 H 0 0 0 0 0 0 5.5144 10.6834 0.5793 H 0 0 0 0 0 0 7.1434 10.0826 0.7814 H 0 0 0 0 0 0 6.6537 10.2235 -1.6236 H 0 0 0 0 0 0 6.8212 8.5392 -1.1890 H 0 0 0 0 0 0 4.2250 10.0988 -1.5571 H 0 0 0 0 0 0 4.8170 8.8515 -2.6082 H 0 0 0 0 0 0 2.0196 -2.5150 -0.8805 H 0 0 0 0 0 0 2.7960 -2.1723 0.6709 H 0 0 0 0 0 0 1.1435 -2.7912 0.6322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 25 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 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 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 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 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 19 38 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 23 1 0 0 0 23 24 2 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02503471 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -116.17 > 0.00010735 > 1 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC02503471-283 $$$$ ZINC02522689 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.4258 -2.0258 -5.1114 C 0 0 0 0 0 0 1.8203 -3.3477 -4.4737 C 0 0 0 0 0 0 1.3558 -4.4141 -4.8696 O 0 0 0 0 0 0 2.6799 -3.1848 -3.4596 O 0 0 0 0 0 0 3.2064 -4.3135 -2.7680 C 0 0 2 0 0 0 2.6739 -5.2244 -3.0460 H 0 0 0 0 0 0 3.1025 -4.1592 -1.2253 C 0 0 2 0 0 0 3.4573 -5.1252 -0.8601 H 0 0 0 0 0 0 1.6467 -4.0628 -0.7139 C 0 0 0 0 0 0 1.0550 -2.6494 -0.8033 C 0 0 0 0 0 0 1.9573 -1.6040 -0.1262 C 0 0 2 0 0 0 1.9782 -1.8315 0.9381 H 0 0 0 0 0 0 1.4053 -0.1789 -0.3218 C 0 0 1 0 0 0 1.4711 0.0083 -1.3979 H 0 0 0 0 0 0 -0.0483 0.1552 0.0454 C 0 0 0 0 0 0 -0.0900 1.6977 0.0084 C 0 0 0 0 0 0 1.3742 2.1086 0.1295 C 0 0 0 0 0 0 1.7843 3.2629 0.0404 O 0 0 0 0 0 0 2.2522 0.8876 0.3898 C 0 0 2 0 0 0 3.6430 0.9021 -0.2694 C 0 0 0 0 0 0 4.3024 -0.4949 -0.1720 C 0 0 0 0 0 0 3.4055 -1.6539 -0.7107 C 0 0 1 0 0 0 3.3074 -1.4429 -1.7757 H 0 0 0 0 0 0 4.0496 -3.0785 -0.5992 C 0 0 2 0 0 0 5.4000 -3.0918 -1.3198 C 0 0 0 0 0 0 5.6894 -3.7418 -2.4627 C 0 0 0 0 0 0 4.6657 -4.4930 -3.1962 C 0 0 0 0 0 0 4.9433 -5.2271 -4.1419 O 0 0 0 0 0 0 4.3259 -3.4590 0.8768 C 0 0 0 0 0 0 2.3625 0.7150 1.9282 C 0 0 0 0 0 0 2.2841 -1.5816 -5.6145 H 0 0 0 0 0 0 0.6351 -2.1819 -5.8450 H 0 0 0 0 0 0 1.0656 -1.3320 -4.3524 H 0 0 0 0 0 0 1.6107 -4.3878 0.3262 H 0 0 0 0 0 0 1.0127 -4.7628 -1.2600 H 0 0 0 0 0 0 0.0711 -2.6500 -0.3331 H 0 0 0 0 0 0 0.8827 -2.3757 -1.8430 H 0 0 0 0 0 0 -0.2952 -0.2137 1.0415 H 0 0 0 0 0 0 -0.7578 -0.2838 -0.6566 H 0 0 0 0 0 0 -0.4807 2.0637 -0.9409 H 0 0 0 0 0 0 -0.6856 2.1169 0.8190 H 0 0 0 0 0 0 4.2787 1.6523 0.2033 H 0 0 0 0 0 0 3.5596 1.1978 -1.3166 H 0 0 0 0 0 0 4.5774 -0.6777 0.8648 H 0 0 0 0 0 0 5.2423 -0.4578 -0.7220 H 0 0 0 0 0 0 6.2012 -2.5546 -0.8330 H 0 0 0 0 0 0 6.6846 -3.7142 -2.8798 H 0 0 0 0 0 0 4.7563 -4.4584 0.9525 H 0 0 0 0 0 0 5.0373 -2.7850 1.3524 H 0 0 0 0 0 0 3.4244 -3.4577 1.4875 H 0 0 0 0 0 0 2.8275 -0.2245 2.2199 H 0 0 0 0 0 0 2.9676 1.5137 2.3592 H 0 0 0 0 0 0 1.3912 0.7540 2.4223 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 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 9 1 0 0 0 9 10 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 10 37 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 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 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 30 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 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 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 2 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 30 53 1 0 0 0 M END > ZINC02522689 > 5_R_4_27_7_6 > 7_R_5_24_9_8 > 11_S_13_22_10_12 > 13_R_19_11_15_14 > 19_R_17_13_20_30 > 22_R_24_11_21_23 > 24_S_7_22_25_29 > 31.2622 > 6.79092e-05 > 1 > 5_R_4_27_7_6 > 7_R_5_24_9_8 > 11_S_13_22_10_12 > 13_R_19_11_15_14 > 19_R_17_13_20_30 > 22_R_24_11_21_23 > 24_S_7_22_25_29 > 5_R_4_27_7_6 > 7_R_5_24_9_8 > 11_S_13_22_10_12 > 13_R_19_11_15_14 > 19_R_17_13_20_30 > 22_R_24_11_21_23 > 24_S_7_22_25_29 > ZINC02522689-284 $$$$ ZINC02543471 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.8310 6.5026 -1.2848 C 0 0 0 0 0 0 4.6253 5.3987 -0.2341 C 0 0 0 0 0 0 5.2850 5.7764 1.1027 C 0 0 0 0 0 0 3.1292 5.1202 -0.0347 C 0 0 0 0 0 0 2.3998 6.0192 0.3770 O 0 0 0 0 0 0 2.7178 3.8724 -0.3172 N 0 0 0 0 0 0 1.4114 3.3182 -0.2401 C 0 0 0 0 0 0 1.3174 1.9019 -0.1722 C 0 0 0 0 0 0 0.0647 1.2513 -0.1109 C 0 0 0 0 0 0 -1.0834 2.0552 -0.1290 C 0 0 0 0 0 0 -1.0142 3.4546 -0.2087 C 0 0 0 0 0 0 0.2291 4.1073 -0.2691 C 0 0 0 0 0 0 -2.3844 4.0510 -0.2207 C 0 0 0 0 0 0 -2.6798 5.2416 -0.2970 O 0 0 0 0 0 0 -3.2721 2.8723 -0.1346 C 0 0 0 0 0 0 -2.4850 1.7360 -0.0842 C 0 0 0 0 0 0 -3.1646 0.6191 -0.0095 N 0 0 0 0 0 0 -4.4583 1.0697 -0.0063 N 0 0 0 0 0 0 -4.5818 2.4784 -0.0840 C 0 0 0 0 0 0 -5.8931 3.2545 -0.0863 C 0 0 0 0 0 0 -6.5637 3.1932 1.3010 C 0 0 0 0 0 0 -5.6789 4.7488 -0.3953 C 0 0 0 0 0 0 -6.8679 2.7302 -1.1617 C 0 0 0 0 0 0 -5.4769 0.0352 0.0491 C 0 0 0 0 0 0 4.3997 7.4492 -0.9547 H 0 0 0 0 0 0 5.8903 6.6706 -1.4788 H 0 0 0 0 0 0 4.3590 6.2404 -2.2325 H 0 0 0 0 0 0 5.1060 4.4915 -0.6023 H 0 0 0 0 0 0 6.3590 5.9211 0.9859 H 0 0 0 0 0 0 4.8671 6.7016 1.5031 H 0 0 0 0 0 0 5.1358 4.9984 1.8523 H 0 0 0 0 0 0 3.4500 3.2304 -0.5711 H 0 0 0 0 0 0 2.2123 1.2972 -0.1583 H 0 0 0 0 0 0 -0.0170 0.1754 -0.0524 H 0 0 0 0 0 0 0.2504 5.1853 -0.3418 H 0 0 0 0 0 0 -5.9033 3.5934 2.0716 H 0 0 0 0 0 0 -7.4827 3.7799 1.3251 H 0 0 0 0 0 0 -6.8278 2.1830 1.6026 H 0 0 0 0 0 0 -5.1656 4.8943 -1.3466 H 0 0 0 0 0 0 -6.6243 5.2891 -0.4554 H 0 0 0 0 0 0 -5.0963 5.2398 0.3839 H 0 0 0 0 0 0 -7.2202 1.7220 -0.9590 H 0 0 0 0 0 0 -7.7604 3.3535 -1.2279 H 0 0 0 0 0 0 -6.4006 2.7264 -2.1474 H 0 0 0 0 0 0 -5.8628 -0.1511 -0.9529 H 0 0 0 0 0 0 -5.0512 -0.8950 0.4283 H 0 0 0 0 0 0 -6.2922 0.3174 0.7087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 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 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 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 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 18 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 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 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC02543471 > 30.0901 > 6.60016e-05 > 1 > ZINC02543471-285 $$$$ ZINC02557303 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.3651 2.5776 -0.5585 C 0 0 0 0 0 0 3.7306 3.9600 -0.6468 C 0 0 0 0 0 0 4.4240 4.9264 -0.3336 O 0 0 0 0 0 0 2.3281 4.1129 -1.1048 C 0 0 0 0 0 0 1.7834 5.3074 -1.3774 C 0 0 0 0 0 0 0.3005 5.2065 -1.6528 C 0 0 0 0 0 0 0.0056 3.8429 -1.0034 C 0 0 2 0 0 0 -0.0468 4.0827 0.0630 H 0 0 0 0 0 0 1.2879 3.0021 -1.2107 C 0 0 2 0 0 0 1.2648 1.8933 -0.1346 C 0 0 0 0 0 0 -0.0212 1.0563 -0.2559 C 0 0 0 0 0 0 0.0618 -0.1690 -0.3061 O 0 0 0 0 0 0 -1.3732 1.8345 -0.3126 C 0 0 1 0 0 0 -1.4479 2.2625 0.6874 H 0 0 0 0 0 0 -1.2877 3.0583 -1.2936 C 0 0 1 0 0 0 -1.2615 2.7070 -2.3234 H 0 0 0 0 0 0 -2.5280 3.9578 -1.1621 C 0 0 0 0 0 0 -3.8187 3.1592 -1.3665 C 0 0 0 0 0 0 -3.8951 1.9879 -0.3719 C 0 0 2 0 0 0 -3.8243 2.4407 0.6193 H 0 0 0 0 0 0 -2.6936 0.9941 -0.5037 C 0 0 2 0 0 0 -2.8652 -0.0532 0.6393 C 0 0 0 0 0 0 -4.2329 -0.7654 0.6439 C 0 0 0 0 0 0 -5.4081 0.2209 0.6828 C 0 0 2 0 0 0 -6.3446 -0.3214 0.5423 H 0 0 0 0 0 0 -5.2749 1.2958 -0.4073 C 0 0 0 0 0 0 -5.4604 0.8435 1.9511 O 0 0 0 0 0 0 -2.6949 0.2658 -1.8777 C 0 0 0 0 0 0 1.3937 2.3998 -2.6414 C 0 0 0 0 0 0 4.0464 1.9430 -1.3829 H 0 0 0 0 0 0 5.4507 2.6652 -0.5992 H 0 0 0 0 0 0 4.0988 2.1006 0.3839 H 0 0 0 0 0 0 2.3088 6.2524 -1.3577 H 0 0 0 0 0 0 -0.2541 6.0160 -1.1765 H 0 0 0 0 0 0 0.1072 5.2199 -2.7260 H 0 0 0 0 0 0 1.3083 2.3195 0.8676 H 0 0 0 0 0 0 2.1162 1.2227 -0.2397 H 0 0 0 0 0 0 -2.5444 4.4294 -0.1783 H 0 0 0 0 0 0 -2.4860 4.7682 -1.8907 H 0 0 0 0 0 0 -4.6717 3.8233 -1.2211 H 0 0 0 0 0 0 -3.8873 2.8011 -2.3937 H 0 0 0 0 0 0 -2.7278 0.4390 1.6031 H 0 0 0 0 0 0 -2.0997 -0.8252 0.5908 H 0 0 0 0 0 0 -4.2874 -1.4522 1.4891 H 0 0 0 0 0 0 -4.3197 -1.3938 -0.2424 H 0 0 0 0 0 0 -6.0656 2.0359 -0.2775 H 0 0 0 0 0 0 -5.4483 0.8514 -1.3868 H 0 0 0 0 0 0 -5.5681 0.1787 2.6143 H 0 0 0 0 0 0 -2.5567 0.9470 -2.7146 H 0 0 0 0 0 0 -1.8992 -0.4759 -1.9400 H 0 0 0 0 0 0 -3.6228 -0.2685 -2.0695 H 0 0 0 0 0 0 0.6336 1.6487 -2.8544 H 0 0 0 0 0 0 1.3020 3.1678 -3.4102 H 0 0 0 0 0 0 2.3545 1.9105 -2.7970 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 9 1 0 0 0 4 5 2 0 0 0 5 6 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 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 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 21 1 0 0 0 13 15 1 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 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 28 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 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 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 29 54 1 0 0 0 M END > ZINC02557303 > 7_S_9_15_6_8 > 9_S_4_7_10_29 > 13_S_11_21_15_14 > 15_S_13_7_17_16 > 19_S_21_26_18_20 > 21_S_13_19_22_28 > 24_R_27_26_23_25 > 55.1018 > 0.000109775 > 1 > 7_S_9_15_6_8 > 9_S_4_7_10_29 > 13_S_11_21_15_14 > 15_S_13_7_17_16 > 19_S_21_26_18_20 > 21_S_13_19_22_28 > 24_R_27_26_23_25 > 7_S_9_15_6_8 > 9_S_4_7_10_29 > 13_S_11_21_15_14 > 15_S_13_7_17_16 > 19_S_21_26_18_20 > 21_S_13_19_22_28 > 24_R_27_26_23_25 > ZINC02557303-286 $$$$ ZINC02563206 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.8526 1.8998 0.0848 C 0 0 0 0 0 0 0.1831 2.0492 1.4446 C 0 0 0 0 0 0 0.2677 1.1311 2.2604 O 0 0 0 0 0 0 -0.5118 3.3641 1.7439 C 0 0 1 0 0 0 0.2210 4.5753 2.2215 C 0 0 1 0 0 0 1.2845 4.5371 2.4490 H 0 0 0 0 0 0 -0.1356 4.4237 0.8359 O 0 0 0 0 0 0 -0.7147 5.4407 3.0461 C 0 0 0 0 0 0 -2.0962 4.8846 2.6454 C 0 0 1 0 0 0 -2.2322 5.2975 1.6413 H 0 0 0 0 0 0 -1.9131 3.3688 2.3929 C 0 0 1 0 0 0 -3.1046 2.8550 1.5139 C 0 0 1 0 0 0 -3.3410 1.8352 1.8217 H 0 0 0 0 0 0 -4.4025 3.7148 1.6366 C 0 0 0 0 0 0 -4.5689 4.3321 3.0495 C 0 0 1 0 0 0 -4.4588 3.4852 3.7147 H 0 0 0 0 0 0 -3.4060 5.3305 3.3375 C 0 0 1 0 0 0 -3.6318 6.2749 2.8453 H 0 0 0 0 0 0 -3.3417 5.6726 4.8320 C 0 0 0 0 0 0 -4.6926 6.2672 5.2814 C 0 0 0 0 0 0 -5.9067 5.3617 4.9474 C 0 0 1 0 0 0 -6.8062 5.9446 5.1541 H 0 0 0 0 0 0 -5.9590 4.9397 3.4355 C 0 0 2 0 0 0 -7.1317 3.9349 3.2415 C 0 0 0 0 0 0 -7.1111 2.7319 4.1979 C 0 0 0 0 0 0 -7.1048 3.1868 5.6625 C 0 0 1 0 0 0 -6.9973 2.3171 6.3129 H 0 0 0 0 0 0 -5.9504 4.1615 5.9300 C 0 0 0 0 0 0 -8.3314 3.8114 5.9836 O 0 0 0 0 0 0 -6.3069 6.1614 2.5481 C 0 0 0 0 0 0 -2.7674 2.7759 0.1440 O 0 0 0 0 0 0 -1.8467 2.5884 3.7406 C 0 0 0 0 0 0 1.1661 0.8691 -0.0766 H 0 0 0 0 0 0 1.7246 2.5495 0.0228 H 0 0 0 0 0 0 0.1525 2.1815 -0.7017 H 0 0 0 0 0 0 -0.5972 6.4952 2.7958 H 0 0 0 0 0 0 -0.5073 5.2983 4.1067 H 0 0 0 0 0 0 -4.3883 4.5264 0.9073 H 0 0 0 0 0 0 -5.2518 3.0886 1.3719 H 0 0 0 0 0 0 -2.5526 6.4018 5.0171 H 0 0 0 0 0 0 -3.0900 4.7949 5.4250 H 0 0 0 0 0 0 -4.8276 7.2397 4.8077 H 0 0 0 0 0 0 -4.6648 6.4739 6.3519 H 0 0 0 0 0 0 -8.0745 4.4599 3.4038 H 0 0 0 0 0 0 -7.1885 3.5871 2.2116 H 0 0 0 0 0 0 -6.2352 2.1139 4.0003 H 0 0 0 0 0 0 -7.9727 2.0918 4.0059 H 0 0 0 0 0 0 -5.0156 3.6045 5.8880 H 0 0 0 0 0 0 -6.0220 4.5284 6.9547 H 0 0 0 0 0 0 -9.0353 3.1939 5.8548 H 0 0 0 0 0 0 -6.3192 5.8958 1.4911 H 0 0 0 0 0 0 -7.2955 6.5534 2.7897 H 0 0 0 0 0 0 -5.6215 6.9975 2.6641 H 0 0 0 0 0 0 -3.5052 2.4311 -0.3361 H 0 0 0 0 0 0 -0.9352 2.8246 4.2900 H 0 0 0 0 0 0 -2.6636 2.7882 4.4237 H 0 0 0 0 0 0 -1.8466 1.5105 3.5795 H 0 0 0 0 0 0 1 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 7 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 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 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 31 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 23 1 0 0 0 15 17 1 0 0 0 17 18 1 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 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 30 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 27 1 0 0 0 26 28 1 0 0 0 26 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 30 53 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 END > ZINC02563206 > 4_R_7_2_5_11 > 5_S_7_4_8_6 > 9_R_11_17_8_10 > 11_S_4_12_9_32 > 12_R_31_11_14_13 > 15_S_23_17_14_16 > 17_R_9_15_19_18 > 21_R_23_28_20_22 > 23_S_15_21_24_30 > 26_S_29_28_25_27 > 81.3891 > 9.91339e-05 > 1 > 4_R_7_2_5_11 > 5_S_7_4_8_6 > 9_R_11_17_8_10 > 11_S_4_12_9_32 > 12_R_31_11_14_13 > 15_S_23_17_14_16 > 17_R_9_15_19_18 > 21_R_23_28_20_22 > 23_S_15_21_24_30 > 26_S_29_28_25_27 > 4_R_7_2_5_11 > 5_S_7_4_8_6 > 9_R_11_17_8_10 > 11_S_4_12_9_32 > 12_R_31_11_14_13 > 15_S_23_17_14_16 > 17_R_9_15_19_18 > 21_R_23_28_20_22 > 23_S_15_21_24_30 > 26_S_29_28_25_27 > ZINC02563206-287 $$$$ ZINC02563521 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.4465 -0.5453 -1.9963 C 0 0 0 0 0 0 0.8315 -0.8374 -0.5971 C 0 0 1 0 0 0 1.9022 -0.5536 0.5124 C 0 0 0 0 0 0 1.7595 0.8259 1.2145 C 0 0 0 0 0 0 1.2139 1.9128 0.2598 C 0 0 1 0 0 0 1.8623 1.8660 -0.6102 H 0 0 0 0 0 0 -0.2342 1.5313 -0.1842 C 0 0 2 0 0 0 -0.9168 1.7880 0.6234 H 0 0 0 0 0 0 -0.4283 -0.0037 -0.3119 C 0 0 1 0 0 0 -0.7417 -0.3021 0.6913 H 0 0 0 0 0 0 -1.5156 -0.5691 -1.2279 C 0 0 0 0 0 0 -1.1669 -2.0655 -1.3471 C 0 0 0 0 0 0 0.2291 -2.2776 -0.6928 C 0 0 2 0 0 0 0.8468 -2.8947 -1.3458 H 0 0 0 0 0 0 0.1075 -3.0604 0.6326 C 0 0 0 0 0 0 -0.7442 -2.7866 1.4831 O 0 0 0 0 0 0 1.1170 -4.1864 0.9010 C 0 0 2 0 0 0 0.8183 -5.0813 0.3529 H 0 0 0 0 0 0 1.0763 -4.4850 2.2768 O 0 0 0 0 0 0 2.3744 -3.7661 0.4796 O 0 0 0 0 0 0 3.3627 -4.7838 0.5315 C 0 0 0 0 0 0 -0.6872 2.4016 -1.3700 C 0 0 0 0 0 0 -0.5807 3.8970 -1.0109 C 0 0 0 0 0 0 0.8246 4.2276 -0.5258 C 0 0 0 0 0 0 1.6010 5.0699 -1.2413 C 0 0 0 0 0 0 3.0339 5.2118 -0.9712 C 0 0 0 0 0 0 3.7200 6.1154 -1.4413 O 0 0 0 0 0 0 3.6792 4.1437 -0.0992 C 0 0 0 0 0 0 2.7623 3.8406 1.0889 C 0 0 0 0 0 0 1.3128 3.4125 0.6955 C 0 0 2 0 0 0 0.4417 3.7127 1.9416 C 0 0 0 0 0 0 1.7953 0.4736 -2.1271 H 0 0 0 0 0 0 2.3043 -1.1930 -2.1805 H 0 0 0 0 0 0 0.7419 -0.7277 -2.8070 H 0 0 0 0 0 0 1.9033 -1.3017 1.3021 H 0 0 0 0 0 0 2.8988 -0.6288 0.0756 H 0 0 0 0 0 0 1.0874 0.7340 2.0687 H 0 0 0 0 0 0 2.7309 1.0852 1.6277 H 0 0 0 0 0 0 -2.5142 -0.4082 -0.8199 H 0 0 0 0 0 0 -1.4823 -0.1051 -2.2137 H 0 0 0 0 0 0 -1.1408 -2.3598 -2.3966 H 0 0 0 0 0 0 -1.9428 -2.6745 -0.8795 H 0 0 0 0 0 0 0.4672 -3.8508 2.6441 H 0 0 0 0 0 0 3.0836 -5.6392 -0.0850 H 0 0 0 0 0 0 4.3076 -4.3928 0.1542 H 0 0 0 0 0 0 3.5313 -5.1293 1.5524 H 0 0 0 0 0 0 -0.0786 2.1817 -2.2478 H 0 0 0 0 0 0 -1.7193 2.1757 -1.6387 H 0 0 0 0 0 0 -1.3056 4.1578 -0.2403 H 0 0 0 0 0 0 -0.8383 4.5022 -1.8809 H 0 0 0 0 0 0 1.2140 5.5854 -2.1069 H 0 0 0 0 0 0 3.8490 3.2490 -0.6976 H 0 0 0 0 0 0 4.6513 4.4972 0.2448 H 0 0 0 0 0 0 2.7178 4.7583 1.6786 H 0 0 0 0 0 0 3.2392 3.1271 1.7558 H 0 0 0 0 0 0 0.7723 3.1287 2.8009 H 0 0 0 0 0 0 0.5059 4.7644 2.2227 H 0 0 0 0 0 0 -0.6174 3.5085 1.8072 H 0 0 0 0 0 0 1 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 13 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 30 1 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 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 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 17 20 1 0 0 0 19 43 1 0 0 0 20 21 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 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 30 1 0 0 0 24 25 2 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 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 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC02563521 > 2_R_13_9_3_1 > 5_S_30_7_4_6 > 7_S_5_9_22_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 17_R_20_19_15_18 > 30_R_24_5_29_31 > 62.7309 > 9.66403e-05 > 1 > 2_R_13_9_3_1 > 5_S_30_7_4_6 > 7_S_5_9_22_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 17_R_20_19_15_18 > 30_R_24_5_29_31 > 2_R_13_9_3_1 > 5_S_30_7_4_6 > 7_S_5_9_22_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 17_R_20_19_15_18 > 30_R_24_5_29_31 > ZINC02563521-288 $$$$ ZINC02563596 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 4.6759 3.5088 1.5640 C 0 0 0 0 0 0 3.9928 2.5835 0.5686 C 0 0 0 0 0 0 4.6026 2.0638 -0.5331 C 0 0 0 0 0 0 6.0457 2.4024 -0.9156 C 0 0 0 0 0 0 6.9025 1.1394 -1.0436 C 0 0 1 0 0 0 6.9691 0.6480 -0.0711 H 0 0 0 0 0 0 6.2970 0.1805 -2.0726 C 0 0 0 0 0 0 4.8465 -0.1695 -1.7034 C 0 0 0 0 0 0 3.9151 1.0632 -1.4998 C 0 0 1 0 0 0 2.5730 0.5645 -0.8757 C 0 0 2 0 0 0 2.8875 -0.0608 -0.0450 H 0 0 0 0 0 0 1.6691 -0.3591 -1.7413 C 0 0 0 0 0 0 0.4655 -0.9711 -0.9584 C 0 0 0 0 0 0 -0.0160 -0.1190 0.2504 C 0 0 1 0 0 0 0.2872 1.3665 -0.0693 C 0 0 2 0 0 0 -0.1151 1.5127 -1.0760 H 0 0 0 0 0 0 1.7676 1.7475 -0.2866 C 0 0 1 0 0 0 1.7376 2.5456 -1.0280 H 0 0 0 0 0 0 2.5251 2.3375 0.9045 C 0 0 0 0 0 0 -0.6723 2.2166 0.7824 C 0 0 0 0 0 0 -1.9124 1.3425 0.8167 C 0 0 2 0 0 0 -2.7088 1.5431 1.5310 H 0 0 0 0 0 0 -1.5457 -0.0556 0.4437 C 0 0 1 0 0 0 -2.3194 0.7742 -0.4454 O 0 0 0 0 0 0 -2.3211 -1.2535 0.9693 C 0 0 0 0 0 0 -1.9398 -1.9490 1.9090 O 0 0 0 0 0 0 -3.6657 -1.5605 0.3219 C 0 0 0 0 0 0 0.6630 -0.5780 1.5735 C 0 0 0 0 0 0 3.6637 1.7434 -2.8699 C 0 0 0 0 0 0 8.2025 1.5034 -1.4534 O 0 0 0 0 0 0 4.6366 4.5395 1.2111 H 0 0 0 0 0 0 4.1776 3.4646 2.5328 H 0 0 0 0 0 0 5.7143 3.2337 1.7431 H 0 0 0 0 0 0 6.0349 2.9390 -1.8638 H 0 0 0 0 0 0 6.5169 3.0903 -0.2184 H 0 0 0 0 0 0 6.3327 0.6255 -3.0675 H 0 0 0 0 0 0 6.8877 -0.7343 -2.1289 H 0 0 0 0 0 0 4.8749 -0.7621 -0.7879 H 0 0 0 0 0 0 4.4445 -0.8296 -2.4715 H 0 0 0 0 0 0 2.2438 -1.1702 -2.1860 H 0 0 0 0 0 0 1.2772 0.2184 -2.5791 H 0 0 0 0 0 0 0.7217 -1.9748 -0.6169 H 0 0 0 0 0 0 -0.3578 -1.1100 -1.6607 H 0 0 0 0 0 0 2.4707 1.6906 1.7786 H 0 0 0 0 0 0 2.0629 3.2845 1.1860 H 0 0 0 0 0 0 -0.2971 2.3639 1.7953 H 0 0 0 0 0 0 -0.8864 3.1870 0.3340 H 0 0 0 0 0 0 -4.3818 -0.7733 0.5549 H 0 0 0 0 0 0 -3.5543 -1.6197 -0.7604 H 0 0 0 0 0 0 -4.0566 -2.5101 0.6863 H 0 0 0 0 0 0 0.2430 -0.0580 2.4348 H 0 0 0 0 0 0 0.5258 -1.6452 1.7451 H 0 0 0 0 0 0 1.7333 -0.4183 1.6149 H 0 0 0 0 0 0 3.0307 2.6251 -2.7841 H 0 0 0 0 0 0 4.5852 2.0754 -3.3449 H 0 0 0 0 0 0 3.1864 1.0649 -3.5759 H 0 0 0 0 0 0 8.7513 0.7335 -1.4551 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 19 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 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 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 29 1 0 0 0 10 11 1 0 0 0 10 17 1 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 23 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 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 24 1 0 0 0 21 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 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC02563596 > 5_R_30_4_7_6 > 9_S_3_10_8_29 > 10_R_9_17_12_11 > 14_S_23_15_13_28 > 15_S_14_17_20_16 > 17_S_15_10_19_18 > 21_R_24_23_20_22 > 23_S_24_25_21_14 > 76.7349 > 0.000100776 > 1 > 5_R_30_4_7_6 > 9_S_3_10_8_29 > 10_R_9_17_12_11 > 14_S_23_15_13_28 > 15_S_14_17_20_16 > 17_S_15_10_19_18 > 21_R_24_23_20_22 > 23_S_24_25_21_14 > 5_R_30_4_7_6 > 9_S_3_10_8_29 > 10_R_9_17_12_11 > 14_S_23_15_13_28 > 15_S_14_17_20_16 > 17_S_15_10_19_18 > 21_R_24_23_20_22 > 23_S_24_25_21_14 > ZINC02563596-289 $$$$ ZINC02564653 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.4615 5.8856 3.8378 C 0 0 0 0 0 0 -6.8475 4.5585 4.2523 C 0 0 0 0 0 0 -7.5153 3.5275 4.3125 O 0 0 0 0 0 0 -5.5493 4.6565 4.5256 O 0 0 0 0 0 0 -4.8479 3.4916 4.9336 C 0 0 0 0 0 0 -3.3620 3.8016 5.1252 C 0 0 0 0 0 0 -2.9399 4.9591 5.1690 O 0 0 0 0 0 0 -2.4217 2.5852 5.2541 C 0 0 2 0 0 0 -3.0122 1.7939 5.7164 H 0 0 0 0 0 0 -1.1822 2.8941 6.1377 C 0 0 0 0 0 0 0.0265 3.0535 5.1948 C 0 0 0 0 0 0 -0.5609 2.9771 3.7826 C 0 0 2 0 0 0 -0.9146 3.9825 3.5410 H 0 0 0 0 0 0 -1.8014 2.0830 3.9176 C 0 0 2 0 0 0 -2.6294 2.2341 2.6154 C 0 0 0 0 0 0 -1.7536 2.0888 1.3774 C 0 0 0 0 0 0 -0.4052 2.2120 1.3614 C 0 0 0 0 0 0 0.3810 2.5485 2.6360 C 0 0 1 0 0 0 0.9100 1.6429 2.9365 H 0 0 0 0 0 0 1.4152 3.6406 2.3315 C 0 0 0 0 0 0 2.3973 3.2407 1.2203 C 0 0 0 0 0 0 1.9246 2.0683 0.3673 C 0 0 0 0 0 0 2.8208 1.1616 -0.0788 C 0 0 0 0 0 0 2.4381 0.0553 -0.9626 C 0 0 0 0 0 0 3.2060 -0.8560 -1.2592 O 0 0 0 0 0 0 1.0344 0.0762 -1.5524 C 0 0 0 0 0 0 0.0329 0.6044 -0.5181 C 0 0 0 0 0 0 0.4108 1.9926 0.0733 C 0 0 1 0 0 0 0.0613 3.0991 -0.9436 C 0 0 0 0 0 0 -1.4466 0.5811 4.0979 C 0 0 0 0 0 0 -7.3359 6.6222 4.6309 H 0 0 0 0 0 0 -6.9782 6.2584 2.9352 H 0 0 0 0 0 0 -8.5262 5.7651 3.6393 H 0 0 0 0 0 0 -4.9597 2.7037 4.1880 H 0 0 0 0 0 0 -5.2576 3.1206 5.8737 H 0 0 0 0 0 0 -1.3135 3.7857 6.7534 H 0 0 0 0 0 0 -1.0038 2.0722 6.8315 H 0 0 0 0 0 0 0.7430 2.2482 5.3605 H 0 0 0 0 0 0 0.5500 3.9960 5.3600 H 0 0 0 0 0 0 -3.4300 1.4943 2.5795 H 0 0 0 0 0 0 -3.0987 3.2140 2.5297 H 0 0 0 0 0 0 -2.2822 1.8751 0.4607 H 0 0 0 0 0 0 1.9710 3.9057 3.2316 H 0 0 0 0 0 0 0.8895 4.5473 2.0280 H 0 0 0 0 0 0 3.3620 2.9921 1.6650 H 0 0 0 0 0 0 2.5767 4.0976 0.5700 H 0 0 0 0 0 0 3.8679 1.2492 0.1682 H 0 0 0 0 0 0 0.7627 -0.9309 -1.8688 H 0 0 0 0 0 0 1.0389 0.7048 -2.4424 H 0 0 0 0 0 0 -0.0271 -0.1265 0.2912 H 0 0 0 0 0 0 -0.9606 0.6278 -0.9659 H 0 0 0 0 0 0 -0.9870 3.0636 -1.2404 H 0 0 0 0 0 0 0.2439 4.0913 -0.5292 H 0 0 0 0 0 0 0.6592 3.0121 -1.8511 H 0 0 0 0 0 0 -0.7852 0.4071 4.9464 H 0 0 0 0 0 0 -2.3445 -0.0137 4.2669 H 0 0 0 0 0 0 -0.9534 0.1590 3.2226 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 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 8 1 0 0 0 8 9 1 0 0 0 8 14 1 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 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 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 2 0 0 0 16 42 1 0 0 0 17 28 1 0 0 0 17 18 1 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 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 28 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 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 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC02564653 > 8_R_6_14_10_9 > 12_S_14_18_11_13 > 14_S_8_12_15_30 > 18_S_17_12_20_19 > 28_R_17_22_27_29 > 23.5723 > 6.39011e-05 > 1 > 8_R_6_14_10_9 > 12_S_14_18_11_13 > 14_S_8_12_15_30 > 18_S_17_12_20_19 > 28_R_17_22_27_29 > 8_R_6_14_10_9 > 12_S_14_18_11_13 > 14_S_8_12_15_30 > 18_S_17_12_20_19 > 28_R_17_22_27_29 > ZINC02564653-290 $$$$ ZINC02570770 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.3465 -0.6028 -0.0231 C 0 0 0 0 0 0 2.5173 0.9320 -0.0166 C 0 0 0 0 0 0 3.3105 1.3192 -1.2803 C 0 0 0 0 0 0 3.3343 1.3059 1.2358 C 0 0 0 0 0 0 1.1761 1.6874 0.0000 C 0 0 0 0 0 0 1.1716 3.0954 0.0078 C 0 0 0 0 0 0 -0.0259 3.8342 0.0230 C 0 0 0 0 0 0 -0.0329 5.2426 0.0308 C 0 0 0 0 0 0 -1.2373 5.9757 0.0460 C 0 0 0 0 0 0 -2.4467 5.2523 0.0533 C 0 0 0 0 0 0 -2.4970 3.8404 0.0459 C 0 0 0 0 0 0 -1.2624 3.1358 0.0306 C 0 0 0 0 0 0 -1.3018 1.7103 0.0231 C 0 0 0 0 0 0 -0.0698 1.0240 0.0079 C 0 0 0 0 0 0 -2.4820 1.0458 0.0304 N 0 0 0 0 0 0 -2.4877 0.0375 0.0249 H 0 0 0 0 0 0 -3.6086 1.7969 0.0450 C 0 0 0 0 0 0 -3.6451 3.1284 0.0527 N 0 0 0 0 0 0 -4.9149 3.5700 0.0669 N 0 0 0 0 0 0 -5.6301 2.4713 0.0674 N 0 0 0 0 0 0 -4.8385 1.3081 0.0537 N 0 0 0 0 0 0 -1.2725 7.5145 0.0548 C 0 0 0 0 0 0 -1.9992 8.0054 1.3225 C 0 0 0 0 0 0 0.1349 8.1497 0.0452 C 0 0 0 0 0 0 -2.0228 8.0193 -1.1934 C 0 0 0 0 0 0 1.8010 -0.9454 -0.9033 H 0 0 0 0 0 0 3.3129 -1.1082 -0.0348 H 0 0 0 0 0 0 1.8175 -0.9547 0.8635 H 0 0 0 0 0 0 3.5453 2.3830 -1.3112 H 0 0 0 0 0 0 4.2585 0.7829 -1.3358 H 0 0 0 0 0 0 2.7484 1.0834 -2.1848 H 0 0 0 0 0 0 2.7893 1.0606 2.1483 H 0 0 0 0 0 0 4.2830 0.7691 1.2678 H 0 0 0 0 0 0 3.5699 2.3693 1.2736 H 0 0 0 0 0 0 2.1093 3.6312 0.0020 H 0 0 0 0 0 0 0.9211 5.7464 0.0247 H 0 0 0 0 0 0 -3.3833 5.7903 0.0649 H 0 0 0 0 0 0 -0.1140 -0.0534 0.0024 H 0 0 0 0 0 0 -1.5022 7.6468 2.2247 H 0 0 0 0 0 0 -2.0216 9.0946 1.3726 H 0 0 0 0 0 0 -3.0339 7.6650 1.3640 H 0 0 0 0 0 0 0.6988 7.8688 -0.8452 H 0 0 0 0 0 0 0.0770 9.2388 0.0517 H 0 0 0 0 0 0 0.7153 7.8591 0.9216 H 0 0 0 0 0 0 -3.0581 7.6793 -1.2193 H 0 0 0 0 0 0 -2.0460 9.1090 -1.2311 H 0 0 0 0 0 0 -1.5429 7.6708 -2.1088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 12 1 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 22 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 18 1 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 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 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 25 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 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 25 47 1 0 0 0 M END > ZINC02570770 > 21.7953 > 0.00018973 > 1 > ZINC02570770-291 $$$$ ZINC02621001 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.2367 4.5686 4.0813 C 0 0 0 0 0 0 -3.1859 5.5824 4.5837 C 0 0 2 0 0 0 -2.3367 4.9995 4.9468 H 0 0 0 0 0 0 -3.7501 6.3705 5.7871 C 0 0 0 0 0 0 -2.7200 7.3507 6.3704 C 0 0 0 0 0 0 -2.1957 8.3161 5.2981 C 0 0 0 0 0 0 -1.6158 7.5415 4.1030 C 0 0 0 0 0 0 -2.6442 6.5589 3.4933 C 0 0 1 0 0 0 -2.0572 5.8511 2.2741 C 0 0 0 0 0 0 -1.0658 5.1213 2.3218 O 0 0 0 0 0 0 -2.7735 6.1876 1.1918 N 0 0 0 0 0 0 -3.7677 7.0282 1.5219 C 0 0 0 0 0 0 -4.6075 7.5074 0.7647 O 0 0 0 0 0 0 -3.7158 7.2757 2.8319 N 0 0 0 0 0 0 -2.6301 5.6049 -0.1517 C 0 0 0 0 0 0 -2.4104 4.0968 -0.1701 C 0 0 0 0 0 0 -1.1895 3.5607 -0.6327 C 0 0 0 0 0 0 -0.9563 2.1653 -0.6168 C 0 0 0 0 0 0 -1.9696 1.3096 -0.1259 C 0 0 0 0 0 0 -3.1871 1.8433 0.3385 C 0 0 0 0 0 0 -3.4207 3.2325 0.3035 C 0 0 0 0 0 0 -4.6093 3.7572 0.7582 O 0 0 0 0 0 0 -5.6464 2.8433 0.9539 C 0 0 0 0 0 0 -5.2261 1.7044 1.6365 O 0 0 0 0 0 0 -4.2832 0.9544 0.8835 C 0 0 0 0 0 0 0.3254 1.6112 -1.0986 N 0 3 0 0 0 0 0.4894 0.3964 -1.0373 O 0 0 0 0 0 0 1.1623 2.3879 -1.5478 O 0 5 0 0 0 0 -3.8295 3.9129 3.3111 H 0 0 0 0 0 0 -4.5737 3.9218 4.8917 H 0 0 0 0 0 0 -5.1179 5.0605 3.6691 H 0 0 0 0 0 0 -4.6458 6.9169 5.4892 H 0 0 0 0 0 0 -4.0652 5.6779 6.5688 H 0 0 0 0 0 0 -3.1656 7.9133 7.1918 H 0 0 0 0 0 0 -1.8866 6.7921 6.7994 H 0 0 0 0 0 0 -2.9998 8.9730 4.9645 H 0 0 0 0 0 0 -1.4297 8.9639 5.7261 H 0 0 0 0 0 0 -0.7365 6.9845 4.4331 H 0 0 0 0 0 0 -1.2563 8.2427 3.3478 H 0 0 0 0 0 0 -4.3776 7.8607 3.3137 H 0 0 0 0 0 0 -1.7965 6.1048 -0.6454 H 0 0 0 0 0 0 -3.5086 5.8133 -0.7652 H 0 0 0 0 0 0 -0.4144 4.2255 -0.9857 H 0 0 0 0 0 0 -1.8088 0.2418 -0.0961 H 0 0 0 0 0 0 -6.4148 3.3340 1.5519 H 0 0 0 0 0 0 -6.0896 2.5762 -0.0078 H 0 0 0 0 0 0 -4.7843 0.4544 0.0536 H 0 0 0 0 0 0 -3.8546 0.1799 1.5202 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 8 1 0 0 0 2 4 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 5 34 1 0 0 0 5 35 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 7 38 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 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 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 26 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 25 1 0 0 0 20 21 1 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 25 1 0 0 0 25 47 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 > ZINC02621001 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 11.2551 > 8.61463e-05 > 1 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > ZINC02621001-292 $$$$ ZINC02637641 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.1503 1.4443 -0.9635 C 0 0 0 0 0 0 0.8524 0.7377 -0.7828 C 0 0 0 0 0 0 -0.4488 1.1516 -0.8123 C 0 0 0 0 0 0 -1.1726 -0.0466 -0.5603 C 0 0 0 0 0 0 -0.3864 -1.0913 -0.3930 N 0 0 0 0 0 0 0.9157 -0.5979 -0.5346 O 0 0 0 0 0 0 -2.5712 -0.1859 -0.4822 N 0 0 0 0 0 0 -3.5350 0.7270 -0.6838 C 0 0 0 0 0 0 -3.3302 1.9084 -0.9571 O 0 0 0 0 0 0 -4.9777 0.2306 -0.5609 C 0 0 0 0 0 0 -4.9836 -1.1640 -0.2782 O 0 0 0 0 0 0 -6.1405 -1.8422 -0.2779 C 0 0 0 0 0 0 -7.2373 -1.3234 -0.4886 O 0 0 0 0 0 0 -5.9311 -3.2869 0.0516 C 0 0 0 0 0 0 -6.6654 -3.8789 1.1199 C 0 0 0 0 0 0 -6.4903 -5.2543 1.4212 C 0 0 0 0 0 0 -5.5011 -6.0113 0.7443 C 0 0 0 0 0 0 -4.7403 -5.4174 -0.2962 C 0 0 0 0 0 0 -4.9988 -4.0758 -0.6885 C 0 0 0 0 0 0 -4.2871 -3.5173 -1.9272 C 0 0 0 0 0 0 -3.6515 -6.2387 -0.9893 C 0 0 0 0 0 0 -5.2823 -7.4723 1.1412 C 0 0 0 0 0 0 -7.3644 -5.9157 2.4875 C 0 0 0 0 0 0 -7.6433 -3.0480 1.9604 C 0 0 0 0 0 0 1.9939 2.5048 -1.1598 H 0 0 0 0 0 0 2.7660 1.3512 -0.0690 H 0 0 0 0 0 0 2.7044 1.0215 -1.8014 H 0 0 0 0 0 0 -0.8225 2.1498 -0.9861 H 0 0 0 0 0 0 -2.9007 -1.1128 -0.2569 H 0 0 0 0 0 0 -5.4825 0.7813 0.2345 H 0 0 0 0 0 0 -5.4980 0.4408 -1.4975 H 0 0 0 0 0 0 -3.2563 -3.2531 -1.6894 H 0 0 0 0 0 0 -4.2829 -4.2532 -2.7311 H 0 0 0 0 0 0 -4.7718 -2.6465 -2.3648 H 0 0 0 0 0 0 -2.9538 -6.6325 -0.2508 H 0 0 0 0 0 0 -4.0959 -7.0735 -1.5316 H 0 0 0 0 0 0 -3.0309 -5.6830 -1.6872 H 0 0 0 0 0 0 -4.3797 -7.9272 0.7430 H 0 0 0 0 0 0 -5.2104 -7.5639 2.2250 H 0 0 0 0 0 0 -6.1214 -8.0776 0.7981 H 0 0 0 0 0 0 -6.9456 -5.7433 3.4789 H 0 0 0 0 0 0 -8.3811 -5.5244 2.4652 H 0 0 0 0 0 0 -7.4747 -6.9889 2.3459 H 0 0 0 0 0 0 -8.6291 -3.0443 1.4945 H 0 0 0 0 0 0 -7.7437 -3.4247 2.9770 H 0 0 0 0 0 0 -7.3201 -2.0151 2.0830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 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 24 1 0 0 0 16 17 1 0 0 0 16 23 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 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 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 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02637641 > -17.4609 > 9.73325e-05 > 1 > ZINC02637641-293 $$$$ ZINC02642678 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.4777 2.5970 1.4891 C 0 0 0 0 0 0 5.8629 1.9987 0.1251 C 0 0 0 0 0 0 7.2171 1.2803 0.2370 C 0 0 0 0 0 0 4.8002 1.0335 -0.4580 C 0 0 0 0 0 0 3.4257 1.6345 -0.8614 C 0 0 1 0 0 0 2.5142 0.5390 -1.4065 C 0 0 0 0 0 0 2.7335 -0.0614 -2.4593 O 0 0 0 0 0 0 1.4734 0.3791 -0.5773 N 0 0 0 0 0 0 1.5432 1.2495 0.4410 C 0 0 0 0 0 0 0.7548 1.3530 1.3770 O 0 0 0 0 0 0 2.6299 2.0084 0.2900 N 0 0 0 0 0 0 0.4814 -0.7068 -0.6338 C 0 0 0 0 0 0 1.0403 -2.0733 -1.0185 C 0 0 0 0 0 0 0.5481 -2.7431 -2.1593 C 0 0 0 0 0 0 1.0745 -3.9966 -2.5509 C 0 0 0 0 0 0 2.1090 -4.5736 -1.7788 C 0 0 0 0 0 0 2.6033 -3.9068 -0.6415 C 0 0 0 0 0 0 2.0637 -2.6663 -0.2458 C 0 0 0 0 0 0 2.5497 -2.0124 0.8646 O 0 0 0 0 0 0 3.3497 -2.7719 1.7202 C 0 0 0 0 0 0 4.3091 -3.5093 1.0313 O 0 0 0 0 0 0 3.7189 -4.4943 0.1948 C 0 0 0 0 0 0 0.5564 -4.6894 -3.7483 N 0 3 0 0 0 0 1.0583 -5.7663 -4.0557 O 0 0 0 0 0 0 -0.3578 -4.1624 -4.3745 O 0 5 0 0 0 0 3.5396 2.8023 -1.8625 C 0 0 0 0 0 0 6.3068 3.1619 1.9170 H 0 0 0 0 0 0 4.6435 3.2916 1.4059 H 0 0 0 0 0 0 5.2062 1.8196 2.2043 H 0 0 0 0 0 0 6.0057 2.8230 -0.5744 H 0 0 0 0 0 0 7.5447 0.8980 -0.7305 H 0 0 0 0 0 0 7.9956 1.9538 0.5974 H 0 0 0 0 0 0 7.1647 0.4357 0.9252 H 0 0 0 0 0 0 4.6483 0.2051 0.2377 H 0 0 0 0 0 0 5.2258 0.5690 -1.3503 H 0 0 0 0 0 0 2.9038 2.7098 0.9578 H 0 0 0 0 0 0 -0.2930 -0.4116 -1.3423 H 0 0 0 0 0 0 -0.0211 -0.8251 0.3279 H 0 0 0 0 0 0 -0.2310 -2.2858 -2.7520 H 0 0 0 0 0 0 2.5313 -5.5258 -2.0650 H 0 0 0 0 0 0 3.8660 -2.0857 2.3921 H 0 0 0 0 0 0 2.7220 -3.4273 2.3280 H 0 0 0 0 0 0 4.4874 -4.9187 -0.4519 H 0 0 0 0 0 0 3.3196 -5.3068 0.8034 H 0 0 0 0 0 0 2.5667 3.0857 -2.2671 H 0 0 0 0 0 0 3.9692 3.6901 -1.3991 H 0 0 0 0 0 0 4.1732 2.5292 -2.7076 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 4 1 0 0 0 2 30 1 0 0 0 3 31 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 11 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 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 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 23 1 0 0 0 16 17 2 0 0 0 16 40 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 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 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02642678 > 5_S_11_6_4_26 > 7.42369 > 5.49766e-05 > 1 > 5_S_11_6_4_26 > 5_S_11_6_4_26 > ZINC02642678-294 $$$$ ZINC02648065 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -8.9570 0.8731 5.3533 C 0 0 0 0 0 0 -8.0967 2.1163 5.0901 C 0 0 0 0 0 0 -6.6637 1.7277 4.6817 C 0 0 0 0 0 0 -5.7908 2.9685 4.4193 C 0 0 0 0 0 0 -6.4132 3.9392 3.3853 C 0 0 0 0 0 0 -7.8803 4.2737 3.7518 C 0 0 0 0 0 0 -8.7336 3.0202 4.0184 C 0 0 0 0 0 0 -6.2437 3.4659 1.9377 C 0 0 0 0 0 0 -6.7260 2.4291 1.4802 O 0 0 0 0 0 0 -5.4918 4.3525 1.2788 N 0 0 0 0 0 0 -5.0919 5.3420 2.0894 C 0 0 0 0 0 0 -4.3578 6.2815 1.7955 O 0 0 0 0 0 0 -5.6252 5.1526 3.2979 N 0 0 0 0 0 0 -4.9697 4.1386 -0.0715 C 0 0 0 0 0 0 -3.6647 3.3602 -0.0702 C 0 0 0 0 0 0 -3.6812 1.9515 -0.0877 C 0 0 0 0 0 0 -2.4722 1.2297 -0.0625 C 0 0 0 0 0 0 -1.2306 1.9041 -0.0160 C 0 0 0 0 0 0 -1.2237 3.3201 0.0072 C 0 0 0 0 0 0 -2.4329 4.0420 -0.0175 C 0 0 0 0 0 0 0.0309 1.1082 0.0102 C 0 0 0 0 0 0 0.0599 -0.1239 0.0006 O 0 0 0 0 0 0 1.1374 1.8735 0.0465 O 0 0 0 0 0 0 2.4091 1.2504 0.0721 C 0 0 0 0 0 0 -8.5220 0.2510 6.1361 H 0 0 0 0 0 0 -9.9616 1.1494 5.6751 H 0 0 0 0 0 0 -9.0528 0.2592 4.4568 H 0 0 0 0 0 0 -8.0424 2.6813 6.0223 H 0 0 0 0 0 0 -6.6906 1.0974 3.7914 H 0 0 0 0 0 0 -6.2047 1.1220 5.4641 H 0 0 0 0 0 0 -4.8022 2.6443 4.0883 H 0 0 0 0 0 0 -5.6341 3.4923 5.3629 H 0 0 0 0 0 0 -7.8982 4.9050 4.6409 H 0 0 0 0 0 0 -8.3464 4.8600 2.9580 H 0 0 0 0 0 0 -8.8674 2.4579 3.0929 H 0 0 0 0 0 0 -9.7329 3.3232 4.3333 H 0 0 0 0 0 0 -5.4491 5.7687 4.0745 H 0 0 0 0 0 0 -4.8188 5.0990 -0.5678 H 0 0 0 0 0 0 -5.7058 3.6077 -0.6779 H 0 0 0 0 0 0 -4.6224 1.4194 -0.1149 H 0 0 0 0 0 0 -2.5023 0.1489 -0.0772 H 0 0 0 0 0 0 -0.2938 3.8688 0.0471 H 0 0 0 0 0 0 -2.4120 5.1228 0.0110 H 0 0 0 0 0 0 2.5584 0.6359 -0.8167 H 0 0 0 0 0 0 3.1933 2.0067 0.0996 H 0 0 0 0 0 0 2.5138 0.6175 0.9543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 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 14 1 0 0 0 11 12 2 0 0 0 11 13 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 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 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02648065 > 4.04697 > 0.000108973 > 1 > ZINC02648065-295 $$$$ ZINC02651857 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 3.9273 5.9671 1.1089 C 0 0 0 0 0 0 2.6244 5.6270 0.3801 C 0 0 0 0 0 0 2.4412 4.2218 0.3850 O 0 0 0 0 0 0 1.3513 3.6944 -0.2045 C 0 0 0 0 0 0 0.4866 4.3701 -0.7642 O 0 0 0 0 0 0 1.3010 2.2051 -0.1120 C 0 0 0 0 0 0 0.2036 1.5158 -0.6815 C 0 0 0 0 0 0 0.1268 0.1098 -0.6138 C 0 0 0 0 0 0 1.1483 -0.6135 0.0278 C 0 0 0 0 0 0 2.2485 0.0543 0.5972 C 0 0 0 0 0 0 2.3234 1.4607 0.5292 C 0 0 0 0 0 0 1.0656 -2.4023 0.0616 S 0 0 0 0 0 0 2.3386 -2.9302 0.5735 O 0 0 0 0 0 0 -0.2165 -2.8139 0.6478 O 0 0 0 0 0 0 0.9898 -2.8001 -1.6055 N 0 0 1 0 0 0 2.1620 -2.5466 -2.4475 C 0 0 0 0 0 0 1.6838 -1.8129 -3.7178 C 0 0 0 0 0 0 2.7683 -1.2846 -4.6768 C 0 0 0 0 0 0 3.9708 -0.5885 -4.0067 C 0 0 0 0 0 0 5.2442 -1.4544 -3.9148 C 0 0 0 0 0 0 5.2040 -2.6628 -2.9566 C 0 0 0 0 0 0 4.2664 -3.8051 -3.3994 C 0 0 0 0 0 0 2.9128 -3.8775 -2.6663 C 0 0 0 0 0 0 4.0945 7.0442 1.1209 H 0 0 0 0 0 0 3.9000 5.6214 2.1425 H 0 0 0 0 0 0 4.7832 5.5012 0.6201 H 0 0 0 0 0 0 2.6608 5.9924 -0.6473 H 0 0 0 0 0 0 1.7799 6.1124 0.8718 H 0 0 0 0 0 0 -0.5860 2.0653 -1.1757 H 0 0 0 0 0 0 -0.7044 -0.4239 -1.0518 H 0 0 0 0 0 0 3.0298 -0.5160 1.0788 H 0 0 0 0 0 0 3.1751 1.9567 0.9727 H 0 0 0 0 0 0 0.6325 -3.7484 -1.7003 H 0 0 0 0 0 0 2.8095 -1.8733 -1.8883 H 0 0 0 0 0 0 0.9975 -2.4500 -4.2772 H 0 0 0 0 0 0 1.0894 -0.9541 -3.4013 H 0 0 0 0 0 0 2.2830 -0.5641 -5.3367 H 0 0 0 0 0 0 3.1060 -2.0715 -5.3489 H 0 0 0 0 0 0 3.7037 -0.1725 -3.0349 H 0 0 0 0 0 0 4.2256 0.2798 -4.6162 H 0 0 0 0 0 0 6.0611 -0.8066 -3.5939 H 0 0 0 0 0 0 5.5251 -1.7931 -4.9131 H 0 0 0 0 0 0 4.9976 -2.3500 -1.9326 H 0 0 0 0 0 0 6.2163 -3.0681 -2.9201 H 0 0 0 0 0 0 4.7759 -4.7522 -3.2163 H 0 0 0 0 0 0 4.1220 -3.7875 -4.4782 H 0 0 0 0 0 0 3.1035 -4.3196 -1.6865 H 0 0 0 0 0 0 2.2694 -4.5871 -3.1879 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 3 1 0 0 0 2 27 1 0 0 0 2 28 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 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 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 33 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 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 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 47 1 0 0 0 23 48 1 0 0 0 M END > ZINC02651857 > 7.63307 > 4.59909e-05 > 1 > 15_R_12_16_33 > 15_R_12_16_33 > ZINC02651857-296 $$$$ ZINC02656707 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.9147 -8.2965 2.2069 C 0 0 0 0 0 0 2.4304 -7.3494 1.1001 C 0 0 0 0 0 0 1.7071 -8.1351 -0.0084 C 0 0 0 0 0 0 1.5550 -6.2269 1.6894 C 0 0 0 0 0 0 1.1341 -5.2880 0.6604 N 0 0 0 0 0 0 0.4004 -4.1969 0.8998 C 0 0 0 0 0 0 -0.0037 -3.8854 2.0174 O 0 0 0 0 0 0 0.0306 -3.3899 -0.3076 C 0 0 0 0 0 0 0.9407 -3.2057 -1.3763 C 0 0 0 0 0 0 0.5838 -2.4164 -2.4892 C 0 0 0 0 0 0 -0.6780 -1.7908 -2.5330 C 0 0 0 0 0 0 -1.5738 -1.9521 -1.4582 C 0 0 0 0 0 0 -1.2307 -2.7590 -0.3587 C 0 0 0 0 0 0 -3.1731 -1.1439 -1.4915 S 0 0 0 0 0 0 -4.1455 -2.0275 -0.8318 O 0 0 0 0 0 0 -3.4141 -0.6518 -2.8565 O 0 0 0 0 0 0 -2.9645 0.2473 -0.4733 N 0 0 0 0 0 0 -2.4735 1.5218 -1.0184 C 0 0 0 0 0 0 -0.9479 1.5554 -1.2157 C 0 0 0 0 0 0 -0.0886 1.0615 -0.0352 C 0 0 0 0 0 0 -0.7156 1.2258 1.3598 C 0 0 0 0 0 0 -1.6983 0.0923 1.7048 C 0 0 0 0 0 0 -3.0646 0.1556 0.9951 C 0 0 0 0 0 0 2.0787 -8.7987 2.6954 H 0 0 0 0 0 0 3.5765 -9.0659 1.8079 H 0 0 0 0 0 0 3.4698 -7.7556 2.9743 H 0 0 0 0 0 0 3.3167 -6.8899 0.6590 H 0 0 0 0 0 0 2.3372 -8.9365 -0.3957 H 0 0 0 0 0 0 0.7887 -8.5900 0.3650 H 0 0 0 0 0 0 1.4417 -7.5011 -0.8542 H 0 0 0 0 0 0 2.1051 -5.6846 2.4612 H 0 0 0 0 0 0 0.6705 -6.6467 2.1730 H 0 0 0 0 0 0 1.3671 -5.4966 -0.2965 H 0 0 0 0 0 0 1.9224 -3.6570 -1.3449 H 0 0 0 0 0 0 1.2794 -2.2823 -3.3054 H 0 0 0 0 0 0 -0.9625 -1.1803 -3.3779 H 0 0 0 0 0 0 -1.9390 -2.8784 0.4496 H 0 0 0 0 0 0 -2.7814 2.3372 -0.3633 H 0 0 0 0 0 0 -2.9701 1.7156 -1.9703 H 0 0 0 0 0 0 -0.6726 2.5875 -1.4362 H 0 0 0 0 0 0 -0.6800 0.9960 -2.1115 H 0 0 0 0 0 0 0.1687 0.0128 -0.1867 H 0 0 0 0 0 0 0.8639 1.5918 -0.0641 H 0 0 0 0 0 0 0.0903 1.1963 2.0941 H 0 0 0 0 0 0 -1.1834 2.2043 1.4733 H 0 0 0 0 0 0 -1.8859 0.1185 2.7789 H 0 0 0 0 0 0 -1.2212 -0.8705 1.5320 H 0 0 0 0 0 0 -3.6321 1.0111 1.3626 H 0 0 0 0 0 0 -3.6554 -0.7208 1.2647 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 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 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 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 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 23 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 21 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 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC02656707 > -9.25072 > 5.54794e-05 > 1 > ZINC02656707-297 $$$$ ZINC02657420 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.2069 -1.6978 -0.4677 C 0 0 0 0 0 0 2.8085 -1.2151 -0.2991 C 0 0 0 0 0 0 2.2725 -0.0521 0.1756 C 0 0 0 0 0 0 0.8723 -0.2694 0.0506 C 0 0 0 0 0 0 0.5835 -1.4530 -0.4527 N 0 0 0 0 0 0 1.8201 -2.0676 -0.6805 O 0 0 0 0 0 0 -0.1550 0.6272 0.4018 N 0 0 0 0 0 0 -0.0721 1.8623 0.9218 C 0 0 0 0 0 0 0.9821 2.4369 1.1883 O 0 0 0 0 0 0 -1.3977 2.5794 1.1905 C 0 0 0 0 0 0 -2.4877 1.7448 0.8132 O 0 0 0 0 0 0 -3.7444 2.1846 0.9678 C 0 0 0 0 0 0 -4.0405 3.2881 1.4247 O 0 0 0 0 0 0 -4.7523 1.2184 0.5370 C 0 0 0 0 0 0 -6.1178 1.3457 0.5587 C 0 0 0 0 0 0 -6.7969 0.1934 0.0591 C 0 0 0 0 0 0 -5.9309 -0.7917 -0.3405 C 0 0 0 0 0 0 -4.2659 -0.3367 -0.1005 S 0 0 0 0 0 0 -6.3327 -2.1103 -0.9084 C 0 0 0 0 0 0 -7.8115 -2.4200 -0.6158 C 0 0 0 0 0 0 -8.7223 -1.1949 -0.8638 C 0 0 2 0 0 0 -8.6000 -0.9221 -1.9135 H 0 0 0 0 0 0 -8.2893 0.0304 -0.0197 C 0 0 0 0 0 0 -10.2021 -1.5403 -0.6399 C 0 0 0 0 0 0 4.4117 -1.9231 -1.5142 H 0 0 0 0 0 0 4.9225 -0.9462 -0.1352 H 0 0 0 0 0 0 4.3724 -2.6053 0.1127 H 0 0 0 0 0 0 2.7969 0.8138 0.5514 H 0 0 0 0 0 0 -1.0926 0.2927 0.2387 H 0 0 0 0 0 0 -1.4553 2.8295 2.2515 H 0 0 0 0 0 0 -1.4155 3.5128 0.6250 H 0 0 0 0 0 0 -6.6415 2.2200 0.9182 H 0 0 0 0 0 0 -6.1703 -2.0930 -1.9865 H 0 0 0 0 0 0 -5.6974 -2.9031 -0.5121 H 0 0 0 0 0 0 -8.1338 -3.2746 -1.2117 H 0 0 0 0 0 0 -7.9077 -2.7202 0.4287 H 0 0 0 0 0 0 -8.7490 0.9339 -0.4219 H 0 0 0 0 0 0 -8.6787 -0.0772 0.9934 H 0 0 0 0 0 0 -10.3897 -1.8396 0.3918 H 0 0 0 0 0 0 -10.8427 -0.6858 -0.8603 H 0 0 0 0 0 0 -10.5170 -2.3605 -1.2858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 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 32 1 0 0 0 16 23 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 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02657420 > 21_R_23_20_24_22 > -32.773 > 8.54769e-05 > 1 > 21_R_23_20_24_22 > 21_R_23_20_24_22 > ZINC02657420-298 $$$$ ZINC02658141 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.8366 1.5760 -0.0378 C 0 0 0 0 0 0 3.5705 2.2168 -0.0182 O 0 0 0 0 0 0 2.4347 1.4335 -0.0116 C 0 0 0 0 0 0 2.4590 0.0176 -0.0236 C 0 0 0 0 0 0 1.2621 -0.7220 -0.0159 C 0 0 0 0 0 0 0.0125 -0.0622 0.0042 C 0 0 0 0 0 0 -0.0088 1.3502 0.0155 C 0 0 0 0 0 0 1.1910 2.1044 0.0080 C 0 0 0 0 0 0 1.2250 3.4838 0.0187 O 0 0 0 0 0 0 -0.0045 4.1928 0.0382 C 0 0 0 0 0 0 -1.2822 -0.8047 0.0123 C 0 0 0 0 0 0 -2.3764 -0.2352 0.0165 O 0 0 0 0 0 0 -1.2246 -2.3416 0.0136 C 0 0 0 0 0 0 -2.5722 -2.9191 0.0428 N 0 0 0 0 0 0 -3.3051 -3.1652 -1.0446 C 0 0 0 0 0 0 -2.9470 -3.0556 -2.2169 O 0 0 0 0 0 0 -4.6929 -3.6154 -0.6024 C 0 0 0 0 0 0 -5.0187 -5.0532 -1.0664 C 0 0 0 0 0 0 -6.4122 -5.5020 -0.5882 C 0 0 0 0 0 0 -7.5016 -4.5146 -1.0407 C 0 0 0 0 0 0 -7.1888 -3.0792 -0.5845 C 0 0 0 0 0 0 -5.7943 -2.6336 -1.0624 C 0 0 0 0 0 0 -4.4952 -3.5528 0.8342 N 0 0 0 0 0 0 -3.2739 -3.1281 1.1645 C 0 0 0 0 0 0 -2.8726 -2.9675 2.3131 O 0 0 0 0 0 0 5.6210 2.3327 -0.0404 H 0 0 0 0 0 0 4.9824 0.9539 0.8462 H 0 0 0 0 0 0 4.9623 0.9686 -0.9350 H 0 0 0 0 0 0 3.3892 -0.5283 -0.0390 H 0 0 0 0 0 0 1.3312 -1.7993 -0.0264 H 0 0 0 0 0 0 -0.9685 1.8445 0.0304 H 0 0 0 0 0 0 -0.5836 3.9629 0.9336 H 0 0 0 0 0 0 0.1992 5.2635 0.0445 H 0 0 0 0 0 0 -0.6036 3.9771 -0.8474 H 0 0 0 0 0 0 -0.6913 -2.6828 -0.8747 H 0 0 0 0 0 0 -0.6577 -2.6804 0.8818 H 0 0 0 0 0 0 -4.9834 -5.0975 -2.1568 H 0 0 0 0 0 0 -4.2603 -5.7543 -0.7142 H 0 0 0 0 0 0 -6.4226 -5.5892 0.4989 H 0 0 0 0 0 0 -6.6326 -6.4977 -0.9751 H 0 0 0 0 0 0 -8.4717 -4.8259 -0.6507 H 0 0 0 0 0 0 -7.5877 -4.5403 -2.1282 H 0 0 0 0 0 0 -7.2473 -3.0162 0.5027 H 0 0 0 0 0 0 -7.9464 -2.3955 -0.9695 H 0 0 0 0 0 0 -5.5827 -1.6231 -0.7070 H 0 0 0 0 0 0 -5.7919 -2.5719 -2.1525 H 0 0 0 0 0 0 -5.2131 -3.7575 1.5094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 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 13 36 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 23 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 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 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 M END > ZINC02658141 > -1.49594 > 7.87146e-05 > 1 > ZINC02658141-299 $$$$ ZINC02659113 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.9004 -3.2829 -0.2703 C 0 0 0 0 0 0 0.9068 -3.3531 -1.7988 C 0 0 0 0 0 0 -0.3185 -2.8122 -2.2663 O 0 0 0 0 0 0 -0.6162 -2.9048 -3.6086 C 0 0 0 0 0 0 0.3083 -3.3303 -4.5926 C 0 0 0 0 0 0 -0.0679 -3.3984 -5.9483 C 0 0 0 0 0 0 -1.3755 -3.0409 -6.3505 C 0 0 0 0 0 0 -2.2954 -2.6171 -5.3671 C 0 0 0 0 0 0 -1.9224 -2.5444 -4.0087 C 0 0 0 0 0 0 -2.9328 -2.0684 -2.9705 C 0 0 0 0 0 0 -2.6838 -0.7099 -2.4708 N 0 0 0 0 0 0 -2.3830 -0.4306 -1.1974 C 0 0 0 0 0 0 -2.3941 -1.2155 -0.2474 O 0 0 0 0 0 0 -2.0251 1.0592 -1.0870 C 0 0 1 0 0 0 -3.0240 1.8353 -0.1901 C 0 0 0 0 0 0 -2.7945 1.5941 1.3142 C 0 0 0 0 0 0 -1.3408 1.8856 1.7160 C 0 0 0 0 0 0 -0.3462 1.0867 0.8581 C 0 0 0 0 0 0 -0.5571 1.3599 -0.6456 C 0 0 1 0 0 0 -0.4030 2.4312 -0.7845 H 0 0 0 0 0 0 0.5309 0.6724 -1.4966 C 0 0 0 0 0 0 -2.2198 1.4194 -2.4763 N 0 0 0 0 0 0 -2.5649 0.3825 -3.2416 C 0 0 0 0 0 0 -2.7593 0.4615 -4.4510 O 0 0 0 0 0 0 -1.8113 -3.1040 -7.7754 C 0 0 0 0 0 0 -2.9630 -2.8845 -8.1469 O 0 0 0 0 0 0 -0.7624 -3.4616 -8.8228 C 0 0 0 0 0 0 0.7980 -2.2550 0.0772 H 0 0 0 0 0 0 0.0660 -3.8528 0.1395 H 0 0 0 0 0 0 1.8222 -3.6891 0.1454 H 0 0 0 0 0 0 1.0153 -4.3913 -2.1165 H 0 0 0 0 0 0 1.7478 -2.7816 -2.1938 H 0 0 0 0 0 0 1.3177 -3.6079 -4.3316 H 0 0 0 0 0 0 0.6665 -3.7298 -6.6667 H 0 0 0 0 0 0 -3.2956 -2.3283 -5.6604 H 0 0 0 0 0 0 -2.9514 -2.7940 -2.1552 H 0 0 0 0 0 0 -3.9339 -2.0907 -3.4023 H 0 0 0 0 0 0 -2.9394 2.9037 -0.3917 H 0 0 0 0 0 0 -4.0512 1.5641 -0.4409 H 0 0 0 0 0 0 -3.4716 2.2201 1.8966 H 0 0 0 0 0 0 -3.0438 0.5639 1.5721 H 0 0 0 0 0 0 -1.1941 1.6476 2.7704 H 0 0 0 0 0 0 -1.1392 2.9527 1.6124 H 0 0 0 0 0 0 -0.4484 0.0212 1.0692 H 0 0 0 0 0 0 0.6709 1.3544 1.1470 H 0 0 0 0 0 0 0.4776 -0.4126 -1.4200 H 0 0 0 0 0 0 0.4476 0.9329 -2.5518 H 0 0 0 0 0 0 1.5276 0.9714 -1.1715 H 0 0 0 0 0 0 -2.0616 2.3413 -2.8473 H 0 0 0 0 0 0 -0.3941 -4.4738 -8.6600 H 0 0 0 0 0 0 -1.1981 -3.4102 -9.8203 H 0 0 0 0 0 0 0.0729 -2.7637 -8.7765 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 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 25 1 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 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 22 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 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 21 1 0 0 0 21 46 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 23 24 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC02659113 > 14_R_22_12_19_15 > 19_R_14_18_21_20 > 11.2839 > 4.82351e-05 > 1 > 14_R_22_12_19_15 > 19_R_14_18_21_20 > 14_R_22_12_19_15 > 19_R_14_18_21_20 > ZINC02659113-300 $$$$ ZINC02659115 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.6398 2.0090 2.8231 C 0 0 0 0 0 0 -5.1440 1.4558 1.4889 C 0 0 0 0 0 0 -4.4900 2.1632 0.4481 O 0 0 0 0 0 0 -4.7839 1.8420 -0.8613 C 0 0 0 0 0 0 -5.7284 0.8569 -1.2389 C 0 0 0 0 0 0 -5.9734 0.5806 -2.5980 C 0 0 0 0 0 0 -5.2809 1.2831 -3.6109 C 0 0 0 0 0 0 -4.3428 2.2678 -3.2332 C 0 0 0 0 0 0 -4.0894 2.5443 -1.8735 C 0 0 0 0 0 0 -3.0589 3.6066 -1.5005 C 0 0 0 0 0 0 -1.9266 3.1366 -0.6851 N 0 0 0 0 0 0 -1.3198 1.9446 -0.7803 C 0 0 0 0 0 0 -1.4778 1.0802 -1.6434 O 0 0 0 0 0 0 -0.3305 1.8035 0.3741 C 0 0 1 0 0 0 -0.7614 0.6484 1.3091 C 0 0 0 0 0 0 0.1734 0.5056 2.5207 C 0 0 0 0 0 0 1.6261 0.3121 2.0639 C 0 0 0 0 0 0 2.0803 1.4550 1.1420 C 0 0 0 0 0 0 1.1509 1.6234 -0.0815 C 0 0 2 0 0 0 1.2016 0.6981 -0.6596 H 0 0 0 0 0 0 1.6862 2.7505 -0.9913 C 0 0 0 0 0 0 -0.5432 3.0908 1.0026 N 0 0 0 0 0 0 -1.4654 3.8218 0.3740 C 0 0 0 0 0 0 -1.8133 4.9429 0.7353 O 0 0 0 0 0 0 -5.5137 1.0182 -5.0599 C 0 0 0 0 0 0 -4.9763 1.6560 -5.9640 O 0 0 0 0 0 0 -6.4724 -0.1080 -5.4308 C 0 0 0 0 0 0 -3.5614 1.8846 2.9177 H 0 0 0 0 0 0 -4.8605 3.0732 2.9097 H 0 0 0 0 0 0 -5.1127 1.4985 3.6620 H 0 0 0 0 0 0 -6.2248 1.5890 1.4214 H 0 0 0 0 0 0 -4.9221 0.3896 1.4224 H 0 0 0 0 0 0 -6.2803 0.2944 -0.5022 H 0 0 0 0 0 0 -6.7007 -0.1787 -2.8422 H 0 0 0 0 0 0 -3.8018 2.8086 -3.9974 H 0 0 0 0 0 0 -3.5997 4.4046 -0.9884 H 0 0 0 0 0 0 -2.6501 4.0568 -2.4052 H 0 0 0 0 0 0 -1.7896 0.7892 1.6465 H 0 0 0 0 0 0 -0.7618 -0.2880 0.7476 H 0 0 0 0 0 0 0.0976 1.3869 3.1587 H 0 0 0 0 0 0 -0.1390 -0.3423 3.1315 H 0 0 0 0 0 0 2.2840 0.2508 2.9319 H 0 0 0 0 0 0 1.7219 -0.6401 1.5398 H 0 0 0 0 0 0 2.1212 2.3851 1.7102 H 0 0 0 0 0 0 3.1004 1.2601 0.8084 H 0 0 0 0 0 0 1.6789 3.7180 -0.4886 H 0 0 0 0 0 0 2.7144 2.5493 -1.2935 H 0 0 0 0 0 0 1.1025 2.8450 -1.9074 H 0 0 0 0 0 0 -0.0520 3.4021 1.8233 H 0 0 0 0 0 0 -7.4763 0.1149 -5.0714 H 0 0 0 0 0 0 -6.5122 -0.2234 -6.5138 H 0 0 0 0 0 0 -6.1367 -1.0495 -4.9973 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 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 25 1 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 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 22 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 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 21 1 0 0 0 21 46 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 23 24 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC02659115 > 14_R_22_12_19_15 > 19_S_14_18_21_20 > 12.0685 > 5.15182e-05 > 1 > 14_R_22_12_19_15 > 19_S_14_18_21_20 > 14_R_22_12_19_15 > 19_S_14_18_21_20 > ZINC02659115-301 $$$$ ZINC02659116 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.1466 3.6972 0.8773 C 0 0 0 0 0 0 -5.9030 2.8263 0.6889 C 0 0 0 0 0 0 -4.7677 3.6770 0.6715 O 0 0 0 0 0 0 -3.5472 3.1389 0.3205 C 0 0 0 0 0 0 -3.2957 1.7479 0.2443 C 0 0 0 0 0 0 -2.0214 1.2675 -0.1148 C 0 0 0 0 0 0 -0.9694 2.1667 -0.4047 C 0 0 0 0 0 0 -1.2224 3.5534 -0.3293 C 0 0 0 0 0 0 -2.4955 4.0394 0.0346 C 0 0 0 0 0 0 -2.7347 5.5437 0.1154 C 0 0 0 0 0 0 -3.0703 6.0435 1.4569 N 0 0 0 0 0 0 -4.1596 6.7763 1.7130 C 0 0 0 0 0 0 -4.9490 7.2368 0.8860 O 0 0 0 0 0 0 -4.2895 6.9616 3.2315 C 0 0 2 0 0 0 -5.5464 6.2549 3.8003 C 0 0 0 0 0 0 -6.8491 7.0256 3.5190 C 0 0 0 0 0 0 -6.7576 8.4744 4.0204 C 0 0 0 0 0 0 -5.5380 9.2002 3.4292 C 0 0 0 0 0 0 -4.2269 8.4416 3.7263 C 0 0 2 0 0 0 -4.1349 8.4037 4.8130 H 0 0 0 0 0 0 -3.0020 9.2379 3.2297 C 0 0 0 0 0 0 -3.1023 6.2337 3.6282 N 0 0 0 0 0 0 -2.4424 5.7066 2.5956 C 0 0 0 0 0 0 -1.4117 5.0496 2.7112 O 0 0 0 0 0 0 0.3922 1.6957 -0.7899 C 0 0 0 0 0 0 1.3061 2.4498 -1.1202 O 0 0 0 0 0 0 0.6559 0.1940 -0.7699 C 0 0 0 0 0 0 -7.2304 4.4321 0.0761 H 0 0 0 0 0 0 -8.0527 3.0916 0.8746 H 0 0 0 0 0 0 -7.1085 4.2390 1.8214 H 0 0 0 0 0 0 -5.9833 2.2742 -0.2490 H 0 0 0 0 0 0 -5.8258 2.1073 1.5056 H 0 0 0 0 0 0 -4.0664 1.0257 0.4644 H 0 0 0 0 0 0 -1.8718 0.1994 -0.1606 H 0 0 0 0 0 0 -0.4251 4.2528 -0.5407 H 0 0 0 0 0 0 -1.8456 6.0755 -0.2240 H 0 0 0 0 0 0 -3.5181 5.7871 -0.6046 H 0 0 0 0 0 0 -5.6298 5.2463 3.3920 H 0 0 0 0 0 0 -5.4375 6.1309 4.8783 H 0 0 0 0 0 0 -7.6888 6.5202 3.9972 H 0 0 0 0 0 0 -7.0654 7.0208 2.4497 H 0 0 0 0 0 0 -6.6963 8.4823 5.1095 H 0 0 0 0 0 0 -7.6699 9.0135 3.7613 H 0 0 0 0 0 0 -5.4869 10.2084 3.8422 H 0 0 0 0 0 0 -5.6704 9.3231 2.3532 H 0 0 0 0 0 0 -3.0179 9.3732 2.1476 H 0 0 0 0 0 0 -2.9777 10.2315 3.6782 H 0 0 0 0 0 0 -2.0646 8.7469 3.4921 H 0 0 0 0 0 0 -2.8020 6.1206 4.5818 H 0 0 0 0 0 0 1.6981 -0.0056 -1.0180 H 0 0 0 0 0 0 0.4546 -0.2129 0.2205 H 0 0 0 0 0 0 0.0254 -0.3113 -1.5006 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 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 25 1 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 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 22 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 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 21 1 0 0 0 21 46 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 23 24 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC02659116 > 14_S_22_12_19_15 > 19_S_14_18_21_20 > 11.0781 > 5.54928e-05 > 1 > 14_S_22_12_19_15 > 19_S_14_18_21_20 > 14_S_22_12_19_15 > 19_S_14_18_21_20 > ZINC02659116-302 $$$$ ZINC02664616 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.1791 -3.7093 -0.8984 C 0 0 0 0 0 0 -5.8230 -3.2442 -0.3987 C 0 0 0 0 0 0 -4.7005 -4.0765 -0.5689 C 0 0 0 0 0 0 -3.4222 -3.6823 -0.1198 C 0 0 0 0 0 0 -3.2552 -2.4176 0.5156 C 0 0 0 0 0 0 -4.3965 -1.5954 0.6906 C 0 0 0 0 0 0 -5.6700 -1.9940 0.2376 C 0 0 0 0 0 0 -6.8600 -1.0743 0.4477 C 0 0 0 0 0 0 -1.9329 -1.9432 1.0425 C 0 0 0 0 0 0 -1.0218 -2.6943 1.3934 O 0 0 0 0 0 0 -1.7386 -0.4268 1.1350 C 0 0 0 0 0 0 0.0069 0.0631 1.2633 S 0 0 0 0 0 0 -0.1975 1.8615 1.4154 C 0 0 0 0 0 0 -1.2575 2.5967 1.4298 N 0 0 0 0 0 0 -0.7436 3.8379 1.5840 N 0 0 0 0 0 0 -1.3497 4.6385 1.6773 H 0 0 0 0 0 0 0.5797 3.8739 1.6981 C 0 0 0 0 0 0 1.2655 4.8590 1.9503 O 0 0 0 0 0 0 0.9643 2.6103 1.5272 N 0 0 0 0 0 0 2.2595 2.0410 1.7823 C 0 0 0 0 0 0 3.5276 2.7681 1.3845 C 0 0 0 0 0 0 3.0911 1.5328 0.6258 C 0 0 0 0 0 0 -2.2652 -4.6433 -0.3588 C 0 0 0 0 0 0 -7.5718 -3.0142 -1.6406 H 0 0 0 0 0 0 -7.1172 -4.6935 -1.3633 H 0 0 0 0 0 0 -7.8882 -3.7747 -0.0730 H 0 0 0 0 0 0 -4.8224 -5.0349 -1.0532 H 0 0 0 0 0 0 -4.3155 -0.6419 1.1906 H 0 0 0 0 0 0 -7.3093 -0.8073 -0.5090 H 0 0 0 0 0 0 -7.6163 -1.5643 1.0612 H 0 0 0 0 0 0 -6.5710 -0.1506 0.9493 H 0 0 0 0 0 0 -2.2700 -0.0562 2.0109 H 0 0 0 0 0 0 -2.1733 0.0484 0.2557 H 0 0 0 0 0 0 2.3335 1.4729 2.7084 H 0 0 0 0 0 0 3.4450 3.7225 0.8675 H 0 0 0 0 0 0 4.3863 2.6756 2.0466 H 0 0 0 0 0 0 3.6593 0.6176 0.7810 H 0 0 0 0 0 0 2.7055 1.6754 -0.3821 H 0 0 0 0 0 0 -1.9091 -5.0539 0.5866 H 0 0 0 0 0 0 -2.5615 -5.4803 -0.9912 H 0 0 0 0 0 0 -1.4346 -4.1395 -0.8540 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 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 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02664616 > 44.4773 > 6.92831e-05 > 1 > ZINC02664616-303 $$$$ ZINC02692995 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.3474 1.3217 -0.0388 C 0 0 0 0 0 0 -0.8722 1.7187 1.2193 O 0 0 0 0 0 0 -0.2418 1.2575 2.3571 C 0 0 0 0 0 0 0.9008 0.4204 2.3605 C 0 0 0 0 0 0 1.4726 0.0026 3.5783 C 0 0 0 0 0 0 0.9139 0.4114 4.8094 C 0 0 0 0 0 0 -0.2228 1.2461 4.8077 C 0 0 0 0 0 0 -0.7904 1.6615 3.5896 C 0 0 0 0 0 0 -1.8869 2.4672 3.5760 O 0 0 0 0 0 0 1.5331 -0.0401 6.1313 C 0 0 1 0 0 0 2.9477 0.5078 6.2986 C 0 0 0 0 0 0 4.0418 -0.2877 6.2670 C 0 0 0 0 0 0 5.4759 0.1907 6.4231 C 0 0 0 0 0 0 5.5449 1.5618 7.1143 C 0 0 0 0 0 0 4.5222 2.5450 6.5210 C 0 0 0 0 0 0 3.1072 1.9611 6.5512 C 0 0 0 0 0 0 2.1679 2.7156 6.7949 O 0 0 0 0 0 0 3.9549 -1.6537 6.1377 O 0 0 0 0 0 0 2.7258 -2.2619 6.2348 C 0 0 0 0 0 0 1.5681 -1.5620 6.2520 C 0 0 0 0 0 0 0.2796 -2.2784 6.4352 C 0 0 0 0 0 0 -0.8067 -1.7092 6.5136 O 0 0 0 0 0 0 0.3064 -3.8028 6.5933 C 0 0 0 0 0 0 1.5104 -4.4392 5.8788 C 0 0 0 0 0 0 2.8289 -3.7751 6.3022 C 0 0 0 0 0 0 -0.3786 0.2380 -0.1596 H 0 0 0 0 0 0 0.6772 1.6716 -0.1715 H 0 0 0 0 0 0 -0.9502 1.7591 -0.8347 H 0 0 0 0 0 0 1.3573 0.0852 1.4426 H 0 0 0 0 0 0 2.3444 -0.6355 3.5626 H 0 0 0 0 0 0 -0.6641 1.5719 5.7387 H 0 0 0 0 0 0 -2.1195 2.6319 2.6729 H 0 0 0 0 0 0 0.9312 0.3387 6.9601 H 0 0 0 0 0 0 6.0528 -0.5469 6.9828 H 0 0 0 0 0 0 5.9204 0.2504 5.4288 H 0 0 0 0 0 0 5.3488 1.4423 8.1813 H 0 0 0 0 0 0 6.5519 1.9721 7.0334 H 0 0 0 0 0 0 4.5323 3.4848 7.0737 H 0 0 0 0 0 0 4.7736 2.7794 5.4867 H 0 0 0 0 0 0 -0.6255 -4.2149 6.2056 H 0 0 0 0 0 0 0.3355 -4.0314 7.6586 H 0 0 0 0 0 0 1.3811 -4.3394 4.7997 H 0 0 0 0 0 0 1.5464 -5.5093 6.0851 H 0 0 0 0 0 0 3.6484 -4.1172 5.6686 H 0 0 0 0 0 0 3.0812 -4.0550 7.3259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 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 38 1 0 0 0 15 39 1 0 0 0 16 17 2 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 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 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02692995 > 12.7079 > 7.67039e-05 > 1 > 10_ANR_6_11_20_33 > 10_ANR_6_11_20_33 > ZINC02692995-304 $$$$ ZINC02730326 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.7777 -1.9336 2.1241 C 0 0 0 0 0 0 0.5038 -2.2147 1.3156 C 0 0 0 0 0 0 1.5751 -2.8578 2.2383 C 0 0 0 0 0 0 2.3794 -1.8208 3.0170 C 0 0 0 0 0 0 2.5078 -1.8636 4.2391 O 0 0 0 0 0 0 3.0626 -0.7660 2.1506 C 0 0 0 0 0 0 2.1071 -0.2360 1.0751 C 0 0 0 0 0 0 0.9850 -0.8934 0.7134 C 0 0 0 0 0 0 2.3861 1.0202 0.5412 N 0 0 0 0 0 0 3.5724 1.6480 0.4003 C 0 0 0 0 0 0 3.5834 3.0556 0.3995 C 0 0 0 0 0 0 4.7883 3.7740 0.2398 C 0 0 0 0 0 0 5.9967 3.0579 0.0629 C 0 0 0 0 0 0 6.0007 1.6425 0.0333 C 0 0 0 0 0 0 4.7811 0.9503 0.1951 C 0 0 0 0 0 0 7.2520 0.8580 -0.1690 C 0 0 0 0 0 0 7.2846 -0.3729 -0.2091 O 0 0 0 0 0 0 8.3440 1.6318 -0.3041 O 0 0 0 0 0 0 9.6065 1.0190 -0.4980 C 0 0 0 0 0 0 4.7476 5.2637 0.2638 C 0 0 0 0 0 0 3.7081 5.9131 0.3891 O 0 0 0 0 0 0 5.9615 5.8277 0.1324 O 0 0 0 0 0 0 6.0736 7.2400 0.1424 C 0 0 0 0 0 0 0.1733 -3.1959 0.1767 C 0 0 0 0 0 0 -1.5606 -1.5024 1.4991 H 0 0 0 0 0 0 -1.1790 -2.8465 2.5660 H 0 0 0 0 0 0 -0.5900 -1.2334 2.9397 H 0 0 0 0 0 0 2.2916 -3.4207 1.6402 H 0 0 0 0 0 0 1.1238 -3.5674 2.9319 H 0 0 0 0 0 0 3.9253 -1.2431 1.6899 H 0 0 0 0 0 0 3.4219 0.0484 2.7799 H 0 0 0 0 0 0 0.3306 -0.4575 -0.0288 H 0 0 0 0 0 0 1.6149 1.4977 0.0965 H 0 0 0 0 0 0 2.6581 3.5965 0.5419 H 0 0 0 0 0 0 6.9252 3.5976 -0.0593 H 0 0 0 0 0 0 4.7788 -0.1273 0.1355 H 0 0 0 0 0 0 9.6114 0.4189 -1.4089 H 0 0 0 0 0 0 10.3802 1.7813 -0.5875 H 0 0 0 0 0 0 9.8587 0.3740 0.3448 H 0 0 0 0 0 0 5.7060 7.6522 1.0831 H 0 0 0 0 0 0 7.1175 7.5311 0.0273 H 0 0 0 0 0 0 5.5039 7.6808 -0.6768 H 0 0 0 0 0 0 1.0498 -3.3974 -0.4409 H 0 0 0 0 0 0 -0.1804 -4.1517 0.5654 H 0 0 0 0 0 0 -0.6040 -2.8025 -0.4796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 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 20 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 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 23 40 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 45 1 0 0 0 M END > ZINC02730326 > 8.33906 > 9.55571e-05 > 1 > ZINC02730326-305 $$$$ ZINC02742317 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.7190 -6.9029 -6.6220 C 0 0 0 0 0 0 2.1044 -5.5326 -6.3702 C 0 0 0 0 0 0 2.9638 -4.4694 -5.6851 C 0 0 0 0 0 0 2.5817 -4.3131 -7.1573 C 0 0 0 0 0 0 1.5752 -3.2767 -7.6560 C 0 0 0 0 0 0 3.6765 -4.4528 -8.2071 C 0 0 0 0 0 0 2.3773 -3.5496 -4.6599 C 0 0 0 0 0 0 2.4139 -2.3275 -4.7844 O 0 0 0 0 0 0 1.9168 -4.1868 -3.5699 N 0 0 0 0 0 0 1.2720 -3.6534 -2.4224 C 0 0 0 0 0 0 1.2690 -4.4470 -1.2583 C 0 0 0 0 0 0 0.6342 -4.0046 -0.0777 C 0 0 0 0 0 0 -0.0156 -2.7471 -0.0780 C 0 0 0 0 0 0 -0.0388 -1.9422 -1.2428 C 0 0 0 0 0 0 0.6056 -2.4064 -2.4108 C 0 0 0 0 0 0 -0.7288 -0.6195 -1.2733 C 0 0 0 0 0 0 -0.8183 0.0828 -2.2812 O 0 0 0 0 0 0 -1.2505 -0.2697 -0.0828 O 0 0 0 0 0 0 -1.9315 0.9667 0.0367 C 0 0 0 0 0 0 0.6682 -4.8771 1.1311 C 0 0 0 0 0 0 1.2127 -5.9824 1.1554 O 0 0 0 0 0 0 0.0429 -4.3364 2.1921 O 0 0 0 0 0 0 -0.0003 -5.0559 3.4116 C 0 0 0 0 0 0 0.6155 -5.7222 -6.0803 C 0 0 0 0 0 0 2.4730 -7.5912 -5.8130 H 0 0 0 0 0 0 2.3415 -7.3188 -7.5567 H 0 0 0 0 0 0 3.8053 -6.8503 -6.6851 H 0 0 0 0 0 0 4.0128 -4.6988 -5.5079 H 0 0 0 0 0 0 2.0790 -2.3325 -7.8660 H 0 0 0 0 0 0 1.0964 -3.6240 -8.5717 H 0 0 0 0 0 0 0.7956 -3.0630 -6.9272 H 0 0 0 0 0 0 4.4995 -5.0718 -7.8526 H 0 0 0 0 0 0 3.2743 -4.9014 -9.1158 H 0 0 0 0 0 0 4.0907 -3.4754 -8.4575 H 0 0 0 0 0 0 2.0640 -5.1829 -3.5696 H 0 0 0 0 0 0 1.7673 -5.4064 -1.2621 H 0 0 0 0 0 0 -0.5057 -2.3996 0.8202 H 0 0 0 0 0 0 0.5744 -1.7920 -3.2997 H 0 0 0 0 0 0 -1.2690 1.7996 -0.2028 H 0 0 0 0 0 0 -2.7916 1.0028 -0.6333 H 0 0 0 0 0 0 -2.2887 1.0977 1.0580 H 0 0 0 0 0 0 -0.5109 -6.0109 3.2814 H 0 0 0 0 0 0 1.0064 -5.2476 3.7854 H 0 0 0 0 0 0 -0.5396 -4.4805 4.1639 H 0 0 0 0 0 0 0.1243 -4.7958 -5.7866 H 0 0 0 0 0 0 0.1080 -6.1025 -6.9674 H 0 0 0 0 0 0 0.4690 -6.4368 -5.2700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 4 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 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 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 20 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 19 39 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 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC02742317 > 22.8175 > 6.39861e-05 > 1 > ZINC02742317-306 $$$$ ZINC02754365 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.5472 0.4408 -3.1018 C 0 0 0 0 0 0 -2.7074 1.1443 -2.3829 C 0 0 0 0 0 0 -3.0742 0.4780 -1.0793 C 0 0 0 0 0 0 -3.9261 -0.6001 -1.0391 C 0 0 0 0 0 0 -4.2158 -1.1303 0.5880 S 0 0 0 0 0 0 -3.1865 0.1173 1.2545 C 0 0 0 0 0 0 -2.6296 0.8741 0.2378 C 0 0 0 0 0 0 -1.6964 2.0126 0.5359 C 0 0 0 0 0 0 -1.8062 2.7336 1.5237 O 0 0 0 0 0 0 -0.6608 2.1436 -0.2819 N 0 0 0 0 0 0 -2.9867 0.3073 2.5883 N 0 0 0 0 0 0 -3.4143 -0.4049 3.6427 C 0 0 0 0 0 0 -3.9708 -1.4994 3.5822 O 0 0 0 0 0 0 -3.0491 0.1895 4.9704 C 0 0 0 0 0 0 -2.6912 -0.5404 6.1371 C 0 0 0 0 0 0 -2.4233 0.2849 7.1374 N 0 0 0 0 0 0 -2.6419 1.5283 6.6501 N 0 0 0 0 0 0 -3.0442 1.5143 5.3226 C 0 0 0 0 0 0 -3.3644 2.7695 4.5672 C 0 0 0 0 0 0 -2.4182 2.6575 7.5353 C 0 0 0 0 0 0 -0.9657 3.1420 7.4637 C 0 0 0 0 0 0 -2.5716 -2.0224 6.3471 C 0 0 0 0 0 0 -4.5964 -1.3019 -2.1764 C 0 0 0 0 0 0 -0.6445 0.4096 -2.4938 H 0 0 0 0 0 0 -1.8063 -0.5885 -3.3505 H 0 0 0 0 0 0 -1.3038 0.9504 -4.0345 H 0 0 0 0 0 0 -3.5717 1.1589 -3.0479 H 0 0 0 0 0 0 -2.4696 2.1973 -2.2327 H 0 0 0 0 0 0 -0.5597 1.5022 -1.0510 H 0 0 0 0 0 0 0.0155 2.8643 -0.0896 H 0 0 0 0 0 0 -2.4700 1.1434 2.8251 H 0 0 0 0 0 0 -3.9584 3.4537 5.1716 H 0 0 0 0 0 0 -2.4510 3.2852 4.2700 H 0 0 0 0 0 0 -3.9443 2.5644 3.6681 H 0 0 0 0 0 0 -3.1069 3.4620 7.2812 H 0 0 0 0 0 0 -2.6619 2.3549 8.5549 H 0 0 0 0 0 0 -0.2782 2.3430 7.7441 H 0 0 0 0 0 0 -0.7074 3.4664 6.4557 H 0 0 0 0 0 0 -0.7994 3.9793 8.1411 H 0 0 0 0 0 0 -1.9199 -2.4709 5.5978 H 0 0 0 0 0 0 -2.1622 -2.2582 7.3296 H 0 0 0 0 0 0 -3.5465 -2.5032 6.2680 H 0 0 0 0 0 0 -3.8638 -1.7239 -2.8636 H 0 0 0 0 0 0 -5.2221 -2.1204 -1.8191 H 0 0 0 0 0 0 -5.2361 -0.6183 -2.7344 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 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 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 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 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 23 45 1 0 0 0 M END > ZINC02754365 > -19.1081 > 4.46718e-05 > 1 > ZINC02754365-307 $$$$ ZINC02755226 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.5891 2.9222 -4.3029 C 0 0 0 0 0 0 6.2674 2.2054 -4.0753 C 0 0 0 0 0 0 6.2910 0.8083 -3.9349 C 0 0 0 0 0 0 5.1073 0.0799 -3.7345 C 0 0 0 0 0 0 3.8634 0.7557 -3.6513 C 0 0 0 0 0 0 3.8312 2.1840 -3.7255 C 0 0 0 0 0 0 5.0358 2.9052 -3.9941 C 0 0 0 0 0 0 5.0273 4.4158 -4.2142 C 0 0 0 0 0 0 2.2520 3.0795 -3.4510 S 0 0 0 0 0 0 1.3091 2.7540 -4.5305 O 0 0 0 0 0 0 2.4626 4.4778 -3.0492 O 0 0 0 0 0 0 1.5441 2.3704 -2.0450 N 0 0 0 0 0 0 2.0958 2.3095 -0.7614 C 0 0 0 0 0 0 1.4936 1.8562 0.4052 C 0 0 0 0 0 0 2.4117 1.8659 1.4983 C 0 0 0 0 0 0 3.6277 2.3487 1.1847 C 0 0 0 0 0 0 3.7575 2.8271 -0.4717 S 0 0 0 0 0 0 4.5936 2.3934 2.2971 C 0 0 0 0 0 0 3.7253 1.9434 3.5018 C 0 0 0 0 0 0 2.3485 1.4847 2.9371 C 0 0 0 0 0 0 0.0837 1.3827 0.5395 C 0 0 0 0 0 0 -0.2521 0.4505 1.2610 O 0 0 0 0 0 0 -0.8210 2.0935 -0.1248 N 0 0 0 0 0 0 2.5950 -0.0788 -3.4801 C 0 0 0 0 0 0 5.2105 -1.4314 -3.6000 C 0 0 0 0 0 0 7.6402 3.3166 -5.3180 H 0 0 0 0 0 0 7.7093 3.7451 -3.5977 H 0 0 0 0 0 0 8.4370 2.2506 -4.1656 H 0 0 0 0 0 0 7.2341 0.2836 -3.9947 H 0 0 0 0 0 0 4.9740 4.9391 -3.2591 H 0 0 0 0 0 0 5.9041 4.7816 -4.7439 H 0 0 0 0 0 0 4.1775 4.7132 -4.8286 H 0 0 0 0 0 0 0.7037 1.8570 -2.2523 H 0 0 0 0 0 0 5.4175 1.7024 2.1157 H 0 0 0 0 0 0 5.0015 3.3954 2.4345 H 0 0 0 0 0 0 4.2093 1.1628 4.0895 H 0 0 0 0 0 0 3.5711 2.7944 4.1662 H 0 0 0 0 0 0 2.2192 0.4069 3.0438 H 0 0 0 0 0 0 1.5189 1.9720 3.4505 H 0 0 0 0 0 0 -1.7920 1.8468 -0.0251 H 0 0 0 0 0 0 -0.5229 2.9065 -0.6442 H 0 0 0 0 0 0 1.7234 0.3859 -3.9341 H 0 0 0 0 0 0 2.6778 -1.0503 -3.9645 H 0 0 0 0 0 0 2.3934 -0.2476 -2.4221 H 0 0 0 0 0 0 4.8067 -1.9221 -4.4859 H 0 0 0 0 0 0 6.2464 -1.7518 -3.4865 H 0 0 0 0 0 0 4.6647 -1.7819 -2.7235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 25 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 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 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 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 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 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 40 1 0 0 0 23 41 1 0 0 0 24 42 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 25 47 1 0 0 0 M END > ZINC02755226 > 23.0924 > 6.10209e-05 > 1 > ZINC02755226-308 $$$$ ZINC02758422 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.3868 -3.9304 6.9761 C 0 0 0 0 0 0 3.6821 -4.3967 5.5449 C 0 0 0 0 0 0 2.8914 -3.6737 4.6109 O 0 0 0 0 0 0 3.3310 -2.4950 4.1058 C 0 0 0 0 0 0 4.4341 -2.0208 4.3888 O 0 0 0 0 0 0 2.3568 -1.8179 3.1868 C 0 0 0 0 0 0 1.2899 -2.4263 2.5904 C 0 0 0 0 0 0 0.4666 -1.7576 1.7138 O 0 0 0 0 0 0 0.8210 -0.5181 1.2407 C 0 0 0 0 0 0 1.8439 0.1864 1.7666 C 0 0 0 0 0 0 2.6546 -0.3357 2.9427 C 0 0 1 0 0 0 3.7126 -0.2159 2.7045 H 0 0 0 0 0 0 2.2411 0.4431 4.1791 C 0 0 0 0 0 0 0.9673 0.4579 4.8183 C 0 0 0 0 0 0 0.9352 1.2489 5.8748 N 0 0 0 0 0 0 2.1766 1.7680 5.9482 N 0 0 0 0 0 0 2.9952 1.2947 4.9397 C 0 0 0 0 0 0 4.4230 1.7093 4.7927 C 0 0 0 0 0 0 2.4856 2.7024 7.0110 C 0 0 0 0 0 0 2.2363 1.4847 1.1594 C 0 0 0 0 0 0 3.1850 2.1609 1.5563 O 0 0 0 0 0 0 1.4521 1.9850 -0.0589 C 0 0 0 0 0 0 -0.0001 1.4773 -0.0603 C 0 0 0 0 0 0 -0.0627 -0.0497 0.0984 C 0 0 0 0 0 0 0.8833 -3.7401 2.7253 N 0 0 0 0 0 0 2.3308 -4.0492 7.2187 H 0 0 0 0 0 0 3.9642 -4.5073 7.6983 H 0 0 0 0 0 0 3.6455 -2.8792 7.1090 H 0 0 0 0 0 0 3.4371 -5.4545 5.4497 H 0 0 0 0 0 0 4.7456 -4.3043 5.3184 H 0 0 0 0 0 0 0.0713 -0.0802 4.5438 H 0 0 0 0 0 0 4.5046 2.5644 4.1217 H 0 0 0 0 0 0 4.8633 1.9820 5.7510 H 0 0 0 0 0 0 5.0212 0.8984 4.3778 H 0 0 0 0 0 0 2.9484 3.5956 6.5917 H 0 0 0 0 0 0 1.5770 2.9933 7.5398 H 0 0 0 0 0 0 3.1727 2.2371 7.7174 H 0 0 0 0 0 0 1.9704 1.6478 -0.9564 H 0 0 0 0 0 0 1.4721 3.0750 -0.0699 H 0 0 0 0 0 0 -0.5033 1.7797 -0.9791 H 0 0 0 0 0 0 -0.5458 1.9506 0.7580 H 0 0 0 0 0 0 -1.0898 -0.3734 0.2724 H 0 0 0 0 0 0 0.2744 -0.5396 -0.8159 H 0 0 0 0 0 0 1.2845 -4.3130 3.4579 H 0 0 0 0 0 0 -0.0108 -4.0429 2.3669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 2 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 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02758422 > 11_R_6_10_13_12 > 27.1421 > 8.6066e-05 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC02758422-309 $$$$ ZINC02758423 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.0195 -0.2817 2.4096 C 0 0 0 0 0 0 -1.5088 -0.6276 1.0051 C 0 0 0 0 0 0 -0.2852 0.0448 0.7389 O 0 0 0 0 0 0 -0.2882 1.2951 0.2150 C 0 0 0 0 0 0 -1.3279 1.8839 -0.0924 O 0 0 0 0 0 0 1.0767 1.8992 0.0557 C 0 0 0 0 0 0 2.2489 1.1993 0.0698 C 0 0 0 0 0 0 3.4651 1.8090 -0.1361 O 0 0 0 0 0 0 3.5258 3.1155 -0.5547 C 0 0 0 0 0 0 2.4336 3.9060 -0.6019 C 0 0 0 0 0 0 1.0681 3.4173 -0.1447 C 0 0 2 0 0 0 0.3395 3.6686 -0.9172 H 0 0 0 0 0 0 0.7558 4.0741 1.1883 C 0 0 0 0 0 0 1.4577 3.9297 2.4203 C 0 0 0 0 0 0 0.9191 4.6319 3.3998 N 0 0 0 0 0 0 -0.1399 5.2454 2.8357 N 0 0 0 0 0 0 -0.2646 4.9325 1.4950 C 0 0 0 0 0 0 -1.3571 5.4782 0.6343 C 0 0 0 0 0 0 -0.9700 6.1070 3.6523 C 0 0 0 0 0 0 2.5385 5.2734 -1.1702 C 0 0 0 0 0 0 1.5652 5.9870 -1.4115 O 0 0 0 0 0 0 3.9365 5.8202 -1.4731 C 0 0 0 0 0 0 4.8772 4.7114 -1.9745 C 0 0 0 0 0 0 4.9203 3.5237 -0.9994 C 0 0 0 0 0 0 2.4180 -0.1599 0.2528 N 0 0 0 0 0 0 -2.9387 -0.8235 2.6318 H 0 0 0 0 0 0 -1.2840 -0.5420 3.1709 H 0 0 0 0 0 0 -2.2330 0.7840 2.4996 H 0 0 0 0 0 0 -2.2613 -0.3937 0.2502 H 0 0 0 0 0 0 -1.3279 -1.7004 0.9384 H 0 0 0 0 0 0 2.3354 3.3347 2.6282 H 0 0 0 0 0 0 -2.2179 4.8097 0.6405 H 0 0 0 0 0 0 -1.6823 6.4609 0.9740 H 0 0 0 0 0 0 -1.0224 5.5852 -0.3972 H 0 0 0 0 0 0 -0.8320 7.1435 3.3453 H 0 0 0 0 0 0 -2.0173 5.8308 3.5311 H 0 0 0 0 0 0 -0.7009 6.0107 4.7050 H 0 0 0 0 0 0 3.8563 6.6156 -2.2144 H 0 0 0 0 0 0 4.3310 6.2701 -0.5621 H 0 0 0 0 0 0 4.5353 4.3668 -2.9520 H 0 0 0 0 0 0 5.8812 5.1091 -2.1247 H 0 0 0 0 0 0 5.4925 3.7892 -0.1095 H 0 0 0 0 0 0 5.4250 2.6722 -1.4577 H 0 0 0 0 0 0 1.6388 -0.7207 0.5757 H 0 0 0 0 0 0 3.3368 -0.5513 0.4012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 2 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 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02758423 > 11_S_6_10_13_12 > 26.9183 > 0.000148435 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC02758423-310 $$$$ ZINC02759251 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.8969 -1.5406 -2.9954 C 0 0 0 0 0 0 -0.5236 -1.9779 -3.5111 C 0 0 0 0 0 0 0.3833 -2.0069 -2.4241 O 0 0 0 0 0 0 1.6941 -2.2353 -2.6477 C 0 0 0 0 0 0 2.1433 -2.4801 -3.7722 O 0 0 0 0 0 0 2.5234 -2.1543 -1.3979 C 0 0 0 0 0 0 3.8610 -2.4164 -1.3965 C 0 0 0 0 0 0 4.6114 -2.4029 -0.2439 O 0 0 0 0 0 0 3.9961 -2.3202 0.9812 C 0 0 0 0 0 0 2.6780 -2.0631 1.1064 C 0 0 0 0 0 0 1.7899 -1.7932 -0.0990 C 0 0 1 0 0 0 0.9034 -2.4215 -0.0055 H 0 0 0 0 0 0 1.4639 -0.3089 -0.1122 C 0 0 0 0 0 0 2.3404 0.7737 -0.4151 C 0 0 0 0 0 0 1.7472 1.9500 -0.3291 N 0 0 0 0 0 0 0.4805 1.6667 0.0300 N 0 0 0 0 0 0 0.2730 0.3072 0.1648 C 0 0 0 0 0 0 -1.0503 -0.2648 0.5569 C 0 0 0 0 0 0 -0.4568 2.7546 0.2203 C 0 0 0 0 0 0 2.0493 -2.1142 2.4484 C 0 0 0 0 0 0 0.8330 -2.0577 2.6338 O 0 0 0 0 0 0 2.9715 -2.2502 3.6659 C 0 0 0 0 0 0 4.2186 -3.1288 3.3958 C 0 0 0 0 0 0 4.9464 -2.6073 2.1337 C 0 0 0 0 0 0 3.8219 -4.6108 3.2069 C 0 0 0 0 0 0 5.1681 -3.0359 4.6049 C 0 0 0 0 0 0 4.6430 -2.7353 -2.4899 N 0 0 0 0 0 0 -2.2687 -2.2301 -2.2374 H 0 0 0 0 0 0 -1.8466 -0.5461 -2.5514 H 0 0 0 0 0 0 -2.6238 -1.5090 -3.8069 H 0 0 0 0 0 0 -0.1715 -1.2812 -4.2736 H 0 0 0 0 0 0 -0.5834 -2.9663 -3.9687 H 0 0 0 0 0 0 3.3847 0.7367 -0.6912 H 0 0 0 0 0 0 -1.8704 0.2759 0.0856 H 0 0 0 0 0 0 -1.1313 -1.3094 0.2591 H 0 0 0 0 0 0 -1.1826 -0.2148 1.6376 H 0 0 0 0 0 0 -0.9667 2.6378 1.1765 H 0 0 0 0 0 0 0.0647 3.7126 0.2157 H 0 0 0 0 0 0 -1.1917 2.7478 -0.5842 H 0 0 0 0 0 0 2.3956 -2.6516 4.5001 H 0 0 0 0 0 0 3.2770 -1.2441 3.9539 H 0 0 0 0 0 0 5.7130 -3.3118 1.8071 H 0 0 0 0 0 0 5.4642 -1.6729 2.3549 H 0 0 0 0 0 0 4.7004 -5.2411 3.0632 H 0 0 0 0 0 0 3.2886 -4.9926 4.0785 H 0 0 0 0 0 0 3.1769 -4.7630 2.3410 H 0 0 0 0 0 0 5.4800 -2.0076 4.7925 H 0 0 0 0 0 0 4.6910 -3.4016 5.5152 H 0 0 0 0 0 0 6.0717 -3.6267 4.4491 H 0 0 0 0 0 0 4.2367 -2.7562 -3.4204 H 0 0 0 0 0 0 5.6429 -2.8564 -2.4265 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 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 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 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 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02759251 > 11_R_6_10_13_12 > 32.055 > 6.81063e-05 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC02759251-311 $$$$ ZINC02759252 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2463 0.5304 3.5404 C 0 0 0 0 0 0 -0.5509 1.8294 3.3671 C 0 0 0 0 0 0 -1.9470 1.5627 3.3685 O 0 0 0 0 0 0 -2.5877 1.2491 2.2157 C 0 0 0 0 0 0 -2.0144 1.2216 1.1236 O 0 0 0 0 0 0 -4.0440 0.9286 2.3880 C 0 0 0 0 0 0 -4.7895 1.2369 3.4896 C 0 0 0 0 0 0 -6.1355 0.9593 3.5592 O 0 0 0 0 0 0 -6.8189 0.5613 2.4364 C 0 0 0 0 0 0 -6.1873 0.2166 1.2966 C 0 0 0 0 0 0 -4.6708 0.2083 1.1909 C 0 0 2 0 0 0 -4.3893 0.7250 0.2720 H 0 0 0 0 0 0 -4.2102 -1.2384 1.2148 C 0 0 0 0 0 0 -4.3773 -2.1916 2.2611 C 0 0 0 0 0 0 -3.8520 -3.3670 1.9696 N 0 0 0 0 0 0 -3.3336 -3.2106 0.7356 N 0 0 0 0 0 0 -3.5376 -1.9335 0.2472 C 0 0 0 0 0 0 -3.0616 -1.4949 -1.0993 C 0 0 0 0 0 0 -2.6661 -4.3319 0.1067 C 0 0 0 0 0 0 -6.9829 -0.1337 0.0942 C 0 0 0 0 0 0 -6.4822 -0.3946 -0.9998 O 0 0 0 0 0 0 -8.5135 -0.1160 0.2092 C 0 0 0 0 0 0 -9.0380 -0.4027 1.6389 C 0 0 0 0 0 0 -8.3249 0.5379 2.6391 C 0 0 0 0 0 0 -8.7990 -1.8797 2.0291 C 0 0 0 0 0 0 -10.5538 -0.1334 1.6808 C 0 0 0 0 0 0 -4.3675 1.8632 4.6468 N 0 0 0 0 0 0 -0.0294 0.0196 4.4630 H 0 0 0 0 0 0 1.3163 0.7345 3.5765 H 0 0 0 0 0 0 0.0676 -0.1549 2.7109 H 0 0 0 0 0 0 -0.3333 2.5024 4.1965 H 0 0 0 0 0 0 -0.2486 2.3518 2.4579 H 0 0 0 0 0 0 -4.8605 -2.0606 3.2188 H 0 0 0 0 0 0 -2.0681 -1.0524 -1.0277 H 0 0 0 0 0 0 -3.0177 -2.3275 -1.8004 H 0 0 0 0 0 0 -3.7324 -0.7480 -1.5233 H 0 0 0 0 0 0 -3.2665 -4.6912 -0.7288 H 0 0 0 0 0 0 -1.6882 -4.0194 -0.2592 H 0 0 0 0 0 0 -2.5306 -5.1451 0.8208 H 0 0 0 0 0 0 -8.9240 -0.8376 -0.4975 H 0 0 0 0 0 0 -8.8489 0.8669 -0.1213 H 0 0 0 0 0 0 -8.5482 0.2527 3.6683 H 0 0 0 0 0 0 -8.6809 1.5621 2.5189 H 0 0 0 0 0 0 -9.1956 -2.0974 3.0216 H 0 0 0 0 0 0 -9.2882 -2.5586 1.3294 H 0 0 0 0 0 0 -7.7409 -2.1438 2.0447 H 0 0 0 0 0 0 -10.7865 0.8972 1.4099 H 0 0 0 0 0 0 -11.0925 -0.7811 0.9877 H 0 0 0 0 0 0 -10.9627 -0.3086 2.6768 H 0 0 0 0 0 0 -3.3759 1.9820 4.8158 H 0 0 0 0 0 0 -4.9622 1.8962 5.4621 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 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 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 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 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02759252 > 11_S_6_10_13_12 > 32.8541 > 4.36965e-05 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC02759252-312 $$$$ ZINC02763028 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.1741 -1.8041 5.3787 C 0 0 0 0 0 0 -5.8734 -0.4481 5.9493 C 0 0 0 0 0 0 -4.8329 0.4683 5.6286 C 0 0 0 0 0 0 -5.0013 1.5421 6.4546 C 0 0 0 0 0 0 -6.1209 1.2562 7.2088 N 0 0 0 0 0 0 -6.6523 0.0498 6.9027 N 0 0 0 0 0 0 -6.7489 2.0575 8.2353 C 0 0 0 0 0 0 -3.7391 0.2722 4.6232 C 0 0 0 0 0 0 -3.4351 -0.8558 4.2408 O 0 0 0 0 0 0 -3.1789 1.4133 4.1907 N 0 0 0 0 0 0 -2.1880 1.6112 3.2788 C 0 0 0 0 0 0 -1.4388 2.7639 3.1340 C 0 0 0 0 0 0 -0.5339 2.7359 2.0034 C 0 0 0 0 0 0 -0.5519 1.5052 1.3744 C 0 0 0 0 0 0 -1.7188 0.4314 2.0842 S 0 0 0 0 0 0 0.1987 1.0171 0.1751 C 0 0 0 0 0 0 -0.3898 1.4874 -1.1725 C 0 0 0 0 0 0 -1.0689 2.8741 -1.1683 C 0 0 0 0 0 0 -0.1251 4.0794 -1.0091 C 0 0 0 0 0 0 0.8774 4.0368 0.1618 C 0 0 0 0 0 0 0.2961 3.9466 1.5914 C 0 0 0 0 0 0 -1.6239 3.9222 4.0734 C 0 0 0 0 0 0 -2.7126 4.2457 4.5410 O 0 0 0 0 0 0 -0.5119 4.5219 4.4793 N 0 0 0 0 0 0 -5.3824 -2.5113 5.6252 H 0 0 0 0 0 0 -7.1117 -2.2046 5.7646 H 0 0 0 0 0 0 -6.2520 -1.7607 4.2927 H 0 0 0 0 0 0 -4.4413 2.4586 6.5707 H 0 0 0 0 0 0 -7.7871 2.2511 7.9646 H 0 0 0 0 0 0 -6.7217 1.5223 9.1847 H 0 0 0 0 0 0 -6.2260 3.0075 8.3453 H 0 0 0 0 0 0 -3.5309 2.2601 4.6143 H 0 0 0 0 0 0 0.2037 -0.0739 0.1768 H 0 0 0 0 0 0 1.2524 1.2675 0.2647 H 0 0 0 0 0 0 0.3657 1.4239 -1.9562 H 0 0 0 0 0 0 -1.1617 0.7692 -1.4526 H 0 0 0 0 0 0 -1.6002 2.9926 -2.1135 H 0 0 0 0 0 0 -1.8542 2.9117 -0.4128 H 0 0 0 0 0 0 0.4423 4.1938 -1.9337 H 0 0 0 0 0 0 -0.7307 4.9829 -0.9261 H 0 0 0 0 0 0 1.6376 3.2807 -0.0082 H 0 0 0 0 0 0 1.4441 4.9676 0.1148 H 0 0 0 0 0 0 1.1361 4.0410 2.2793 H 0 0 0 0 0 0 -0.2995 4.8493 1.7324 H 0 0 0 0 0 0 0.3788 4.1801 4.1590 H 0 0 0 0 0 0 -0.5893 5.2725 5.1459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 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 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 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 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 21 1 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 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02763028 > -9.4454 > 8.68415e-05 > 1 > ZINC02763028-313 $$$$ ZINC02770132 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3947 4.5578 5.3333 C 0 0 0 0 0 0 -1.7418 4.4336 4.6118 C 0 0 0 0 0 0 -1.6833 3.4457 3.5504 N 0 0 0 0 0 0 -1.4672 3.6192 2.1972 C 0 0 0 0 0 0 -1.4924 2.3757 1.6204 C 0 0 0 0 0 0 -1.7251 1.4977 2.7256 C 0 0 0 0 0 0 -1.8370 2.1482 3.8686 N 0 0 0 0 0 0 -1.8526 0.0021 2.7460 C 0 0 0 0 0 0 -1.3060 2.0333 0.1456 C 0 0 1 0 0 0 -1.2541 2.9205 -0.4856 H 0 0 0 0 0 0 0.0135 1.2916 -0.0233 C 0 0 0 0 0 0 0.0591 -0.0165 -0.3522 C 0 0 0 0 0 0 1.3299 -0.8335 -0.4975 C 0 0 0 0 0 0 2.4932 -0.1800 0.2628 C 0 0 0 0 0 0 2.6095 1.3171 -0.0696 C 0 0 0 0 0 0 1.2802 2.0590 0.1129 C 0 0 0 0 0 0 1.3211 3.2731 0.3101 O 0 0 0 0 0 0 -1.0745 -0.7592 -0.5717 O 0 0 0 0 0 0 -2.3021 -0.1443 -0.6495 C 0 0 0 0 0 0 -2.4799 1.1708 -0.3381 C 0 0 0 0 0 0 -3.8144 1.8466 -0.4720 C 0 0 0 0 0 0 -4.8760 1.2569 -0.6998 O 0 0 0 0 0 0 -3.7482 3.1840 -0.3152 O 0 0 0 0 0 0 -4.9385 3.9505 -0.3543 C 0 0 0 0 0 0 -3.2711 -1.0318 -1.0769 N 0 0 0 0 0 0 -1.2540 4.9711 1.5960 C 0 0 0 0 0 0 -0.1043 3.6045 5.7764 H 0 0 0 0 0 0 0.3942 4.8579 4.6434 H 0 0 0 0 0 0 -0.4451 5.2971 6.1322 H 0 0 0 0 0 0 -2.0445 5.3934 4.1940 H 0 0 0 0 0 0 -2.5213 4.1403 5.3164 H 0 0 0 0 0 0 -0.9966 -0.4728 2.2694 H 0 0 0 0 0 0 -1.9110 -0.3804 3.7653 H 0 0 0 0 0 0 -2.7531 -0.3203 2.2246 H 0 0 0 0 0 0 1.1581 -1.8473 -0.1333 H 0 0 0 0 0 0 1.5666 -0.9126 -1.5593 H 0 0 0 0 0 0 2.3385 -0.2984 1.3368 H 0 0 0 0 0 0 3.4278 -0.6906 0.0294 H 0 0 0 0 0 0 3.3657 1.7866 0.5599 H 0 0 0 0 0 0 2.9296 1.4491 -1.1030 H 0 0 0 0 0 0 -4.7062 5.0045 -0.2034 H 0 0 0 0 0 0 -5.4379 3.8445 -1.3182 H 0 0 0 0 0 0 -5.6268 3.6368 0.4316 H 0 0 0 0 0 0 -3.0852 -2.0150 -1.2085 H 0 0 0 0 0 0 -4.2437 -0.7418 -1.1147 H 0 0 0 0 0 0 -2.1798 5.5453 1.6016 H 0 0 0 0 0 0 -0.5004 5.5271 2.1534 H 0 0 0 0 0 0 -0.9081 4.9022 0.5660 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 7 1 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 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 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 18 19 1 0 0 0 19 20 2 0 0 0 19 25 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 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02770132 > 9_S_20_11_5_10 > 21.2843 > 9.35875e-05 > 1 > 9_S_20_11_5_10 > 9_S_20_11_5_10 > ZINC02770132-314 $$$$ ZINC02770536 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.3923 1.6754 1.7123 C 0 0 0 0 0 0 -6.1410 0.9773 1.1669 C 0 0 0 0 0 0 -5.0093 1.1489 2.0588 N 0 0 0 0 0 0 -3.9964 2.0882 2.0267 C 0 0 0 0 0 0 -3.1694 1.8271 3.0874 C 0 0 0 0 0 0 -3.7816 0.7021 3.7234 C 0 0 0 0 0 0 -4.8772 0.3084 3.1013 N 0 0 0 0 0 0 -3.3501 -0.0526 4.9471 C 0 0 0 0 0 0 -1.8975 2.5751 3.4700 C 0 0 1 0 0 0 -1.6562 3.3684 2.7617 H 0 0 0 0 0 0 -2.0906 3.2258 4.8318 C 0 0 0 0 0 0 -1.4259 2.7979 5.9252 C 0 0 0 0 0 0 -1.5930 3.3664 7.3226 C 0 0 0 0 0 0 -2.9364 4.0977 7.4620 C 0 0 0 0 0 0 -3.1657 5.0772 6.2983 C 0 0 0 0 0 0 -2.9887 4.4065 4.9310 C 0 0 0 0 0 0 -3.5601 4.9093 3.9641 O 0 0 0 0 0 0 -0.5273 1.7603 5.8797 O 0 0 0 0 0 0 -0.1280 1.2369 4.6717 C 0 0 0 0 0 0 -0.7239 1.5923 3.4965 C 0 0 0 0 0 0 -0.3103 1.0941 2.1443 C 0 0 0 0 0 0 -0.5783 1.6843 1.0946 O 0 0 0 0 0 0 0.3773 -0.0739 2.1736 O 0 0 0 0 0 0 0.7561 -0.7153 0.9633 C 0 0 0 0 0 0 -0.3667 -1.6361 0.4686 C 0 0 0 0 0 0 0.9259 0.3610 4.8501 N 0 0 0 0 0 0 -3.9158 3.1465 0.9741 C 0 0 0 0 0 0 -7.6668 1.2701 2.6869 H 0 0 0 0 0 0 -7.2240 2.7457 1.8328 H 0 0 0 0 0 0 -8.2402 1.5395 1.0417 H 0 0 0 0 0 0 -5.8822 1.3619 0.1806 H 0 0 0 0 0 0 -6.3283 -0.0903 1.0447 H 0 0 0 0 0 0 -3.2584 0.6104 5.8058 H 0 0 0 0 0 0 -4.0680 -0.8296 5.2112 H 0 0 0 0 0 0 -2.3882 -0.5380 4.7881 H 0 0 0 0 0 0 -1.5179 2.5636 8.0573 H 0 0 0 0 0 0 -0.7662 4.0516 7.5141 H 0 0 0 0 0 0 -3.7481 3.3682 7.4819 H 0 0 0 0 0 0 -2.9778 4.6285 8.4134 H 0 0 0 0 0 0 -4.1669 5.5048 6.3552 H 0 0 0 0 0 0 -2.4617 5.9068 6.3602 H 0 0 0 0 0 0 1.6513 -1.3060 1.1576 H 0 0 0 0 0 0 1.0265 0.0131 0.1970 H 0 0 0 0 0 0 -0.6199 -2.3857 1.2185 H 0 0 0 0 0 0 -1.2708 -1.0689 0.2435 H 0 0 0 0 0 0 -0.0681 -2.1578 -0.4404 H 0 0 0 0 0 0 1.2215 -0.2310 4.0833 H 0 0 0 0 0 0 1.2048 0.0637 5.7739 H 0 0 0 0 0 0 -3.4455 2.7549 0.0725 H 0 0 0 0 0 0 -4.9052 3.5209 0.7137 H 0 0 0 0 0 0 -3.3307 3.9993 1.3157 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 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 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 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 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 21 22 2 0 0 0 21 23 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 44 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 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02770536 > 9_S_20_11_5_10 > 21.8281 > 9.40659e-05 > 1 > 9_S_20_11_5_10 > 9_S_20_11_5_10 > ZINC02770536-315 $$$$ ZINC02770537 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.3056 4.2321 4.4624 C 0 0 0 0 0 0 -0.0650 2.7464 4.3848 C 0 0 0 0 0 0 -0.5678 2.3954 3.0697 N 0 0 0 0 0 0 -1.8699 2.3331 2.6111 C 0 0 0 0 0 0 -1.8173 1.9507 1.2966 C 0 0 0 0 0 0 -0.4170 1.8175 1.0395 C 0 0 0 0 0 0 0.3166 2.0907 2.1024 N 0 0 0 0 0 0 0.2865 1.4286 -0.2281 C 0 0 0 0 0 0 -2.9946 1.7335 0.3530 C 0 0 2 0 0 0 -3.9500 1.9671 0.8241 H 0 0 0 0 0 0 -3.0417 0.2692 -0.0572 C 0 0 0 0 0 0 -2.7645 -0.1262 -1.3171 C 0 0 0 0 0 0 -2.7528 -1.5673 -1.7935 C 0 0 0 0 0 0 -2.5770 -2.5356 -0.6142 C 0 0 0 0 0 0 -3.5482 -2.2064 0.5324 C 0 0 0 0 0 0 -3.4731 -0.7338 0.9521 C 0 0 0 0 0 0 -3.8231 -0.4410 2.0951 O 0 0 0 0 0 0 -2.4337 0.7628 -2.3104 O 0 0 0 0 0 0 -2.5535 2.1173 -2.1014 C 0 0 0 0 0 0 -2.8331 2.6377 -0.8714 C 0 0 0 0 0 0 -3.0157 4.0970 -0.5847 C 0 0 0 0 0 0 -3.6475 4.5218 0.3859 O 0 0 0 0 0 0 -2.4102 4.9134 -1.4815 O 0 0 0 0 0 0 -2.4058 6.3205 -1.2824 C 0 0 0 0 0 0 -1.2138 6.7359 -0.4104 C 0 0 0 0 0 0 -2.3714 2.8073 -3.2850 N 0 0 0 0 0 0 -3.0462 2.6433 3.4798 C 0 0 0 0 0 0 0.6883 4.4886 5.4498 H 0 0 0 0 0 0 1.0758 4.4766 3.7300 H 0 0 0 0 0 0 -0.5592 4.8640 4.2598 H 0 0 0 0 0 0 -0.8142 2.4934 5.1346 H 0 0 0 0 0 0 0.8084 2.1287 4.5990 H 0 0 0 0 0 0 -0.0639 0.4644 -0.5925 H 0 0 0 0 0 0 1.3636 1.3484 -0.0789 H 0 0 0 0 0 0 0.1198 2.1683 -1.0100 H 0 0 0 0 0 0 -1.9542 -1.7064 -2.5234 H 0 0 0 0 0 0 -3.6934 -1.7644 -2.3093 H 0 0 0 0 0 0 -1.5519 -2.4764 -0.2439 H 0 0 0 0 0 0 -2.7237 -3.5633 -0.9474 H 0 0 0 0 0 0 -3.3362 -2.8324 1.3994 H 0 0 0 0 0 0 -4.5735 -2.4186 0.2300 H 0 0 0 0 0 0 -2.3280 6.8015 -2.2574 H 0 0 0 0 0 0 -3.3451 6.6611 -0.8434 H 0 0 0 0 0 0 -1.1848 7.8179 -0.2833 H 0 0 0 0 0 0 -1.2760 6.2871 0.5818 H 0 0 0 0 0 0 -0.2705 6.4250 -0.8596 H 0 0 0 0 0 0 -2.0339 2.3381 -4.1128 H 0 0 0 0 0 0 -2.2557 3.8133 -3.2657 H 0 0 0 0 0 0 -2.8157 3.4309 4.1962 H 0 0 0 0 0 0 -3.8928 2.9870 2.8868 H 0 0 0 0 0 0 -3.3587 1.7562 4.0303 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 31 1 0 0 0 2 32 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 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 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 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 21 22 2 0 0 0 21 23 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 44 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 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02770537 > 9_R_20_11_5_10 > 21.746 > 0.000148825 > 1 > 9_R_20_11_5_10 > 9_R_20_11_5_10 > ZINC02770537-316 $$$$ ZINC02770625 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1547 -9.0907 -0.2258 C 0 0 0 0 0 0 -0.6897 -8.3659 0.8251 C 0 0 0 0 0 0 -0.6893 -6.9794 0.5366 O 0 0 0 0 0 0 -1.4970 -6.1497 1.2285 C 0 0 0 0 0 0 -2.2043 -6.5388 2.1640 O 0 0 0 0 0 0 -1.4390 -4.7306 0.7394 C 0 0 0 0 0 0 -2.0909 -3.7186 1.3793 C 0 0 0 0 0 0 -2.0009 -2.4091 0.9690 O 0 0 0 0 0 0 -1.1059 -2.0468 -0.0074 C 0 0 0 0 0 0 -0.4009 -2.9571 -0.7103 C 0 0 0 0 0 0 -0.5774 -4.4543 -0.5007 C 0 0 2 0 0 0 0.4146 -4.8701 -0.3223 H 0 0 0 0 0 0 -1.2406 -5.0443 -1.7410 C 0 0 0 0 0 0 -2.5842 -4.8892 -2.2064 C 0 0 0 0 0 0 -2.8049 -5.5480 -3.3295 N 0 0 0 0 0 0 -1.6328 -6.1362 -3.6262 N 0 0 0 0 0 0 -0.6652 -5.8569 -2.6829 C 0 0 0 0 0 0 0.7253 -6.3945 -2.7889 C 0 0 0 0 0 0 -1.5337 -6.9420 -4.8256 C 0 0 0 0 0 0 -3.7172 -4.1087 -1.6058 C 0 0 0 0 0 0 0.6422 -2.4939 -1.6573 C 0 0 0 0 0 0 1.4655 -3.2414 -2.1866 O 0 0 0 0 0 0 0.7033 -0.9953 -1.9747 C 0 0 0 0 0 0 0.3753 -0.0995 -0.7544 C 0 0 0 0 0 0 -0.9804 -0.5374 -0.1506 C 0 0 0 0 0 0 0.2753 1.3649 -1.2206 C 0 0 0 0 0 0 1.4876 -0.1903 0.3151 C 0 0 0 0 0 0 -2.9053 -3.8307 2.4898 N 0 0 0 0 0 0 0.1806 -10.1626 -0.0305 H 0 0 0 0 0 0 -0.2573 -8.9420 -1.2243 H 0 0 0 0 0 0 1.1810 -8.7236 -0.2257 H 0 0 0 0 0 0 -0.2857 -8.5346 1.8241 H 0 0 0 0 0 0 -1.7107 -8.7511 0.8122 H 0 0 0 0 0 0 0.7288 -7.4086 -3.1869 H 0 0 0 0 0 0 1.3273 -5.7674 -3.4463 H 0 0 0 0 0 0 1.2131 -6.4236 -1.8157 H 0 0 0 0 0 0 -1.4416 -7.9928 -4.5523 H 0 0 0 0 0 0 -2.4218 -6.8135 -5.4456 H 0 0 0 0 0 0 -0.6584 -6.6396 -5.4002 H 0 0 0 0 0 0 -3.4212 -3.0820 -1.3971 H 0 0 0 0 0 0 -4.5763 -4.0706 -2.2760 H 0 0 0 0 0 0 -4.0505 -4.5608 -0.6723 H 0 0 0 0 0 0 -0.0052 -0.8059 -2.7812 H 0 0 0 0 0 0 1.6927 -0.7588 -2.3668 H 0 0 0 0 0 0 -1.1460 -0.0643 0.8185 H 0 0 0 0 0 0 -1.8012 -0.2143 -0.7925 H 0 0 0 0 0 0 1.2172 1.7124 -1.6471 H 0 0 0 0 0 0 -0.4931 1.4917 -1.9844 H 0 0 0 0 0 0 0.0251 2.0309 -0.3936 H 0 0 0 0 0 0 1.2858 0.4760 1.1548 H 0 0 0 0 0 0 1.5911 -1.1954 0.7252 H 0 0 0 0 0 0 2.4574 0.0923 -0.0967 H 0 0 0 0 0 0 -3.0862 -4.7413 2.9019 H 0 0 0 0 0 0 -3.3748 -3.0398 2.9053 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 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 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 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 26 49 1 0 0 0 27 50 1 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 M END > ZINC02770625 > 11_S_6_10_13_12 > 23.9785 > 7.99075e-05 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC02770625-317 $$$$ ZINC02770638 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.6300 5.3713 0.3697 C 0 0 0 0 0 0 4.9139 4.0203 -0.2915 C 0 0 0 0 0 0 3.7320 3.2405 -0.2663 O 0 0 0 0 0 0 3.7736 1.9465 -0.6452 C 0 0 0 0 0 0 4.8000 1.4153 -1.0825 O 0 0 0 0 0 0 2.4577 1.2421 -0.4753 C 0 0 0 0 0 0 2.2599 -0.0341 -0.9119 C 0 0 0 0 0 0 1.0440 -0.6683 -0.8077 O 0 0 0 0 0 0 -0.0701 0.0267 -0.4065 C 0 0 0 0 0 0 -0.0029 1.2968 0.0455 C 0 0 0 0 0 0 1.3206 2.0363 0.1830 C 0 0 1 0 0 0 1.2149 2.9805 -0.3520 H 0 0 0 0 0 0 1.6135 2.2387 1.6662 C 0 0 0 0 0 0 1.9831 1.2717 2.6531 C 0 0 0 0 0 0 2.1536 1.8126 3.8457 N 0 0 0 0 0 0 1.9002 3.1220 3.6755 N 0 0 0 0 0 0 1.5752 3.4160 2.3670 C 0 0 0 0 0 0 1.2493 4.8053 1.9227 C 0 0 0 0 0 0 1.9931 4.0108 4.8153 C 0 0 0 0 0 0 2.1904 -0.2079 2.5073 C 0 0 0 0 0 0 -1.2572 2.0324 0.3466 C 0 0 0 0 0 0 -1.3064 3.2469 0.5416 O 0 0 0 0 0 0 -2.5619 1.2334 0.3961 C 0 0 0 0 0 0 -2.5833 0.1371 -0.6817 C 0 0 0 0 0 0 -1.3496 -0.7745 -0.5827 C 0 0 0 0 0 0 3.1956 -0.8602 -1.5045 N 0 0 0 0 0 0 4.3220 5.2381 1.4071 H 0 0 0 0 0 0 5.5195 6.0010 0.3627 H 0 0 0 0 0 0 3.8358 5.9046 -0.1528 H 0 0 0 0 0 0 5.7140 3.5055 0.2428 H 0 0 0 0 0 0 5.2415 4.1597 -1.3225 H 0 0 0 0 0 0 0.2039 5.0356 2.1276 H 0 0 0 0 0 0 1.8679 5.5407 2.4357 H 0 0 0 0 0 0 1.4152 4.9274 0.8534 H 0 0 0 0 0 0 1.0937 4.6230 4.8785 H 0 0 0 0 0 0 2.0930 3.4379 5.7381 H 0 0 0 0 0 0 2.8634 4.6569 4.7037 H 0 0 0 0 0 0 3.0775 -0.4206 1.9116 H 0 0 0 0 0 0 2.3230 -0.6908 3.4759 H 0 0 0 0 0 0 1.3371 -0.6794 2.0225 H 0 0 0 0 0 0 -3.4038 1.9135 0.2651 H 0 0 0 0 0 0 -2.6560 0.7937 1.3890 H 0 0 0 0 0 0 -2.6118 0.6046 -1.6675 H 0 0 0 0 0 0 -3.4946 -0.4557 -0.5982 H 0 0 0 0 0 0 -1.2699 -1.4058 -1.4688 H 0 0 0 0 0 0 -1.4459 -1.4432 0.2736 H 0 0 0 0 0 0 4.1511 -0.5409 -1.6336 H 0 0 0 0 0 0 2.9883 -1.8067 -1.7868 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 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 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 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02770638 > 11_R_6_10_13_12 > 18.0083 > 8.43908e-05 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC02770638-318 $$$$ ZINC02770639 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.1569 0.5257 6.9735 C 0 0 0 0 0 0 6.7485 0.2309 5.5891 C 0 0 0 0 0 0 5.8545 0.6485 4.5663 O 0 0 0 0 0 0 4.8840 -0.1869 4.1210 C 0 0 0 0 0 0 4.7692 -1.3487 4.5198 O 0 0 0 0 0 0 3.9610 0.4321 3.1147 C 0 0 0 0 0 0 4.2665 1.5161 2.3438 C 0 0 0 0 0 0 3.3920 2.0141 1.4059 O 0 0 0 0 0 0 2.2486 1.3240 1.0859 C 0 0 0 0 0 0 1.8345 0.2483 1.7872 C 0 0 0 0 0 0 2.6042 -0.2671 2.9944 C 0 0 2 0 0 0 2.7834 -1.3317 2.8372 H 0 0 0 0 0 0 1.7926 -0.0035 4.2569 C 0 0 0 0 0 0 1.3753 1.2416 4.8231 C 0 0 0 0 0 0 0.6942 1.0799 5.9428 N 0 0 0 0 0 0 0.6473 -0.2510 6.1343 N 0 0 0 0 0 0 1.2993 -0.9369 5.1291 C 0 0 0 0 0 0 1.3996 -2.4278 5.1028 C 0 0 0 0 0 0 -0.0385 -0.7695 7.2999 C 0 0 0 0 0 0 1.6109 2.6395 4.3295 C 0 0 0 0 0 0 0.6324 -0.5039 1.3404 C 0 0 0 0 0 0 0.2423 -1.5414 1.8747 O 0 0 0 0 0 0 -0.1294 0.0005 0.1093 C 0 0 0 0 0 0 0.0360 1.5157 -0.0978 C 0 0 0 0 0 0 1.5170 1.9224 -0.1019 C 0 0 0 0 0 0 5.4375 2.2499 2.3491 N 0 0 0 0 0 0 5.9358 1.5868 7.0890 H 0 0 0 0 0 0 5.2311 -0.0287 7.1324 H 0 0 0 0 0 0 6.8535 0.2400 7.7615 H 0 0 0 0 0 0 6.9965 -0.8272 5.4904 H 0 0 0 0 0 0 7.6825 0.7797 5.4687 H 0 0 0 0 0 0 2.3405 -2.7545 5.5454 H 0 0 0 0 0 0 0.5823 -2.8968 5.6492 H 0 0 0 0 0 0 1.3613 -2.8012 4.0799 H 0 0 0 0 0 0 0.6146 -1.4595 7.8337 H 0 0 0 0 0 0 -0.3161 0.0431 7.9725 H 0 0 0 0 0 0 -0.9413 -1.2941 6.9878 H 0 0 0 0 0 0 1.2113 2.7741 3.3257 H 0 0 0 0 0 0 1.1302 3.3767 4.9730 H 0 0 0 0 0 0 2.6746 2.8719 4.3059 H 0 0 0 0 0 0 -1.1840 -0.2539 0.2174 H 0 0 0 0 0 0 0.2407 -0.5411 -0.7611 H 0 0 0 0 0 0 -0.4397 1.8215 -1.0300 H 0 0 0 0 0 0 -0.4854 2.0459 0.7012 H 0 0 0 0 0 0 2.0037 1.5743 -1.0138 H 0 0 0 0 0 0 1.6142 3.0087 -0.0839 H 0 0 0 0 0 0 6.1089 2.1167 3.0957 H 0 0 0 0 0 0 5.5101 3.1168 1.8366 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 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 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 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02770639 > 11_S_6_10_13_12 > 19.2786 > 8.38514e-05 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC02770639-319 $$$$ ZINC02773161 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.9733 3.5377 -0.2607 C 0 0 0 0 0 0 -1.6667 2.1586 -0.1551 O 0 0 0 0 0 0 -0.3775 1.7741 -0.1112 C 0 0 0 0 0 0 0.5642 2.5669 -0.1513 O 0 0 0 0 0 0 -0.2124 0.2949 -0.0056 C 0 0 0 0 0 0 -1.3238 -0.5761 0.1017 C 0 0 0 0 0 0 -1.1412 -1.9752 0.2142 C 0 0 0 0 0 0 0.1706 -2.4965 0.2113 C 0 0 0 0 0 0 1.2889 -1.6484 0.0876 C 0 0 0 0 0 0 1.0899 -0.2517 -0.0081 C 0 0 0 0 0 0 2.5724 -2.2569 0.1136 N 0 0 0 0 0 0 3.7360 -1.8002 -0.3807 C 0 0 0 0 0 0 3.8568 -0.7405 -0.9917 O 0 0 0 0 0 0 4.9566 -2.7165 -0.1679 C 0 0 1 0 0 0 4.6241 -3.6380 0.3117 H 0 0 0 0 0 0 5.7146 -3.0505 -1.4774 C 0 0 0 0 0 0 7.1631 -2.6243 -1.1672 C 0 0 2 0 0 0 7.7835 -2.5040 -2.0564 H 0 0 0 0 0 0 7.7648 -3.5734 -0.1132 C 0 0 0 0 0 0 7.0340 -3.1559 1.1784 C 0 0 0 0 0 0 6.0746 -2.0573 0.6802 C 0 0 1 0 0 0 5.7045 -1.4059 1.4737 H 0 0 0 0 0 0 6.9483 -1.3535 -0.3575 C 0 0 0 0 0 0 -2.2919 -2.9158 0.3362 C 0 0 0 0 0 0 -2.1620 -4.1360 0.4501 O 0 0 0 0 0 0 -3.4861 -2.2975 0.3109 O 0 0 0 0 0 0 -4.6688 -3.0702 0.4153 C 0 0 0 0 0 0 -1.5766 4.0902 0.5922 H 0 0 0 0 0 0 -1.5530 3.9599 -1.1745 H 0 0 0 0 0 0 -3.0537 3.6779 -0.2855 H 0 0 0 0 0 0 -2.3239 -0.1667 0.1039 H 0 0 0 0 0 0 0.3141 -3.5647 0.2956 H 0 0 0 0 0 0 1.9346 0.4194 -0.0784 H 0 0 0 0 0 0 2.6084 -3.1824 0.5075 H 0 0 0 0 0 0 5.6445 -4.1076 -1.7348 H 0 0 0 0 0 0 5.3300 -2.4846 -2.3283 H 0 0 0 0 0 0 7.6047 -4.6229 -0.3637 H 0 0 0 0 0 0 8.8396 -3.4149 -0.0140 H 0 0 0 0 0 0 7.7413 -2.7502 1.9034 H 0 0 0 0 0 0 6.5139 -3.9880 1.6543 H 0 0 0 0 0 0 6.4341 -0.5673 -0.9129 H 0 0 0 0 0 0 7.8702 -0.9422 0.0577 H 0 0 0 0 0 0 -5.5425 -2.4198 0.3776 H 0 0 0 0 0 0 -4.7396 -3.7848 -0.4059 H 0 0 0 0 0 0 -4.6923 -3.6193 1.3575 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 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 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 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 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 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02773161 > 14_S_12_21_16_15 > 17_R_16_23_19_18 > 21_S_14_23_20_22 > 42.0101 > 8.38206e-05 > 1 > 14_S_12_21_16_15 > 17_R_16_23_19_18 > 21_S_14_23_20_22 > 14_S_12_21_16_15 > 17_R_16_23_19_18 > 21_S_14_23_20_22 > ZINC02773161-320 $$$$ ZINC02781263 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.4039 1.1153 -3.7823 C 0 0 0 0 0 0 -3.0815 1.5594 -2.4679 C 0 0 0 0 0 0 -4.4413 0.8312 -2.3976 C 0 0 0 0 0 0 -3.3464 3.0782 -2.5457 C 0 0 0 0 0 0 -2.1913 1.1720 -1.2369 C 0 0 0 0 0 0 -0.7605 1.7700 -1.2780 C 0 0 0 0 0 0 0.1025 1.3059 -0.0898 C 0 0 0 0 0 0 -0.5541 1.6215 1.2638 C 0 0 0 0 0 0 -1.9687 1.0184 1.3155 C 0 0 0 0 0 0 -2.8407 1.4864 0.1364 C 0 0 0 0 0 0 -0.5976 3.0631 1.4745 N 0 0 0 0 0 0 -0.5819 3.6890 2.6545 C 0 0 0 0 0 0 -0.4913 3.1144 3.7372 O 0 0 0 0 0 0 -0.6889 5.1802 2.5316 C 0 0 0 0 0 0 -1.2088 6.0084 3.5651 C 0 0 0 0 0 0 -1.0589 7.2920 3.1359 C 0 0 0 0 0 0 -0.5093 7.2007 1.8716 N 0 0 0 0 0 0 -0.2917 5.9176 1.4930 N 0 0 0 0 0 0 -0.1610 8.2680 0.9595 C 0 0 0 0 0 0 -1.8074 5.6017 4.8380 N 0 3 0 0 0 0 -1.4946 6.2507 5.8300 O 0 0 0 0 0 0 -2.6551 4.7171 4.8217 O 0 5 0 0 0 0 -2.1287 0.0603 -3.7539 H 0 0 0 0 0 0 -3.0653 1.2538 -4.6384 H 0 0 0 0 0 0 -1.5028 1.6887 -3.9977 H 0 0 0 0 0 0 -5.0623 1.1924 -1.5783 H 0 0 0 0 0 0 -5.0217 0.9810 -3.3087 H 0 0 0 0 0 0 -4.3133 -0.2442 -2.2689 H 0 0 0 0 0 0 -2.4260 3.6518 -2.6494 H 0 0 0 0 0 0 -3.9677 3.3225 -3.4081 H 0 0 0 0 0 0 -3.8711 3.4494 -1.6659 H 0 0 0 0 0 0 -2.0699 0.0877 -1.2751 H 0 0 0 0 0 0 -0.8040 2.8584 -1.2874 H 0 0 0 0 0 0 -0.2462 1.4786 -2.1925 H 0 0 0 0 0 0 0.2653 0.2298 -0.1657 H 0 0 0 0 0 0 1.0921 1.7622 -0.1443 H 0 0 0 0 0 0 0.0511 1.1714 2.0543 H 0 0 0 0 0 0 -2.4514 1.2694 2.2615 H 0 0 0 0 0 0 -1.8959 -0.0699 1.2985 H 0 0 0 0 0 0 -3.0273 2.5553 0.2344 H 0 0 0 0 0 0 -3.8094 0.9982 0.2288 H 0 0 0 0 0 0 -0.6415 3.6715 0.6695 H 0 0 0 0 0 0 -1.3092 8.2300 3.6088 H 0 0 0 0 0 0 -0.7374 8.1684 0.0393 H 0 0 0 0 0 0 -0.3766 9.2366 1.4111 H 0 0 0 0 0 0 0.9020 8.2162 0.7216 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 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 11 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 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 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 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 M CHG 2 20 1 22 -1 M END > ZINC02781263 > -11.1991 > 8.15679e-05 > 1 > ZINC02781263-321 $$$$ ZINC02789147 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.8313 0.1191 0.7429 C 0 0 0 0 0 0 0.5413 0.8998 0.5657 C 0 0 0 0 0 0 -0.1042 1.4360 1.6976 C 0 0 0 0 0 0 -1.3001 2.1631 1.5561 C 0 0 0 0 0 0 -1.8742 2.3699 0.2876 C 0 0 0 0 0 0 -1.2228 1.8294 -0.8489 C 0 0 0 0 0 0 -0.0223 1.0987 -0.7162 C 0 0 0 0 0 0 0.6481 0.5362 -1.9575 C 0 0 0 0 0 0 -3.0501 3.0906 0.2561 O 0 0 0 0 0 0 -3.6715 3.3949 -0.9969 C 0 0 2 0 0 0 -3.6819 2.5228 -1.6505 H 0 0 0 0 0 0 -2.9505 4.5765 -1.6736 C 0 0 0 0 0 0 -5.1500 3.7278 -0.7429 C 0 0 0 0 0 0 -5.8486 4.2102 -1.6352 O 0 0 0 0 0 0 -5.6277 3.4617 0.4790 N 0 0 0 0 0 0 -6.9661 3.7441 0.8219 N 0 0 0 0 0 0 -7.9541 2.8633 0.6613 C 0 0 0 0 0 0 -7.8447 1.6997 0.2762 O 0 0 0 0 0 0 -9.2751 3.5068 1.0784 C 0 0 1 0 0 0 -9.9601 3.5662 0.2324 H 0 0 0 0 0 0 -9.9638 2.9308 2.3340 C 0 0 1 0 0 0 -10.6930 2.1500 2.1149 H 0 0 0 0 0 0 -9.0349 2.6062 3.5187 C 0 0 0 0 0 0 -8.6188 3.9992 3.9924 C 0 0 0 0 0 0 -9.3711 4.9143 3.0084 C 0 0 1 0 0 0 -9.5680 5.9149 3.3951 H 0 0 0 0 0 0 -8.8584 4.9013 1.5525 C 0 0 1 0 0 0 -9.3284 5.6794 0.9509 H 0 0 0 0 0 0 -7.3436 4.9058 1.3560 C 0 0 0 0 0 0 -6.6079 5.8361 1.6838 O 0 0 0 0 0 0 -10.5421 4.1260 2.8416 O 0 0 0 0 0 0 1.7152 -0.8996 0.3726 H 0 0 0 0 0 0 2.6450 0.5971 0.1972 H 0 0 0 0 0 0 2.1216 0.0617 1.7922 H 0 0 0 0 0 0 0.3139 1.2945 2.6836 H 0 0 0 0 0 0 -1.7816 2.5698 2.4329 H 0 0 0 0 0 0 -1.6241 1.9661 -1.8403 H 0 0 0 0 0 0 0.7223 -0.5494 -1.8922 H 0 0 0 0 0 0 0.0878 0.7780 -2.8609 H 0 0 0 0 0 0 1.6518 0.9469 -2.0682 H 0 0 0 0 0 0 -1.8999 4.3595 -1.8600 H 0 0 0 0 0 0 -3.4093 4.8198 -2.6326 H 0 0 0 0 0 0 -2.9959 5.4695 -1.0495 H 0 0 0 0 0 0 -5.0797 3.0937 1.2405 H 0 0 0 0 0 0 -8.1934 1.9651 3.2554 H 0 0 0 0 0 0 -9.5963 2.0983 4.3041 H 0 0 0 0 0 0 -7.5396 4.1535 3.9997 H 0 0 0 0 0 0 -8.9777 4.1695 5.0084 H 0 0 0 0 0 0 1 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 10 11 1 0 0 0 10 12 1 0 0 0 10 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 29 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 27 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 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 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02789147 > 10_R_9_13_12_11 > 19_R_17_21_27_20 > 21_R_31_19_23_22 > 25_S_31_27_24_26 > 27_S_29_25_19_28 > 12.0281 > 0.000112622 > 1 > 10_R_9_13_12_11 > 19_R_17_21_27_20 > 21_R_31_19_23_22 > 25_S_31_27_24_26 > 27_S_29_25_19_28 > 10_R_9_13_12_11 > 19_R_17_21_27_20 > 21_R_31_19_23_22 > 25_S_31_27_24_26 > 27_S_29_25_19_28 > ZINC02789147-322 $$$$ ZINC02802975 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3585 0.1792 -0.4164 C 0 0 0 0 0 0 -0.0925 1.6325 -0.1565 C 0 0 0 0 0 0 1.1600 2.5351 -0.1277 C 0 0 0 0 0 0 -0.9511 2.0963 -1.3537 C 0 0 0 0 0 0 -0.8990 1.7738 1.1806 C 0 0 1 0 0 0 -1.2552 2.8054 1.2136 H 0 0 0 0 0 0 -2.1944 0.8973 1.2359 C 0 0 0 0 0 0 -3.0734 1.1483 2.4823 C 0 0 0 0 0 0 -2.2152 1.3054 3.6793 C 0 0 0 0 0 0 -0.8755 1.5089 3.7065 C 0 0 0 0 0 0 -0.5897 1.5882 5.1025 C 0 0 0 0 0 0 -1.6972 1.4588 5.8313 N 0 0 0 0 0 0 -2.7503 1.2836 4.9231 O 0 0 0 0 0 0 0.7996 1.7953 5.6449 C 0 0 0 0 0 0 1.7982 1.8792 4.9293 O 0 0 0 0 0 0 0.8477 1.8814 6.9752 N 0 0 0 0 0 0 2.0596 2.0776 7.7508 C 0 0 0 0 0 0 1.7912 2.0611 9.2225 C 0 0 0 0 0 0 0.6409 1.8173 9.9240 C 0 0 0 0 0 0 1.0281 1.9497 11.2859 C 0 0 0 0 0 0 2.3081 2.2493 11.4179 N 0 0 0 0 0 0 2.7785 2.3170 10.1563 N 0 0 0 0 0 0 4.1770 2.6322 9.9427 C 0 0 0 0 0 0 -0.0239 1.6060 2.4669 C 0 0 0 0 0 0 0.9903 -0.2068 0.3828 H 0 0 0 0 0 0 -0.4874 -0.4993 -0.5248 H 0 0 0 0 0 0 0.9373 0.1080 -1.3381 H 0 0 0 0 0 0 1.6731 2.5383 -1.0902 H 0 0 0 0 0 0 0.9024 3.5690 0.1055 H 0 0 0 0 0 0 1.8909 2.2014 0.6093 H 0 0 0 0 0 0 -1.7924 1.4318 -1.5461 H 0 0 0 0 0 0 -1.3491 3.0995 -1.1969 H 0 0 0 0 0 0 -0.3668 2.1225 -2.2744 H 0 0 0 0 0 0 -2.8130 1.0235 0.3496 H 0 0 0 0 0 0 -1.8945 -0.1505 1.2520 H 0 0 0 0 0 0 -3.7832 0.3335 2.6257 H 0 0 0 0 0 0 -3.6578 2.0583 2.3462 H 0 0 0 0 0 0 -0.0375 1.7995 7.4548 H 0 0 0 0 0 0 2.7791 1.2964 7.4998 H 0 0 0 0 0 0 2.5134 3.0286 7.4670 H 0 0 0 0 0 0 -0.3374 1.5772 9.5369 H 0 0 0 0 0 0 0.4236 1.8376 12.1747 H 0 0 0 0 0 0 4.2630 3.5793 9.4103 H 0 0 0 0 0 0 4.6994 2.7173 10.8968 H 0 0 0 0 0 0 4.6475 1.8435 9.3558 H 0 0 0 0 0 0 0.5979 0.7155 2.3868 H 0 0 0 0 0 0 0.6682 2.4441 2.5515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 24 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 9 1 0 0 0 8 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 24 1 0 0 0 11 12 2 0 0 0 11 14 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 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 22 1 0 0 0 18 19 2 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 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 M END > ZINC02802975 > 5_S_2_24_7_6 > 0.832131 > 7.43014e-05 > 1 > 5_S_2_24_7_6 > 5_S_2_24_7_6 > ZINC02802975-323 $$$$ ZINC02803938 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0778 -0.0975 0.0604 C 0 0 0 0 0 0 -0.0489 1.3907 0.0494 C 0 0 0 0 0 0 0.8871 2.3834 0.0185 C 0 0 0 0 0 0 0.1668 3.6116 0.0234 C 0 0 0 0 0 0 -1.1375 3.3861 0.0557 N 0 0 0 0 0 0 -1.2707 2.0395 0.0715 N 0 0 0 0 0 0 -2.6008 1.4658 0.1075 C 0 0 0 0 0 0 2.2903 2.1846 -0.0116 N 0 0 0 0 0 0 3.2510 3.1181 -0.0456 C 0 0 0 0 0 0 3.0454 4.3327 -0.0562 O 0 0 0 0 0 0 4.6378 2.5303 -0.0691 C 0 0 0 0 0 0 5.8222 3.3277 -0.0693 C 0 0 0 0 0 0 6.8138 2.4048 -0.1114 C 0 0 0 0 0 0 6.3300 1.1400 -0.1094 O 0 0 0 0 0 0 4.9315 1.2303 -0.0890 N 0 0 0 0 0 0 8.2732 2.6580 -0.1291 C 0 0 0 0 0 0 8.5437 4.1467 -0.4446 C 0 0 0 0 0 0 7.5699 5.1390 0.2740 C 0 0 2 0 0 0 7.6907 4.9310 1.3390 H 0 0 0 0 0 0 6.0707 4.8139 -0.0345 C 0 0 0 0 0 0 7.9430 6.6492 0.0786 C 0 0 0 0 0 0 6.9381 7.5530 0.8254 C 0 0 0 0 0 0 9.3370 6.9403 0.6767 C 0 0 0 0 0 0 7.9574 7.0602 -1.4093 C 0 0 0 0 0 0 -0.3710 -0.5158 0.9613 H 0 0 0 0 0 0 -0.4242 -0.5335 -0.8033 H 0 0 0 0 0 0 1.1220 -0.4072 0.0318 H 0 0 0 0 0 0 0.5252 4.6310 0.0056 H 0 0 0 0 0 0 -2.7121 0.8530 1.0019 H 0 0 0 0 0 0 -3.3563 2.2526 0.1242 H 0 0 0 0 0 0 -2.7575 0.8469 -0.7758 H 0 0 0 0 0 0 2.6461 1.2391 -0.0103 H 0 0 0 0 0 0 8.7639 2.0128 -0.8579 H 0 0 0 0 0 0 8.6861 2.4056 0.8476 H 0 0 0 0 0 0 8.4301 4.2796 -1.5205 H 0 0 0 0 0 0 9.5865 4.3606 -0.2195 H 0 0 0 0 0 0 5.7782 5.2500 -0.9887 H 0 0 0 0 0 0 5.4324 5.2840 0.7139 H 0 0 0 0 0 0 6.8490 7.2700 1.8750 H 0 0 0 0 0 0 7.2432 8.5997 0.7969 H 0 0 0 0 0 0 5.9413 7.5112 0.3855 H 0 0 0 0 0 0 10.1387 6.4537 0.1226 H 0 0 0 0 0 0 9.5602 8.0078 0.6611 H 0 0 0 0 0 0 9.4042 6.6129 1.7148 H 0 0 0 0 0 0 6.9931 6.9020 -1.8910 H 0 0 0 0 0 0 8.1953 8.1187 -1.5206 H 0 0 0 0 0 0 8.7051 6.5095 -1.9796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 29 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 9 10 2 0 0 0 9 11 1 0 0 0 11 15 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 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 39 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 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC02803938 > 18_R_21_20_17_19 > 17.2544 > 0.000104528 > 1 > 18_R_21_20_17_19 > 18_R_21_20_17_19 > ZINC02803938-324 $$$$ ZINC02803939 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.7564 -1.9392 -0.0012 C 0 0 0 0 0 0 1.3676 -0.4971 0.0111 C 0 0 0 0 0 0 0.1488 0.1169 0.0089 C 0 0 0 0 0 0 0.4070 1.5170 0.0251 C 0 0 0 0 0 0 1.7103 1.7498 0.0369 N 0 0 0 0 0 0 2.2951 0.5295 0.0284 N 0 0 0 0 0 0 3.7415 0.4438 0.0377 C 0 0 0 0 0 0 -1.1028 -0.5486 -0.0066 N 0 0 0 0 0 0 -2.3246 0.0014 -0.0126 C 0 0 0 0 0 0 -2.5459 1.2133 -0.0055 O 0 0 0 0 0 0 -3.4281 -1.0242 -0.0282 C 0 0 0 0 0 0 -4.8132 -0.6789 0.0002 C 0 0 0 0 0 0 -5.4312 -1.8842 -0.0446 C 0 0 0 0 0 0 -4.5450 -2.9080 -0.0700 O 0 0 0 0 0 0 -3.2611 -2.3460 -0.0660 N 0 0 0 0 0 0 -6.8895 -2.1441 -0.0393 C 0 0 0 0 0 0 -7.6570 -0.8337 -0.3263 C 0 0 0 0 0 0 -7.0675 0.4231 0.3962 C 0 0 1 0 0 0 -7.0911 0.1743 1.4591 H 0 0 0 0 0 0 -5.5530 0.6327 0.0631 C 0 0 0 0 0 0 -7.9367 1.7174 0.2310 C 0 0 0 0 0 0 -9.3355 1.5085 0.8517 C 0 0 0 0 0 0 -7.2872 2.9014 0.9798 C 0 0 0 0 0 0 -8.1169 2.1157 -1.2496 C 0 0 0 0 0 0 2.3615 -2.1678 -0.8785 H 0 0 0 0 0 0 2.3368 -2.1894 0.8867 H 0 0 0 0 0 0 0.8800 -2.5863 -0.0216 H 0 0 0 0 0 0 -0.2779 2.3530 0.0289 H 0 0 0 0 0 0 4.0842 -0.0743 -0.8577 H 0 0 0 0 0 0 4.1836 1.4410 0.0579 H 0 0 0 0 0 0 4.0711 -0.1043 0.9202 H 0 0 0 0 0 0 -1.1147 -1.5587 -0.0165 H 0 0 0 0 0 0 -7.1435 -2.9098 -0.7725 H 0 0 0 0 0 0 -7.1741 -2.5335 0.9382 H 0 0 0 0 0 0 -7.6148 -0.6578 -1.4012 H 0 0 0 0 0 0 -8.7061 -0.9911 -0.0843 H 0 0 0 0 0 0 -5.4439 1.1533 -0.8873 H 0 0 0 0 0 0 -5.1001 1.2840 0.8110 H 0 0 0 0 0 0 -9.2686 1.1660 1.8850 H 0 0 0 0 0 0 -9.9097 2.4359 0.8569 H 0 0 0 0 0 0 -9.9329 0.7838 0.2998 H 0 0 0 0 0 0 -6.3439 3.2073 0.5266 H 0 0 0 0 0 0 -7.9315 3.7814 0.9728 H 0 0 0 0 0 0 -7.0883 2.6538 2.0233 H 0 0 0 0 0 0 -8.6419 1.3494 -1.8193 H 0 0 0 0 0 0 -8.7035 3.0307 -1.3400 H 0 0 0 0 0 0 -7.1651 2.3016 -1.7462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 29 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 9 10 2 0 0 0 9 11 1 0 0 0 11 15 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 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 39 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 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC02803939 > 18_S_21_20_17_19 > 17.2544 > 9.7864e-05 > 1 > 18_S_21_20_17_19 > 18_S_21_20_17_19 > ZINC02803939-325 $$$$ ZINC02804161 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0251 -0.0359 -0.2787 C 0 0 0 0 0 0 -0.1070 1.4885 -0.0735 C 0 0 0 0 0 0 1.3015 2.1162 -0.1534 C 0 0 0 0 0 0 -0.9228 2.0682 -1.2500 C 0 0 0 0 0 0 -0.7886 1.8470 1.2922 C 0 0 1 0 0 0 -0.9263 2.9301 1.2885 H 0 0 0 0 0 0 -2.2288 1.2570 1.4567 C 0 0 0 0 0 0 -2.9643 1.7337 2.7299 C 0 0 0 0 0 0 -2.0234 1.7616 3.8736 C 0 0 0 0 0 0 -0.6711 1.6878 3.8241 C 0 0 0 0 0 0 -0.2932 1.7658 5.1982 C 0 0 0 0 0 0 -1.3595 1.8953 5.9866 N 0 0 0 0 0 0 -2.4779 1.9011 5.1417 O 0 0 0 0 0 0 1.1387 1.7063 5.6600 C 0 0 0 0 0 0 2.0852 1.5199 4.8945 O 0 0 0 0 0 0 1.2793 1.8805 6.9775 N 0 0 0 0 0 0 2.5410 1.8707 7.7015 C 0 0 0 0 0 0 2.3571 1.5512 9.1622 C 0 0 0 0 0 0 3.2917 1.7861 10.2123 C 0 0 0 0 0 0 2.8463 1.3902 11.3930 N 0 0 0 0 0 0 1.6248 0.8818 11.1428 N 0 0 0 0 0 0 1.3026 0.9609 9.8055 C 0 0 0 0 0 0 0.8462 0.3436 12.2361 C 0 0 0 0 0 0 0.1085 1.5569 2.5411 C 0 0 0 0 0 0 0.6118 -0.5093 0.5078 H 0 0 0 0 0 0 -0.9451 -0.5309 -0.3097 H 0 0 0 0 0 0 0.5227 -0.2620 -1.2225 H 0 0 0 0 0 0 1.7474 1.9746 -1.1387 H 0 0 0 0 0 0 1.2723 3.1896 0.0377 H 0 0 0 0 0 0 1.9918 1.6707 0.5634 H 0 0 0 0 0 0 -1.8909 1.5825 -1.3659 H 0 0 0 0 0 0 -1.1000 3.1372 -1.1267 H 0 0 0 0 0 0 -0.4002 1.9361 -2.1982 H 0 0 0 0 0 0 -2.8600 1.4703 0.5964 H 0 0 0 0 0 0 -2.1462 0.1716 1.5130 H 0 0 0 0 0 0 -3.8143 1.0877 2.9504 H 0 0 0 0 0 0 -3.3600 2.7375 2.5750 H 0 0 0 0 0 0 0.4190 2.0566 7.4766 H 0 0 0 0 0 0 3.2191 1.1484 7.2422 H 0 0 0 0 0 0 3.0128 2.8458 7.5719 H 0 0 0 0 0 0 4.2738 2.2329 10.1523 H 0 0 0 0 0 0 0.3605 0.5909 9.4276 H 0 0 0 0 0 0 1.3859 -0.4834 12.6983 H 0 0 0 0 0 0 0.6765 1.1200 12.9826 H 0 0 0 0 0 0 -0.1159 -0.0175 11.8726 H 0 0 0 0 0 0 0.5313 0.5552 2.4777 H 0 0 0 0 0 0 0.9598 2.2378 2.5479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 24 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 9 1 0 0 0 8 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 24 1 0 0 0 11 12 2 0 0 0 11 14 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 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 22 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 21 22 1 0 0 0 21 23 1 0 0 0 22 42 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 M END > ZINC02804161 > 5_S_2_24_7_6 > 10.6902 > 6.53723e-05 > 1 > 5_S_2_24_7_6 > 5_S_2_24_7_6 > ZINC02804161-326 $$$$ ZINC02804162 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.8495 5.2335 -1.2986 C 0 0 0 0 0 0 -1.6941 4.8827 0.1967 C 0 0 0 0 0 0 -3.0872 4.5336 0.7640 C 0 0 0 0 0 0 -1.2099 6.1448 0.9440 C 0 0 0 0 0 0 -0.6966 3.6954 0.4276 C 0 0 2 0 0 0 -0.5812 3.6008 1.5092 H 0 0 0 0 0 0 0.7478 3.9664 -0.1105 C 0 0 0 0 0 0 1.7722 2.8669 0.2509 C 0 0 0 0 0 0 1.1492 1.5312 0.1032 C 0 0 0 0 0 0 -0.1707 1.2523 -0.0270 C 0 0 0 0 0 0 -0.1912 -0.1714 -0.1277 C 0 0 0 0 0 0 1.0371 -0.6802 -0.0392 N 0 0 0 0 0 0 1.9062 0.4083 0.1167 O 0 0 0 0 0 0 -1.4592 -0.9639 -0.3051 C 0 0 0 0 0 0 -2.5741 -0.4448 -0.3682 O 0 0 0 0 0 0 -1.2541 -2.2817 -0.3900 N 0 0 0 0 0 0 -2.2899 -3.2885 -0.5615 C 0 0 0 0 0 0 -1.8417 -4.6519 -0.1032 C 0 0 0 0 0 0 -2.4467 -5.9020 -0.4232 C 0 0 0 0 0 0 -1.8284 -6.9288 0.1359 N 0 0 0 0 0 0 -0.8194 -6.3776 0.8367 N 0 0 0 0 0 0 -0.8031 -5.0053 0.7157 C 0 0 0 0 0 0 0.0693 -7.2355 1.5888 C 0 0 0 0 0 0 -1.2460 2.3081 -0.0439 C 0 0 0 0 0 0 -2.2117 4.3901 -1.8855 H 0 0 0 0 0 0 -2.5649 6.0448 -1.4379 H 0 0 0 0 0 0 -0.9106 5.5644 -1.7418 H 0 0 0 0 0 0 -3.0278 4.2262 1.8088 H 0 0 0 0 0 0 -3.7644 5.3872 0.7156 H 0 0 0 0 0 0 -3.5676 3.7278 0.2085 H 0 0 0 0 0 0 -0.2946 6.5555 0.5197 H 0 0 0 0 0 0 -1.9521 6.9427 0.8974 H 0 0 0 0 0 0 -1.0243 5.9396 1.9989 H 0 0 0 0 0 0 1.1388 4.9235 0.2286 H 0 0 0 0 0 0 0.6993 4.0245 -1.1979 H 0 0 0 0 0 0 2.0994 2.9905 1.2832 H 0 0 0 0 0 0 2.6609 2.9451 -0.3756 H 0 0 0 0 0 0 -0.2845 -2.5630 -0.3599 H 0 0 0 0 0 0 -3.1860 -2.9853 -0.0159 H 0 0 0 0 0 0 -2.5744 -3.3052 -1.6147 H 0 0 0 0 0 0 -3.3105 -6.0928 -1.0440 H 0 0 0 0 0 0 -0.0627 -4.4016 1.2203 H 0 0 0 0 0 0 -0.5002 -7.7876 2.3369 H 0 0 0 0 0 0 0.5530 -7.9433 0.9151 H 0 0 0 0 0 0 0.8336 -6.6412 2.0896 H 0 0 0 0 0 0 -1.6574 2.3867 -1.0492 H 0 0 0 0 0 0 -2.0776 2.0076 0.5939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 24 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 9 1 0 0 0 8 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 24 1 0 0 0 11 12 2 0 0 0 11 14 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 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 22 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 21 22 1 0 0 0 21 23 1 0 0 0 22 42 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 M END > ZINC02804162 > 5_R_2_24_7_6 > 10.7029 > 0.000103399 > 1 > 5_R_2_24_7_6 > 5_R_2_24_7_6 > ZINC02804162-327 $$$$ ZINC02804182 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.5057 0.0908 12.6340 C 0 0 0 0 0 0 -1.1181 -1.2891 12.0899 C 0 0 0 0 0 0 -0.1140 -1.1830 11.0463 N 0 0 0 0 0 0 -0.2691 -1.1547 9.6711 C 0 0 0 0 0 0 0.9839 -1.0133 9.1310 C 0 0 0 0 0 0 1.8400 -0.9860 10.2688 C 0 0 0 0 0 0 1.1792 -1.0765 11.4075 N 0 0 0 0 0 0 1.4123 -0.9201 7.6896 C 0 0 0 0 0 0 0.6103 0.0405 6.9513 N 0 0 0 0 0 0 0.5792 0.1606 5.6213 C 0 0 0 0 0 0 1.2623 -0.5291 4.8636 O 0 0 0 0 0 0 -0.3741 1.2201 5.1355 C 0 0 0 0 0 0 -0.5242 1.5592 3.7570 C 0 0 0 0 0 0 -1.4537 2.5471 3.7834 C 0 0 0 0 0 0 -1.8851 2.8027 5.0413 O 0 0 0 0 0 0 -1.1822 1.9498 5.9032 N 0 0 0 0 0 0 -2.0122 3.2894 2.6262 C 0 0 0 0 0 0 -1.1562 3.0220 1.3667 C 0 0 0 0 0 0 -0.6727 1.5484 1.2402 C 0 0 2 0 0 0 -1.5711 0.9332 1.1631 H 0 0 0 0 0 0 0.1116 1.0526 2.4882 C 0 0 0 0 0 0 0.1405 1.3385 -0.0445 C 0 0 0 0 0 0 -1.6110 -1.2640 9.0190 C 0 0 0 0 0 0 -0.6365 0.6009 13.0511 H 0 0 0 0 0 0 -1.9178 0.7232 11.8476 H 0 0 0 0 0 0 -2.2522 0.0041 13.4231 H 0 0 0 0 0 0 -1.9938 -1.8073 11.7006 H 0 0 0 0 0 0 -0.7205 -1.9116 12.8928 H 0 0 0 0 0 0 2.9161 -0.8923 10.3003 H 0 0 0 0 0 0 1.3372 -1.8965 7.2070 H 0 0 0 0 0 0 2.4599 -0.6259 7.6078 H 0 0 0 0 0 0 0.0169 0.6826 7.4584 H 0 0 0 0 0 0 -3.0356 2.9550 2.4556 H 0 0 0 0 0 0 -2.0591 4.3567 2.8431 H 0 0 0 0 0 0 -0.2722 3.6593 1.4162 H 0 0 0 0 0 0 -1.7038 3.3325 0.4764 H 0 0 0 0 0 0 0.1639 -0.0370 2.4748 H 0 0 0 0 0 0 1.1444 1.3993 2.4329 H 0 0 0 0 0 0 0.4315 0.2936 -0.1578 H 0 0 0 0 0 0 1.0517 1.9377 -0.0414 H 0 0 0 0 0 0 -0.4366 1.6151 -0.9274 H 0 0 0 0 0 0 -2.1388 -2.1539 9.3614 H 0 0 0 0 0 0 -2.2249 -0.3935 9.2504 H 0 0 0 0 0 0 -1.5251 -1.3370 7.9356 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 3 1 0 0 0 2 27 1 0 0 0 2 28 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 5 8 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 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 21 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 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 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 23 44 1 0 0 0 M END > ZINC02804182 > 19_R_21_18_22_20 > 6.04666 > 9.99215e-05 > 1 > 19_R_21_18_22_20 > 19_R_21_18_22_20 > ZINC02804182-328 $$$$ ZINC02884183 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.4305 -0.0785 1.5791 C 0 0 0 0 0 0 -7.2594 0.8238 1.7648 C 0 0 0 0 0 0 -7.1052 1.5835 2.8572 N 0 0 0 0 0 0 -7.6955 1.6674 3.6673 H 0 0 0 0 0 0 -5.9524 2.2199 2.6291 C 0 0 0 0 0 0 -5.4044 1.8890 1.4565 N 0 0 0 0 0 0 -6.2656 0.9680 0.8871 N 0 0 0 0 0 0 -5.3026 3.3598 3.7931 S 0 0 0 0 0 0 -3.6467 3.5772 3.0688 C 0 0 0 0 0 0 -2.7307 4.4541 3.9326 C 0 0 0 0 0 0 -2.6231 4.1716 5.1279 O 0 0 0 0 0 0 -2.0676 5.4981 3.3559 N 0 0 0 0 0 0 -1.4904 5.3775 2.0341 C 0 0 0 0 0 0 -1.0753 4.1224 1.5121 C 0 0 0 0 0 0 -0.5540 3.9902 0.2129 C 0 0 0 0 0 0 -0.4165 5.1472 -0.5843 C 0 0 0 0 0 0 -0.7655 6.4057 -0.0651 C 0 0 0 0 0 0 -1.2832 6.5376 1.2438 C 0 0 0 0 0 0 -1.5428 7.8657 1.8226 C 0 0 0 0 0 0 -1.7755 7.9662 3.1390 C 0 0 0 0 0 0 -1.8899 6.7883 4.1007 C 0 0 0 0 0 0 -0.5962 6.7175 4.9365 C 0 0 0 0 0 0 -3.0883 7.1312 5.0302 C 0 0 0 0 0 0 -1.5040 9.0941 0.9287 C 0 0 0 0 0 0 -0.2057 2.7208 -0.1918 O 0 0 0 0 0 0 0.2529 2.5441 -1.5239 C 0 0 0 0 0 0 -9.3554 0.4979 1.5856 H 0 0 0 0 0 0 -8.3545 -0.5999 0.6242 H 0 0 0 0 0 0 -8.4647 -0.8207 2.3764 H 0 0 0 0 0 0 -3.7728 4.0051 2.0741 H 0 0 0 0 0 0 -3.1836 2.5973 2.9536 H 0 0 0 0 0 0 -1.1413 3.2214 2.1031 H 0 0 0 0 0 0 -0.0205 5.1011 -1.5869 H 0 0 0 0 0 0 -0.6074 7.2719 -0.6886 H 0 0 0 0 0 0 -1.9364 8.9462 3.5648 H 0 0 0 0 0 0 -0.4122 7.6506 5.4699 H 0 0 0 0 0 0 -0.6429 5.9219 5.6812 H 0 0 0 0 0 0 0.2722 6.5229 4.3056 H 0 0 0 0 0 0 -4.0347 7.1063 4.4881 H 0 0 0 0 0 0 -3.1749 6.4563 5.8817 H 0 0 0 0 0 0 -2.9882 8.1288 5.4592 H 0 0 0 0 0 0 -2.2193 8.9928 0.1119 H 0 0 0 0 0 0 -1.7578 9.9982 1.4829 H 0 0 0 0 0 0 -0.5079 9.2344 0.5085 H 0 0 0 0 0 0 0.4520 1.4868 -1.6981 H 0 0 0 0 0 0 1.1818 3.0878 -1.7007 H 0 0 0 0 0 0 -0.4971 2.8620 -2.2494 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 1 0 0 0 3 5 1 0 0 0 5 6 2 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 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 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 15 25 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02884183 > 15.8443 > 9.23831e-05 > 1 > ZINC02884183-329 $$$$ ZINC02915572 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.1657 5.3913 -0.2866 C 0 0 0 0 0 0 2.2610 3.9756 -0.3143 O 0 0 0 0 0 0 1.1136 3.2343 -0.1201 C 0 0 0 0 0 0 -0.1739 3.8056 0.0092 C 0 0 0 0 0 0 -1.3160 2.9995 0.2058 C 0 0 0 0 0 0 -1.1780 1.5946 0.2767 C 0 0 0 0 0 0 0.1114 1.0233 0.1487 C 0 0 0 0 0 0 1.2574 1.8319 -0.0526 C 0 0 0 0 0 0 2.5364 1.3293 -0.1866 O 0 0 0 0 0 0 2.7285 -0.0743 -0.1042 C 0 0 0 0 0 0 -2.3139 0.8419 0.4843 O 0 0 0 0 0 0 -2.2787 -0.5370 0.1500 C 0 0 0 0 0 0 -2.6936 3.6642 0.3225 C 0 0 2 0 0 0 -3.4483 2.9226 0.5840 H 0 0 0 0 0 0 -3.0992 4.3583 -1.0224 C 0 0 1 0 0 0 -2.1818 4.5975 -1.5595 H 0 0 0 0 0 0 -3.8901 3.4294 -1.9720 C 0 0 0 0 0 0 -3.9686 2.2157 -1.7957 O 0 0 0 0 0 0 -4.5732 4.0620 -3.1929 C 0 0 0 0 0 0 -4.4006 5.5934 -3.3182 C 0 0 0 0 0 0 -4.3813 6.2896 -1.9740 C 0 0 0 0 0 0 -3.8182 5.7176 -0.8974 C 0 0 0 0 0 0 -3.8048 6.3526 0.3372 N 0 0 0 0 0 0 -3.2344 5.8202 1.4767 C 0 0 0 0 0 0 -2.7038 4.6038 1.4338 N 0 0 0 0 0 0 -2.2615 4.2990 2.6787 N 0 0 0 0 0 0 -2.5360 5.4107 3.3612 C 0 0 0 0 0 0 -3.1553 6.4079 2.6571 N 0 0 0 0 0 0 3.1606 5.8198 -0.4057 H 0 0 0 0 0 0 1.5466 5.7646 -1.1033 H 0 0 0 0 0 0 1.7658 5.7461 0.6644 H 0 0 0 0 0 0 -0.3121 4.8738 -0.0366 H 0 0 0 0 0 0 0.2204 -0.0452 0.2157 H 0 0 0 0 0 0 3.7883 -0.2983 -0.2244 H 0 0 0 0 0 0 2.4182 -0.4629 0.8667 H 0 0 0 0 0 0 2.1898 -0.5977 -0.8951 H 0 0 0 0 0 0 -1.6817 -1.1037 0.8650 H 0 0 0 0 0 0 -3.2922 -0.9368 0.1775 H 0 0 0 0 0 0 -1.8894 -0.6963 -0.8567 H 0 0 0 0 0 0 -5.6347 3.8295 -3.1070 H 0 0 0 0 0 0 -4.2218 3.5644 -4.0967 H 0 0 0 0 0 0 -5.2204 5.9993 -3.9115 H 0 0 0 0 0 0 -3.4792 5.8341 -3.8496 H 0 0 0 0 0 0 -4.8401 7.2676 -1.9195 H 0 0 0 0 0 0 -4.2261 7.2625 0.4505 H 0 0 0 0 0 0 -2.2911 5.5030 4.4096 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 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 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 25 1 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 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 20 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 28 2 0 0 0 24 25 1 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 M END > ZINC02915572 > 13_S_25_5_15_14 > 15_R_17_22_13_16 > 25.741 > 0.000113441 > 1 > 13_S_25_5_15_14 > 15_R_17_22_13_16 > 13_S_25_5_15_14 > 15_R_17_22_13_16 > ZINC02915572-330 $$$$ ZINC02928237 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.3370 -4.8406 5.3445 C 0 0 0 0 0 0 2.6176 -3.7590 4.5355 C 0 0 0 0 0 0 3.1679 -2.6593 4.4830 O 0 0 0 0 0 0 1.4374 -4.0461 3.9108 N 0 0 0 0 0 0 1.0261 -5.4424 3.6785 C 0 0 0 0 0 0 0.8327 -5.6903 2.1784 C 0 0 0 0 0 0 -0.2356 -4.7636 1.5934 C 0 0 0 0 0 0 -0.2084 -3.3624 2.1826 C 0 0 0 0 0 0 0.5992 -3.0360 3.3103 C 0 0 0 0 0 0 0.5136 -1.7207 3.8424 C 0 0 0 0 0 0 -0.3109 -0.7476 3.2471 C 0 0 0 0 0 0 -1.0782 -1.0823 2.1203 C 0 0 0 0 0 0 -1.0317 -2.3820 1.5887 C 0 0 0 0 0 0 -2.0861 0.1719 1.3338 S 0 0 0 0 0 0 -3.1286 0.6072 2.2721 O 0 0 0 0 0 0 -2.4292 -0.2770 -0.0235 O 0 0 0 0 0 0 -0.9961 1.4868 1.1704 N 0 0 1 0 0 0 0.1212 1.3673 0.2301 C 0 0 0 0 0 0 -0.2622 2.0377 -1.1047 C 0 0 0 0 0 0 0.4551 1.4863 -2.3498 C 0 0 0 0 0 0 1.9463 1.1354 -2.1993 C 0 0 0 0 0 0 2.7610 2.0842 -1.3060 C 0 0 0 0 0 0 2.6949 1.6993 0.1818 C 0 0 0 0 0 0 1.3621 2.0140 0.8770 C 0 0 0 0 0 0 2.6461 -5.3618 6.0070 H 0 0 0 0 0 0 3.8221 -5.5581 4.6832 H 0 0 0 0 0 0 4.1104 -4.3893 5.9666 H 0 0 0 0 0 0 1.7180 -6.1942 4.0526 H 0 0 0 0 0 0 0.0881 -5.6140 4.2084 H 0 0 0 0 0 0 1.7815 -5.5041 1.6726 H 0 0 0 0 0 0 0.5780 -6.7318 1.9796 H 0 0 0 0 0 0 -0.1345 -4.7122 0.5084 H 0 0 0 0 0 0 -1.2231 -5.1813 1.7946 H 0 0 0 0 0 0 1.0782 -1.4325 4.7172 H 0 0 0 0 0 0 -0.3602 0.2555 3.6448 H 0 0 0 0 0 0 -1.6370 -2.6172 0.7251 H 0 0 0 0 0 0 -1.5306 2.3433 1.0420 H 0 0 0 0 0 0 0.3126 0.3051 0.0658 H 0 0 0 0 0 0 -1.3335 1.9294 -1.2839 H 0 0 0 0 0 0 -0.0917 3.1128 -1.0352 H 0 0 0 0 0 0 0.3390 2.2134 -3.1544 H 0 0 0 0 0 0 -0.0697 0.5926 -2.6909 H 0 0 0 0 0 0 2.3885 1.1194 -3.1965 H 0 0 0 0 0 0 2.0463 0.1137 -1.8298 H 0 0 0 0 0 0 2.4670 3.1232 -1.4612 H 0 0 0 0 0 0 3.8052 2.0228 -1.6158 H 0 0 0 0 0 0 3.4856 2.2301 0.7134 H 0 0 0 0 0 0 2.9267 0.6399 0.3006 H 0 0 0 0 0 0 1.2300 3.0950 0.9386 H 0 0 0 0 0 0 1.4448 1.6704 1.9096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 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 13 2 0 0 0 8 9 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 13 36 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 37 1 0 0 0 18 24 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 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 24 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 M END > ZINC02928237 > 24.4319 > 6.90427e-05 > 1 > 17_R_14_18_37 > 17_R_14_18_37 > ZINC02928237-331 $$$$ ZINC02930764 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.6704 -5.8787 1.1033 C 0 0 0 0 0 0 2.8641 -5.4736 1.9724 C 0 0 0 0 0 0 2.7471 -4.1026 2.3087 O 0 0 0 0 0 0 3.7042 -3.5195 3.0495 C 0 0 0 0 0 0 4.6843 -4.1191 3.4925 O 0 0 0 0 0 0 3.4570 -2.1018 3.3678 C 0 0 0 0 0 0 4.0459 -1.3734 4.3643 C 0 0 0 0 0 0 3.5019 -0.0633 4.3348 C 0 0 0 0 0 0 2.6000 -0.0052 3.3101 C 0 0 0 0 0 0 2.5776 -1.2508 2.6773 N 0 0 0 0 0 0 1.7720 -1.5766 1.5016 C 0 0 0 0 0 0 1.5566 1.3424 2.7538 S 0 0 0 0 0 0 2.1516 1.8407 1.5068 O 0 0 0 0 0 0 0.1675 0.8643 2.8005 O 0 0 0 0 0 0 1.7477 2.5774 3.9338 N 0 0 1 0 0 0 1.1829 2.4170 5.2773 C 0 0 0 0 0 0 -0.2420 3.0145 5.2881 C 0 0 0 0 0 0 -1.0820 2.8043 6.5631 C 0 0 0 0 0 0 -1.0241 1.3883 7.1723 C 0 0 0 0 0 0 -0.1118 1.2557 8.4091 C 0 0 0 0 0 0 1.4070 1.3983 8.1796 C 0 0 0 0 0 0 1.8653 2.8188 7.7903 C 0 0 0 0 0 0 2.1653 3.0402 6.2947 C 0 0 0 0 0 0 1.6383 -5.2938 0.1839 H 0 0 0 0 0 0 1.7312 -6.9316 0.8281 H 0 0 0 0 0 0 0.7301 -5.7252 1.6333 H 0 0 0 0 0 0 3.7976 -5.6460 1.4343 H 0 0 0 0 0 0 2.8919 -6.0768 2.8812 H 0 0 0 0 0 0 4.7846 -1.7593 5.0531 H 0 0 0 0 0 0 3.7432 0.7530 4.9960 H 0 0 0 0 0 0 2.3697 -2.1293 0.7770 H 0 0 0 0 0 0 1.4126 -0.6847 0.9922 H 0 0 0 0 0 0 0.9116 -2.1767 1.7988 H 0 0 0 0 0 0 2.6849 2.9700 3.8963 H 0 0 0 0 0 0 1.1180 1.3449 5.4566 H 0 0 0 0 0 0 -0.1964 4.0814 5.0659 H 0 0 0 0 0 0 -0.8039 2.5755 4.4628 H 0 0 0 0 0 0 -2.1181 3.0165 6.2958 H 0 0 0 0 0 0 -0.8441 3.5566 7.3127 H 0 0 0 0 0 0 -0.7815 0.6387 6.4185 H 0 0 0 0 0 0 -2.0335 1.1323 7.4977 H 0 0 0 0 0 0 -0.2889 0.2715 8.8452 H 0 0 0 0 0 0 -0.4315 1.9668 9.1722 H 0 0 0 0 0 0 1.7728 0.6495 7.4766 H 0 0 0 0 0 0 1.8910 1.1468 9.1245 H 0 0 0 0 0 0 2.7838 3.0411 8.3353 H 0 0 0 0 0 0 1.1582 3.5616 8.1555 H 0 0 0 0 0 0 3.1597 2.6350 6.1087 H 0 0 0 0 0 0 2.2512 4.1125 6.1120 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 3 1 0 0 0 2 27 1 0 0 0 2 28 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 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 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 34 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 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 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 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC02930764 > 12.9589 > 0.000116631 > 1 > 15_R_12_16_34 > 15_R_12_16_34 > ZINC02930764-332 $$$$ ZINC02952706 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2300 5.8418 -0.3828 C 0 0 0 0 0 0 0.0115 5.1325 -0.3874 C 0 0 0 0 0 0 -0.0180 3.7815 0.0208 C 0 0 0 0 0 0 1.1671 3.1611 0.4371 C 0 0 0 0 0 0 2.3895 3.8603 0.4443 C 0 0 0 0 0 0 2.4283 5.2054 0.0111 C 0 0 0 0 0 0 3.7120 5.9894 0.0330 C 0 0 0 0 0 0 3.7298 7.0567 0.6459 O 0 0 0 0 0 0 4.8002 5.4910 -0.6146 N 0 0 0 0 0 0 6.1125 6.1309 -0.4275 C 0 0 0 0 0 0 6.3436 7.2692 -1.4392 C 0 0 0 0 0 0 6.7216 6.7890 -2.8482 C 0 0 0 0 0 0 5.7259 5.8008 -3.4752 C 0 0 0 0 0 0 5.7047 4.4380 -2.7614 C 0 0 0 0 0 0 4.7398 4.3573 -1.5599 C 0 0 0 0 0 0 1.0908 1.8231 0.8503 N 0 0 0 0 0 0 1.9297 1.3609 1.1671 H 0 0 0 0 0 0 -0.0373 1.0906 0.8715 C 0 0 0 0 0 0 0.0522 -0.0694 1.2659 O 0 0 0 0 0 0 -1.2115 1.6753 0.4549 N 0 0 0 0 0 0 -1.2899 2.9787 0.0363 C 0 0 0 0 0 0 -2.3329 3.5308 -0.3287 O 0 0 0 0 0 0 -2.4795 0.8799 0.4599 C 0 0 0 0 0 0 -2.9644 0.4688 1.8697 C 0 0 0 0 0 0 -3.5710 -0.9240 1.6952 C 0 0 0 0 0 0 -2.7480 -1.5641 0.5794 C 0 0 0 0 0 0 -2.4375 -0.4172 -0.3871 C 0 0 0 0 0 0 1.2477 6.8810 -0.6831 H 0 0 0 0 0 0 -0.8989 5.6272 -0.6975 H 0 0 0 0 0 0 3.2941 3.3773 0.7851 H 0 0 0 0 0 0 6.1869 6.5345 0.5847 H 0 0 0 0 0 0 6.9129 5.3930 -0.4853 H 0 0 0 0 0 0 7.1481 7.9063 -1.0698 H 0 0 0 0 0 0 5.4628 7.9116 -1.4868 H 0 0 0 0 0 0 7.7146 6.3380 -2.8244 H 0 0 0 0 0 0 6.8110 7.6606 -3.4980 H 0 0 0 0 0 0 6.0259 5.6399 -4.5116 H 0 0 0 0 0 0 4.7248 6.2322 -3.5189 H 0 0 0 0 0 0 6.7152 4.1568 -2.4621 H 0 0 0 0 0 0 5.4024 3.6743 -3.4795 H 0 0 0 0 0 0 4.9180 3.4306 -1.0138 H 0 0 0 0 0 0 3.7376 4.2763 -1.9834 H 0 0 0 0 0 0 -3.3104 1.4439 0.0333 H 0 0 0 0 0 0 -2.1419 0.4049 2.5825 H 0 0 0 0 0 0 -3.6834 1.1785 2.2814 H 0 0 0 0 0 0 -4.6113 -0.8354 1.3789 H 0 0 0 0 0 0 -3.5528 -1.5073 2.6165 H 0 0 0 0 0 0 -3.2682 -2.3911 0.0951 H 0 0 0 0 0 0 -1.8190 -1.9593 0.9931 H 0 0 0 0 0 0 -3.2102 -0.3738 -1.1565 H 0 0 0 0 0 0 -1.4932 -0.5785 -0.9083 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 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 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 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 15 42 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 23 1 0 0 0 21 22 2 0 0 0 23 27 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 27 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 M END > ZINC02952706 > 50.5585 > 4.99786e-05 > 1 > ZINC02952706-333 $$$$ ZINC02961206 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.1987 3.9363 -0.5328 C 0 0 0 0 0 0 7.8474 4.0047 -0.9531 O 0 0 0 0 0 0 6.8817 4.0661 -0.0263 C 0 0 0 0 0 0 7.0674 4.0772 1.1906 O 0 0 0 0 0 0 5.4787 4.1360 -0.6419 C 0 0 0 0 0 0 4.3760 4.3286 0.4210 C 0 0 0 0 0 0 2.9799 4.3459 -0.2200 C 0 0 0 0 0 0 2.7596 3.1321 -1.0082 N 0 0 0 0 0 0 3.7519 2.9606 -2.0697 C 0 0 0 0 0 0 5.1696 2.8824 -1.4855 C 0 0 0 0 0 0 1.7745 2.1919 -0.7081 C 0 0 0 0 0 0 0.5683 2.5311 -0.1893 C 0 0 0 0 0 0 -0.4502 1.5304 0.1223 C 0 0 0 0 0 0 -1.5483 1.8418 0.5894 O 0 0 0 0 0 0 -0.0807 0.1845 -0.1504 N 0 0 0 0 0 0 1.1807 -0.1621 -0.6841 C 0 0 0 0 0 0 1.5418 -1.3107 -0.9276 O 0 0 0 0 0 0 2.0696 0.8717 -0.9471 N 0 0 0 0 0 0 2.9696 0.5860 -1.2942 H 0 0 0 0 0 0 -1.0387 -0.8895 0.1343 C 0 0 0 0 0 0 -0.5857 -1.8595 1.2521 C 0 0 0 0 0 0 -1.7076 -2.8527 1.5992 C 0 0 0 0 0 0 -2.1868 -3.6125 0.3500 C 0 0 0 0 0 0 -2.6415 -2.6456 -0.7572 C 0 0 0 0 0 0 -1.5264 -1.6510 -1.1219 C 0 0 0 0 0 0 9.8568 3.8907 -1.4003 H 0 0 0 0 0 0 9.4680 4.8154 0.0542 H 0 0 0 0 0 0 9.3720 3.0468 0.0744 H 0 0 0 0 0 0 5.4687 5.0039 -1.3013 H 0 0 0 0 0 0 4.5408 5.2564 0.9707 H 0 0 0 0 0 0 4.4221 3.5241 1.1573 H 0 0 0 0 0 0 2.8710 5.2178 -0.8668 H 0 0 0 0 0 0 2.2343 4.4495 0.5682 H 0 0 0 0 0 0 3.5390 2.0762 -2.6711 H 0 0 0 0 0 0 3.6801 3.8075 -2.7539 H 0 0 0 0 0 0 5.8913 2.7813 -2.2973 H 0 0 0 0 0 0 5.2657 1.9860 -0.8708 H 0 0 0 0 0 0 0.3221 3.5651 -0.0049 H 0 0 0 0 0 0 -1.9357 -0.4164 0.5306 H 0 0 0 0 0 0 0.2979 -2.4223 0.9521 H 0 0 0 0 0 0 -0.3061 -1.2970 2.1437 H 0 0 0 0 0 0 -2.5461 -2.3168 2.0462 H 0 0 0 0 0 0 -1.3572 -3.5587 2.3529 H 0 0 0 0 0 0 -3.0041 -4.2844 0.6149 H 0 0 0 0 0 0 -1.3796 -4.2434 -0.0253 H 0 0 0 0 0 0 -3.5258 -2.0994 -0.4261 H 0 0 0 0 0 0 -2.9408 -3.2076 -1.6425 H 0 0 0 0 0 0 -1.8950 -0.9448 -1.8668 H 0 0 0 0 0 0 -0.7108 -2.1993 -1.5927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 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 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 18 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 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 25 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 24 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 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC02961206 > -1.61156 > 5.36551e-05 > 1 > ZINC02961206-334 $$$$ ZINC02996843 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1415 -6.6543 -4.8929 C 0 0 0 0 0 0 0.0847 -5.2775 -4.2047 C 0 0 0 0 0 0 0.0816 -5.3442 -2.7369 N 0 0 0 0 0 0 -1.1262 -5.4377 -2.0128 C 0 0 0 0 0 0 -1.2358 -4.9352 -0.7548 C 0 0 0 0 0 0 -0.0905 -4.1953 -0.0700 C 0 0 1 0 0 0 1.2213 -4.5447 -0.7640 C 0 0 0 0 0 0 1.2616 -5.0740 -2.0140 C 0 0 0 0 0 0 2.5838 -5.4403 -2.7001 C 0 0 0 0 0 0 3.7469 -5.6101 -1.7120 C 0 0 0 0 0 0 3.8023 -4.4530 -0.7108 C 0 0 0 0 0 0 2.4666 -4.3108 0.0133 C 0 0 0 0 0 0 2.4811 -4.0115 1.2067 O 0 0 0 0 0 0 -0.3259 -2.6863 -0.0447 C 0 0 0 0 0 0 -0.4053 -2.0053 1.1883 C 0 0 0 0 0 0 -0.6203 -0.6140 1.2207 C 0 0 0 0 0 0 -0.7567 0.1053 0.0172 C 0 0 0 0 0 0 -0.6782 -0.5677 -1.2158 C 0 0 0 0 0 0 -0.4636 -1.9588 -1.2478 C 0 0 0 0 0 0 -0.9647 1.4523 0.0365 O 0 0 0 0 0 0 -2.4624 -5.1503 0.0591 C 0 0 0 0 0 0 -2.6197 -4.6917 1.1899 O 0 0 0 0 0 0 -3.5692 -6.0315 -0.5140 C 0 0 0 0 0 0 -3.6448 -5.8919 -2.0357 C 0 0 0 0 0 0 -2.2877 -6.1746 -2.6949 C 0 0 0 0 0 0 0.1457 -6.5349 -5.9763 H 0 0 0 0 0 0 1.0342 -7.2166 -4.6281 H 0 0 0 0 0 0 -0.7147 -7.2778 -4.6423 H 0 0 0 0 0 0 -0.7936 -4.7272 -4.5427 H 0 0 0 0 0 0 0.9214 -4.6699 -4.5483 H 0 0 0 0 0 0 -0.0273 -4.5694 0.9541 H 0 0 0 0 0 0 2.4861 -6.3570 -3.2767 H 0 0 0 0 0 0 2.8386 -4.6432 -3.3997 H 0 0 0 0 0 0 3.6313 -6.5504 -1.1700 H 0 0 0 0 0 0 4.6908 -5.6833 -2.2529 H 0 0 0 0 0 0 4.5928 -4.6171 0.0218 H 0 0 0 0 0 0 4.0215 -3.5142 -1.2191 H 0 0 0 0 0 0 -0.3017 -2.5510 2.1155 H 0 0 0 0 0 0 -0.6781 -0.1136 2.1757 H 0 0 0 0 0 0 -0.7833 -0.0149 -2.1377 H 0 0 0 0 0 0 -0.4054 -2.4649 -2.1999 H 0 0 0 0 0 0 -1.0096 1.8079 0.9101 H 0 0 0 0 0 0 -4.5195 -5.7544 -0.0573 H 0 0 0 0 0 0 -3.3657 -7.0649 -0.2342 H 0 0 0 0 0 0 -3.9699 -4.8809 -2.2882 H 0 0 0 0 0 0 -4.4031 -6.5657 -2.4355 H 0 0 0 0 0 0 -2.3802 -5.9284 -3.7506 H 0 0 0 0 0 0 -2.0784 -7.2437 -2.6370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 42 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 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 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC02996843 > 19.0931 > 8.38797e-05 > 1 > 6_ANR_5_7_14_31 > 6_ANR_5_7_14_31 > ZINC02996843-335 $$$$ ZINC03020839 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.2597 0.3960 -2.0689 C 0 0 0 0 0 0 -3.1916 1.3925 -1.5994 C 0 0 2 0 0 0 -3.3855 1.5871 -0.5451 H 0 0 0 0 0 0 -3.2853 2.7210 -2.3684 C 0 0 0 0 0 0 -2.2218 3.7236 -1.8863 C 0 0 2 0 0 0 -2.2245 4.5565 -2.5914 H 0 0 0 0 0 0 -0.8053 3.1082 -1.9379 C 0 0 0 0 0 0 -0.7404 1.7654 -1.3270 N 0 0 0 0 0 0 -1.7767 0.7997 -1.7360 C 0 0 0 0 0 0 0.2640 1.4646 0.0538 S 0 0 0 0 0 0 0.4321 0.0082 0.1652 O 0 0 0 0 0 0 1.4316 2.3524 -0.0440 O 0 0 0 0 0 0 -0.7494 2.0017 1.4270 C 0 0 0 0 0 0 -0.4581 3.2030 2.1002 C 0 0 0 0 0 0 -1.2874 3.6197 3.1606 C 0 0 0 0 0 0 -2.3992 2.8413 3.5447 C 0 0 0 0 0 0 -2.6828 1.6248 2.8754 C 0 0 0 0 0 0 -1.8448 1.2100 1.8155 C 0 0 0 0 0 0 -3.8807 0.7985 3.2347 C 0 0 0 0 0 0 -4.9827 1.3075 3.4204 O 0 0 0 0 0 0 -3.6533 -0.5212 3.3193 N 0 0 0 0 0 0 -4.6616 -1.5307 3.6238 C 0 0 0 0 0 0 -5.3442 -2.0066 2.3322 C 0 0 0 0 0 0 -4.0108 -2.6958 4.3817 C 0 0 0 0 0 0 -3.1672 3.2707 4.5734 F 0 0 0 0 0 0 -2.5663 4.3386 -0.5194 C 0 0 0 0 0 0 -4.1362 0.1459 -3.1231 H 0 0 0 0 0 0 -4.2092 -0.5322 -1.4986 H 0 0 0 0 0 0 -5.2623 0.8048 -1.9391 H 0 0 0 0 0 0 -4.2818 3.1525 -2.2660 H 0 0 0 0 0 0 -3.1421 2.5324 -3.4333 H 0 0 0 0 0 0 -0.0786 3.7741 -1.4707 H 0 0 0 0 0 0 -0.4900 3.0131 -2.9777 H 0 0 0 0 0 0 -1.5857 0.5127 -2.7708 H 0 0 0 0 0 0 -1.6890 -0.1157 -1.1502 H 0 0 0 0 0 0 0.3898 3.7991 1.7952 H 0 0 0 0 0 0 -1.0772 4.5413 3.6833 H 0 0 0 0 0 0 -2.0456 0.2992 1.2706 H 0 0 0 0 0 0 -2.7055 -0.8348 3.1823 H 0 0 0 0 0 0 -5.4217 -1.0923 4.2751 H 0 0 0 0 0 0 -4.6305 -2.4532 1.6391 H 0 0 0 0 0 0 -6.1099 -2.7528 2.5470 H 0 0 0 0 0 0 -5.8355 -1.1785 1.8193 H 0 0 0 0 0 0 -4.7533 -3.4483 4.6500 H 0 0 0 0 0 0 -3.2434 -3.1892 3.7842 H 0 0 0 0 0 0 -3.5477 -2.3542 5.3084 H 0 0 0 0 0 0 -1.7997 5.0452 -0.2004 H 0 0 0 0 0 0 -3.5104 4.8821 -0.5647 H 0 0 0 0 0 0 -2.6677 3.5863 0.2586 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03020839 > 2_R_9_4_1_3 > 5_R_7_4_26_6 > -8.8601 > 0.000117404 > 1 > 2_R_9_4_1_3 > 5_R_7_4_26_6 > 2_R_9_4_1_3 > 5_R_7_4_26_6 > ZINC03020839-336 $$$$ ZINC03054976 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 2.2551 -2.3582 -4.3999 C 0 0 0 0 0 0 2.5663 -1.3370 -3.2864 C 0 0 1 0 0 0 1.6418 -0.0986 -3.4686 C 0 0 0 0 0 0 1.1946 0.5071 -2.1278 C 0 0 0 0 0 0 0.3358 -0.4788 -1.2822 C 0 0 1 0 0 0 -0.5944 -0.5011 -1.8540 H 0 0 0 0 0 0 0.8785 -1.9479 -1.3928 C 0 0 1 0 0 0 0.3040 -2.4334 -2.1834 H 0 0 0 0 0 0 2.3036 -1.9732 -1.9357 C 0 0 0 0 0 0 3.4211 -2.3732 -1.3284 C 0 0 0 0 0 0 4.6480 -2.0434 -2.1284 C 0 0 0 0 0 0 4.1203 -1.0987 -3.2426 C 0 0 2 0 0 0 4.5802 -1.4009 -4.1851 H 0 0 0 0 0 0 4.5474 0.3550 -3.0364 C 0 0 0 0 0 0 4.7798 1.0066 -1.8952 C 0 0 0 0 0 0 5.1754 2.3721 -2.2300 C 0 0 0 0 0 0 5.4395 3.2731 -1.4387 O 0 0 0 0 0 0 5.1929 2.4762 -3.5748 O 0 0 0 0 0 0 4.8321 1.2574 -4.2044 C 0 0 0 0 0 0 0.6487 -2.8156 -0.1425 C 0 0 0 0 0 0 1.0810 -2.1739 1.1862 C 0 0 0 0 0 0 0.9251 -0.6283 1.2678 C 0 0 2 0 0 0 -0.0528 -0.0168 0.1918 C 0 0 1 0 0 0 -0.1101 1.5410 0.3764 C 0 0 0 0 0 0 1.2384 2.2922 0.5033 C 0 0 0 0 0 0 2.2388 1.5877 1.4320 C 0 0 1 0 0 0 1.9547 1.7860 2.4669 H 0 0 0 0 0 0 2.3076 0.0650 1.2102 C 0 0 0 0 0 0 3.5343 2.1093 1.2199 O 0 0 0 0 0 0 -1.4999 -0.5204 0.4544 C 0 0 0 0 0 0 -2.4585 -0.1002 -0.1974 O 0 0 0 0 0 0 0.4599 -0.3715 2.5883 O 0 0 0 0 0 0 2.4680 -1.9435 -5.3856 H 0 0 0 0 0 0 2.8519 -3.2644 -4.2885 H 0 0 0 0 0 0 1.2078 -2.6614 -4.3927 H 0 0 0 0 0 0 0.7354 -0.3887 -4.0021 H 0 0 0 0 0 0 2.0962 0.6583 -4.1025 H 0 0 0 0 0 0 0.6403 1.4267 -2.3172 H 0 0 0 0 0 0 2.0979 0.7797 -1.5955 H 0 0 0 0 0 0 3.4869 -2.8294 -0.3533 H 0 0 0 0 0 0 5.0519 -2.9657 -2.5473 H 0 0 0 0 0 0 5.4214 -1.5947 -1.5047 H 0 0 0 0 0 0 4.6867 0.6443 -0.8828 H 0 0 0 0 0 0 5.6602 0.8710 -4.7990 H 0 0 0 0 0 0 3.9637 1.3915 -4.8475 H 0 0 0 0 0 0 -0.4162 -3.0427 -0.0842 H 0 0 0 0 0 0 1.1267 -3.7889 -0.2601 H 0 0 0 0 0 0 0.4970 -2.6622 1.9688 H 0 0 0 0 0 0 2.1108 -2.4546 1.4061 H 0 0 0 0 0 0 -0.7007 1.9923 -0.4218 H 0 0 0 0 0 0 -0.6666 1.7574 1.2907 H 0 0 0 0 0 0 1.6808 2.4795 -0.4708 H 0 0 0 0 0 0 1.0407 3.2924 0.8906 H 0 0 0 0 0 0 2.9794 -0.3627 1.9556 H 0 0 0 0 0 0 2.7796 -0.1468 0.2547 H 0 0 0 0 0 0 3.5164 3.0528 1.3011 H 0 0 0 0 0 0 -1.6125 -1.2662 1.2414 H 0 0 0 0 0 0 1.1050 -0.6807 3.2078 H 0 0 0 0 0 0 1 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 12 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 23 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 2 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 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 2 0 0 0 16 18 1 0 0 0 18 19 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 28 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 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 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03054976 > 2_S_9_12_3_1 > 5_S_23_7_4_6 > 7_S_9_5_20_8 > 12_S_14_2_11_13 > 22_R_32_23_28_21 > 23_R_30_22_5_24 > 26_S_29_28_25_27 > 82.5168 > 9.49155e-05 > 1 > 2_S_9_12_3_1 > 5_S_23_7_4_6 > 7_S_9_5_20_8 > 12_S_14_2_11_13 > 22_R_32_23_28_21 > 23_R_30_22_5_24 > 26_S_29_28_25_27 > 2_S_9_12_3_1 > 5_S_23_7_4_6 > 7_S_9_5_20_8 > 12_S_14_2_11_13 > 22_R_32_23_28_21 > 23_R_30_22_5_24 > 26_S_29_28_25_27 > ZINC03054976-337 $$$$ ZINC03073413 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.5388 -0.6257 2.8650 C 0 0 0 0 0 0 4.9168 0.7016 3.3558 C 0 0 0 0 0 0 5.2828 1.8512 2.3869 C 0 0 0 0 0 0 4.4646 1.8285 1.1044 C 0 0 0 0 0 0 3.2656 1.2289 0.9559 C 0 0 0 0 0 0 2.5040 1.2482 -0.3624 C 0 0 2 0 0 0 2.2535 0.2094 -0.5848 H 0 0 0 0 0 0 3.4146 1.7553 -1.4905 C 0 0 0 0 0 0 4.6194 2.3311 -1.2184 C 0 0 0 0 0 0 5.1030 2.4538 0.0625 O 0 0 0 0 0 0 5.5154 2.8477 -2.1346 N 0 0 0 0 0 0 2.9120 1.5919 -2.8952 C 0 0 0 0 0 0 3.4212 2.1275 -3.8853 O 0 0 0 0 0 0 1.8291 0.7951 -2.9794 O 0 0 0 0 0 0 1.2067 0.5926 -4.2355 C 0 0 0 0 0 0 1.2159 2.0646 -0.2448 C 0 0 0 0 0 0 -0.0360 1.4165 -0.2265 C 0 0 0 0 0 0 -1.2251 2.1627 -0.1156 C 0 0 0 0 0 0 -1.1795 3.5758 -0.0211 C 0 0 0 0 0 0 0.0750 4.2160 -0.0379 C 0 0 0 0 0 0 1.2647 3.4714 -0.1460 C 0 0 0 0 0 0 -2.2904 4.3832 0.0897 O 0 0 0 0 0 0 -3.5665 3.7620 0.1297 C 0 0 0 0 0 0 2.6891 0.4673 2.0893 C 0 0 0 0 0 0 1.7051 -0.2656 1.9885 O 0 0 0 0 0 0 3.3751 0.5895 3.4550 C 0 0 0 0 0 0 5.4874 1.0120 4.7523 C 0 0 0 0 0 0 6.6278 -0.5681 2.8401 H 0 0 0 0 0 0 5.2734 -1.4548 3.5224 H 0 0 0 0 0 0 5.2120 -0.8931 1.8596 H 0 0 0 0 0 0 6.3458 1.8298 2.1414 H 0 0 0 0 0 0 5.0981 2.8167 2.8600 H 0 0 0 0 0 0 6.3252 3.3781 -1.8489 H 0 0 0 0 0 0 5.2470 2.9235 -3.1112 H 0 0 0 0 0 0 0.8569 1.5384 -4.6513 H 0 0 0 0 0 0 1.8989 0.1350 -4.9435 H 0 0 0 0 0 0 0.3474 -0.0681 -4.1218 H 0 0 0 0 0 0 -0.0882 0.3388 -0.2879 H 0 0 0 0 0 0 -2.1596 1.6241 -0.1018 H 0 0 0 0 0 0 0.1223 5.2925 0.0348 H 0 0 0 0 0 0 2.2144 3.9868 -0.1542 H 0 0 0 0 0 0 -3.7677 3.2059 -0.7869 H 0 0 0 0 0 0 -3.6575 3.0933 0.9867 H 0 0 0 0 0 0 -4.3362 4.5276 0.2261 H 0 0 0 0 0 0 3.0934 -0.2672 4.0677 H 0 0 0 0 0 0 2.9648 1.4721 3.9460 H 0 0 0 0 0 0 5.0787 1.9392 5.1562 H 0 0 0 0 0 0 5.2546 0.2180 5.4631 H 0 0 0 0 0 0 6.5726 1.1192 4.7253 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 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 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 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 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 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 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 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03073413 > 6_R_8_5_16_7 > 37.6744 > 8.42251e-05 > 1 > 6_R_8_5_16_7 > 6_R_8_5_16_7 > ZINC03073413-338 $$$$ ZINC03110775 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.0994 -3.8285 2.4589 C 0 0 0 0 0 0 7.3005 -3.3664 1.3810 O 0 0 0 0 0 0 6.1986 -2.5847 1.6626 C 0 0 0 0 0 0 5.8170 -2.2100 2.9738 C 0 0 0 0 0 0 4.6780 -1.4094 3.1934 C 0 0 0 0 0 0 4.3362 -1.0368 4.5089 C 0 0 0 0 0 0 3.2155 -0.2206 4.7555 C 0 0 0 0 0 0 2.4159 0.1944 3.6651 C 0 0 0 0 0 0 2.7343 -0.1798 2.3401 C 0 0 0 0 0 0 3.8876 -0.9769 2.1004 C 0 0 0 0 0 0 4.2851 -1.3389 0.7925 C 0 0 0 0 0 0 5.4299 -2.1408 0.5640 C 0 0 0 0 0 0 5.8535 -2.5252 -0.6921 O 0 0 0 0 0 0 5.1235 -2.0730 -1.8225 C 0 0 0 0 0 0 1.9201 0.2183 1.3343 N 0 0 0 0 0 0 1.0606 -0.7383 0.6375 C 0 0 0 0 0 0 0.7752 -0.2859 -0.8074 C 0 0 0 0 0 0 0.2274 1.0286 -0.8066 O 0 0 0 0 0 0 1.1282 1.9695 -0.2296 C 0 0 0 0 0 0 1.4224 1.5897 1.2343 C 0 0 0 0 0 0 2.9337 0.1121 6.1091 N 0 0 0 0 0 0 2.1180 1.1186 6.5961 C 0 0 0 0 0 0 1.4539 1.9297 5.9537 O 0 0 0 0 0 0 2.1738 1.0771 7.9292 O 0 0 0 0 0 0 1.4212 2.0167 8.6775 C 0 0 0 0 0 0 8.9194 -4.4290 2.0652 H 0 0 0 0 0 0 8.5370 -2.9985 3.0152 H 0 0 0 0 0 0 7.5259 -4.4600 3.1386 H 0 0 0 0 0 0 6.3927 -2.5260 3.8291 H 0 0 0 0 0 0 4.9498 -1.3707 5.3330 H 0 0 0 0 0 0 1.5292 0.7852 3.8323 H 0 0 0 0 0 0 3.6998 -0.9804 -0.0373 H 0 0 0 0 0 0 4.0956 -2.4378 -1.8059 H 0 0 0 0 0 0 5.1213 -0.9840 -1.8867 H 0 0 0 0 0 0 5.5933 -2.4547 -2.7288 H 0 0 0 0 0 0 0.1210 -0.8251 1.1851 H 0 0 0 0 0 0 1.5088 -1.7327 0.6362 H 0 0 0 0 0 0 0.0652 -0.9654 -1.2791 H 0 0 0 0 0 0 1.6855 -0.3117 -1.4085 H 0 0 0 0 0 0 2.0511 2.0092 -0.8105 H 0 0 0 0 0 0 0.6818 2.9630 -0.2761 H 0 0 0 0 0 0 0.5124 1.6858 1.8284 H 0 0 0 0 0 0 2.1512 2.2838 1.6560 H 0 0 0 0 0 0 3.4220 -0.3956 6.8287 H 0 0 0 0 0 0 1.5726 1.8509 9.7439 H 0 0 0 0 0 0 1.7298 3.0363 8.4428 H 0 0 0 0 0 0 0.3559 1.9186 8.4642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 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 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 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 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 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 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03110775 > 32.1675 > 8.30572e-05 > 1 > ZINC03110775-339 $$$$ ZINC03191426 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.0487 8.1109 -0.2712 C 0 0 0 0 0 0 -4.2283 7.3115 1.0258 C 0 0 0 0 0 0 -3.9917 5.9285 0.7978 O 0 0 0 0 0 0 -2.7362 5.4249 0.8846 C 0 0 0 0 0 0 -1.7637 6.1108 1.2071 O 0 0 0 0 0 0 -2.6367 3.9682 0.5464 C 0 0 0 0 0 0 -3.6747 3.0874 0.5982 C 0 0 0 0 0 0 -3.5103 1.7524 0.3186 O 0 0 0 0 0 0 -2.2591 1.2178 0.1256 C 0 0 0 0 0 0 -1.1566 1.9982 0.0375 C 0 0 0 0 0 0 -1.2360 3.5173 0.1278 C 0 0 1 0 0 0 -0.5603 3.8146 0.9325 H 0 0 0 0 0 0 -0.7782 4.1784 -1.1733 C 0 0 0 0 0 0 -1.5406 4.0384 -2.3497 C 0 0 0 0 0 0 -1.1153 4.6460 -3.5443 C 0 0 0 0 0 0 0.0821 5.4031 -3.5825 C 0 0 0 0 0 0 0.8524 5.5450 -2.4048 C 0 0 0 0 0 0 0.4139 4.9289 -1.2059 C 0 0 0 0 0 0 2.0096 6.2908 -2.4991 O 0 0 0 0 0 0 2.8042 6.4534 -1.3341 C 0 0 0 0 0 0 0.5556 6.0238 -4.7203 O 0 0 0 0 0 0 -0.1960 5.9081 -5.9182 C 0 0 0 0 0 0 0.2091 1.4430 -0.1311 C 0 0 0 0 0 0 1.1694 1.8485 0.5219 O 0 0 0 0 0 0 0.4611 0.3561 -1.1704 C 0 0 0 0 0 0 -2.3222 -0.2998 0.0754 C 0 0 0 0 0 0 -4.9864 3.3498 0.9454 N 0 0 0 0 0 0 -3.0254 8.0360 -0.6415 H 0 0 0 0 0 0 -4.7163 7.7484 -1.0528 H 0 0 0 0 0 0 -4.2645 9.1667 -0.1081 H 0 0 0 0 0 0 -5.2511 7.4263 1.3845 H 0 0 0 0 0 0 -3.5795 7.6990 1.8131 H 0 0 0 0 0 0 -2.4571 3.4658 -2.3395 H 0 0 0 0 0 0 -1.7286 4.5161 -4.4218 H 0 0 0 0 0 0 0.9808 5.0201 -0.2921 H 0 0 0 0 0 0 2.2529 6.9642 -0.5435 H 0 0 0 0 0 0 3.1676 5.4944 -0.9621 H 0 0 0 0 0 0 3.6743 7.0636 -1.5756 H 0 0 0 0 0 0 -0.2815 4.8683 -6.2364 H 0 0 0 0 0 0 -1.1923 6.3378 -5.8068 H 0 0 0 0 0 0 0.3110 6.4548 -6.7133 H 0 0 0 0 0 0 0.4145 -0.6297 -0.7095 H 0 0 0 0 0 0 -0.2747 0.4121 -1.9721 H 0 0 0 0 0 0 1.4514 0.4850 -1.6069 H 0 0 0 0 0 0 -1.5620 -0.7469 0.7165 H 0 0 0 0 0 0 -3.2936 -0.6514 0.4247 H 0 0 0 0 0 0 -2.1861 -0.6594 -0.9443 H 0 0 0 0 0 0 -5.7044 2.6464 0.8491 H 0 0 0 0 0 0 -5.3056 4.3065 1.0378 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 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 23 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 33 1 0 0 0 15 16 1 0 0 0 15 34 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 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 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 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03191426 > 11_R_6_10_13_12 > 38.1997 > 0.000116645 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC03191426-340 $$$$ ZINC03193410 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.9278 -1.8019 2.3856 C 0 0 0 0 0 0 4.8842 -0.8109 1.8684 C 0 0 0 0 0 0 4.5722 0.0918 2.9187 O 0 0 0 0 0 0 3.6452 1.0865 2.6836 C 0 0 0 0 0 0 2.9738 1.2644 1.4482 C 0 0 0 0 0 0 2.0156 2.2879 1.2788 C 0 0 0 0 0 0 1.7207 3.1417 2.3657 C 0 0 0 0 0 0 2.3867 2.9783 3.5935 C 0 0 0 0 0 0 3.3579 1.9696 3.7495 C 0 0 0 0 0 0 3.9765 1.8126 4.9638 O 0 0 0 0 0 0 5.2071 2.3288 5.1435 C 0 0 0 0 0 0 5.8348 3.0222 4.3424 O 0 0 0 0 0 0 5.7879 1.9756 6.5034 C 0 0 0 0 0 0 1.3113 2.4317 -0.0700 C 0 0 1 0 0 0 2.0260 2.1725 -0.8521 H 0 0 0 0 0 0 0.1160 1.4993 -0.1996 C 0 0 0 0 0 0 -1.1451 1.9891 -0.2592 C 0 0 0 0 0 0 -1.3579 3.3949 -0.1662 N 0 0 0 0 0 0 -0.3427 4.3022 -0.2707 C 0 0 0 0 0 0 -0.5100 5.5143 -0.3132 O 0 0 0 0 0 0 0.9007 3.8087 -0.3487 N 0 0 0 0 0 0 -2.7239 3.9115 0.0305 C 0 0 0 0 0 0 -2.3840 1.1181 -0.4920 C 0 0 0 0 0 0 0.4229 0.0925 -0.3261 N 0 3 0 0 0 0 -0.1938 -0.7125 0.3638 O 0 0 0 0 0 0 1.3081 -0.2416 -1.1073 O 0 5 0 0 0 0 6.8335 -1.2837 2.7013 H 0 0 0 0 0 0 5.5453 -2.3597 3.2405 H 0 0 0 0 0 0 6.2028 -2.5190 1.6121 H 0 0 0 0 0 0 3.9909 -1.3509 1.5501 H 0 0 0 0 0 0 5.2857 -0.2720 1.0088 H 0 0 0 0 0 0 3.1811 0.6132 0.6127 H 0 0 0 0 0 0 0.9857 3.9288 2.2793 H 0 0 0 0 0 0 2.1592 3.6345 4.4207 H 0 0 0 0 0 0 5.8714 0.8939 6.6046 H 0 0 0 0 0 0 6.7793 2.4138 6.6160 H 0 0 0 0 0 0 5.1458 2.3546 7.2977 H 0 0 0 0 0 0 1.6271 4.4999 -0.4549 H 0 0 0 0 0 0 -2.7414 4.8959 0.5031 H 0 0 0 0 0 0 -3.2368 4.0050 -0.9272 H 0 0 0 0 0 0 -3.3130 3.2678 0.6841 H 0 0 0 0 0 0 -2.7598 0.7360 0.4577 H 0 0 0 0 0 0 -3.1925 1.6374 -1.0049 H 0 0 0 0 0 0 -2.1420 0.2613 -1.1216 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 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 14 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 11 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 13 37 1 0 0 0 14 15 1 0 0 0 14 21 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 23 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 22 39 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 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03193410 > 14_S_21_16_6_15 > 32.2387 > 7.17288e-05 > 1 > 14_S_21_16_6_15 > 14_S_21_16_6_15 > ZINC03193410-341 $$$$ ZINC03193412 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.1153 3.5910 -0.6704 C 0 0 0 0 0 0 1.4123 2.1133 -0.4120 C 0 0 0 0 0 0 0.2029 1.4810 -0.0200 O 0 0 0 0 0 0 0.1861 0.1052 0.0743 C 0 0 0 0 0 0 1.3564 -0.6919 0.1186 C 0 0 0 0 0 0 1.2793 -2.0983 0.2220 C 0 0 0 0 0 0 0.0081 -2.7126 0.2973 C 0 0 0 0 0 0 -1.1595 -1.9289 0.2664 C 0 0 0 0 0 0 -1.0756 -0.5285 0.1385 C 0 0 0 0 0 0 -2.2265 0.2180 0.1292 O 0 0 0 0 0 0 -2.7239 0.6401 -1.0489 C 0 0 0 0 0 0 -2.2973 0.3553 -2.1682 O 0 0 0 0 0 0 -3.9363 1.5407 -0.8739 C 0 0 0 0 0 0 2.5738 -2.9128 0.2408 C 0 0 2 0 0 0 3.3087 -2.3596 0.8269 H 0 0 0 0 0 0 3.1424 -3.1231 -1.1559 C 0 0 0 0 0 0 3.1452 -4.3521 -1.7252 C 0 0 0 0 0 0 2.5828 -5.4539 -1.0180 N 0 0 0 0 0 0 2.2801 -5.3966 0.3121 C 0 0 0 0 0 0 1.9144 -6.3597 0.9739 O 0 0 0 0 0 0 2.4237 -4.2060 0.9103 N 0 0 0 0 0 0 2.3326 -6.7213 -1.7263 C 0 0 0 0 0 0 3.7921 -4.6606 -3.0793 C 0 0 0 0 0 0 3.7394 -1.9629 -1.7788 N 0 3 0 0 0 0 3.4623 -1.7074 -2.9458 O 0 0 0 0 0 0 4.4890 -1.2623 -1.1057 O 0 5 0 0 0 0 0.3736 3.7050 -1.4614 H 0 0 0 0 0 0 0.7265 4.0740 0.2262 H 0 0 0 0 0 0 2.0163 4.1230 -0.9760 H 0 0 0 0 0 0 2.1615 2.0215 0.3756 H 0 0 0 0 0 0 1.8104 1.6556 -1.3196 H 0 0 0 0 0 0 2.3315 -0.2308 0.0767 H 0 0 0 0 0 0 -0.0969 -3.7847 0.3775 H 0 0 0 0 0 0 -2.1278 -2.4035 0.3277 H 0 0 0 0 0 0 -3.6637 2.4276 -0.3027 H 0 0 0 0 0 0 -4.3163 1.8551 -1.8456 H 0 0 0 0 0 0 -4.7268 1.0103 -0.3442 H 0 0 0 0 0 0 2.2320 -4.2010 1.8999 H 0 0 0 0 0 0 3.2331 -7.3363 -1.7359 H 0 0 0 0 0 0 1.5409 -7.3147 -1.2642 H 0 0 0 0 0 0 2.0077 -6.5566 -2.7539 H 0 0 0 0 0 0 4.6661 -4.0295 -3.2429 H 0 0 0 0 0 0 4.1509 -5.6850 -3.1692 H 0 0 0 0 0 0 3.0860 -4.4649 -3.8870 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 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 14 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 11 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 13 37 1 0 0 0 14 15 1 0 0 0 14 21 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 23 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 22 39 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 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03193412 > 14_R_21_16_6_15 > 32.3135 > 7.45123e-05 > 1 > 14_R_21_16_6_15 > 14_R_21_16_6_15 > ZINC03193412-342 $$$$ ZINC03197426 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.0651 0.7161 -0.2139 C 0 0 0 0 0 0 -0.5955 1.3239 1.0757 C 0 0 0 0 0 0 -0.8177 2.6412 1.2850 C 0 0 0 0 0 0 -0.5810 3.7080 0.2021 C 0 0 2 0 0 0 0.3000 3.4422 -0.3810 H 0 0 0 0 0 0 -0.3267 5.1145 0.7824 C 0 0 0 0 0 0 0.4615 5.8800 0.2342 O 0 0 0 0 0 0 -1.0631 5.4459 1.8688 O 0 0 0 0 0 0 -1.9986 4.5152 2.3977 C 0 0 1 0 0 0 -2.7669 4.4239 1.6358 H 0 0 0 0 0 0 -1.3088 3.1499 2.6528 C 0 0 1 0 0 0 -2.2688 2.1377 3.4023 C 0 0 2 0 0 0 -1.8347 2.0099 4.3919 H 0 0 0 0 0 0 -2.2297 0.6907 2.8320 C 0 0 0 0 0 0 -0.9027 0.3208 2.1665 C 0 0 0 0 0 0 -3.7256 2.6614 3.6969 C 0 0 1 0 0 0 -4.4248 1.6988 4.6619 C 0 0 0 0 0 0 -4.9850 2.0064 5.8431 C 0 0 0 0 0 0 -4.9095 3.3600 6.3849 C 0 0 0 0 0 0 -5.6716 3.7440 7.2706 O 0 0 0 0 0 0 -3.7882 4.2761 5.8509 C 0 0 0 0 0 0 -3.7165 4.1343 4.2863 C 0 0 1 0 0 0 -4.6673 4.5617 3.9630 H 0 0 0 0 0 0 -2.6588 5.0808 3.6524 C 0 0 0 0 0 0 -2.4866 3.8608 6.5811 C 0 0 0 0 0 0 -4.0974 5.7474 6.2354 C 0 0 0 0 0 0 -4.6068 2.6107 2.4132 C 0 0 0 0 0 0 -0.0479 3.3416 3.5504 C 0 0 0 0 0 0 -1.7005 3.7777 -0.6636 O 0 0 0 0 0 0 0.8912 0.2257 -0.0320 H 0 0 0 0 0 0 0.0738 1.4409 -1.0136 H 0 0 0 0 0 0 -0.7650 -0.0333 -0.5844 H 0 0 0 0 0 0 -2.9988 0.5538 2.0743 H 0 0 0 0 0 0 -2.4499 -0.0335 3.6167 H 0 0 0 0 0 0 -0.9809 -0.6816 1.7434 H 0 0 0 0 0 0 -0.0849 0.2935 2.8867 H 0 0 0 0 0 0 -4.5208 0.6767 4.3264 H 0 0 0 0 0 0 -5.4970 1.2585 6.4293 H 0 0 0 0 0 0 -1.8773 5.3434 4.3600 H 0 0 0 0 0 0 -3.1336 6.0304 3.4027 H 0 0 0 0 0 0 -1.6420 4.5026 6.3393 H 0 0 0 0 0 0 -2.6154 3.9268 7.6629 H 0 0 0 0 0 0 -2.1985 2.8329 6.3702 H 0 0 0 0 0 0 -5.0293 6.0913 5.7847 H 0 0 0 0 0 0 -4.2009 5.8686 7.3150 H 0 0 0 0 0 0 -3.3093 6.4311 5.9223 H 0 0 0 0 0 0 -4.9098 1.5936 2.1646 H 0 0 0 0 0 0 -5.5402 3.1611 2.5351 H 0 0 0 0 0 0 -4.1217 2.9882 1.5179 H 0 0 0 0 0 0 0.4643 2.3960 3.7247 H 0 0 0 0 0 0 0.6913 4.0125 3.1145 H 0 0 0 0 0 0 -0.2967 3.7448 4.5302 H 0 0 0 0 0 0 -1.5254 4.4699 -1.2862 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 15 1 0 0 0 2 3 2 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 29 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 24 1 0 0 0 9 11 1 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 12 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 27 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 21 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 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 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03197426 > 4_R_29_6_3_5 > 9_R_8_11_24_10 > 11_S_9_3_12_28 > 12_R_11_16_14_13 > 16_R_22_12_17_27 > 22_S_21_16_24_23 > 66.0115 > 0.000122605 > 1 > 4_R_29_6_3_5 > 9_R_8_11_24_10 > 11_S_9_3_12_28 > 12_R_11_16_14_13 > 16_R_22_12_17_27 > 22_S_21_16_24_23 > 4_R_29_6_3_5 > 9_R_8_11_24_10 > 11_S_9_3_12_28 > 12_R_11_16_14_13 > 16_R_22_12_17_27 > 22_S_21_16_24_23 > ZINC03197426-343 $$$$ ZINC03212122 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.6771 5.4521 -2.1508 C 0 0 0 0 0 0 -2.0667 6.7352 -1.6966 C 0 0 0 0 0 0 -0.9010 6.9913 -1.0288 C 0 0 0 0 0 0 -0.9172 8.3985 -0.8781 C 0 0 0 0 0 0 -1.9664 9.0015 -1.3915 N 0 0 0 0 0 0 -2.6713 7.9637 -1.8947 N 0 0 0 0 0 0 -3.5582 8.1065 -2.3593 H 0 0 0 0 0 0 0.0889 9.0149 -0.2526 N 0 0 0 0 0 0 1.2157 8.3312 0.1930 C 0 0 0 0 0 0 1.3152 6.9768 0.0853 C 0 0 0 0 0 0 0.1947 6.0917 -0.4947 C 0 0 1 0 0 0 0.6303 5.5272 -1.3200 H 0 0 0 0 0 0 -0.3880 5.1115 0.5202 C 0 0 0 0 0 0 -1.1361 5.5812 1.6179 C 0 0 0 0 0 0 -1.6839 4.6744 2.5425 C 0 0 0 0 0 0 -1.4852 3.2797 2.3887 C 0 0 0 0 0 0 -0.7228 2.8032 1.2970 C 0 0 0 0 0 0 -0.1828 3.7259 0.3666 C 0 0 0 0 0 0 -0.5522 1.4376 1.1989 O 0 0 0 0 0 0 0.3680 0.9421 0.2384 C 0 0 0 0 0 0 -1.9955 2.3363 3.2570 O 0 0 0 0 0 0 -2.7395 2.7823 4.3800 C 0 0 0 0 0 0 2.5696 6.2915 0.4937 C 0 0 0 0 0 0 2.8244 5.1173 0.2247 O 0 0 0 0 0 0 3.6055 7.1015 1.2739 C 0 0 0 0 0 0 3.6866 8.5408 0.7445 C 0 0 0 0 0 0 2.3121 9.2275 0.7549 C 0 0 0 0 0 0 -1.9080 4.7014 -2.3341 H 0 0 0 0 0 0 -3.3502 5.0569 -1.3895 H 0 0 0 0 0 0 -3.2421 5.5848 -3.0733 H 0 0 0 0 0 0 0.0239 10.0196 -0.1914 H 0 0 0 0 0 0 -1.2981 6.6421 1.7472 H 0 0 0 0 0 0 -2.2553 5.0768 3.3638 H 0 0 0 0 0 0 0.4043 3.3894 -0.4735 H 0 0 0 0 0 0 0.4610 -0.1375 0.3545 H 0 0 0 0 0 0 1.3604 1.3749 0.3741 H 0 0 0 0 0 0 0.0239 1.1352 -0.7783 H 0 0 0 0 0 0 -2.1371 3.4174 5.0308 H 0 0 0 0 0 0 -3.6370 3.3217 4.0747 H 0 0 0 0 0 0 -3.0573 1.9193 4.9649 H 0 0 0 0 0 0 4.5761 6.6111 1.1978 H 0 0 0 0 0 0 3.3233 7.0971 2.3266 H 0 0 0 0 0 0 4.0768 8.5262 -0.2746 H 0 0 0 0 0 0 4.3977 9.1188 1.3353 H 0 0 0 0 0 0 2.3579 10.1699 0.2067 H 0 0 0 0 0 0 2.0433 9.4752 1.7831 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 6 1 0 0 0 2 3 2 0 0 0 3 11 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 6 7 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 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 32 1 0 0 0 15 16 1 0 0 0 15 33 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 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 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 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03212122 > 11_S_10_3_13_12 > 16.9201 > 8.60971e-05 > 1 > 11_S_10_3_13_12 > 11_S_10_3_13_12 > ZINC03212122-344 $$$$ ZINC03212122 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.7290 5.4611 -2.1016 C 0 0 0 0 0 0 -2.1424 6.7760 -1.6828 C 0 0 0 0 0 0 -0.9133 7.0203 -1.0033 C 0 0 0 0 0 0 -0.8922 8.3642 -0.8528 C 0 0 0 0 0 0 -2.0287 8.8841 -1.4161 N 0 0 0 0 0 0 -2.8042 7.9048 -1.9322 N 0 0 0 0 0 0 -2.2940 9.8573 -1.4631 H 0 0 0 0 0 0 0.1240 9.0661 -0.2331 N 0 0 0 0 0 0 1.2389 8.3597 0.2107 C 0 0 0 0 0 0 1.3163 6.9990 0.1014 C 0 0 0 0 0 0 0.1836 6.1159 -0.4801 C 0 0 1 0 0 0 0.6116 5.5548 -1.3118 H 0 0 0 0 0 0 -0.3941 5.1293 0.5316 C 0 0 0 0 0 0 -1.1503 5.5898 1.6276 C 0 0 0 0 0 0 -1.6918 4.6762 2.5492 C 0 0 0 0 0 0 -1.4782 3.2839 2.3948 C 0 0 0 0 0 0 -0.7079 2.8164 1.3047 C 0 0 0 0 0 0 -0.1751 3.7459 0.3768 C 0 0 0 0 0 0 -0.5222 1.4527 1.2068 O 0 0 0 0 0 0 0.3794 0.9645 0.2253 C 0 0 0 0 0 0 -1.9803 2.3343 3.2611 O 0 0 0 0 0 0 -2.7645 2.7688 4.3610 C 0 0 0 0 0 0 2.5630 6.2980 0.5085 C 0 0 0 0 0 0 2.8085 5.1243 0.2300 O 0 0 0 0 0 0 3.6053 7.0915 1.2967 C 0 0 0 0 0 0 3.7122 8.5287 0.7674 C 0 0 0 0 0 0 2.3494 9.2376 0.7741 C 0 0 0 0 0 0 -1.9917 4.8552 -2.6272 H 0 0 0 0 0 0 -3.0655 4.8948 -1.2331 H 0 0 0 0 0 0 -3.5841 5.5953 -2.7645 H 0 0 0 0 0 0 0.1097 10.0716 -0.1487 H 0 0 0 0 0 0 -1.3249 6.6482 1.7579 H 0 0 0 0 0 0 -2.2704 5.0713 3.3690 H 0 0 0 0 0 0 0.4179 3.4164 -0.4620 H 0 0 0 0 0 0 0.4759 -0.1158 0.3327 H 0 0 0 0 0 0 1.3737 1.3976 0.3446 H 0 0 0 0 0 0 0.0153 1.1637 -0.7832 H 0 0 0 0 0 0 -2.1919 3.4140 5.0285 H 0 0 0 0 0 0 -3.6614 3.2933 4.0289 H 0 0 0 0 0 0 -3.0852 1.9010 4.9372 H 0 0 0 0 0 0 4.5687 6.5860 1.2273 H 0 0 0 0 0 0 3.3158 7.0911 2.3475 H 0 0 0 0 0 0 4.1055 8.5070 -0.2505 H 0 0 0 0 0 0 4.4314 9.0944 1.3603 H 0 0 0 0 0 0 2.4138 10.1789 0.2259 H 0 0 0 0 0 0 2.0837 9.4896 1.8020 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 6 2 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 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 32 1 0 0 0 15 16 1 0 0 0 15 33 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 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 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 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03212122 > 11_S_10_3_13_12 > 27.9284 > 0.000113636 > 1 > 11_S_10_3_13_12 > 11_S_10_3_13_12 > ZINC03212122-345 $$$$ ZINC03212124 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.6843 -5.3647 -1.3935 C 0 0 0 0 0 0 2.2737 -4.0623 -1.8198 C 0 0 0 0 0 0 1.9781 -2.7779 -1.4547 C 0 0 0 0 0 0 2.9126 -2.0098 -2.1895 C 0 0 0 0 0 0 3.7239 -2.7039 -2.9563 N 0 0 0 0 0 0 3.3207 -3.9723 -2.7197 N 0 0 0 0 0 0 3.7709 -4.7594 -3.1677 H 0 0 0 0 0 0 2.9197 -0.6793 -2.0748 N 0 0 0 0 0 0 1.9653 0.0044 -1.3286 C 0 0 0 0 0 0 1.0271 -0.6549 -0.5937 C 0 0 0 0 0 0 0.9694 -2.1920 -0.4883 C 0 0 2 0 0 0 -0.0349 -2.4957 -0.7861 H 0 0 0 0 0 0 1.2479 -2.7133 0.9192 C 0 0 0 0 0 0 2.5199 -2.5479 1.5021 C 0 0 0 0 0 0 2.7787 -3.0446 2.7918 C 0 0 0 0 0 0 1.7649 -3.7100 3.5250 C 0 0 0 0 0 0 0.4819 -3.8666 2.9506 C 0 0 0 0 0 0 0.2349 -3.3692 1.6467 C 0 0 0 0 0 0 -0.4710 -4.5142 3.7096 O 0 0 0 0 0 0 -1.8152 -4.5024 3.2541 C 0 0 0 0 0 0 1.9518 -4.2231 4.7923 O 0 0 0 0 0 0 3.2171 -4.0522 5.4115 C 0 0 0 0 0 0 -0.0422 0.1087 0.1065 C 0 0 0 0 0 0 -0.9611 -0.4243 0.7285 O 0 0 0 0 0 0 -0.0461 1.6358 -0.0089 C 0 0 0 0 0 0 1.3643 2.2001 -0.2356 C 0 0 0 0 0 0 2.0589 1.5199 -1.4234 C 0 0 0 0 0 0 2.2167 -5.7615 -0.5287 H 0 0 0 0 0 0 0.6387 -5.2417 -1.1104 H 0 0 0 0 0 0 1.7301 -6.1035 -2.1935 H 0 0 0 0 0 0 3.6036 -0.1895 -2.6314 H 0 0 0 0 0 0 3.3041 -2.0451 0.9537 H 0 0 0 0 0 0 3.7680 -2.9019 3.1967 H 0 0 0 0 0 0 -0.7348 -3.4739 1.1862 H 0 0 0 0 0 0 -2.1743 -3.4848 3.0925 H 0 0 0 0 0 0 -1.9281 -5.0774 2.3343 H 0 0 0 0 0 0 -2.4537 -4.9609 4.0089 H 0 0 0 0 0 0 4.0075 -4.5481 4.8467 H 0 0 0 0 0 0 3.4632 -2.9963 5.5311 H 0 0 0 0 0 0 3.1929 -4.4990 6.4053 H 0 0 0 0 0 0 -0.6992 1.9103 -0.8371 H 0 0 0 0 0 0 -0.4828 2.0588 0.8960 H 0 0 0 0 0 0 1.3149 3.2771 -0.3978 H 0 0 0 0 0 0 1.9601 2.0529 0.6669 H 0 0 0 0 0 0 3.1014 1.8367 -1.4818 H 0 0 0 0 0 0 1.5802 1.8326 -2.3529 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 6 1 0 0 0 2 3 2 0 0 0 3 11 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 6 7 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 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 32 1 0 0 0 15 16 1 0 0 0 15 33 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 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 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 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03212124 > 11_R_10_3_13_12 > 17.2789 > 0.000155407 > 1 > 11_R_10_3_13_12 > 11_R_10_3_13_12 > ZINC03212124-346 $$$$ ZINC03212124 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.7329 -5.3773 -1.3618 C 0 0 0 0 0 0 2.3435 -4.0923 -1.8352 C 0 0 0 0 0 0 2.0087 -2.7602 -1.4535 C 0 0 0 0 0 0 2.8819 -1.9984 -2.1508 C 0 0 0 0 0 0 3.6741 -2.8233 -2.9065 N 0 0 0 0 0 0 3.3423 -4.1197 -2.7162 N 0 0 0 0 0 0 4.4159 -2.5474 -3.5336 H 0 0 0 0 0 0 2.9350 -0.6189 -2.0930 N 0 0 0 0 0 0 1.9758 0.0456 -1.3334 C 0 0 0 0 0 0 1.0461 -0.6320 -0.5952 C 0 0 0 0 0 0 0.9932 -2.1778 -0.4921 C 0 0 2 0 0 0 -0.0079 -2.4856 -0.7964 H 0 0 0 0 0 0 1.2635 -2.7004 0.9164 C 0 0 0 0 0 0 2.5331 -2.5403 1.5059 C 0 0 0 0 0 0 2.7830 -3.0373 2.7973 C 0 0 0 0 0 0 1.7623 -3.6974 3.5258 C 0 0 0 0 0 0 0.4819 -3.8491 2.9449 C 0 0 0 0 0 0 0.2442 -3.3521 1.6390 C 0 0 0 0 0 0 -0.4776 -4.4914 3.7004 O 0 0 0 0 0 0 -1.8132 -4.5074 3.2204 C 0 0 0 0 0 0 1.9401 -4.2091 4.7950 O 0 0 0 0 0 0 3.2137 -4.0760 5.4062 C 0 0 0 0 0 0 -0.0268 0.1196 0.1140 C 0 0 0 0 0 0 -0.9420 -0.4238 0.7319 O 0 0 0 0 0 0 -0.0420 1.6476 0.0131 C 0 0 0 0 0 0 1.3623 2.2249 -0.2167 C 0 0 0 0 0 0 2.0526 1.5626 -1.4164 C 0 0 0 0 0 0 1.9906 -5.5657 -0.3195 H 0 0 0 0 0 0 0.6463 -5.3424 -1.4339 H 0 0 0 0 0 0 2.0790 -6.2276 -1.9499 H 0 0 0 0 0 0 3.5982 -0.0824 -2.6321 H 0 0 0 0 0 0 3.3227 -2.0423 0.9617 H 0 0 0 0 0 0 3.7707 -2.8993 3.2074 H 0 0 0 0 0 0 -0.7235 -3.4530 1.1734 H 0 0 0 0 0 0 -2.1877 -3.4976 3.0459 H 0 0 0 0 0 0 -1.8987 -5.0901 2.3024 H 0 0 0 0 0 0 -2.4568 -4.9729 3.9665 H 0 0 0 0 0 0 3.9874 -4.5856 4.8305 H 0 0 0 0 0 0 3.4866 -3.0278 5.5345 H 0 0 0 0 0 0 3.1856 -4.5321 6.3957 H 0 0 0 0 0 0 -0.7027 1.9252 -0.8079 H 0 0 0 0 0 0 -0.4761 2.0585 0.9248 H 0 0 0 0 0 0 1.3030 3.3032 -0.3668 H 0 0 0 0 0 0 1.9650 2.0728 0.6804 H 0 0 0 0 0 0 3.0906 1.8926 -1.4809 H 0 0 0 0 0 0 1.5610 1.8787 -2.3380 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 6 2 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 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 32 1 0 0 0 15 16 1 0 0 0 15 33 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 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 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 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03212124 > 11_R_10_3_13_12 > 28.3166 > 0.000113991 > 1 > 11_R_10_3_13_12 > 11_R_10_3_13_12 > ZINC03212124-347 $$$$ ZINC03216188 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.1402 -2.2313 0.5074 C 0 0 0 0 0 0 -3.7500 -1.7892 0.0836 C 0 0 0 0 0 0 -3.5091 -0.4041 -0.0560 C 0 0 0 0 0 0 -2.2426 0.0726 -0.4445 C 0 0 0 0 0 0 -1.1865 -0.8324 -0.6860 C 0 0 0 0 0 0 -1.4226 -2.2147 -0.5479 C 0 0 0 0 0 0 -2.6911 -2.7042 -0.1764 C 0 0 0 0 0 0 -2.8415 -4.5071 -0.0646 S 0 0 0 0 0 0 -1.5282 -5.0487 0.3153 O 0 0 0 0 0 0 -4.0337 -4.8747 0.7134 O 0 0 0 0 0 0 -3.1286 -4.9968 -1.7072 N 0 0 0 0 0 0 -4.4778 -4.8735 -2.2888 C 0 0 0 0 0 0 -4.5765 -3.6428 -3.2061 C 0 0 0 0 0 0 -3.4955 -3.6853 -4.2932 C 0 0 0 0 0 0 -2.1098 -3.7879 -3.6438 C 0 0 0 0 0 0 -2.0195 -4.9907 -2.6837 C 0 0 0 0 0 0 0.1603 -0.3551 -1.1372 C 0 0 0 0 0 0 0.8245 -1.0063 -1.9400 O 0 0 0 0 0 0 0.5888 0.7758 -0.5642 N 0 0 0 0 0 0 1.8802 1.4044 -0.8161 C 0 0 0 0 0 0 2.9483 0.8929 0.1733 C 0 0 0 0 0 0 3.4071 2.1061 0.9914 C 0 0 0 0 0 0 2.2901 3.1361 0.8422 C 0 0 0 0 0 0 1.7820 2.9192 -0.5817 C 0 0 0 0 0 0 -5.5545 -2.9504 -0.1972 H 0 0 0 0 0 0 -5.1094 -2.6893 1.4966 H 0 0 0 0 0 0 -5.8314 -1.3900 0.5571 H 0 0 0 0 0 0 -4.3026 0.3063 0.1283 H 0 0 0 0 0 0 -2.0947 1.1360 -0.5691 H 0 0 0 0 0 0 -0.6242 -2.9170 -0.7442 H 0 0 0 0 0 0 -4.6901 -5.7780 -2.8599 H 0 0 0 0 0 0 -5.2291 -4.8367 -1.5004 H 0 0 0 0 0 0 -4.4749 -2.7298 -2.6188 H 0 0 0 0 0 0 -5.5647 -3.6034 -3.6657 H 0 0 0 0 0 0 -3.5528 -2.7946 -4.9195 H 0 0 0 0 0 0 -3.6614 -4.5420 -4.9475 H 0 0 0 0 0 0 -1.8900 -2.8629 -3.1128 H 0 0 0 0 0 0 -1.3435 -3.8763 -4.4147 H 0 0 0 0 0 0 -1.0592 -4.9959 -2.1663 H 0 0 0 0 0 0 -2.0593 -5.9199 -3.2531 H 0 0 0 0 0 0 -0.0092 1.1953 0.1287 H 0 0 0 0 0 0 2.1868 1.2137 -1.8476 H 0 0 0 0 0 0 2.5428 0.1259 0.8354 H 0 0 0 0 0 0 3.7888 0.4369 -0.3521 H 0 0 0 0 0 0 4.3292 2.5048 0.5656 H 0 0 0 0 0 0 3.6094 1.8554 2.0334 H 0 0 0 0 0 0 2.6338 4.1566 1.0159 H 0 0 0 0 0 0 1.4941 2.9257 1.5579 H 0 0 0 0 0 0 2.4474 3.4323 -1.2782 H 0 0 0 0 0 0 0.7818 3.3246 -0.7413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 17 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 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 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 15 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 24 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 24 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 M END > ZINC03216188 > 13.6764 > 9.8196e-05 > 1 > ZINC03216188-348 $$$$ ZINC03222502 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.9425 -5.5246 -3.6258 C 0 0 0 0 0 0 3.8921 -4.7187 -2.3191 C 0 0 0 0 0 0 5.0377 -3.7006 -2.2379 C 0 0 0 0 0 0 2.6129 -4.0271 -2.1993 N 0 0 0 0 0 0 1.5067 -4.5342 -1.6377 C 0 0 0 0 0 0 1.4584 -5.6498 -1.1253 O 0 0 0 0 0 0 0.3223 -3.6102 -1.5967 C 0 0 0 0 0 0 -0.5968 -3.7010 -0.5265 C 0 0 0 0 0 0 -1.7217 -2.8531 -0.4759 C 0 0 0 0 0 0 -1.9286 -1.9064 -1.4964 C 0 0 0 0 0 0 -1.0411 -1.8299 -2.5871 C 0 0 0 0 0 0 0.0823 -2.6805 -2.6381 C 0 0 0 0 0 0 -3.3546 -0.8219 -1.4242 S 0 0 0 0 0 0 -4.4334 -1.5295 -0.7193 O 0 0 0 0 0 0 -3.5762 -0.2598 -2.7651 O 0 0 0 0 0 0 -2.8421 0.4837 -0.4001 N 0 0 0 0 0 0 -2.1753 1.6726 -0.9529 C 0 0 0 0 0 0 -0.6793 1.4592 -1.2439 C 0 0 0 0 0 0 0.1511 0.7747 -0.1401 C 0 0 0 0 0 0 -0.3491 0.9859 1.2992 C 0 0 0 0 0 0 -1.4938 0.0277 1.6755 C 0 0 0 0 0 0 -2.8669 0.3690 1.0686 C 0 0 0 0 0 0 3.8342 -4.8831 -4.5008 H 0 0 0 0 0 0 4.8887 -6.0585 -3.7202 H 0 0 0 0 0 0 3.1468 -6.2703 -3.6579 H 0 0 0 0 0 0 4.0033 -5.4126 -1.4822 H 0 0 0 0 0 0 5.0092 -3.1484 -1.2977 H 0 0 0 0 0 0 6.0059 -4.2001 -2.2900 H 0 0 0 0 0 0 4.9958 -2.9785 -3.0540 H 0 0 0 0 0 0 2.5550 -3.0816 -2.5397 H 0 0 0 0 0 0 -0.4388 -4.4292 0.2576 H 0 0 0 0 0 0 -2.4287 -2.9201 0.3384 H 0 0 0 0 0 0 -1.2331 -1.1213 -3.3799 H 0 0 0 0 0 0 0.7443 -2.6217 -3.4898 H 0 0 0 0 0 0 -2.3024 2.5092 -0.2653 H 0 0 0 0 0 0 -2.6875 1.9741 -1.8679 H 0 0 0 0 0 0 -0.2464 2.4400 -1.4446 H 0 0 0 0 0 0 -0.5615 0.9062 -2.1751 H 0 0 0 0 0 0 0.2111 -0.2952 -0.3407 H 0 0 0 0 0 0 1.1779 1.1339 -0.2175 H 0 0 0 0 0 0 0.4833 0.7866 1.9754 H 0 0 0 0 0 0 -0.6294 2.0252 1.4735 H 0 0 0 0 0 0 -1.6033 0.0351 2.7607 H 0 0 0 0 0 0 -1.2138 -0.9947 1.4280 H 0 0 0 0 0 0 -3.2376 1.3038 1.4903 H 0 0 0 0 0 0 -3.5945 -0.3892 1.3610 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 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 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 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 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 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 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC03222502 > 1.67009 > 9.85129e-05 > 1 > ZINC03222502-349 $$$$ ZINC03241740 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.2770 -3.4857 -0.4157 C 0 0 0 0 0 0 -1.4637 -2.7395 -0.5626 C 0 0 0 0 0 0 -1.5550 -1.7658 -1.5746 C 0 0 0 0 0 0 -0.4802 -1.5549 -2.4599 C 0 0 0 0 0 0 0.7052 -2.3042 -2.3142 C 0 0 0 0 0 0 0.8111 -3.2806 -1.2940 C 0 0 0 0 0 0 2.0741 -4.0710 -1.1071 C 0 0 0 0 0 0 2.4433 -4.4214 0.0111 O 0 0 0 0 0 0 2.7143 -4.4037 -2.2347 N 0 0 0 0 0 0 3.9456 -5.1820 -2.3010 C 0 0 0 0 0 0 5.1857 -4.2656 -2.2353 C 0 0 0 0 0 0 5.9305 -4.4364 -3.5649 C 0 0 0 0 0 0 4.8990 -5.0123 -4.5321 C 0 0 0 0 0 0 4.0342 -5.9105 -3.6503 C 0 0 0 0 0 0 -3.0612 -0.8098 -1.7514 S 0 0 0 0 0 0 -4.1861 -1.6422 -1.3002 O 0 0 0 0 0 0 -3.0678 -0.2028 -3.0911 O 0 0 0 0 0 0 -2.8829 0.4809 -0.6035 N 0 0 0 0 0 0 -2.2326 1.7479 -0.9721 C 0 0 0 0 0 0 -0.6952 1.6767 -0.9642 C 0 0 0 0 0 0 -0.0377 1.0088 0.2597 C 0 0 0 0 0 0 -0.8275 1.1039 1.5761 C 0 0 0 0 0 0 -1.9299 0.0349 1.6836 C 0 0 0 0 0 0 -3.1832 0.2899 0.8265 C 0 0 0 0 0 0 -0.1999 -4.2223 0.3726 H 0 0 0 0 0 0 -2.3030 -2.8988 0.0990 H 0 0 0 0 0 0 -0.5711 -0.8118 -3.2389 H 0 0 0 0 0 0 1.5322 -2.1130 -2.9827 H 0 0 0 0 0 0 2.2989 -4.1100 -3.1034 H 0 0 0 0 0 0 3.9615 -5.9134 -1.4893 H 0 0 0 0 0 0 4.9023 -3.2212 -2.0951 H 0 0 0 0 0 0 5.8276 -4.5293 -1.3934 H 0 0 0 0 0 0 6.7462 -5.1496 -3.4363 H 0 0 0 0 0 0 6.3658 -3.5029 -3.9238 H 0 0 0 0 0 0 5.3567 -5.5522 -5.3620 H 0 0 0 0 0 0 4.2933 -4.2076 -4.9513 H 0 0 0 0 0 0 4.5435 -6.8653 -3.5080 H 0 0 0 0 0 0 3.0627 -6.1327 -4.0944 H 0 0 0 0 0 0 -2.5689 2.5351 -0.2967 H 0 0 0 0 0 0 -2.5802 2.0513 -1.9608 H 0 0 0 0 0 0 -0.3242 2.6995 -1.0404 H 0 0 0 0 0 0 -0.3447 1.1849 -1.8708 H 0 0 0 0 0 0 0.1601 -0.0406 0.0399 H 0 0 0 0 0 0 0.9470 1.4561 0.4009 H 0 0 0 0 0 0 -0.1287 0.9404 2.3974 H 0 0 0 0 0 0 -1.2310 2.1058 1.7257 H 0 0 0 0 0 0 -2.2498 -0.0227 2.7248 H 0 0 0 0 0 0 -1.5125 -0.9460 1.4633 H 0 0 0 0 0 0 -3.7138 1.1677 1.1969 H 0 0 0 0 0 0 -3.8807 -0.5405 0.9429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 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 29 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 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 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 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 24 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 M END > ZINC03241740 > 14.2838 > 6.10612e-05 > 1 > ZINC03241740-350 $$$$ ZINC03271352 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 11.3766 -4.7063 0.4299 C 0 0 0 0 0 0 9.9860 -4.2961 0.9328 C 0 0 0 0 0 0 9.6294 -2.8632 0.4895 C 0 0 0 0 0 0 8.2292 -2.4512 0.9797 C 0 0 0 0 0 0 7.1467 -3.4498 0.5150 C 0 0 0 0 0 0 7.5063 -4.8826 0.9653 C 0 0 0 0 0 0 8.9059 -5.2965 0.4747 C 0 0 0 0 0 0 5.7517 -3.0330 0.9667 C 0 0 0 0 0 0 5.3961 -2.9432 2.1415 O 0 0 0 0 0 0 5.0097 -2.7916 -0.1156 N 0 0 0 0 0 0 5.7111 -2.9762 -1.2419 C 0 0 0 0 0 0 5.3020 -2.8141 -2.3876 O 0 0 0 0 0 0 6.9420 -3.3788 -0.9202 N 0 0 0 0 0 0 3.6514 -2.2405 -0.0755 C 0 0 0 0 0 0 3.6798 -0.7029 -0.0579 C 0 0 0 0 0 0 4.7628 -0.1128 -0.0626 O 0 0 0 0 0 0 2.3713 0.0136 -0.0335 C 0 0 0 0 0 0 1.1318 -0.6718 -0.0197 C 0 0 0 0 0 0 -0.0806 0.0451 0.0095 C 0 0 0 0 0 0 -0.0760 1.4514 0.0276 C 0 0 0 0 0 0 1.1589 2.1483 -0.0091 C 0 0 0 0 0 0 2.3675 1.4275 -0.0264 C 0 0 0 0 0 0 1.2037 3.5237 -0.0191 O 0 0 0 0 0 0 -0.0294 4.1494 -0.3553 C 0 0 0 0 0 0 -1.1701 3.4932 0.4382 C 0 0 0 0 0 0 -1.2769 2.1218 0.0719 O 0 0 0 0 0 0 12.1434 -4.0193 0.7895 H 0 0 0 0 0 0 11.6431 -5.7043 0.7794 H 0 0 0 0 0 0 11.4218 -4.7129 -0.6597 H 0 0 0 0 0 0 10.0155 -4.3112 2.0240 H 0 0 0 0 0 0 9.6773 -2.7855 -0.5974 H 0 0 0 0 0 0 10.3682 -2.1599 0.8761 H 0 0 0 0 0 0 7.9952 -1.4418 0.6356 H 0 0 0 0 0 0 8.2316 -2.4005 2.0702 H 0 0 0 0 0 0 7.4786 -4.9369 2.0554 H 0 0 0 0 0 0 6.7615 -5.5972 0.6113 H 0 0 0 0 0 0 8.9076 -5.3744 -0.6132 H 0 0 0 0 0 0 9.1404 -6.2934 0.8504 H 0 0 0 0 0 0 7.6615 -3.5619 -1.6000 H 0 0 0 0 0 0 3.1279 -2.6013 0.8108 H 0 0 0 0 0 0 3.0879 -2.5807 -0.9454 H 0 0 0 0 0 0 1.0829 -1.7501 -0.0267 H 0 0 0 0 0 0 -1.0220 -0.4840 0.0271 H 0 0 0 0 0 0 3.3002 1.9740 -0.0430 H 0 0 0 0 0 0 0.0374 5.2112 -0.1181 H 0 0 0 0 0 0 -0.2061 4.0677 -1.4288 H 0 0 0 0 0 0 -0.9944 3.5776 1.5116 H 0 0 0 0 0 0 -2.1166 3.9902 0.2252 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 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 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 14 1 0 0 0 11 12 2 0 0 0 11 13 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 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 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 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 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03271352 > -3.89955 > 4.87421e-05 > 1 > ZINC03271352-351 $$$$ ZINC03289594 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.3167 7.0844 -5.1725 C 0 0 0 0 0 0 -1.7792 6.5956 -5.1506 C 0 0 0 0 0 0 -2.2364 6.3292 -6.5953 C 0 0 0 0 0 0 -2.6979 7.6656 -4.5265 C 0 0 0 0 0 0 -1.8902 5.3279 -4.4224 N 0 0 0 0 0 0 -1.6145 5.0711 -3.1334 C 0 0 0 0 0 0 -1.1806 5.8995 -2.3364 O 0 0 0 0 0 0 -1.8121 3.6454 -2.7160 C 0 0 0 0 0 0 -2.9089 2.8863 -3.1908 C 0 0 0 0 0 0 -3.0977 1.5573 -2.7582 C 0 0 0 0 0 0 -2.1998 0.9827 -1.8366 C 0 0 0 0 0 0 -1.1192 1.7436 -1.3502 C 0 0 0 0 0 0 -0.9179 3.0638 -1.7919 C 0 0 0 0 0 0 0.0122 1.0282 -0.1594 S 0 0 0 0 0 0 -0.1608 -0.4322 -0.1742 O 0 0 0 0 0 0 1.3398 1.6263 -0.3627 O 0 0 0 0 0 0 -0.5908 1.6043 1.3628 N 0 0 0 0 0 0 -0.3047 2.9887 1.7942 C 0 0 0 0 0 0 -1.5318 3.9061 1.6314 C 0 0 0 0 0 0 -2.7739 3.3076 2.3017 C 0 0 0 0 0 0 -3.0329 1.9014 1.7486 C 0 0 0 0 0 0 -1.8038 0.9961 1.9428 C 0 0 0 0 0 0 0.3533 6.3293 -5.5851 H 0 0 0 0 0 0 -0.2094 7.9839 -5.7796 H 0 0 0 0 0 0 0.0450 7.3317 -4.1737 H 0 0 0 0 0 0 -3.2693 5.9804 -6.6334 H 0 0 0 0 0 0 -2.1798 7.2351 -7.2006 H 0 0 0 0 0 0 -1.6138 5.5774 -7.0826 H 0 0 0 0 0 0 -2.3889 7.9264 -3.5134 H 0 0 0 0 0 0 -2.6825 8.5875 -5.1088 H 0 0 0 0 0 0 -3.7332 7.3271 -4.4765 H 0 0 0 0 0 0 -2.1821 4.5278 -4.9599 H 0 0 0 0 0 0 -3.6217 3.3222 -3.8766 H 0 0 0 0 0 0 -3.9351 0.9806 -3.1246 H 0 0 0 0 0 0 -2.3353 -0.0325 -1.4922 H 0 0 0 0 0 0 -0.0814 3.6296 -1.4050 H 0 0 0 0 0 0 0.0001 2.9645 2.8409 H 0 0 0 0 0 0 0.5465 3.3892 1.2421 H 0 0 0 0 0 0 -1.7359 4.0808 0.5759 H 0 0 0 0 0 0 -1.3154 4.8862 2.0581 H 0 0 0 0 0 0 -3.6399 3.9476 2.1299 H 0 0 0 0 0 0 -2.6257 3.2604 3.3813 H 0 0 0 0 0 0 -3.2881 1.9629 0.6905 H 0 0 0 0 0 0 -3.8974 1.4601 2.2459 H 0 0 0 0 0 0 -1.9796 0.0128 1.5049 H 0 0 0 0 0 0 -1.6304 0.8276 3.0062 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 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 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 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 1 0 0 0 17 18 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 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 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC03289594 > -8.37306 > 6.4783e-05 > 1 > ZINC03289594-352 $$$$ ZINC03322949 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.1501 -1.4938 -4.6920 C 0 0 0 0 0 0 6.6582 -1.1994 -3.2791 C 0 0 0 0 0 0 7.1293 -1.8459 -2.3446 O 0 0 0 0 0 0 5.6257 -0.1367 -3.1103 C 0 0 0 0 0 0 5.1537 0.6319 -4.1989 C 0 0 0 0 0 0 4.1756 1.6262 -4.0030 C 0 0 0 0 0 0 3.6453 1.8745 -2.7135 C 0 0 0 0 0 0 4.1185 1.1075 -1.6236 C 0 0 0 0 0 0 5.1013 0.1158 -1.8244 C 0 0 0 0 0 0 3.5678 1.3453 -0.2210 C 0 0 0 0 0 0 2.1316 1.0821 -0.0208 N 0 0 0 0 0 0 1.3405 0.2603 -0.7275 C 0 0 0 0 0 0 1.6710 -0.5438 -1.6003 O 0 0 0 0 0 0 -0.1094 0.4217 -0.2596 C 0 0 0 0 0 0 -0.9564 1.0317 -1.4131 C 0 0 0 0 0 0 -2.4887 0.8768 -1.3515 C 0 0 0 0 0 0 -3.2369 1.6632 -0.2592 C 0 0 0 0 0 0 -3.0686 1.1964 1.2003 C 0 0 0 0 0 0 -2.9711 -0.3258 1.4177 C 0 0 0 0 0 0 -1.5369 -0.8721 1.5734 C 0 0 0 0 0 0 -0.6537 -0.9289 0.3028 C 0 0 0 0 0 0 0.1350 1.3962 0.7835 N 0 0 0 0 0 0 1.4133 1.7559 0.8878 C 0 0 0 0 0 0 1.8335 2.5771 1.6986 O 0 0 0 0 0 0 2.6816 2.8268 -2.4508 O 0 0 0 0 0 0 2.1000 3.5156 -3.5467 C 0 0 0 0 0 0 7.6413 -0.6171 -5.1127 H 0 0 0 0 0 0 7.8666 -2.3147 -4.6748 H 0 0 0 0 0 0 6.3158 -1.7793 -5.3318 H 0 0 0 0 0 0 5.5290 0.4741 -5.1986 H 0 0 0 0 0 0 3.8468 2.1863 -4.8643 H 0 0 0 0 0 0 5.4503 -0.4674 -0.9835 H 0 0 0 0 0 0 3.7945 2.3833 0.0303 H 0 0 0 0 0 0 4.1196 0.7392 0.4977 H 0 0 0 0 0 0 -0.7065 2.0865 -1.5408 H 0 0 0 0 0 0 -0.6462 0.5632 -2.3498 H 0 0 0 0 0 0 -2.7709 -0.1743 -1.3362 H 0 0 0 0 0 0 -2.8730 1.2339 -2.3080 H 0 0 0 0 0 0 -4.2998 1.6008 -0.4983 H 0 0 0 0 0 0 -2.9904 2.7234 -0.3316 H 0 0 0 0 0 0 -3.9415 1.5580 1.7462 H 0 0 0 0 0 0 -2.2379 1.7057 1.6821 H 0 0 0 0 0 0 -3.5252 -0.8763 0.6572 H 0 0 0 0 0 0 -3.4909 -0.5504 2.3504 H 0 0 0 0 0 0 -1.6298 -1.8966 1.9367 H 0 0 0 0 0 0 -1.0210 -0.3455 2.3769 H 0 0 0 0 0 0 -1.1625 -1.4864 -0.4835 H 0 0 0 0 0 0 0.1926 -1.5689 0.5622 H 0 0 0 0 0 0 -0.5938 1.7762 1.3635 H 0 0 0 0 0 0 2.8373 4.1253 -4.0703 H 0 0 0 0 0 0 1.6341 2.8240 -4.2501 H 0 0 0 0 0 0 1.3220 4.1838 -3.1778 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 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 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 35 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 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 20 46 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 23 24 2 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 M END > ZINC03322949 > 24.9468 > 0.000114862 > 1 > ZINC03322949-353 $$$$ ZINC03334219 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.1519 1.4367 -0.3847 C 0 0 0 0 0 0 1.2832 2.0072 -0.4660 C 0 0 0 0 0 0 2.0585 1.8240 0.8555 C 0 0 0 0 0 0 1.8309 0.4686 1.4366 C 0 0 0 0 0 0 0.8202 -0.3782 1.0617 C 0 0 0 0 0 0 0.8101 -1.5945 1.7489 N 0 0 0 0 0 0 1.8081 -1.6653 2.6333 C 0 0 0 0 0 0 2.8384 -0.2297 2.6753 S 0 0 0 0 0 0 1.9257 -2.8386 3.4054 N 0 0 0 0 0 0 2.8410 -3.1223 4.3413 C 0 0 0 0 0 0 3.7514 -2.3641 4.6759 O 0 0 0 0 0 0 2.6975 -4.4949 5.0068 C 0 0 0 0 0 0 3.7458 -4.7038 6.0099 N 0 0 0 0 0 0 3.5951 -4.4449 7.3091 C 0 0 0 0 0 0 2.5830 -3.9803 7.8339 O 0 0 0 0 0 0 4.8368 -4.8355 8.1132 C 0 0 2 0 0 0 4.5262 -5.5991 8.8268 H 0 0 0 0 0 0 5.4217 -3.6217 8.8841 C 0 0 0 0 0 0 6.3228 -2.7591 8.0240 C 0 0 0 0 0 0 7.1135 -3.2962 7.0855 C 0 0 0 0 0 0 7.1433 -4.7911 6.8405 C 0 0 0 0 0 0 5.7539 -5.4585 7.0246 C 0 0 2 0 0 0 5.8885 -6.5245 7.2097 H 0 0 0 0 0 0 4.8972 -5.3293 5.7635 C 0 0 0 0 0 0 5.2443 -5.7878 4.6749 O 0 0 0 0 0 0 -0.1809 -0.0622 -0.0084 C 0 0 0 0 0 0 -0.6877 1.5986 -1.3203 H 0 0 0 0 0 0 -0.6945 1.9966 0.3782 H 0 0 0 0 0 0 1.8154 1.4854 -1.2628 H 0 0 0 0 0 0 1.2672 3.0604 -0.7487 H 0 0 0 0 0 0 1.7312 2.5737 1.5766 H 0 0 0 0 0 0 3.1237 1.9937 0.6945 H 0 0 0 0 0 0 1.2276 -3.5372 3.2164 H 0 0 0 0 0 0 1.7096 -4.5682 5.4646 H 0 0 0 0 0 0 2.7415 -5.2701 4.2399 H 0 0 0 0 0 0 4.6192 -2.9991 9.2843 H 0 0 0 0 0 0 5.9973 -3.9631 9.7447 H 0 0 0 0 0 0 6.3431 -1.6959 8.2206 H 0 0 0 0 0 0 7.7854 -2.6756 6.5085 H 0 0 0 0 0 0 7.5257 -4.9734 5.8344 H 0 0 0 0 0 0 7.8681 -5.2338 7.5241 H 0 0 0 0 0 0 -1.1851 -0.3494 0.3048 H 0 0 0 0 0 0 0.0446 -0.6580 -0.8932 H 0 0 0 0 0 0 1 26 1 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 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 26 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 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 24 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 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 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 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03334219 > 16_R_14_22_18_17 > 22_S_24_16_21_23 > -29.6678 > 0.000111359 > 1 > 16_R_14_22_18_17 > 22_S_24_16_21_23 > 16_R_14_22_18_17 > 22_S_24_16_21_23 > ZINC03334219-354 $$$$ ZINC03339746 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -5.7847 -4.9693 -2.0572 C 0 0 0 0 0 0 -4.6814 -5.5683 -2.9330 C 0 0 0 0 0 0 -3.6171 -5.9988 -2.1021 O 0 0 0 0 0 0 -2.4800 -6.4645 -2.6568 C 0 0 0 0 0 0 -2.3378 -6.5703 -3.8761 O 0 0 0 0 0 0 -1.4255 -6.7868 -1.6396 C 0 0 0 0 0 0 -0.3096 -7.5095 -1.9206 C 0 0 0 0 0 0 0.6579 -7.7316 -0.9002 N 0 0 0 0 0 0 0.3826 -7.5800 0.4283 C 0 0 0 0 0 0 1.1541 -7.9694 1.3072 O 0 0 0 0 0 0 -0.7988 -6.9923 0.7393 N 0 0 0 0 0 0 -1.6301 -6.2538 -0.2222 C 0 0 1 0 0 0 -2.6597 -6.4722 0.0644 H 0 0 0 0 0 0 -1.3973 -4.7458 -0.1352 C 0 0 0 0 0 0 -2.4788 -3.8869 0.1491 C 0 0 0 0 0 0 -2.2822 -2.4948 0.2265 C 0 0 0 0 0 0 -1.0008 -1.9356 0.0226 C 0 0 0 0 0 0 0.0826 -2.8009 -0.2620 C 0 0 0 0 0 0 -0.1145 -4.1932 -0.3407 C 0 0 0 0 0 0 -0.8280 -0.4564 0.1123 C 0 0 0 0 0 0 -1.7519 0.3234 0.3515 O 0 0 0 0 0 0 0.4407 -0.0595 -0.0956 O 0 0 0 0 0 0 0.7524 1.3211 -0.0383 C 0 0 0 0 0 0 -1.2068 -6.8751 2.1442 C 0 0 0 0 0 0 2.0173 -8.1697 -1.2679 C 0 0 0 0 0 0 -0.0199 -8.1777 -3.2725 C 0 0 0 0 0 0 -6.6222 -4.6312 -2.6673 H 0 0 0 0 0 0 -6.1632 -5.7032 -1.3456 H 0 0 0 0 0 0 -5.4144 -4.1122 -1.4942 H 0 0 0 0 0 0 -4.3221 -4.8220 -3.6435 H 0 0 0 0 0 0 -5.0664 -6.4119 -3.5076 H 0 0 0 0 0 0 -3.4686 -4.2909 0.3066 H 0 0 0 0 0 0 -3.1244 -1.8528 0.4451 H 0 0 0 0 0 0 1.0761 -2.4081 -0.4239 H 0 0 0 0 0 0 0.7293 -4.8295 -0.5638 H 0 0 0 0 0 0 1.8152 1.4706 -0.2275 H 0 0 0 0 0 0 0.1902 1.8777 -0.7894 H 0 0 0 0 0 0 0.5197 1.7312 0.9453 H 0 0 0 0 0 0 -1.2450 -7.8585 2.6153 H 0 0 0 0 0 0 -0.4866 -6.2676 2.6946 H 0 0 0 0 0 0 -2.1859 -6.4106 2.2623 H 0 0 0 0 0 0 2.7703 -7.8586 -0.5407 H 0 0 0 0 0 0 2.0624 -9.2571 -1.3361 H 0 0 0 0 0 0 2.3415 -7.7404 -2.2161 H 0 0 0 0 0 0 0.7162 -8.9784 -3.2366 H 0 0 0 0 0 0 -0.9204 -8.6503 -3.6648 H 0 0 0 0 0 0 0.3143 -7.4348 -3.9975 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 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 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 47 1 0 0 0 M END > ZINC03339746 > 12_S_11_6_14_13 > 45.7981 > 9.08409e-05 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC03339746-355 $$$$ ZINC03339945 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.7058 -1.2677 7.0625 C 0 0 0 0 0 0 1.3516 0.0319 6.5706 C 0 0 0 0 0 0 0.8329 0.4416 5.2060 C 0 0 0 0 0 0 -0.2962 1.2770 5.0988 C 0 0 0 0 0 0 -0.7797 1.6534 3.8308 C 0 0 0 0 0 0 -0.1446 1.2010 2.6512 C 0 0 0 0 0 0 0.9882 0.3588 2.7687 C 0 0 0 0 0 0 1.4717 -0.0175 4.0373 C 0 0 0 0 0 0 -0.6910 1.6235 1.3277 C 0 0 0 0 0 0 -1.6848 2.3463 1.2163 O 0 0 0 0 0 0 0.0310 1.1233 0.0652 C 0 0 0 0 0 0 -0.6112 1.6390 -1.1481 N 0 0 0 0 0 0 -1.6407 1.0522 -1.7602 C 0 0 0 0 0 0 -2.1327 -0.0408 -1.4789 O 0 0 0 0 0 0 -2.1431 1.9609 -2.8872 C 0 0 0 0 0 0 -1.9489 1.2522 -4.2580 C 0 0 0 0 0 0 -2.7743 1.7544 -5.4593 C 0 0 0 0 0 0 -2.4270 3.1434 -6.0261 C 0 0 0 0 0 0 -2.7938 4.3747 -5.1745 C 0 0 0 0 0 0 -4.1173 4.2855 -4.3909 C 0 0 0 0 0 0 -3.9714 3.8913 -2.9068 C 0 0 0 0 0 0 -3.6056 2.4201 -2.5924 C 0 0 0 0 0 0 -1.1796 3.0326 -2.7057 N 0 0 0 0 0 0 -0.3401 2.8299 -1.6908 C 0 0 0 0 0 0 0.5353 3.6127 -1.3339 O 0 0 0 0 0 0 -0.3763 -1.1617 7.1441 H 0 0 0 0 0 0 0.9093 -2.0912 6.3774 H 0 0 0 0 0 0 1.0890 -1.5471 8.0440 H 0 0 0 0 0 0 2.4351 -0.0845 6.5242 H 0 0 0 0 0 0 1.1618 0.8351 7.2839 H 0 0 0 0 0 0 -0.7981 1.6313 5.9877 H 0 0 0 0 0 0 -1.6477 2.2954 3.7675 H 0 0 0 0 0 0 1.5053 -0.0146 1.8980 H 0 0 0 0 0 0 2.3351 -0.6632 4.1104 H 0 0 0 0 0 0 0.0255 0.0326 0.0559 H 0 0 0 0 0 0 1.0738 1.4419 0.0967 H 0 0 0 0 0 0 -0.8917 1.2457 -4.5281 H 0 0 0 0 0 0 -2.2084 0.1980 -4.1384 H 0 0 0 0 0 0 -3.8408 1.6727 -5.2577 H 0 0 0 0 0 0 -2.6086 1.0405 -6.2674 H 0 0 0 0 0 0 -2.9561 3.2375 -6.9758 H 0 0 0 0 0 0 -1.3681 3.1838 -6.2848 H 0 0 0 0 0 0 -2.8672 5.2191 -5.8618 H 0 0 0 0 0 0 -1.9764 4.6536 -4.5145 H 0 0 0 0 0 0 -4.8433 3.6517 -4.9003 H 0 0 0 0 0 0 -4.5659 5.2801 -4.4043 H 0 0 0 0 0 0 -4.9367 4.0817 -2.4355 H 0 0 0 0 0 0 -3.2860 4.5735 -2.4029 H 0 0 0 0 0 0 -4.3173 1.7456 -3.0684 H 0 0 0 0 0 0 -3.8064 2.2924 -1.5258 H 0 0 0 0 0 0 -1.1835 3.8741 -3.2572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 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 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 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 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 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 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 49 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 M END > ZINC03339945 > 4.65161 > 6.71748e-05 > 1 > ZINC03339945-356 $$$$ ZINC03346232 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.1053 4.6757 -1.0355 C 0 0 0 0 0 0 -2.9825 3.5766 0.0384 C 0 0 0 0 0 0 -4.0830 2.5284 -0.2352 C 0 0 0 0 0 0 -3.2519 4.1865 1.4283 C 0 0 0 0 0 0 -1.5636 2.9799 0.0044 C 0 0 0 0 0 0 -1.3225 1.6101 -0.2532 C 0 0 0 0 0 0 -0.0111 1.1005 -0.2763 C 0 0 0 0 0 0 1.0972 1.9484 -0.0420 C 0 0 0 0 0 0 0.8697 3.3170 0.2162 C 0 0 0 0 0 0 -0.4522 3.8216 0.2377 C 0 0 0 0 0 0 2.0339 4.0994 0.4408 N 0 0 0 0 0 0 2.1762 5.4063 0.7089 C 0 0 0 0 0 0 1.2493 6.2100 0.8134 O 0 0 0 0 0 0 3.6219 5.8794 0.8888 C 0 0 0 0 0 0 3.6743 7.3157 1.1777 N 0 0 0 0 0 0 3.8592 8.2565 0.2488 C 0 0 0 0 0 0 3.9783 8.0675 -0.9602 O 0 0 0 0 0 0 3.9469 9.6399 0.8742 C 0 0 0 0 0 0 3.8576 9.3410 2.3747 C 0 0 0 0 0 0 3.7306 7.8260 2.4100 C 0 0 0 0 0 0 3.7153 7.1869 3.4604 O 0 0 0 0 0 0 2.4111 1.5200 -0.0488 O 0 0 0 0 0 0 2.6672 0.1469 -0.3062 C 0 0 0 0 0 0 -2.8983 4.2784 -2.0298 H 0 0 0 0 0 0 -4.1075 5.1046 -1.0553 H 0 0 0 0 0 0 -2.4110 5.4986 -0.8642 H 0 0 0 0 0 0 -4.0747 1.7315 0.5093 H 0 0 0 0 0 0 -5.0752 2.9801 -0.2046 H 0 0 0 0 0 0 -3.9717 2.0750 -1.2208 H 0 0 0 0 0 0 -2.5615 4.9967 1.6637 H 0 0 0 0 0 0 -4.2594 4.5982 1.4954 H 0 0 0 0 0 0 -3.1508 3.4360 2.2131 H 0 0 0 0 0 0 -2.1306 0.9202 -0.4383 H 0 0 0 0 0 0 0.1149 0.0484 -0.4777 H 0 0 0 0 0 0 -0.6363 4.8647 0.4338 H 0 0 0 0 0 0 2.8844 3.5599 0.3843 H 0 0 0 0 0 0 4.0851 5.3093 1.6959 H 0 0 0 0 0 0 4.1866 5.6501 -0.0164 H 0 0 0 0 0 0 3.1193 10.2594 0.5285 H 0 0 0 0 0 0 4.8881 10.1181 0.6035 H 0 0 0 0 0 0 2.9822 9.8001 2.8341 H 0 0 0 0 0 0 4.7507 9.6581 2.9130 H 0 0 0 0 0 0 3.7422 -0.0304 -0.2774 H 0 0 0 0 0 0 2.2080 -0.4928 0.4488 H 0 0 0 0 0 0 2.3118 -0.1466 -1.2949 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 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 22 1 0 0 0 9 10 1 0 0 0 9 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 20 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 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 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC03346232 > -51.988 > 8.36418e-05 > 1 > ZINC03346232-357 $$$$ ZINC03360613 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3347 5.3168 0.1664 C 0 0 0 0 0 0 -2.2382 4.2056 1.2304 C 0 0 0 0 0 0 -3.5110 3.3383 1.1193 C 0 0 0 0 0 0 -2.2253 4.8409 2.6347 C 0 0 0 0 0 0 -0.9430 3.4007 1.0182 C 0 0 0 0 0 0 -0.9498 2.0075 0.7600 C 0 0 0 0 0 0 0.2555 1.3031 0.5720 C 0 0 0 0 0 0 1.4932 1.9733 0.6335 C 0 0 0 0 0 0 1.5115 3.3578 0.8985 C 0 0 0 0 0 0 0.3064 4.0615 1.0863 C 0 0 0 0 0 0 2.7345 1.2304 0.4284 C 0 0 0 0 0 0 2.9821 0.0773 1.0604 N 0 0 0 0 0 0 4.2289 -0.3260 0.6453 N 0 0 0 0 0 0 4.6342 0.6074 -0.2161 C 0 0 0 0 0 0 3.7392 1.5968 -0.3996 N 0 0 0 0 0 0 3.8392 2.7511 -1.2791 C 0 0 0 0 0 0 6.1907 0.5855 -1.0456 S 0 0 0 0 0 0 6.6624 -1.1409 -0.7275 C 0 0 0 0 0 0 7.9774 -1.5100 -1.4262 C 0 0 1 0 0 0 8.7605 -0.8004 -1.1565 H 0 0 0 0 0 0 8.4485 -2.9412 -1.1343 C 0 0 0 0 0 0 8.6377 -3.4655 -2.4594 N 0 0 0 0 0 0 8.2323 -2.6125 -3.4493 C 0 0 0 0 0 0 8.2327 -2.8181 -4.6559 O 0 0 0 0 0 0 7.8248 -1.4972 -2.8411 O 0 0 0 0 0 0 -2.3260 4.8975 -0.8404 H 0 0 0 0 0 0 -3.2546 5.8925 0.2733 H 0 0 0 0 0 0 -1.5075 6.0234 0.2319 H 0 0 0 0 0 0 -3.5259 2.5461 1.8688 H 0 0 0 0 0 0 -4.4112 3.9347 1.2716 H 0 0 0 0 0 0 -3.5996 2.8764 0.1352 H 0 0 0 0 0 0 -1.3945 5.5340 2.7660 H 0 0 0 0 0 0 -3.1411 5.4004 2.8281 H 0 0 0 0 0 0 -2.1378 4.0779 3.4092 H 0 0 0 0 0 0 -1.8696 1.4469 0.7024 H 0 0 0 0 0 0 0.2322 0.2395 0.3803 H 0 0 0 0 0 0 2.4522 3.8839 0.9666 H 0 0 0 0 0 0 0.3507 5.1211 1.2889 H 0 0 0 0 0 0 4.3726 3.5541 -0.7706 H 0 0 0 0 0 0 4.3782 2.4860 -2.1891 H 0 0 0 0 0 0 2.8467 3.0988 -1.5657 H 0 0 0 0 0 0 6.7654 -1.2795 0.3493 H 0 0 0 0 0 0 5.8608 -1.8001 -1.0638 H 0 0 0 0 0 0 9.3787 -2.9562 -0.5658 H 0 0 0 0 0 0 7.6979 -3.5306 -0.6059 H 0 0 0 0 0 0 8.9726 -4.3865 -2.6968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 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 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 39 1 0 0 0 16 40 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 18 43 1 0 0 0 19 20 1 0 0 0 19 25 1 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 24 2 0 0 0 23 25 1 0 0 0 M END > ZINC03360613 > 19_R_25_18_21_20 > -12.8524 > 8.19795e-05 > 1 > 19_R_25_18_21_20 > 19_R_25_18_21_20 > ZINC03360613-358 $$$$ ZINC03360615 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.0217 -0.6655 0.3880 C 0 0 0 0 0 0 2.0833 0.5807 1.2932 C 0 0 0 0 0 0 3.4511 1.2597 1.0637 C 0 0 0 0 0 0 2.0185 0.1446 2.7701 C 0 0 0 0 0 0 0.8936 1.5057 0.9776 C 0 0 0 0 0 0 -0.4262 1.0209 1.1364 C 0 0 0 0 0 0 -1.5387 1.8384 0.8591 C 0 0 0 0 0 0 -1.3547 3.1624 0.4113 C 0 0 0 0 0 0 -0.0451 3.6589 0.2579 C 0 0 0 0 0 0 1.0673 2.8406 0.5355 C 0 0 0 0 0 0 -2.4987 4.0205 0.1122 C 0 0 0 0 0 0 -2.5904 5.2688 0.5853 N 0 0 0 0 0 0 -3.7864 5.7654 0.1241 N 0 0 0 0 0 0 -4.3218 4.7825 -0.6003 C 0 0 0 0 0 0 -3.5563 3.6761 -0.6574 N 0 0 0 0 0 0 -3.8146 2.4372 -1.3745 C 0 0 0 0 0 0 -5.8762 4.8909 -1.4269 S 0 0 0 0 0 0 -6.5497 6.3522 -0.5813 C 0 0 0 0 0 0 -7.9878 6.6531 -1.0230 C 0 0 2 0 0 0 -8.0408 6.7313 -2.1095 H 0 0 0 0 0 0 -8.5771 7.9162 -0.3803 C 0 0 0 0 0 0 -9.8026 7.4171 0.1816 N 0 0 0 0 0 0 -9.9437 6.0607 0.0714 C 0 0 0 0 0 0 -10.8577 5.3697 0.5016 O 0 0 0 0 0 0 -8.8766 5.6251 -0.6004 O 0 0 0 0 0 0 2.0457 -0.3862 -0.6660 H 0 0 0 0 0 0 2.8653 -1.3322 0.5695 H 0 0 0 0 0 0 1.1150 -1.2482 0.5498 H 0 0 0 0 0 0 3.5779 2.1363 1.7003 H 0 0 0 0 0 0 4.2734 0.5810 1.2927 H 0 0 0 0 0 0 3.5774 1.5720 0.0264 H 0 0 0 0 0 0 1.1112 -0.4156 2.9952 H 0 0 0 0 0 0 2.8617 -0.4942 3.0351 H 0 0 0 0 0 0 2.0405 1.0087 3.4353 H 0 0 0 0 0 0 -0.5973 0.0114 1.4794 H 0 0 0 0 0 0 -2.5357 1.4476 0.9997 H 0 0 0 0 0 0 0.1055 4.6766 -0.0736 H 0 0 0 0 0 0 2.0481 3.2695 0.4019 H 0 0 0 0 0 0 -4.4341 1.7822 -0.7619 H 0 0 0 0 0 0 -4.3337 2.6443 -2.3105 H 0 0 0 0 0 0 -2.8784 1.9325 -1.6132 H 0 0 0 0 0 0 -6.5144 6.1911 0.4972 H 0 0 0 0 0 0 -5.9092 7.2067 -0.8023 H 0 0 0 0 0 0 -7.9433 8.3196 0.4106 H 0 0 0 0 0 0 -8.7683 8.6969 -1.1170 H 0 0 0 0 0 0 -10.4978 7.9554 0.6752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 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 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 39 1 0 0 0 16 40 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 18 43 1 0 0 0 19 20 1 0 0 0 19 25 1 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 24 2 0 0 0 23 25 1 0 0 0 M END > ZINC03360615 > 19_S_25_18_21_20 > -12.8805 > 9.74579e-05 > 1 > 19_S_25_18_21_20 > 19_S_25_18_21_20 > ZINC03360615-359 $$$$ ZINC03370063 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.2899 -0.5576 -4.2117 C 0 0 0 0 0 0 3.3154 -1.6786 -4.4943 C 0 0 1 0 0 0 2.7627 -2.6206 -4.4909 H 0 0 0 0 0 0 3.9095 -1.4980 -5.9093 C 0 0 0 0 0 0 4.9014 -2.6155 -6.2685 C 0 0 0 0 0 0 6.0261 -2.7198 -5.2290 C 0 0 0 0 0 0 5.4478 -2.9241 -3.8193 C 0 0 0 0 0 0 4.4519 -1.8053 -3.4319 C 0 0 2 0 0 0 3.9316 -2.0135 -2.0115 C 0 0 0 0 0 0 3.2610 -2.9843 -1.6574 O 0 0 0 0 0 0 4.3143 -0.9778 -1.2582 N 0 0 0 0 0 0 5.0026 -0.0827 -1.9836 C 0 0 0 0 0 0 5.4437 0.9947 -1.5923 O 0 0 0 0 0 0 5.1364 -0.5429 -3.2291 N 0 0 0 0 0 0 3.8042 -0.7196 0.0884 C 0 0 0 0 0 0 2.4604 -0.0101 0.0635 C 0 0 0 0 0 0 1.2661 -0.7560 0.0158 C 0 0 0 0 0 0 0.0227 -0.0973 -0.0426 C 0 0 0 0 0 0 -0.0453 1.3146 -0.0567 C 0 0 0 0 0 0 1.1602 2.0563 -0.0126 C 0 0 0 0 0 0 2.4038 1.3975 0.0448 C 0 0 0 0 0 0 -1.3792 1.9795 -0.1207 C 0 0 0 0 0 0 -2.4459 1.3642 -0.1700 O 0 0 0 0 0 0 -1.2998 3.3230 -0.1207 O 0 0 0 0 0 0 -2.4916 4.0866 -0.1759 C 0 0 0 0 0 0 2.7542 0.4289 -4.2068 H 0 0 0 0 0 0 1.5093 -0.5448 -4.9728 H 0 0 0 0 0 0 1.7890 -0.6928 -3.2521 H 0 0 0 0 0 0 3.1073 -1.4816 -6.6485 H 0 0 0 0 0 0 4.4085 -0.5310 -5.9841 H 0 0 0 0 0 0 4.3721 -3.5675 -6.3332 H 0 0 0 0 0 0 5.3245 -2.4332 -7.2573 H 0 0 0 0 0 0 6.6879 -3.5492 -5.4817 H 0 0 0 0 0 0 6.6409 -1.8193 -5.2551 H 0 0 0 0 0 0 6.2597 -2.9871 -3.0927 H 0 0 0 0 0 0 4.9389 -3.8894 -3.7805 H 0 0 0 0 0 0 5.5902 -0.0282 -3.9650 H 0 0 0 0 0 0 4.5214 -0.1202 0.6520 H 0 0 0 0 0 0 3.7086 -1.6583 0.6371 H 0 0 0 0 0 0 1.3000 -1.8369 0.0145 H 0 0 0 0 0 0 -0.8844 -0.6847 -0.0795 H 0 0 0 0 0 0 1.1467 3.1366 -0.0258 H 0 0 0 0 0 0 3.3165 1.9772 0.0662 H 0 0 0 0 0 0 -2.2528 5.1498 -0.1675 H 0 0 0 0 0 0 -3.0503 3.8692 -1.0872 H 0 0 0 0 0 0 -3.1296 3.8730 0.6828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03370063 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 7.98762 > 4.80592e-05 > 1 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > ZINC03370063-360 $$$$ ZINC03370066 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.9169 6.5511 2.7653 C 0 0 0 0 0 0 -6.7489 6.3333 3.7502 C 0 0 2 0 0 0 -7.2090 6.0327 4.6930 H 0 0 0 0 0 0 -6.0103 7.6585 4.0327 C 0 0 0 0 0 0 -4.9239 7.4799 5.1052 C 0 0 0 0 0 0 -3.9230 6.3832 4.7137 C 0 0 0 0 0 0 -4.6375 5.0526 4.4134 C 0 0 0 0 0 0 -5.7597 5.1919 3.3520 C 0 0 2 0 0 0 -5.1963 5.2877 1.9270 C 0 0 0 0 0 0 -4.4843 6.2045 1.5135 O 0 0 0 0 0 0 -5.6014 4.2209 1.2311 N 0 0 0 0 0 0 -6.3283 3.3941 1.9953 C 0 0 0 0 0 0 -6.8073 2.3145 1.6595 O 0 0 0 0 0 0 -6.4608 3.9305 3.2098 N 0 0 0 0 0 0 -5.1122 3.8818 -0.1057 C 0 0 0 0 0 0 -3.7729 3.1653 -0.0665 C 0 0 0 0 0 0 -3.7251 1.7624 0.0544 C 0 0 0 0 0 0 -2.4839 1.0998 0.1147 C 0 0 0 0 0 0 -1.2738 1.8286 0.0591 C 0 0 0 0 0 0 -1.3314 3.2388 -0.0564 C 0 0 0 0 0 0 -2.5728 3.9016 -0.1168 C 0 0 0 0 0 0 0.0232 1.0947 0.1263 C 0 0 0 0 0 0 0.1086 -0.1300 0.2361 O 0 0 0 0 0 0 1.0939 1.9071 0.0561 O 0 0 0 0 0 0 2.3932 1.3454 0.1057 C 0 0 0 0 0 0 -8.4925 5.6385 2.6091 H 0 0 0 0 0 0 -8.6094 7.3026 3.1459 H 0 0 0 0 0 0 -7.5679 6.8984 1.7923 H 0 0 0 0 0 0 -5.5621 8.0468 3.1169 H 0 0 0 0 0 0 -6.7196 8.4173 4.3655 H 0 0 0 0 0 0 -4.3974 8.4228 5.2590 H 0 0 0 0 0 0 -5.3882 7.2294 6.0601 H 0 0 0 0 0 0 -3.3486 6.7060 3.8443 H 0 0 0 0 0 0 -3.1977 6.2406 5.5156 H 0 0 0 0 0 0 -5.0595 4.6634 5.3407 H 0 0 0 0 0 0 -3.8974 4.3178 4.0902 H 0 0 0 0 0 0 -6.9688 3.4816 3.9537 H 0 0 0 0 0 0 -5.0208 4.7882 -0.7068 H 0 0 0 0 0 0 -5.8411 3.2575 -0.6257 H 0 0 0 0 0 0 -4.6411 1.1899 0.1066 H 0 0 0 0 0 0 -2.4644 0.0225 0.2064 H 0 0 0 0 0 0 -0.4272 3.8289 -0.0971 H 0 0 0 0 0 0 -2.6012 4.9799 -0.1941 H 0 0 0 0 0 0 2.5489 0.6533 -0.7230 H 0 0 0 0 0 0 3.1422 2.1341 0.0368 H 0 0 0 0 0 0 2.5485 0.8078 1.0420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03370066 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 7.01467 > 6.82176e-05 > 1 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > ZINC03370066-361 $$$$ ZINC03370068 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.7095 6.5935 -4.0956 C 0 0 0 0 0 0 0.2640 8.0495 -4.3541 C 0 0 1 0 0 0 0.7476 8.3466 -5.2861 H 0 0 0 0 0 0 -1.2556 8.1224 -4.6126 C 0 0 0 0 0 0 -1.6964 9.5467 -4.9857 C 0 0 0 0 0 0 -1.2893 10.5613 -3.9073 C 0 0 0 0 0 0 0.2232 10.5019 -3.6239 C 0 0 0 0 0 0 0.7173 9.0764 -3.2668 C 0 0 1 0 0 0 0.3641 8.6806 -1.8265 C 0 0 0 0 0 0 -0.7828 8.5429 -1.3975 O 0 0 0 0 0 0 1.4962 8.5048 -1.1379 N 0 0 0 0 0 0 2.5691 8.7047 -1.9158 C 0 0 0 0 0 0 3.7460 8.5702 -1.5923 O 0 0 0 0 0 0 2.1610 9.0724 -3.1316 N 0 0 0 0 0 0 1.5540 7.8942 0.1907 C 0 0 0 0 0 0 1.4629 6.3784 0.1263 C 0 0 0 0 0 0 2.6288 5.6079 -0.0527 C 0 0 0 0 0 0 2.5419 4.2055 -0.1483 C 0 0 0 0 0 0 1.2899 3.5536 -0.0703 C 0 0 0 0 0 0 0.1229 4.3361 0.1054 C 0 0 0 0 0 0 0.2099 5.7386 0.2013 C 0 0 0 0 0 0 1.2341 2.0668 -0.1782 C 0 0 0 0 0 0 2.2287 1.3574 -0.3414 O 0 0 0 0 0 0 -0.0155 1.5769 -0.0808 O 0 0 0 0 0 0 -0.2188 0.1776 -0.1638 C 0 0 0 0 0 0 0.2518 6.1804 -3.1954 H 0 0 0 0 0 0 0.4254 5.9469 -4.9261 H 0 0 0 0 0 0 1.7909 6.5113 -3.9846 H 0 0 0 0 0 0 -1.8070 7.7850 -3.7337 H 0 0 0 0 0 0 -1.5294 7.4405 -5.4186 H 0 0 0 0 0 0 -2.7775 9.5734 -5.1289 H 0 0 0 0 0 0 -1.2539 9.8293 -5.9419 H 0 0 0 0 0 0 -1.8514 10.3670 -2.9928 H 0 0 0 0 0 0 -1.5675 11.5676 -4.2225 H 0 0 0 0 0 0 0.4619 11.2005 -2.8199 H 0 0 0 0 0 0 0.7593 10.8629 -4.5024 H 0 0 0 0 0 0 2.7976 9.2434 -3.8923 H 0 0 0 0 0 0 0.7435 8.2814 0.8106 H 0 0 0 0 0 0 2.4766 8.1804 0.6990 H 0 0 0 0 0 0 3.5936 6.0909 -0.1247 H 0 0 0 0 0 0 3.4461 3.6287 -0.2856 H 0 0 0 0 0 0 -0.8514 3.8728 0.1645 H 0 0 0 0 0 0 -0.6914 6.3239 0.3215 H 0 0 0 0 0 0 0.1270 -0.2088 -1.1235 H 0 0 0 0 0 0 0.3164 -0.3404 0.6331 H 0 0 0 0 0 0 -1.2800 -0.0505 -0.0664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03370068 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 6.51129 > 8.68609e-05 > 1 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > ZINC03370068-362 $$$$ ZINC03370070 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.9314 3.4474 2.8100 C 0 0 0 0 0 0 -4.1930 2.4901 3.7709 C 0 0 2 0 0 0 -4.7381 1.5437 3.7572 H 0 0 0 0 0 0 -4.2646 3.0425 5.2125 C 0 0 0 0 0 0 -3.5889 2.1067 6.2269 C 0 0 0 0 0 0 -2.1314 1.8218 5.8389 C 0 0 0 0 0 0 -2.0499 1.2488 4.4148 C 0 0 0 0 0 0 -2.7165 2.1792 3.3731 C 0 0 1 0 0 0 -2.5671 1.5985 1.9683 C 0 0 0 0 0 0 -3.0457 0.5208 1.6120 O 0 0 0 0 0 0 -1.8387 2.4423 1.2307 N 0 0 0 0 0 0 -1.4383 3.4967 1.9579 C 0 0 0 0 0 0 -0.7259 4.4220 1.5776 O 0 0 0 0 0 0 -1.9430 3.3922 3.1890 N 0 0 0 0 0 0 -1.3410 2.1348 -0.1103 C 0 0 0 0 0 0 -0.0281 1.3708 -0.0784 C 0 0 0 0 0 0 1.1968 2.0668 -0.0871 C 0 0 0 0 0 0 2.4141 1.3600 -0.0342 C 0 0 0 0 0 0 2.4222 -0.0545 0.0326 C 0 0 0 0 0 0 1.1875 -0.7429 0.0471 C 0 0 0 0 0 0 -0.0296 -0.0362 -0.0062 C 0 0 0 0 0 0 3.6925 -0.8346 0.0908 C 0 0 0 0 0 0 3.7347 -2.0645 0.1588 O 0 0 0 0 0 0 4.7910 -0.0576 0.0626 O 0 0 0 0 0 0 6.0697 -0.6650 0.1092 C 0 0 0 0 0 0 -4.9757 3.0518 1.7950 H 0 0 0 0 0 0 -5.9618 3.6009 3.1322 H 0 0 0 0 0 0 -4.4558 4.4276 2.7668 H 0 0 0 0 0 0 -5.3060 3.1896 5.5020 H 0 0 0 0 0 0 -3.7965 4.0266 5.2588 H 0 0 0 0 0 0 -4.1431 1.1685 6.2851 H 0 0 0 0 0 0 -3.6288 2.5477 7.2238 H 0 0 0 0 0 0 -1.6904 1.1185 6.5464 H 0 0 0 0 0 0 -1.5417 2.7365 5.9094 H 0 0 0 0 0 0 -2.5414 0.2741 4.3952 H 0 0 0 0 0 0 -1.0074 1.0593 4.1516 H 0 0 0 0 0 0 -1.7775 4.0667 3.9171 H 0 0 0 0 0 0 -1.2101 3.0575 -0.6785 H 0 0 0 0 0 0 -2.0837 1.5541 -0.6606 H 0 0 0 0 0 0 1.2064 3.1474 -0.1278 H 0 0 0 0 0 0 3.3383 1.9195 -0.0428 H 0 0 0 0 0 0 1.1689 -1.8226 0.1015 H 0 0 0 0 0 0 -0.9652 -0.5783 0.0143 H 0 0 0 0 0 0 6.1934 -1.2395 1.0282 H 0 0 0 0 0 0 6.2134 -1.3332 -0.7409 H 0 0 0 0 0 0 6.8459 0.0993 0.0775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03370070 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 8.5035 > 5.93697e-05 > 1 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > ZINC03370070-363 $$$$ ZINC03392846 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.7088 2.6469 -1.0237 C 0 0 0 0 0 0 1.2141 1.4930 -0.1246 C 0 0 1 0 0 0 1.2459 0.5837 -0.7288 H 0 0 0 0 0 0 2.1915 1.2962 1.0562 C 0 0 0 0 0 0 1.7782 0.1264 1.9631 C 0 0 0 0 0 0 0.3450 0.3026 2.4837 C 0 0 0 0 0 0 -0.6401 0.4746 1.3163 C 0 0 0 0 0 0 -0.2493 1.6535 0.3928 C 0 0 2 0 0 0 -1.2828 1.8172 -0.7192 C 0 0 0 0 0 0 -1.4530 0.9849 -1.6112 O 0 0 0 0 0 0 -1.9045 2.9950 -0.5599 N 0 0 0 0 0 0 -1.4018 3.6588 0.4938 C 0 0 0 0 0 0 -1.7433 4.7682 0.8950 O 0 0 0 0 0 0 -0.4440 2.9236 1.0608 N 0 0 0 0 0 0 -3.0697 3.4854 -1.3147 C 0 0 0 0 0 0 -4.0565 2.4195 -1.7828 C 0 0 0 0 0 0 -4.2486 2.2058 -3.1643 C 0 0 0 0 0 0 -5.1510 1.2192 -3.6242 C 0 0 0 0 0 0 -5.8663 0.4587 -2.6745 C 0 0 0 0 0 0 -5.6775 0.6672 -1.2952 C 0 0 0 0 0 0 -4.7667 1.6481 -0.8334 C 0 0 0 0 0 0 -4.5213 1.8989 0.5012 O 0 0 0 0 0 0 -5.1798 1.0967 1.4693 C 0 0 0 0 0 0 -5.3677 0.9610 -5.0766 C 0 0 0 0 0 0 -6.1840 0.1476 -5.5073 O 0 0 0 0 0 0 -4.5260 1.7501 -6.0734 C 0 0 0 0 0 0 1.7175 3.6004 -0.4948 H 0 0 0 0 0 0 2.7253 2.4590 -1.3708 H 0 0 0 0 0 0 1.0895 2.7632 -1.9134 H 0 0 0 0 0 0 2.2512 2.2106 1.6479 H 0 0 0 0 0 0 3.1985 1.1154 0.6777 H 0 0 0 0 0 0 2.4709 0.0433 2.8017 H 0 0 0 0 0 0 1.8547 -0.8106 1.4092 H 0 0 0 0 0 0 0.2937 1.1663 3.1477 H 0 0 0 0 0 0 0.0600 -0.5623 3.0840 H 0 0 0 0 0 0 -1.6528 0.6071 1.7021 H 0 0 0 0 0 0 -0.6647 -0.4477 0.7323 H 0 0 0 0 0 0 0.0797 3.2186 1.8675 H 0 0 0 0 0 0 -3.6391 4.1992 -0.7162 H 0 0 0 0 0 0 -2.6977 4.0473 -2.1714 H 0 0 0 0 0 0 -3.6834 2.8035 -3.8629 H 0 0 0 0 0 0 -6.5635 -0.2995 -3.0036 H 0 0 0 0 0 0 -6.2449 0.0546 -0.6121 H 0 0 0 0 0 0 -6.2625 1.2181 1.4176 H 0 0 0 0 0 0 -4.9262 0.0422 1.3519 H 0 0 0 0 0 0 -4.8612 1.4031 2.4655 H 0 0 0 0 0 0 -3.4653 1.5809 -5.8903 H 0 0 0 0 0 0 -4.7544 1.4322 -7.0904 H 0 0 0 0 0 0 -4.7386 2.8153 -5.9896 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 23 44 1 0 0 0 23 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 26 49 1 0 0 0 M END > ZINC03392846 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 14.0699 > 8.87996e-05 > 1 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > ZINC03392846-364 $$$$ ZINC03392848 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.6443 0.2511 -0.4142 C 0 0 0 0 0 0 -0.5187 1.1968 -0.0451 C 0 0 2 0 0 0 -0.1241 2.2084 -0.1535 H 0 0 0 0 0 0 -0.9064 1.0394 1.4402 C 0 0 0 0 0 0 -1.9815 2.0572 1.8527 C 0 0 0 0 0 0 -3.2278 1.9492 0.9623 C 0 0 0 0 0 0 -2.8667 2.0913 -0.5280 C 0 0 0 0 0 0 -1.7647 1.0997 -0.9831 C 0 0 2 0 0 0 -2.3073 -0.3206 -1.1890 C 0 0 0 0 0 0 -2.7874 -1.0177 -0.2934 O 0 0 0 0 0 0 -2.1713 -0.6612 -2.4753 N 0 0 0 0 0 0 -1.6275 0.3499 -3.1783 C 0 0 0 0 0 0 -1.3887 0.3905 -4.3817 O 0 0 0 0 0 0 -1.3926 1.3729 -2.3546 N 0 0 0 0 0 0 -2.4952 -2.0179 -2.9515 C 0 0 0 0 0 0 -1.6946 -2.5330 -4.1428 C 0 0 0 0 0 0 -2.3519 -2.7838 -5.3653 C 0 0 0 0 0 0 -1.6386 -3.2510 -6.4901 C 0 0 0 0 0 0 -0.2479 -3.4731 -6.3677 C 0 0 0 0 0 0 0.4121 -3.2279 -5.1479 C 0 0 0 0 0 0 -0.3033 -2.7539 -4.0211 C 0 0 0 0 0 0 0.2789 -2.4864 -2.7987 O 0 0 0 0 0 0 1.6825 -2.6529 -2.6706 C 0 0 0 0 0 0 -2.3712 -3.4965 -7.7656 C 0 0 0 0 0 0 -3.5884 -3.3666 -7.8878 O 0 0 0 0 0 0 -1.5577 -3.9320 -8.9794 C 0 0 0 0 0 0 0.3659 -0.7971 -0.2975 H 0 0 0 0 0 0 0.9747 0.3938 -1.4434 H 0 0 0 0 0 0 1.5084 0.4287 0.2264 H 0 0 0 0 0 0 -1.2650 0.0273 1.6337 H 0 0 0 0 0 0 -0.0268 1.1725 2.0712 H 0 0 0 0 0 0 -2.2582 1.9003 2.8961 H 0 0 0 0 0 0 -1.5735 3.0672 1.7927 H 0 0 0 0 0 0 -3.9505 2.7163 1.2426 H 0 0 0 0 0 0 -3.7215 0.9928 1.1401 H 0 0 0 0 0 0 -2.5344 3.1136 -0.7124 H 0 0 0 0 0 0 -3.7697 1.9580 -1.1266 H 0 0 0 0 0 0 -0.9797 2.2363 -2.6652 H 0 0 0 0 0 0 -2.3545 -2.7414 -2.1461 H 0 0 0 0 0 0 -3.5593 -2.0418 -3.1875 H 0 0 0 0 0 0 -3.4152 -2.6049 -5.4459 H 0 0 0 0 0 0 0.3362 -3.8316 -7.2017 H 0 0 0 0 0 0 1.4744 -3.4104 -5.1046 H 0 0 0 0 0 0 1.9850 -2.3867 -1.6580 H 0 0 0 0 0 0 1.9782 -3.6889 -2.8405 H 0 0 0 0 0 0 2.2245 -2.0022 -3.3581 H 0 0 0 0 0 0 -1.0806 -4.8931 -8.7911 H 0 0 0 0 0 0 -2.2080 -4.0348 -9.8478 H 0 0 0 0 0 0 -0.7931 -3.1906 -9.2088 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 23 44 1 0 0 0 23 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 26 49 1 0 0 0 M END > ZINC03392848 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 12.8056 > 9.5822e-05 > 1 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > ZINC03392848-365 $$$$ ZINC03392851 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.6695 8.7525 3.4263 C 0 0 0 0 0 0 -4.0927 8.3247 3.8426 C 0 0 1 0 0 0 -4.0729 8.2514 4.9312 H 0 0 0 0 0 0 -5.1215 9.4235 3.5022 C 0 0 0 0 0 0 -6.5230 9.0629 4.0198 C 0 0 0 0 0 0 -6.9907 7.7053 3.4754 C 0 0 0 0 0 0 -5.9743 6.5932 3.7938 C 0 0 0 0 0 0 -4.5394 6.9259 3.3090 C 0 0 1 0 0 0 -4.3800 6.7248 1.7965 C 0 0 0 0 0 0 -4.9669 7.3899 0.9410 O 0 0 0 0 0 0 -3.5168 5.7280 1.5728 N 0 0 0 0 0 0 -3.0533 5.2330 2.7363 C 0 0 0 0 0 0 -2.2244 4.3435 2.9049 O 0 0 0 0 0 0 -3.6226 5.8950 3.7453 N 0 0 0 0 0 0 -3.2315 5.2589 0.2046 C 0 0 0 0 0 0 -2.7172 3.8315 0.0564 C 0 0 0 0 0 0 -1.3902 3.6112 -0.3680 C 0 0 0 0 0 0 -0.8805 2.3022 -0.5049 C 0 0 0 0 0 0 -1.7297 1.2093 -0.2162 C 0 0 0 0 0 0 -3.0564 1.4246 0.2050 C 0 0 0 0 0 0 -3.5650 2.7386 0.3482 C 0 0 0 0 0 0 -4.8493 3.0247 0.7640 O 0 0 0 0 0 0 -5.6919 1.9454 1.1370 C 0 0 0 0 0 0 0.5305 2.1138 -0.9491 C 0 0 0 0 0 0 1.2772 3.0416 -1.2571 O 0 0 0 0 0 0 1.0680 0.6888 -1.0218 C 0 0 0 0 0 0 -2.5884 8.8972 2.3483 H 0 0 0 0 0 0 -2.3944 9.6957 3.8991 H 0 0 0 0 0 0 -1.9207 8.0177 3.7227 H 0 0 0 0 0 0 -4.8117 10.3729 3.9407 H 0 0 0 0 0 0 -5.1590 9.5884 2.4244 H 0 0 0 0 0 0 -6.5168 9.0388 5.1104 H 0 0 0 0 0 0 -7.2336 9.8399 3.7348 H 0 0 0 0 0 0 -7.9625 7.4512 3.8999 H 0 0 0 0 0 0 -7.1436 7.7773 2.3976 H 0 0 0 0 0 0 -6.3190 5.6584 3.3475 H 0 0 0 0 0 0 -5.9643 6.4241 4.8712 H 0 0 0 0 0 0 -3.4054 5.7057 4.7094 H 0 0 0 0 0 0 -2.5178 5.9512 -0.2430 H 0 0 0 0 0 0 -4.1344 5.3319 -0.4050 H 0 0 0 0 0 0 -0.7509 4.4568 -0.5808 H 0 0 0 0 0 0 -1.3820 0.1917 -0.3092 H 0 0 0 0 0 0 -3.6650 0.5593 0.4158 H 0 0 0 0 0 0 -5.8834 1.2802 0.2941 H 0 0 0 0 0 0 -5.2649 1.3735 1.9620 H 0 0 0 0 0 0 -6.6519 2.3387 1.4708 H 0 0 0 0 0 0 2.1159 0.6994 -1.3210 H 0 0 0 0 0 0 0.9937 0.2057 -0.0481 H 0 0 0 0 0 0 0.5071 0.1089 -1.7538 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 23 44 1 0 0 0 23 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 26 49 1 0 0 0 M END > ZINC03392851 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 13.3503 > 9.31214e-05 > 1 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > ZINC03392851-366 $$$$ ZINC03392852 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.3521 1.6030 -2.2799 C 0 0 0 0 0 0 -0.8567 0.4318 -1.4089 C 0 0 2 0 0 0 -0.8283 -0.4617 -2.0362 H 0 0 0 0 0 0 -2.3313 0.6697 -1.0133 C 0 0 0 0 0 0 -2.9057 -0.4966 -0.1936 C 0 0 0 0 0 0 -2.0567 -0.7750 1.0547 C 0 0 0 0 0 0 -0.5902 -1.0325 0.6707 C 0 0 0 0 0 0 0.0108 0.1369 -0.1455 C 0 0 1 0 0 0 1.4814 -0.1248 -0.4632 C 0 0 0 0 0 0 1.8739 -1.0914 -1.1186 O 0 0 0 0 0 0 2.2242 0.8292 0.1148 N 0 0 0 0 0 0 1.4496 1.6904 0.7948 C 0 0 0 0 0 0 1.8214 2.6723 1.4316 O 0 0 0 0 0 0 0.1741 1.3156 0.6809 N 0 0 0 0 0 0 3.6665 1.0356 -0.0849 C 0 0 0 0 0 0 4.1409 0.8854 -1.5270 C 0 0 0 0 0 0 4.9427 -0.2180 -1.8880 C 0 0 0 0 0 0 5.3798 -0.3876 -3.2216 C 0 0 0 0 0 0 5.0107 0.5764 -4.1843 C 0 0 0 0 0 0 4.2096 1.6783 -3.8294 C 0 0 0 0 0 0 3.7614 1.8422 -2.4963 C 0 0 0 0 0 0 2.9616 2.8856 -2.0788 O 0 0 0 0 0 0 2.5887 3.8722 -3.0286 C 0 0 0 0 0 0 6.2141 -1.5511 -3.6377 C 0 0 0 0 0 0 6.6563 -1.6964 -4.7765 O 0 0 0 0 0 0 6.5271 -2.6137 -2.5900 C 0 0 0 0 0 0 0.6526 1.4184 -2.6615 H 0 0 0 0 0 0 -0.9951 1.7478 -3.1482 H 0 0 0 0 0 0 -0.3311 2.5435 -1.7287 H 0 0 0 0 0 0 -2.4203 1.5948 -0.4424 H 0 0 0 0 0 0 -2.9378 0.8084 -1.9094 H 0 0 0 0 0 0 -3.9336 -0.2760 0.0972 H 0 0 0 0 0 0 -2.9494 -1.3929 -0.8145 H 0 0 0 0 0 0 -2.1213 0.0681 1.7435 H 0 0 0 0 0 0 -2.4563 -1.6377 1.5893 H 0 0 0 0 0 0 -0.5329 -1.9503 0.0819 H 0 0 0 0 0 0 -0.0002 -1.2194 1.5696 H 0 0 0 0 0 0 -0.5921 1.8242 1.0888 H 0 0 0 0 0 0 3.9721 2.0263 0.2569 H 0 0 0 0 0 0 4.1966 0.3282 0.5528 H 0 0 0 0 0 0 5.2002 -0.9391 -1.1272 H 0 0 0 0 0 0 5.3365 0.4684 -5.2097 H 0 0 0 0 0 0 3.9492 2.3814 -4.6051 H 0 0 0 0 0 0 2.0011 3.4417 -3.8405 H 0 0 0 0 0 0 1.9711 4.6249 -2.5389 H 0 0 0 0 0 0 3.4621 4.3789 -3.4411 H 0 0 0 0 0 0 5.6045 -3.0268 -2.1833 H 0 0 0 0 0 0 7.0988 -3.4255 -3.0391 H 0 0 0 0 0 0 7.1153 -2.1852 -1.7794 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 23 44 1 0 0 0 23 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 26 49 1 0 0 0 M END > ZINC03392852 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 13.4457 > 6.72238e-05 > 1 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > ZINC03392852-367 $$$$ ZINC03408295 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.7425 8.0746 1.5677 C 0 0 0 0 0 0 1.3250 7.6155 1.2003 C 0 0 0 0 0 0 1.3526 6.2927 0.4125 C 0 0 0 0 0 0 -0.0652 5.8274 0.0335 C 0 0 0 0 0 0 -1.0129 5.7196 1.2537 C 0 0 0 0 0 0 -0.9858 7.0201 2.0944 C 0 0 0 0 0 0 0.4407 7.4753 2.4531 C 0 0 0 0 0 0 -0.7826 4.4545 2.0851 C 0 0 0 0 0 0 0.2541 4.2133 2.7053 O 0 0 0 0 0 0 -1.8715 3.6807 2.0229 N 0 0 0 0 0 0 -2.8230 4.2627 1.2687 C 0 0 0 0 0 0 -3.9533 3.8511 1.0245 O 0 0 0 0 0 0 -2.3611 5.4305 0.8171 N 0 0 0 0 0 0 -1.9014 2.3502 2.6575 C 0 0 0 0 0 0 -2.8669 1.3274 2.0694 C 0 0 0 0 0 0 -3.9756 0.9003 2.8296 C 0 0 0 0 0 0 -4.8933 -0.0378 2.3100 C 0 0 0 0 0 0 -4.6765 -0.5517 1.0109 C 0 0 0 0 0 0 -3.5689 -0.1307 0.2494 C 0 0 0 0 0 0 -2.6521 0.8154 0.7692 C 0 0 0 0 0 0 -1.5514 1.2791 0.0781 O 0 0 0 0 0 0 -1.3564 0.8325 -1.2548 C 0 0 0 0 0 0 -6.0560 -0.4569 3.1443 C 0 0 0 0 0 0 -6.2427 -0.0685 4.2965 O 0 0 0 0 0 0 -7.0637 -1.4198 2.5259 C 0 0 0 0 0 0 3.3578 8.2059 0.6771 H 0 0 0 0 0 0 2.7236 9.0282 2.0963 H 0 0 0 0 0 0 3.2409 7.3485 2.2112 H 0 0 0 0 0 0 0.8870 8.3830 0.5597 H 0 0 0 0 0 0 1.8513 5.5216 1.0019 H 0 0 0 0 0 0 1.9485 6.4110 -0.4933 H 0 0 0 0 0 0 0.0005 4.8671 -0.4815 H 0 0 0 0 0 0 -0.4822 6.5281 -0.6907 H 0 0 0 0 0 0 -1.4801 7.8204 1.5425 H 0 0 0 0 0 0 -1.5602 6.8906 3.0135 H 0 0 0 0 0 0 0.8935 6.7660 3.1476 H 0 0 0 0 0 0 0.3937 8.4270 2.9840 H 0 0 0 0 0 0 -2.9105 6.0418 0.2361 H 0 0 0 0 0 0 -2.1202 2.4910 3.7163 H 0 0 0 0 0 0 -0.9074 1.9001 2.6193 H 0 0 0 0 0 0 -4.1312 1.3053 3.8200 H 0 0 0 0 0 0 -5.3519 -1.2722 0.5751 H 0 0 0 0 0 0 -3.4472 -0.5494 -0.7372 H 0 0 0 0 0 0 -1.1976 -0.2459 -1.2942 H 0 0 0 0 0 0 -0.4684 1.3113 -1.6670 H 0 0 0 0 0 0 -2.2007 1.0993 -1.8918 H 0 0 0 0 0 0 -6.5849 -2.3692 2.2893 H 0 0 0 0 0 0 -7.8773 -1.6096 3.2256 H 0 0 0 0 0 0 -7.4854 -0.9940 1.6160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 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 14 1 0 0 0 11 12 2 0 0 0 11 13 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 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 23 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 22 44 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 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC03408295 > 10.3919 > 7.02756e-05 > 1 > ZINC03408295-368 $$$$ ZINC03432066 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.4758 4.9707 0.0697 C 0 0 0 0 0 0 2.7696 3.6537 0.0399 C 0 0 0 0 0 0 1.4317 3.3888 0.0260 C 0 0 0 0 0 0 1.2472 1.9779 -0.0029 C 0 0 0 0 0 0 2.4980 1.4054 -0.0128 C 0 0 0 0 0 0 3.4366 2.4353 0.0230 N 0 0 0 0 0 0 4.8811 2.2564 0.0377 C 0 0 0 0 0 0 2.9062 -0.0410 -0.0495 C 0 0 0 0 0 0 -0.0243 1.2057 -0.0175 C 0 0 0 0 0 0 -0.0687 -0.0276 -0.0095 O 0 0 0 0 0 0 -1.3154 2.0344 -0.0385 C 0 0 0 0 0 0 -2.4949 1.1650 -0.0793 N 0 0 0 0 0 0 -3.0918 0.6610 1.0021 C 0 0 0 0 0 0 -2.8360 0.9240 2.1771 O 0 0 0 0 0 0 -4.1760 -0.3177 0.5552 C 0 0 0 0 0 0 -5.5782 0.1666 1.0099 C 0 0 0 0 0 0 -6.7591 -0.5077 0.2811 C 0 0 0 0 0 0 -7.2297 -1.8488 0.8732 C 0 0 0 0 0 0 -6.1398 -2.7958 1.4069 C 0 0 0 0 0 0 -4.8367 -2.8380 0.5921 C 0 0 0 0 0 0 -3.8334 -1.7509 1.0214 C 0 0 0 0 0 0 -3.9969 -0.1824 -0.8803 N 0 0 0 0 0 0 -3.0130 0.6583 -1.2044 C 0 0 0 0 0 0 -2.6610 0.9160 -2.3516 O 0 0 0 0 0 0 4.1391 5.0784 -0.7886 H 0 0 0 0 0 0 2.7620 5.7941 0.0409 H 0 0 0 0 0 0 4.0663 5.0767 0.9798 H 0 0 0 0 0 0 0.6564 4.1411 0.0381 H 0 0 0 0 0 0 5.2035 1.8123 -0.9042 H 0 0 0 0 0 0 5.4015 3.2032 0.1701 H 0 0 0 0 0 0 5.1612 1.5989 0.8608 H 0 0 0 0 0 0 2.4014 -0.5608 -0.8642 H 0 0 0 0 0 0 3.9748 -0.1830 -0.1982 H 0 0 0 0 0 0 2.6301 -0.5388 0.8802 H 0 0 0 0 0 0 -1.3422 2.6726 0.8455 H 0 0 0 0 0 0 -1.3005 2.6937 -0.9072 H 0 0 0 0 0 0 -5.6864 0.0478 2.0894 H 0 0 0 0 0 0 -5.6514 1.2418 0.8349 H 0 0 0 0 0 0 -6.5323 -0.6385 -0.7764 H 0 0 0 0 0 0 -7.6107 0.1739 0.2965 H 0 0 0 0 0 0 -7.8118 -2.3691 0.1112 H 0 0 0 0 0 0 -7.9316 -1.6530 1.6853 H 0 0 0 0 0 0 -6.5629 -3.8005 1.4498 H 0 0 0 0 0 0 -5.9122 -2.5425 2.4435 H 0 0 0 0 0 0 -5.0378 -2.8008 -0.4790 H 0 0 0 0 0 0 -4.3644 -3.8053 0.7690 H 0 0 0 0 0 0 -2.8463 -2.0220 0.6405 H 0 0 0 0 0 0 -3.7263 -1.7665 2.1078 H 0 0 0 0 0 0 -4.5216 -0.7048 -1.5619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 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 11 36 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 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 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 20 46 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 23 24 2 0 0 0 M END > ZINC03432066 > -5.37168 > 0.000109083 > 1 > ZINC03432066-369 $$$$ ZINC03442098 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.2906 0.0957 0.1776 C 0 0 0 0 0 0 -1.8680 0.5258 -0.1156 C 0 0 0 0 0 0 -1.5153 1.8821 -0.0585 C 0 0 0 0 0 0 -0.2002 2.3224 -0.3208 C 0 0 0 0 0 0 0.6966 1.2814 -0.6333 N 0 0 0 0 0 0 0.2572 -0.0629 -0.6663 C 0 0 0 0 0 0 -1.0131 -0.4653 -0.4137 N 0 0 0 0 0 0 1.2986 -0.8362 -0.9798 N 0 0 0 0 0 0 2.4010 -0.0125 -1.1468 N 0 0 0 0 0 0 2.0301 1.2511 -0.9407 C 0 0 0 0 0 0 3.1263 2.6210 -1.0282 S 0 0 0 0 0 0 3.5829 2.6406 0.7267 C 0 0 0 0 0 0 3.9825 4.0330 1.1897 C 0 0 0 0 0 0 3.2524 4.6182 1.9856 O 0 0 0 0 0 0 5.1152 4.5090 0.6490 N 0 0 0 0 0 0 5.7158 5.6955 0.8371 C 0 0 0 0 0 0 5.3096 6.5795 1.5892 O 0 0 0 0 0 0 7.0162 5.9470 0.0323 C 0 0 0 0 0 0 6.8170 7.2023 -0.8410 C 0 0 0 0 0 0 8.1661 6.2039 1.0271 C 0 0 0 0 0 0 7.4005 4.7573 -0.8825 C 0 0 0 0 0 0 0.2050 3.7847 -0.2670 C 0 0 0 0 0 0 -3.4501 0.0350 1.2543 H 0 0 0 0 0 0 -4.0040 0.8078 -0.2377 H 0 0 0 0 0 0 -3.5040 -0.8833 -0.2540 H 0 0 0 0 0 0 -2.2731 2.6102 0.1953 H 0 0 0 0 0 0 2.7348 2.3083 1.3277 H 0 0 0 0 0 0 4.3892 1.9293 0.9068 H 0 0 0 0 0 0 5.5779 3.9053 -0.0060 H 0 0 0 0 0 0 6.5807 8.0790 -0.2350 H 0 0 0 0 0 0 7.7144 7.4385 -1.4132 H 0 0 0 0 0 0 5.9987 7.0703 -1.5501 H 0 0 0 0 0 0 8.3322 5.3442 1.6775 H 0 0 0 0 0 0 9.1033 6.4125 0.5106 H 0 0 0 0 0 0 7.9550 7.0596 1.6713 H 0 0 0 0 0 0 6.6302 4.5474 -1.6265 H 0 0 0 0 0 0 8.3162 4.9752 -1.4337 H 0 0 0 0 0 0 7.5885 3.8462 -0.3123 H 0 0 0 0 0 0 0.6403 4.1060 -1.2131 H 0 0 0 0 0 0 -0.6602 4.4190 -0.0728 H 0 0 0 0 0 0 0.9230 3.9604 0.5341 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 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 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 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 21 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03442098 > -16.7143 > 6.4287e-05 > 1 > ZINC03442098-370 $$$$ ZINC03443620 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.7403 12.3093 -0.8493 C 0 0 0 0 0 0 2.2336 10.9094 -0.8659 C 0 0 0 0 0 0 2.6252 9.7819 -1.5298 C 0 0 0 0 0 0 1.6980 8.8037 -1.0756 C 0 0 0 0 0 0 0.8246 9.2893 -0.2159 N 0 0 0 0 0 0 1.1603 10.6408 -0.0751 O 0 0 0 0 0 0 1.6504 7.4478 -1.4511 N 0 0 0 0 0 0 2.4336 6.7667 -2.3019 C 0 0 0 0 0 0 3.3742 7.2548 -2.9261 O 0 0 0 0 0 0 2.1102 5.2808 -2.4805 C 0 0 0 0 0 0 0.9180 4.9484 -1.7726 O 0 0 0 0 0 0 0.5119 3.6725 -1.7348 C 0 0 0 0 0 0 1.0823 2.7394 -2.2985 O 0 0 0 0 0 0 -0.7892 3.4866 -0.9295 C 0 0 0 0 0 0 -1.2478 2.0152 -0.8217 C 0 0 0 0 0 0 -0.3916 1.1862 0.1567 C 0 0 0 0 0 0 -0.3252 1.8200 1.5703 C 0 0 0 0 0 0 0.1566 3.2885 1.4487 C 0 0 0 0 0 0 -0.7223 4.1058 0.4844 C 0 0 0 0 0 0 0.4751 0.9693 2.6164 C 0 0 0 0 0 0 1.9655 0.8287 2.2405 C 0 0 0 0 0 0 0.3846 1.6149 4.0161 C 0 0 0 0 0 0 -0.1322 -0.4453 2.7366 C 0 0 0 0 0 0 3.0486 12.5941 0.1566 H 0 0 0 0 0 0 3.5974 12.4226 -1.5126 H 0 0 0 0 0 0 1.9646 13.0023 -1.1745 H 0 0 0 0 0 0 3.4425 9.6742 -2.2275 H 0 0 0 0 0 0 0.9160 6.9067 -1.0220 H 0 0 0 0 0 0 2.9545 4.6945 -2.1127 H 0 0 0 0 0 0 1.9931 5.0663 -3.5443 H 0 0 0 0 0 0 -1.5486 4.0266 -1.4954 H 0 0 0 0 0 0 -1.2398 1.5434 -1.8056 H 0 0 0 0 0 0 -2.2873 1.9917 -0.4935 H 0 0 0 0 0 0 -0.8176 0.1851 0.2004 H 0 0 0 0 0 0 0.6113 1.0696 -0.2530 H 0 0 0 0 0 0 -1.3539 1.8637 1.9330 H 0 0 0 0 0 0 1.1920 3.3218 1.1104 H 0 0 0 0 0 0 0.1351 3.7845 2.4178 H 0 0 0 0 0 0 -0.3642 5.1349 0.4440 H 0 0 0 0 0 0 -1.7327 4.1678 0.8901 H 0 0 0 0 0 0 2.4700 1.7931 2.1919 H 0 0 0 0 0 0 2.5006 0.2306 2.9790 H 0 0 0 0 0 0 2.1018 0.3357 1.2784 H 0 0 0 0 0 0 -0.6504 1.8041 4.3034 H 0 0 0 0 0 0 0.8198 0.9707 4.7810 H 0 0 0 0 0 0 0.9236 2.5602 4.0719 H 0 0 0 0 0 0 0.0220 -1.0389 1.8359 H 0 0 0 0 0 0 0.3230 -1.0069 3.5532 H 0 0 0 0 0 0 -1.2048 -0.4053 2.9296 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 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 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 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 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC03443620 > -24.9648 > 7.1237e-05 > 1 > ZINC03443620-371 $$$$ ZINC03462976 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.5765 -6.9343 -4.5970 C 0 0 0 0 0 0 3.2192 -5.5298 -4.1414 C 0 0 0 0 0 0 2.7855 -5.3321 -2.8164 C 0 0 0 0 0 0 2.4549 -4.0451 -2.3598 C 0 0 0 0 0 0 2.5561 -2.9317 -3.2230 C 0 0 0 0 0 0 2.2287 -1.5566 -2.7981 C 0 0 0 0 0 0 2.3596 -0.5533 -3.6917 C 0 0 0 0 0 0 2.8178 -0.7701 -5.0786 C 0 0 0 0 0 0 2.9323 0.1569 -5.8769 O 0 0 0 0 0 0 3.1063 -2.0559 -5.4227 O 0 0 0 0 0 0 2.9901 -3.1237 -4.5569 C 0 0 0 0 0 0 3.3163 -4.4238 -5.0209 C 0 0 0 0 0 0 3.7814 -4.6324 -6.4574 C 0 0 0 0 0 0 1.7551 -1.3465 -1.3547 C 0 0 0 0 0 0 1.4467 0.0445 -0.9945 N 0 0 0 0 0 0 2.3344 0.9113 -0.4960 C 0 0 0 0 0 0 3.5245 0.7019 -0.2655 O 0 0 0 0 0 0 1.6411 2.2491 -0.2547 C 0 0 2 0 0 0 0.3169 1.8816 -0.7167 N 0 0 0 0 0 0 0.2370 0.6114 -1.1172 C 0 0 0 0 0 0 -0.7842 0.0749 -1.5346 O 0 0 0 0 0 0 2.2488 3.3475 -1.1520 C 0 0 0 0 0 0 1.6678 2.6228 1.2525 C 0 0 0 0 0 0 0.6986 3.7444 1.7047 C 0 0 0 0 0 0 -0.7004 3.2131 2.0688 C 0 0 0 0 0 0 1.2820 4.5140 2.9005 C 0 0 0 0 0 0 2.8516 -7.2932 -5.3279 H 0 0 0 0 0 0 4.5676 -6.9528 -5.0509 H 0 0 0 0 0 0 3.5835 -7.6347 -3.7614 H 0 0 0 0 0 0 2.7045 -6.1693 -2.1378 H 0 0 0 0 0 0 2.1273 -3.9340 -1.3378 H 0 0 0 0 0 0 2.1338 0.4680 -3.4333 H 0 0 0 0 0 0 4.8580 -4.8005 -6.4802 H 0 0 0 0 0 0 3.2877 -5.4942 -6.9055 H 0 0 0 0 0 0 3.5632 -3.7793 -7.0991 H 0 0 0 0 0 0 2.5235 -1.7235 -0.6771 H 0 0 0 0 0 0 0.8681 -1.9601 -1.1859 H 0 0 0 0 0 0 -0.4739 2.5052 -0.7099 H 0 0 0 0 0 0 1.6391 4.2505 -1.1596 H 0 0 0 0 0 0 3.2456 3.6265 -0.8074 H 0 0 0 0 0 0 2.3493 3.0156 -2.1869 H 0 0 0 0 0 0 1.5012 1.7373 1.8695 H 0 0 0 0 0 0 2.6914 2.9237 1.4846 H 0 0 0 0 0 0 0.5872 4.4644 0.8938 H 0 0 0 0 0 0 -1.3529 4.0241 2.3945 H 0 0 0 0 0 0 -1.1964 2.7287 1.2298 H 0 0 0 0 0 0 -0.6505 2.4892 2.8830 H 0 0 0 0 0 0 2.2433 4.9652 2.6515 H 0 0 0 0 0 0 0.6191 5.3217 3.2132 H 0 0 0 0 0 0 1.4351 3.8600 3.7598 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 12 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 31 1 0 0 0 5 11 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 32 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 12 13 1 0 0 0 13 33 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 20 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 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 22 39 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 24 26 1 0 0 0 24 44 1 0 0 0 25 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 26 50 1 0 0 0 M END > ZINC03462976 > 18_S_19_16_23_22 > 14.2171 > 9.87532e-05 > 1 > 18_S_19_16_23_22 > 18_S_19_16_23_22 > ZINC03462976-372 $$$$ ZINC03462980 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.3571 -2.8606 -1.3601 C 0 0 0 0 0 0 -4.9627 -2.2756 -1.2143 C 0 0 0 0 0 0 -4.2790 -2.4379 0.0059 C 0 0 0 0 0 0 -2.9848 -1.9166 0.1719 C 0 0 0 0 0 0 -2.3506 -1.2263 -0.8845 C 0 0 0 0 0 0 -0.9913 -0.6626 -0.7705 C 0 0 0 0 0 0 -0.4692 -0.0131 -1.8320 C 0 0 0 0 0 0 -1.1924 0.1523 -3.1079 C 0 0 0 0 0 0 -0.6953 0.7429 -4.0639 O 0 0 0 0 0 0 -2.4405 -0.3901 -3.1655 O 0 0 0 0 0 0 -3.0336 -1.0567 -2.1131 C 0 0 0 0 0 0 -4.3433 -1.5756 -2.2787 C 0 0 0 0 0 0 -5.0808 -1.3926 -3.6000 C 0 0 0 0 0 0 -0.2473 -0.8451 0.5583 C 0 0 0 0 0 0 1.1188 -0.3029 0.5917 N 0 0 0 0 0 0 2.2205 -1.0089 0.3138 C 0 0 0 0 0 0 2.2810 -2.1948 -0.0079 O 0 0 0 0 0 0 3.4368 -0.0990 0.4576 C 0 0 1 0 0 0 2.7489 1.1226 0.8268 N 0 0 0 0 0 0 1.4255 0.9644 0.9108 C 0 0 0 0 0 0 0.6358 1.8532 1.2127 O 0 0 0 0 0 0 4.3288 -0.5705 1.6237 C 0 0 0 0 0 0 4.2692 0.0361 -0.8513 C 0 0 0 0 0 0 3.5469 0.3876 -2.1816 C 0 0 0 0 0 0 3.1138 1.8615 -2.2854 C 0 0 0 0 0 0 4.4490 0.0408 -3.3767 C 0 0 0 0 0 0 -7.0981 -2.0643 -1.4327 H 0 0 0 0 0 0 -6.4240 -3.4816 -2.2538 H 0 0 0 0 0 0 -6.6190 -3.4842 -0.5050 H 0 0 0 0 0 0 -4.7438 -2.9664 0.8260 H 0 0 0 0 0 0 -2.4937 -2.0609 1.1218 H 0 0 0 0 0 0 0.5129 0.4252 -1.7986 H 0 0 0 0 0 0 -5.0841 -2.3287 -4.1582 H 0 0 0 0 0 0 -6.1131 -1.0877 -3.4309 H 0 0 0 0 0 0 -4.6295 -0.6286 -4.2324 H 0 0 0 0 0 0 -0.2065 -1.9111 0.7899 H 0 0 0 0 0 0 -0.8328 -0.3797 1.3534 H 0 0 0 0 0 0 3.2087 2.0022 0.9979 H 0 0 0 0 0 0 4.8159 -1.5175 1.3859 H 0 0 0 0 0 0 5.1121 0.1549 1.8445 H 0 0 0 0 0 0 3.7552 -0.7257 2.5390 H 0 0 0 0 0 0 5.0761 0.7521 -0.6907 H 0 0 0 0 0 0 4.7725 -0.9220 -0.9958 H 0 0 0 0 0 0 2.6614 -0.2388 -2.2876 H 0 0 0 0 0 0 3.9591 2.5365 -2.1489 H 0 0 0 0 0 0 2.6837 2.0711 -3.2659 H 0 0 0 0 0 0 2.3518 2.1294 -1.5571 H 0 0 0 0 0 0 4.7181 -1.0162 -3.3784 H 0 0 0 0 0 0 3.9462 0.2438 -4.3233 H 0 0 0 0 0 0 5.3734 0.6195 -3.3622 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 12 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 31 1 0 0 0 5 11 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 32 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 12 13 1 0 0 0 13 33 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 20 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 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 22 39 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 24 26 1 0 0 0 24 44 1 0 0 0 25 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 26 50 1 0 0 0 M END > ZINC03462980 > 18_R_19_16_23_22 > 12.2386 > 9.43008e-05 > 1 > 18_R_19_16_23_22 > 18_R_19_16_23_22 > ZINC03462980-373 $$$$ ZINC03463179 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2710 -4.3684 0.0618 C 0 0 0 0 0 0 0.0620 -2.8680 0.0692 C 0 0 0 0 0 0 -0.2442 -2.2016 1.2685 C 0 0 0 0 0 0 -0.4304 -0.8089 1.2680 C 0 0 0 0 0 0 -0.3198 -0.0636 0.0740 C 0 0 0 0 0 0 -0.0192 -0.7297 -1.1509 C 0 0 0 0 0 0 0.1743 -2.1338 -1.1275 C 0 0 0 0 0 0 0.1432 0.0029 -2.4489 C 0 0 0 0 0 0 0.5184 1.1750 -2.5346 O 0 0 0 0 0 0 -0.2137 -0.7663 -3.7324 C 0 0 0 0 0 0 -0.3353 0.1468 -4.8735 N 0 0 0 0 0 0 -1.4198 0.8785 -5.1336 C 0 0 0 0 0 0 -2.4958 0.8283 -4.5372 O 0 0 0 0 0 0 -1.1221 1.8276 -6.2990 C 0 0 0 0 0 0 -2.0386 1.4787 -7.5062 C 0 0 0 0 0 0 -2.2462 2.5502 -8.5948 C 0 0 0 0 0 0 -1.0420 2.8904 -9.4922 C 0 0 0 0 0 0 0.1267 3.6677 -8.8552 C 0 0 0 0 0 0 -0.2597 4.7429 -7.8217 C 0 0 0 0 0 0 -0.1482 4.3012 -6.3480 C 0 0 0 0 0 0 -1.2131 3.3100 -5.8183 C 0 0 0 0 0 0 0.2475 1.4062 -6.5363 N 0 0 0 0 0 0 0.6724 0.4676 -5.6909 C 0 0 0 0 0 0 1.8002 -0.0165 -5.6868 O 0 0 0 0 0 0 -0.5534 1.4387 0.1561 C 0 0 0 0 0 0 -0.6392 -4.8732 -0.2625 H 0 0 0 0 0 0 1.0786 -4.6428 -0.6174 H 0 0 0 0 0 0 0.5304 -4.7341 1.0558 H 0 0 0 0 0 0 -0.3350 -2.7518 2.1939 H 0 0 0 0 0 0 -0.6626 -0.3130 2.1995 H 0 0 0 0 0 0 0.4250 -2.6719 -2.0291 H 0 0 0 0 0 0 0.5579 -1.5096 -3.9345 H 0 0 0 0 0 0 -1.1505 -1.3051 -3.5832 H 0 0 0 0 0 0 -1.7014 0.5529 -7.9752 H 0 0 0 0 0 0 -3.0349 1.2458 -7.1237 H 0 0 0 0 0 0 -2.6825 3.4531 -8.1716 H 0 0 0 0 0 0 -3.0270 2.1711 -9.2558 H 0 0 0 0 0 0 -1.4236 3.4968 -10.3152 H 0 0 0 0 0 0 -0.6607 1.9820 -9.9606 H 0 0 0 0 0 0 0.6551 4.1620 -9.6720 H 0 0 0 0 0 0 0.8706 2.9906 -8.4431 H 0 0 0 0 0 0 -1.2395 5.1706 -8.0347 H 0 0 0 0 0 0 0.4350 5.5747 -7.9489 H 0 0 0 0 0 0 -0.2324 5.2048 -5.7425 H 0 0 0 0 0 0 0.8568 3.9312 -6.1422 H 0 0 0 0 0 0 -2.2140 3.7040 -5.9940 H 0 0 0 0 0 0 -1.1161 3.3338 -4.7301 H 0 0 0 0 0 0 0.8374 1.8237 -7.2363 H 0 0 0 0 0 0 0.3781 1.9792 -0.0151 H 0 0 0 0 0 0 -1.2839 1.7605 -0.5869 H 0 0 0 0 0 0 -0.9324 1.7333 1.1349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 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 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 46 1 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 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 M END > ZINC03463179 > 11.5335 > 9.36878e-05 > 1 > ZINC03463179-374 $$$$ ZINC03463222 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.3860 -6.7034 9.1936 C 0 0 0 0 0 0 -2.5109 -5.8215 7.9681 C 0 0 0 0 0 0 -2.5192 -4.4195 8.1016 C 0 0 0 0 0 0 -2.6381 -3.6014 6.9619 C 0 0 0 0 0 0 -2.7516 -4.1764 5.6745 C 0 0 0 0 0 0 -2.8792 -3.3805 4.4391 C 0 0 0 0 0 0 -2.9832 -4.0289 3.2586 C 0 0 0 0 0 0 -2.9745 -5.5034 3.1463 C 0 0 0 0 0 0 -3.0706 -6.0717 2.0613 O 0 0 0 0 0 0 -2.8541 -6.1964 4.3150 O 0 0 0 0 0 0 -2.7453 -5.5845 5.5437 C 0 0 0 0 0 0 -2.6260 -6.3987 6.6879 C 0 0 0 0 0 0 -2.8853 -1.8530 4.5713 C 0 0 0 0 0 0 -3.0103 -1.1174 3.3051 N 0 0 0 0 0 0 -1.9768 -0.7453 2.5422 C 0 0 0 0 0 0 -0.7859 -0.9633 2.7624 O 0 0 0 0 0 0 -2.5092 -0.0197 1.3060 C 0 0 0 0 0 0 -2.1040 1.4804 1.2737 C 0 0 0 0 0 0 -0.6161 1.8421 1.0724 C 0 0 0 0 0 0 0.0353 1.4568 -0.2700 C 0 0 0 0 0 0 -0.8183 1.7222 -1.5261 C 0 0 0 0 0 0 -1.4942 0.4704 -2.1205 C 0 0 0 0 0 0 -2.6437 -0.1461 -1.2999 C 0 0 0 0 0 0 -2.2006 -0.8210 0.0156 C 0 0 0 0 0 0 -3.9262 -0.1148 1.6064 N 0 0 0 0 0 0 -4.1755 -0.7403 2.7580 C 0 0 0 0 0 0 -5.2965 -0.9375 3.2157 O 0 0 0 0 0 0 -3.3735 -6.9311 9.5958 H 0 0 0 0 0 0 -1.8897 -7.6431 8.9491 H 0 0 0 0 0 0 -1.8034 -6.2095 9.9719 H 0 0 0 0 0 0 -2.4349 -3.9644 9.0783 H 0 0 0 0 0 0 -2.6406 -2.5308 7.0975 H 0 0 0 0 0 0 -3.0782 -3.4953 2.3274 H 0 0 0 0 0 0 -2.6240 -7.4732 6.5742 H 0 0 0 0 0 0 -1.9649 -1.5424 5.0695 H 0 0 0 0 0 0 -3.7048 -1.5632 5.2316 H 0 0 0 0 0 0 -2.7059 2.0090 0.5361 H 0 0 0 0 0 0 -2.4009 1.9288 2.2237 H 0 0 0 0 0 0 -0.0167 1.4337 1.8871 H 0 0 0 0 0 0 -0.5330 2.9246 1.1780 H 0 0 0 0 0 0 0.3828 0.4250 -0.2497 H 0 0 0 0 0 0 0.9542 2.0391 -0.3545 H 0 0 0 0 0 0 -1.5430 2.5186 -1.3561 H 0 0 0 0 0 0 -0.1515 2.1142 -2.2956 H 0 0 0 0 0 0 -1.8949 0.7439 -3.0976 H 0 0 0 0 0 0 -0.7398 -0.2909 -2.3247 H 0 0 0 0 0 0 -3.4326 0.5864 -1.1294 H 0 0 0 0 0 0 -3.1046 -0.9129 -1.9243 H 0 0 0 0 0 0 -2.7054 -1.7868 0.0835 H 0 0 0 0 0 0 -1.1466 -1.0930 -0.0302 H 0 0 0 0 0 0 -4.6530 0.2467 1.0103 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 12 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 11 2 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 33 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 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 17 25 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 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 24 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 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 M END > ZINC03463222 > 27.7937 > 7.71681e-05 > 1 > ZINC03463222-375 $$$$ ZINC03463328 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.4764 -9.5411 3.6966 C 0 0 0 0 0 0 -3.4602 -8.1404 3.9062 O 0 0 0 0 0 0 -2.2889 -7.4802 3.8466 C 0 0 0 0 0 0 -1.2117 -8.0320 3.6138 O 0 0 0 0 0 0 -2.4299 -6.0151 4.0899 C 0 0 0 0 0 0 -1.2776 -5.1965 4.0645 C 0 0 0 0 0 0 -1.3765 -3.8098 4.2897 C 0 0 0 0 0 0 -2.6310 -3.2224 4.5471 C 0 0 0 0 0 0 -3.7864 -4.0284 4.5686 C 0 0 0 0 0 0 -3.6874 -5.4154 4.3438 C 0 0 0 0 0 0 -2.7407 -1.7226 4.7649 C 0 0 0 0 0 0 -2.9029 -0.9871 3.5102 N 0 0 0 0 0 0 -1.8857 -0.5976 2.7358 C 0 0 0 0 0 0 -0.6853 -0.6719 3.0012 O 0 0 0 0 0 0 -2.4431 -0.0563 1.4188 C 0 0 0 0 0 0 -2.2044 1.4704 1.2527 C 0 0 0 0 0 0 -0.7580 1.9779 1.0638 C 0 0 0 0 0 0 -0.0128 1.5454 -0.2139 C 0 0 0 0 0 0 -0.8372 1.5939 -1.5158 C 0 0 0 0 0 0 -1.3459 0.2235 -2.0062 C 0 0 0 0 0 0 -2.4540 -0.4402 -1.1655 C 0 0 0 0 0 0 -1.9947 -0.9344 0.2228 C 0 0 0 0 0 0 -3.8517 -0.2831 1.6827 N 0 0 0 0 0 0 -4.0750 -0.8341 2.8776 C 0 0 0 0 0 0 -5.1852 -1.1425 3.3023 O 0 0 0 0 0 0 -3.0995 -9.7896 2.7036 H 0 0 0 0 0 0 -2.8626 -10.0520 4.4397 H 0 0 0 0 0 0 -4.4957 -9.9177 3.7788 H 0 0 0 0 0 0 -0.3072 -5.6316 3.8691 H 0 0 0 0 0 0 -0.4858 -3.1972 4.2585 H 0 0 0 0 0 0 -4.7549 -3.5834 4.7509 H 0 0 0 0 0 0 -4.5898 -6.0092 4.3663 H 0 0 0 0 0 0 -1.8540 -1.3692 5.2944 H 0 0 0 0 0 0 -3.5816 -1.5129 5.4285 H 0 0 0 0 0 0 -2.8294 1.8558 0.4486 H 0 0 0 0 0 0 -2.5886 1.9692 2.1446 H 0 0 0 0 0 0 -0.1523 1.7171 1.9325 H 0 0 0 0 0 0 -0.7985 3.0679 1.0663 H 0 0 0 0 0 0 0.4444 0.5658 -0.0823 H 0 0 0 0 0 0 0.8394 2.2174 -0.3261 H 0 0 0 0 0 0 -1.6515 2.3152 -1.4467 H 0 0 0 0 0 0 -0.1860 1.9855 -2.2988 H 0 0 0 0 0 0 -1.7330 0.3572 -3.0173 H 0 0 0 0 0 0 -0.5045 -0.4631 -2.1113 H 0 0 0 0 0 0 -3.3250 0.2107 -1.0917 H 0 0 0 0 0 0 -2.8011 -1.3096 -1.7257 H 0 0 0 0 0 0 -2.3925 -1.9405 0.3706 H 0 0 0 0 0 0 -0.9164 -1.0887 0.2368 H 0 0 0 0 0 0 -4.5859 -0.0954 1.0199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 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 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 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 2 0 0 0 M END > ZINC03463328 > 16.1837 > 0.000106153 > 1 > ZINC03463328-376 $$$$ ZINC03486256 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -4.9958 6.1403 0.6124 C 0 0 0 0 0 0 -3.7195 5.4073 0.2402 C 0 0 0 0 0 0 -2.5030 5.7893 0.8372 C 0 0 0 0 0 0 -1.2947 5.1335 0.5192 C 0 0 0 0 0 0 -1.2983 4.0619 -0.4195 C 0 0 0 0 0 0 -2.5275 3.6946 -1.0199 C 0 0 0 0 0 0 -3.7317 4.3520 -0.6970 C 0 0 0 0 0 0 -5.0226 3.9186 -1.3685 C 0 0 0 0 0 0 -0.0483 3.3427 -0.8279 C 0 0 0 0 0 0 1.0724 3.8585 -0.8318 O 0 0 0 0 0 0 -0.1964 1.8673 -1.2367 C 0 0 0 0 0 0 1.1078 1.1967 -1.2587 N 0 0 0 0 0 0 1.8798 1.0894 -2.3414 C 0 0 0 0 0 0 1.5853 1.4165 -3.4902 O 0 0 0 0 0 0 3.2057 0.4641 -1.9304 C 0 0 2 0 0 0 3.3154 -0.5155 -2.3947 H 0 0 0 0 0 0 2.9404 0.2977 -0.5139 N 0 0 0 0 0 0 1.7336 0.7462 -0.1642 C 0 0 0 0 0 0 1.2856 0.7349 0.9781 O 0 0 0 0 0 0 4.4397 1.3674 -2.1678 C 0 0 0 0 0 0 4.8602 1.5654 -3.6419 C 0 0 0 0 0 0 5.9855 2.6061 -3.7437 C 0 0 0 0 0 0 5.2877 0.2503 -4.3146 C 0 0 0 0 0 0 -0.0296 5.6011 1.2258 C 0 0 0 0 0 0 -5.7225 5.4488 1.0389 H 0 0 0 0 0 0 -4.8068 6.9217 1.3487 H 0 0 0 0 0 0 -5.4362 6.6100 -0.2672 H 0 0 0 0 0 0 -2.4965 6.5990 1.5527 H 0 0 0 0 0 0 -2.5616 2.9038 -1.7536 H 0 0 0 0 0 0 -5.7473 3.5881 -0.6242 H 0 0 0 0 0 0 -5.4553 4.7458 -1.9314 H 0 0 0 0 0 0 -4.8570 3.0940 -2.0620 H 0 0 0 0 0 0 -0.8628 1.3627 -0.5356 H 0 0 0 0 0 0 -0.6612 1.8109 -2.2214 H 0 0 0 0 0 0 3.5994 -0.0815 0.1467 H 0 0 0 0 0 0 4.2395 2.3482 -1.7308 H 0 0 0 0 0 0 5.2877 0.9673 -1.6108 H 0 0 0 0 0 0 4.0128 1.9656 -4.2002 H 0 0 0 0 0 0 6.8816 2.2804 -3.2141 H 0 0 0 0 0 0 6.2619 2.7878 -4.7829 H 0 0 0 0 0 0 5.6780 3.5628 -3.3198 H 0 0 0 0 0 0 4.4634 -0.4597 -4.3754 H 0 0 0 0 0 0 5.6252 0.4270 -5.3366 H 0 0 0 0 0 0 6.1061 -0.2279 -3.7754 H 0 0 0 0 0 0 0.6386 6.0973 0.5213 H 0 0 0 0 0 0 -0.2535 6.3081 2.0247 H 0 0 0 0 0 0 0.4999 4.7597 1.6739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 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 18 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 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 38 1 0 0 0 22 39 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 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03486256 > 15_R_17_13_20_16 > -13.2978 > 5.04866e-05 > 1 > 15_R_17_13_20_16 > 15_R_17_13_20_16 > ZINC03486256-377 $$$$ ZINC03491115 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0224 1.0994 -6.3116 C 0 0 0 0 0 0 -0.5137 2.5350 -6.1182 C 0 0 0 0 0 0 -1.8203 2.4813 -5.5686 O 0 0 0 0 0 0 -2.4833 3.6653 -5.3173 C 0 0 0 0 0 0 -1.9429 4.9457 -5.5891 C 0 0 0 0 0 0 -2.6786 6.1117 -5.3014 C 0 0 0 0 0 0 -3.9716 6.0251 -4.7361 C 0 0 0 0 0 0 -4.5109 4.7483 -4.4694 C 0 0 0 0 0 0 -3.7759 3.5777 -4.7504 C 0 0 0 0 0 0 -4.3833 2.2135 -4.4361 C 0 0 0 0 0 0 -3.6443 1.3898 -3.4641 N 0 0 0 0 0 0 -2.9302 1.8306 -2.4181 C 0 0 0 0 0 0 -2.8795 2.9751 -1.9659 O 0 0 0 0 0 0 -2.1820 0.6546 -1.7947 C 0 0 2 0 0 0 -2.6912 -0.3941 -2.6510 N 0 0 0 0 0 0 -3.4985 0.0642 -3.6096 C 0 0 0 0 0 0 -4.0129 -0.6449 -4.4703 O 0 0 0 0 0 0 -2.6610 0.4201 -0.3434 C 0 0 0 0 0 0 -0.6692 0.8540 -1.9362 C 0 0 0 0 0 0 0.3441 0.2708 -0.9747 C 0 0 0 0 0 0 0.1300 1.7678 -1.0337 C 0 0 0 0 0 0 -4.7799 7.2371 -4.4175 C 0 0 0 0 0 0 -5.9314 7.1942 -3.9869 O 0 0 0 0 0 0 -4.1341 8.6002 -4.6408 C 0 0 0 0 0 0 0.9817 1.0835 -6.7352 H 0 0 0 0 0 0 0.0036 0.5622 -5.3640 H 0 0 0 0 0 0 -0.6806 0.5519 -6.9868 H 0 0 0 0 0 0 -0.5241 3.0507 -7.0797 H 0 0 0 0 0 0 0.1597 3.0697 -5.4465 H 0 0 0 0 0 0 -0.9600 5.0626 -6.0180 H 0 0 0 0 0 0 -2.2287 7.0676 -5.5230 H 0 0 0 0 0 0 -5.4961 4.6674 -4.0313 H 0 0 0 0 0 0 -4.4828 1.6873 -5.3873 H 0 0 0 0 0 0 -5.3980 2.3406 -4.0586 H 0 0 0 0 0 0 -2.4244 -1.3619 -2.5765 H 0 0 0 0 0 0 -2.3344 1.2166 0.3253 H 0 0 0 0 0 0 -3.7501 0.3909 -0.2828 H 0 0 0 0 0 0 -2.2940 -0.5248 0.0561 H 0 0 0 0 0 0 -0.3545 0.8879 -2.9782 H 0 0 0 0 0 0 -0.0039 -0.2441 -0.0824 H 0 0 0 0 0 0 1.2670 -0.1198 -1.3989 H 0 0 0 0 0 0 -0.3786 2.2436 -0.1981 H 0 0 0 0 0 0 0.9067 2.3709 -1.4998 H 0 0 0 0 0 0 -3.9071 8.7438 -5.6965 H 0 0 0 0 0 0 -4.8129 9.3917 -4.3239 H 0 0 0 0 0 0 -3.2152 8.6835 -4.0615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 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 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 32 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 16 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 18 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 21 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 42 1 0 0 0 21 43 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 24 46 1 0 0 0 M END > ZINC03491115 > 14_S_15_12_19_18 > 12.6021 > 8.78252e-05 > 1 > 14_S_15_12_19_18 > 14_S_15_12_19_18 > ZINC03491115-378 $$$$ ZINC03505367 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.7547 8.3731 0.8761 C 0 0 0 0 0 0 -2.1758 7.2233 1.7847 C 0 0 0 0 0 0 -3.0286 7.4346 2.6458 O 0 0 0 0 0 0 -1.5243 5.8984 1.5758 C 0 0 0 0 0 0 -0.5944 5.6741 0.5348 C 0 0 0 0 0 0 0.0043 4.4101 0.3689 C 0 0 0 0 0 0 -0.3123 3.3402 1.2413 C 0 0 0 0 0 0 -1.2442 3.5633 2.2808 C 0 0 0 0 0 0 -1.8440 4.8299 2.4409 C 0 0 0 0 0 0 -1.6044 2.4345 3.2402 C 0 0 0 0 0 0 -0.5366 1.9583 4.1378 N 0 0 0 0 0 0 -0.5361 0.7086 4.6141 C 0 0 0 0 0 0 -1.4028 -0.1513 4.4514 O 0 0 0 0 0 0 0.7364 0.4814 5.4197 C 0 0 0 0 0 0 0.4425 0.1577 6.9023 C 0 0 0 0 0 0 1.7397 -0.0392 7.7089 C 0 0 0 0 0 0 2.6327 -1.1188 7.0736 C 0 0 0 0 0 0 2.9333 -0.8072 5.5975 C 0 0 0 0 0 0 1.6347 -0.6096 4.7936 C 0 0 0 0 0 0 1.3223 1.7958 5.2714 N 0 0 0 0 0 0 0.5720 2.6165 4.5326 C 0 0 0 0 0 0 0.8801 3.7828 4.3054 O 0 0 0 0 0 0 0.2403 2.0795 1.1434 O 0 0 0 0 0 0 1.2377 1.8566 0.1588 C 0 0 0 0 0 0 -2.0022 8.1474 -0.1605 H 0 0 0 0 0 0 -2.2754 9.2864 1.1633 H 0 0 0 0 0 0 -0.6826 8.5484 0.9592 H 0 0 0 0 0 0 -0.3225 6.4622 -0.1509 H 0 0 0 0 0 0 0.7092 4.2883 -0.4386 H 0 0 0 0 0 0 -2.5501 4.9882 3.2442 H 0 0 0 0 0 0 -2.4490 2.7378 3.8593 H 0 0 0 0 0 0 -1.9694 1.6076 2.6276 H 0 0 0 0 0 0 -0.1632 0.9438 7.3566 H 0 0 0 0 0 0 -0.1572 -0.7528 6.9613 H 0 0 0 0 0 0 1.4974 -0.3172 8.7354 H 0 0 0 0 0 0 2.2864 0.9024 7.7701 H 0 0 0 0 0 0 2.1394 -2.0893 7.1478 H 0 0 0 0 0 0 3.5651 -1.2070 7.6329 H 0 0 0 0 0 0 3.5184 -1.6173 5.1606 H 0 0 0 0 0 0 3.5533 0.0874 5.5283 H 0 0 0 0 0 0 1.0869 -1.5535 4.7604 H 0 0 0 0 0 0 1.8712 -0.3655 3.7563 H 0 0 0 0 0 0 2.1980 2.0712 5.6834 H 0 0 0 0 0 0 1.5943 0.8296 0.2358 H 0 0 0 0 0 0 2.0951 2.5152 0.3041 H 0 0 0 0 0 0 0.8409 1.9930 -0.8479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 6 7 1 0 0 0 6 29 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 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 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 41 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 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03505367 > 14.1726 > 7.92278e-05 > 1 > ZINC03505367-379 $$$$ ZINC03505745 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.5445 1.4125 0.0395 C 0 0 0 0 0 0 -0.2438 -0.0506 -0.0351 C 0 0 0 0 0 0 -0.2168 -0.8721 -1.1233 C 0 0 0 0 0 0 0.0713 -2.1955 -0.6867 C 0 0 0 0 0 0 0.2011 -2.1512 0.6828 C 0 0 0 0 0 0 0.0724 -0.8193 1.0792 N 0 0 0 0 0 0 0.1521 -0.3215 2.4498 C 0 0 0 0 0 0 1.1614 0.7867 2.6726 C 0 0 0 0 0 0 1.4580 -0.6083 3.1629 C 0 0 0 0 0 0 0.4405 -3.2511 1.6791 C 0 0 0 0 0 0 0.2081 -3.4317 -1.5026 C 0 0 0 0 0 0 0.5144 -4.5280 -1.0268 O 0 0 0 0 0 0 -0.0503 -3.2778 -3.0071 C 0 0 0 0 0 0 0.1144 -4.5585 -3.7011 N 0 0 0 0 0 0 -0.8544 -5.4654 -3.8368 C 0 0 0 0 0 0 -2.0354 -5.3369 -3.5132 O 0 0 0 0 0 0 -0.2536 -6.7186 -4.4743 C 0 0 0 0 0 0 -0.9159 -7.1151 -5.8017 C 0 0 0 0 0 0 -2.0538 -8.0707 -5.4144 C 0 0 0 0 0 0 -1.7204 -8.6111 -4.0123 C 0 0 0 0 0 0 -0.3863 -7.9734 -3.5998 C 0 0 0 0 0 0 1.1123 -6.2587 -4.6213 N 0 0 0 0 0 0 1.2890 -5.0237 -4.1460 C 0 0 0 0 0 0 2.3607 -4.4257 -4.1362 O 0 0 0 0 0 0 0.3738 1.9989 0.0574 H 0 0 0 0 0 0 -1.1235 1.7313 -0.8271 H 0 0 0 0 0 0 -1.1260 1.6553 0.9290 H 0 0 0 0 0 0 -0.3996 -0.5521 -2.1388 H 0 0 0 0 0 0 -0.7978 -0.3377 2.9805 H 0 0 0 0 0 0 1.7482 1.1391 1.8267 H 0 0 0 0 0 0 0.9209 1.5409 3.4187 H 0 0 0 0 0 0 1.4145 -0.7841 4.2356 H 0 0 0 0 0 0 2.2272 -1.1652 2.6309 H 0 0 0 0 0 0 -0.1297 -4.1435 1.4222 H 0 0 0 0 0 0 1.4952 -3.5248 1.7053 H 0 0 0 0 0 0 0.1339 -2.9733 2.6864 H 0 0 0 0 0 0 -1.0588 -2.8902 -3.1566 H 0 0 0 0 0 0 0.6392 -2.5360 -3.4122 H 0 0 0 0 0 0 -1.2856 -6.2577 -6.3670 H 0 0 0 0 0 0 -0.2001 -7.6380 -6.4372 H 0 0 0 0 0 0 -2.1659 -8.8729 -6.1448 H 0 0 0 0 0 0 -3.0016 -7.5305 -5.3809 H 0 0 0 0 0 0 -1.6641 -9.7002 -3.9958 H 0 0 0 0 0 0 -2.5052 -8.3185 -3.3124 H 0 0 0 0 0 0 0.4305 -8.6657 -3.8078 H 0 0 0 0 0 0 -0.3585 -7.7518 -2.5308 H 0 0 0 0 0 0 1.8633 -6.8175 -4.9917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 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 13 38 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 22 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 1 0 0 0 20 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 M END > ZINC03505745 > 13.47 > 9.08905e-05 > 1 > ZINC03505745-380 $$$$ ZINC03505751 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1923 -2.8976 -2.4303 C 0 0 0 0 0 0 -0.2020 -2.0782 -1.1505 C 0 0 0 0 0 0 -0.2086 -2.7601 0.0793 C 0 0 0 0 0 0 -0.2165 -2.0610 1.2998 C 0 0 0 0 0 0 -0.1994 -0.6433 1.2998 C 0 0 0 0 0 0 -0.1731 0.0547 0.0583 C 0 0 0 0 0 0 -0.2053 -0.6618 -1.1734 C 0 0 0 0 0 0 -0.2399 0.0692 -2.5188 C 0 0 0 0 0 0 -0.1325 1.5421 0.0554 C 0 0 0 0 0 0 -1.1157 2.2546 0.2700 O 0 0 0 0 0 0 1.2471 2.1582 -0.2049 C 0 0 0 0 0 0 1.1370 3.6032 -0.4166 N 0 0 0 0 0 0 1.2103 4.5116 0.5572 C 0 0 0 0 0 0 1.4846 4.3043 1.7396 O 0 0 0 0 0 0 0.8911 5.8820 -0.0415 C 0 0 0 0 0 0 2.0216 6.9075 0.1251 C 0 0 0 0 0 0 1.7311 7.6140 1.4571 C 0 0 0 0 0 0 0.2389 7.3900 1.7607 C 0 0 0 0 0 0 -0.3277 6.5604 0.5998 C 0 0 0 0 0 0 0.6708 5.4780 -1.4158 N 0 0 0 0 0 0 0.7969 4.1600 -1.5859 C 0 0 0 0 0 0 0.6277 3.5699 -2.6494 O 0 0 0 0 0 0 -0.2035 0.1336 2.6191 C 0 0 0 0 0 0 -0.2403 -2.8662 2.5882 C 0 0 0 0 0 0 -1.1550 -2.8228 -2.9362 H 0 0 0 0 0 0 0.5888 -2.5500 -3.1067 H 0 0 0 0 0 0 -0.0036 -3.9519 -2.2269 H 0 0 0 0 0 0 -0.2151 -3.8404 0.0858 H 0 0 0 0 0 0 0.7728 0.2689 -2.8690 H 0 0 0 0 0 0 -0.7526 -0.5091 -3.2858 H 0 0 0 0 0 0 -0.7764 1.0167 -2.4675 H 0 0 0 0 0 0 1.8934 1.9392 0.6458 H 0 0 0 0 0 0 1.7046 1.6825 -1.0725 H 0 0 0 0 0 0 3.0143 6.4536 0.1187 H 0 0 0 0 0 0 1.9925 7.6342 -0.6878 H 0 0 0 0 0 0 1.9830 8.6742 1.4089 H 0 0 0 0 0 0 2.3349 7.1751 2.2533 H 0 0 0 0 0 0 -0.3005 8.3306 1.8790 H 0 0 0 0 0 0 0.1356 6.8395 2.6975 H 0 0 0 0 0 0 -0.8134 7.2209 -0.1195 H 0 0 0 0 0 0 -1.0799 5.8472 0.9434 H 0 0 0 0 0 0 0.3978 6.1050 -2.1548 H 0 0 0 0 0 0 -0.2190 -0.4954 3.5060 H 0 0 0 0 0 0 0.6829 0.7642 2.6947 H 0 0 0 0 0 0 -1.0833 0.7761 2.6737 H 0 0 0 0 0 0 -1.1307 -2.6284 3.1706 H 0 0 0 0 0 0 -0.2536 -3.9383 2.3906 H 0 0 0 0 0 0 0.6437 -2.6530 3.1894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 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 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 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 40 1 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 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 24 48 1 0 0 0 M END > ZINC03505751 > 13.7385 > 8.29917e-05 > 1 > ZINC03505751-381 $$$$ ZINC03516421 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.3871 5.9108 -2.6268 C 0 0 0 0 0 0 -0.9768 5.9190 -3.2183 C 0 0 0 0 0 0 -0.0836 5.4224 -2.2342 O 0 0 0 0 0 0 1.2398 5.2382 -2.5790 C 0 0 0 0 0 0 1.7958 5.6381 -3.8185 C 0 0 0 0 0 0 3.1556 5.4074 -4.1037 C 0 0 0 0 0 0 3.9916 4.7734 -3.1561 C 0 0 0 0 0 0 3.4381 4.3825 -1.9178 C 0 0 0 0 0 0 2.0760 4.6084 -1.6290 C 0 0 0 0 0 0 1.5095 4.1692 -0.2831 C 0 0 0 0 0 0 0.4871 3.1073 -0.3017 N 0 0 0 0 0 0 -0.4175 2.9993 0.6774 C 0 0 0 0 0 0 -0.4873 3.6742 1.7054 O 0 0 0 0 0 0 -1.3925 1.8800 0.3361 C 0 0 0 0 0 0 -1.3528 0.7318 1.3701 C 0 0 0 0 0 0 -2.3209 -0.4055 0.9936 C 0 0 0 0 0 0 -3.7541 0.1212 0.8068 C 0 0 0 0 0 0 -3.8070 1.2651 -0.2203 C 0 0 0 0 0 0 -2.8372 2.3997 0.1589 C 0 0 0 0 0 0 -0.8183 1.4730 -0.9278 N 0 0 0 0 0 0 0.2560 2.1911 -1.2636 C 0 0 0 0 0 0 0.9058 1.9860 -2.2846 O 0 0 0 0 0 0 5.4346 4.5094 -3.4236 C 0 0 0 0 0 0 6.1991 4.0078 -2.6006 O 0 0 0 0 0 0 5.9830 4.8848 -4.7959 C 0 0 0 0 0 0 -3.1125 6.3001 -3.3411 H 0 0 0 0 0 0 -2.6897 4.8989 -2.3589 H 0 0 0 0 0 0 -2.4362 6.5256 -1.7279 H 0 0 0 0 0 0 -0.7005 6.9356 -3.5021 H 0 0 0 0 0 0 -0.9511 5.2923 -4.1112 H 0 0 0 0 0 0 1.1974 6.1249 -4.5726 H 0 0 0 0 0 0 3.5377 5.7255 -5.0618 H 0 0 0 0 0 0 4.0652 3.8945 -1.1846 H 0 0 0 0 0 0 1.1018 5.0649 0.1898 H 0 0 0 0 0 0 2.3219 3.8374 0.3639 H 0 0 0 0 0 0 -0.3395 0.3397 1.4733 H 0 0 0 0 0 0 -1.6237 1.1214 2.3534 H 0 0 0 0 0 0 -2.3074 -1.1732 1.7682 H 0 0 0 0 0 0 -1.9847 -0.8923 0.0774 H 0 0 0 0 0 0 -4.1401 0.4738 1.7647 H 0 0 0 0 0 0 -4.4114 -0.6911 0.4936 H 0 0 0 0 0 0 -4.8234 1.6551 -0.2872 H 0 0 0 0 0 0 -3.5622 0.8823 -1.2117 H 0 0 0 0 0 0 -3.1722 2.8610 1.0900 H 0 0 0 0 0 0 -2.8732 3.1884 -0.5940 H 0 0 0 0 0 0 -1.1764 0.7212 -1.4926 H 0 0 0 0 0 0 5.9031 5.9596 -4.9550 H 0 0 0 0 0 0 7.0333 4.6033 -4.8685 H 0 0 0 0 0 0 5.4328 4.3643 -5.5790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 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 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 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 10 35 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 20 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 18 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 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC03516421 > 11.8204 > 0.000117026 > 1 > ZINC03516421-382 $$$$ ZINC03516721 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.0342 -2.4260 -4.5399 C 0 0 0 0 0 0 8.0292 -1.2579 -4.4098 C 0 0 0 0 0 0 9.4646 -1.7961 -4.5220 C 0 0 0 0 0 0 7.7917 -0.1343 -5.4565 C 0 0 0 0 0 0 6.7045 0.9372 -5.1574 C 0 0 2 0 0 0 6.9677 1.7026 -3.8642 C 0 0 0 0 0 0 7.9681 2.3887 -3.6595 O 0 0 0 0 0 0 5.9414 1.5042 -3.0301 N 0 0 0 0 0 0 5.0194 0.6992 -3.5813 C 0 0 0 0 0 0 3.9724 0.3241 -3.0636 O 0 0 0 0 0 0 5.4194 0.3638 -4.8102 N 0 0 0 0 0 0 5.8418 2.0845 -1.6838 C 0 0 0 0 0 0 5.1637 3.4579 -1.6151 C 0 0 0 0 0 0 4.6818 4.1074 -2.6969 C 0 0 0 0 0 0 4.0309 5.4326 -2.6181 C 0 0 0 0 0 0 3.6008 6.0037 -3.6173 O 0 0 0 0 0 0 3.9347 5.9850 -1.3752 O 0 0 0 0 0 0 4.4076 5.3684 -0.2386 C 0 0 0 0 0 0 5.0369 4.0950 -0.2908 C 0 0 0 0 0 0 5.5102 3.4937 0.9038 C 0 0 0 0 0 0 5.3424 4.1813 2.1174 C 0 0 0 0 0 0 4.7275 5.4239 2.1626 C 0 0 0 0 0 0 4.2502 6.0400 0.9948 C 0 0 0 0 0 0 4.6615 5.9606 3.5659 C 0 0 0 0 0 0 5.5160 4.9608 4.3819 C 0 0 0 0 0 0 5.7681 3.7242 3.4857 C 0 0 0 0 0 0 6.5504 1.9140 -6.3399 C 0 0 0 0 0 0 7.0674 -2.8688 -5.5360 H 0 0 0 0 0 0 7.2660 -3.2162 -3.8247 H 0 0 0 0 0 0 6.0068 -2.1247 -4.3447 H 0 0 0 0 0 0 7.9355 -0.8455 -3.4047 H 0 0 0 0 0 0 10.1984 -1.0056 -4.3596 H 0 0 0 0 0 0 9.6571 -2.5697 -3.7776 H 0 0 0 0 0 0 9.6538 -2.2282 -5.5054 H 0 0 0 0 0 0 7.5960 -0.5914 -6.4273 H 0 0 0 0 0 0 8.7295 0.4083 -5.5933 H 0 0 0 0 0 0 4.8917 -0.2480 -5.4115 H 0 0 0 0 0 0 6.8449 2.1694 -1.2616 H 0 0 0 0 0 0 5.2951 1.3930 -1.0399 H 0 0 0 0 0 0 4.7499 3.6846 -3.6856 H 0 0 0 0 0 0 5.9927 2.5285 0.9048 H 0 0 0 0 0 0 3.7719 7.0077 1.0352 H 0 0 0 0 0 0 3.6242 5.9627 3.9025 H 0 0 0 0 0 0 5.0494 6.9783 3.6231 H 0 0 0 0 0 0 6.4779 5.4292 4.5941 H 0 0 0 0 0 0 5.0686 4.7050 5.3428 H 0 0 0 0 0 0 6.8134 3.4133 3.4958 H 0 0 0 0 0 0 5.1494 2.8800 3.7921 H 0 0 0 0 0 0 7.5040 2.3846 -6.5847 H 0 0 0 0 0 0 6.1972 1.4031 -7.2358 H 0 0 0 0 0 0 5.8440 2.7158 -6.1176 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 4 36 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 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 19 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 17 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 41 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 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 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03516721 > 5_R_11_6_4_27 > 24.5293 > 5.26723e-05 > 1 > 5_R_11_6_4_27 > 5_R_11_6_4_27 > ZINC03516721-383 $$$$ ZINC03516722 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.1627 -5.5501 0.9161 C 0 0 0 0 0 0 -3.6998 -4.8901 2.0793 O 0 0 0 0 0 0 -3.2627 -5.6240 3.1180 C 0 0 0 0 0 0 -3.2344 -6.8554 3.1414 O 0 0 0 0 0 0 -2.8095 -4.8006 4.2361 C 0 0 0 0 0 0 -2.2721 -5.1511 5.4444 C 0 0 0 0 0 0 -2.0003 -3.9381 6.1385 C 0 0 0 0 0 0 -2.3887 -2.9252 5.3079 C 0 0 0 0 0 0 -2.8951 -3.4428 4.1516 O 0 0 0 0 0 0 -2.3723 -1.4292 5.4263 C 0 0 0 0 0 0 -2.6717 -0.7492 4.1632 N 0 0 0 0 0 0 -1.8420 -0.7304 3.1149 C 0 0 0 0 0 0 -0.6617 -1.0816 3.1017 O 0 0 0 0 0 0 -2.6029 -0.2279 1.8880 C 0 0 0 0 0 0 -2.0656 1.1317 1.3614 C 0 0 0 0 0 0 -0.6570 1.1775 0.7298 C 0 0 0 0 0 0 -0.4334 0.3827 -0.5715 C 0 0 0 0 0 0 -1.5599 0.4865 -1.6192 C 0 0 0 0 0 0 -2.4952 -0.7377 -1.6812 C 0 0 0 0 0 0 -3.4414 -0.9409 -0.4820 C 0 0 0 0 0 0 -2.7347 -1.3508 0.8272 C 0 0 0 0 0 0 -3.8909 -0.0100 2.5191 N 0 0 0 0 0 0 -3.9015 -0.3511 3.8093 C 0 0 0 0 0 0 -4.8953 -0.3047 4.5288 O 0 0 0 0 0 0 -5.0167 -6.1887 1.1457 H 0 0 0 0 0 0 -4.4744 -4.8167 0.1726 H 0 0 0 0 0 0 -3.3750 -6.1656 0.4794 H 0 0 0 0 0 0 -2.0942 -6.1634 5.7776 H 0 0 0 0 0 0 -1.5687 -3.8212 7.1220 H 0 0 0 0 0 0 -1.3896 -1.1062 5.7724 H 0 0 0 0 0 0 -3.0761 -1.1190 6.2002 H 0 0 0 0 0 0 -2.7846 1.5683 0.6699 H 0 0 0 0 0 0 -2.0482 1.8320 2.1986 H 0 0 0 0 0 0 0.0924 0.8752 1.4624 H 0 0 0 0 0 0 -0.4357 2.2242 0.5170 H 0 0 0 0 0 0 -0.2030 -0.6591 -0.3533 H 0 0 0 0 0 0 0.4849 0.7636 -1.0210 H 0 0 0 0 0 0 -2.1268 1.4106 -1.5061 H 0 0 0 0 0 0 -1.0864 0.5701 -2.5986 H 0 0 0 0 0 0 -3.1114 -0.6377 -2.5759 H 0 0 0 0 0 0 -1.9050 -1.6414 -1.8402 H 0 0 0 0 0 0 -4.0753 -0.0662 -0.3380 H 0 0 0 0 0 0 -4.1289 -1.7443 -0.7500 H 0 0 0 0 0 0 -3.2993 -2.1734 1.2715 H 0 0 0 0 0 0 -1.7659 -1.8018 0.6160 H 0 0 0 0 0 0 -4.7151 0.2921 2.0266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 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 1 0 0 0 20 42 1 0 0 0 20 43 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 24 2 0 0 0 M END > ZINC03516722 > 7.10016 > 9.00608e-05 > 1 > ZINC03516722-384 $$$$ ZINC03518026 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.7257 1.6752 0.3537 C 0 0 0 0 0 0 -3.7332 2.1792 1.4146 C 0 0 0 0 0 0 -4.3595 2.0888 2.8144 C 0 0 0 0 0 0 -2.3874 1.4199 1.3748 C 0 0 0 0 0 0 -1.5716 1.5547 0.0666 C 0 0 1 0 0 0 -2.1535 1.2757 -0.8116 H 0 0 0 0 0 0 -0.9348 2.9207 -0.1481 C 0 0 0 0 0 0 -1.5622 3.9723 -0.2595 O 0 0 0 0 0 0 0.3924 2.7695 -0.2122 N 0 0 0 0 0 0 0.7414 1.4834 -0.0530 C 0 0 0 0 0 0 1.8802 1.0281 -0.0611 O 0 0 0 0 0 0 -0.3637 0.7545 0.1125 N 0 0 0 0 0 0 1.3451 3.8702 -0.4159 C 0 0 0 0 0 0 1.6851 4.1784 -1.8787 C 0 0 0 0 0 0 1.1636 3.5019 -2.9250 C 0 0 0 0 0 0 1.4992 3.8091 -4.3319 C 0 0 0 0 0 0 1.0112 3.1791 -5.2670 O 0 0 0 0 0 0 2.3802 4.8301 -4.5334 O 0 0 0 0 0 0 2.9426 5.5532 -3.5055 C 0 0 0 0 0 0 2.6344 5.2755 -2.1459 C 0 0 0 0 0 0 3.2358 6.0441 -1.1163 C 0 0 0 0 0 0 4.1280 7.0690 -1.4731 C 0 0 0 0 0 0 4.4251 7.3357 -2.8015 C 0 0 0 0 0 0 3.8437 6.5894 -3.8390 C 0 0 0 0 0 0 5.4015 8.4717 -2.9355 C 0 0 0 0 0 0 5.5213 9.0246 -1.4948 C 0 0 0 0 0 0 4.8674 7.9926 -0.5443 C 0 0 0 0 0 0 -4.3620 1.8533 -0.6581 H 0 0 0 0 0 0 -4.9184 0.6072 0.4598 H 0 0 0 0 0 0 -5.6824 2.1923 0.4375 H 0 0 0 0 0 0 -3.5489 3.2369 1.2217 H 0 0 0 0 0 0 -3.6904 2.4935 3.5746 H 0 0 0 0 0 0 -5.2890 2.6569 2.8676 H 0 0 0 0 0 0 -4.5862 1.0571 3.0858 H 0 0 0 0 0 0 -2.5753 0.3632 1.5693 H 0 0 0 0 0 0 -1.7703 1.7647 2.2069 H 0 0 0 0 0 0 -0.3492 -0.2452 0.2365 H 0 0 0 0 0 0 0.9438 4.7742 0.0462 H 0 0 0 0 0 0 2.2705 3.6393 0.1153 H 0 0 0 0 0 0 0.4666 2.6927 -2.7826 H 0 0 0 0 0 0 3.0273 5.8636 -0.0731 H 0 0 0 0 0 0 4.0784 6.8007 -4.8719 H 0 0 0 0 0 0 6.3568 8.0856 -3.2928 H 0 0 0 0 0 0 5.0441 9.2249 -3.6386 H 0 0 0 0 0 0 4.9485 9.9511 -1.4372 H 0 0 0 0 0 0 6.5472 9.2677 -1.2170 H 0 0 0 0 0 0 4.1931 8.4615 0.1732 H 0 0 0 0 0 0 5.6209 7.4253 0.0033 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 4 36 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 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 20 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 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 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 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 M END > ZINC03518026 > 5_S_12_7_4_6 > 18.897 > 7.52231e-05 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC03518026-385 $$$$ ZINC03521990 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.3922 -4.9021 -9.8581 C 0 0 0 0 0 0 0.2839 -5.3481 -8.5143 O 0 0 0 0 0 0 0.2082 -4.3998 -7.5172 C 0 0 0 0 0 0 0.2251 -3.0051 -7.7425 C 0 0 0 0 0 0 0.1422 -2.1127 -6.6588 C 0 0 0 0 0 0 0.0348 -2.5858 -5.3298 C 0 0 0 0 0 0 0.0249 -3.9859 -5.0892 C 0 0 0 0 0 0 0.1090 -4.8715 -6.1950 C 0 0 0 0 0 0 -0.0969 -4.4328 -3.7880 O 0 0 0 0 0 0 -0.0146 -5.8264 -3.5288 C 0 0 0 0 0 0 -0.0138 -1.6010 -4.2065 C 0 0 0 0 0 0 0.5277 -1.7728 -3.1117 O 0 0 0 0 0 0 -0.8005 -0.3051 -4.4651 C 0 0 0 0 0 0 -1.0693 0.4000 -3.2080 N 0 0 0 0 0 0 -0.2667 1.3250 -2.6788 C 0 0 0 0 0 0 0.7341 1.8179 -3.1995 O 0 0 0 0 0 0 -0.7934 1.7014 -1.2953 C 0 0 0 0 0 0 0.2218 1.2937 -0.2036 C 0 0 0 0 0 0 -0.2183 1.5851 1.2435 C 0 0 0 0 0 0 -0.1281 3.0779 1.6004 C 0 0 0 0 0 0 -1.3681 3.9222 1.2556 C 0 0 0 0 0 0 -2.0989 3.5841 -0.0566 C 0 0 0 0 0 0 -1.1938 3.1996 -1.2454 C 0 0 0 0 0 0 -1.9564 0.8304 -1.2735 N 0 0 0 0 0 0 -2.0691 0.0867 -2.3752 C 0 0 0 0 0 0 -2.9547 -0.7382 -2.5786 O 0 0 0 0 0 0 -0.4762 -4.3117 -10.1535 H 0 0 0 0 0 0 1.2988 -4.3153 -10.0116 H 0 0 0 0 0 0 0.4434 -5.7661 -10.5206 H 0 0 0 0 0 0 0.3068 -2.5932 -8.7368 H 0 0 0 0 0 0 0.1778 -1.0543 -6.8681 H 0 0 0 0 0 0 0.0949 -5.9414 -6.0590 H 0 0 0 0 0 0 -0.0718 -5.9937 -2.4534 H 0 0 0 0 0 0 -0.8422 -6.3670 -3.9898 H 0 0 0 0 0 0 0.9317 -6.2429 -3.8766 H 0 0 0 0 0 0 -1.7383 -0.5459 -4.9679 H 0 0 0 0 0 0 -0.2310 0.3375 -5.1368 H 0 0 0 0 0 0 0.4299 0.2251 -0.2928 H 0 0 0 0 0 0 1.1802 1.7804 -0.3949 H 0 0 0 0 0 0 -1.2123 1.1875 1.4505 H 0 0 0 0 0 0 0.4586 1.0428 1.9051 H 0 0 0 0 0 0 0.7528 3.5124 1.1254 H 0 0 0 0 0 0 0.0540 3.1749 2.6718 H 0 0 0 0 0 0 -1.0656 4.9703 1.2352 H 0 0 0 0 0 0 -2.0878 3.8480 2.0722 H 0 0 0 0 0 0 -2.6880 4.4581 -0.3379 H 0 0 0 0 0 0 -2.8372 2.8051 0.1305 H 0 0 0 0 0 0 -0.3019 3.8287 -1.2566 H 0 0 0 0 0 0 -1.7285 3.4504 -2.1636 H 0 0 0 0 0 0 -2.5825 0.7518 -0.4895 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 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 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 13 37 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 24 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 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 23 1 0 0 0 22 46 1 0 0 0 22 47 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 25 26 2 0 0 0 M END > ZINC03521990 > 14.0419 > 8.3663e-05 > 1 > ZINC03521990-386 $$$$ ZINC03522029 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4400 0.9535 2.0438 C 0 0 0 0 0 0 -0.6389 1.4497 1.0584 C 0 0 1 0 0 0 -0.6357 2.5380 1.1386 H 0 0 0 0 0 0 -0.2494 1.1222 -0.3986 C 0 0 0 0 0 0 -1.2551 1.7161 -1.3977 C 0 0 0 0 0 0 -2.6852 1.2388 -1.1059 C 0 0 0 0 0 0 -3.0934 1.5451 0.3468 C 0 0 0 0 0 0 -2.0923 0.9825 1.3886 C 0 0 1 0 0 0 -2.2607 -0.5306 1.5857 C 0 0 0 0 0 0 -2.0415 -1.3879 0.7293 O 0 0 0 0 0 0 -2.6804 -0.7540 2.8323 N 0 0 0 0 0 0 -2.8260 0.3886 3.5126 C 0 0 0 0 0 0 -3.2017 0.5019 4.6757 O 0 0 0 0 0 0 -2.4789 1.4058 2.7224 N 0 0 0 0 0 0 -3.0863 -2.0697 3.3366 C 0 0 0 0 0 0 -4.5425 -2.3769 2.9492 C 0 0 0 0 0 0 -5.2655 -1.4667 2.5368 O 0 0 0 0 0 0 -4.9854 -3.7965 3.0983 C 0 0 0 0 0 0 -4.5240 -4.5517 4.2021 C 0 0 0 0 0 0 -4.9427 -5.8797 4.3990 C 0 0 0 0 0 0 -5.8435 -6.4824 3.4925 C 0 0 0 0 0 0 -6.3091 -5.7295 2.3984 C 0 0 0 0 0 0 -5.8976 -4.3883 2.1840 C 0 0 0 0 0 0 -6.3266 -3.6441 1.1024 O 0 0 0 0 0 0 -7.3046 -4.1950 0.2328 C 0 0 0 0 0 0 -6.3079 -7.7751 3.6036 O 0 0 0 0 0 0 -5.8604 -8.5572 4.7012 C 0 0 0 0 0 0 1.4125 1.3829 1.8014 H 0 0 0 0 0 0 0.2135 1.2383 3.0715 H 0 0 0 0 0 0 0.5500 -0.1310 2.0124 H 0 0 0 0 0 0 -0.1844 0.0425 -0.5414 H 0 0 0 0 0 0 0.7448 1.5147 -0.6161 H 0 0 0 0 0 0 -1.2160 2.8055 -1.3548 H 0 0 0 0 0 0 -0.9738 1.4394 -2.4146 H 0 0 0 0 0 0 -3.3832 1.7165 -1.7944 H 0 0 0 0 0 0 -2.7601 0.1676 -1.2987 H 0 0 0 0 0 0 -3.1785 2.6254 0.4687 H 0 0 0 0 0 0 -4.0934 1.1443 0.5263 H 0 0 0 0 0 0 -2.5169 2.3668 3.0189 H 0 0 0 0 0 0 -2.4335 -2.8454 2.9337 H 0 0 0 0 0 0 -2.9856 -2.0969 4.4217 H 0 0 0 0 0 0 -3.8505 -4.1185 4.9260 H 0 0 0 0 0 0 -4.5622 -6.4121 5.2573 H 0 0 0 0 0 0 -6.9924 -6.2211 1.7240 H 0 0 0 0 0 0 -7.5647 -3.4567 -0.5256 H 0 0 0 0 0 0 -6.9262 -5.0777 -0.2841 H 0 0 0 0 0 0 -8.2189 -4.4509 0.7699 H 0 0 0 0 0 0 -4.7780 -8.6913 4.6802 H 0 0 0 0 0 0 -6.1521 -8.1118 5.6533 H 0 0 0 0 0 0 -6.3156 -9.5460 4.6473 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 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 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 26 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03522029 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 7.94145 > 7.31124e-05 > 1 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > ZINC03522029-387 $$$$ ZINC03522030 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.1763 3.4651 2.5176 C 0 0 0 0 0 0 -1.1585 3.1267 1.4067 C 0 0 2 0 0 0 -0.2549 3.7012 1.6217 H 0 0 0 0 0 0 -1.6971 3.6088 0.0409 C 0 0 0 0 0 0 -0.7002 3.3494 -1.0995 C 0 0 0 0 0 0 -0.3099 1.8668 -1.1740 C 0 0 0 0 0 0 0.2480 1.3820 0.1741 C 0 0 0 0 0 0 -0.7456 1.6235 1.3356 C 0 0 1 0 0 0 -0.1812 1.0794 2.6468 C 0 0 0 0 0 0 0.8434 1.4911 3.1909 O 0 0 0 0 0 0 -0.9749 0.0962 3.0757 N 0 0 0 0 0 0 -2.0098 -0.0948 2.2469 C 0 0 0 0 0 0 -2.9107 -0.9172 2.3844 O 0 0 0 0 0 0 -1.9019 0.7525 1.2216 N 0 0 0 0 0 0 -0.8177 -0.5802 4.3670 C 0 0 0 0 0 0 -1.4910 0.2231 5.4919 C 0 0 0 0 0 0 -2.2889 1.1185 5.2057 O 0 0 0 0 0 0 -1.1139 -0.1463 6.8897 C 0 0 0 0 0 0 -0.9186 -1.5092 7.2147 C 0 0 0 0 0 0 -0.5968 -1.9036 8.5256 C 0 0 0 0 0 0 -0.4688 -0.9360 9.5474 C 0 0 0 0 0 0 -0.6704 0.4195 9.2264 C 0 0 0 0 0 0 -0.9960 0.8357 7.9093 C 0 0 0 0 0 0 -1.1733 2.1634 7.5723 O 0 0 0 0 0 0 -1.1501 3.1426 8.6002 C 0 0 0 0 0 0 -0.1564 -1.2274 10.8575 O 0 0 0 0 0 0 0.0458 -2.5872 11.2130 C 0 0 0 0 0 0 -3.1143 2.9233 2.3935 H 0 0 0 0 0 0 -1.7886 3.2311 3.5098 H 0 0 0 0 0 0 -2.4132 4.5292 2.5187 H 0 0 0 0 0 0 -1.9182 4.6761 0.0858 H 0 0 0 0 0 0 -2.6432 3.1141 -0.1827 H 0 0 0 0 0 0 0.1935 3.9571 -0.9490 H 0 0 0 0 0 0 -1.1308 3.6691 -2.0494 H 0 0 0 0 0 0 0.4342 1.7189 -1.9577 H 0 0 0 0 0 0 -1.1764 1.2684 -1.4581 H 0 0 0 0 0 0 0.5126 0.3254 0.1053 H 0 0 0 0 0 0 1.1813 1.9089 0.3827 H 0 0 0 0 0 0 -2.5828 0.8203 0.4840 H 0 0 0 0 0 0 -1.2595 -1.5757 4.3191 H 0 0 0 0 0 0 0.2406 -0.7090 4.5982 H 0 0 0 0 0 0 -1.0274 -2.2775 6.4641 H 0 0 0 0 0 0 -0.4590 -2.9559 8.7221 H 0 0 0 0 0 0 -0.5612 1.1319 10.0287 H 0 0 0 0 0 0 -1.9098 2.9454 9.3578 H 0 0 0 0 0 0 -0.1693 3.2000 9.0739 H 0 0 0 0 0 0 -1.3635 4.1199 8.1675 H 0 0 0 0 0 0 -0.8516 -3.1825 11.0391 H 0 0 0 0 0 0 0.8818 -3.0228 10.6641 H 0 0 0 0 0 0 0.2814 -2.6499 12.2753 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 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 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 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 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 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 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 26 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03522030 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 9.09148 > 8.13003e-05 > 1 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > ZINC03522030-388 $$$$ ZINC03522078 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.7852 -1.6811 1.6279 C 0 0 0 0 0 0 -8.0168 -0.9441 2.5677 O 0 0 0 0 0 0 -6.7560 -0.5298 2.1964 C 0 0 0 0 0 0 -6.1742 -0.7844 0.9341 C 0 0 0 0 0 0 -4.8786 -0.3195 0.6460 C 0 0 0 0 0 0 -4.1363 0.4127 1.6022 C 0 0 0 0 0 0 -4.7068 0.6686 2.8778 C 0 0 0 0 0 0 -6.0154 0.1921 3.1509 C 0 0 0 0 0 0 -3.9762 1.3991 3.7945 O 0 0 0 0 0 0 -4.4982 1.5801 5.1025 C 0 0 0 0 0 0 -2.7492 0.8553 1.2659 C 0 0 0 0 0 0 -1.8132 0.8657 2.0690 O 0 0 0 0 0 0 -2.5131 1.3293 -0.1780 C 0 0 0 0 0 0 -1.2352 2.0397 -0.2903 N 0 0 0 0 0 0 -1.0665 3.3254 0.0231 C 0 0 0 0 0 0 -1.9518 4.1282 0.3153 O 0 0 0 0 0 0 0.4196 3.6572 -0.0623 C 0 0 2 0 0 0 0.5879 4.3845 -0.8575 H 0 0 0 0 0 0 0.9044 2.3544 -0.4811 N 0 0 0 0 0 0 -0.0688 1.4475 -0.5722 C 0 0 0 0 0 0 0.0961 0.2715 -0.8819 O 0 0 0 0 0 0 1.0574 4.1231 1.2763 C 0 0 0 0 0 0 0.6156 5.5520 1.6740 C 0 0 0 0 0 0 1.2504 6.0068 2.9979 C 0 0 0 0 0 0 2.7814 5.9252 2.9389 C 0 0 0 0 0 0 3.2360 4.5083 2.5647 C 0 0 0 0 0 0 2.6039 4.0493 1.2406 C 0 0 0 0 0 0 -8.9797 -1.0977 0.7270 H 0 0 0 0 0 0 -8.2926 -2.6154 1.3555 H 0 0 0 0 0 0 -9.7485 -1.9339 2.0707 H 0 0 0 0 0 0 -6.6981 -1.3392 0.1709 H 0 0 0 0 0 0 -4.4591 -0.5499 -0.3215 H 0 0 0 0 0 0 -6.4906 0.3723 4.1022 H 0 0 0 0 0 0 -3.7713 2.1246 5.7050 H 0 0 0 0 0 0 -5.4174 2.1668 5.0870 H 0 0 0 0 0 0 -4.6837 0.6246 5.5949 H 0 0 0 0 0 0 -3.3342 1.9794 -0.4834 H 0 0 0 0 0 0 -2.5180 0.4694 -0.8480 H 0 0 0 0 0 0 1.8755 2.1359 -0.6317 H 0 0 0 0 0 0 0.7149 3.4468 2.0633 H 0 0 0 0 0 0 0.8822 6.2549 0.8836 H 0 0 0 0 0 0 -0.4681 5.6076 1.7767 H 0 0 0 0 0 0 0.8800 5.3840 3.8136 H 0 0 0 0 0 0 0.9409 7.0273 3.2267 H 0 0 0 0 0 0 3.2073 6.2119 3.9013 H 0 0 0 0 0 0 3.1610 6.6403 2.2077 H 0 0 0 0 0 0 2.9622 3.8141 3.3607 H 0 0 0 0 0 0 4.3236 4.4753 2.4895 H 0 0 0 0 0 0 2.9368 3.0310 1.0391 H 0 0 0 0 0 0 2.9830 4.6655 0.4241 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 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 13 38 1 0 0 0 14 20 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 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 22 27 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 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 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 M END > ZINC03522078 > 17_R_19_15_22_18 > 5.57428 > 8.43989e-05 > 1 > 17_R_19_15_22_18 > 17_R_19_15_22_18 > ZINC03522078-389 $$$$ ZINC03527644 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.6697 5.4959 -0.4165 C 0 0 0 0 0 0 2.5473 4.0115 -0.1401 C 0 0 0 0 0 0 3.5573 3.3376 0.5684 C 0 0 0 0 0 0 3.4393 1.9594 0.8153 C 0 0 0 0 0 0 2.3129 1.2366 0.3654 C 0 0 0 0 0 0 1.2769 1.9112 -0.3460 C 0 0 0 0 0 0 1.4195 3.2998 -0.5929 C 0 0 0 0 0 0 0.0690 1.2002 -0.8788 C 0 0 0 0 0 0 0.0578 0.0090 -1.1995 O 0 0 0 0 0 0 -1.2273 2.0202 -0.9952 C 0 0 0 0 0 0 -2.3846 1.1433 -1.2015 N 0 0 0 0 0 0 -3.0118 0.4920 -0.2204 C 0 0 0 0 0 0 -2.7997 0.5993 0.9873 O 0 0 0 0 0 0 -4.0579 -0.4364 -0.8340 C 0 0 0 0 0 0 -5.4861 -0.0359 -0.3787 C 0 0 0 0 0 0 -6.6238 -0.6271 -1.2368 C 0 0 0 0 0 0 -7.0902 -2.0405 -0.8431 C 0 0 0 0 0 0 -6.0034 -3.0327 -0.3918 C 0 0 0 0 0 0 -4.6689 -2.9495 -1.1507 C 0 0 0 0 0 0 -3.7050 -1.9128 -0.5433 C 0 0 0 0 0 0 -3.8252 -0.1127 -2.2313 N 0 0 0 0 0 0 -2.8477 0.7789 -2.4031 C 0 0 0 0 0 0 -2.4578 1.1911 -3.4914 O 0 0 0 0 0 0 2.2536 -0.2499 0.6894 C 0 0 0 0 0 0 2.0929 6.0633 0.3142 H 0 0 0 0 0 0 3.7087 5.8219 -0.3610 H 0 0 0 0 0 0 2.2961 5.7356 -1.4124 H 0 0 0 0 0 0 4.4275 3.8707 0.9233 H 0 0 0 0 0 0 4.2264 1.4573 1.3591 H 0 0 0 0 0 0 0.6684 3.8423 -1.1468 H 0 0 0 0 0 0 -1.3636 2.6128 -0.0894 H 0 0 0 0 0 0 -1.1397 2.7184 -1.8279 H 0 0 0 0 0 0 -5.6340 -0.2958 0.6709 H 0 0 0 0 0 0 -5.5740 1.0517 -0.4160 H 0 0 0 0 0 0 -6.3533 -0.6158 -2.2921 H 0 0 0 0 0 0 -7.4888 0.0341 -1.1687 H 0 0 0 0 0 0 -7.6317 -2.4658 -1.6894 H 0 0 0 0 0 0 -7.8271 -1.9624 -0.0423 H 0 0 0 0 0 0 -6.4077 -4.0406 -0.4971 H 0 0 0 0 0 0 -5.8217 -2.9134 0.6773 H 0 0 0 0 0 0 -4.8287 -2.7764 -2.2153 H 0 0 0 0 0 0 -4.1847 -3.9245 -1.0811 H 0 0 0 0 0 0 -2.6987 -2.1177 -0.9152 H 0 0 0 0 0 0 -3.6403 -2.0682 0.5355 H 0 0 0 0 0 0 -4.3121 -0.5501 -2.9959 H 0 0 0 0 0 0 2.3658 -0.8427 -0.2190 H 0 0 0 0 0 0 3.0473 -0.5432 1.3766 H 0 0 0 0 0 0 1.3038 -0.5087 1.1586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 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 1 0 0 0 19 41 1 0 0 0 19 42 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 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC03527644 > 5.72988 > 9.00048e-05 > 1 > ZINC03527644-390 $$$$ ZINC03527667 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.8314 3.7638 7.7979 C 0 0 0 0 0 0 6.2034 3.3678 6.3839 C 0 0 0 0 0 0 7.3903 2.6560 6.1369 C 0 0 0 0 0 0 7.7315 2.2977 4.8217 C 0 0 0 0 0 0 6.8935 2.6382 3.7377 C 0 0 0 0 0 0 5.6820 3.3516 3.9768 C 0 0 0 0 0 0 5.3604 3.7121 5.3094 C 0 0 0 0 0 0 4.7620 3.7723 2.8705 C 0 0 0 0 0 0 5.1350 4.0092 1.7186 O 0 0 0 0 0 0 3.2663 3.8801 3.2121 C 0 0 0 0 0 0 2.4554 3.9515 1.9922 N 0 0 0 0 0 0 2.1065 2.8882 1.2655 C 0 0 0 0 0 0 2.3170 1.7101 1.5560 O 0 0 0 0 0 0 1.4018 3.3742 -0.0087 C 0 0 1 0 0 0 2.2103 3.0286 -1.2858 C 0 0 0 0 0 0 2.0841 1.5498 -1.6962 C 0 0 0 0 0 0 0.6132 1.1330 -1.8409 C 0 0 0 0 0 0 -0.1832 1.4268 -0.5596 C 0 0 0 0 0 0 -0.0830 2.9141 -0.1602 C 0 0 1 0 0 0 -0.5025 3.4831 -0.9915 H 0 0 0 0 0 0 -0.9833 3.2219 1.0549 C 0 0 0 0 0 0 1.4754 4.8008 0.2500 N 0 0 0 0 0 0 2.0997 5.0929 1.3922 C 0 0 0 0 0 0 2.2950 6.2296 1.8117 O 0 0 0 0 0 0 7.3256 2.1974 2.3458 C 0 0 0 0 0 0 5.1167 3.0523 8.2119 H 0 0 0 0 0 0 6.7092 3.7837 8.4445 H 0 0 0 0 0 0 5.3801 4.7562 7.8153 H 0 0 0 0 0 0 8.0461 2.3837 6.9513 H 0 0 0 0 0 0 8.6487 1.7529 4.6503 H 0 0 0 0 0 0 4.4637 4.2716 5.5287 H 0 0 0 0 0 0 3.0983 4.7683 3.8217 H 0 0 0 0 0 0 2.9677 3.0176 3.8097 H 0 0 0 0 0 0 3.2662 3.2686 -1.1434 H 0 0 0 0 0 0 1.8710 3.6536 -2.1126 H 0 0 0 0 0 0 2.5740 0.9123 -0.9588 H 0 0 0 0 0 0 2.6112 1.3807 -2.6358 H 0 0 0 0 0 0 0.5522 0.0701 -2.0789 H 0 0 0 0 0 0 0.1632 1.6614 -2.6825 H 0 0 0 0 0 0 0.1765 0.7904 0.2503 H 0 0 0 0 0 0 -1.2271 1.1523 -0.7168 H 0 0 0 0 0 0 -0.6745 2.6649 1.9401 H 0 0 0 0 0 0 -0.9775 4.2826 1.3067 H 0 0 0 0 0 0 -2.0188 2.9496 0.8483 H 0 0 0 0 0 0 1.1219 5.5053 -0.3758 H 0 0 0 0 0 0 7.6097 3.0610 1.7437 H 0 0 0 0 0 0 8.1824 1.5247 2.3856 H 0 0 0 0 0 0 6.5190 1.6686 1.8368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 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 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 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 23 24 2 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03527667 > 14_R_22_12_19_15 > 19_R_14_18_21_20 > -0.435761 > 6.28599e-05 > 1 > 14_R_22_12_19_15 > 19_R_14_18_21_20 > 14_R_22_12_19_15 > 19_R_14_18_21_20 > ZINC03527667-391 $$$$ ZINC03527668 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.8123 2.8341 -8.9154 C 0 0 0 0 0 0 2.3680 2.5488 -8.5586 C 0 0 0 0 0 0 1.5349 1.8717 -9.4663 C 0 0 0 0 0 0 0.1945 1.6164 -9.1307 C 0 0 0 0 0 0 -0.3313 2.0263 -7.8862 C 0 0 0 0 0 0 0.5070 2.7050 -6.9532 C 0 0 0 0 0 0 1.8533 2.9617 -7.3144 C 0 0 0 0 0 0 0.0066 3.1954 -5.6282 C 0 0 0 0 0 0 -1.1625 3.5249 -5.4148 O 0 0 0 0 0 0 1.0261 3.2550 -4.4785 C 0 0 0 0 0 0 0.3506 3.3915 -3.1840 N 0 0 0 0 0 0 -0.1693 2.3693 -2.5016 C 0 0 0 0 0 0 -0.0878 1.1744 -2.7867 O 0 0 0 0 0 0 -0.8983 2.9213 -1.2779 C 0 0 2 0 0 0 -0.2222 2.4302 0.0245 C 0 0 0 0 0 0 -0.8944 3.0111 1.2793 C 0 0 0 0 0 0 -2.3937 2.6824 1.2946 C 0 0 0 0 0 0 -3.0870 3.1735 0.0140 C 0 0 0 0 0 0 -2.4263 2.6041 -1.2615 C 0 0 1 0 0 0 -2.5314 1.5176 -1.2254 H 0 0 0 0 0 0 -3.1993 3.0856 -2.5085 C 0 0 0 0 0 0 -0.6445 4.3341 -1.4962 N 0 0 0 0 0 0 0.0572 4.5646 -2.6077 C 0 0 0 0 0 0 0.3805 5.6770 -3.0133 O 0 0 0 0 0 0 -1.7882 1.6962 -7.5918 C 0 0 0 0 0 0 4.4653 2.0841 -8.4686 H 0 0 0 0 0 0 3.9609 2.8184 -9.9955 H 0 0 0 0 0 0 4.1140 3.8161 -8.5501 H 0 0 0 0 0 0 1.9162 1.5476 -10.4239 H 0 0 0 0 0 0 -0.4320 1.0972 -9.8417 H 0 0 0 0 0 0 2.5125 3.4927 -6.6443 H 0 0 0 0 0 0 1.6978 4.0992 -4.6366 H 0 0 0 0 0 0 1.6365 2.3509 -4.4882 H 0 0 0 0 0 0 -0.2711 1.3402 0.0674 H 0 0 0 0 0 0 0.8402 2.6800 0.0264 H 0 0 0 0 0 0 -0.4182 2.6091 2.1744 H 0 0 0 0 0 0 -0.7506 4.0916 1.3154 H 0 0 0 0 0 0 -2.8647 3.1340 2.1688 H 0 0 0 0 0 0 -2.5322 1.6048 1.3951 H 0 0 0 0 0 0 -3.0721 4.2638 -0.0129 H 0 0 0 0 0 0 -4.1392 2.8870 0.0458 H 0 0 0 0 0 0 -2.8245 2.6240 -3.4226 H 0 0 0 0 0 0 -4.2554 2.8246 -2.4373 H 0 0 0 0 0 0 -3.1396 4.1669 -2.6354 H 0 0 0 0 0 0 -1.0065 5.0652 -0.9073 H 0 0 0 0 0 0 -2.3894 2.6058 -7.5766 H 0 0 0 0 0 0 -2.2100 1.0326 -8.3468 H 0 0 0 0 0 0 -1.8876 1.1977 -6.6270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 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 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 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 23 24 2 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03527668 > 14_S_22_12_19_15 > 19_R_14_18_21_20 > 0.74618 > 6.43146e-05 > 1 > 14_S_22_12_19_15 > 19_R_14_18_21_20 > 14_S_22_12_19_15 > 19_R_14_18_21_20 > ZINC03527668-392 $$$$ ZINC03532918 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.4036 5.4917 -0.1172 C 0 0 0 0 0 0 -4.7416 4.6549 0.9580 C 0 0 0 0 0 0 -5.4649 4.2695 2.1002 C 0 0 0 0 0 0 -4.8410 3.5033 3.0992 C 0 0 0 0 0 0 -3.4913 3.1089 2.9723 C 0 0 0 0 0 0 -2.7490 3.4890 1.8156 C 0 0 0 0 0 0 -3.3934 4.2700 0.8237 C 0 0 0 0 0 0 -1.3045 3.1344 1.6322 C 0 0 0 0 0 0 -0.5139 2.9686 2.5640 O 0 0 0 0 0 0 -0.8120 2.9492 0.1873 C 0 0 0 0 0 0 0.4786 2.2530 0.1563 N 0 0 0 0 0 0 1.6639 2.8643 0.1131 C 0 0 0 0 0 0 1.8696 4.0723 -0.0064 O 0 0 0 0 0 0 2.7607 1.8057 0.2197 C 0 0 1 0 0 0 3.6097 1.7717 -1.0738 C 0 0 0 0 0 0 4.6905 0.6793 -1.0278 C 0 0 0 0 0 0 5.5915 0.8575 0.2020 C 0 0 0 0 0 0 4.7686 0.8808 1.4995 C 0 0 0 0 0 0 3.6726 1.9699 1.4755 C 0 0 2 0 0 0 4.1749 2.9357 1.3872 H 0 0 0 0 0 0 2.9194 1.9807 2.8234 C 0 0 0 0 0 0 1.9159 0.6290 0.3192 N 0 0 0 0 0 0 0.6157 0.9281 0.2998 C 0 0 0 0 0 0 -0.2936 0.1093 0.3945 O 0 0 0 0 0 0 -2.8939 2.2646 4.0898 C 0 0 0 0 0 0 -5.1752 6.5470 0.0343 H 0 0 0 0 0 0 -5.0502 5.2011 -1.1069 H 0 0 0 0 0 0 -6.4869 5.3691 -0.0986 H 0 0 0 0 0 0 -6.4984 4.5617 2.2191 H 0 0 0 0 0 0 -5.4118 3.2174 3.9709 H 0 0 0 0 0 0 -2.8572 4.5991 -0.0536 H 0 0 0 0 0 0 -0.7217 3.9255 -0.2898 H 0 0 0 0 0 0 -1.5526 2.3812 -0.3775 H 0 0 0 0 0 0 2.9745 1.6254 -1.9492 H 0 0 0 0 0 0 4.0907 2.7418 -1.2148 H 0 0 0 0 0 0 5.2928 0.7156 -1.9364 H 0 0 0 0 0 0 4.2258 -0.3072 -1.0081 H 0 0 0 0 0 0 6.1571 1.7863 0.1111 H 0 0 0 0 0 0 6.3281 0.0540 0.2432 H 0 0 0 0 0 0 5.4387 1.0481 2.3439 H 0 0 0 0 0 0 4.3175 -0.0990 1.6621 H 0 0 0 0 0 0 2.3734 1.0528 2.9954 H 0 0 0 0 0 0 3.6118 2.1096 3.6556 H 0 0 0 0 0 0 2.2043 2.8018 2.8827 H 0 0 0 0 0 0 2.2694 -0.3040 0.4493 H 0 0 0 0 0 0 -2.1515 2.8384 4.6455 H 0 0 0 0 0 0 -3.6563 1.9363 4.7963 H 0 0 0 0 0 0 -2.4140 1.3711 3.6890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 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 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 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 23 24 2 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03532918 > 14_R_22_12_19_15 > 19_S_14_18_21_20 > 0.709925 > 7.26465e-05 > 1 > 14_R_22_12_19_15 > 19_S_14_18_21_20 > 14_R_22_12_19_15 > 19_S_14_18_21_20 > ZINC03532918-393 $$$$ ZINC03532919 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.7722 -7.2196 4.5283 C 0 0 0 0 0 0 -4.6701 -6.1789 3.8917 C 0 0 0 0 0 0 -6.0666 -6.2747 4.0211 C 0 0 0 0 0 0 -6.8937 -5.3122 3.4179 C 0 0 0 0 0 0 -6.3414 -4.2416 2.6815 C 0 0 0 0 0 0 -4.9258 -4.1307 2.5478 C 0 0 0 0 0 0 -4.1093 -5.1171 3.1557 C 0 0 0 0 0 0 -4.2736 -3.0399 1.7527 C 0 0 0 0 0 0 -4.8036 -2.4790 0.7901 O 0 0 0 0 0 0 -2.8713 -2.5946 2.2013 C 0 0 0 0 0 0 -2.5060 -1.3158 1.5831 N 0 0 0 0 0 0 -1.8314 -1.1996 0.4379 C 0 0 0 0 0 0 -1.3258 -2.1200 -0.2053 O 0 0 0 0 0 0 -1.7828 0.2843 0.0463 C 0 0 2 0 0 0 -2.5598 0.5627 -1.2663 C 0 0 0 0 0 0 -1.7858 0.1328 -2.5262 C 0 0 0 0 0 0 -0.3866 0.7641 -2.5659 C 0 0 0 0 0 0 0.4084 0.4499 -1.2885 C 0 0 0 0 0 0 -0.3508 0.9040 -0.0240 C 0 0 2 0 0 0 -0.4824 1.9833 -0.1176 H 0 0 0 0 0 0 0.5079 0.6949 1.2411 C 0 0 0 0 0 0 -2.5195 0.8183 1.1775 N 0 0 0 0 0 0 -2.9323 -0.1266 2.0236 C 0 0 0 0 0 0 -3.5908 0.0804 3.0384 O 0 0 0 0 0 0 -7.3052 -3.2315 2.0741 C 0 0 0 0 0 0 -3.4992 -7.9791 3.7953 H 0 0 0 0 0 0 -2.8581 -6.7625 4.9080 H 0 0 0 0 0 0 -4.2725 -7.7123 5.3626 H 0 0 0 0 0 0 -6.5112 -7.0866 4.5785 H 0 0 0 0 0 0 -7.9649 -5.4025 3.5265 H 0 0 0 0 0 0 -3.0349 -5.0826 3.0557 H 0 0 0 0 0 0 -2.1449 -3.3609 1.9295 H 0 0 0 0 0 0 -2.8512 -2.5020 3.2881 H 0 0 0 0 0 0 -2.7857 1.6271 -1.3379 H 0 0 0 0 0 0 -3.5251 0.0522 -1.2518 H 0 0 0 0 0 0 -2.3456 0.4159 -3.4184 H 0 0 0 0 0 0 -1.6979 -0.9541 -2.5600 H 0 0 0 0 0 0 -0.4747 1.8446 -2.6873 H 0 0 0 0 0 0 0.1576 0.4014 -3.4390 H 0 0 0 0 0 0 0.6199 -0.6194 -1.2417 H 0 0 0 0 0 0 1.3782 0.9464 -1.3399 H 0 0 0 0 0 0 1.4589 1.2214 1.1549 H 0 0 0 0 0 0 0.0137 1.0751 2.1353 H 0 0 0 0 0 0 0.7369 -0.3585 1.4062 H 0 0 0 0 0 0 -2.7290 1.7948 1.3023 H 0 0 0 0 0 0 -7.3104 -3.3160 0.9869 H 0 0 0 0 0 0 -8.3255 -3.3894 2.4238 H 0 0 0 0 0 0 -7.0223 -2.2131 2.3425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 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 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 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 23 24 2 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03532919 > 14_S_22_12_19_15 > 19_S_14_18_21_20 > -0.455881 > 7.67812e-05 > 1 > 14_S_22_12_19_15 > 19_S_14_18_21_20 > 14_S_22_12_19_15 > 19_S_14_18_21_20 > ZINC03532919-394 $$$$ ZINC03532931 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -9.6954 1.0518 1.7678 C 0 0 0 0 0 0 -8.7670 1.4596 0.6425 C 0 0 0 0 0 0 -9.2748 2.1184 -0.4909 C 0 0 0 0 0 0 -8.4082 2.4876 -1.5336 C 0 0 0 0 0 0 -7.0257 2.2111 -1.4586 C 0 0 0 0 0 0 -6.4974 1.5525 -0.3094 C 0 0 0 0 0 0 -7.3893 1.1795 0.7272 C 0 0 0 0 0 0 -5.0465 1.2004 -0.1778 C 0 0 0 0 0 0 -4.3062 0.9668 -1.1362 O 0 0 0 0 0 0 -4.4668 1.1587 1.2464 C 0 0 0 0 0 0 -3.0005 1.1730 1.2173 N 0 0 0 0 0 0 -2.2377 0.0783 1.2254 C 0 0 0 0 0 0 -2.6115 -1.0863 1.3582 O 0 0 0 0 0 0 -0.7889 0.5024 1.0431 C 0 0 2 0 0 0 -0.2453 0.2697 1.9596 H 0 0 0 0 0 0 -0.9824 1.9360 0.9338 N 0 0 0 0 0 0 -2.2687 2.2791 1.0238 C 0 0 0 0 0 0 -2.6946 3.4268 0.9408 O 0 0 0 0 0 0 -0.0821 -0.1167 -0.1914 C 0 0 0 0 0 0 -0.7605 0.2058 -1.5476 C 0 0 0 0 0 0 -0.0217 -0.4538 -2.7230 C 0 0 0 0 0 0 1.4583 -0.0455 -2.7520 C 0 0 0 0 0 0 2.1433 -0.3659 -1.4154 C 0 0 0 0 0 0 1.4057 0.2954 -0.2399 C 0 0 0 0 0 0 -6.1518 2.6592 -2.6221 C 0 0 0 0 0 0 -9.4049 0.0839 2.1772 H 0 0 0 0 0 0 -9.6615 1.7898 2.5695 H 0 0 0 0 0 0 -10.7253 0.9722 1.4184 H 0 0 0 0 0 0 -10.3291 2.3412 -0.5692 H 0 0 0 0 0 0 -8.8164 2.9907 -2.3984 H 0 0 0 0 0 0 -7.0310 0.6591 1.6026 H 0 0 0 0 0 0 -4.8212 0.2607 1.7531 H 0 0 0 0 0 0 -4.8348 2.0158 1.8122 H 0 0 0 0 0 0 -0.2431 2.5955 0.7548 H 0 0 0 0 0 0 -0.1145 -1.2008 -0.0625 H 0 0 0 0 0 0 -1.7962 -0.1369 -1.5512 H 0 0 0 0 0 0 -0.7966 1.2839 -1.7087 H 0 0 0 0 0 0 -0.5023 -0.1795 -3.6630 H 0 0 0 0 0 0 -0.1025 -1.5388 -2.6431 H 0 0 0 0 0 0 1.5404 1.0220 -2.9616 H 0 0 0 0 0 0 1.9703 -0.5595 -3.5665 H 0 0 0 0 0 0 3.1809 -0.0307 -1.4404 H 0 0 0 0 0 0 2.1730 -1.4467 -1.2691 H 0 0 0 0 0 0 1.4907 1.3792 -0.3275 H 0 0 0 0 0 0 1.8996 0.0229 0.6937 H 0 0 0 0 0 0 -5.7820 1.7955 -3.1757 H 0 0 0 0 0 0 -6.7040 3.2886 -3.3200 H 0 0 0 0 0 0 -5.2973 3.2368 -2.2677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 17 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 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 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 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03532931 > 14_R_16_12_19_15 > -3.19777 > 6.48507e-05 > 1 > 14_R_16_12_19_15 > 14_R_16_12_19_15 > ZINC03532931-395 $$$$ ZINC03533206 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.7488 3.2666 7.6194 C 0 0 0 0 0 0 6.5328 3.1726 6.1434 C 0 0 0 0 0 0 5.3651 3.0946 5.4428 C 0 0 0 0 0 0 5.6710 3.0216 4.0549 C 0 0 0 0 0 0 7.0414 3.0529 3.9392 C 0 0 0 0 0 0 7.5738 3.1518 5.2237 N 0 0 0 0 0 0 8.9923 3.2202 5.5429 C 0 0 0 0 0 0 7.9150 3.0003 2.7170 C 0 0 0 0 0 0 4.7385 2.9290 2.8995 C 0 0 0 0 0 0 5.1162 2.8849 1.7254 O 0 0 0 0 0 0 3.2435 2.8904 3.2421 C 0 0 0 0 0 0 2.4299 2.8039 2.0258 N 0 0 0 0 0 0 2.1062 1.6593 1.4215 C 0 0 0 0 0 0 2.3377 0.5243 1.8396 O 0 0 0 0 0 0 1.3899 1.9868 0.1035 C 0 0 1 0 0 0 2.2071 1.5242 -1.1303 C 0 0 0 0 0 0 2.1167 0.0071 -1.3776 C 0 0 0 0 0 0 0.6565 -0.4581 -1.4738 C 0 0 0 0 0 0 -0.1476 -0.0466 -0.2302 C 0 0 0 0 0 0 -0.0833 1.4771 0.0061 C 0 0 1 0 0 0 -0.5162 1.9427 -0.8809 H 0 0 0 0 0 0 -0.9911 1.8926 1.1828 C 0 0 0 0 0 0 1.4279 3.4343 0.2049 N 0 0 0 0 0 0 2.0455 3.8641 1.3065 C 0 0 0 0 0 0 2.2138 5.0444 1.5979 O 0 0 0 0 0 0 7.2532 4.1966 7.8820 H 0 0 0 0 0 0 5.7983 3.2441 8.1526 H 0 0 0 0 0 0 7.3499 2.4320 7.9806 H 0 0 0 0 0 0 4.3807 3.0915 5.8878 H 0 0 0 0 0 0 9.4456 4.0620 5.0192 H 0 0 0 0 0 0 9.1582 3.3558 6.6101 H 0 0 0 0 0 0 9.4815 2.2968 5.2324 H 0 0 0 0 0 0 7.7491 3.8782 2.0922 H 0 0 0 0 0 0 8.9776 2.9557 2.9472 H 0 0 0 0 0 0 7.6801 2.1206 2.1174 H 0 0 0 0 0 0 2.9855 3.7862 3.8082 H 0 0 0 0 0 0 3.0498 2.0364 3.8923 H 0 0 0 0 0 0 3.2568 1.8032 -1.0164 H 0 0 0 0 0 0 1.8536 2.0478 -2.0192 H 0 0 0 0 0 0 2.6210 -0.5344 -0.5759 H 0 0 0 0 0 0 2.6489 -0.2504 -2.2940 H 0 0 0 0 0 0 0.6212 -1.5416 -1.5953 H 0 0 0 0 0 0 0.1944 -0.0347 -2.3667 H 0 0 0 0 0 0 0.2269 -0.5829 0.6430 H 0 0 0 0 0 0 -1.1845 -0.3614 -0.3546 H 0 0 0 0 0 0 -0.6687 1.4423 2.1223 H 0 0 0 0 0 0 -1.0109 2.9741 1.3186 H 0 0 0 0 0 0 -2.0197 1.5747 1.0095 H 0 0 0 0 0 0 1.0570 4.0577 -0.4926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 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 8 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 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 36 1 0 0 0 11 37 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 23 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 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 20 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 2 0 0 0 M END > ZINC03533206 > 15_R_23_13_20_16 > 20_R_15_19_22_21 > -11.481 > 9.7356e-05 > 1 > 15_R_23_13_20_16 > 20_R_15_19_22_21 > 15_R_23_13_20_16 > 20_R_15_19_22_21 > ZINC03533206-396 $$$$ ZINC03533207 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.1406 2.3828 -9.6413 C 0 0 0 0 0 0 1.9586 2.3794 -8.7265 C 0 0 0 0 0 0 1.9190 2.3543 -7.3633 C 0 0 0 0 0 0 0.5580 2.3630 -6.9472 C 0 0 0 0 0 0 -0.2139 2.4000 -8.0852 C 0 0 0 0 0 0 0.6464 2.4014 -9.1820 N 0 0 0 0 0 0 0.2307 2.4246 -10.5768 C 0 0 0 0 0 0 -1.7082 2.4313 -8.2467 C 0 0 0 0 0 0 0.0068 2.3356 -5.5657 C 0 0 0 0 0 0 -1.2020 2.3166 -5.3193 O 0 0 0 0 0 0 1.0375 2.3276 -4.4297 C 0 0 0 0 0 0 0.3792 2.3186 -3.1199 N 0 0 0 0 0 0 0.0170 1.2109 -2.4699 C 0 0 0 0 0 0 0.2549 0.0484 -2.7981 O 0 0 0 0 0 0 -0.7481 1.6150 -1.2105 C 0 0 2 0 0 0 0.0198 1.1697 0.0572 C 0 0 0 0 0 0 -0.6911 1.6083 1.3480 C 0 0 0 0 0 0 -2.1327 1.0822 1.3803 C 0 0 0 0 0 0 -2.9173 1.5245 0.1352 C 0 0 0 0 0 0 -2.2198 1.0970 -1.1758 C 0 0 1 0 0 0 -2.1794 0.0057 -1.1826 H 0 0 0 0 0 0 -3.0813 1.5187 -2.3858 C 0 0 0 0 0 0 -0.6890 3.0563 -1.3757 N 0 0 0 0 0 0 -0.0522 3.4196 -2.4907 C 0 0 0 0 0 0 0.1098 4.5798 -2.8570 O 0 0 0 0 0 0 3.1511 1.4918 -10.2692 H 0 0 0 0 0 0 3.1334 3.2616 -10.2864 H 0 0 0 0 0 0 4.0707 2.3978 -9.0730 H 0 0 0 0 0 0 2.7894 2.3297 -6.7239 H 0 0 0 0 0 0 -0.4522 1.5971 -10.7698 H 0 0 0 0 0 0 -0.2744 3.3664 -10.7916 H 0 0 0 0 0 0 1.0798 2.3259 -11.2506 H 0 0 0 0 0 0 -2.1409 3.2342 -7.6495 H 0 0 0 0 0 0 -2.0271 2.5937 -9.2744 H 0 0 0 0 0 0 -2.1481 1.4937 -7.9062 H 0 0 0 0 0 0 1.6769 3.2061 -4.5249 H 0 0 0 0 0 0 1.6800 1.4531 -4.5400 H 0 0 0 0 0 0 0.1166 0.0822 0.0565 H 0 0 0 0 0 0 1.0396 1.5584 0.0475 H 0 0 0 0 0 0 -0.1430 1.2400 2.2161 H 0 0 0 0 0 0 -0.6907 2.6962 1.4249 H 0 0 0 0 0 0 -2.6368 1.4334 2.2816 H 0 0 0 0 0 0 -2.1245 -0.0073 1.4392 H 0 0 0 0 0 0 -3.0475 2.6073 0.1526 H 0 0 0 0 0 0 -3.9211 1.0994 0.1765 H 0 0 0 0 0 0 -2.6719 1.1463 -3.3253 H 0 0 0 0 0 0 -4.0914 1.1166 -2.3044 H 0 0 0 0 0 0 -3.1682 2.6023 -2.4693 H 0 0 0 0 0 0 -1.1294 3.7099 -0.7505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 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 8 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 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 36 1 0 0 0 11 37 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 23 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 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 20 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 2 0 0 0 M END > ZINC03533207 > 15_S_23_13_20_16 > 20_R_15_19_22_21 > -10.3061 > 9.05652e-05 > 1 > 15_S_23_13_20_16 > 20_R_15_19_22_21 > 15_S_23_13_20_16 > 20_R_15_19_22_21 > ZINC03533207-397 $$$$ ZINC03533208 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.8636 5.2881 0.8428 C 0 0 0 0 0 0 -4.7344 4.4853 1.4036 C 0 0 0 0 0 0 -3.7279 3.8343 0.7527 C 0 0 0 0 0 0 -2.8914 3.2078 1.7187 C 0 0 0 0 0 0 -3.4193 3.4908 2.9570 C 0 0 0 0 0 0 -4.5492 4.2845 2.7656 N 0 0 0 0 0 0 -5.3953 4.8123 3.8259 C 0 0 0 0 0 0 -2.9561 3.0842 4.3282 C 0 0 0 0 0 0 -1.6662 2.3927 1.5005 C 0 0 0 0 0 0 -0.9961 1.9178 2.4211 O 0 0 0 0 0 0 -1.2597 2.1665 0.0388 C 0 0 0 0 0 0 -0.0536 1.3381 -0.0513 N 0 0 0 0 0 0 1.1906 1.8202 -0.0358 C 0 0 0 0 0 0 1.5260 3.0048 -0.0449 O 0 0 0 0 0 0 2.1668 0.6449 -0.0194 C 0 0 1 0 0 0 3.0229 0.6325 -1.3086 C 0 0 0 0 0 0 3.9802 -0.5695 -1.3558 C 0 0 0 0 0 0 4.8802 -0.5969 -0.1127 C 0 0 0 0 0 0 4.0487 -0.5983 1.1796 C 0 0 0 0 0 0 3.0759 0.6005 1.2483 C 0 0 2 0 0 0 3.6796 1.5106 1.2461 H 0 0 0 0 0 0 2.3121 0.5755 2.5899 C 0 0 0 0 0 0 1.2000 -0.4383 -0.0261 N 0 0 0 0 0 0 -0.0608 -0.0010 -0.0249 C 0 0 0 0 0 0 -1.0519 -0.7250 -0.0117 O 0 0 0 0 0 0 -6.8257 4.8777 1.1500 H 0 0 0 0 0 0 -5.8075 6.3252 1.1736 H 0 0 0 0 0 0 -5.8366 5.2867 -0.2469 H 0 0 0 0 0 0 -3.6035 3.8126 -0.3202 H 0 0 0 0 0 0 -5.8865 3.9892 4.3450 H 0 0 0 0 0 0 -4.7872 5.3741 4.5351 H 0 0 0 0 0 0 -6.1606 5.4800 3.4341 H 0 0 0 0 0 0 -1.9999 3.5527 4.5620 H 0 0 0 0 0 0 -3.6577 3.3502 5.1164 H 0 0 0 0 0 0 -2.8152 2.0043 4.3799 H 0 0 0 0 0 0 -1.0947 3.1339 -0.4372 H 0 0 0 0 0 0 -2.0860 1.6890 -0.4892 H 0 0 0 0 0 0 2.3863 0.6320 -2.1951 H 0 0 0 0 0 0 3.6063 1.5540 -1.3626 H 0 0 0 0 0 0 4.5939 -0.5193 -2.2561 H 0 0 0 0 0 0 3.4125 -1.4983 -1.4240 H 0 0 0 0 0 0 5.5428 0.2700 -0.1201 H 0 0 0 0 0 0 5.5260 -1.4756 -0.1401 H 0 0 0 0 0 0 4.7224 -0.5782 2.0374 H 0 0 0 0 0 0 3.4933 -1.5341 1.2543 H 0 0 0 0 0 0 1.6667 -0.2989 2.6779 H 0 0 0 0 0 0 3.0039 0.5553 3.4322 H 0 0 0 0 0 0 1.6888 1.4609 2.7189 H 0 0 0 0 0 0 1.4495 -1.4117 0.0222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 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 8 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 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 36 1 0 0 0 11 37 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 23 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 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 20 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 2 0 0 0 M END > ZINC03533208 > 15_R_23_13_20_16 > 20_S_15_19_22_21 > -10.3061 > 6.36523e-05 > 1 > 15_R_23_13_20_16 > 20_S_15_19_22_21 > 15_R_23_13_20_16 > 20_S_15_19_22_21 > ZINC03533208-398 $$$$ ZINC03533209 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.9058 -7.2836 4.5208 C 0 0 0 0 0 0 -5.1202 -6.0163 3.7578 C 0 0 0 0 0 0 -4.3294 -4.9076 3.6812 C 0 0 0 0 0 0 -4.9580 -3.9581 2.8276 C 0 0 0 0 0 0 -6.1403 -4.5168 2.4005 C 0 0 0 0 0 0 -6.2383 -5.7872 2.9659 N 0 0 0 0 0 0 -7.3382 -6.7176 2.7576 C 0 0 0 0 0 0 -7.2050 -3.9653 1.4938 C 0 0 0 0 0 0 -4.4826 -2.6058 2.4298 C 0 0 0 0 0 0 -5.1024 -1.8694 1.6574 O 0 0 0 0 0 0 -3.1479 -2.1554 3.0378 C 0 0 0 0 0 0 -2.7947 -0.8069 2.5843 N 0 0 0 0 0 0 -2.1243 -0.5466 1.4605 C 0 0 0 0 0 0 -1.6140 -1.3771 0.7080 O 0 0 0 0 0 0 -2.0901 0.9742 1.2518 C 0 0 2 0 0 0 -2.8738 1.4027 -0.0156 C 0 0 0 0 0 0 -2.1002 1.1365 -1.3201 C 0 0 0 0 0 0 -0.7068 1.7808 -1.2858 C 0 0 0 0 0 0 0.0951 1.3208 -0.0579 C 0 0 0 0 0 0 -0.6638 1.6110 1.2542 C 0 0 2 0 0 0 -0.8054 2.6923 1.2929 H 0 0 0 0 0 0 0.2008 1.2573 2.4825 C 0 0 0 0 0 0 -2.8278 1.3599 2.4409 N 0 0 0 0 0 0 -3.2296 0.3157 3.1673 C 0 0 0 0 0 0 -3.8826 0.3949 4.2035 O 0 0 0 0 0 0 -4.8327 -8.1375 3.8471 H 0 0 0 0 0 0 -3.9818 -7.2374 5.0974 H 0 0 0 0 0 0 -5.7229 -7.4623 5.2199 H 0 0 0 0 0 0 -3.3840 -4.7910 4.1909 H 0 0 0 0 0 0 -7.4735 -6.8923 1.6902 H 0 0 0 0 0 0 -7.1488 -7.6769 3.2359 H 0 0 0 0 0 0 -8.2546 -6.2987 3.1735 H 0 0 0 0 0 0 -6.8172 -3.8405 0.4826 H 0 0 0 0 0 0 -8.0896 -4.5962 1.4339 H 0 0 0 0 0 0 -7.5352 -2.9866 1.8429 H 0 0 0 0 0 0 -2.3712 -2.8679 2.7575 H 0 0 0 0 0 0 -3.2261 -2.1815 4.1254 H 0 0 0 0 0 0 -3.1097 2.4658 0.0434 H 0 0 0 0 0 0 -3.8344 0.8851 -0.0608 H 0 0 0 0 0 0 -2.6655 1.5206 -2.1700 H 0 0 0 0 0 0 -2.0027 0.0626 -1.4859 H 0 0 0 0 0 0 -0.8050 2.8672 -1.2746 H 0 0 0 0 0 0 -0.1623 1.5319 -2.1976 H 0 0 0 0 0 0 0.3159 0.2557 -0.1417 H 0 0 0 0 0 0 1.0604 1.8285 -0.0506 H 0 0 0 0 0 0 1.1469 1.7989 2.4591 H 0 0 0 0 0 0 -0.2940 1.5212 3.4174 H 0 0 0 0 0 0 0.4394 0.1937 2.5177 H 0 0 0 0 0 0 -3.0452 2.3118 2.6848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 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 8 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 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 36 1 0 0 0 11 37 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 23 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 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 20 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 2 0 0 0 M END > ZINC03533209 > 15_S_23_13_20_16 > 20_S_15_19_22_21 > -11.4814 > 8.4891e-05 > 1 > 15_S_23_13_20_16 > 20_S_15_19_22_21 > 15_S_23_13_20_16 > 20_S_15_19_22_21 > ZINC03533209-399 $$$$ ZINC03544467 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3759 4.6933 -0.1643 C 0 0 0 0 0 0 -1.2488 3.6836 -0.0982 C 0 0 0 0 0 0 -1.3969 2.4179 -0.6958 C 0 0 0 0 0 0 -0.3493 1.4807 -0.6360 C 0 0 0 0 0 0 0.8599 1.7939 0.0304 C 0 0 0 0 0 0 1.0115 3.0743 0.6189 C 0 0 0 0 0 0 -0.0436 4.0089 0.5535 C 0 0 0 0 0 0 2.2946 3.4621 1.3346 C 0 0 0 0 0 0 1.9578 0.8913 0.0934 N 0 0 0 0 0 0 1.9605 -0.4488 0.0046 C 0 0 0 0 0 0 0.9546 -1.1444 -0.1370 O 0 0 0 0 0 0 3.3346 -1.1174 0.1116 C 0 0 0 0 0 0 3.1923 -2.5719 0.2061 N 0 0 0 0 0 0 3.3112 -3.4070 -0.8212 C 0 0 0 0 0 0 3.5226 -3.1424 -2.0072 O 0 0 0 0 0 0 3.1900 -4.7920 -0.2097 C 0 0 0 0 0 0 3.2292 -5.8577 -0.8301 O 0 0 0 0 0 0 3.0698 -4.5779 1.1083 N 0 0 0 0 0 0 3.0960 -3.2514 1.3595 C 0 0 0 0 0 0 3.0648 -2.7285 2.4741 O 0 0 0 0 0 0 2.9502 -5.6111 2.1577 C 0 0 0 0 0 0 4.2074 -6.5012 2.2833 C 0 0 0 0 0 0 3.6874 -7.9302 2.4462 C 0 0 0 0 0 0 2.3697 -7.9473 1.6768 C 0 0 0 0 0 0 1.7579 -6.5702 1.9392 C 0 0 0 0 0 0 -2.2590 5.3305 -1.0411 H 0 0 0 0 0 0 -3.3432 4.1941 -0.2287 H 0 0 0 0 0 0 -2.3839 5.3263 0.7234 H 0 0 0 0 0 0 -2.3124 2.1577 -1.2069 H 0 0 0 0 0 0 -0.4938 0.5258 -1.1188 H 0 0 0 0 0 0 0.0690 4.9836 1.0061 H 0 0 0 0 0 0 3.1308 3.4826 0.6356 H 0 0 0 0 0 0 2.2135 4.4510 1.7866 H 0 0 0 0 0 0 2.5169 2.7520 2.1317 H 0 0 0 0 0 0 2.8461 1.3185 0.2938 H 0 0 0 0 0 0 3.9287 -0.8442 -0.7623 H 0 0 0 0 0 0 3.8620 -0.7293 0.9847 H 0 0 0 0 0 0 2.7898 -5.1292 3.1248 H 0 0 0 0 0 0 4.8232 -6.4560 1.3841 H 0 0 0 0 0 0 4.8426 -6.2025 3.1184 H 0 0 0 0 0 0 3.4987 -8.1364 3.5008 H 0 0 0 0 0 0 4.3939 -8.6778 2.0834 H 0 0 0 0 0 0 1.7139 -8.7633 1.9825 H 0 0 0 0 0 0 2.5686 -8.0669 0.6106 H 0 0 0 0 0 0 1.1584 -6.6132 2.8501 H 0 0 0 0 0 0 1.0841 -6.2662 1.1368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 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 31 1 0 0 0 8 32 1 0 0 0 8 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 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 19 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 21 1 0 0 0 19 20 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 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 25 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 M END > ZINC03544467 > -2.40716 > 6.51475e-05 > 1 > ZINC03544467-400 $$$$ ZINC03550853 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.8485 -6.1265 4.6798 C 0 0 0 0 0 0 -3.7334 -5.3412 5.4543 C 0 0 0 0 0 0 -3.6094 -3.9325 5.4141 C 0 0 0 0 0 0 -2.6223 -3.3130 4.6177 C 0 0 0 0 0 0 -1.7359 -4.1077 3.8575 C 0 0 0 0 0 0 -1.8645 -5.5110 3.8827 C 0 0 0 0 0 0 -0.9104 -6.3264 3.0373 C 0 0 0 0 0 0 -0.2791 -5.5221 2.0508 O 0 0 0 0 0 0 0.2298 -4.3433 2.5898 C 0 0 0 0 0 0 -0.7762 -3.5059 3.0748 O 0 0 0 0 0 0 -2.5234 -1.7918 4.5675 C 0 0 0 0 0 0 -2.7060 -1.2071 3.2300 N 0 0 0 0 0 0 -1.8331 -0.3551 2.6813 C 0 0 0 0 0 0 -0.8495 0.1490 3.2256 O 0 0 0 0 0 0 -2.2177 -0.1141 1.2217 C 0 0 0 0 0 0 -2.6528 1.3529 0.9499 C 0 0 0 0 0 0 -1.5912 2.4708 1.0420 C 0 0 0 0 0 0 -0.4335 2.4394 0.0253 C 0 0 0 0 0 0 -0.8310 2.1133 -1.4283 C 0 0 0 0 0 0 -0.5290 0.6668 -1.8684 C 0 0 0 0 0 0 -1.3963 -0.4395 -1.2369 C 0 0 0 0 0 0 -1.1356 -0.6777 0.2655 C 0 0 0 0 0 0 -3.3900 -0.9649 1.1747 N 0 0 0 0 0 0 -3.6334 -1.5821 2.3322 C 0 0 0 0 0 0 -4.5749 -2.3489 2.5156 O 0 0 0 0 0 0 -4.7711 -5.9819 6.2880 N 0 3 0 0 0 0 -4.8511 -7.2064 6.2717 O 0 0 0 0 0 0 -5.4982 -5.2623 6.9655 O 0 5 0 0 0 0 -2.9301 -7.2036 4.6906 H 0 0 0 0 0 0 -4.2903 -3.3227 5.9902 H 0 0 0 0 0 0 -0.1571 -6.7783 3.6842 H 0 0 0 0 0 0 -1.4468 -7.1381 2.5451 H 0 0 0 0 0 0 0.9457 -4.5597 3.3856 H 0 0 0 0 0 0 0.7587 -3.8081 1.8007 H 0 0 0 0 0 0 -1.5557 -1.5155 4.9900 H 0 0 0 0 0 0 -3.2729 -1.3522 5.2261 H 0 0 0 0 0 0 -3.1575 1.4145 -0.0131 H 0 0 0 0 0 0 -3.4312 1.6108 1.6705 H 0 0 0 0 0 0 -1.1764 2.5125 2.0499 H 0 0 0 0 0 0 -2.1140 3.4196 0.9141 H 0 0 0 0 0 0 0.3626 1.7790 0.3657 H 0 0 0 0 0 0 0.0257 3.4291 0.0380 H 0 0 0 0 0 0 -1.8697 2.3772 -1.6274 H 0 0 0 0 0 0 -0.2494 2.7677 -2.0793 H 0 0 0 0 0 0 -0.6637 0.6156 -2.9499 H 0 0 0 0 0 0 0.5263 0.4460 -1.7016 H 0 0 0 0 0 0 -2.4530 -0.2634 -1.4373 H 0 0 0 0 0 0 -1.1630 -1.3667 -1.7623 H 0 0 0 0 0 0 -1.0660 -1.7555 0.4284 H 0 0 0 0 0 0 -0.1456 -0.3189 0.5443 H 0 0 0 0 0 0 -3.9489 -1.1096 0.3500 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 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 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 9 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 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 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 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 49 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 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC03550853 > 20.0376 > 8.94769e-05 > 1 > ZINC03550853-401 $$$$ ZINC03551997 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.8374 5.7337 -0.3183 C 0 0 0 0 0 0 -8.7411 4.7319 -0.2131 C 0 0 0 0 0 0 -8.7225 3.3911 0.0462 C 0 0 0 0 0 0 -7.3369 3.0733 -0.0054 C 0 0 0 0 0 0 -6.5835 4.1218 -0.2710 N 0 0 0 0 0 0 -7.4759 5.1915 -0.4061 O 0 0 0 0 0 0 -6.7542 1.8070 0.1932 N 0 0 0 0 0 0 -7.3383 0.6300 0.4694 C 0 0 0 0 0 0 -8.5503 0.4670 0.5999 O 0 0 0 0 0 0 -6.4055 -0.5735 0.6274 C 0 0 0 0 0 0 -5.0538 -0.1700 0.4347 O 0 0 0 0 0 0 -4.0706 -1.0759 0.5319 C 0 0 0 0 0 0 -4.2492 -2.2673 0.7822 O 0 0 0 0 0 0 -2.7411 -0.5122 0.3099 C 0 0 0 0 0 0 -1.5291 -1.1500 0.3391 C 0 0 0 0 0 0 -0.4240 -0.2817 0.0800 C 0 0 0 0 0 0 -0.8203 1.0110 -0.1621 C 0 0 0 0 0 0 -2.5520 1.1893 -0.0347 S 0 0 0 0 0 0 0.0516 2.1875 -0.4516 C 0 0 0 0 0 0 1.0725 2.4696 0.6605 C 0 0 0 0 0 0 2.2430 1.4695 0.6947 C 0 0 0 0 0 0 1.8651 0.0364 1.1156 C 0 0 0 0 0 0 1.0082 -0.7276 0.0899 C 0 0 0 0 0 0 -9.8469 6.1901 -1.3079 H 0 0 0 0 0 0 -10.8087 5.2695 -0.1485 H 0 0 0 0 0 0 -9.7056 6.5259 0.4186 H 0 0 0 0 0 0 -9.5637 2.7426 0.2412 H 0 0 0 0 0 0 -5.7488 1.7792 0.1165 H 0 0 0 0 0 0 -6.6858 -1.3361 -0.1017 H 0 0 0 0 0 0 -6.5411 -0.9972 1.6242 H 0 0 0 0 0 0 -1.4054 -2.2035 0.5459 H 0 0 0 0 0 0 0.5620 2.0430 -1.4044 H 0 0 0 0 0 0 -0.5751 3.0704 -0.5832 H 0 0 0 0 0 0 0.5733 2.5126 1.6296 H 0 0 0 0 0 0 1.4887 3.4638 0.4936 H 0 0 0 0 0 0 2.9859 1.8442 1.3999 H 0 0 0 0 0 0 2.7420 1.4507 -0.2750 H 0 0 0 0 0 0 1.3733 0.0395 2.0894 H 0 0 0 0 0 0 2.7935 -0.5188 1.2538 H 0 0 0 0 0 0 1.0555 -1.7918 0.3238 H 0 0 0 0 0 0 1.4414 -0.6280 -0.9059 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 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 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 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 31 1 0 0 0 16 23 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 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03551997 > -35.1953 > 0.000105877 > 1 > ZINC03551997-402 $$$$ ZINC03552471 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.2240 3.1453 0.6696 C 0 0 0 0 0 0 1.1908 1.7981 -0.0800 C 0 0 0 0 0 0 2.1645 0.8235 0.6052 C 0 0 0 0 0 0 1.6241 1.9850 -1.5482 C 0 0 0 0 0 0 -0.1445 1.1970 -0.0055 N 0 0 0 0 0 0 -1.3092 1.6703 -0.4787 C 0 0 0 0 0 0 -1.4372 2.7523 -1.0468 O 0 0 0 0 0 0 -2.5045 0.8044 -0.2006 C 0 0 0 0 0 0 -2.4092 -0.6080 -0.2455 C 0 0 0 0 0 0 -3.5461 -1.4050 0.0004 C 0 0 0 0 0 0 -4.7821 -0.7917 0.2818 C 0 0 0 0 0 0 -4.8915 0.6111 0.3202 C 0 0 0 0 0 0 -3.7544 1.4061 0.0712 C 0 0 0 0 0 0 -6.2288 -1.8051 0.5834 S 0 0 0 0 0 0 -5.7811 -3.1531 0.9648 O 0 0 0 0 0 0 -7.1621 -1.0500 1.4323 O 0 0 0 0 0 0 -6.9331 -1.9232 -0.9932 N 0 0 0 0 0 0 -7.7413 -0.8062 -1.5129 C 0 0 0 0 0 0 -9.1964 -1.2439 -1.7416 C 0 0 0 0 0 0 -9.4273 -1.9578 -3.0808 C 0 0 0 0 0 0 -8.6160 -3.2501 -3.2501 C 0 0 0 0 0 0 -7.0987 -3.0072 -3.2983 C 0 0 0 0 0 0 -6.4256 -2.9612 -1.9125 C 0 0 0 0 0 0 0.8937 3.0383 1.7034 H 0 0 0 0 0 0 2.2316 3.5620 0.6893 H 0 0 0 0 0 0 0.5827 3.8901 0.1967 H 0 0 0 0 0 0 2.1778 -0.1481 0.1094 H 0 0 0 0 0 0 3.1853 1.2079 0.5878 H 0 0 0 0 0 0 1.9005 0.6590 1.6509 H 0 0 0 0 0 0 0.9920 2.7043 -2.0706 H 0 0 0 0 0 0 2.6471 2.3570 -1.6139 H 0 0 0 0 0 0 1.5805 1.0471 -2.1029 H 0 0 0 0 0 0 -0.2140 0.3238 0.4912 H 0 0 0 0 0 0 -1.4714 -1.0901 -0.4812 H 0 0 0 0 0 0 -3.4824 -2.4833 -0.0295 H 0 0 0 0 0 0 -5.8465 1.0667 0.5387 H 0 0 0 0 0 0 -3.8381 2.4844 0.0917 H 0 0 0 0 0 0 -7.7406 0.0000 -0.7788 H 0 0 0 0 0 0 -7.2894 -0.3822 -2.4096 H 0 0 0 0 0 0 -9.8317 -0.3577 -1.7181 H 0 0 0 0 0 0 -9.5326 -1.8688 -0.9124 H 0 0 0 0 0 0 -9.2056 -1.2753 -3.9021 H 0 0 0 0 0 0 -10.4881 -2.1951 -3.1694 H 0 0 0 0 0 0 -8.9224 -3.7197 -4.1855 H 0 0 0 0 0 0 -8.8624 -3.9629 -2.4616 H 0 0 0 0 0 0 -6.8655 -2.1164 -3.8820 H 0 0 0 0 0 0 -6.6437 -3.8320 -3.8483 H 0 0 0 0 0 0 -5.3529 -2.8136 -2.0404 H 0 0 0 0 0 0 -6.5375 -3.9309 -1.4243 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 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 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 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 23 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 21 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 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC03552471 > 0.809821 > 8.39077e-05 > 1 > ZINC03552471-403 $$$$ ZINC03564324 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.6067 2.5408 -0.0507 C 0 0 0 0 0 0 0.6507 1.6970 -0.0814 C 0 0 0 0 0 0 0.6897 0.4627 0.5939 C 0 0 0 0 0 0 1.8539 -0.3325 0.5706 C 0 0 0 0 0 0 3.0041 0.1287 -0.1233 C 0 0 0 0 0 0 2.9559 1.3599 -0.8231 C 0 0 0 0 0 0 1.7812 2.1384 -0.7940 C 0 0 0 0 0 0 4.1595 1.8710 -1.5970 C 0 0 0 0 0 0 4.1884 -0.6460 -0.2000 N 0 0 0 0 0 0 5.0155 -0.9371 0.8167 C 0 0 0 0 0 0 4.7792 -0.6480 1.9892 O 0 0 0 0 0 0 6.3146 -1.6851 0.4501 C 0 0 2 0 0 0 6.0755 -2.4601 -0.2814 H 0 0 0 0 0 0 6.9591 -2.3772 1.6633 C 0 0 0 0 0 0 7.2737 -0.7709 -0.0838 O 0 0 0 0 0 0 7.2036 -0.3385 -1.3582 C 0 0 0 0 0 0 6.3514 -0.7221 -2.1614 O 0 0 0 0 0 0 8.2435 0.6619 -1.6821 C 0 0 0 0 0 0 8.4520 1.2831 -2.9453 C 0 0 0 0 0 0 9.4632 2.1341 -2.8817 N 0 0 0 0 0 0 9.9379 2.0873 -1.5640 O 0 0 0 0 0 0 9.1926 1.1993 -0.8546 C 0 0 0 0 0 0 9.5604 1.0322 0.5828 C 0 0 0 0 0 0 7.7194 1.1075 -4.2447 C 0 0 0 0 0 0 1.8277 -1.6739 1.2845 C 0 0 0 0 0 0 -1.2621 2.2692 -0.8783 H 0 0 0 0 0 0 -1.1510 2.3934 0.8825 H 0 0 0 0 0 0 -0.3667 3.6010 -0.1347 H 0 0 0 0 0 0 -0.1835 0.1203 1.1301 H 0 0 0 0 0 0 1.7458 3.0823 -1.3185 H 0 0 0 0 0 0 5.0351 1.9238 -0.9493 H 0 0 0 0 0 0 4.3821 1.2102 -2.4346 H 0 0 0 0 0 0 3.9827 2.8700 -1.9959 H 0 0 0 0 0 0 4.5651 -0.8040 -1.1257 H 0 0 0 0 0 0 7.8458 -2.9381 1.3692 H 0 0 0 0 0 0 7.2590 -1.6509 2.4200 H 0 0 0 0 0 0 6.2638 -3.0743 2.1323 H 0 0 0 0 0 0 9.8619 0.0054 0.7878 H 0 0 0 0 0 0 10.3893 1.6869 0.8526 H 0 0 0 0 0 0 8.7165 1.2752 1.2284 H 0 0 0 0 0 0 6.6720 1.3897 -4.1420 H 0 0 0 0 0 0 8.1520 1.7212 -5.0355 H 0 0 0 0 0 0 7.7553 0.0696 -4.5747 H 0 0 0 0 0 0 2.3085 -1.5903 2.2592 H 0 0 0 0 0 0 0.8050 -2.0161 1.4422 H 0 0 0 0 0 0 2.3444 -2.4386 0.7053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 25 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 30 1 0 0 0 8 31 1 0 0 0 8 32 1 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 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 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 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03564324 > 12_S_15_10_14_13 > -30.9351 > 6.34134e-05 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC03564324-404 $$$$ ZINC03566289 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.7640 0.3857 -3.0245 C 0 0 0 0 0 0 -1.5666 1.8385 -2.7443 C 0 0 0 0 0 0 -1.5369 2.5591 -1.5855 C 0 0 0 0 0 0 -1.2991 3.9152 -1.9470 C 0 0 0 0 0 0 -1.1913 4.0323 -3.2670 N 0 0 0 0 0 0 -1.3571 2.7744 -3.7372 N 0 0 0 0 0 0 -1.3281 2.5775 -4.7292 H 0 0 0 0 0 0 -1.1633 5.1336 -1.0834 C 0 0 0 0 0 0 -1.7316 1.8908 0.0937 S 0 0 0 0 0 0 -2.6562 0.7520 -0.0020 O 0 0 0 0 0 0 -1.9456 3.0188 1.0125 O 0 0 0 0 0 0 -0.1961 1.2234 0.4539 N 0 0 0 0 0 0 0.9812 1.8375 0.2848 C 0 0 0 0 0 0 1.3045 3.0006 1.0105 C 0 0 0 0 0 0 2.5450 3.6523 0.8261 C 0 0 0 0 0 0 3.4533 3.1027 -0.1109 C 0 0 0 0 0 0 3.1320 1.9378 -0.8350 C 0 0 0 0 0 0 1.8890 1.2901 -0.6421 C 0 0 0 0 0 0 1.4914 0.1497 -1.3125 O 0 0 0 0 0 0 2.3559 -0.3706 -2.3112 C 0 0 0 0 0 0 2.8666 4.9141 1.6469 C 0 0 0 0 0 0 2.8716 4.5598 3.1466 C 0 0 0 0 0 0 4.2431 5.5218 1.3007 C 0 0 0 0 0 0 1.7994 5.9944 1.3826 C 0 0 0 0 0 0 -2.7794 0.0807 -2.7694 H 0 0 0 0 0 0 -1.5950 0.1533 -4.0757 H 0 0 0 0 0 0 -1.0760 -0.2176 -2.4322 H 0 0 0 0 0 0 -0.4131 4.9770 -0.3107 H 0 0 0 0 0 0 -0.8651 6.0072 -1.6632 H 0 0 0 0 0 0 -2.1060 5.3662 -0.5887 H 0 0 0 0 0 0 -0.1516 0.2868 0.0850 H 0 0 0 0 0 0 0.5892 3.3896 1.7205 H 0 0 0 0 0 0 4.4149 3.5555 -0.2953 H 0 0 0 0 0 0 3.8617 1.5617 -1.5346 H 0 0 0 0 0 0 2.5362 0.3593 -3.1018 H 0 0 0 0 0 0 3.3093 -0.6884 -1.8870 H 0 0 0 0 0 0 1.8919 -1.2440 -2.7693 H 0 0 0 0 0 0 3.6074 3.7850 3.3654 H 0 0 0 0 0 0 3.1158 5.4269 3.7611 H 0 0 0 0 0 0 1.9026 4.1921 3.4848 H 0 0 0 0 0 0 4.3013 5.8153 0.2518 H 0 0 0 0 0 0 4.4401 6.4168 1.8919 H 0 0 0 0 0 0 5.0559 4.8239 1.5046 H 0 0 0 0 0 0 0.8046 5.6760 1.6943 H 0 0 0 0 0 0 2.0202 6.9139 1.9255 H 0 0 0 0 0 0 1.7474 6.2450 0.3224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 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 6 7 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 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 31 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 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 38 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 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03566289 > -15.8704 > 8.05382e-05 > 1 > ZINC03566289-405 $$$$ ZINC03566469 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.0018 6.0990 -3.9013 C 0 0 0 0 0 0 3.1796 7.3041 -3.0368 C 0 0 0 0 0 0 4.2483 7.8115 -2.3535 C 0 0 0 0 0 0 3.8024 8.9905 -1.6965 C 0 0 0 0 0 0 2.5151 9.2023 -1.9471 N 0 0 0 0 0 0 2.1524 8.1855 -2.7637 N 0 0 0 0 0 0 1.2098 8.1151 -3.1268 H 0 0 0 0 0 0 4.5589 9.9382 -0.8129 C 0 0 0 0 0 0 5.9168 7.1033 -2.2490 S 0 0 0 0 0 0 6.8546 8.2283 -2.3588 O 0 0 0 0 0 0 5.9447 5.9665 -3.1798 O 0 0 0 0 0 0 6.0091 6.4883 -0.6594 N 0 0 1 0 0 0 4.9772 5.6146 -0.2896 N 0 0 0 0 0 0 5.2431 4.3088 -0.2186 C 0 0 0 0 0 0 6.3994 3.8897 -0.2609 O 0 0 0 0 0 0 4.1024 3.3870 -0.0470 C 0 0 0 0 0 0 4.0832 2.0698 0.3330 C 0 0 0 0 0 0 2.7712 1.5070 0.3575 C 0 0 0 0 0 0 1.8080 2.4103 -0.0107 C 0 0 0 0 0 0 2.4896 3.9621 -0.4145 S 0 0 0 0 0 0 0.3462 2.1255 -0.0821 C 0 0 0 0 0 0 0.0710 0.6117 -0.1102 C 0 0 0 0 0 0 0.9262 -0.1541 0.9260 C 0 0 2 0 0 0 0.6682 0.2518 1.9057 H 0 0 0 0 0 0 2.4430 0.0845 0.7171 C 0 0 0 0 0 0 0.5870 -1.6522 0.9373 C 0 0 0 0 0 0 3.2800 5.1922 -3.3634 H 0 0 0 0 0 0 1.9692 5.9898 -4.2323 H 0 0 0 0 0 0 3.6340 6.1657 -4.7874 H 0 0 0 0 0 0 5.3175 10.4754 -1.3821 H 0 0 0 0 0 0 3.8989 10.6776 -0.3587 H 0 0 0 0 0 0 5.0642 9.4043 -0.0084 H 0 0 0 0 0 0 6.8816 5.9576 -0.5838 H 0 0 0 0 0 0 4.0371 5.9832 -0.2964 H 0 0 0 0 0 0 4.9675 1.5022 0.5851 H 0 0 0 0 0 0 -0.0914 2.6025 -0.9597 H 0 0 0 0 0 0 -0.1417 2.5679 0.7871 H 0 0 0 0 0 0 -0.9923 0.4273 0.0474 H 0 0 0 0 0 0 0.3044 0.2298 -1.1052 H 0 0 0 0 0 0 2.9885 -0.2165 1.6123 H 0 0 0 0 0 0 2.8009 -0.5652 -0.0825 H 0 0 0 0 0 0 0.8068 -2.1180 -0.0240 H 0 0 0 0 0 0 1.1601 -2.1791 1.7009 H 0 0 0 0 0 0 -0.4698 -1.8153 1.1509 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 6 1 0 0 0 2 3 2 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 6 7 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 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 33 1 0 0 0 13 14 1 0 0 0 13 34 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 35 1 0 0 0 18 25 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 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03566469 > 23_R_25_22_26_24 > -9.88793 > 0.000100423 > 1 > 12_R_9_13_33 > 23_R_25_22_26_24 > 12_R_9_13_33 > 23_R_25_22_26_24 > ZINC03566469-406 $$$$ ZINC03572951 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.1985 -8.8316 -2.2324 C 0 0 0 0 0 0 -3.1748 -7.5747 -1.5799 O 0 0 0 0 0 0 -2.4838 -7.4424 -0.4326 C 0 0 0 0 0 0 -1.8577 -8.3659 0.0911 O 0 0 0 0 0 0 -2.5535 -6.0654 0.1372 C 0 0 0 0 0 0 -1.8783 -5.7832 1.3468 C 0 0 0 0 0 0 -1.9240 -4.4936 1.9110 C 0 0 0 0 0 0 -2.6498 -3.4679 1.2738 C 0 0 0 0 0 0 -3.3212 -3.7371 0.0647 C 0 0 0 0 0 0 -3.2756 -5.0269 -0.4995 C 0 0 0 0 0 0 -2.6810 -2.0712 1.8713 C 0 0 0 0 0 0 -1.5661 -1.2409 1.4130 N 0 0 0 0 0 0 -1.5494 -0.5860 0.2481 C 0 0 0 0 0 0 -2.4818 -0.4728 -0.5477 O 0 0 0 0 0 0 -0.1571 -0.0014 0.0329 C 0 0 2 0 0 0 0.3037 -0.4724 -0.8364 H 0 0 0 0 0 0 0.4718 -0.4976 1.2417 N 0 0 0 0 0 0 -0.3588 -1.2189 1.9956 C 0 0 0 0 0 0 -0.0405 -1.7657 3.0476 O 0 0 0 0 0 0 -0.1055 1.5486 -0.0711 C 0 0 0 0 0 0 -0.6822 2.0683 -1.4100 C 0 0 0 0 0 0 -0.6254 3.6011 -1.5097 C 0 0 0 0 0 0 0.8055 4.1194 -1.3150 C 0 0 0 0 0 0 1.3852 3.6288 0.0182 C 0 0 0 0 0 0 1.3305 2.0959 0.1215 C 0 0 0 0 0 0 -2.1910 -9.1442 -2.5099 H 0 0 0 0 0 0 -3.6347 -9.5957 -1.5876 H 0 0 0 0 0 0 -3.7982 -8.7681 -3.1401 H 0 0 0 0 0 0 -1.3178 -6.5596 1.8490 H 0 0 0 0 0 0 -1.3956 -4.2935 2.8331 H 0 0 0 0 0 0 -3.8686 -2.9516 -0.4380 H 0 0 0 0 0 0 -3.8000 -5.2049 -1.4272 H 0 0 0 0 0 0 -2.6709 -2.1447 2.9604 H 0 0 0 0 0 0 -3.6279 -1.5906 1.6192 H 0 0 0 0 0 0 1.4419 -0.3571 1.4717 H 0 0 0 0 0 0 -0.7230 1.9601 0.7301 H 0 0 0 0 0 0 -0.1313 1.6305 -2.2438 H 0 0 0 0 0 0 -1.7185 1.7541 -1.5342 H 0 0 0 0 0 0 -1.2819 4.0419 -0.7582 H 0 0 0 0 0 0 -1.0086 3.9241 -2.4786 H 0 0 0 0 0 0 0.8151 5.2097 -1.3480 H 0 0 0 0 0 0 1.4356 3.7803 -2.1386 H 0 0 0 0 0 0 0.8282 4.0723 0.8449 H 0 0 0 0 0 0 2.4151 3.9723 0.1232 H 0 0 0 0 0 0 1.7276 1.8047 1.0941 H 0 0 0 0 0 0 1.9939 1.6580 -0.6258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 18 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 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 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 25 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 M END > ZINC03572951 > 15_R_17_13_20_16 > 5.03476 > 8.58497e-05 > 1 > 15_R_17_13_20_16 > 15_R_17_13_20_16 > ZINC03572951-407 $$$$ ZINC03577808 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.3277 -7.7459 -4.6757 C 0 0 0 0 0 0 4.3809 -6.6238 -5.0870 C 0 0 0 0 0 0 4.7727 -5.7920 -5.9044 O 0 0 0 0 0 0 3.0238 -6.5986 -4.4696 C 0 0 0 0 0 0 2.5846 -7.6049 -3.5788 C 0 0 0 0 0 0 1.2976 -7.5458 -3.0095 C 0 0 0 0 0 0 0.4192 -6.4783 -3.3175 C 0 0 0 0 0 0 0.8562 -5.4751 -4.2122 C 0 0 0 0 0 0 2.1451 -5.5391 -4.7814 C 0 0 0 0 0 0 -0.0602 -4.3079 -4.5600 C 0 0 0 0 0 0 -0.2790 -3.2871 -3.5184 N 0 0 0 0 0 0 0.4175 -3.0783 -2.3886 C 0 0 0 0 0 0 1.4321 -3.6574 -2.0027 O 0 0 0 0 0 0 -0.2468 -1.9506 -1.6036 C 0 0 2 0 0 0 -0.6571 -2.3492 -0.6749 H 0 0 0 0 0 0 -1.3278 -1.6562 -2.5196 N 0 0 0 0 0 0 -1.3129 -2.4362 -3.5995 C 0 0 0 0 0 0 -2.1333 -2.3622 -4.5099 O 0 0 0 0 0 0 0.6569 -0.7134 -1.3348 C 0 0 0 0 0 0 -0.1683 0.5362 -0.9379 C 0 0 0 0 0 0 0.7233 1.7599 -0.6713 C 0 0 0 0 0 0 1.7774 1.4594 0.4022 C 0 0 0 0 0 0 2.6169 0.2361 0.0117 C 0 0 0 0 0 0 1.7281 -0.9898 -0.2520 C 0 0 0 0 0 0 -0.8494 -6.3500 -2.7898 O 0 0 0 0 0 0 -1.2766 -7.3022 -1.8279 C 0 0 0 0 0 0 4.9164 -8.7131 -4.9622 H 0 0 0 0 0 0 6.2913 -7.6217 -5.1693 H 0 0 0 0 0 0 5.4890 -7.7295 -3.5983 H 0 0 0 0 0 0 3.2229 -8.4340 -3.3139 H 0 0 0 0 0 0 1.0093 -8.3347 -2.3327 H 0 0 0 0 0 0 2.4689 -4.7592 -5.4567 H 0 0 0 0 0 0 -1.0213 -4.7330 -4.8561 H 0 0 0 0 0 0 0.3215 -3.8037 -5.4485 H 0 0 0 0 0 0 -2.0215 -0.9435 -2.3638 H 0 0 0 0 0 0 1.1852 -0.4766 -2.2608 H 0 0 0 0 0 0 -0.7606 0.3178 -0.0481 H 0 0 0 0 0 0 -0.8773 0.7969 -1.7239 H 0 0 0 0 0 0 1.2181 2.0612 -1.5958 H 0 0 0 0 0 0 0.1099 2.6070 -0.3615 H 0 0 0 0 0 0 2.4244 2.3261 0.5435 H 0 0 0 0 0 0 1.2879 1.2800 1.3605 H 0 0 0 0 0 0 3.3347 0.0107 0.8014 H 0 0 0 0 0 0 3.2035 0.4616 -0.8801 H 0 0 0 0 0 0 1.2438 -1.2930 0.6773 H 0 0 0 0 0 0 2.3698 -1.8212 -0.5435 H 0 0 0 0 0 0 -1.3233 -8.3052 -2.2540 H 0 0 0 0 0 0 -0.6222 -7.3080 -0.9552 H 0 0 0 0 0 0 -2.2786 -7.0427 -1.4866 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 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 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 17 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 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 36 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 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 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03577808 > 14_R_16_12_19_15 > 11.1993 > 0.000112386 > 1 > 14_R_16_12_19_15 > 14_R_16_12_19_15 > ZINC03577808-408 $$$$ ZINC03577809 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.8802 -2.5013 6.3147 C 0 0 0 0 0 0 1.1789 -3.0386 5.0720 C 0 0 0 0 0 0 0.5723 -4.1058 5.1528 O 0 0 0 0 0 0 1.2697 -2.2332 3.8203 C 0 0 0 0 0 0 1.9126 -0.9746 3.7815 C 0 0 0 0 0 0 1.9822 -0.2424 2.5804 C 0 0 0 0 0 0 1.4110 -0.7522 1.3889 C 0 0 0 0 0 0 0.7663 -2.0098 1.4278 C 0 0 0 0 0 0 0.6955 -2.7377 2.6338 C 0 0 0 0 0 0 0.1485 -2.5916 0.1611 C 0 0 0 0 0 0 1.0855 -3.0018 -0.9001 N 0 0 0 0 0 0 2.3737 -3.3555 -0.7655 C 0 0 0 0 0 0 3.0205 -3.5192 0.2686 O 0 0 0 0 0 0 2.9628 -3.5749 -2.1496 C 0 0 1 0 0 0 3.2263 -4.6289 -2.2470 H 0 0 0 0 0 0 1.7922 -3.2855 -2.9483 N 0 0 0 0 0 0 0.7385 -2.9612 -2.1974 C 0 0 0 0 0 0 -0.3644 -2.6743 -2.6543 O 0 0 0 0 0 0 4.1764 -2.6688 -2.4872 C 0 0 0 0 0 0 3.8845 -1.1492 -2.3984 C 0 0 0 0 0 0 5.1310 -0.3105 -2.7213 C 0 0 0 0 0 0 5.7012 -0.6682 -4.1016 C 0 0 0 0 0 0 6.0013 -2.1712 -4.1998 C 0 0 0 0 0 0 4.7538 -3.0101 -3.8784 C 0 0 0 0 0 0 1.4476 -0.0938 0.1767 O 0 0 0 0 0 0 2.1003 1.1651 0.1128 C 0 0 0 0 0 0 1.4413 -1.5511 6.6167 H 0 0 0 0 0 0 1.7740 -3.2069 7.1383 H 0 0 0 0 0 0 2.9425 -2.3596 6.1186 H 0 0 0 0 0 0 2.3634 -0.5502 4.6657 H 0 0 0 0 0 0 2.4856 0.7115 2.6004 H 0 0 0 0 0 0 0.2061 -3.7018 2.6469 H 0 0 0 0 0 0 -0.4636 -3.4565 0.4176 H 0 0 0 0 0 0 -0.5466 -1.8423 -0.2228 H 0 0 0 0 0 0 1.7720 -3.3065 -3.9545 H 0 0 0 0 0 0 4.9507 -2.8938 -1.7504 H 0 0 0 0 0 0 3.0809 -0.8758 -3.0834 H 0 0 0 0 0 0 3.5379 -0.8872 -1.3987 H 0 0 0 0 0 0 5.8910 -0.4757 -1.9562 H 0 0 0 0 0 0 4.8839 0.7512 -2.6844 H 0 0 0 0 0 0 6.6090 -0.0936 -4.2901 H 0 0 0 0 0 0 4.9896 -0.3835 -4.8780 H 0 0 0 0 0 0 6.8055 -2.4302 -3.5095 H 0 0 0 0 0 0 6.3651 -2.4126 -5.1994 H 0 0 0 0 0 0 5.0097 -4.0694 -3.9266 H 0 0 0 0 0 0 3.9998 -2.8410 -4.6482 H 0 0 0 0 0 0 3.1550 1.0807 0.3781 H 0 0 0 0 0 0 2.0480 1.5440 -0.9078 H 0 0 0 0 0 0 1.6191 1.8974 0.7623 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 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 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 17 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 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 36 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 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 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03577809 > 14_S_16_12_19_15 > 10.2375 > 0.000112938 > 1 > 14_S_16_12_19_15 > 14_S_16_12_19_15 > ZINC03577809-409 $$$$ ZINC03592794 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.6583 8.2154 -4.3835 C 0 0 0 0 0 0 -6.4520 6.9661 -3.5013 C 0 0 0 0 0 0 -7.8064 6.3637 -3.0784 C 0 0 0 0 0 0 -5.5685 5.9528 -4.1326 N 0 0 0 0 0 0 -5.6208 5.8028 -5.5517 C 0 0 0 0 0 0 -6.7512 5.2228 -6.1696 C 0 0 0 0 0 0 -6.8063 5.0978 -7.5714 C 0 0 0 0 0 0 -5.7335 5.5504 -8.3633 C 0 0 0 0 0 0 -4.6021 6.1248 -7.7530 C 0 0 0 0 0 0 -4.5447 6.2508 -6.3516 C 0 0 0 0 0 0 -4.7187 5.1634 -3.4153 C 0 0 0 0 0 0 -3.9966 4.3140 -3.9469 O 0 0 0 0 0 0 -4.6360 5.3229 -1.8848 C 0 0 0 0 0 0 -3.8493 4.2452 -1.2802 N 0 0 0 0 0 0 -2.5615 4.3469 -0.9513 C 0 0 0 0 0 0 -1.8321 5.3225 -1.1308 O 0 0 0 0 0 0 -2.1182 3.0507 -0.2701 C 0 0 0 0 0 0 -1.0924 2.2957 -1.1606 C 0 0 0 0 0 0 -1.0816 0.7596 -0.9999 C 0 0 0 0 0 0 -0.4526 0.2468 0.3042 C 0 0 0 0 0 0 -1.0677 0.8175 1.5927 C 0 0 0 0 0 0 -0.6956 2.2909 1.8238 C 0 0 0 0 0 0 -1.6311 3.3316 1.1784 C 0 0 0 0 0 0 -3.4105 2.3846 -0.2577 N 0 0 0 0 0 0 -4.3758 3.1007 -0.8345 C 0 0 0 0 0 0 -5.5531 2.7617 -0.9132 O 0 0 0 0 0 0 -7.2183 7.9896 -5.2919 H 0 0 0 0 0 0 -7.2128 8.9855 -3.8466 H 0 0 0 0 0 0 -5.7036 8.6505 -4.6816 H 0 0 0 0 0 0 -5.9713 7.3522 -2.6033 H 0 0 0 0 0 0 -7.6881 5.4503 -2.4951 H 0 0 0 0 0 0 -8.3694 7.0693 -2.4668 H 0 0 0 0 0 0 -8.4284 6.1240 -3.9399 H 0 0 0 0 0 0 -7.5738 4.8566 -5.5748 H 0 0 0 0 0 0 -7.6702 4.6485 -8.0390 H 0 0 0 0 0 0 -5.7751 5.4504 -9.4382 H 0 0 0 0 0 0 -3.7751 6.4652 -8.3588 H 0 0 0 0 0 0 -3.6706 6.6879 -5.8907 H 0 0 0 0 0 0 -5.6346 5.3270 -1.4486 H 0 0 0 0 0 0 -4.1858 6.2896 -1.6548 H 0 0 0 0 0 0 -0.0914 2.6972 -0.9965 H 0 0 0 0 0 0 -1.3077 2.5043 -2.2113 H 0 0 0 0 0 0 -0.5114 0.3381 -1.8289 H 0 0 0 0 0 0 -2.0845 0.3493 -1.1176 H 0 0 0 0 0 0 -0.5464 -0.8399 0.3233 H 0 0 0 0 0 0 0.6203 0.4443 0.2931 H 0 0 0 0 0 0 -2.1474 0.6701 1.6208 H 0 0 0 0 0 0 -0.6714 0.2376 2.4276 H 0 0 0 0 0 0 0.3286 2.4644 1.4905 H 0 0 0 0 0 0 -0.6779 2.4835 2.8974 H 0 0 0 0 0 0 -1.1097 4.2905 1.2126 H 0 0 0 0 0 0 -2.4982 3.4686 1.8266 H 0 0 0 0 0 0 -3.5617 1.4732 0.1415 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 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 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 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 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 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 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 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 51 1 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 M END > ZINC03592794 > 20.0281 > 4.6683e-05 > 1 > ZINC03592794-410 $$$$ ZINC03605046 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8351 7.2778 -1.0542 C 0 0 0 0 0 0 0.2287 6.2850 -0.6327 C 0 0 0 0 0 0 1.5639 6.7005 -0.4726 C 0 0 0 0 0 0 2.5501 5.7750 -0.0845 C 0 0 0 0 0 0 2.2128 4.4185 0.1484 C 0 0 0 0 0 0 0.8715 4.0029 -0.0134 C 0 0 0 0 0 0 -0.1163 4.9384 -0.4057 C 0 0 0 0 0 0 0.6219 2.6273 0.2379 N 0 0 0 0 0 0 -0.5188 1.9221 0.2029 C 0 0 0 0 0 0 -1.6262 2.3861 -0.0693 O 0 0 0 0 0 0 -0.3761 0.4354 0.5424 C 0 0 0 0 0 0 -1.6435 -0.2710 0.3452 N 0 0 0 0 0 0 -2.5400 -0.4997 1.3162 C 0 0 0 0 0 0 -2.4246 -0.2317 2.5111 O 0 0 0 0 0 0 -3.7803 -1.1304 0.7025 C 0 0 2 0 0 0 -4.4031 -0.2835 0.4058 H 0 0 0 0 0 0 -4.6630 -2.1301 1.4531 C 0 0 0 0 0 0 -5.8135 -2.5270 0.4883 C 0 0 0 0 0 0 -5.3327 -2.9692 -0.9262 C 0 0 0 0 0 0 -4.2862 -2.0161 -1.5655 C 0 0 0 0 0 0 -3.1889 -1.7978 -0.5218 C 0 0 1 0 0 0 -2.7793 -2.7743 -0.2553 H 0 0 0 0 0 0 -1.9679 -0.9257 -0.7800 C 0 0 0 0 0 0 -1.3443 -0.9256 -1.8401 O 0 0 0 0 0 0 3.1253 3.4535 0.5303 O 0 0 0 0 0 0 4.4807 3.8421 0.7014 C 0 0 0 0 0 0 -0.9798 7.2375 -2.1341 H 0 0 0 0 0 0 -1.7869 7.0514 -0.5723 H 0 0 0 0 0 0 -0.5546 8.2955 -0.7817 H 0 0 0 0 0 0 1.8384 7.7308 -0.6477 H 0 0 0 0 0 0 3.5610 6.1343 0.0267 H 0 0 0 0 0 0 -1.1460 4.6463 -0.5407 H 0 0 0 0 0 0 1.4560 2.1172 0.4863 H 0 0 0 0 0 0 0.4042 -0.0033 -0.0819 H 0 0 0 0 0 0 -0.0412 0.3386 1.5765 H 0 0 0 0 0 0 -5.0613 -1.6809 2.3641 H 0 0 0 0 0 0 -4.0876 -3.0059 1.7563 H 0 0 0 0 0 0 -6.4830 -1.6728 0.3742 H 0 0 0 0 0 0 -6.4173 -3.3166 0.9376 H 0 0 0 0 0 0 -6.1905 -3.0753 -1.5917 H 0 0 0 0 0 0 -4.8955 -3.9658 -0.8472 H 0 0 0 0 0 0 -4.7443 -1.0677 -1.8500 H 0 0 0 0 0 0 -3.8704 -2.4528 -2.4747 H 0 0 0 0 0 0 5.0687 2.9749 1.0016 H 0 0 0 0 0 0 4.9068 4.2226 -0.2279 H 0 0 0 0 0 0 4.5839 4.5960 1.4830 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 31 1 0 0 0 5 6 2 0 0 0 5 25 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 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 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 15 21 1 0 0 0 15 17 1 0 0 0 17 18 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 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03605046 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > -11.2517 > 7.88102e-05 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > ZINC03605046-411 $$$$ ZINC03610266 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -8.2086 -1.5696 -3.7942 C 0 0 0 0 0 0 -7.1840 -0.6472 -3.4693 O 0 0 0 0 0 0 -7.2805 0.0700 -2.3346 C 0 0 0 0 0 0 -8.2228 -0.0325 -1.5468 O 0 0 0 0 0 0 -6.1309 0.9984 -2.1295 C 0 0 0 0 0 0 -6.1034 1.8206 -0.9797 C 0 0 0 0 0 0 -5.0323 2.7074 -0.7561 C 0 0 0 0 0 0 -3.9742 2.7866 -1.6830 C 0 0 0 0 0 0 -3.9890 1.9672 -2.8291 C 0 0 0 0 0 0 -5.0603 1.0804 -3.0527 C 0 0 0 0 0 0 -2.8068 3.7251 -1.4281 C 0 0 0 0 0 0 -1.7560 3.1012 -0.6233 N 0 0 0 0 0 0 -0.8311 2.2708 -1.1144 C 0 0 0 0 0 0 -0.6162 2.0159 -2.3001 O 0 0 0 0 0 0 -0.0482 1.6568 0.0444 C 0 0 0 0 0 0 1.4436 2.0801 -0.0127 C 0 0 0 0 0 0 2.2241 1.8652 1.3006 C 0 0 0 0 0 0 2.8185 0.4591 1.5005 C 0 0 0 0 0 0 1.9691 -0.7314 1.0204 C 0 0 0 0 0 0 0.4536 -0.6015 1.2441 C 0 0 0 0 0 0 -0.2565 0.1257 0.0865 C 0 0 0 0 0 0 -0.7519 2.3057 1.1355 N 0 0 0 0 0 0 -1.7370 3.1027 0.7174 C 0 0 0 0 0 0 -2.4911 3.7228 1.4621 O 0 0 0 0 0 0 -7.9787 -2.0636 -4.7380 H 0 0 0 0 0 0 -8.3016 -2.3346 -3.0221 H 0 0 0 0 0 0 -9.1686 -1.0625 -3.8991 H 0 0 0 0 0 0 -6.9083 1.7727 -0.2593 H 0 0 0 0 0 0 -5.0237 3.3234 0.1326 H 0 0 0 0 0 0 -3.1732 2.0110 -3.5375 H 0 0 0 0 0 0 -5.0453 0.4640 -3.9400 H 0 0 0 0 0 0 -3.1711 4.6292 -0.9366 H 0 0 0 0 0 0 -2.3928 4.0562 -2.3821 H 0 0 0 0 0 0 1.9485 1.5724 -0.8365 H 0 0 0 0 0 0 1.4976 3.1423 -0.2597 H 0 0 0 0 0 0 1.6065 2.1230 2.1602 H 0 0 0 0 0 0 3.0499 2.5773 1.3335 H 0 0 0 0 0 0 3.0406 0.3337 2.5613 H 0 0 0 0 0 0 3.7854 0.4063 0.9978 H 0 0 0 0 0 0 2.3272 -1.6249 1.5341 H 0 0 0 0 0 0 2.1662 -0.9174 -0.0364 H 0 0 0 0 0 0 0.2337 -0.1389 2.2067 H 0 0 0 0 0 0 0.0380 -1.6086 1.3003 H 0 0 0 0 0 0 -1.3257 -0.0867 0.1502 H 0 0 0 0 0 0 0.0587 -0.3126 -0.8625 H 0 0 0 0 0 0 -0.5573 2.1341 2.1080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 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 1 0 0 0 20 42 1 0 0 0 20 43 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 24 2 0 0 0 M END > ZINC03610266 > 13.1142 > 8.46208e-05 > 1 > ZINC03610266-412 $$$$ ZINC03640328 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.9799 0.4585 0.8092 C 0 0 0 0 0 0 -0.2150 -0.2501 0.1762 C 0 0 0 0 0 0 -1.1764 -0.5542 0.8822 O 0 0 0 0 0 0 -0.1612 -0.5949 -1.3490 C 0 0 2 0 0 0 -1.5979 -0.6861 -1.9610 C 0 0 0 0 0 0 -2.0048 -2.1753 -2.0082 C 0 0 0 0 0 0 -0.8485 -2.9125 -1.3285 C 0 0 2 0 0 0 -1.0515 -2.8560 -0.2574 H 0 0 0 0 0 0 0.3892 -2.0424 -1.6407 C 0 0 2 0 0 0 1.5695 -2.5576 -0.7718 C 0 0 0 0 0 0 1.8295 -4.0714 -0.9718 C 0 0 0 0 0 0 0.5492 -4.9188 -0.7391 C 0 0 1 0 0 0 0.2615 -4.7183 0.2959 H 0 0 0 0 0 0 -0.6300 -4.4103 -1.6234 C 0 0 1 0 0 0 -0.3955 -4.5325 -2.6784 H 0 0 0 0 0 0 -1.8779 -5.2498 -1.4041 C 0 0 0 0 0 0 -1.8597 -6.4717 -0.8471 C 0 0 0 0 0 0 -0.6191 -7.1144 -0.4317 C 0 0 0 0 0 0 -0.6983 -8.2480 0.3008 C 0 0 0 0 0 0 0.4876 -8.9671 0.7806 C 0 0 0 0 0 0 0.4106 -9.9706 1.4838 O 0 0 0 0 0 0 1.8632 -8.4547 0.3705 C 0 0 0 0 0 0 1.8437 -6.9358 0.1458 C 0 0 0 0 0 0 0.7249 -6.4685 -0.8246 C 0 0 2 0 0 0 1.0945 -6.9133 -2.2606 C 0 0 0 0 0 0 -3.0296 -7.1156 -0.6941 F 0 0 0 0 0 0 0.8175 -2.1407 -3.1426 C 0 0 0 0 0 0 0.6712 0.3505 -2.0482 O 0 0 0 0 0 0 0.3738 1.6646 -2.1598 C 0 0 0 0 0 0 -0.6130 2.2279 -1.6934 O 0 0 0 0 0 0 1.4222 2.4292 -2.9505 C 0 0 0 0 0 0 1.0982 0.1384 1.8439 H 0 0 0 0 0 0 1.8976 0.2306 0.2683 H 0 0 0 0 0 0 0.8214 1.5365 0.7969 H 0 0 0 0 0 0 -2.3224 -0.1012 -1.3914 H 0 0 0 0 0 0 -1.6184 -0.2768 -2.9711 H 0 0 0 0 0 0 -2.9510 -2.3507 -1.4946 H 0 0 0 0 0 0 -2.1233 -2.5041 -3.0413 H 0 0 0 0 0 0 1.3660 -2.4074 0.2884 H 0 0 0 0 0 0 2.4748 -1.9890 -0.9879 H 0 0 0 0 0 0 2.6112 -4.3672 -0.2731 H 0 0 0 0 0 0 2.2382 -4.2594 -1.9632 H 0 0 0 0 0 0 -2.8212 -4.8287 -1.7189 H 0 0 0 0 0 0 -1.6562 -8.6690 0.5686 H 0 0 0 0 0 0 2.1710 -8.9779 -0.5339 H 0 0 0 0 0 0 2.5840 -8.7132 1.1463 H 0 0 0 0 0 0 2.8237 -6.6270 -0.2181 H 0 0 0 0 0 0 1.7167 -6.4489 1.1145 H 0 0 0 0 0 0 2.0417 -6.4851 -2.5876 H 0 0 0 0 0 0 1.1926 -7.9964 -2.3321 H 0 0 0 0 0 0 0.3374 -6.6306 -2.9911 H 0 0 0 0 0 0 1.7129 -1.5490 -3.3345 H 0 0 0 0 0 0 1.0584 -3.1501 -3.4657 H 0 0 0 0 0 0 0.0499 -1.7758 -3.8239 H 0 0 0 0 0 0 1.5353 1.9960 -3.9439 H 0 0 0 0 0 0 1.1272 3.4729 -3.0580 H 0 0 0 0 0 0 2.3833 2.3902 -2.4389 H 0 0 0 0 0 0 1 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 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 35 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 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 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 13 1 0 0 0 12 24 1 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 16 43 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 24 1 0 0 0 18 19 2 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 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 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 31 57 1 0 0 0 M END > ZINC03640328 > 4_S_28_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_27 > 12_S_24_14_11_13 > 14_R_16_7_12_15 > 24_R_18_12_23_25 > 30.1369 > 0.000108752 > 1 > 4_S_28_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_27 > 12_S_24_14_11_13 > 14_R_16_7_12_15 > 24_R_18_12_23_25 > 4_S_28_2_9_5 > 7_S_9_14_6_8 > 9_S_4_7_10_27 > 12_S_24_14_11_13 > 14_R_16_7_12_15 > 24_R_18_12_23_25 > ZINC03640328-413 $$$$ ZINC03645549 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 2.3558 2.6198 -0.0750 C 0 0 0 0 0 0 1.3710 1.6325 -0.7455 C 0 0 0 0 0 0 1.1668 2.1434 -2.1909 C 0 0 0 0 0 0 0.0347 1.4349 -2.9394 C 0 0 0 0 0 0 -1.2945 1.5174 -2.1692 C 0 0 0 0 0 0 -1.2291 0.9587 -0.7181 C 0 0 1 0 0 0 -0.0120 1.6526 -0.0013 C 0 0 1 0 0 0 -0.2683 2.7138 0.0018 H 0 0 0 0 0 0 0.0512 1.2760 1.4948 C 0 0 0 0 0 0 -1.2376 1.6803 2.2310 C 0 0 0 0 0 0 -2.5423 1.0997 1.6208 C 0 0 2 0 0 0 -2.5287 1.3852 0.0726 C 0 0 2 0 0 0 -2.5194 2.4738 -0.0051 H 0 0 0 0 0 0 -3.8799 0.9845 -0.5781 C 0 0 0 0 0 0 -5.0335 1.7867 0.0385 C 0 0 2 0 0 0 -4.8172 2.8226 -0.2219 H 0 0 0 0 0 0 -5.1701 1.6158 1.5867 C 0 0 1 0 0 0 -3.7663 1.8810 2.2476 C 0 0 1 0 0 0 -3.5597 2.9249 2.0081 H 0 0 0 0 0 0 -3.8052 1.8736 3.8087 C 0 0 0 0 0 0 -5.1198 2.3302 4.4156 C 0 0 0 0 0 0 -6.2085 2.6517 3.6945 C 0 0 0 0 0 0 -6.2185 2.6317 2.1705 C 0 0 1 0 0 0 -7.2113 2.3181 1.8450 H 0 0 0 0 0 0 -6.0566 4.0824 1.6949 C 0 0 0 0 0 0 -6.6753 4.4859 0.7123 O 0 0 0 0 0 0 -7.4642 2.9876 4.3912 C 0 0 0 0 0 0 -8.4996 3.3121 3.8151 O 0 0 0 0 0 0 -5.7148 0.1934 1.9053 C 0 0 0 0 0 0 -6.2408 1.4555 -0.6149 O 0 0 0 0 0 0 -2.5934 -0.4219 1.9565 C 0 0 0 0 0 0 -1.1237 -0.5891 -0.8120 C 0 0 0 0 0 0 2.0647 0.2516 -0.7458 C 0 0 0 0 0 0 2.6970 2.2707 0.8990 H 0 0 0 0 0 0 3.2524 2.7559 -0.6811 H 0 0 0 0 0 0 1.9112 3.6059 0.0636 H 0 0 0 0 0 0 2.0924 2.0516 -2.7610 H 0 0 0 0 0 0 0.9378 3.2102 -2.1701 H 0 0 0 0 0 0 0.3094 0.4019 -3.1454 H 0 0 0 0 0 0 -0.0913 1.8985 -3.9184 H 0 0 0 0 0 0 -2.0448 0.9845 -2.7529 H 0 0 0 0 0 0 -1.6131 2.5606 -2.1496 H 0 0 0 0 0 0 0.2659 0.2175 1.6233 H 0 0 0 0 0 0 0.8712 1.7926 1.9887 H 0 0 0 0 0 0 -1.1450 1.3864 3.2771 H 0 0 0 0 0 0 -1.2865 2.7701 2.2344 H 0 0 0 0 0 0 -3.8774 1.2075 -1.6427 H 0 0 0 0 0 0 -4.0717 -0.0835 -0.5128 H 0 0 0 0 0 0 -3.6189 0.8831 4.2158 H 0 0 0 0 0 0 -3.0152 2.5120 4.2054 H 0 0 0 0 0 0 -5.1581 2.3394 5.4968 H 0 0 0 0 0 0 -5.3405 4.6917 2.2469 H 0 0 0 0 0 0 -7.4169 2.9370 5.4793 H 0 0 0 0 0 0 -5.6479 -0.0539 2.9636 H 0 0 0 0 0 0 -6.7647 0.1027 1.6251 H 0 0 0 0 0 0 -5.2047 -0.5922 1.3568 H 0 0 0 0 0 0 -6.8581 2.1623 -0.4758 H 0 0 0 0 0 0 -1.6047 -0.8565 2.0809 H 0 0 0 0 0 0 -3.1148 -0.6465 2.8820 H 0 0 0 0 0 0 -3.0791 -1.0133 1.1858 H 0 0 0 0 0 0 -0.7115 -1.0464 0.0823 H 0 0 0 0 0 0 -2.0929 -1.0482 -0.9964 H 0 0 0 0 0 0 -0.5038 -0.9274 -1.6358 H 0 0 0 0 0 0 1.5479 -0.4907 -1.3447 H 0 0 0 0 0 0 3.0703 0.3222 -1.1616 H 0 0 0 0 0 0 2.1661 -0.1503 0.2619 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 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 12 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 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 45 1 0 0 0 10 46 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 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 15 17 1 0 0 0 15 30 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 M END > ZINC03645549 > 6_S_12_7_5_32 > 7_S_6_2_9_8 > 11_R_18_12_10_31 > 12_R_11_6_14_13 > 15_R_30_17_14_16 > 17_S_15_23_18_29 > 18_S_17_11_20_19 > 23_S_25_22_17_24 > 42.0139 > 9.22671e-05 > 1 > 6_S_12_7_5_32 > 7_S_6_2_9_8 > 11_R_18_12_10_31 > 12_R_11_6_14_13 > 15_R_30_17_14_16 > 17_S_15_23_18_29 > 18_S_17_11_20_19 > 23_S_25_22_17_24 > 6_S_12_7_5_32 > 7_S_6_2_9_8 > 11_R_18_12_10_31 > 12_R_11_6_14_13 > 15_R_30_17_14_16 > 17_S_15_23_18_29 > 18_S_17_11_20_19 > 23_S_25_22_17_24 > ZINC03645549-414 $$$$ ZINC03646116 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.2097 1.4268 -1.9778 C 0 0 0 0 0 0 -0.8130 1.8482 -0.8892 C 0 0 1 0 0 0 -0.1951 1.3984 0.4669 C 0 0 0 0 0 0 -0.9463 1.9079 1.7079 C 0 0 0 0 0 0 -1.0538 3.4384 1.7075 C 0 0 2 0 0 0 -1.6833 3.7584 2.5396 H 0 0 0 0 0 0 -1.6592 3.9450 0.3913 C 0 0 0 0 0 0 -0.9281 3.4034 -0.8649 C 0 0 2 0 0 0 0.0833 3.8117 -0.8173 H 0 0 0 0 0 0 -1.5648 3.9439 -2.1579 C 0 0 0 0 0 0 -2.9452 3.3292 -2.4207 C 0 0 0 0 0 0 -2.9259 1.7759 -2.4345 C 0 0 1 0 0 0 -2.3098 1.4840 -3.2805 H 0 0 0 0 0 0 -2.2282 1.2114 -1.1590 C 0 0 1 0 0 0 -2.8772 1.4728 -0.3242 H 0 0 0 0 0 0 -2.1948 -0.3309 -1.2110 C 0 0 0 0 0 0 -3.5894 -0.9310 -1.4071 C 0 0 0 0 0 0 -4.3891 -0.4000 -2.6243 C 0 0 1 0 0 0 -4.3488 1.1601 -2.6813 C 0 0 2 0 0 0 -4.8587 1.4499 -4.1031 C 0 0 0 0 0 0 -4.2003 0.3841 -4.9809 C 0 0 0 0 0 0 -3.9592 -0.8460 -4.0694 C 0 0 1 0 0 0 -4.6710 -1.5933 -4.4226 H 0 0 0 0 0 0 -2.5975 -1.5392 -4.2382 C 0 0 0 0 0 0 -1.4624 -0.9283 -4.6425 C 0 0 0 0 0 0 -0.2375 -1.5447 -4.7657 O 0 0 0 0 0 0 -0.0978 -2.8890 -4.6024 C 0 0 0 0 0 0 0.9885 -3.4486 -4.4836 O 0 0 0 0 0 0 -1.3888 -3.7089 -4.6762 C 0 0 0 0 0 0 -2.5606 -3.0308 -3.9552 C 0 0 0 0 0 0 -5.2399 1.7194 -1.7354 O 0 0 0 0 0 0 -5.8389 -0.9264 -2.4154 C 0 0 0 0 0 0 0.2234 4.0158 1.8905 O 0 0 0 0 0 0 0.4513 0.3656 -1.9224 H 0 0 0 0 0 0 -0.1323 1.6232 -2.9915 H 0 0 0 0 0 0 1.1528 1.9610 -1.8576 H 0 0 0 0 0 0 -0.0912 0.3162 0.5196 H 0 0 0 0 0 0 0.8282 1.7728 0.5267 H 0 0 0 0 0 0 -1.9441 1.4701 1.7408 H 0 0 0 0 0 0 -0.4442 1.5642 2.6127 H 0 0 0 0 0 0 -1.6498 5.0356 0.3845 H 0 0 0 0 0 0 -2.7096 3.6591 0.3730 H 0 0 0 0 0 0 -1.6498 5.0298 -2.1017 H 0 0 0 0 0 0 -0.9107 3.7507 -3.0079 H 0 0 0 0 0 0 -3.6382 3.6989 -1.6670 H 0 0 0 0 0 0 -3.3054 3.7211 -3.3697 H 0 0 0 0 0 0 -1.8039 -0.7324 -0.2780 H 0 0 0 0 0 0 -1.5198 -0.6831 -1.9837 H 0 0 0 0 0 0 -4.1523 -0.6898 -0.5038 H 0 0 0 0 0 0 -3.5410 -2.0174 -1.4164 H 0 0 0 0 0 0 -5.9416 1.3304 -4.1483 H 0 0 0 0 0 0 -4.6567 2.4556 -4.4649 H 0 0 0 0 0 0 -3.2893 0.7979 -5.4043 H 0 0 0 0 0 0 -4.8377 0.1317 -5.8291 H 0 0 0 0 0 0 -1.3725 0.1222 -4.8649 H 0 0 0 0 0 0 -1.2118 -4.7040 -4.2680 H 0 0 0 0 0 0 -1.6301 -3.8379 -5.7312 H 0 0 0 0 0 0 -2.4698 -3.2001 -2.8842 H 0 0 0 0 0 0 -3.4909 -3.5003 -4.2750 H 0 0 0 0 0 0 -5.1554 2.6584 -1.7749 H 0 0 0 0 0 0 -6.5222 -0.6013 -3.1985 H 0 0 0 0 0 0 -5.8623 -2.0162 -2.4044 H 0 0 0 0 0 0 -6.2645 -0.5951 -1.4675 H 0 0 0 0 0 0 0.5847 3.7089 2.7082 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 14 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 7 1 0 0 0 5 33 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 10 11 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 11 46 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 31 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 23 1 0 0 0 22 24 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 55 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 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 M END > ZINC03646116 > 2_R_14_8_3_1 > 5_R_33_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_32 > 19_S_31_18_12_20 > 22_S_18_24_21_23 > 45.2484 > 0.000108261 > 1 > 2_R_14_8_3_1 > 5_R_33_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_32 > 19_S_31_18_12_20 > 22_S_18_24_21_23 > 2_R_14_8_3_1 > 5_R_33_7_4_6 > 8_S_2_7_10_9 > 12_S_19_14_11_13 > 14_R_2_12_16_15 > 18_R_19_22_17_32 > 19_S_31_18_12_20 > 22_S_18_24_21_23 > ZINC03646116-415 $$$$ ZINC03652198 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 4.6222 -1.4123 -3.8572 C 0 0 0 0 0 0 4.2217 -0.7973 -2.5071 C 0 0 1 0 0 0 4.9887 -0.0601 -2.2824 H 0 0 0 0 0 0 2.8898 -0.0026 -2.6156 C 0 0 0 0 0 0 2.8874 1.3620 -1.8774 C 0 0 0 0 0 0 2.7453 1.2563 -0.3400 C 0 0 1 0 0 0 3.2000 0.3210 -0.0546 H 0 0 0 0 0 0 3.4756 2.3560 0.4622 C 0 0 0 0 0 0 2.7891 3.2955 1.1441 C 0 0 0 0 0 0 5.0166 2.3345 0.4072 C 0 0 1 0 0 0 5.2399 2.1442 -0.6372 H 0 0 0 0 0 0 5.7600 3.6335 0.7663 C 0 0 0 0 0 0 7.2202 3.2152 1.0275 C 0 0 0 0 0 0 7.2618 1.6681 1.0125 C 0 0 1 0 0 0 5.7838 1.2940 1.2643 C 0 0 2 0 0 0 5.5508 1.4649 2.3173 H 0 0 0 0 0 0 5.4481 -0.1488 0.9281 C 0 0 0 0 0 0 6.0829 -0.8180 -0.0611 C 0 0 0 0 0 0 5.5472 -2.1172 -0.6531 C 0 0 0 0 0 0 4.2061 -1.8954 -1.4046 C 0 0 0 0 0 0 7.3443 -0.2878 -0.7426 C 0 0 1 0 0 0 7.2072 -0.3534 -1.8231 H 0 0 0 0 0 0 7.7106 1.1766 -0.3983 C 0 0 2 0 0 0 7.2674 1.8137 -1.1634 H 0 0 0 0 0 0 9.1030 1.2905 -0.5786 O 0 0 0 0 0 0 8.4456 -1.1331 -0.4188 O 0 0 0 0 0 0 4.3825 -0.7613 1.8339 C 0 0 0 0 0 0 8.1696 1.1172 2.1347 C 0 0 0 0 0 0 1.3509 1.2189 -0.0364 O 0 0 0 0 0 0 0.7542 0.0999 0.4054 C 0 0 0 0 0 0 1.2878 -0.9923 0.5859 O 0 0 0 0 0 0 -0.7269 0.3069 0.6756 C 0 0 0 0 0 0 4.7284 -0.6461 -4.6260 H 0 0 0 0 0 0 5.5775 -1.9331 -3.7857 H 0 0 0 0 0 0 3.8778 -2.1297 -4.2048 H 0 0 0 0 0 0 2.0438 -0.6147 -2.2998 H 0 0 0 0 0 0 2.6989 0.2162 -3.6669 H 0 0 0 0 0 0 2.0693 1.9750 -2.2580 H 0 0 0 0 0 0 3.7828 1.9095 -2.1633 H 0 0 0 0 0 0 1.7095 3.3052 1.1579 H 0 0 0 0 0 0 3.2707 4.0784 1.7058 H 0 0 0 0 0 0 5.3801 4.0768 1.6855 H 0 0 0 0 0 0 5.6792 4.3840 -0.0209 H 0 0 0 0 0 0 7.5417 3.6080 1.9929 H 0 0 0 0 0 0 7.8985 3.6412 0.2861 H 0 0 0 0 0 0 5.4190 -2.8543 0.1399 H 0 0 0 0 0 0 6.2781 -2.5457 -1.3390 H 0 0 0 0 0 0 3.4339 -1.6680 -0.6761 H 0 0 0 0 0 0 3.8775 -2.8426 -1.8345 H 0 0 0 0 0 0 9.3909 0.3879 -0.4406 H 0 0 0 0 0 0 8.1565 -2.0310 -0.4910 H 0 0 0 0 0 0 3.9854 -1.7089 1.4772 H 0 0 0 0 0 0 4.8224 -0.9500 2.8130 H 0 0 0 0 0 0 3.5448 -0.0848 1.9964 H 0 0 0 0 0 0 8.1957 0.0276 2.1269 H 0 0 0 0 0 0 9.1953 1.4709 2.0267 H 0 0 0 0 0 0 7.8231 1.4296 3.1197 H 0 0 0 0 0 0 -0.8664 1.0670 1.4436 H 0 0 0 0 0 0 -1.2341 0.6290 -0.2333 H 0 0 0 0 0 0 -1.1822 -0.6221 1.0182 H 0 0 0 0 0 0 1 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 20 1 0 0 0 2 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 8 1 0 0 0 6 29 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 15 1 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 13 45 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 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 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 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 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC03652198 > 2_R_4_20_1_3 > 6_S_29_8_5_7 > 10_S_8_15_12_11 > 14_S_23_15_13_28 > 15_S_14_17_10_16 > 21_S_26_23_18_22 > 23_R_25_21_14_24 > 40.7527 > 6.7404e-05 > 1 > 2_R_4_20_1_3 > 6_S_29_8_5_7 > 10_S_8_15_12_11 > 14_S_23_15_13_28 > 15_S_14_17_10_16 > 21_S_26_23_18_22 > 23_R_25_21_14_24 > 2_R_4_20_1_3 > 6_S_29_8_5_7 > 10_S_8_15_12_11 > 14_S_23_15_13_28 > 15_S_14_17_10_16 > 21_S_26_23_18_22 > 23_R_25_21_14_24 > ZINC03652198-416 $$$$ ZINC03683406 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.9867 -4.8966 -3.0214 C 0 0 0 0 0 0 3.0026 -3.7891 -3.1673 C 0 0 0 0 0 0 1.7063 -3.7233 -3.5929 C 0 0 0 0 0 0 1.3185 -2.3601 -3.4756 C 0 0 0 0 0 0 2.4037 -1.6887 -2.9833 C 0 0 0 0 0 0 3.4417 -2.5544 -2.8052 O 0 0 0 0 0 0 2.6490 -0.2436 -2.6429 C 0 0 0 0 0 0 1.9640 0.3014 -3.2908 H 0 0 0 0 0 0 2.2483 0.2742 -1.2429 C 0 0 0 0 0 0 1.8640 -0.6725 -0.1499 C 0 0 0 0 0 0 1.4322 -1.8117 -0.3129 O 0 0 0 0 0 0 1.9365 -0.1495 1.2850 C 0 0 0 0 0 0 1.2950 1.2418 1.3762 C 0 0 0 0 0 0 1.9686 2.2290 0.4120 C 0 0 0 0 0 0 2.2726 1.5976 -0.9402 C 0 0 0 0 0 0 2.5705 2.5635 -1.8251 O 0 0 0 0 0 0 4.0732 0.1944 -3.0378 C 0 0 0 0 0 0 4.3480 0.8542 -4.1881 C 0 0 0 0 0 0 5.7267 1.2769 -4.6696 C 0 0 0 0 0 0 6.8169 0.4345 -3.9959 C 0 0 0 0 0 0 6.6107 0.3701 -2.4752 C 0 0 0 0 0 0 5.2009 -0.0998 -2.0996 C 0 0 0 0 0 0 5.0618 -0.6501 -1.0084 O 0 0 0 0 0 0 3.4146 1.1961 -5.0887 O 0 0 0 0 0 0 4.3860 -4.9218 -2.0073 H 0 0 0 0 0 0 3.5226 -5.8610 -3.2265 H 0 0 0 0 0 0 4.8202 -4.7648 -3.7109 H 0 0 0 0 0 0 1.1069 -4.5540 -3.9349 H 0 0 0 0 0 0 0.3583 -1.9250 -3.7090 H 0 0 0 0 0 0 2.7132 2.1573 -2.6681 H 0 0 0 0 0 0 2.9834 -0.1136 1.5869 H 0 0 0 0 0 0 1.4312 -0.8499 1.9502 H 0 0 0 0 0 0 0.2338 1.1625 1.1344 H 0 0 0 0 0 0 1.3489 1.6183 2.3980 H 0 0 0 0 0 0 1.3452 3.1161 0.2875 H 0 0 0 0 0 0 2.9137 2.5675 0.8396 H 0 0 0 0 0 0 5.8106 1.1812 -5.7536 H 0 0 0 0 0 0 5.8706 2.3315 -4.4281 H 0 0 0 0 0 0 6.8013 -0.5782 -4.4030 H 0 0 0 0 0 0 7.8024 0.8418 -4.2238 H 0 0 0 0 0 0 7.3385 -0.3047 -2.0239 H 0 0 0 0 0 0 6.7693 1.3521 -2.0299 H 0 0 0 0 0 0 3.8556 1.5335 -5.8547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 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 23 2 0 0 0 24 43 1 0 0 0 M END > ZINC03683406 > 14.7001 > 6.19625e-05 > 1 > ZINC03683406-417 $$$$ ZINC03684706 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -10.4208 4.6788 2.7717 C 0 0 0 0 0 0 -9.1782 3.8027 2.9497 C 0 0 0 0 0 0 -8.0410 4.5049 2.4757 O 0 0 0 0 0 0 -6.8347 3.9272 2.5485 C 0 0 0 0 0 0 -6.6140 2.7914 2.9762 O 0 0 0 0 0 0 -5.7312 4.8376 1.9995 C 0 0 0 0 0 0 -4.3421 4.3621 2.3942 C 0 0 0 0 0 0 -3.9439 4.6197 3.8503 C 0 0 0 0 0 0 -2.7295 4.1449 4.1870 N 0 0 0 0 0 0 -1.8748 3.4811 3.2734 C 0 0 0 0 0 0 -0.6085 2.9827 3.6387 C 0 0 0 0 0 0 0.1739 2.3324 2.6598 C 0 0 0 0 0 0 -0.3181 2.1926 1.3388 C 0 0 0 0 0 0 -2.3318 3.3207 1.9453 C 0 0 0 0 0 0 -3.5839 3.7854 1.5294 N 0 0 0 0 0 0 0.3698 1.5716 0.3467 N 0 0 0 0 0 0 -0.2614 0.9855 -0.8333 C 0 0 0 0 0 0 0.6737 -0.1182 -1.3205 C 0 0 0 0 0 0 2.0458 0.4058 -0.9284 C 0 0 0 0 0 0 1.7868 1.1901 0.3669 C 0 0 1 0 0 0 1.9394 0.5180 1.2130 H 0 0 0 0 0 0 2.7388 2.3956 0.4833 C 0 0 0 0 0 0 -4.6551 5.2268 4.6424 O 0 0 0 0 0 0 -10.3278 5.6103 3.3306 H 0 0 0 0 0 0 -10.5785 4.9297 1.7226 H 0 0 0 0 0 0 -11.3125 4.1636 3.1292 H 0 0 0 0 0 0 -9.2942 2.8683 2.3984 H 0 0 0 0 0 0 -9.0453 3.5486 4.0025 H 0 0 0 0 0 0 -5.8872 5.8497 2.3736 H 0 0 0 0 0 0 -5.8129 4.8766 0.9140 H 0 0 0 0 0 0 -0.2400 3.0890 4.6489 H 0 0 0 0 0 0 1.1389 1.9380 2.9434 H 0 0 0 0 0 0 -1.2527 0.5862 -0.6122 H 0 0 0 0 0 0 -0.3708 1.7588 -1.5952 H 0 0 0 0 0 0 0.4649 -1.0481 -0.7886 H 0 0 0 0 0 0 0.5794 -0.3161 -2.3894 H 0 0 0 0 0 0 2.7826 -0.3892 -0.8024 H 0 0 0 0 0 0 2.4117 1.0680 -1.7157 H 0 0 0 0 0 0 2.6079 2.9483 1.4125 H 0 0 0 0 0 0 3.7794 2.0690 0.4511 H 0 0 0 0 0 0 2.5951 3.0987 -0.3387 H 0 0 0 0 0 0 -2.4394 4.2904 5.1412 H 0 0 0 0 0 0 -1.5441 2.6937 1.0549 N 0 3 0 0 0 0 -1.9138 2.6057 0.1075 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 3 1 0 0 0 2 27 1 0 0 0 2 28 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 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 8 9 1 0 0 0 8 23 2 0 0 0 9 42 1 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 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 16 1 0 0 0 13 43 1 0 0 0 14 43 2 0 0 0 14 15 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 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 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 22 41 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03684706 > 20_R_16_19_22_21 > 18.6508 > 9.29418e-05 > 1 > 20_R_16_19_22_21 > 20_R_16_19_22_21 > ZINC03684706-418 $$$$ ZINC03826127 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.0149 1.0377 -0.1414 C 0 0 0 0 0 0 -0.7203 1.5751 1.1281 C 0 0 0 0 0 0 -0.6880 3.1151 1.0105 C 0 0 0 0 0 0 -2.1756 1.0626 1.0537 C 0 0 0 0 0 0 -0.0395 1.1092 2.4469 C 0 0 0 0 0 0 1.1019 0.2732 2.3933 C 0 0 0 0 0 0 1.7502 -0.1722 3.5571 C 0 0 0 0 0 0 1.2635 0.2329 4.8097 C 0 0 0 0 0 0 0.1186 1.0551 4.9364 C 0 0 0 0 0 0 -0.5223 1.4893 3.7363 C 0 0 0 0 0 0 -1.6227 2.2877 3.8324 O 0 0 0 0 0 0 -0.3992 1.4445 6.3508 C 0 0 0 0 0 0 0.4531 0.8416 7.4947 C 0 0 0 0 0 0 -0.3521 2.9766 6.5502 C 0 0 0 0 0 0 -1.8336 0.9126 6.5737 C 0 0 0 0 0 0 2.9352 -1.0337 3.4525 C 0 0 0 0 0 0 3.2478 -2.2625 4.1163 C 0 0 0 0 0 0 4.4393 -2.6513 3.7069 N 0 0 0 0 0 0 4.8073 -1.6897 2.8251 N 0 0 3 0 0 0 3.9122 -0.6943 2.6458 N 0 0 0 0 0 0 5.6909 -1.7136 2.3323 H 0 0 0 0 0 0 2.4086 -3.0326 5.0913 C 0 0 0 0 0 0 1.2674 -2.7237 5.4255 O 0 0 0 0 0 0 3.0278 -4.1105 5.5849 N 0 0 0 0 0 0 2.4442 -5.0332 6.5470 C 0 0 0 0 0 0 -0.0207 -0.0524 -0.1775 H 0 0 0 0 0 0 1.0197 1.3775 -0.2044 H 0 0 0 0 0 0 -0.5124 1.3822 -1.0486 H 0 0 0 0 0 0 -1.1063 3.4515 0.0617 H 0 0 0 0 0 0 -1.2602 3.6113 1.7918 H 0 0 0 0 0 0 0.3340 3.4900 1.0708 H 0 0 0 0 0 0 -2.2125 -0.0232 1.1449 H 0 0 0 0 0 0 -2.8094 1.4735 1.8369 H 0 0 0 0 0 0 -2.6445 1.3293 0.1064 H 0 0 0 0 0 0 1.5210 -0.0560 1.4572 H 0 0 0 0 0 0 1.8007 -0.1258 5.6710 H 0 0 0 0 0 0 -1.8447 2.4409 4.7365 H 0 0 0 0 0 0 1.4867 1.1880 7.4579 H 0 0 0 0 0 0 0.0651 1.1238 8.4740 H 0 0 0 0 0 0 0.4573 -0.2495 7.4640 H 0 0 0 0 0 0 -0.9985 3.5307 5.8734 H 0 0 0 0 0 0 -0.6550 3.2542 7.5605 H 0 0 0 0 0 0 0.6606 3.3541 6.4020 H 0 0 0 0 0 0 -1.8669 -0.1699 6.4396 H 0 0 0 0 0 0 -2.1820 1.1223 7.5856 H 0 0 0 0 0 0 -2.5745 1.3373 5.9006 H 0 0 0 0 0 0 3.9611 -4.2710 5.2327 H 0 0 0 0 0 0 1.5378 -5.4870 6.1433 H 0 0 0 0 0 0 3.1492 -5.8287 6.7879 H 0 0 0 0 0 0 2.1833 -4.5129 7.4698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 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 16 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 38 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 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 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 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC03826127 > 20.0247 > 4.39271e-05 > 1 > ZINC03826127-419 $$$$ ZINC03826130 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.0323 1.2272 -0.1574 C 0 0 0 0 0 0 -0.6935 1.6304 1.1837 C 0 0 0 0 0 0 -0.6643 3.1743 1.2229 C 0 0 0 0 0 0 -2.1507 1.1238 1.1070 C 0 0 0 0 0 0 0.0319 1.0341 2.4239 C 0 0 0 0 0 0 1.1713 0.2127 2.2451 C 0 0 0 0 0 0 1.8544 -0.3502 3.3344 C 0 0 0 0 0 0 1.4085 -0.0838 4.6381 C 0 0 0 0 0 0 0.2751 0.7254 4.8885 C 0 0 0 0 0 0 -0.4064 1.2784 3.7614 C 0 0 0 0 0 0 -1.5022 2.0602 3.9759 O 0 0 0 0 0 0 -0.1829 0.9801 6.3532 C 0 0 0 0 0 0 0.7164 0.2768 7.3998 C 0 0 0 0 0 0 -0.1246 2.4871 6.6926 C 0 0 0 0 0 0 -1.6080 0.4275 6.5840 C 0 0 0 0 0 0 3.0207 -1.2101 3.1075 C 0 0 0 0 0 0 3.2856 -2.5126 3.6191 C 0 0 0 0 0 0 4.4417 -2.9171 3.1391 N 0 0 0 0 0 0 4.8492 -1.8717 2.3775 N 0 0 3 0 0 0 4.0014 -0.8172 2.3315 N 0 0 0 0 0 0 5.7226 -1.8833 1.8673 H 0 0 0 0 0 0 2.3717 -3.3295 4.4758 C 0 0 0 0 0 0 1.4347 -3.9628 3.9915 O 0 0 0 0 0 0 2.6207 -3.3594 5.8047 N 0 0 0 0 0 0 1.7560 -3.9250 6.8320 C 0 0 0 0 0 0 3.5325 -2.4026 6.3285 O 0 0 0 0 0 0 -0.0396 0.1464 -0.3042 H 0 0 0 0 0 0 0.9996 1.5748 -0.2211 H 0 0 0 0 0 0 -0.5605 1.6605 -1.0074 H 0 0 0 0 0 0 -1.1146 3.6044 0.3281 H 0 0 0 0 0 0 -1.2091 3.5868 2.0697 H 0 0 0 0 0 0 0.3595 3.5441 1.2858 H 0 0 0 0 0 0 -2.1849 0.0342 1.0871 H 0 0 0 0 0 0 -2.7573 1.4503 1.9493 H 0 0 0 0 0 0 -2.6515 1.4847 0.2084 H 0 0 0 0 0 0 1.5592 -0.0193 1.2669 H 0 0 0 0 0 0 1.9804 -0.5190 5.4387 H 0 0 0 0 0 0 -1.6826 2.1451 4.8978 H 0 0 0 0 0 0 1.7484 0.6269 7.3490 H 0 0 0 0 0 0 0.3722 0.4705 8.4165 H 0 0 0 0 0 0 0.7174 -0.8061 7.2719 H 0 0 0 0 0 0 -0.7985 3.1013 6.0998 H 0 0 0 0 0 0 -0.3828 2.6690 7.7366 H 0 0 0 0 0 0 0.8814 2.8793 6.5365 H 0 0 0 0 0 0 -1.6516 -0.6377 6.3522 H 0 0 0 0 0 0 -1.9156 0.5444 7.6238 H 0 0 0 0 0 0 -2.3732 0.9128 5.9824 H 0 0 0 0 0 0 1.4339 -4.9273 6.5442 H 0 0 0 0 0 0 2.2596 -4.0013 7.7955 H 0 0 0 0 0 0 0.8628 -3.3108 6.9524 H 0 0 0 0 0 0 3.7430 -2.7313 7.1887 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 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 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 16 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 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 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC03826130 > 51.5655 > 7.66903e-05 > 1 > ZINC03826130-420 $$$$ ZINC03838390 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.3752 8.4854 0.9906 C 0 0 0 0 0 0 -1.0821 7.2588 1.7994 C 0 0 0 0 0 0 -1.0077 5.9058 1.3605 C 0 0 0 0 0 0 -0.7133 5.2268 2.5119 C 0 0 0 0 0 0 -0.6464 6.1308 3.5545 N 0 0 0 0 0 0 -0.8619 7.3859 3.1001 N 0 0 0 0 0 0 -0.3882 5.9202 4.9661 C 0 0 0 0 0 0 -0.5534 3.7548 2.6121 C 0 0 0 0 0 0 -0.6443 3.1596 3.6840 O 0 0 0 0 0 0 -0.2544 3.1285 1.4652 N 0 0 0 0 0 0 -0.0356 1.6916 1.3161 C 0 0 1 0 0 0 0.4528 1.3263 2.2228 H 0 0 0 0 0 0 -1.3757 0.9424 1.1459 C 0 0 0 0 0 0 -2.0483 1.2219 -0.2129 C 0 0 0 0 0 0 -1.0859 1.0315 -1.2971 N 0 0 0 0 0 0 0.2141 1.6713 -1.2293 C 0 0 1 0 0 0 0.1135 2.7383 -1.4287 H 0 0 0 0 0 0 0.9036 1.4078 0.1270 C 0 0 0 0 0 0 0.8833 0.9940 -2.4069 C 0 0 0 0 0 0 2.0575 1.1798 -2.7236 O 0 0 0 0 0 0 -0.0055 0.1919 -3.0021 N 0 0 0 0 0 0 -1.1815 0.2007 -2.3512 C 0 0 0 0 0 0 -2.1760 -0.4581 -2.6491 O 0 0 0 0 0 0 0.2768 -0.6096 -4.1966 C 0 0 0 0 0 0 -0.1905 0.0893 -5.4593 C 0 0 0 0 0 0 0.6235 0.4735 -6.4534 C 0 0 0 0 0 0 -0.5481 9.1935 1.0434 H 0 0 0 0 0 0 -1.5392 8.2403 -0.0582 H 0 0 0 0 0 0 -2.2684 8.9901 1.3593 H 0 0 0 0 0 0 -1.1604 5.5139 0.3676 H 0 0 0 0 0 0 0.5445 5.3704 5.0920 H 0 0 0 0 0 0 -0.3090 6.8747 5.4876 H 0 0 0 0 0 0 -1.2031 5.3438 5.4043 H 0 0 0 0 0 0 -0.1673 3.7184 0.6547 H 0 0 0 0 0 0 -2.0585 1.1878 1.9614 H 0 0 0 0 0 0 -1.1916 -0.1297 1.2327 H 0 0 0 0 0 0 -2.4198 2.2465 -0.2489 H 0 0 0 0 0 0 -2.9164 0.5722 -0.3413 H 0 0 0 0 0 0 1.2251 0.3655 0.1770 H 0 0 0 0 0 0 1.8161 2.0010 0.2070 H 0 0 0 0 0 0 1.3439 -0.8307 -4.2648 H 0 0 0 0 0 0 -0.2275 -1.5751 -4.1253 H 0 0 0 0 0 0 -1.2532 0.2733 -5.5440 H 0 0 0 0 0 0 1.6900 0.3053 -6.4036 H 0 0 0 0 0 0 0.2347 0.9641 -7.3340 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 6 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 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 31 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 12 1 0 0 0 11 18 1 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 22 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 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 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03838390 > 11_S_10_18_13_12 > 16_S_15_19_18_17 > 12.6624 > 0.000120615 > 1 > 11_S_10_18_13_12 > 16_S_15_19_18_17 > 11_S_10_18_13_12 > 16_S_15_19_18_17 > ZINC03838390-421 $$$$ ZINC03844141 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.1750 3.9051 -0.7057 C 0 0 0 0 0 0 -3.8334 3.3030 -0.3491 C 0 0 0 0 0 0 -2.7383 4.3049 0.0323 C 0 0 2 0 0 0 -1.3458 3.7448 -0.3675 C 0 0 1 0 0 0 -1.2572 2.2414 -0.0677 C 0 0 0 0 0 0 -2.3889 1.4758 -0.0884 C 0 0 0 0 0 0 -3.6360 2.0422 -0.4012 N 0 0 0 0 0 0 -2.4580 -0.0121 0.2217 C 0 0 0 0 0 0 0.1115 1.7306 0.2412 C 0 0 0 0 0 0 0.9806 2.4065 0.7955 O 0 0 0 0 0 0 0.3203 0.4644 -0.1609 O 0 0 0 0 0 0 1.5835 -0.1370 0.0617 C 0 0 0 0 0 0 -0.9990 4.1343 -1.8110 C 0 0 0 0 0 0 -1.1533 3.2163 -2.8751 C 0 0 0 0 0 0 -0.8291 3.5900 -4.1923 C 0 0 0 0 0 0 -0.3524 4.8856 -4.4657 C 0 0 0 0 0 0 -0.2045 5.8243 -3.4166 C 0 0 0 0 0 0 -0.5349 5.4378 -2.1025 C 0 0 0 0 0 0 -0.4018 6.3747 -1.1234 O 0 0 0 0 0 0 0.2426 7.1194 -3.5830 O 0 0 0 0 0 0 0.6010 7.5362 -4.8924 C 0 0 0 0 0 0 -2.7964 4.6588 1.5357 C 0 0 0 0 0 0 -3.5101 4.0674 2.3498 O 0 0 0 0 0 0 -1.9939 5.6885 1.8464 O 0 0 0 0 0 0 -1.9091 6.1198 3.1925 C 0 0 0 0 0 0 -5.0631 4.6248 -1.5164 H 0 0 0 0 0 0 -5.8714 3.1300 -1.0271 H 0 0 0 0 0 0 -5.6021 4.4117 0.1597 H 0 0 0 0 0 0 -0.5967 4.2396 0.2522 H 0 0 0 0 0 0 -2.9119 5.2401 -0.4997 H 0 0 0 0 0 0 -1.9095 -0.2481 1.1338 H 0 0 0 0 0 0 -3.4894 -0.3348 0.3700 H 0 0 0 0 0 0 -2.0441 -0.5947 -0.6014 H 0 0 0 0 0 0 2.3727 0.4179 -0.4473 H 0 0 0 0 0 0 1.8143 -0.1722 1.1272 H 0 0 0 0 0 0 1.5821 -1.1574 -0.3210 H 0 0 0 0 0 0 -1.5267 2.2183 -2.6962 H 0 0 0 0 0 0 -0.9490 2.8785 -4.9966 H 0 0 0 0 0 0 -0.1140 5.1354 -5.4877 H 0 0 0 0 0 0 -0.0460 7.1596 -1.5187 H 0 0 0 0 0 0 1.4172 6.9337 -5.2934 H 0 0 0 0 0 0 -0.2507 7.4902 -5.5725 H 0 0 0 0 0 0 0.9411 8.5713 -4.8608 H 0 0 0 0 0 0 -1.5491 5.3154 3.8353 H 0 0 0 0 0 0 -1.2145 6.9559 3.2712 H 0 0 0 0 0 0 -2.8829 6.4484 3.5578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03844141 > 4_R_5_13_3_29 > 17.0871 > 8.2442e-05 > 1 > 3_S_22_2_4_30 > 4_R_5_13_3_29 > 3_S_22_2_4_30 > 4_R_5_13_3_29 > ZINC03844141-422 $$$$ ZINC03844141 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.8027 3.0575 1.0819 C 0 0 0 0 0 0 -3.4936 2.9237 0.3183 C 0 0 0 0 0 0 -2.4491 3.8034 0.3689 C 0 0 0 0 0 0 -1.1698 3.5179 -0.4309 C 0 0 1 0 0 0 -0.9637 1.9892 -0.6128 C 0 0 2 0 0 0 -2.3076 1.3116 -0.9013 C 0 0 0 0 0 0 -3.4224 1.7660 -0.4745 N 0 0 0 0 0 0 -2.2430 0.0747 -1.7705 C 0 0 0 0 0 0 -0.2677 1.3611 0.6161 C 0 0 0 0 0 0 -0.8131 0.5515 1.3706 O 0 0 0 0 0 0 0.9969 1.7872 0.7565 O 0 0 0 0 0 0 1.7657 1.3277 1.8532 C 0 0 0 0 0 0 -1.0809 4.2412 -1.7817 C 0 0 0 0 0 0 -2.2452 4.6410 -2.4770 C 0 0 0 0 0 0 -2.1450 5.3044 -3.7138 C 0 0 0 0 0 0 -0.8827 5.5725 -4.2754 C 0 0 0 0 0 0 0.2948 5.1676 -3.6022 C 0 0 0 0 0 0 0.1802 4.5021 -2.3656 C 0 0 0 0 0 0 1.3337 4.1074 -1.7591 O 0 0 0 0 0 0 1.5755 5.3728 -4.0742 O 0 0 0 0 0 0 1.7274 6.0564 -5.3097 C 0 0 0 0 0 0 -2.4342 5.0632 1.1706 C 0 0 0 0 0 0 -1.4125 5.5407 1.6678 O 0 0 0 0 0 0 -3.6407 5.6461 1.2852 O 0 0 0 0 0 0 -3.7625 6.8560 2.0121 C 0 0 0 0 0 0 -5.4281 3.8319 0.6376 H 0 0 0 0 0 0 -5.3665 2.1240 1.0612 H 0 0 0 0 0 0 -4.6223 3.3049 2.1282 H 0 0 0 0 0 0 -0.3333 3.8999 0.1559 H 0 0 0 0 0 0 -0.2921 1.8181 -1.4539 H 0 0 0 0 0 0 -1.6790 -0.7103 -1.2666 H 0 0 0 0 0 0 -3.2448 -0.3026 -1.9780 H 0 0 0 0 0 0 -1.7583 0.3040 -2.7192 H 0 0 0 0 0 0 1.2981 1.6068 2.7983 H 0 0 0 0 0 0 1.8739 0.2427 1.8250 H 0 0 0 0 0 0 2.7606 1.7714 1.8208 H 0 0 0 0 0 0 -3.2275 4.4394 -2.0748 H 0 0 0 0 0 0 -3.0422 5.6071 -4.2343 H 0 0 0 0 0 0 -0.8458 6.0833 -5.2249 H 0 0 0 0 0 0 2.0591 4.4083 -2.2903 H 0 0 0 0 0 0 1.2578 5.5093 -6.1284 H 0 0 0 0 0 0 1.3114 7.0637 -5.2620 H 0 0 0 0 0 0 2.7883 6.1493 -5.5421 H 0 0 0 0 0 0 -3.1498 7.6404 1.5658 H 0 0 0 0 0 0 -4.8001 7.1893 2.0078 H 0 0 0 0 0 0 -3.4520 6.7190 3.0487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03844141 > 4_S_3_13_5_29 > 5_R_9_6_4_30 > 17.0864 > 7.42171e-05 > 1 > 4_S_3_13_5_29 > 5_R_9_6_4_30 > 4_S_3_13_5_29 > 5_R_9_6_4_30 > ZINC03844141-423 $$$$ ZINC03844141 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.1455 3.2055 0.4414 C 0 0 0 0 0 0 -3.8651 2.9971 0.0905 C 0 0 0 0 0 0 -2.8076 4.1081 0.2009 C 0 0 2 0 0 0 -1.5101 3.7677 -0.5894 C 0 0 1 0 0 0 -1.1468 2.2573 -0.5407 C 0 0 1 0 0 0 -2.3955 1.4068 -0.7970 C 0 0 0 0 0 0 -3.5843 1.7652 -0.5076 N 0 0 0 0 0 0 -2.1416 0.0831 -1.4886 C 0 0 0 0 0 0 -0.4269 1.8286 0.7627 C 0 0 0 0 0 0 -0.7123 0.8039 1.3874 O 0 0 0 0 0 0 0.5804 2.6513 1.1014 O 0 0 0 0 0 0 1.3191 2.3887 2.2806 C 0 0 0 0 0 0 -1.4897 4.2983 -2.0304 C 0 0 0 0 0 0 -2.6783 4.4018 -2.7882 C 0 0 0 0 0 0 -2.6446 4.8825 -4.1101 C 0 0 0 0 0 0 -1.4227 5.2595 -4.6972 C 0 0 0 0 0 0 -0.2181 5.1475 -3.9628 C 0 0 0 0 0 0 -0.2658 4.6634 -2.6403 C 0 0 0 0 0 0 0.9192 4.5467 -1.9787 O 0 0 0 0 0 0 1.0298 5.4766 -4.4523 O 0 0 0 0 0 0 1.1138 5.9705 -5.7813 C 0 0 0 0 0 0 -2.4981 4.4541 1.6736 C 0 0 0 0 0 0 -2.7419 3.6916 2.6095 O 0 0 0 0 0 0 -1.9139 5.6549 1.8011 O 0 0 0 0 0 0 -1.5377 6.1028 3.0909 C 0 0 0 0 0 0 -0.4258 2.0586 -1.3332 H 0 0 0 0 0 0 -5.8917 2.4338 0.3177 H 0 0 0 0 0 0 -5.4667 4.1439 0.8682 H 0 0 0 0 0 0 -0.7073 4.3320 -0.1152 H 0 0 0 0 0 0 -3.2371 5.0208 -0.2123 H 0 0 0 0 0 0 -1.5990 -0.5917 -0.8265 H 0 0 0 0 0 0 -3.0826 -0.3940 -1.7644 H 0 0 0 0 0 0 -1.5558 0.2338 -2.3950 H 0 0 0 0 0 0 0.6680 2.4030 3.1558 H 0 0 0 0 0 0 1.8069 1.4147 2.2253 H 0 0 0 0 0 0 2.0881 3.1491 2.4145 H 0 0 0 0 0 0 -3.6289 4.1057 -2.3695 H 0 0 0 0 0 0 -3.5616 4.9580 -4.6766 H 0 0 0 0 0 0 -1.4363 5.6228 -5.7129 H 0 0 0 0 0 0 1.6039 4.8540 -2.5586 H 0 0 0 0 0 0 0.7569 5.2348 -6.5034 H 0 0 0 0 0 0 0.5493 6.8965 -5.8991 H 0 0 0 0 0 0 2.1550 6.1874 -6.0201 H 0 0 0 0 0 0 -0.8154 5.4211 3.5421 H 0 0 0 0 0 0 -1.0800 7.0895 3.0235 H 0 0 0 0 0 0 -2.4066 6.1728 3.7467 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 26 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03844141 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > 6.62466 > 0.000104069 > 1 > 3_S_22_2_4_30 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > 3_S_22_2_4_30 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > ZINC03844141-424 $$$$ ZINC03844141 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.0859 3.0851 0.2435 C 0 0 0 0 0 0 -3.7843 2.9090 -0.0406 C 0 0 0 0 0 0 -2.7682 4.0561 0.0888 C 0 0 2 0 0 0 -1.4243 3.7372 -0.6296 C 0 0 1 0 0 0 -1.0171 2.2410 -0.5218 C 0 0 2 0 0 0 -2.2250 1.3442 -0.8132 C 0 0 0 0 0 0 -3.4370 1.6715 -0.5904 N 0 0 0 0 0 0 -1.8973 0.0117 -1.4550 C 0 0 0 0 0 0 -0.3478 1.8701 0.8255 C 0 0 0 0 0 0 -0.6310 0.8535 1.4642 O 0 0 0 0 0 0 0.6160 2.7336 1.1884 O 0 0 0 0 0 0 1.3049 2.5260 2.4081 C 0 0 0 0 0 0 -1.3510 4.2301 -2.0822 C 0 0 0 0 0 0 -2.5045 4.2752 -2.8979 C 0 0 0 0 0 0 -2.4221 4.7219 -4.2295 C 0 0 0 0 0 0 -1.1857 5.1226 -4.7685 C 0 0 0 0 0 0 -0.0149 5.0688 -3.9752 C 0 0 0 0 0 0 -0.1112 4.6183 -2.6435 C 0 0 0 0 0 0 1.0437 4.5574 -1.9237 O 0 0 0 0 0 0 1.2443 5.4252 -4.4141 O 0 0 0 0 0 0 1.3768 5.8864 -5.7508 C 0 0 0 0 0 0 -2.5409 4.4504 1.5643 C 0 0 0 0 0 0 -2.8056 3.7052 2.5084 O 0 0 0 0 0 0 -2.0010 5.6724 1.6858 O 0 0 0 0 0 0 -1.7014 6.1658 2.9791 C 0 0 0 0 0 0 -0.2530 2.0450 -1.2736 H 0 0 0 0 0 0 -5.8010 2.2867 0.1061 H 0 0 0 0 0 0 -5.4562 4.0235 0.6284 H 0 0 0 0 0 0 -0.6631 4.3393 -0.1339 H 0 0 0 0 0 0 -3.2055 4.9432 -0.3694 H 0 0 0 0 0 0 -1.3665 -0.6276 -0.7496 H 0 0 0 0 0 0 -2.8086 -0.5027 -1.7616 H 0 0 0 0 0 0 -1.2735 0.1574 -2.3365 H 0 0 0 0 0 0 0.6123 2.5422 3.2508 H 0 0 0 0 0 0 1.8248 1.5672 2.4029 H 0 0 0 0 0 0 2.0426 3.3142 2.5571 H 0 0 0 0 0 0 -3.4645 3.9597 -2.5165 H 0 0 0 0 0 0 -3.3127 4.7528 -4.8407 H 0 0 0 0 0 0 -1.1617 5.4585 -5.7934 H 0 0 0 0 0 0 1.7456 4.8713 -2.4788 H 0 0 0 0 0 0 1.0780 5.1209 -6.4683 H 0 0 0 0 0 0 0.7902 6.7903 -5.9208 H 0 0 0 0 0 0 2.4210 6.1305 -5.9461 H 0 0 0 0 0 0 -0.9809 5.5200 3.4827 H 0 0 0 0 0 0 -1.2718 7.1647 2.9060 H 0 0 0 0 0 0 -2.6026 6.2249 3.5909 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03844141 > 4_S_13_5_3_29 > 6.62466 > 0.000157294 > 1 > 3_S_22_2_4_30 > 4_S_13_5_3_29 > 5_R_9_6_4_26 > 3_S_22_2_4_30 > 4_S_13_5_3_29 > 5_R_9_6_4_26 > ZINC03844141-425 $$$$ ZINC03848663 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 5.1196 0.6676 6.2842 C 0 0 0 0 0 0 4.3283 -0.4407 5.6100 C 0 0 0 0 0 0 4.0728 -0.3563 4.0968 C 0 0 1 0 0 0 2.8047 -1.1546 3.6737 C 0 0 1 0 0 0 2.6767 -2.4465 4.4944 C 0 0 0 0 0 0 3.2431 -2.5248 5.7347 C 0 0 0 0 0 0 3.9322 -1.4380 6.2981 N 0 0 0 0 0 0 3.1839 -3.7376 6.6514 C 0 0 0 0 0 0 1.9789 -3.6029 3.8398 C 0 0 0 0 0 0 2.0053 -4.7670 4.2424 O 0 0 0 0 0 0 1.3206 -3.2489 2.7175 O 0 0 0 0 0 0 0.5829 -4.2253 2.0029 C 0 0 0 0 0 0 1.5137 -0.3276 3.6682 C 0 0 0 0 0 0 0.8560 -0.0107 4.8774 C 0 0 0 0 0 0 -0.3169 0.7654 4.8624 C 0 0 0 0 0 0 -0.8348 1.2260 3.6397 C 0 0 0 0 0 0 -0.1989 0.9202 2.4215 C 0 0 0 0 0 0 0.9806 0.1361 2.4444 C 0 0 0 0 0 0 -0.7842 1.4216 1.2769 O 0 0 0 0 0 0 -0.1622 1.1369 0.0324 C 0 0 0 0 0 0 -1.9657 1.9818 3.6098 O 0 0 0 0 0 0 4.1898 1.0471 3.4671 C 0 0 0 0 0 0 4.9267 1.2441 2.5006 O 0 0 0 0 0 0 3.4086 1.9799 4.0385 O 0 0 0 0 0 0 3.3767 3.2869 3.4951 C 0 0 0 0 0 0 4.4878 1.5400 6.4505 H 0 0 0 0 0 0 5.4914 0.3341 7.2538 H 0 0 0 0 0 0 5.9795 0.9570 5.6802 H 0 0 0 0 0 0 3.0033 -1.4481 2.6419 H 0 0 0 0 0 0 4.9108 -0.9060 3.6678 H 0 0 0 0 0 0 3.6128 -3.5195 7.6302 H 0 0 0 0 0 0 2.1525 -4.0541 6.8093 H 0 0 0 0 0 0 3.7433 -4.5703 6.2241 H 0 0 0 0 0 0 1.2348 -5.0274 1.6544 H 0 0 0 0 0 0 -0.1968 -4.6585 2.6309 H 0 0 0 0 0 0 0.1071 -3.7698 1.1347 H 0 0 0 0 0 0 1.2494 -0.3530 5.8242 H 0 0 0 0 0 0 -0.8180 1.0101 5.7874 H 0 0 0 0 0 0 1.4963 -0.1156 1.5309 H 0 0 0 0 0 0 -0.1298 0.0637 -0.1607 H 0 0 0 0 0 0 0.8495 1.5428 -0.0097 H 0 0 0 0 0 0 -0.7357 1.5986 -0.7713 H 0 0 0 0 0 0 -2.1627 2.1823 2.7048 H 0 0 0 0 0 0 3.0279 3.2676 2.4618 H 0 0 0 0 0 0 2.6956 3.9118 4.0725 H 0 0 0 0 0 0 4.3667 3.7439 3.5211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03848663 > 4_R_5_13_3_29 > 21.4003 > 9.7267e-05 > 1 > 3_R_22_2_4_30 > 4_R_5_13_3_29 > 3_R_22_2_4_30 > 4_R_5_13_3_29 > ZINC03848663-426 $$$$ ZINC03848663 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 5.2098 0.1417 6.2197 C 0 0 0 0 0 0 3.9854 -0.4563 5.5426 C 0 0 0 0 0 0 3.5095 -0.1140 4.3086 C 0 0 0 0 0 0 2.2841 -0.8300 3.7269 C 0 0 1 0 0 0 2.0839 -2.2415 4.3467 C 0 0 2 0 0 0 2.5068 -2.2587 5.8194 C 0 0 0 0 0 0 3.3525 -1.4428 6.3152 N 0 0 0 0 0 0 1.8196 -3.2930 6.6853 C 0 0 0 0 0 0 2.8314 -3.3222 3.5345 C 0 0 0 0 0 0 3.8032 -3.9496 3.9608 O 0 0 0 0 0 0 2.2923 -3.4982 2.3162 O 0 0 0 0 0 0 2.8726 -4.4457 1.4363 C 0 0 0 0 0 0 0.9985 -0.0077 3.8059 C 0 0 0 0 0 0 0.6075 0.6040 5.0175 C 0 0 0 0 0 0 -0.5823 1.3516 5.0811 C 0 0 0 0 0 0 -1.3825 1.4907 3.9341 C 0 0 0 0 0 0 -1.0121 0.8924 2.7146 C 0 0 0 0 0 0 0.1858 0.1377 2.6594 C 0 0 0 0 0 0 -1.8638 1.0903 1.6471 O 0 0 0 0 0 0 -1.4885 0.5503 0.3884 C 0 0 0 0 0 0 -2.5359 2.2108 3.9803 O 0 0 0 0 0 0 4.0994 0.9357 3.4216 C 0 0 0 0 0 0 4.0093 0.9091 2.1917 O 0 0 0 0 0 0 4.7177 1.9284 4.0832 O 0 0 0 0 0 0 5.2937 2.9993 3.3561 C 0 0 0 0 0 0 5.0002 1.1538 6.5662 H 0 0 0 0 0 0 5.5080 -0.4485 7.0872 H 0 0 0 0 0 0 6.0606 0.1690 5.5386 H 0 0 0 0 0 0 2.4812 -0.9675 2.6628 H 0 0 0 0 0 0 1.0280 -2.5049 4.2855 H 0 0 0 0 0 0 2.0699 -3.1423 7.7360 H 0 0 0 0 0 0 0.7374 -3.2214 6.5781 H 0 0 0 0 0 0 2.1375 -4.2956 6.3993 H 0 0 0 0 0 0 3.9105 -4.1892 1.2196 H 0 0 0 0 0 0 2.8451 -5.4465 1.8693 H 0 0 0 0 0 0 2.3229 -4.4658 0.4954 H 0 0 0 0 0 0 1.2149 0.5047 5.9063 H 0 0 0 0 0 0 -0.8814 1.8194 6.0076 H 0 0 0 0 0 0 0.4998 -0.3356 1.7420 H 0 0 0 0 0 0 -1.4262 -0.5382 0.4245 H 0 0 0 0 0 0 -0.5346 0.9562 0.0483 H 0 0 0 0 0 0 -2.2413 0.8122 -0.3551 H 0 0 0 0 0 0 -2.9262 2.1962 3.1169 H 0 0 0 0 0 0 4.5358 3.5249 2.7736 H 0 0 0 0 0 0 5.7505 3.7114 4.0431 H 0 0 0 0 0 0 6.0660 2.6366 2.6766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03848663 > 4_S_3_13_5_29 > 5_R_9_6_4_30 > 17.8672 > 5.19103e-05 > 1 > 4_S_3_13_5_29 > 5_R_9_6_4_30 > 4_S_3_13_5_29 > 5_R_9_6_4_30 > ZINC03848663-427 $$$$ ZINC03848663 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 5.7595 -0.5062 5.5408 C 0 0 0 0 0 0 4.4856 -0.7858 5.2139 C 0 0 0 0 0 0 3.9179 -0.5165 3.8105 C 0 0 1 0 0 0 2.4576 -1.0256 3.6165 C 0 0 1 0 0 0 2.1372 -2.2726 4.4826 C 0 0 1 0 0 0 2.6998 -2.1197 5.8998 C 0 0 0 0 0 0 3.7309 -1.4326 6.1947 N 0 0 0 0 0 0 1.8985 -2.8092 6.9835 C 0 0 0 0 0 0 2.6184 -3.5775 3.8109 C 0 0 0 0 0 0 3.5076 -4.2959 4.2715 O 0 0 0 0 0 0 1.9472 -3.8391 2.6762 O 0 0 0 0 0 0 2.2718 -5.0038 1.9365 C 0 0 0 0 0 0 1.3460 0.0286 3.7180 C 0 0 0 0 0 0 1.0939 0.7019 4.9346 C 0 0 0 0 0 0 0.0731 1.6657 5.0161 C 0 0 0 0 0 0 -0.7009 1.9609 3.8813 C 0 0 0 0 0 0 -0.4696 1.3066 2.6568 C 0 0 0 0 0 0 0.5592 0.3349 2.5838 C 0 0 0 0 0 0 -1.2803 1.6712 1.6013 O 0 0 0 0 0 0 -1.0343 1.0752 0.3361 C 0 0 0 0 0 0 -1.6903 2.8926 3.9436 O 0 0 0 0 0 0 4.1594 0.9214 3.3081 C 0 0 0 0 0 0 4.5452 1.1294 2.1572 O 0 0 0 0 0 0 3.8799 1.8729 4.2125 O 0 0 0 0 0 0 3.9973 3.2337 3.8421 C 0 0 0 0 0 0 1.0539 -2.3703 4.5538 H 0 0 0 0 0 0 6.1476 -0.7379 6.5225 H 0 0 0 0 0 0 6.4371 -0.0443 4.8378 H 0 0 0 0 0 0 2.4299 -1.3368 2.5718 H 0 0 0 0 0 0 4.5405 -1.1447 3.1726 H 0 0 0 0 0 0 2.3451 -2.6347 7.9631 H 0 0 0 0 0 0 0.8776 -2.4282 6.9998 H 0 0 0 0 0 0 1.8719 -3.8847 6.8082 H 0 0 0 0 0 0 3.3139 -4.9817 1.6149 H 0 0 0 0 0 0 2.1120 -5.9016 2.5352 H 0 0 0 0 0 0 1.6424 -5.0692 1.0492 H 0 0 0 0 0 0 1.6950 0.5028 5.8100 H 0 0 0 0 0 0 -0.1121 2.1833 5.9458 H 0 0 0 0 0 0 0.7605 -0.1824 1.6589 H 0 0 0 0 0 0 -1.1840 -0.0048 0.3686 H 0 0 0 0 0 0 -0.0247 1.2904 -0.0169 H 0 0 0 0 0 0 -1.7322 1.4820 -0.3957 H 0 0 0 0 0 0 -2.0918 2.9532 3.0873 H 0 0 0 0 0 0 3.3241 3.4689 3.0168 H 0 0 0 0 0 0 3.7370 3.8717 4.6865 H 0 0 0 0 0 0 5.0182 3.4676 3.5377 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 26 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03848663 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > 10.8757 > 4.81542e-05 > 1 > 3_R_22_2_4_30 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > 3_R_22_2_4_30 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > ZINC03848663-428 $$$$ ZINC03848663 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 5.6303 -0.4575 5.6018 C 0 0 0 0 0 0 4.3808 -0.7843 5.2282 C 0 0 0 0 0 0 3.8434 -0.5009 3.8156 C 0 0 1 0 0 0 2.4142 -1.0689 3.5628 C 0 0 1 0 0 0 2.1251 -2.3531 4.3845 C 0 0 2 0 0 0 2.6378 -2.2155 5.8221 C 0 0 0 0 0 0 3.6274 -1.4917 6.1673 N 0 0 0 0 0 0 1.8368 -2.9705 6.8614 C 0 0 0 0 0 0 2.6849 -3.6156 3.6931 C 0 0 0 0 0 0 3.5918 -4.3064 4.1615 O 0 0 0 0 0 0 2.0604 -3.8746 2.5315 O 0 0 0 0 0 0 2.4595 -5.0022 1.7711 C 0 0 0 0 0 0 1.2534 -0.0687 3.6581 C 0 0 0 0 0 0 0.9347 0.5580 4.8840 C 0 0 0 0 0 0 -0.1308 1.4725 4.9597 C 0 0 0 0 0 0 -0.8833 1.7650 3.8099 C 0 0 0 0 0 0 -0.5860 1.1567 2.5759 C 0 0 0 0 0 0 0.4875 0.2342 2.5087 C 0 0 0 0 0 0 -1.3807 1.5145 1.5060 O 0 0 0 0 0 0 -1.0703 0.9662 0.2334 C 0 0 0 0 0 0 -1.9154 2.6495 3.8665 O 0 0 0 0 0 0 4.0342 0.9599 3.3599 C 0 0 0 0 0 0 4.4443 1.2175 2.2275 O 0 0 0 0 0 0 3.6849 1.8720 4.2806 O 0 0 0 0 0 0 3.7514 3.2467 3.9509 C 0 0 0 0 0 0 1.0457 -2.5010 4.4194 H 0 0 0 0 0 0 5.9991 -0.6994 6.5885 H 0 0 0 0 0 0 6.3068 0.0539 4.9330 H 0 0 0 0 0 0 2.4318 -1.3514 2.5096 H 0 0 0 0 0 0 4.5127 -1.0824 3.1806 H 0 0 0 0 0 0 2.2455 -2.8041 7.8588 H 0 0 0 0 0 0 0.7995 -2.6360 6.8563 H 0 0 0 0 0 0 1.8642 -4.0406 6.6564 H 0 0 0 0 0 0 3.5087 -4.9246 1.4827 H 0 0 0 0 0 0 2.3230 -5.9229 2.3400 H 0 0 0 0 0 0 1.8604 -5.0704 0.8632 H 0 0 0 0 0 0 1.5179 0.3611 5.7719 H 0 0 0 0 0 0 -0.3669 1.9548 5.8969 H 0 0 0 0 0 0 0.7396 -0.2471 1.5768 H 0 0 0 0 0 0 -1.1717 -0.1199 0.2321 H 0 0 0 0 0 0 -0.0614 1.2361 -0.0821 H 0 0 0 0 0 0 -1.7639 1.3621 -0.5084 H 0 0 0 0 0 0 -2.2936 2.7163 3.0002 H 0 0 0 0 0 0 3.0930 3.4749 3.1117 H 0 0 0 0 0 0 3.4373 3.8482 4.8037 H 0 0 0 0 0 0 4.7692 3.5345 3.6847 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03848663 > 4_S_13_5_3_29 > 10.8757 > 7.7622e-05 > 1 > 3_R_22_2_4_30 > 4_S_13_5_3_29 > 5_R_9_6_4_26 > 3_R_22_2_4_30 > 4_S_13_5_3_29 > 5_R_9_6_4_26 > ZINC03848663-429 $$$$ ZINC03848702 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.9947 -2.9815 -0.4708 C 0 0 0 0 0 0 -3.7681 -2.1486 -0.1662 C 0 0 0 0 0 0 -4.0404 -0.7073 0.2785 C 0 0 2 0 0 0 -2.8531 0.2173 -0.1078 C 0 0 1 0 0 0 -1.5065 -0.5026 0.0416 C 0 0 0 0 0 0 -1.4422 -1.8638 -0.0529 C 0 0 0 0 0 0 -2.5933 -2.6255 -0.3116 N 0 0 0 0 0 0 -0.1854 -2.7052 0.1129 C 0 0 0 0 0 0 -0.3378 0.3911 0.3001 C 0 0 0 0 0 0 -0.4258 1.4624 0.9037 O 0 0 0 0 0 0 0.8206 -0.0679 -0.2046 O 0 0 0 0 0 0 2.0020 0.6974 -0.0431 C 0 0 0 0 0 0 -3.0782 0.8402 -1.4852 C 0 0 0 0 0 0 -2.7028 0.1615 -2.6662 C 0 0 0 0 0 0 -2.9270 0.7447 -3.9288 C 0 0 0 0 0 0 -3.5370 2.0188 -4.0302 C 0 0 0 0 0 0 -3.9138 2.6848 -2.8484 C 0 0 0 0 0 0 -3.6896 2.1071 -1.5860 C 0 0 0 0 0 0 -4.5055 3.9053 -2.9521 O 0 0 0 0 0 0 -3.7996 2.6707 -5.2177 O 0 0 0 0 0 0 -3.4181 2.0289 -6.4257 C 0 0 0 0 0 0 -4.3430 -0.6311 1.7914 C 0 0 0 0 0 0 -4.1766 -1.5716 2.5711 O 0 0 0 0 0 0 -4.8159 0.5739 2.1492 O 0 0 0 0 0 0 -5.1247 0.8189 3.5103 C 0 0 0 0 0 0 -4.7094 -3.9500 -0.8830 H 0 0 0 0 0 0 -5.5688 -3.1538 0.4397 H 0 0 0 0 0 0 -5.6288 -2.4731 -1.1969 H 0 0 0 0 0 0 -2.8455 1.0554 0.5909 H 0 0 0 0 0 0 -4.9413 -0.3513 -0.2212 H 0 0 0 0 0 0 0.3726 -2.4058 1.0003 H 0 0 0 0 0 0 -0.4314 -3.7619 0.2254 H 0 0 0 0 0 0 0.4595 -2.6072 -0.7606 H 0 0 0 0 0 0 1.8974 1.6765 -0.5125 H 0 0 0 0 0 0 2.2305 0.8405 1.0138 H 0 0 0 0 0 0 2.8437 0.1842 -0.5078 H 0 0 0 0 0 0 -2.2424 -0.8153 -2.6141 H 0 0 0 0 0 0 -2.6232 0.1918 -4.8038 H 0 0 0 0 0 0 -3.9900 2.6448 -0.6981 H 0 0 0 0 0 0 -4.5589 4.1288 -3.8716 H 0 0 0 0 0 0 -3.6817 2.6651 -7.2706 H 0 0 0 0 0 0 -2.3412 1.8595 -6.4643 H 0 0 0 0 0 0 -3.9386 1.0788 -6.5539 H 0 0 0 0 0 0 -5.8969 0.1341 3.8634 H 0 0 0 0 0 0 -4.2398 0.6980 4.1366 H 0 0 0 0 0 0 -5.4911 1.8382 3.6311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03848702 > 4_R_5_13_3_29 > 18.0635 > 4.70307e-05 > 1 > 3_S_22_2_4_30 > 4_R_5_13_3_29 > 3_S_22_2_4_30 > 4_R_5_13_3_29 > ZINC03848702-430 $$$$ ZINC03848702 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.5310 -3.5561 0.6557 C 0 0 0 0 0 0 -3.5150 -2.4381 0.4759 C 0 0 0 0 0 0 -3.7602 -1.1100 0.6808 C 0 0 0 0 0 0 -2.6419 -0.0818 0.4532 C 0 0 1 0 0 0 -1.2466 -0.7432 0.6504 C 0 0 1 0 0 0 -1.2085 -2.1753 0.0951 C 0 0 0 0 0 0 -2.2600 -2.8944 0.0380 N 0 0 0 0 0 0 0.1242 -2.7578 -0.3445 C 0 0 0 0 0 0 -0.0450 0.1545 0.2908 C 0 0 0 0 0 0 0.6298 0.6853 1.1732 O 0 0 0 0 0 0 0.1641 0.3034 -1.0289 O 0 0 0 0 0 0 1.1851 1.1785 -1.4723 C 0 0 0 0 0 0 -2.8007 0.6747 -0.8706 C 0 0 0 0 0 0 -3.0173 -0.0192 -2.0817 C 0 0 0 0 0 0 -3.1496 0.6833 -3.2954 C 0 0 0 0 0 0 -3.0661 2.0968 -3.3162 C 0 0 0 0 0 0 -2.8511 2.7803 -2.1044 C 0 0 0 0 0 0 -2.7216 2.0833 -0.8902 C 0 0 0 0 0 0 -2.7683 4.1379 -2.1314 O 0 0 0 0 0 0 -3.1790 2.8728 -4.4515 O 0 0 0 0 0 0 -3.4160 2.2118 -5.6859 C 0 0 0 0 0 0 -5.0714 -0.5889 1.1925 C 0 0 0 0 0 0 -5.9817 -1.2838 1.6475 O 0 0 0 0 0 0 -5.1588 0.7541 1.1300 O 0 0 0 0 0 0 -6.3452 1.4007 1.5569 C 0 0 0 0 0 0 -4.1293 -4.5167 0.3308 H 0 0 0 0 0 0 -4.8128 -3.6541 1.7044 H 0 0 0 0 0 0 -5.4294 -3.3614 0.0694 H 0 0 0 0 0 0 -2.7073 0.6562 1.2542 H 0 0 0 0 0 0 -1.1510 -0.8858 1.7270 H 0 0 0 0 0 0 0.9064 -2.5317 0.3804 H 0 0 0 0 0 0 0.0556 -3.8427 -0.4322 H 0 0 0 0 0 0 0.4117 -2.3605 -1.3178 H 0 0 0 0 0 0 0.9965 2.1969 -1.1298 H 0 0 0 0 0 0 2.1600 0.8603 -1.1008 H 0 0 0 0 0 0 1.2195 1.1870 -2.5615 H 0 0 0 0 0 0 -3.0781 -1.0984 -2.0891 H 0 0 0 0 0 0 -3.3123 0.1125 -4.1961 H 0 0 0 0 0 0 -2.5565 2.6378 0.0221 H 0 0 0 0 0 0 -2.8921 4.4213 -3.0273 H 0 0 0 0 0 0 -3.4903 2.9518 -6.4827 H 0 0 0 0 0 0 -2.5983 1.5358 -5.9395 H 0 0 0 0 0 0 -4.3533 1.6540 -5.6661 H 0 0 0 0 0 0 -7.2022 1.0647 0.9717 H 0 0 0 0 0 0 -6.5414 1.1972 2.6104 H 0 0 0 0 0 0 -6.2468 2.4786 1.4295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03848702 > 4_S_3_13_5_29 > 5_S_9_6_4_30 > 21.3584 > 6.67365e-05 > 1 > 4_S_3_13_5_29 > 5_S_9_6_4_30 > 4_S_3_13_5_29 > 5_S_9_6_4_30 > ZINC03848702-431 $$$$ ZINC03848702 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.8974 -3.1846 -0.4778 C 0 0 0 0 0 0 -3.9354 -2.3220 -0.1096 C 0 0 0 0 0 0 -4.2675 -0.8742 0.2786 C 0 0 2 0 0 0 -3.0449 0.0669 0.1466 C 0 0 1 0 0 0 -1.7333 -0.6218 0.6169 C 0 0 1 0 0 0 -1.6142 -2.0739 0.1200 C 0 0 0 0 0 0 -2.6200 -2.7868 -0.2026 N 0 0 0 0 0 0 -0.2287 -2.6965 0.0640 C 0 0 0 0 0 0 -0.4718 0.2462 0.4334 C 0 0 0 0 0 0 0.0493 0.8116 1.3950 O 0 0 0 0 0 0 -0.0361 0.3331 -0.8357 O 0 0 0 0 0 0 1.0654 1.1719 -1.1321 C 0 0 0 0 0 0 -2.9882 0.7468 -1.2262 C 0 0 0 0 0 0 -2.9629 -0.0137 -2.4165 C 0 0 0 0 0 0 -2.8935 0.6202 -3.6725 C 0 0 0 0 0 0 -2.8467 2.0325 -3.7592 C 0 0 0 0 0 0 -2.8731 2.7840 -2.5694 C 0 0 0 0 0 0 -2.9458 2.1552 -1.3139 C 0 0 0 0 0 0 -2.8238 4.1406 -2.6581 O 0 0 0 0 0 0 -2.7739 2.7445 -4.9389 O 0 0 0 0 0 0 -2.7589 2.0124 -6.1556 C 0 0 0 0 0 0 -4.8721 -0.8054 1.6952 C 0 0 0 0 0 0 -4.6671 -1.6652 2.5530 O 0 0 0 0 0 0 -5.5949 0.3084 1.8848 O 0 0 0 0 0 0 -6.1999 0.5295 3.1466 C 0 0 0 0 0 0 -1.8317 -0.7251 1.6979 H 0 0 0 0 0 0 -4.6580 -4.1930 -0.7838 H 0 0 0 0 0 0 -5.9393 -2.9009 -0.4721 H 0 0 0 0 0 0 -3.1919 0.8915 0.8466 H 0 0 0 0 0 0 -5.0518 -0.5185 -0.3905 H 0 0 0 0 0 0 0.3505 -2.4373 0.9504 H 0 0 0 0 0 0 -0.3003 -3.7839 0.0210 H 0 0 0 0 0 0 0.3054 -2.3599 -0.8244 H 0 0 0 0 0 0 0.8442 2.2073 -0.8693 H 0 0 0 0 0 0 1.9545 0.8554 -0.5853 H 0 0 0 0 0 0 1.2863 1.1313 -2.1985 H 0 0 0 0 0 0 -2.9892 -1.0930 -2.3780 H 0 0 0 0 0 0 -2.8740 -0.0022 -4.5534 H 0 0 0 0 0 0 -2.9598 2.7653 -0.4224 H 0 0 0 0 0 0 -2.7904 4.3736 -3.5762 H 0 0 0 0 0 0 -2.7063 2.7071 -6.9939 H 0 0 0 0 0 0 -1.8889 1.3571 -6.2159 H 0 0 0 0 0 0 -3.6669 1.4197 -6.2756 H 0 0 0 0 0 0 -6.8985 -0.2726 3.3884 H 0 0 0 0 0 0 -5.4469 0.5836 3.9341 H 0 0 0 0 0 0 -6.7504 1.4700 3.1359 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 26 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03848702 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > 9.92885 > 9.16877e-05 > 1 > 3_S_22_2_4_30 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > 3_S_22_2_4_30 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > ZINC03848702-432 $$$$ ZINC03848702 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.7895 -3.1192 -0.3354 C 0 0 0 0 0 0 -3.8189 -2.2454 -0.0201 C 0 0 0 0 0 0 -4.1430 -0.7894 0.3433 C 0 0 2 0 0 0 -2.9285 0.1513 0.1485 C 0 0 1 0 0 0 -1.5999 -0.5223 0.5923 C 0 0 1 0 0 0 -1.4923 -1.9858 0.1273 C 0 0 0 0 0 0 -2.5057 -2.7089 -0.1447 N 0 0 0 0 0 0 -0.1072 -2.6060 0.0412 C 0 0 0 0 0 0 -0.3481 0.3442 0.3465 C 0 0 0 0 0 0 0.2023 0.9343 1.2764 O 0 0 0 0 0 0 0.0457 0.4011 -0.9379 O 0 0 0 0 0 0 1.1341 1.2352 -1.2906 C 0 0 0 0 0 0 -2.9189 0.7976 -1.2417 C 0 0 0 0 0 0 -2.9300 0.0082 -2.4132 C 0 0 0 0 0 0 -2.9037 0.6112 -3.6859 C 0 0 0 0 0 0 -2.8646 2.0211 -3.8085 C 0 0 0 0 0 0 -2.8546 2.8015 -2.6372 C 0 0 0 0 0 0 -2.8842 2.2034 -1.3650 C 0 0 0 0 0 0 -2.8128 4.1557 -2.7605 O 0 0 0 0 0 0 -2.8327 2.7042 -5.0070 O 0 0 0 0 0 0 -2.8550 1.9425 -6.2053 C 0 0 0 0 0 0 -4.7012 -0.6874 1.7769 C 0 0 0 0 0 0 -4.4655 -1.5254 2.6483 O 0 0 0 0 0 0 -5.4212 0.4288 1.9628 O 0 0 0 0 0 0 -5.9854 0.6792 3.2380 C 0 0 0 0 0 0 -1.6626 -0.5993 1.6781 H 0 0 0 0 0 0 -4.5568 -4.1342 -0.6243 H 0 0 0 0 0 0 -5.8316 -2.8381 -0.3026 H 0 0 0 0 0 0 -3.0553 0.9925 0.8326 H 0 0 0 0 0 0 -4.9499 -0.4522 -0.3082 H 0 0 0 0 0 0 0.4997 -2.3238 0.9017 H 0 0 0 0 0 0 -0.1766 -3.6944 0.0272 H 0 0 0 0 0 0 0.3964 -2.2899 -0.8721 H 0 0 0 0 0 0 0.9181 2.2761 -1.0461 H 0 0 0 0 0 0 2.0416 0.9344 -0.7656 H 0 0 0 0 0 0 1.3202 1.1690 -2.3623 H 0 0 0 0 0 0 -2.9514 -1.0699 -2.3475 H 0 0 0 0 0 0 -2.9109 -0.0324 -4.5515 H 0 0 0 0 0 0 -2.8711 2.8352 -0.4887 H 0 0 0 0 0 0 -2.8102 4.3662 -3.6846 H 0 0 0 0 0 0 -2.8322 2.6166 -7.0615 H 0 0 0 0 0 0 -1.9852 1.2882 -6.2780 H 0 0 0 0 0 0 -3.7645 1.3448 -6.2810 H 0 0 0 0 0 0 -6.6731 -0.1184 3.5220 H 0 0 0 0 0 0 -5.2073 0.7545 3.9988 H 0 0 0 0 0 0 -6.5391 1.6178 3.2223 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03848702 > 4_S_13_5_3_29 > 9.92885 > 0.000104737 > 1 > 3_S_22_2_4_30 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > 3_S_22_2_4_30 > 4_S_13_5_3_29 > 5_S_9_6_4_26 > ZINC03848702-433 $$$$ ZINC03849401 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.1489 0.7786 0.6176 C 0 0 0 0 0 0 0.6843 -0.6634 0.5222 C 0 0 0 0 0 0 1.6066 -1.7038 0.7600 C 0 0 0 0 0 0 1.2020 -3.0488 0.6790 C 0 0 0 0 0 0 -0.1350 -3.3671 0.3561 C 0 0 0 0 0 0 -1.0601 -2.3264 0.1170 C 0 0 0 0 0 0 -0.6578 -0.9768 0.1993 C 0 0 0 0 0 0 -1.6758 0.1197 -0.0587 C 0 0 0 0 0 0 -0.5467 -4.7311 0.2718 N 0 0 0 0 0 0 -1.2357 -5.2699 1.3166 C 0 0 0 0 0 0 -1.6024 -4.5873 2.2788 O 0 0 0 0 0 0 -1.5852 -6.7717 1.3443 C 0 0 2 0 0 0 -0.6391 -7.4786 2.3004 C 0 0 0 0 0 0 -1.0083 -8.3260 3.1750 N 0 0 0 0 0 0 0.0292 -8.9364 3.9857 C 0 0 0 0 0 0 0.7743 -10.0456 3.2124 C 0 0 2 0 0 0 0.0595 -10.7504 2.7817 H 0 0 0 0 0 0 1.8040 -10.8042 4.0467 C 0 0 0 0 0 0 2.8075 -11.3059 3.0164 C 0 0 0 0 0 0 2.4491 -10.5425 1.7389 C 0 0 0 0 0 0 1.5806 -9.5067 2.1728 O 0 0 0 0 0 0 -1.4129 -7.3519 -0.0677 C 0 0 0 0 0 0 -1.8945 -8.4467 -0.3535 O 0 0 0 0 0 0 -0.7330 -6.6686 -0.9922 N 0 0 0 0 0 0 -0.2599 -5.4210 -0.8681 C 0 0 0 0 0 0 0.3941 -4.9500 -1.7961 O 0 0 0 0 0 0 1.0031 1.2904 -0.3337 H 0 0 0 0 0 0 0.5893 1.3095 1.3880 H 0 0 0 0 0 0 2.2074 0.8406 0.8712 H 0 0 0 0 0 0 2.6335 -1.4765 1.0059 H 0 0 0 0 0 0 1.9238 -3.8313 0.8609 H 0 0 0 0 0 0 -2.0851 -2.5665 -0.1249 H 0 0 0 0 0 0 -1.3667 0.7368 -0.9024 H 0 0 0 0 0 0 -2.6580 -0.2935 -0.2890 H 0 0 0 0 0 0 -1.7801 0.7573 0.8194 H 0 0 0 0 0 0 0.4129 -7.2047 2.1695 H 0 0 0 0 0 0 -2.6163 -6.9039 1.6730 H 0 0 0 0 0 0 0.7371 -8.1923 4.3591 H 0 0 0 0 0 0 -0.4354 -9.3709 4.8717 H 0 0 0 0 0 0 2.3018 -10.1242 4.7392 H 0 0 0 0 0 0 1.3544 -11.6080 4.6304 H 0 0 0 0 0 0 3.8277 -11.0900 3.3355 H 0 0 0 0 0 0 2.7257 -12.3820 2.8590 H 0 0 0 0 0 0 3.3246 -10.1391 1.2292 H 0 0 0 0 0 0 1.9159 -11.1890 1.0399 H 0 0 0 0 0 0 -0.5765 -7.1254 -1.8767 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 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 37 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 14 2 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 1 0 0 0 16 21 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 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 M END > ZINC03849401 > 12_R_10_22_13_37 > 16_S_21_15_18_17 > 6.18018 > 0.000112402 > 1 > 12_R_10_22_13_37 > 16_S_21_15_18_17 > 12_R_10_22_13_37 > 16_S_21_15_18_17 > ZINC03849401-434 $$$$ ZINC03849401 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0361 0.5990 -2.3669 C 0 0 0 0 0 0 0.0290 -0.8856 -2.0477 C 0 0 0 0 0 0 1.2545 -1.5759 -1.9467 C 0 0 0 0 0 0 1.2769 -2.9520 -1.6565 C 0 0 0 0 0 0 0.0668 -3.6550 -1.4641 C 0 0 0 0 0 0 -1.1621 -2.9643 -1.5668 C 0 0 0 0 0 0 -1.1868 -1.5842 -1.8570 C 0 0 0 0 0 0 -2.5219 -0.8684 -1.9650 C 0 0 0 0 0 0 0.0837 -5.0514 -1.1636 N 0 0 0 0 0 0 -0.1789 -5.4402 0.1125 C 0 0 0 0 0 0 -0.3491 -4.6338 1.0326 O 0 0 0 0 0 0 -0.2767 -6.9380 0.4871 C 0 0 2 0 0 0 0.4186 -7.1939 1.8164 C 0 0 0 0 0 0 1.3295 -8.7210 3.5395 C 0 0 0 0 0 0 0.8019 -10.1021 3.9433 C 0 0 2 0 0 0 -0.2265 -10.0334 4.3049 H 0 0 0 0 0 0 1.6672 -10.8721 4.9404 C 0 0 0 0 0 0 1.4859 -12.3292 4.5294 C 0 0 0 0 0 0 0.6733 -12.2689 3.2337 C 0 0 0 0 0 0 0.8184 -10.9261 2.7868 O 0 0 0 0 0 0 0.2850 -7.7825 -0.6709 C 0 0 0 0 0 0 0.4984 -8.9804 -0.4786 O 0 0 0 0 0 0 0.5075 -7.2262 -1.8610 N 0 0 0 0 0 0 0.3909 -5.9245 -2.1659 C 0 0 0 0 0 0 0.5919 -5.5800 -3.3249 O 0 0 0 0 0 0 -0.4976 0.7924 -3.2977 H 0 0 0 0 0 0 -0.4429 1.1654 -1.5682 H 0 0 0 0 0 0 1.0518 0.9787 -2.4815 H 0 0 0 0 0 0 2.1873 -1.0516 -2.0978 H 0 0 0 0 0 0 2.2283 -3.4590 -1.5934 H 0 0 0 0 0 0 -2.0932 -3.4929 -1.4246 H 0 0 0 0 0 0 -2.6446 -0.4382 -2.9594 H 0 0 0 0 0 0 -3.3572 -1.5469 -1.7908 H 0 0 0 0 0 0 -2.5859 -0.0651 -1.2307 H 0 0 0 0 0 0 0.6027 -6.3472 2.4749 H 0 0 0 0 0 0 -1.3361 -7.1705 0.6013 H 0 0 0 0 0 0 2.4124 -8.7497 3.4060 H 0 0 0 0 0 0 1.0846 -7.9474 4.2697 H 0 0 0 0 0 0 2.7191 -10.5993 4.8432 H 0 0 0 0 0 0 1.3705 -10.6888 5.9742 H 0 0 0 0 0 0 2.4553 -12.7999 4.3578 H 0 0 0 0 0 0 0.9677 -12.9136 5.2913 H 0 0 0 0 0 0 1.0213 -12.9818 2.4851 H 0 0 0 0 0 0 -0.3806 -12.4731 3.4312 H 0 0 0 0 0 0 0.7960 -7.8279 -2.6199 H 0 0 0 0 0 0 0.7639 -8.3747 2.2291 N 0 3 0 0 0 0 0.6408 -9.1956 1.6177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 36 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 46 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 20 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 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 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 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03849401 > 12_R_10_21_13_36 > 15_S_20_14_17_16 > 6.17091 > 8.86012e-05 > 1 > 12_R_10_21_13_36 > 15_S_20_14_17_16 > 12_R_10_21_13_36 > 15_S_20_14_17_16 > ZINC03849401-435 $$$$ ZINC03849507 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.5274 2.8566 0.4153 C 0 0 0 0 0 0 2.1350 1.4046 0.2368 C 0 0 0 0 0 0 1.2155 1.0386 -0.7652 C 0 0 0 0 0 0 0.8535 -0.3106 -0.9313 C 0 0 0 0 0 0 1.4093 -1.3074 -0.0977 C 0 0 0 0 0 0 2.3378 -0.9413 0.9112 C 0 0 0 0 0 0 2.6937 0.4146 1.0696 C 0 0 0 0 0 0 2.9585 -1.9826 1.8267 C 0 0 0 0 0 0 1.0249 -2.6693 -0.2861 N 0 0 0 0 0 0 -0.0375 -3.1482 0.4191 C 0 0 0 0 0 0 -0.7459 -2.4133 1.1148 O 0 0 0 0 0 0 -0.3916 -4.6480 0.3879 C 0 0 2 0 0 0 0.1290 -5.2952 1.6602 C 0 0 0 0 0 0 -0.5279 -6.1300 2.3605 N 0 0 0 0 0 0 0.1327 -6.6780 3.5309 C 0 0 0 0 0 0 1.1584 -7.7668 3.1482 C 0 0 2 0 0 0 0.6937 -8.5105 2.4969 H 0 0 0 0 0 0 1.8038 -8.4635 4.3439 C 0 0 0 0 0 0 3.1476 -8.9383 3.8060 C 0 0 0 0 0 0 3.2927 -8.2156 2.4645 C 0 0 0 0 0 0 2.2892 -7.2116 2.4886 O 0 0 0 0 0 0 0.2883 -5.2931 -0.8295 C 0 0 0 0 0 0 -0.0788 -6.3940 -1.2365 O 0 0 0 0 0 0 1.2897 -4.6605 -1.4474 N 0 0 0 0 0 0 1.7136 -3.4141 -1.1963 C 0 0 0 0 0 0 2.6924 -2.9947 -1.8098 O 0 0 0 0 0 0 2.7351 3.0768 1.4628 H 0 0 0 0 0 0 3.4218 3.0782 -0.1673 H 0 0 0 0 0 0 1.7283 3.5209 0.0851 H 0 0 0 0 0 0 0.7832 1.7895 -1.4104 H 0 0 0 0 0 0 0.1451 -0.5757 -1.7022 H 0 0 0 0 0 0 3.4008 0.7004 1.8349 H 0 0 0 0 0 0 3.4725 -2.7472 1.2440 H 0 0 0 0 0 0 3.6871 -1.5342 2.5023 H 0 0 0 0 0 0 2.1899 -2.4608 2.4340 H 0 0 0 0 0 0 1.1443 -4.9880 1.9317 H 0 0 0 0 0 0 -1.4725 -4.7729 0.3183 H 0 0 0 0 0 0 0.6124 -5.8954 4.1237 H 0 0 0 0 0 0 -0.6252 -7.1165 4.1813 H 0 0 0 0 0 0 1.9666 -7.7498 5.1526 H 0 0 0 0 0 0 1.1891 -9.2761 4.7322 H 0 0 0 0 0 0 3.9529 -8.6706 4.4909 H 0 0 0 0 0 0 3.1711 -10.0197 3.6667 H 0 0 0 0 0 0 4.2837 -7.7833 2.3235 H 0 0 0 0 0 0 3.0980 -8.8982 1.6356 H 0 0 0 0 0 0 1.7620 -5.1593 -2.1847 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 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 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 37 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 14 2 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 1 0 0 0 16 21 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 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 M END > ZINC03849507 > 12_R_10_22_13_37 > 16_S_21_15_18_17 > 3.65848 > 8.08232e-05 > 1 > 12_R_10_22_13_37 > 16_S_21_15_18_17 > 12_R_10_22_13_37 > 16_S_21_15_18_17 > ZINC03849507-436 $$$$ ZINC03849507 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.7680 -6.7986 4.6641 C 0 0 0 0 0 0 2.0371 -6.5503 3.3604 C 0 0 0 0 0 0 0.7642 -5.9484 3.3662 C 0 0 0 0 0 0 0.0839 -5.7266 2.1552 C 0 0 0 0 0 0 0.6703 -6.1062 0.9259 C 0 0 0 0 0 0 1.9503 -6.7190 0.9185 C 0 0 0 0 0 0 2.6241 -6.9349 2.1389 C 0 0 0 0 0 0 2.6108 -7.1595 -0.3765 C 0 0 0 0 0 0 -0.0386 -5.8589 -0.2887 N 0 0 0 0 0 0 0.1659 -4.6757 -0.9233 C 0 0 0 0 0 0 0.9100 -3.7942 -0.4743 O 0 0 0 0 0 0 -0.5145 -4.3661 -2.2783 C 0 0 2 0 0 0 -1.0904 -2.9606 -2.3652 C 0 0 0 0 0 0 -0.9634 -0.5242 -1.9344 C 0 0 0 0 0 0 -0.5761 0.1278 -0.6028 C 0 0 2 0 0 0 -1.2400 -0.2023 0.1993 H 0 0 0 0 0 0 -0.4696 1.6501 -0.6181 C 0 0 0 0 0 0 0.5854 1.9398 0.4427 C 0 0 0 0 0 0 1.2222 0.5778 0.7387 C 0 0 0 0 0 0 0.7472 -0.2803 -0.2932 O 0 0 0 0 0 0 -1.6243 -5.4026 -2.5286 C 0 0 0 0 0 0 -2.4443 -5.1951 -3.4202 O 0 0 0 0 0 0 -1.6818 -6.5126 -1.7924 N 0 0 0 0 0 0 -0.9224 -6.8017 -0.7242 C 0 0 0 0 0 0 -1.0751 -7.8875 -0.1766 O 0 0 0 0 0 0 2.5561 -7.8043 5.0283 H 0 0 0 0 0 0 3.8460 -6.7027 4.5305 H 0 0 0 0 0 0 2.4607 -6.0853 5.4295 H 0 0 0 0 0 0 0.3036 -5.6608 4.3006 H 0 0 0 0 0 0 -0.8937 -5.2692 2.1826 H 0 0 0 0 0 0 3.5971 -7.4057 2.1435 H 0 0 0 0 0 0 2.7989 -6.3025 -1.0224 H 0 0 0 0 0 0 3.5666 -7.6494 -0.1867 H 0 0 0 0 0 0 1.9764 -7.8706 -0.9060 H 0 0 0 0 0 0 -2.0525 -2.8244 -2.8549 H 0 0 0 0 0 0 0.2253 -4.4869 -3.0705 H 0 0 0 0 0 0 -2.0401 -0.5085 -2.1128 H 0 0 0 0 0 0 -0.4618 -0.0259 -2.7659 H 0 0 0 0 0 0 -0.1118 2.0047 -1.5860 H 0 0 0 0 0 0 -1.4213 2.1422 -0.4123 H 0 0 0 0 0 0 1.3242 2.6519 0.0716 H 0 0 0 0 0 0 0.1464 2.3636 1.3473 H 0 0 0 0 0 0 0.8873 0.1997 1.7062 H 0 0 0 0 0 0 2.3122 0.6176 0.7514 H 0 0 0 0 0 0 -2.3694 -7.2099 -2.0420 H 0 0 0 0 0 0 -0.4706 -1.9077 -1.9281 N 0 3 0 0 0 0 0.3855 -2.0188 -1.3616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 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 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 36 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 46 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 20 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 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 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 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03849507 > 12_R_10_21_13_36 > 15_S_20_14_17_16 > 3.59251 > 7.55109e-05 > 1 > 12_R_10_21_13_36 > 15_S_20_14_17_16 > 12_R_10_21_13_36 > 15_S_20_14_17_16 > ZINC03849507-437 $$$$ ZINC03849659 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.9316 3.6888 -0.8587 C 0 0 0 0 0 0 -3.5781 3.0699 -0.5537 C 0 0 0 0 0 0 -2.3196 3.9565 -0.6059 C 0 0 2 0 0 0 -1.1549 3.3716 0.2473 C 0 0 2 0 0 0 -1.1474 1.8409 0.1884 C 0 0 0 0 0 0 -2.2923 1.1520 -0.0920 C 0 0 0 0 0 0 -3.5067 1.8178 -0.3206 N 0 0 0 0 0 0 -2.4080 -0.3609 -0.2101 C 0 0 0 0 0 0 0.1812 1.2122 0.4594 C 0 0 0 0 0 0 1.2532 1.7559 0.1879 O 0 0 0 0 0 0 0.1048 0.0077 1.0510 O 0 0 0 0 0 0 1.2975 -0.6801 1.3860 C 0 0 0 0 0 0 -1.1116 3.8945 1.6949 C 0 0 0 0 0 0 -2.0546 3.4094 2.6316 C 0 0 0 0 0 0 -2.0508 3.8632 3.9634 C 0 0 0 0 0 0 -1.0988 4.8121 4.3778 C 0 0 0 0 0 0 -0.1566 5.3037 3.4569 C 0 0 0 0 0 0 -0.1565 4.8554 2.1213 C 0 0 0 0 0 0 1.0192 5.5217 1.0426 Cl 0 0 0 0 0 0 -1.0841 5.2607 5.6660 O 0 0 0 0 0 0 -2.5226 5.4724 -0.3981 C 0 0 0 0 0 0 -3.4012 5.9454 0.3254 O 0 0 0 0 0 0 -1.6014 6.1945 -1.0515 O 0 0 0 0 0 0 -1.5858 7.6019 -0.8905 C 0 0 0 0 0 0 -5.6412 2.9212 -1.1692 H 0 0 0 0 0 0 -5.3333 4.1776 0.0290 H 0 0 0 0 0 0 -4.8570 4.4189 -1.6644 H 0 0 0 0 0 0 -0.2524 3.6969 -0.2669 H 0 0 0 0 0 0 -1.9914 3.8688 -1.6418 H 0 0 0 0 0 0 -2.3630 -0.8259 0.7749 H 0 0 0 0 0 0 -3.3551 -0.6500 -0.6676 H 0 0 0 0 0 0 -1.6099 -0.7693 -0.8304 H 0 0 0 0 0 0 1.8948 -0.8786 0.4951 H 0 0 0 0 0 0 1.8985 -0.0971 2.0851 H 0 0 0 0 0 0 1.0574 -1.6339 1.8553 H 0 0 0 0 0 0 -2.7966 2.6832 2.3321 H 0 0 0 0 0 0 -2.7846 3.4760 4.6552 H 0 0 0 0 0 0 0.5719 6.0348 3.7747 H 0 0 0 0 0 0 -1.7656 4.8937 6.2075 H 0 0 0 0 0 0 -2.5278 8.0427 -1.2190 H 0 0 0 0 0 0 -1.4213 7.8694 0.1543 H 0 0 0 0 0 0 -0.7801 8.0350 -1.4831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 30 1 0 0 0 8 31 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 12 33 1 0 0 0 12 34 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 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 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 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03849659 > 4_R_13_5_3_28 > 26.2138 > 5.95128e-05 > 1 > 3_S_21_2_4_29 > 4_R_13_5_3_28 > 3_S_21_2_4_29 > 4_R_13_5_3_28 > ZINC03849659-438 $$$$ ZINC03849659 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -5.0993 3.5855 -1.0989 C 0 0 0 0 0 0 -3.7103 3.1745 -0.6343 C 0 0 0 0 0 0 -2.6639 4.0286 -0.4323 C 0 0 0 0 0 0 -1.3087 3.4836 0.0446 C 0 0 2 0 0 0 -1.1435 1.9975 -0.3929 C 0 0 2 0 0 0 -2.4607 1.2158 -0.2705 C 0 0 0 0 0 0 -3.5900 1.7965 -0.3864 N 0 0 0 0 0 0 -2.4063 -0.2873 -0.0552 C 0 0 0 0 0 0 0.1133 1.2863 0.1482 C 0 0 0 0 0 0 1.0622 1.0320 -0.5933 O 0 0 0 0 0 0 0.0652 0.9933 1.4594 O 0 0 0 0 0 0 1.1941 0.4003 2.0755 C 0 0 0 0 0 0 -1.0665 3.7382 1.5440 C 0 0 0 0 0 0 -2.0813 3.4181 2.4768 C 0 0 0 0 0 0 -1.8910 3.6321 3.8544 C 0 0 0 0 0 0 -0.6775 4.1706 4.3191 C 0 0 0 0 0 0 0.3397 4.4925 3.4031 C 0 0 0 0 0 0 0.1550 4.2809 2.0226 C 0 0 0 0 0 0 1.4560 4.6822 0.9570 Cl 0 0 0 0 0 0 -0.4786 4.3806 5.6521 O 0 0 0 0 0 0 -2.7371 5.4961 -0.7327 C 0 0 0 0 0 0 -3.6179 6.0393 -1.4014 O 0 0 0 0 0 0 -1.7029 6.1836 -0.2112 O 0 0 0 0 0 0 -1.6170 7.5832 -0.4138 C 0 0 0 0 0 0 -5.7963 2.7473 -1.0627 H 0 0 0 0 0 0 -5.5031 4.3756 -0.4654 H 0 0 0 0 0 0 -5.0686 3.9452 -2.1278 H 0 0 0 0 0 0 -0.5523 4.0161 -0.5294 H 0 0 0 0 0 0 -0.9724 2.0386 -1.4690 H 0 0 0 0 0 0 -2.1343 -0.5160 0.9752 H 0 0 0 0 0 0 -3.3805 -0.7364 -0.2524 H 0 0 0 0 0 0 -1.6843 -0.7507 -0.7279 H 0 0 0 0 0 0 1.4276 -0.5616 1.6173 H 0 0 0 0 0 0 2.0670 1.0488 1.9888 H 0 0 0 0 0 0 0.9959 0.2361 3.1346 H 0 0 0 0 0 0 -3.0187 2.9981 2.1416 H 0 0 0 0 0 0 -2.6835 3.3767 4.5427 H 0 0 0 0 0 0 1.2723 4.9037 3.7603 H 0 0 0 0 0 0 -1.2222 4.1602 6.1918 H 0 0 0 0 0 0 -1.5555 7.8188 -1.4771 H 0 0 0 0 0 0 -2.4867 8.0905 0.0058 H 0 0 0 0 0 0 -0.7247 7.9745 0.0747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 30 1 0 0 0 8 31 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 12 33 1 0 0 0 12 34 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 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 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 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03849659 > 4_S_13_3_5_28 > 5_R_9_6_4_29 > 25.8654 > 8.52508e-05 > 1 > 4_S_13_3_5_28 > 5_R_9_6_4_29 > 4_S_13_3_5_28 > 5_R_9_6_4_29 > ZINC03849659-439 $$$$ ZINC03849659 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.9605 3.6135 -1.3820 C 0 0 0 0 0 0 -3.8074 3.2292 -0.8069 C 0 0 0 0 0 0 -2.5544 4.1276 -0.7808 C 0 0 2 0 0 0 -1.3118 3.4271 -0.1506 C 0 0 2 0 0 0 -1.3195 1.9112 -0.4892 C 0 0 2 0 0 0 -2.6853 1.2741 -0.1820 C 0 0 0 0 0 0 -3.7772 1.9129 -0.3339 N 0 0 0 0 0 0 -2.7341 -0.1736 0.2788 C 0 0 0 0 0 0 -0.0822 1.1323 0.0034 C 0 0 0 0 0 0 0.7554 0.7121 -0.7948 O 0 0 0 0 0 0 -0.0147 0.9759 1.3367 O 0 0 0 0 0 0 1.1141 0.3332 1.9007 C 0 0 0 0 0 0 -1.0663 3.7473 1.3421 C 0 0 0 0 0 0 -2.1127 3.5663 2.2784 C 0 0 0 0 0 0 -1.9223 3.8441 3.6442 C 0 0 0 0 0 0 -0.6737 4.3044 4.0979 C 0 0 0 0 0 0 0.3774 4.4851 3.1820 C 0 0 0 0 0 0 0.1919 4.2114 1.8126 C 0 0 0 0 0 0 1.5398 4.4418 0.7542 Cl 0 0 0 0 0 0 -0.4746 4.5764 5.4196 O 0 0 0 0 0 0 -2.7923 5.5587 -0.2473 C 0 0 0 0 0 0 -3.8096 5.8889 0.3643 O 0 0 0 0 0 0 -1.7625 6.3745 -0.5186 O 0 0 0 0 0 0 -1.8007 7.7100 -0.0489 C 0 0 0 0 0 0 -1.2419 1.8580 -1.5754 H 0 0 0 0 0 0 -5.8145 2.9525 -1.4216 H 0 0 0 0 0 0 -5.0775 4.5970 -1.8132 H 0 0 0 0 0 0 -0.4732 3.8399 -0.7068 H 0 0 0 0 0 0 -2.3241 4.2589 -1.8384 H 0 0 0 0 0 0 -2.3935 -0.2577 1.3107 H 0 0 0 0 0 0 -3.7549 -0.5549 0.2325 H 0 0 0 0 0 0 -2.1151 -0.8065 -0.3573 H 0 0 0 0 0 0 1.2076 -0.6877 1.5284 H 0 0 0 0 0 0 2.0287 0.8772 1.6605 H 0 0 0 0 0 0 1.0160 0.2946 2.9854 H 0 0 0 0 0 0 -3.0839 3.2231 1.9530 H 0 0 0 0 0 0 -2.7446 3.7015 4.3301 H 0 0 0 0 0 0 1.3372 4.8360 3.5314 H 0 0 0 0 0 0 -1.2445 4.4574 5.9543 H 0 0 0 0 0 0 -2.6580 8.2435 -0.4618 H 0 0 0 0 0 0 -1.8662 7.7354 1.0397 H 0 0 0 0 0 0 -0.8942 8.2357 -0.3483 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 25 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 30 1 0 0 0 8 31 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 12 33 1 0 0 0 12 34 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 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 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 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03849659 > 4_R_13_5_3_28 > 5_R_9_6_4_25 > 20.4211 > 6.66571e-05 > 1 > 3_S_21_2_4_29 > 4_R_13_5_3_28 > 5_R_9_6_4_25 > 3_S_21_2_4_29 > 4_R_13_5_3_28 > 5_R_9_6_4_25 > ZINC03849659-440 $$$$ ZINC03849659 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.7761 3.4487 -1.4948 C 0 0 0 0 0 0 -3.6380 3.1020 -0.8683 C 0 0 0 0 0 0 -2.4119 4.0346 -0.8005 C 0 0 2 0 0 0 -1.1781 3.3749 -0.1117 C 0 0 2 0 0 0 -1.1307 1.8560 -0.4334 C 0 0 2 0 0 0 -2.4903 1.1848 -0.1759 C 0 0 0 0 0 0 -3.5918 1.7918 -0.3798 N 0 0 0 0 0 0 -2.5191 -0.2591 0.2986 C 0 0 0 0 0 0 0.1056 1.1164 0.1186 C 0 0 0 0 0 0 0.9868 0.7114 -0.6396 O 0 0 0 0 0 0 0.1218 0.9753 1.4552 O 0 0 0 0 0 0 1.2432 0.3695 2.0724 C 0 0 0 0 0 0 -1.0037 3.7166 1.3863 C 0 0 0 0 0 0 -2.0828 3.5163 2.2805 C 0 0 0 0 0 0 -1.9570 3.8128 3.6498 C 0 0 0 0 0 0 -0.7413 4.3118 4.1496 C 0 0 0 0 0 0 0.3417 4.5123 3.2759 C 0 0 0 0 0 0 0.2208 4.2199 1.9031 C 0 0 0 0 0 0 1.6048 4.4767 0.8988 Cl 0 0 0 0 0 0 -0.6048 4.6023 5.4752 O 0 0 0 0 0 0 -2.7104 5.4639 -0.2932 C 0 0 0 0 0 0 -3.7609 5.7722 0.2721 O 0 0 0 0 0 0 -1.6927 6.3049 -0.5308 O 0 0 0 0 0 0 -1.7865 7.6436 -0.0780 C 0 0 0 0 0 0 -1.0066 1.7942 -1.5148 H 0 0 0 0 0 0 -5.6095 2.7640 -1.5623 H 0 0 0 0 0 0 -4.9016 4.4241 -1.9414 H 0 0 0 0 0 0 -0.3285 3.8050 -0.6373 H 0 0 0 0 0 0 -2.1414 4.1616 -1.8490 H 0 0 0 0 0 0 -2.2196 -0.3235 1.3446 H 0 0 0 0 0 0 -3.5264 -0.6687 0.2144 H 0 0 0 0 0 0 -1.8573 -0.8810 -0.3043 H 0 0 0 0 0 0 1.3796 -0.6522 1.7158 H 0 0 0 0 0 0 2.1520 0.9359 1.8641 H 0 0 0 0 0 0 1.1011 0.3392 3.1526 H 0 0 0 0 0 0 -3.0300 3.1432 1.9190 H 0 0 0 0 0 0 -2.8030 3.6545 4.3027 H 0 0 0 0 0 0 1.2763 4.8928 3.6607 H 0 0 0 0 0 0 -1.3928 4.4675 5.9790 H 0 0 0 0 0 0 -2.6399 8.1491 -0.5319 H 0 0 0 0 0 0 -1.8979 7.6781 1.0066 H 0 0 0 0 0 0 -0.8829 8.1909 -0.3453 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 30 1 0 0 0 8 31 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 12 33 1 0 0 0 12 34 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 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 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 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03849659 > 4_R_13_5_3_28 > 20.4211 > 7.83569e-05 > 1 > 3_S_21_2_4_29 > 4_R_13_5_3_28 > 5_R_9_6_4_25 > 3_S_21_2_4_29 > 4_R_13_5_3_28 > 5_R_9_6_4_25 > ZINC03849659-441 $$$$ ZINC03849705 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.6008 -0.8144 1.2641 C 0 0 0 0 0 0 2.3453 -0.2869 0.5967 C 0 0 0 0 0 0 1.3832 -1.0014 -0.0237 C 0 0 0 0 0 0 1.4210 -2.5433 -0.1646 C 0 0 1 0 0 0 2.4694 -2.8344 -0.2172 H 0 0 0 0 0 0 0.8252 -3.2925 1.0372 C 0 0 0 0 0 0 1.4477 -3.3757 2.0947 O 0 0 0 0 0 0 -0.4112 -3.7856 0.9360 N 0 0 0 0 0 0 -1.1198 -3.8893 -0.2005 C 0 0 0 0 0 0 -2.2844 -4.2722 -0.1129 O 0 0 0 0 0 0 -0.4912 -3.6328 -1.3907 N 0 0 0 0 0 0 0.8043 -3.2037 -1.4196 C 0 0 0 0 0 0 1.5185 -3.2799 -2.4260 O 0 0 0 0 0 0 -1.1843 -3.8879 -2.6887 C 0 0 0 0 0 0 -2.4533 -3.0264 -2.9024 C 0 0 0 0 0 0 -3.0225 -3.2383 -4.3140 C 0 0 0 0 0 0 -3.3131 -4.7264 -4.5747 C 0 0 0 0 0 0 -2.0611 -5.5928 -4.3520 C 0 0 0 0 0 0 -1.4768 -5.3850 -2.9444 C 0 0 0 0 0 0 0.2908 -0.3179 -0.5580 N 0 0 0 0 0 0 0.0683 -0.0214 -1.8572 C 0 0 0 0 0 0 1.0447 -0.2417 -2.8679 C 0 0 0 0 0 0 0.7693 0.0550 -4.2216 C 0 0 0 0 0 0 -0.4911 0.5864 -4.5315 C 0 0 0 0 0 0 -1.4338 0.8255 -3.5549 C 0 0 0 0 0 0 -1.1835 0.5410 -2.2032 C 0 0 0 0 0 0 -2.5569 1.3350 -4.1214 O 0 0 0 0 0 0 -2.2948 1.4012 -5.5001 C 0 0 0 0 0 0 -0.9908 0.9387 -5.7423 O 0 0 0 0 0 0 3.6785 -0.4017 2.2701 H 0 0 0 0 0 0 3.6245 -1.8981 1.3600 H 0 0 0 0 0 0 4.4812 -0.5015 0.7028 H 0 0 0 0 0 0 2.2508 0.7896 0.6375 H 0 0 0 0 0 0 -0.8475 -4.1221 1.7785 H 0 0 0 0 0 0 -0.5338 -3.5846 -3.5108 H 0 0 0 0 0 0 -3.2298 -3.2703 -2.1778 H 0 0 0 0 0 0 -2.2204 -1.9722 -2.7618 H 0 0 0 0 0 0 -2.3150 -2.8645 -5.0558 H 0 0 0 0 0 0 -3.9344 -2.6531 -4.4374 H 0 0 0 0 0 0 -3.6814 -4.8605 -5.5924 H 0 0 0 0 0 0 -4.1116 -5.0631 -3.9118 H 0 0 0 0 0 0 -1.3075 -5.3450 -5.1009 H 0 0 0 0 0 0 -2.3061 -6.6451 -4.5001 H 0 0 0 0 0 0 -0.5613 -5.9692 -2.8422 H 0 0 0 0 0 0 -2.1798 -5.7764 -2.2083 H 0 0 0 0 0 0 -0.0372 0.4410 0.0262 H 0 0 0 0 0 0 2.0116 -0.6550 -2.6194 H 0 0 0 0 0 0 1.5014 -0.1277 -4.9938 H 0 0 0 0 0 0 -1.9483 0.7249 -1.4635 H 0 0 0 0 0 0 -3.0091 0.7768 -6.0385 H 0 0 0 0 0 0 -2.3875 2.4325 -5.8428 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 33 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 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 14 1 0 0 0 12 13 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 35 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 18 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 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 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03849705 > 4_S_12_6_3_5 > 32.0405 > 0.000121549 > 1 > 4_S_12_6_3_5 > 4_S_12_6_3_5 > ZINC03849705-442 $$$$ ZINC03850476 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.8730 9.9265 -5.6123 C 0 0 0 0 0 0 -4.3840 9.1218 -4.4352 C 0 0 0 0 0 0 -3.5736 8.9381 -3.2982 C 0 0 0 0 0 0 -4.0487 8.1872 -2.2076 C 0 0 0 0 0 0 -5.3392 7.6115 -2.2435 C 0 0 0 0 0 0 -6.1563 7.7931 -3.3897 C 0 0 0 0 0 0 -5.6702 8.5479 -4.4779 C 0 0 0 0 0 0 -7.5464 7.1866 -3.4713 C 0 0 0 0 0 0 -5.7928 6.8555 -1.1194 N 0 0 0 0 0 0 -5.5437 5.5165 -1.0934 C 0 0 0 0 0 0 -5.0250 4.9365 -2.0525 O 0 0 0 0 0 0 -5.9075 4.6615 0.1394 C 0 0 1 0 0 0 -4.6304 4.2316 0.8458 C 0 0 0 0 0 0 -4.3582 3.0262 1.1436 N 0 0 0 0 0 0 -3.0911 2.7559 1.7980 C 0 0 0 0 0 0 -1.9213 2.7351 0.7910 C 0 0 1 0 0 0 -1.8377 3.6933 0.2741 H 0 0 0 0 0 0 -0.5725 2.3694 1.4048 C 0 0 0 0 0 0 0.2127 1.8041 0.2287 C 0 0 0 0 0 0 -0.8508 1.5407 -0.8417 C 0 0 0 0 0 0 -2.0910 1.7092 -0.1721 O 0 0 0 0 0 0 -6.7747 5.4913 1.0987 C 0 0 0 0 0 0 -7.3244 4.9569 2.0598 O 0 0 0 0 0 0 -6.9306 6.8023 0.9013 N 0 0 0 0 0 0 -6.4586 7.5138 -0.1304 C 0 0 0 0 0 0 -6.6585 8.7262 -0.1413 O 0 0 0 0 0 0 -3.4050 9.2668 -6.3432 H 0 0 0 0 0 0 -4.6890 10.4588 -6.1018 H 0 0 0 0 0 0 -3.1360 10.6636 -5.2923 H 0 0 0 0 0 0 -2.5847 9.3711 -3.2575 H 0 0 0 0 0 0 -3.4154 8.0567 -1.3430 H 0 0 0 0 0 0 -6.2862 8.6875 -5.3545 H 0 0 0 0 0 0 -8.1766 7.5664 -2.6671 H 0 0 0 0 0 0 -8.0312 7.4284 -4.4173 H 0 0 0 0 0 0 -7.4924 6.1006 -3.3929 H 0 0 0 0 0 0 -3.9469 5.0542 1.0786 H 0 0 0 0 0 0 -6.4649 3.7818 -0.1837 H 0 0 0 0 0 0 -3.1557 1.7879 2.2967 H 0 0 0 0 0 0 -2.8894 3.4819 2.5891 H 0 0 0 0 0 0 -0.7034 1.5932 2.1599 H 0 0 0 0 0 0 -0.0811 3.2201 1.8773 H 0 0 0 0 0 0 0.7314 0.8876 0.5117 H 0 0 0 0 0 0 0.9568 2.5121 -0.1375 H 0 0 0 0 0 0 -0.7760 2.2714 -1.6485 H 0 0 0 0 0 0 -0.7723 0.5442 -1.2773 H 0 0 0 0 0 0 -7.4687 7.3078 1.5876 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 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 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 37 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 14 2 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 1 0 0 0 16 21 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 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 M END > ZINC03850476 > 12_S_10_22_13_37 > 16_R_21_15_18_17 > 8.51156 > 6.66512e-05 > 1 > 12_S_10_22_13_37 > 16_R_21_15_18_17 > 12_S_10_22_13_37 > 16_R_21_15_18_17 > ZINC03850476-443 $$$$ ZINC03850476 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.6843 8.2796 -6.3072 C 0 0 0 0 0 0 -2.5431 7.9521 -5.1027 C 0 0 0 0 0 0 -2.0547 8.1796 -3.8019 C 0 0 0 0 0 0 -2.8553 7.8775 -2.6855 C 0 0 0 0 0 0 -4.1526 7.3429 -2.8598 C 0 0 0 0 0 0 -4.6475 7.1148 -4.1701 C 0 0 0 0 0 0 -3.8352 7.4200 -5.2823 C 0 0 0 0 0 0 -6.0404 6.5564 -4.4055 C 0 0 0 0 0 0 -4.9389 7.0356 -1.7081 N 0 0 0 0 0 0 -4.8421 5.7894 -1.1770 C 0 0 0 0 0 0 -4.0770 4.9266 -1.6270 O 0 0 0 0 0 0 -5.7141 5.3631 0.0283 C 0 0 1 0 0 0 -4.9485 4.5924 1.0935 C 0 0 0 0 0 0 -3.2743 2.8984 1.7755 C 0 0 0 0 0 0 -1.8605 2.7590 1.2009 C 0 0 1 0 0 0 -1.2972 3.6865 1.3250 H 0 0 0 0 0 0 -1.0533 1.5690 1.7121 C 0 0 0 0 0 0 -0.1419 1.2316 0.5383 C 0 0 0 0 0 0 -0.7176 2.0241 -0.6402 C 0 0 0 0 0 0 -1.9852 2.4863 -0.1861 O 0 0 0 0 0 0 -6.3556 6.6167 0.6492 C 0 0 0 0 0 0 -6.8828 6.5310 1.7561 O 0 0 0 0 0 0 -6.3457 7.7725 -0.0151 N 0 0 0 0 0 0 -5.7095 8.0235 -1.1699 C 0 0 0 0 0 0 -5.8314 9.1343 -1.6735 O 0 0 0 0 0 0 -1.1413 7.3933 -6.6363 H 0 0 0 0 0 0 -2.2978 8.6336 -7.1364 H 0 0 0 0 0 0 -0.9590 9.0593 -6.0727 H 0 0 0 0 0 0 -1.0661 8.5915 -3.6570 H 0 0 0 0 0 0 -2.4643 8.0663 -1.6970 H 0 0 0 0 0 0 -4.2044 7.2516 -6.2842 H 0 0 0 0 0 0 -6.7922 7.2013 -3.9499 H 0 0 0 0 0 0 -6.2656 6.4903 -5.4705 H 0 0 0 0 0 0 -6.1290 5.5556 -3.9840 H 0 0 0 0 0 0 -5.1648 4.8005 2.1394 H 0 0 0 0 0 0 -6.5251 4.7333 -0.3393 H 0 0 0 0 0 0 -3.7505 1.9204 1.8643 H 0 0 0 0 0 0 -3.2849 3.3849 2.7525 H 0 0 0 0 0 0 -1.7041 0.7175 1.9170 H 0 0 0 0 0 0 -0.4999 1.7947 2.6248 H 0 0 0 0 0 0 -0.1482 0.1592 0.3371 H 0 0 0 0 0 0 0.8919 1.5237 0.7294 H 0 0 0 0 0 0 -0.0827 2.8807 -0.8734 H 0 0 0 0 0 0 -0.8154 1.4212 -1.5440 H 0 0 0 0 0 0 -6.8516 8.5511 0.3840 H 0 0 0 0 0 0 -4.0846 3.6638 0.8192 N 0 3 0 0 0 0 -3.7783 3.5249 -0.1571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 30 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 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 36 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 46 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 20 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 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 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 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03850476 > 12_S_10_21_13_36 > 15_R_20_14_17_16 > 3.59889 > 6.98406e-05 > 1 > 12_S_10_21_13_36 > 15_R_20_14_17_16 > 12_S_10_21_13_36 > 15_R_20_14_17_16 > ZINC03850476-444 $$$$ ZINC03850595 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4473 2.9457 2.5791 C 0 0 0 0 0 0 2.3523 2.0957 1.6706 C 0 0 0 0 0 0 1.6895 0.8450 1.0714 C 0 0 0 0 0 0 0.9812 1.1302 -0.2639 C 0 0 0 0 0 0 -0.3445 1.9219 -0.1433 C 0 0 0 0 0 0 -0.2430 3.2666 0.6287 C 0 0 0 0 0 0 -0.0206 3.0898 2.1406 C 0 0 0 0 0 0 -1.0087 2.0905 -1.4712 N 0 0 0 0 0 0 -2.1602 1.3940 -1.7124 C 0 0 0 0 0 0 -2.4917 0.4053 -1.0500 O 0 0 0 0 0 0 -3.1066 1.8406 -2.8447 C 0 0 1 0 0 0 -4.0638 2.9000 -2.3147 C 0 0 0 0 0 0 -5.0925 2.6438 -1.6139 N 0 0 0 0 0 0 -5.8519 3.7501 -1.0526 C 0 0 0 0 0 0 -4.9879 4.7390 -0.2226 C 0 0 1 0 0 0 -4.4404 5.4061 -0.8903 H 0 0 0 0 0 0 -5.7836 5.5978 0.7615 C 0 0 0 0 0 0 -4.7564 5.8754 1.8377 C 0 0 0 0 0 0 -4.0210 4.5424 1.9049 C 0 0 0 0 0 0 -4.0084 4.0604 0.5663 O 0 0 0 0 0 0 -2.2372 2.4544 -3.9476 C 0 0 0 0 0 0 -2.6562 2.5204 -5.1016 O 0 0 0 0 0 0 -1.0458 2.9705 -3.6316 N 0 0 0 0 0 0 -0.4462 2.8894 -2.4322 C 0 0 0 0 0 0 0.6001 3.5137 -2.2769 O 0 0 0 0 0 0 1.4601 2.5289 3.5871 H 0 0 0 0 0 0 1.8932 3.9371 2.6695 H 0 0 0 0 0 0 3.2234 1.7929 2.2532 H 0 0 0 0 0 0 2.7498 2.7169 0.8665 H 0 0 0 0 0 0 1.0133 0.3746 1.7864 H 0 0 0 0 0 0 2.4719 0.1102 0.8776 H 0 0 0 0 0 0 0.7631 0.1726 -0.7392 H 0 0 0 0 0 0 1.6829 1.6333 -0.9293 H 0 0 0 0 0 0 -0.9768 1.3049 0.4966 H 0 0 0 0 0 0 0.5278 3.9188 0.2173 H 0 0 0 0 0 0 -1.1858 3.8012 0.5019 H 0 0 0 0 0 0 -0.5983 2.2384 2.5025 H 0 0 0 0 0 0 -0.4388 3.9527 2.6601 H 0 0 0 0 0 0 -3.7801 3.9289 -2.5572 H 0 0 0 0 0 0 -3.6657 0.9890 -3.2331 H 0 0 0 0 0 0 -6.3976 4.2827 -1.8336 H 0 0 0 0 0 0 -6.6150 3.3213 -0.4019 H 0 0 0 0 0 0 -6.1862 6.5031 0.3067 H 0 0 0 0 0 0 -6.6138 5.0321 1.1868 H 0 0 0 0 0 0 -4.0748 6.6647 1.5177 H 0 0 0 0 0 0 -5.1973 6.1663 2.7915 H 0 0 0 0 0 0 -3.0120 4.6359 2.3074 H 0 0 0 0 0 0 -4.5700 3.8332 2.5260 H 0 0 0 0 0 0 -0.5478 3.4677 -4.3530 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 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 5 8 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 37 1 0 0 0 7 38 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 21 1 0 0 0 11 40 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 13 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 1 0 0 0 15 20 1 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 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 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 M END > ZINC03850595 > 11_S_9_21_12_40 > 15_R_20_14_17_16 > 14.3548 > 0.000139452 > 1 > 11_S_9_21_12_40 > 15_R_20_14_17_16 > 11_S_9_21_12_40 > 15_R_20_14_17_16 > ZINC03850595-445 $$$$ ZINC03850595 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.8594 3.0052 3.9715 C 0 0 0 0 0 0 2.1362 1.5719 3.4869 C 0 0 0 0 0 0 0.8919 0.7617 3.0901 C 0 0 0 0 0 0 0.5007 0.9592 1.6157 C 0 0 0 0 0 0 -0.1469 2.3292 1.2887 C 0 0 0 0 0 0 0.6847 3.5690 1.7209 C 0 0 0 0 0 0 0.7388 3.7696 3.2455 C 0 0 0 0 0 0 -0.5755 2.4065 -0.1448 N 0 0 0 0 0 0 -1.9120 2.4476 -0.4229 C 0 0 0 0 0 0 -2.7858 2.4959 0.4523 O 0 0 0 0 0 0 -2.4403 2.3928 -1.8780 C 0 0 1 0 0 0 -3.5802 3.3629 -2.1577 C 0 0 0 0 0 0 -5.6997 4.4768 -1.5231 C 0 0 0 0 0 0 -5.9936 5.1276 -0.1671 C 0 0 1 0 0 0 -5.2623 5.9077 0.0561 H 0 0 0 0 0 0 -7.4137 5.6559 0.0182 C 0 0 0 0 0 0 -7.6538 5.5066 1.5157 C 0 0 0 0 0 0 -6.4953 4.6339 2.0095 C 0 0 0 0 0 0 -5.8963 4.1179 0.8257 O 0 0 0 0 0 0 -1.2768 2.6674 -2.8421 C 0 0 0 0 0 0 -1.5212 2.9260 -4.0184 O 0 0 0 0 0 0 -0.0223 2.6095 -2.4029 N 0 0 0 0 0 0 0.3748 2.4473 -1.1325 C 0 0 0 0 0 0 1.5801 2.3809 -0.9243 O 0 0 0 0 0 0 1.6205 2.9822 5.0358 H 0 0 0 0 0 0 2.7883 3.5728 3.8975 H 0 0 0 0 0 0 2.6649 1.0458 4.2833 H 0 0 0 0 0 0 2.8375 1.5970 2.6514 H 0 0 0 0 0 0 0.0556 0.9696 3.7587 H 0 0 0 0 0 0 1.1245 -0.2950 3.2301 H 0 0 0 0 0 0 -0.2056 0.1712 1.3507 H 0 0 0 0 0 0 1.3827 0.7765 1.0016 H 0 0 0 0 0 0 -1.0194 2.3578 1.9410 H 0 0 0 0 0 0 1.6996 3.5409 1.3218 H 0 0 0 0 0 0 0.2223 4.4603 1.2953 H 0 0 0 0 0 0 -0.2241 3.5178 3.6914 H 0 0 0 0 0 0 0.8763 4.8311 3.4567 H 0 0 0 0 0 0 -3.5809 3.9039 -3.1019 H 0 0 0 0 0 0 -2.7919 1.3798 -2.0776 H 0 0 0 0 0 0 -5.4643 5.2084 -2.2982 H 0 0 0 0 0 0 -6.5495 3.8764 -1.8528 H 0 0 0 0 0 0 -7.5293 6.6843 -0.3270 H 0 0 0 0 0 0 -8.1321 5.0386 -0.5235 H 0 0 0 0 0 0 -7.6547 6.4709 2.0262 H 0 0 0 0 0 0 -8.6176 5.0325 1.7083 H 0 0 0 0 0 0 -5.7646 5.2371 2.5511 H 0 0 0 0 0 0 -6.8260 3.8314 2.6702 H 0 0 0 0 0 0 0.7194 2.7064 -3.0825 H 0 0 0 0 0 0 -4.5800 3.5422 -1.3505 N 0 3 0 0 0 0 -4.5491 3.1359 -0.4023 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 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 36 1 0 0 0 7 37 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 39 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 19 1 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 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 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 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03850595 > 11_S_9_20_12_39 > 14_R_19_13_16_15 > 11.6129 > 8.31303e-05 > 1 > 11_S_9_20_12_39 > 14_R_19_13_16_15 > 11_S_9_20_12_39 > 14_R_19_13_16_15 > ZINC03850595-446 $$$$ ZINC03850909 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.6543 -0.9873 -6.0718 C 0 0 0 0 0 0 9.0951 -0.6849 -4.6971 C 0 0 0 0 0 0 8.2138 0.3983 -4.5142 C 0 0 0 0 0 0 7.6926 0.6754 -3.2373 C 0 0 0 0 0 0 8.0469 -0.1288 -2.1302 C 0 0 0 0 0 0 8.9325 -1.2228 -2.3130 C 0 0 0 0 0 0 9.4495 -1.4919 -3.5977 C 0 0 0 0 0 0 9.3340 -2.1151 -1.1514 C 0 0 0 0 0 0 7.5013 0.1795 -0.8465 N 0 0 0 0 0 0 6.3174 -0.3920 -0.4897 C 0 0 0 0 0 0 5.7658 -1.2385 -1.2002 O 0 0 0 0 0 0 5.6153 -0.0120 0.8311 C 0 0 2 0 0 0 4.3705 0.8047 0.5199 C 0 0 0 0 0 0 3.1966 0.4708 0.8785 N 0 0 0 0 0 0 2.1063 1.3432 0.4975 C 0 0 0 0 0 0 1.6798 1.1397 -0.9613 C 0 0 0 0 0 0 0.2218 1.6117 -1.0170 C 0 0 0 0 0 0 -0.3070 1.5518 0.4253 C 0 0 0 0 0 0 0.8391 0.9975 1.2780 C 0 0 0 0 0 0 6.5730 0.8196 1.6977 C 0 0 0 0 0 0 6.2881 1.0757 2.8659 O 0 0 0 0 0 0 7.7166 1.2793 1.1848 N 0 0 0 0 0 0 8.1977 1.0276 -0.0397 C 0 0 0 0 0 0 9.2519 1.5639 -0.3726 O 0 0 0 0 0 0 9.0239 -1.7162 -6.5815 H 0 0 0 0 0 0 9.7004 -0.0854 -6.6827 H 0 0 0 0 0 0 10.6628 -1.3953 -5.9994 H 0 0 0 0 0 0 7.9330 1.0205 -5.3515 H 0 0 0 0 0 0 7.0190 1.5102 -3.1139 H 0 0 0 0 0 0 10.1222 -2.3246 -3.7441 H 0 0 0 0 0 0 8.4549 -2.5888 -0.7142 H 0 0 0 0 0 0 10.0127 -2.9054 -1.4727 H 0 0 0 0 0 0 9.8402 -1.5337 -0.3807 H 0 0 0 0 0 0 4.5634 1.7181 -0.0519 H 0 0 0 0 0 0 5.3382 -0.9199 1.3676 H 0 0 0 0 0 0 2.3469 2.3961 0.6703 H 0 0 0 0 0 0 1.7229 0.0796 -1.2187 H 0 0 0 0 0 0 2.3156 1.6745 -1.6676 H 0 0 0 0 0 0 -0.3672 0.9889 -1.6914 H 0 0 0 0 0 0 0.1676 2.6354 -1.3897 H 0 0 0 0 0 0 -0.5723 2.5546 0.7630 H 0 0 0 0 0 0 -1.2014 0.9333 0.5095 H 0 0 0 0 0 0 0.8455 1.4058 2.2892 H 0 0 0 0 0 0 0.7347 -0.0858 1.3628 H 0 0 0 0 0 0 8.2840 1.8630 1.7795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 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 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 35 1 0 0 0 12 13 1 0 0 0 13 34 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 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 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 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 M END > ZINC03850909 > 12_R_10_20_13_35 > 5.62379 > 8.79846e-05 > 1 > 12_R_10_20_13_35 > 12_R_10_20_13_35 > ZINC03850909-447 $$$$ ZINC03850909 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.3446 -2.4488 -7.0005 C 0 0 0 0 0 0 7.3151 -1.8892 -5.5927 C 0 0 0 0 0 0 6.9805 -0.5391 -5.3745 C 0 0 0 0 0 0 6.9573 -0.0211 -4.0669 C 0 0 0 0 0 0 7.2670 -0.8501 -2.9641 C 0 0 0 0 0 0 7.6072 -2.2104 -3.1822 C 0 0 0 0 0 0 7.6256 -2.7194 -4.4977 C 0 0 0 0 0 0 7.9647 -3.1332 -2.0297 C 0 0 0 0 0 0 7.2228 -0.3008 -1.6470 N 0 0 0 0 0 0 6.0519 -0.3654 -0.9627 C 0 0 0 0 0 0 5.0128 -0.8344 -1.4496 O 0 0 0 0 0 0 5.9504 0.1390 0.4973 C 0 0 2 0 0 0 4.6878 0.9394 0.7858 C 0 0 0 0 0 0 2.2691 1.3714 0.5395 C 0 0 0 0 0 0 1.6931 2.0516 -0.7034 C 0 0 0 0 0 0 0.2054 2.2463 -0.3877 C 0 0 0 0 0 0 -0.1430 1.2316 0.7138 C 0 0 0 0 0 0 1.1421 0.4478 1.0027 C 0 0 0 0 0 0 7.1946 0.9853 0.8203 C 0 0 0 0 0 0 7.1941 1.6847 1.8307 O 0 0 0 0 0 0 8.2593 0.9406 0.0188 N 0 0 0 0 0 0 8.3429 0.3081 -1.1623 C 0 0 0 0 0 0 9.4124 0.3270 -1.7603 O 0 0 0 0 0 0 6.3891 -2.9147 -7.2423 H 0 0 0 0 0 0 7.5384 -1.6635 -7.7318 H 0 0 0 0 0 0 8.1284 -3.2002 -7.1031 H 0 0 0 0 0 0 6.7463 0.1046 -6.2105 H 0 0 0 0 0 0 6.7060 1.0190 -3.9229 H 0 0 0 0 0 0 7.8861 -3.7536 -4.6741 H 0 0 0 0 0 0 7.1184 -3.2493 -1.3534 H 0 0 0 0 0 0 8.2428 -4.1248 -2.3883 H 0 0 0 0 0 0 8.8130 -2.7359 -1.4719 H 0 0 0 0 0 0 4.7507 1.7702 1.4861 H 0 0 0 0 0 0 5.9697 -0.7257 1.1617 H 0 0 0 0 0 0 2.4532 2.1252 1.3086 H 0 0 0 0 0 0 1.7882 1.4030 -1.5764 H 0 0 0 0 0 0 2.1889 2.9945 -0.9396 H 0 0 0 0 0 0 -0.4117 2.1073 -1.2773 H 0 0 0 0 0 0 0.0199 3.2603 -0.0286 H 0 0 0 0 0 0 -0.4756 1.7596 1.6095 H 0 0 0 0 0 0 -0.9576 0.5693 0.4152 H 0 0 0 0 0 0 1.2259 0.1700 2.0546 H 0 0 0 0 0 0 1.1344 -0.4742 0.4185 H 0 0 0 0 0 0 9.0900 1.4377 0.3090 H 0 0 0 0 0 0 3.5286 0.6554 0.2726 N 0 3 0 0 0 0 3.4965 -0.0860 -0.4397 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 7 2 0 0 0 2 3 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 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 19 1 0 0 0 12 34 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 45 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 45 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 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 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03850909 > 12_R_10_19_13_34 > 16.1732 > 0.00010356 > 1 > 12_R_10_19_13_34 > 12_R_10_19_13_34 > ZINC03850909-448 $$$$ ZINC03853207 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.1188 -4.8907 -2.3640 C 0 0 0 0 0 0 -0.6279 -4.1866 -1.3825 O 0 0 0 0 0 0 -0.3033 -2.8696 -1.1398 C 0 0 0 0 0 0 0.7001 -2.1557 -1.8358 C 0 0 0 0 0 0 0.9607 -0.8109 -1.5178 C 0 0 0 0 0 0 0.2395 -0.1591 -0.4954 C 0 0 0 0 0 0 -0.7772 -0.8543 0.1977 C 0 0 0 0 0 0 -1.0335 -2.2088 -0.1329 C 0 0 0 0 0 0 -1.4657 -0.1602 1.1726 O 0 0 0 0 0 0 -2.4876 -0.8382 1.8886 C 0 0 0 0 0 0 0.4868 1.2587 -0.1768 C 0 0 0 0 0 0 1.6349 1.8845 0.1946 C 0 0 0 0 0 0 2.9006 1.1863 0.4582 C 0 0 0 0 0 0 3.0877 -0.0255 0.3779 O 0 0 0 0 0 0 3.9337 1.9463 0.8197 N 0 0 0 0 0 0 3.9498 3.2697 0.9923 C 0 0 0 0 0 0 5.0125 3.7849 1.3307 O 0 0 0 0 0 0 2.7894 3.9604 0.7834 N 0 0 0 0 0 0 1.6243 3.3474 0.3937 C 0 0 0 0 0 0 0.5912 3.9996 0.2025 O 0 0 0 0 0 0 2.7864 5.4467 0.9846 C 0 0 0 0 0 0 3.6919 6.2112 -0.0141 C 0 0 0 0 0 0 3.5418 7.7312 0.1638 C 0 0 0 0 0 0 3.8240 8.1537 1.6157 C 0 0 0 0 0 0 2.9192 7.4006 2.6057 C 0 0 0 0 0 0 3.0648 5.8780 2.4470 C 0 0 0 0 0 0 -0.2423 -5.9174 -2.4227 H 0 0 0 0 0 0 0.0005 -4.4430 -3.3516 H 0 0 0 0 0 0 1.1786 -4.9284 -2.1078 H 0 0 0 0 0 0 1.2852 -2.6150 -2.6174 H 0 0 0 0 0 0 1.7294 -0.2814 -2.0605 H 0 0 0 0 0 0 -1.7957 -2.7765 0.3769 H 0 0 0 0 0 0 -3.2854 -1.1730 1.2242 H 0 0 0 0 0 0 -2.0900 -1.6928 2.4377 H 0 0 0 0 0 0 -2.9294 -0.1569 2.6156 H 0 0 0 0 0 0 -0.3971 1.8649 -0.3182 H 0 0 0 0 0 0 4.8017 1.4661 0.9940 H 0 0 0 0 0 0 1.7947 5.8547 0.7886 H 0 0 0 0 0 0 4.7420 5.9516 0.1197 H 0 0 0 0 0 0 3.4339 5.9396 -1.0384 H 0 0 0 0 0 0 2.5329 8.0369 -0.1170 H 0 0 0 0 0 0 4.2197 8.2525 -0.5130 H 0 0 0 0 0 0 3.6789 9.2292 1.7243 H 0 0 0 0 0 0 4.8703 7.9588 1.8561 H 0 0 0 0 0 0 1.8796 7.6899 2.4449 H 0 0 0 0 0 0 3.1639 7.6918 3.6278 H 0 0 0 0 0 0 2.3732 5.3757 3.1245 H 0 0 0 0 0 0 4.0684 5.5945 2.7635 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 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 19 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 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 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 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 M END > ZINC03853207 > 0.557385 > 9.10497e-05 > 1 > ZINC03853207-449 $$$$ ZINC03853208 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7961 -0.2548 2.1905 C 0 0 0 0 0 0 -0.1524 0.7968 2.2959 O 0 0 0 0 0 0 -1.4860 0.4875 2.1381 C 0 0 0 0 0 0 -1.9799 -0.8209 1.9255 C 0 0 0 0 0 0 -3.3609 -1.0396 1.7759 C 0 0 0 0 0 0 -4.2706 0.0380 1.8204 C 0 0 0 0 0 0 -3.7937 1.3486 2.0483 C 0 0 0 0 0 0 -2.3998 1.5573 2.2011 C 0 0 0 0 0 0 -4.7306 2.3613 2.1055 O 0 0 0 0 0 0 -4.2752 3.6901 2.3140 C 0 0 0 0 0 0 -5.7220 -0.1869 1.6922 C 0 0 0 0 0 0 -6.4366 -0.7968 0.7100 C 0 0 0 0 0 0 -7.8821 -0.9437 0.8951 C 0 0 0 0 0 0 -8.5070 -0.5533 1.8810 O 0 0 0 0 0 0 -8.5519 -1.5619 -0.0756 N 0 0 0 0 0 0 -8.0561 -2.0662 -1.2074 C 0 0 0 0 0 0 -8.8420 -2.6182 -1.9734 O 0 0 0 0 0 0 -6.7153 -1.9342 -1.4389 N 0 0 0 0 0 0 -5.8705 -1.2930 -0.5647 C 0 0 0 0 0 0 -4.6788 -1.1384 -0.8448 O 0 0 0 0 0 0 -6.1457 -2.4973 -2.7079 C 0 0 0 0 0 0 -6.6668 -1.7952 -3.9873 C 0 0 0 0 0 0 -5.9478 -2.3301 -5.2369 C 0 0 0 0 0 0 -6.0747 -3.8594 -5.3426 C 0 0 0 0 0 0 -5.5488 -4.5555 -4.0758 C 0 0 0 0 0 0 -6.2661 -4.0389 -2.8175 C 0 0 0 0 0 0 0.6468 -1.0053 2.9679 H 0 0 0 0 0 0 1.7995 0.1522 2.3143 H 0 0 0 0 0 0 0.7534 -0.7339 1.2114 H 0 0 0 0 0 0 -1.3221 -1.6744 1.8721 H 0 0 0 0 0 0 -3.7197 -2.0450 1.6145 H 0 0 0 0 0 0 -1.9949 2.5425 2.3697 H 0 0 0 0 0 0 -3.7623 3.7904 3.2714 H 0 0 0 0 0 0 -3.6119 4.0149 1.5112 H 0 0 0 0 0 0 -5.1308 4.3651 2.3270 H 0 0 0 0 0 0 -6.2620 0.1560 2.5642 H 0 0 0 0 0 0 -9.5443 -1.6685 0.0601 H 0 0 0 0 0 0 -5.0691 -2.3323 -2.7491 H 0 0 0 0 0 0 -7.7388 -1.9447 -4.1160 H 0 0 0 0 0 0 -6.5110 -0.7182 -3.9135 H 0 0 0 0 0 0 -4.8936 -2.0514 -5.2021 H 0 0 0 0 0 0 -6.3597 -1.8604 -6.1309 H 0 0 0 0 0 0 -5.5295 -4.2175 -6.2167 H 0 0 0 0 0 0 -7.1201 -4.1291 -5.5005 H 0 0 0 0 0 0 -4.4750 -4.3860 -3.9837 H 0 0 0 0 0 0 -5.6826 -5.6344 -4.1624 H 0 0 0 0 0 0 -5.8352 -4.5129 -1.9348 H 0 0 0 0 0 0 -7.3073 -4.3578 -2.8625 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 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 19 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 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 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 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 M END > ZINC03853208 > 0.859194 > 0.000110465 > 1 > ZINC03853208-450 $$$$ ZINC03856319 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.2496 3.5615 1.4537 C 0 0 0 0 0 0 6.7559 3.8520 0.0327 C 0 0 0 0 0 0 5.3364 4.3855 0.0250 C 0 0 0 0 0 0 5.1121 5.7830 0.0463 C 0 0 0 0 0 0 3.7963 6.2916 0.0499 C 0 0 0 0 0 0 2.7645 5.3349 0.0253 C 0 0 0 0 0 0 2.9148 3.9582 -0.0109 C 0 0 0 0 0 0 4.2471 3.4804 -0.0024 C 0 0 0 0 0 0 1.5948 3.3241 -0.0433 C 0 0 0 0 0 0 1.2888 1.9947 -0.0135 C 0 0 0 0 0 0 -0.0489 1.3622 0.0411 C 0 0 0 0 0 0 -1.1409 1.8893 0.2064 O 0 0 0 0 0 0 0.0196 0.0317 -0.0425 N 0 0 0 0 0 0 1.2229 -0.4978 -0.0744 C 0 0 0 0 0 0 1.4369 -1.7044 -0.1297 O 0 0 0 0 0 0 2.4823 0.6785 -0.0119 S 0 0 0 0 0 0 0.6639 4.4597 -0.1355 C 0 0 0 0 0 0 -0.5308 4.4411 -0.4189 O 0 0 0 0 0 0 1.3794 5.6061 0.0175 N 0 0 0 0 0 0 0.8581 6.9935 0.0515 C 0 0 0 0 0 0 1.9421 7.9335 0.6329 C 0 0 0 0 0 0 3.3378 7.7459 0.0144 C 0 0 1 0 0 0 3.2835 8.0216 -1.0391 H 0 0 0 0 0 0 4.3544 8.6897 0.6781 C 0 0 0 0 0 0 0.4808 7.4345 -1.3801 C 0 0 0 0 0 0 -0.3844 7.1261 0.9667 C 0 0 0 0 0 0 7.2370 4.4640 2.0656 H 0 0 0 0 0 0 6.6218 2.8171 1.9443 H 0 0 0 0 0 0 8.2710 3.1807 1.4418 H 0 0 0 0 0 0 6.8036 2.9448 -0.5712 H 0 0 0 0 0 0 7.4169 4.5730 -0.4503 H 0 0 0 0 0 0 5.9543 6.4589 0.0550 H 0 0 0 0 0 0 4.4662 2.4263 -0.0205 H 0 0 0 0 0 0 -0.8102 -0.5348 -0.0311 H 0 0 0 0 0 0 2.0261 7.7496 1.7057 H 0 0 0 0 0 0 1.6289 8.9739 0.5345 H 0 0 0 0 0 0 5.3164 8.6661 0.1665 H 0 0 0 0 0 0 4.0058 9.7224 0.6533 H 0 0 0 0 0 0 4.5220 8.4204 1.7215 H 0 0 0 0 0 0 -0.3417 6.8368 -1.7758 H 0 0 0 0 0 0 0.1619 8.4768 -1.4059 H 0 0 0 0 0 0 1.3155 7.3262 -2.0726 H 0 0 0 0 0 0 -0.1955 6.7179 1.9603 H 0 0 0 0 0 0 -0.6722 8.1703 1.0925 H 0 0 0 0 0 0 -1.2589 6.6147 0.5640 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 16 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 34 1 0 0 0 14 15 2 0 0 0 14 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 25 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03856319 > 22_R_5_21_24_23 > 18.2819 > 6.66833e-05 > 1 > 22_R_5_21_24_23 > 22_R_5_21_24_23 > ZINC03856319-451 $$$$ ZINC03856320 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 8.1836 0.2184 0.9354 C 0 0 0 0 0 0 7.6347 -0.1482 -0.4474 C 0 0 0 0 0 0 6.4622 -1.1056 -0.3559 C 0 0 0 0 0 0 6.6927 -2.4999 -0.3827 C 0 0 0 0 0 0 5.6117 -3.3972 -0.2711 C 0 0 0 0 0 0 4.3342 -2.8166 -0.1479 C 0 0 0 0 0 0 4.0326 -1.4606 -0.1290 C 0 0 0 0 0 0 5.1495 -0.5932 -0.2161 C 0 0 0 0 0 0 2.5797 -1.2915 0.0491 C 0 0 0 0 0 0 1.7480 -0.2062 0.0464 C 0 0 0 0 0 0 2.1076 1.1941 -0.2446 C 0 0 0 0 0 0 3.1811 1.6371 -0.6287 O 0 0 0 0 0 0 1.0767 2.0296 -0.0994 N 0 0 0 0 0 0 -0.0840 1.4912 0.2027 C 0 0 0 0 0 0 -1.1163 2.1378 0.3487 O 0 0 0 0 0 0 -0.0113 -0.2229 0.3586 S 0 0 0 0 0 0 2.0971 -2.6632 0.2492 C 0 0 0 0 0 0 0.9666 -3.0137 0.5896 O 0 0 0 0 0 0 3.1248 -3.5219 0.0257 N 0 0 0 0 0 0 3.0759 -5.0040 0.0413 C 0 0 0 0 0 0 4.3388 -5.5657 -0.6540 C 0 0 0 0 0 0 5.6527 -4.9194 -0.1873 C 0 0 1 0 0 0 5.7970 -5.1617 0.8659 H 0 0 0 0 0 0 6.8468 -5.5098 -0.9557 C 0 0 0 0 0 0 1.8581 -5.5595 -0.7386 C 0 0 0 0 0 0 3.0055 -5.4964 1.5036 C 0 0 0 0 0 0 7.4190 0.6999 1.5458 H 0 0 0 0 0 0 8.5281 -0.6678 1.4691 H 0 0 0 0 0 0 9.0250 0.9063 0.8512 H 0 0 0 0 0 0 8.4220 -0.5973 -1.0542 H 0 0 0 0 0 0 7.3218 0.7541 -0.9750 H 0 0 0 0 0 0 7.7031 -2.8723 -0.4627 H 0 0 0 0 0 0 5.0537 0.4740 -0.1467 H 0 0 0 0 0 0 1.1732 3.0172 -0.2559 H 0 0 0 0 0 0 4.2503 -5.4000 -1.7294 H 0 0 0 0 0 0 4.3901 -6.6476 -0.5239 H 0 0 0 0 0 0 7.7965 -5.1628 -0.5489 H 0 0 0 0 0 0 6.8537 -6.5983 -0.8953 H 0 0 0 0 0 0 6.8133 -5.2354 -2.0107 H 0 0 0 0 0 0 1.9191 -6.6432 -0.8445 H 0 0 0 0 0 0 0.9106 -5.3559 -0.2398 H 0 0 0 0 0 0 1.7989 -5.1372 -1.7424 H 0 0 0 0 0 0 3.8274 -5.1063 2.1042 H 0 0 0 0 0 0 2.0795 -5.1789 1.9852 H 0 0 0 0 0 0 3.0414 -6.5846 1.5608 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 16 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 34 1 0 0 0 14 15 2 0 0 0 14 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 25 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03856320 > 22_R_5_21_24_23 > 18.0253 > 6.48693e-05 > 1 > 22_R_5_21_24_23 > 22_R_5_21_24_23 > ZINC03856320-452 $$$$ ZINC03856321 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.2875 7.7558 -1.4559 C 0 0 0 0 0 0 0.9898 7.2821 -0.0296 C 0 0 0 0 0 0 0.3690 5.8985 -0.0111 C 0 0 0 0 0 0 -1.0398 5.7618 -0.0095 C 0 0 0 0 0 0 -1.6295 4.4802 -0.0029 C 0 0 0 0 0 0 -0.7386 3.3909 0.0081 C 0 0 0 0 0 0 0.6451 3.4550 0.0220 C 0 0 0 0 0 0 1.2048 4.7550 0.0036 C 0 0 0 0 0 0 1.1963 2.0982 0.0463 C 0 0 0 0 0 0 2.5034 1.7098 -0.0043 C 0 0 0 0 0 0 3.0503 0.3353 -0.0669 C 0 0 0 0 0 0 2.4536 -0.7218 -0.2219 O 0 0 0 0 0 0 4.3837 0.3208 -0.0046 N 0 0 0 0 0 0 4.9875 1.4887 0.0168 C 0 0 0 0 0 0 6.2059 1.6272 0.0525 O 0 0 0 0 0 0 3.8912 2.8190 -0.0289 S 0 0 0 0 0 0 0.0065 1.2399 0.1582 C 0 0 0 0 0 0 -0.0448 0.0465 0.4432 O 0 0 0 0 0 0 -1.0954 2.0254 0.0225 N 0 0 0 0 0 0 -2.5130 1.5914 0.0116 C 0 0 0 0 0 0 -3.3929 2.7316 -0.5564 C 0 0 0 0 0 0 -3.1087 4.1133 0.0567 C 0 0 2 0 0 0 -3.3703 4.0770 1.1146 H 0 0 0 0 0 0 -3.9979 5.1863 -0.5935 C 0 0 0 0 0 0 -2.7375 0.3590 -0.8993 C 0 0 0 0 0 0 -2.9535 1.2433 1.4507 C 0 0 0 0 0 0 0.3763 7.7991 -2.0532 H 0 0 0 0 0 0 1.7313 8.7515 -1.4518 H 0 0 0 0 0 0 1.9834 7.0825 -1.9573 H 0 0 0 0 0 0 0.3192 7.9870 0.4638 H 0 0 0 0 0 0 1.9078 7.2735 0.5595 H 0 0 0 0 0 0 -1.6620 6.6444 -0.0088 H 0 0 0 0 0 0 2.2707 4.9080 0.0044 H 0 0 0 0 0 0 4.8971 -0.5426 -0.0238 H 0 0 0 0 0 0 -3.2215 2.8032 -1.6321 H 0 0 0 0 0 0 -4.4490 2.4839 -0.4408 H 0 0 0 0 0 0 -3.7355 5.3361 -1.6413 H 0 0 0 0 0 0 -5.0498 4.9028 -0.5515 H 0 0 0 0 0 0 -3.9062 6.1452 -0.0839 H 0 0 0 0 0 0 -2.2751 -0.5454 -0.5034 H 0 0 0 0 0 0 -3.7995 0.1368 -1.0078 H 0 0 0 0 0 0 -2.3344 0.5215 -1.8996 H 0 0 0 0 0 0 -2.7822 2.0701 2.1401 H 0 0 0 0 0 0 -4.0131 0.9900 1.4938 H 0 0 0 0 0 0 -2.4019 0.3854 1.8381 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 16 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 34 1 0 0 0 14 15 2 0 0 0 14 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 25 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03856321 > 22_S_5_21_24_23 > 18.2819 > 8.83121e-05 > 1 > 22_S_5_21_24_23 > 22_S_5_21_24_23 > ZINC03856321-453 $$$$ ZINC03856322 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.9655 1.2886 1.8645 C 0 0 0 0 0 0 6.6971 1.6228 0.3934 C 0 0 0 0 0 0 5.7948 2.8322 0.2427 C 0 0 0 0 0 0 6.3633 4.1227 0.1454 C 0 0 0 0 0 0 5.5316 5.2547 0.0323 C 0 0 0 0 0 0 4.1451 5.0060 0.0125 C 0 0 0 0 0 0 3.5186 3.7683 0.0887 C 0 0 0 0 0 0 4.3894 2.6594 0.2291 C 0 0 0 0 0 0 2.0584 3.9641 0.0670 C 0 0 0 0 0 0 0.9916 3.1099 0.0251 C 0 0 0 0 0 0 1.0277 1.6414 -0.1055 C 0 0 0 0 0 0 1.9976 0.9208 -0.2962 O 0 0 0 0 0 0 -0.1871 1.0910 -0.0489 N 0 0 0 0 0 0 -1.2072 1.9153 0.0412 C 0 0 0 0 0 0 -2.3768 1.5479 0.0843 O 0 0 0 0 0 0 -0.7338 3.5714 0.0775 S 0 0 0 0 0 0 1.9081 5.4241 0.0923 C 0 0 0 0 0 0 0.8660 6.0640 0.2385 O 0 0 0 0 0 0 3.1351 5.9892 -0.0437 N 0 0 0 0 0 0 3.4515 7.4345 -0.1461 C 0 0 0 0 0 0 4.8891 7.6069 -0.6914 C 0 0 0 0 0 0 5.9359 6.7250 0.0072 C 0 0 2 0 0 0 6.0057 7.0385 1.0492 H 0 0 0 0 0 0 7.3234 6.9334 -0.6223 C 0 0 0 0 0 0 2.5129 8.1726 -1.1331 C 0 0 0 0 0 0 3.3264 8.0838 1.2498 C 0 0 0 0 0 0 7.4499 2.1216 2.3747 H 0 0 0 0 0 0 6.0371 1.0680 2.3921 H 0 0 0 0 0 0 7.6152 0.4180 1.9544 H 0 0 0 0 0 0 6.2384 0.7676 -0.1051 H 0 0 0 0 0 0 7.6389 1.8073 -0.1250 H 0 0 0 0 0 0 7.4363 4.2375 0.1849 H 0 0 0 0 0 0 4.0257 1.6581 0.3633 H 0 0 0 0 0 0 -0.3186 0.0973 -0.1156 H 0 0 0 0 0 0 4.8946 7.3521 -1.7529 H 0 0 0 0 0 0 5.1892 8.6543 -0.6364 H 0 0 0 0 0 0 7.5910 7.9901 -0.6430 H 0 0 0 0 0 0 8.1012 6.4195 -0.0577 H 0 0 0 0 0 0 7.3526 6.5628 -1.6476 H 0 0 0 0 0 0 1.4908 8.2512 -0.7628 H 0 0 0 0 0 0 2.8516 9.1940 -1.3097 H 0 0 0 0 0 0 2.4746 7.6706 -2.1006 H 0 0 0 0 0 0 3.9471 7.5790 1.9904 H 0 0 0 0 0 0 3.6222 9.1331 1.2301 H 0 0 0 0 0 0 2.2991 8.0455 1.6148 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 16 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 34 1 0 0 0 14 15 2 0 0 0 14 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 25 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03856322 > 22_S_5_21_24_23 > 18.0253 > 6.1294e-05 > 1 > 22_S_5_21_24_23 > 22_S_5_21_24_23 > ZINC03856322-454 $$$$ ZINC03857650 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.2439 4.3711 -2.2225 C 0 0 0 0 0 0 6.4525 3.6338 -1.1349 C 0 0 1 0 0 0 6.1997 2.6466 -1.5245 H 0 0 0 0 0 0 7.2903 3.4436 0.1418 C 0 0 0 0 0 0 6.4495 2.7825 1.2474 C 0 0 2 0 0 0 6.1943 1.7724 0.9232 H 0 0 0 0 0 0 5.1437 3.5757 1.4465 C 0 0 0 0 0 0 4.3668 3.6480 0.2101 N 0 0 0 0 0 0 5.1356 4.3647 -0.8044 C 0 0 0 0 0 0 3.0102 3.3683 0.0751 C 0 0 0 0 0 0 2.1396 4.2522 -0.4133 N 0 0 0 0 0 0 0.9437 3.5494 -0.3946 C 0 0 0 0 0 0 1.1308 2.2884 0.0640 C 0 0 0 0 0 0 2.4848 2.1514 0.3761 N 0 0 0 0 0 0 3.1818 0.9579 0.8478 C 0 0 0 0 0 0 3.8914 0.2338 -0.3007 C 0 0 0 0 0 0 4.6523 -0.8337 0.2383 O 0 0 0 0 0 0 5.3682 -1.5469 -0.7553 C 0 0 0 0 0 0 0.0351 1.3205 0.1401 C 0 0 0 0 0 0 0.1778 0.1632 0.5238 O 0 0 0 0 0 0 -1.1503 1.8155 -0.2612 N 0 0 0 0 0 0 -1.9359 1.1888 -0.2231 H 0 0 0 0 0 0 -1.4061 3.0675 -0.7211 C 0 0 0 0 0 0 -2.5505 3.3684 -1.0544 O 0 0 0 0 0 0 -0.3600 3.9475 -0.7961 N 0 0 0 0 0 0 -0.5780 5.3066 -1.2935 C 0 0 0 0 0 0 7.2366 2.6606 2.5579 C 0 0 0 0 0 0 8.1584 3.8342 -2.4761 H 0 0 0 0 0 0 6.6564 4.4695 -3.1359 H 0 0 0 0 0 0 7.5247 5.3739 -1.8989 H 0 0 0 0 0 0 7.6526 4.4126 0.4882 H 0 0 0 0 0 0 8.1717 2.8384 -0.0732 H 0 0 0 0 0 0 5.3739 4.5913 1.7726 H 0 0 0 0 0 0 4.5429 3.1488 2.2490 H 0 0 0 0 0 0 4.5327 4.4628 -1.7090 H 0 0 0 0 0 0 5.3326 5.3806 -0.4584 H 0 0 0 0 0 0 3.9020 1.2321 1.6123 H 0 0 0 0 0 0 2.4873 0.2861 1.3475 H 0 0 0 0 0 0 3.1590 -0.1441 -1.0159 H 0 0 0 0 0 0 4.5483 0.9227 -0.8338 H 0 0 0 0 0 0 5.9317 -2.3562 -0.2910 H 0 0 0 0 0 0 4.6928 -1.9865 -1.4906 H 0 0 0 0 0 0 6.0767 -0.8988 -1.2733 H 0 0 0 0 0 0 -0.9253 5.2811 -2.3271 H 0 0 0 0 0 0 -1.3344 5.8159 -0.6948 H 0 0 0 0 0 0 0.3276 5.9126 -1.2632 H 0 0 0 0 0 0 6.6450 2.1596 3.3248 H 0 0 0 0 0 0 8.1480 2.0792 2.4157 H 0 0 0 0 0 0 7.5222 3.6396 2.9439 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 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 10 1 0 0 0 9 35 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 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 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 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 44 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 49 1 0 0 0 M END > ZINC03857650 > 2_S_9_4_1_3 > 5_R_7_4_27_6 > -34.2141 > 5.06061e-05 > 1 > 2_S_9_4_1_3 > 5_R_7_4_27_6 > 2_S_9_4_1_3 > 5_R_7_4_27_6 > ZINC03857650-455 $$$$ ZINC03857650 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.6489 2.7316 -1.7278 C 0 0 0 0 0 0 6.6430 2.8308 -0.5745 C 0 0 1 0 0 0 6.3601 1.8109 -0.3114 H 0 0 0 0 0 0 7.2704 3.4858 0.6688 C 0 0 0 0 0 0 6.2354 3.6105 1.8016 C 0 0 2 0 0 0 5.9299 2.6032 2.0903 H 0 0 0 0 0 0 4.9898 4.3707 1.3084 C 0 0 0 0 0 0 4.4350 3.7532 0.1058 N 0 0 0 0 0 0 5.3787 3.6007 -1.0013 C 0 0 0 0 0 0 3.1568 3.3816 0.0188 C 0 0 0 0 0 0 0.9738 3.5252 -0.1479 C 0 0 0 0 0 0 1.3081 2.2178 -0.1088 C 0 0 0 0 0 0 2.6714 2.1208 0.0098 N 0 0 0 0 0 0 3.4962 0.9070 0.1521 C 0 0 0 0 0 0 3.8294 0.2470 -1.1914 C 0 0 0 0 0 0 4.7567 -0.7888 -0.9375 O 0 0 0 0 0 0 5.1422 -1.4877 -2.1097 C 0 0 0 0 0 0 0.2377 1.1792 -0.1784 C 0 0 0 0 0 0 0.4831 -0.0206 -0.1586 O 0 0 0 0 0 0 -1.0063 1.6827 -0.2713 N 0 0 0 0 0 0 -1.7571 1.0108 -0.3179 H 0 0 0 0 0 0 -1.3706 2.9872 -0.3117 C 0 0 0 0 0 0 -2.5532 3.2893 -0.3985 O 0 0 0 0 0 0 -0.3826 3.9325 -0.2539 N 0 0 0 0 0 0 -0.7410 5.3541 -0.2964 C 0 0 0 0 0 0 6.8405 4.2785 3.0428 C 0 0 0 0 0 0 8.5293 2.1598 -1.4316 H 0 0 0 0 0 0 7.2116 2.2297 -2.5915 H 0 0 0 0 0 0 7.9884 3.7166 -2.0502 H 0 0 0 0 0 0 7.6584 4.4726 0.4114 H 0 0 0 0 0 0 8.1241 2.8966 1.0075 H 0 0 0 0 0 0 5.2509 5.4074 1.0880 H 0 0 0 0 0 0 4.2404 4.3969 2.1015 H 0 0 0 0 0 0 4.9014 3.1035 -1.8462 H 0 0 0 0 0 0 5.6596 4.5941 -1.3554 H 0 0 0 0 0 0 4.4095 1.1653 0.6877 H 0 0 0 0 0 0 2.9691 0.2016 0.7957 H 0 0 0 0 0 0 2.9269 -0.1545 -1.6550 H 0 0 0 0 0 0 4.2659 0.9667 -1.8833 H 0 0 0 0 0 0 5.8535 -2.2724 -1.8510 H 0 0 0 0 0 0 4.2838 -1.9591 -2.5903 H 0 0 0 0 0 0 5.6243 -0.8221 -2.8270 H 0 0 0 0 0 0 -1.2934 5.5830 -1.2104 H 0 0 0 0 0 0 -1.3849 5.6114 0.5473 H 0 0 0 0 0 0 0.1232 6.0163 -0.2634 H 0 0 0 0 0 0 6.1178 4.3308 3.8576 H 0 0 0 0 0 0 7.7021 3.7184 3.4085 H 0 0 0 0 0 0 7.1754 5.2940 2.8283 H 0 0 0 0 0 0 2.1331 4.2483 -0.0603 N 0 3 0 0 0 0 2.2409 5.2535 -0.0672 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 13 1 0 0 0 10 49 2 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 18 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 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 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 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03857650 > 2_S_9_4_1_3 > 5_R_7_4_26_6 > -11.7595 > 6.75299e-05 > 1 > 2_S_9_4_1_3 > 5_R_7_4_26_6 > 2_S_9_4_1_3 > 5_R_7_4_26_6 > ZINC03857650-456 $$$$ ZINC03857651 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.9250 10.2721 -0.1126 C 0 0 0 0 0 0 2.5138 8.8723 0.1024 C 0 0 2 0 0 0 2.3169 8.5984 1.1387 H 0 0 0 0 0 0 4.0366 8.8580 -0.1158 C 0 0 0 0 0 0 4.5975 7.4278 -0.0201 C 0 0 2 0 0 0 5.6244 7.4514 -0.3876 H 0 0 0 0 0 0 3.7958 6.4824 -0.9367 C 0 0 0 0 0 0 2.3674 6.4841 -0.6114 N 0 0 0 0 0 0 1.8407 7.8351 -0.8191 C 0 0 0 0 0 0 1.6483 5.3052 -0.3962 C 0 0 0 0 0 0 1.9847 4.1551 -0.9860 N 0 0 0 0 0 0 1.0461 3.2603 -0.4974 C 0 0 0 0 0 0 0.2004 3.8742 0.3619 C 0 0 0 0 0 0 0.5816 5.2141 0.4471 N 0 0 0 0 0 0 -0.0155 6.2384 1.2971 C 0 0 0 0 0 0 -1.3183 6.8015 0.7102 C 0 0 0 0 0 0 -1.6441 7.9949 1.4021 O 0 0 0 0 0 0 -2.8557 8.5750 0.9499 C 0 0 0 0 0 0 -0.8748 3.1521 1.0422 C 0 0 0 0 0 0 -1.6534 3.6848 1.8282 O 0 0 0 0 0 0 -0.9333 1.8460 0.7230 N 0 0 0 0 0 0 -1.6567 1.3054 1.1657 H 0 0 0 0 0 0 -0.1205 1.1711 -0.1308 C 0 0 0 0 0 0 -0.3026 -0.0301 -0.3185 O 0 0 0 0 0 0 0.8786 1.8723 -0.7515 N 0 0 0 0 0 0 1.7857 1.1942 -1.6786 C 0 0 0 0 0 0 4.6573 6.9065 1.4265 C 0 0 0 0 0 0 2.0779 10.6166 -1.1358 H 0 0 0 0 0 0 0.8524 10.2787 0.0850 H 0 0 0 0 0 0 2.3859 10.9989 0.5570 H 0 0 0 0 0 0 4.5348 9.5132 0.5995 H 0 0 0 0 0 0 4.2608 9.2579 -1.1056 H 0 0 0 0 0 0 4.1997 5.4719 -0.8560 H 0 0 0 0 0 0 3.9234 6.7703 -1.9813 H 0 0 0 0 0 0 2.0007 8.1114 -1.8626 H 0 0 0 0 0 0 0.7635 7.8563 -0.6834 H 0 0 0 0 0 0 -0.1997 5.8195 2.2861 H 0 0 0 0 0 0 0.7082 7.0324 1.4608 H 0 0 0 0 0 0 -1.2090 7.0117 -0.3542 H 0 0 0 0 0 0 -2.1252 6.0745 0.8089 H 0 0 0 0 0 0 -3.0575 9.4868 1.5122 H 0 0 0 0 0 0 -2.7980 8.8382 -0.1071 H 0 0 0 0 0 0 -3.6976 7.8970 1.0970 H 0 0 0 0 0 0 1.2248 0.7271 -2.4891 H 0 0 0 0 0 0 2.5080 1.8755 -2.1285 H 0 0 0 0 0 0 2.3444 0.4141 -1.1601 H 0 0 0 0 0 0 5.1190 5.9196 1.4643 H 0 0 0 0 0 0 5.2448 7.5697 2.0614 H 0 0 0 0 0 0 3.6643 6.8163 1.8668 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 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 10 1 0 0 0 9 35 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 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 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 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 44 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 49 1 0 0 0 M END > ZINC03857651 > 2_R_9_4_1_3 > 5_R_7_4_27_6 > -32.9242 > 9.23612e-05 > 1 > 2_R_9_4_1_3 > 5_R_7_4_27_6 > 2_R_9_4_1_3 > 5_R_7_4_27_6 > ZINC03857651-457 $$$$ ZINC03857651 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9197 10.2497 -0.3946 C 0 0 0 0 0 0 2.4753 8.8726 -0.0110 C 0 0 2 0 0 0 2.1887 8.6972 1.0258 H 0 0 0 0 0 0 4.0121 8.8398 -0.0937 C 0 0 0 0 0 0 4.5640 7.4327 0.2030 C 0 0 2 0 0 0 5.6276 7.4423 -0.0424 H 0 0 0 0 0 0 3.8819 6.3900 -0.7021 C 0 0 0 0 0 0 2.4227 6.4435 -0.5766 N 0 0 0 0 0 0 1.8662 7.7628 -0.8906 C 0 0 0 0 0 0 1.6770 5.3446 -0.3935 C 0 0 0 0 0 0 1.0009 3.2613 -0.6012 C 0 0 0 0 0 0 0.1873 3.8796 0.2790 C 0 0 0 0 0 0 0.6037 5.1806 0.4193 N 0 0 0 0 0 0 0.0556 6.2061 1.3282 C 0 0 0 0 0 0 -1.2536 6.8283 0.8193 C 0 0 0 0 0 0 -1.4708 8.0186 1.5501 O 0 0 0 0 0 0 -2.6800 8.6721 1.2002 C 0 0 0 0 0 0 -0.9184 3.1101 0.9252 C 0 0 0 0 0 0 -1.6853 3.6139 1.7364 O 0 0 0 0 0 0 -0.9926 1.8253 0.5336 N 0 0 0 0 0 0 -1.7277 1.2739 0.9492 H 0 0 0 0 0 0 -0.1938 1.1826 -0.3520 C 0 0 0 0 0 0 -0.3890 0.0017 -0.6065 O 0 0 0 0 0 0 0.8184 1.8934 -0.9368 N 0 0 0 0 0 0 1.7043 1.2288 -1.8985 C 0 0 0 0 0 0 4.4608 7.0547 1.6912 C 0 0 0 0 0 0 2.1622 10.5083 -1.4259 H 0 0 0 0 0 0 0.8345 10.2791 -0.2893 H 0 0 0 0 0 0 2.3291 11.0307 0.2474 H 0 0 0 0 0 0 4.4460 9.5694 0.5917 H 0 0 0 0 0 0 4.3259 9.1416 -1.0941 H 0 0 0 0 0 0 4.2649 5.3985 -0.4567 H 0 0 0 0 0 0 4.1532 6.5801 -1.7423 H 0 0 0 0 0 0 2.0708 7.9807 -1.9402 H 0 0 0 0 0 0 0.7827 7.7687 -0.7971 H 0 0 0 0 0 0 -0.1021 5.7537 2.3081 H 0 0 0 0 0 0 0.8090 6.9750 1.4871 H 0 0 0 0 0 0 -1.1975 7.0573 -0.2450 H 0 0 0 0 0 0 -2.0868 6.1384 0.9585 H 0 0 0 0 0 0 -2.7906 9.5799 1.7936 H 0 0 0 0 0 0 -2.6861 8.9572 0.1473 H 0 0 0 0 0 0 -3.5447 8.0366 1.3965 H 0 0 0 0 0 0 1.1277 0.8145 -2.7284 H 0 0 0 0 0 0 2.4539 1.8948 -2.3239 H 0 0 0 0 0 0 2.2323 0.4000 -1.4219 H 0 0 0 0 0 0 4.9375 6.0942 1.8870 H 0 0 0 0 0 0 4.9577 7.7962 2.3178 H 0 0 0 0 0 0 3.4261 6.9826 2.0260 H 0 0 0 0 0 0 1.9312 4.1761 -1.0105 N 0 3 0 0 0 0 2.6818 4.0368 -1.6725 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 13 1 0 0 0 10 49 2 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 18 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 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 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 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03857651 > 2_R_9_4_1_3 > 5_R_7_4_26_6 > -10.8449 > 9.0757e-05 > 1 > 2_R_9_4_1_3 > 5_R_7_4_26_6 > 2_R_9_4_1_3 > 5_R_7_4_26_6 > ZINC03857651-458 $$$$ ZINC03857652 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.5079 0.7580 1.1467 C 0 0 0 0 0 0 0.1565 -0.5922 0.5092 C 0 0 1 0 0 0 -0.0854 -0.4020 -0.5370 H 0 0 0 0 0 0 1.3454 -1.5681 0.5651 C 0 0 0 0 0 0 0.9534 -2.9561 0.0270 C 0 0 1 0 0 0 1.7533 -3.6499 0.2897 H 0 0 0 0 0 0 -0.3343 -3.4523 0.7157 C 0 0 0 0 0 0 -1.4397 -2.5052 0.5723 N 0 0 0 0 0 0 -1.0733 -1.2283 1.1857 C 0 0 0 0 0 0 -2.7405 -2.9101 0.2903 C 0 0 0 0 0 0 -3.2838 -4.0049 0.8257 N 0 0 0 0 0 0 -4.5654 -4.0048 0.2945 C 0 0 0 0 0 0 -4.7409 -2.9532 -0.5400 C 0 0 0 0 0 0 -3.5472 -2.2325 -0.5685 N 0 0 0 0 0 0 -3.2422 -1.0600 -1.3828 C 0 0 0 0 0 0 -2.8594 -1.4534 -2.8133 C 0 0 0 0 0 0 -2.4159 -0.2946 -3.4988 O 0 0 0 0 0 0 -2.0348 -0.5662 -4.8365 C 0 0 0 0 0 0 -5.9965 -2.7268 -1.2544 C 0 0 0 0 0 0 -6.1730 -1.7889 -2.0268 O 0 0 0 0 0 0 -6.9401 -3.6492 -0.9895 N 0 0 0 0 0 0 -7.8243 -3.5361 -1.4552 H 0 0 0 0 0 0 -6.8321 -4.7223 -0.1633 C 0 0 0 0 0 0 -7.7901 -5.4805 -0.0268 O 0 0 0 0 0 0 -5.6417 -4.9127 0.4866 N 0 0 0 0 0 0 -5.4695 -6.0555 1.3846 C 0 0 0 0 0 0 0.8349 -2.9829 -1.5062 C 0 0 0 0 0 0 1.3631 1.2160 0.6488 H 0 0 0 0 0 0 -0.3268 1.4556 1.0721 H 0 0 0 0 0 0 0.7565 0.6476 2.2027 H 0 0 0 0 0 0 2.1968 -1.1701 0.0119 H 0 0 0 0 0 0 1.6745 -1.6727 1.5999 H 0 0 0 0 0 0 -0.6253 -4.4204 0.3044 H 0 0 0 0 0 0 -0.1522 -3.6217 1.7781 H 0 0 0 0 0 0 -0.8672 -1.3993 2.2436 H 0 0 0 0 0 0 -1.9213 -0.5435 1.1648 H 0 0 0 0 0 0 -4.0975 -0.3851 -1.3833 H 0 0 0 0 0 0 -2.4239 -0.4999 -0.9419 H 0 0 0 0 0 0 -2.0667 -2.2022 -2.7985 H 0 0 0 0 0 0 -3.7148 -1.8932 -3.3282 H 0 0 0 0 0 0 -1.7040 0.3544 -5.3173 H 0 0 0 0 0 0 -1.2109 -1.2801 -4.8755 H 0 0 0 0 0 0 -2.8712 -0.9641 -5.4128 H 0 0 0 0 0 0 -6.2113 -6.0276 2.1838 H 0 0 0 0 0 0 -5.5958 -6.9908 0.8379 H 0 0 0 0 0 0 -4.4842 -6.0751 1.8505 H 0 0 0 0 0 0 1.7712 -2.6857 -1.9785 H 0 0 0 0 0 0 0.5892 -3.9837 -1.8615 H 0 0 0 0 0 0 0.0574 -2.3088 -1.8617 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 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 10 1 0 0 0 9 35 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 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 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 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 44 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 49 1 0 0 0 M END > ZINC03857652 > 2_S_9_4_1_3 > 5_S_7_4_27_6 > -32.428 > 7.64978e-05 > 1 > 2_S_9_4_1_3 > 5_S_7_4_27_6 > 2_S_9_4_1_3 > 5_S_7_4_27_6 > ZINC03857652-459 $$$$ ZINC03857652 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.5175 0.7064 1.3278 C 0 0 0 0 0 0 0.1561 -0.5860 0.5850 C 0 0 1 0 0 0 -0.0644 -0.3084 -0.4464 H 0 0 0 0 0 0 1.3337 -1.5787 0.5786 C 0 0 0 0 0 0 0.9504 -2.9074 -0.1001 C 0 0 1 0 0 0 1.7592 -3.6158 0.0880 H 0 0 0 0 0 0 -0.3315 -3.4843 0.5309 C 0 0 0 0 0 0 -1.4233 -2.5088 0.5248 N 0 0 0 0 0 0 -1.0964 -1.2462 1.1917 C 0 0 0 0 0 0 -2.6860 -2.8535 0.2553 C 0 0 0 0 0 0 -4.5880 -3.9495 0.3374 C 0 0 0 0 0 0 -4.7272 -2.9311 -0.5369 C 0 0 0 0 0 0 -3.5394 -2.2466 -0.6016 N 0 0 0 0 0 0 -3.2008 -1.0958 -1.4616 C 0 0 0 0 0 0 -2.8335 -1.5262 -2.8864 C 0 0 0 0 0 0 -2.3467 -0.3870 -3.5668 O 0 0 0 0 0 0 -1.9677 -0.6613 -4.9055 C 0 0 0 0 0 0 -6.0270 -2.7416 -1.2479 C 0 0 0 0 0 0 -6.2061 -1.8473 -2.0653 O 0 0 0 0 0 0 -6.9694 -3.6409 -0.9124 N 0 0 0 0 0 0 -7.8630 -3.5420 -1.3697 H 0 0 0 0 0 0 -6.8594 -4.6668 -0.0342 C 0 0 0 0 0 0 -7.8139 -5.4062 0.1651 O 0 0 0 0 0 0 -5.6619 -4.8396 0.6051 N 0 0 0 0 0 0 -5.5066 -5.9422 1.5598 C 0 0 0 0 0 0 0.8342 -2.7757 -1.6283 C 0 0 0 0 0 0 1.3852 1.1886 0.8757 H 0 0 0 0 0 0 -0.3042 1.4229 1.2970 H 0 0 0 0 0 0 0.7543 0.5155 2.3750 H 0 0 0 0 0 0 2.2003 -1.1379 0.0836 H 0 0 0 0 0 0 1.6424 -1.7793 1.6057 H 0 0 0 0 0 0 -0.6210 -4.3933 0.0009 H 0 0 0 0 0 0 -0.1257 -3.7758 1.5624 H 0 0 0 0 0 0 -0.9244 -1.4471 2.2506 H 0 0 0 0 0 0 -1.9403 -0.5556 1.1524 H 0 0 0 0 0 0 -4.0446 -0.4049 -1.4753 H 0 0 0 0 0 0 -2.3692 -0.5449 -1.0289 H 0 0 0 0 0 0 -2.0681 -2.3029 -2.8669 H 0 0 0 0 0 0 -3.7049 -1.9326 -3.4019 H 0 0 0 0 0 0 -1.6033 0.2514 -5.3774 H 0 0 0 0 0 0 -1.1678 -1.4019 -4.9466 H 0 0 0 0 0 0 -2.8137 -1.0257 -5.4899 H 0 0 0 0 0 0 -6.2335 -5.8522 2.3699 H 0 0 0 0 0 0 -5.6825 -6.9015 1.0684 H 0 0 0 0 0 0 -4.5167 -5.9828 2.0123 H 0 0 0 0 0 0 1.7688 -2.4169 -2.0608 H 0 0 0 0 0 0 0.6095 -3.7360 -2.0924 H 0 0 0 0 0 0 0.0522 -2.0760 -1.9196 H 0 0 0 0 0 0 -3.3085 -3.9031 0.8206 N 0 3 0 0 0 0 -2.8835 -4.5150 1.5035 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 13 1 0 0 0 10 49 2 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 18 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 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 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 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03857652 > 2_S_9_4_1_3 > 5_S_7_4_26_6 > -10.4503 > 0.000214628 > 1 > 2_S_9_4_1_3 > 5_S_7_4_26_6 > 2_S_9_4_1_3 > 5_S_7_4_26_6 > ZINC03857652-460 $$$$ ZINC03857653 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.2366 2.6606 2.5579 C 0 0 0 0 0 0 6.4495 2.7825 1.2474 C 0 0 2 0 0 0 6.1943 1.7724 0.9232 H 0 0 0 0 0 0 7.2903 3.4436 0.1418 C 0 0 0 0 0 0 6.4525 3.6338 -1.1349 C 0 0 1 0 0 0 6.1997 2.6466 -1.5245 H 0 0 0 0 0 0 5.1356 4.3647 -0.8044 C 0 0 0 0 0 0 4.3668 3.6480 0.2101 N 0 0 0 0 0 0 5.1437 3.5757 1.4465 C 0 0 0 0 0 0 3.0102 3.3683 0.0751 C 0 0 0 0 0 0 2.1396 4.2522 -0.4133 N 0 0 0 0 0 0 0.9437 3.5494 -0.3946 C 0 0 0 0 0 0 1.1308 2.2884 0.0640 C 0 0 0 0 0 0 2.4848 2.1514 0.3761 N 0 0 0 0 0 0 3.1818 0.9579 0.8478 C 0 0 0 0 0 0 3.8914 0.2338 -0.3007 C 0 0 0 0 0 0 4.6523 -0.8337 0.2383 O 0 0 0 0 0 0 5.3682 -1.5469 -0.7553 C 0 0 0 0 0 0 0.0351 1.3205 0.1401 C 0 0 0 0 0 0 0.1778 0.1632 0.5238 O 0 0 0 0 0 0 -1.1503 1.8155 -0.2612 N 0 0 0 0 0 0 -1.9359 1.1888 -0.2231 H 0 0 0 0 0 0 -1.4061 3.0675 -0.7211 C 0 0 0 0 0 0 -2.5505 3.3684 -1.0544 O 0 0 0 0 0 0 -0.3600 3.9475 -0.7961 N 0 0 0 0 0 0 -0.5780 5.3066 -1.2935 C 0 0 0 0 0 0 7.2439 4.3711 -2.2225 C 0 0 0 0 0 0 6.6450 2.1596 3.3248 H 0 0 0 0 0 0 8.1480 2.0792 2.4157 H 0 0 0 0 0 0 7.5222 3.6396 2.9439 H 0 0 0 0 0 0 7.6526 4.4126 0.4882 H 0 0 0 0 0 0 8.1717 2.8384 -0.0732 H 0 0 0 0 0 0 4.5327 4.4628 -1.7090 H 0 0 0 0 0 0 5.3326 5.3806 -0.4584 H 0 0 0 0 0 0 5.3739 4.5913 1.7726 H 0 0 0 0 0 0 4.5429 3.1488 2.2490 H 0 0 0 0 0 0 3.9020 1.2321 1.6123 H 0 0 0 0 0 0 2.4873 0.2861 1.3475 H 0 0 0 0 0 0 3.1590 -0.1441 -1.0159 H 0 0 0 0 0 0 4.5483 0.9227 -0.8338 H 0 0 0 0 0 0 5.9317 -2.3562 -0.2910 H 0 0 0 0 0 0 4.6928 -1.9865 -1.4906 H 0 0 0 0 0 0 6.0767 -0.8988 -1.2733 H 0 0 0 0 0 0 -0.9253 5.2811 -2.3271 H 0 0 0 0 0 0 -1.3344 5.8159 -0.6948 H 0 0 0 0 0 0 0.3276 5.9126 -1.2632 H 0 0 0 0 0 0 8.1584 3.8342 -2.4761 H 0 0 0 0 0 0 6.6564 4.4695 -3.1359 H 0 0 0 0 0 0 7.5247 5.3739 -1.8989 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 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 10 1 0 0 0 9 35 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 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 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 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 44 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 49 1 0 0 0 M END > ZINC03857653 > 2_R_9_4_1_3 > 5_S_7_4_27_6 > -34.2141 > 5.06973e-05 > 1 > 2_R_9_4_1_3 > 5_S_7_4_27_6 > 2_R_9_4_1_3 > 5_S_7_4_27_6 > ZINC03857653-461 $$$$ ZINC03857653 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.8405 4.2785 3.0428 C 0 0 0 0 0 0 6.2354 3.6105 1.8016 C 0 0 2 0 0 0 5.9299 2.6032 2.0903 H 0 0 0 0 0 0 7.2704 3.4858 0.6688 C 0 0 0 0 0 0 6.6430 2.8308 -0.5745 C 0 0 1 0 0 0 6.3601 1.8109 -0.3114 H 0 0 0 0 0 0 5.3787 3.6007 -1.0013 C 0 0 0 0 0 0 4.4350 3.7532 0.1058 N 0 0 0 0 0 0 4.9898 4.3707 1.3084 C 0 0 0 0 0 0 3.1568 3.3816 0.0188 C 0 0 0 0 0 0 0.9738 3.5252 -0.1479 C 0 0 0 0 0 0 1.3081 2.2178 -0.1088 C 0 0 0 0 0 0 2.6714 2.1208 0.0098 N 0 0 0 0 0 0 3.4962 0.9070 0.1521 C 0 0 0 0 0 0 3.8294 0.2470 -1.1914 C 0 0 0 0 0 0 4.7567 -0.7888 -0.9375 O 0 0 0 0 0 0 5.1422 -1.4877 -2.1097 C 0 0 0 0 0 0 0.2377 1.1792 -0.1784 C 0 0 0 0 0 0 0.4831 -0.0206 -0.1586 O 0 0 0 0 0 0 -1.0063 1.6827 -0.2713 N 0 0 0 0 0 0 -1.7571 1.0108 -0.3179 H 0 0 0 0 0 0 -1.3706 2.9872 -0.3117 C 0 0 0 0 0 0 -2.5532 3.2893 -0.3985 O 0 0 0 0 0 0 -0.3826 3.9325 -0.2539 N 0 0 0 0 0 0 -0.7410 5.3541 -0.2964 C 0 0 0 0 0 0 7.6489 2.7316 -1.7278 C 0 0 0 0 0 0 6.1178 4.3308 3.8576 H 0 0 0 0 0 0 7.7021 3.7184 3.4085 H 0 0 0 0 0 0 7.1754 5.2940 2.8283 H 0 0 0 0 0 0 7.6584 4.4726 0.4114 H 0 0 0 0 0 0 8.1241 2.8966 1.0075 H 0 0 0 0 0 0 4.9014 3.1035 -1.8462 H 0 0 0 0 0 0 5.6596 4.5941 -1.3554 H 0 0 0 0 0 0 5.2509 5.4074 1.0880 H 0 0 0 0 0 0 4.2404 4.3969 2.1015 H 0 0 0 0 0 0 4.4095 1.1653 0.6877 H 0 0 0 0 0 0 2.9691 0.2016 0.7957 H 0 0 0 0 0 0 2.9269 -0.1545 -1.6550 H 0 0 0 0 0 0 4.2659 0.9667 -1.8833 H 0 0 0 0 0 0 5.8535 -2.2724 -1.8510 H 0 0 0 0 0 0 4.2838 -1.9591 -2.5903 H 0 0 0 0 0 0 5.6243 -0.8221 -2.8270 H 0 0 0 0 0 0 -1.2934 5.5830 -1.2104 H 0 0 0 0 0 0 -1.3849 5.6114 0.5473 H 0 0 0 0 0 0 0.1232 6.0163 -0.2634 H 0 0 0 0 0 0 8.5293 2.1598 -1.4316 H 0 0 0 0 0 0 7.2116 2.2297 -2.5915 H 0 0 0 0 0 0 7.9884 3.7166 -2.0502 H 0 0 0 0 0 0 2.1331 4.2483 -0.0603 N 0 3 0 0 0 0 2.2409 5.2535 -0.0672 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 13 1 0 0 0 10 49 2 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 18 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 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 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 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03857653 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > -11.7595 > 6.75299e-05 > 1 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > ZINC03857653-462 $$$$ ZINC03858380 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.4994 -4.1214 3.8261 C 0 0 0 0 0 0 4.6550 -4.5652 2.3602 C 0 0 0 0 0 0 3.3937 -5.1151 1.8037 N 0 0 0 0 0 0 2.5028 -4.2537 1.2250 C 0 0 0 0 0 0 2.7422 -3.0427 1.2119 O 0 0 0 0 0 0 1.2729 -4.8325 0.6406 C 0 0 0 0 0 0 0.3058 -4.1180 0.0084 C 0 0 0 0 0 0 0.2602 -2.6889 -0.3488 C 0 0 0 0 0 0 1.2608 -2.1118 -1.1580 C 0 0 0 0 0 0 1.1974 -0.7536 -1.5143 C 0 0 0 0 0 0 0.1229 0.0510 -1.0825 C 0 0 0 0 0 0 -0.8885 -0.5351 -0.2875 C 0 0 0 0 0 0 -0.8326 -1.9033 0.0822 C 0 0 0 0 0 0 -1.7901 -2.5284 0.8569 O 0 0 0 0 0 0 -2.8890 -1.7610 1.3255 C 0 0 0 0 0 0 0.0734 1.3594 -1.4289 N 0 0 0 0 0 0 -1.1598 2.1281 -1.6015 C 0 0 0 0 0 0 -1.2792 3.2203 -0.5217 C 0 0 0 0 0 0 -0.1339 4.0666 -0.5723 O 0 0 0 0 0 0 1.0708 3.3413 -0.3375 C 0 0 0 0 0 0 1.2444 2.2375 -1.4008 C 0 0 0 0 0 0 1.0805 -6.2784 0.8010 C 0 0 0 0 0 0 0.1012 -6.9033 0.3948 O 0 0 0 0 0 0 2.0514 -6.9522 1.4209 N 0 0 0 0 0 0 3.1862 -6.4554 1.9194 C 0 0 0 0 0 0 3.9802 -7.2241 2.4578 O 0 0 0 0 0 0 5.4389 -3.7222 4.2095 H 0 0 0 0 0 0 3.7461 -3.3392 3.9285 H 0 0 0 0 0 0 4.2118 -4.9551 4.4676 H 0 0 0 0 0 0 5.4689 -5.2897 2.2905 H 0 0 0 0 0 0 5.0139 -3.7234 1.7646 H 0 0 0 0 0 0 -0.5609 -4.6559 -0.3507 H 0 0 0 0 0 0 2.0908 -2.7083 -1.5049 H 0 0 0 0 0 0 1.9763 -0.3416 -2.1380 H 0 0 0 0 0 0 -1.6992 0.0858 0.0544 H 0 0 0 0 0 0 -3.5447 -2.3981 1.9189 H 0 0 0 0 0 0 -2.5591 -0.9416 1.9656 H 0 0 0 0 0 0 -3.4783 -1.3617 0.4989 H 0 0 0 0 0 0 -1.1399 2.5960 -2.5868 H 0 0 0 0 0 0 -2.0399 1.4850 -1.5973 H 0 0 0 0 0 0 -1.3779 2.7776 0.4708 H 0 0 0 0 0 0 -2.1718 3.8223 -0.6929 H 0 0 0 0 0 0 1.0569 2.9105 0.6652 H 0 0 0 0 0 0 1.9131 4.0324 -0.3734 H 0 0 0 0 0 0 2.1569 1.6812 -1.1853 H 0 0 0 0 0 0 1.3763 2.6871 -2.3858 H 0 0 0 0 0 0 1.9163 -7.9451 1.5235 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 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 32 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 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 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 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 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 2 0 0 0 M END > ZINC03858380 > 10.9339 > 9.66287e-05 > 1 > ZINC03858380-463 $$$$ ZINC03858617 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.3439 1.7484 -0.0163 C 0 0 0 0 0 0 -0.0178 1.0914 -0.0684 N 0 0 0 0 0 0 1.0624 1.8998 -0.2010 C 0 0 0 0 0 0 0.9069 3.1122 -0.3766 O 0 0 0 0 0 0 2.5147 1.3416 -0.1154 C 0 0 2 0 0 0 3.3422 1.8685 -1.3219 C 0 0 0 0 0 0 3.7653 3.3144 -1.1534 C 0 0 0 0 0 0 3.8511 4.1523 -2.2844 C 0 0 0 0 0 0 4.2071 5.5052 -2.1367 C 0 0 0 0 0 0 4.4764 6.0205 -0.8566 C 0 0 0 0 0 0 4.3951 5.1822 0.2705 C 0 0 0 0 0 0 4.0473 3.8173 0.1370 C 0 0 0 0 0 0 3.9948 2.9935 1.2169 N 0 0 0 0 0 0 3.2563 1.7126 1.2297 C 0 0 1 0 0 0 4.0402 0.9620 1.3459 H 0 0 0 0 0 0 2.3493 1.5809 2.4917 C 0 0 0 0 0 0 3.1092 1.4088 3.8171 C 0 0 0 0 0 0 3.5389 2.7244 4.4906 C 0 0 0 0 0 0 4.1566 3.7830 3.5604 C 0 0 0 0 0 0 4.9000 3.2022 2.3509 C 0 0 0 0 0 0 4.2843 6.3010 -3.2106 N 0 0 0 0 0 0 3.9076 5.9939 -4.0952 H 0 0 0 0 0 0 4.3531 7.3012 -3.0926 H 0 0 0 0 0 0 2.4353 -0.2023 -0.2381 C 0 0 0 0 0 0 3.4973 -0.8177 -0.3870 O 0 0 0 0 0 0 1.2603 -0.8711 -0.1560 N 0 0 0 0 0 0 0.0504 -0.2656 -0.0186 C 0 0 0 0 0 0 -0.9726 -0.9394 0.1246 O 0 0 0 0 0 0 1.3316 -2.3491 -0.2074 C 0 0 0 0 0 0 -2.1629 1.1079 0.3136 H 0 0 0 0 0 0 -1.3376 2.5940 0.6744 H 0 0 0 0 0 0 -1.6100 2.1298 -1.0030 H 0 0 0 0 0 0 4.2623 1.2978 -1.4530 H 0 0 0 0 0 0 2.7773 1.7599 -2.2487 H 0 0 0 0 0 0 3.6357 3.7529 -3.2640 H 0 0 0 0 0 0 4.7451 7.0577 -0.7240 H 0 0 0 0 0 0 4.5925 5.6094 1.2410 H 0 0 0 0 0 0 1.6590 2.4235 2.5639 H 0 0 0 0 0 0 1.7242 0.6942 2.3900 H 0 0 0 0 0 0 2.4744 0.8693 4.5213 H 0 0 0 0 0 0 3.9749 0.7635 3.6635 H 0 0 0 0 0 0 2.6836 3.1704 4.9998 H 0 0 0 0 0 0 4.2535 2.4822 5.2783 H 0 0 0 0 0 0 3.3838 4.4721 3.2155 H 0 0 0 0 0 0 4.8456 4.3921 4.1465 H 0 0 0 0 0 0 5.7092 3.8746 2.0639 H 0 0 0 0 0 0 5.4069 2.2738 2.6164 H 0 0 0 0 0 0 0.3689 -2.8614 -0.2257 H 0 0 0 0 0 0 1.8633 -2.6791 -1.1018 H 0 0 0 0 0 0 1.8745 -2.7297 0.6592 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 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 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 21 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 1 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 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 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 46 1 0 0 0 20 47 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 29 1 0 0 0 27 28 2 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03858617 > 14_S_13_5_16_15 > 19.7663 > 7.83015e-05 > 1 > 5_ANS_3_6_14_24 > 14_S_13_5_16_15 > 5_ANS_3_6_14_24 > 14_S_13_5_16_15 > ZINC03858617-464 $$$$ ZINC03858617 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.3198 1.8712 -0.3990 C 0 0 0 0 0 0 0.0000 1.2154 -0.2796 N 0 0 0 0 0 0 1.0741 1.9578 0.0677 C 0 0 0 0 0 0 0.9893 3.1542 0.3681 O 0 0 0 0 0 0 2.5014 1.3655 0.1083 C 0 0 2 0 0 0 3.3255 1.8247 -1.1264 C 0 0 0 0 0 0 3.7816 3.2737 -1.0803 C 0 0 0 0 0 0 4.0402 3.9502 -2.2979 C 0 0 0 0 0 0 4.3770 5.3206 -2.2885 C 0 0 0 0 0 0 4.4452 6.0278 -1.0722 C 0 0 0 0 0 0 4.1949 5.3532 0.1423 C 0 0 0 0 0 0 3.8974 3.9661 0.1512 C 0 0 0 0 0 0 3.2651 1.7878 1.4213 C 0 0 2 0 0 0 4.2223 1.2631 1.3855 H 0 0 0 0 0 0 2.5366 1.3342 2.7293 C 0 0 0 0 0 0 3.4602 1.1871 3.9496 C 0 0 0 0 0 0 3.7072 2.4792 4.7455 C 0 0 0 0 0 0 3.9235 3.7581 3.9193 C 0 0 0 0 0 0 4.6066 3.5445 2.5588 C 0 0 0 0 0 0 3.7782 6.3739 -3.9952 H 0 0 0 0 0 0 5.2435 6.8355 -3.4455 H 0 0 0 0 0 0 2.3875 -0.1742 0.0053 C 0 0 0 0 0 0 3.4301 -0.7967 0.2094 O 0 0 0 0 0 0 1.2233 -0.7852 -0.3140 N 0 0 0 0 0 0 0.0465 -0.1276 -0.5031 C 0 0 0 0 0 0 -0.9638 -0.7359 -0.8514 O 0 0 0 0 0 0 1.2013 -2.2550 -0.4738 C 0 0 0 0 0 0 -2.0075 1.4748 0.3509 H 0 0 0 0 0 0 -1.3151 2.9555 -0.2809 H 0 0 0 0 0 0 -1.7620 1.6739 -1.3779 H 0 0 0 0 0 0 4.2217 1.2104 -1.2435 H 0 0 0 0 0 0 2.7419 1.6647 -2.0364 H 0 0 0 0 0 0 3.9580 3.4150 -3.2352 H 0 0 0 0 0 0 4.6767 7.0849 -1.0519 H 0 0 0 0 0 0 4.2259 5.9309 1.0567 H 0 0 0 0 0 0 1.6908 1.9816 2.9701 H 0 0 0 0 0 0 2.0962 0.3464 2.5895 H 0 0 0 0 0 0 3.0209 0.4615 4.6383 H 0 0 0 0 0 0 4.4097 0.7372 3.6533 H 0 0 0 0 0 0 2.8755 2.6471 5.4333 H 0 0 0 0 0 0 4.5729 2.3159 5.3913 H 0 0 0 0 0 0 2.9745 4.2816 3.7903 H 0 0 0 0 0 0 4.5330 4.4345 4.5226 H 0 0 0 0 0 0 5.1703 4.4496 2.3407 H 0 0 0 0 0 0 5.3722 2.7688 2.6192 H 0 0 0 0 0 0 0.4692 -2.7030 0.2013 H 0 0 0 0 0 0 0.9107 -2.5239 -1.4913 H 0 0 0 0 0 0 2.1482 -2.7604 -0.2776 H 0 0 0 0 0 0 3.6022 3.2548 1.4883 N 0 3 1 0 0 0 2.7412 3.6665 1.8318 H 0 0 0 0 0 0 4.6383 6.0372 -3.5824 N 0 3 0 0 0 0 5.0893 5.4331 -4.2561 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 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 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 33 1 0 0 0 9 10 1 0 0 0 9 51 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 49 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 49 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 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 49 1 0 0 0 20 51 1 0 0 0 21 51 1 0 0 0 22 23 2 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 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03858617 > 13_S_49_5_15_14 > 49_R_12_13_19_50 > 99.9391 > 0.000130747 > 1 > 5_ANS_3_6_13_22 > 13_S_49_5_15_14 > 49_R_12_13_19_50 > 5_ANS_3_6_13_22 > 13_S_49_5_15_14 > 49_R_12_13_19_50 > ZINC03858617-465 $$$$ ZINC03858617 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.2483 1.8118 -0.1372 C 0 0 0 0 0 0 0.0724 1.1444 -0.1422 N 0 0 0 0 0 0 1.1807 1.8971 -0.3424 C 0 0 0 0 0 0 1.0863 3.0835 -0.6837 O 0 0 0 0 0 0 2.6071 1.2986 -0.1494 C 0 0 2 0 0 0 3.5333 1.7868 -1.3024 C 0 0 0 0 0 0 3.9320 3.2435 -1.1338 C 0 0 0 0 0 0 4.0075 4.0912 -2.2578 C 0 0 0 0 0 0 4.3027 5.4533 -2.0687 C 0 0 0 0 0 0 4.5418 5.9799 -0.7872 C 0 0 0 0 0 0 4.4715 5.1229 0.3264 C 0 0 0 0 0 0 4.1589 3.7515 0.1667 C 0 0 0 0 0 0 4.0657 2.9263 1.2355 N 0 0 0 0 0 0 3.2814 1.6700 1.2315 C 0 0 1 0 0 0 4.0268 0.8909 1.4049 H 0 0 0 0 0 0 2.3036 1.5965 2.4435 C 0 0 0 0 0 0 2.9860 1.4194 3.8097 C 0 0 0 0 0 0 3.4323 2.7271 4.4863 C 0 0 0 0 0 0 4.1336 3.7489 3.5753 C 0 0 0 0 0 0 4.9174 3.1243 2.4134 C 0 0 0 0 0 0 3.4162 6.5266 -3.6084 H 0 0 0 0 0 0 4.7541 7.2533 -3.0100 H 0 0 0 0 0 0 2.4739 -0.2431 -0.2530 C 0 0 0 0 0 0 3.5094 -0.8896 -0.4418 O 0 0 0 0 0 0 1.2795 -0.8653 -0.1116 N 0 0 0 0 0 0 0.0926 -0.2089 0.0012 C 0 0 0 0 0 0 -0.9557 -0.8280 0.1902 O 0 0 0 0 0 0 1.2987 -2.3446 -0.0941 C 0 0 0 0 0 0 -1.8945 1.4227 0.6523 H 0 0 0 0 0 0 -1.2055 2.8887 0.0327 H 0 0 0 0 0 0 -1.7550 1.6473 -1.0891 H 0 0 0 0 0 0 4.4618 1.2145 -1.3293 H 0 0 0 0 0 0 3.0498 1.6363 -2.2689 H 0 0 0 0 0 0 3.8118 3.6922 -3.2426 H 0 0 0 0 0 0 4.7644 7.0258 -0.6326 H 0 0 0 0 0 0 4.6319 5.5378 1.3111 H 0 0 0 0 0 0 1.6384 2.4616 2.4660 H 0 0 0 0 0 0 1.6553 0.7286 2.3286 H 0 0 0 0 0 0 2.2944 0.9174 4.4882 H 0 0 0 0 0 0 3.8316 0.7369 3.7144 H 0 0 0 0 0 0 2.5713 3.2104 4.9504 H 0 0 0 0 0 0 4.0980 2.4684 5.3112 H 0 0 0 0 0 0 3.4027 4.4601 3.1880 H 0 0 0 0 0 0 4.8135 4.3391 4.1913 H 0 0 0 0 0 0 5.7605 3.7674 2.1580 H 0 0 0 0 0 0 5.3790 2.1846 2.7207 H 0 0 0 0 0 0 0.3348 -2.8198 0.0941 H 0 0 0 0 0 0 1.6543 -2.7307 -1.0509 H 0 0 0 0 0 0 1.9741 -2.7112 0.6812 H 0 0 0 0 0 0 4.3488 6.3624 -3.2561 N 0 3 0 0 0 0 4.9052 5.9570 -3.9947 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 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 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 50 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 1 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 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 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 45 1 0 0 0 20 46 1 0 0 0 21 50 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 28 1 0 0 0 26 27 2 0 0 0 28 47 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 > ZINC03858617 > 14_S_13_5_16_15 > 27.7353 > 7.5504e-05 > 1 > 5_ANS_3_6_14_23 > 14_S_13_5_16_15 > 5_ANS_3_6_14_23 > 14_S_13_5_16_15 > ZINC03858617-466 $$$$ ZINC03858617 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.3498 1.9106 -0.4229 C 0 0 0 0 0 0 -0.0414 1.2379 -0.2838 N 0 0 0 0 0 0 1.0056 1.9424 0.2007 C 0 0 0 0 0 0 0.8780 3.0745 0.6811 O 0 0 0 0 0 0 2.4400 1.3642 0.1811 C 0 0 2 0 0 0 3.2044 1.8013 -1.0924 C 0 0 0 0 0 0 3.6465 3.2493 -1.0818 C 0 0 0 0 0 0 3.8599 3.9003 -2.3147 C 0 0 0 0 0 0 4.1778 5.2706 -2.3513 C 0 0 0 0 0 0 4.2671 6.0025 -1.1537 C 0 0 0 0 0 0 4.0644 5.3603 0.0814 C 0 0 0 0 0 0 3.7952 3.9714 0.1249 C 0 0 0 0 0 0 3.2680 1.8119 1.4459 C 0 0 2 0 0 0 4.2346 1.3123 1.3535 H 0 0 0 0 0 0 2.6305 1.3522 2.7995 C 0 0 0 0 0 0 3.6309 1.2330 3.9611 C 0 0 0 0 0 0 3.8947 2.5358 4.7338 C 0 0 0 0 0 0 4.0039 3.8149 3.8875 C 0 0 0 0 0 0 4.6188 3.6187 2.4922 C 0 0 0 0 0 0 4.3754 5.8804 -3.5234 N 0 0 0 0 0 0 4.3198 5.3915 -4.4071 H 0 0 0 0 0 0 4.5966 6.8656 -3.5880 H 0 0 0 0 0 0 2.3153 -0.1746 0.0932 C 0 0 0 0 0 0 3.3158 -0.8208 0.4095 O 0 0 0 0 0 0 1.1778 -0.7639 -0.3454 N 0 0 0 0 0 0 0.0241 -0.0856 -0.5992 C 0 0 0 0 0 0 -0.9564 -0.6683 -1.0621 O 0 0 0 0 0 0 1.1573 -2.2270 -0.5558 C 0 0 0 0 0 0 -1.8128 1.6833 -1.3856 H 0 0 0 0 0 0 -2.0329 1.5705 0.3571 H 0 0 0 0 0 0 -1.3067 2.9996 -0.3679 H 0 0 0 0 0 0 4.0997 1.1921 -1.2378 H 0 0 0 0 0 0 2.5857 1.6325 -1.9772 H 0 0 0 0 0 0 3.7613 3.3507 -3.2411 H 0 0 0 0 0 0 4.4853 7.0615 -1.1753 H 0 0 0 0 0 0 4.1155 5.9650 0.9749 H 0 0 0 0 0 0 1.7884 1.9850 3.0866 H 0 0 0 0 0 0 2.2019 0.3558 2.6912 H 0 0 0 0 0 0 3.2546 0.4992 4.6773 H 0 0 0 0 0 0 4.5710 0.8078 3.6047 H 0 0 0 0 0 0 3.1107 2.6811 5.4799 H 0 0 0 0 0 0 4.8120 2.4057 5.3120 H 0 0 0 0 0 0 3.0256 4.2920 3.8045 H 0 0 0 0 0 0 4.6133 4.5269 4.4481 H 0 0 0 0 0 0 5.1384 4.5414 2.2417 H 0 0 0 0 0 0 5.4133 2.8707 2.5096 H 0 0 0 0 0 0 0.4141 -2.6938 0.0933 H 0 0 0 0 0 0 0.8836 -2.4618 -1.5864 H 0 0 0 0 0 0 2.1032 -2.7368 -0.3668 H 0 0 0 0 0 0 3.5713 3.2866 1.4783 N 0 3 1 0 0 0 2.7138 3.6926 1.8353 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 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 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 20 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 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 50 1 0 0 0 15 16 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 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 47 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 > ZINC03858617 > 13_S_50_5_15_14 > 50_R_12_13_19_51 > 26.2974 > 7.20938e-05 > 1 > 5_ANS_3_6_13_23 > 13_S_50_5_15_14 > 50_R_12_13_19_51 > 5_ANS_3_6_13_23 > 13_S_50_5_15_14 > 50_R_12_13_19_51 > ZINC03858617-467 $$$$ ZINC03859281 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.2075 2.2253 0.3893 C 0 0 0 0 0 0 0.0483 1.4221 0.2454 C 0 0 0 0 0 0 1.3706 1.8323 0.2452 C 0 0 0 0 0 0 2.1542 0.7412 0.0762 N 0 0 0 0 0 0 3.4437 0.2589 -0.0421 C 0 0 0 0 0 0 4.7173 0.9500 -0.0169 C 0 0 0 0 0 0 4.8228 2.1642 0.1231 O 0 0 0 0 0 0 5.7661 0.1195 -0.1669 N 0 0 0 0 0 0 6.6801 0.5395 -0.1579 H 0 0 0 0 0 0 5.7289 -1.2301 -0.3318 C 0 0 0 0 0 0 6.7814 -1.8553 -0.4593 O 0 0 0 0 0 0 4.4994 -1.8395 -0.3503 N 0 0 0 0 0 0 3.3079 -1.0758 -0.2014 C 0 0 0 0 0 0 1.9756 -1.4986 -0.1995 N 0 0 0 0 0 0 1.3496 -0.3577 -0.0239 C 0 0 0 0 0 0 0.0533 0.0144 0.0809 N 0 0 0 0 0 0 -1.0594 -0.8518 0.0414 C 0 0 0 0 0 0 -1.3479 -1.5467 -1.1496 C 0 0 0 0 0 0 -2.4517 -2.4155 -1.2151 C 0 0 0 0 0 0 -3.2808 -2.5986 -0.0826 C 0 0 0 0 0 0 -2.9797 -1.9023 1.1052 C 0 0 0 0 0 0 -1.8683 -1.0262 1.1878 C 0 0 0 0 0 0 -1.5253 -0.3294 2.3296 O 0 0 0 0 0 0 -2.2848 -0.5500 3.5084 C 0 0 0 0 0 0 -4.3825 -3.4254 -0.0554 O 0 0 0 0 0 0 -4.6900 -4.1724 -1.2235 C 0 0 0 0 0 0 4.4079 -3.2896 -0.5260 C 0 0 0 0 0 0 1.8421 3.2477 0.4083 C 0 0 0 0 0 0 -1.4475 2.3766 1.4419 H 0 0 0 0 0 0 -1.1054 3.2040 -0.0789 H 0 0 0 0 0 0 -2.0575 1.7294 -0.0795 H 0 0 0 0 0 0 -0.7158 -1.4182 -2.0160 H 0 0 0 0 0 0 -2.6376 -2.9304 -2.1450 H 0 0 0 0 0 0 -3.6283 -2.0661 1.9511 H 0 0 0 0 0 0 -1.8674 0.0450 4.3206 H 0 0 0 0 0 0 -3.3234 -0.2441 3.3764 H 0 0 0 0 0 0 -2.2506 -1.5962 3.8156 H 0 0 0 0 0 0 -3.8740 -4.8439 -1.4940 H 0 0 0 0 0 0 -5.5720 -4.7850 -1.0368 H 0 0 0 0 0 0 -4.9159 -3.5186 -2.0670 H 0 0 0 0 0 0 4.8291 -3.5817 -1.4885 H 0 0 0 0 0 0 4.9649 -3.8039 0.2581 H 0 0 0 0 0 0 3.3807 -3.6522 -0.4905 H 0 0 0 0 0 0 2.5869 3.3221 1.2014 H 0 0 0 0 0 0 2.3077 3.6136 -0.5072 H 0 0 0 0 0 0 1.0319 3.9296 0.6640 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 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 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03859281 > -9.77521 > 9.18237e-05 > 1 > ZINC03859281-468 $$$$ ZINC03859281 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.3018 2.3198 -0.4635 C 0 0 0 0 0 0 -0.0754 1.4401 -0.3068 C 0 0 0 0 0 0 1.2941 1.9382 -0.2939 C 0 0 0 0 0 0 2.0090 0.8193 -0.0896 N 0 0 0 0 0 0 3.2898 0.4413 0.0683 C 0 0 0 0 0 0 4.5867 1.1653 0.0832 C 0 0 0 0 0 0 4.6766 2.3738 -0.0867 O 0 0 0 0 0 0 5.6438 0.3631 0.3039 N 0 0 0 0 0 0 6.5440 0.8182 0.3213 H 0 0 0 0 0 0 5.6581 -0.9773 0.5089 C 0 0 0 0 0 0 6.7220 -1.5527 0.6981 O 0 0 0 0 0 0 4.4668 -1.6537 0.4985 N 0 0 0 0 0 0 3.2523 -0.9508 0.2752 C 0 0 0 0 0 0 1.2207 -0.2734 0.0081 C 0 0 0 0 0 0 -0.0740 0.0637 -0.1388 N 0 0 0 0 0 0 -1.1783 -0.8240 -0.1157 C 0 0 0 0 0 0 -2.1609 -0.7274 -1.1221 C 0 0 0 0 0 0 -3.2652 -1.5977 -1.1298 C 0 0 0 0 0 0 -3.3964 -2.5891 -0.1299 C 0 0 0 0 0 0 -2.4049 -2.6901 0.8648 C 0 0 0 0 0 0 -1.2898 -1.8179 0.8895 C 0 0 0 0 0 0 -0.2908 -1.9183 1.8385 O 0 0 0 0 0 0 -0.6568 -2.4634 3.1022 C 0 0 0 0 0 0 -4.4362 -3.4886 -0.0606 O 0 0 0 0 0 0 -5.4892 -3.3758 -1.0083 C 0 0 0 0 0 0 4.4714 -3.1048 0.7195 C 0 0 0 0 0 0 1.7794 3.3651 -0.4589 C 0 0 0 0 0 0 -1.1513 3.2838 0.0222 H 0 0 0 0 0 0 -1.5123 2.4967 -1.5183 H 0 0 0 0 0 0 -2.1785 1.8612 -0.0061 H 0 0 0 0 0 0 -2.0768 0.0160 -1.9012 H 0 0 0 0 0 0 -3.9968 -1.4864 -1.9161 H 0 0 0 0 0 0 -2.5269 -3.4660 1.6051 H 0 0 0 0 0 0 0.1279 -2.2537 3.8292 H 0 0 0 0 0 0 -1.5801 -2.0212 3.4814 H 0 0 0 0 0 0 -0.7747 -3.5465 3.0510 H 0 0 0 0 0 0 -5.1308 -3.5425 -2.0249 H 0 0 0 0 0 0 -6.2450 -4.1327 -0.7984 H 0 0 0 0 0 0 -5.9757 -2.4010 -0.9513 H 0 0 0 0 0 0 5.0880 -3.6036 -0.0317 H 0 0 0 0 0 0 4.8980 -3.3402 1.6972 H 0 0 0 0 0 0 3.4809 -3.5552 0.6779 H 0 0 0 0 0 0 2.2642 3.7126 0.4538 H 0 0 0 0 0 0 2.4976 3.4326 -1.2764 H 0 0 0 0 0 0 0.9572 4.0434 -0.6848 H 0 0 0 0 0 0 1.9544 -1.3914 0.2325 N 0 3 0 0 0 0 1.6314 -2.3304 0.4196 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 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 13 2 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 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 46 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 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03859281 > -2.38 > 0.000163924 > 1 > ZINC03859281-469 $$$$ ZINC03859515 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.4770 7.8686 -3.8206 C 0 0 0 0 0 0 -3.3877 7.1570 -2.4659 C 0 0 0 0 0 0 -2.7716 5.7554 -2.5780 C 0 0 0 0 0 0 -2.6833 5.0424 -1.2213 C 0 0 0 0 0 0 -2.0706 3.6398 -1.3347 C 0 0 0 0 0 0 -1.9919 2.9231 0.0231 C 0 0 0 0 0 0 -1.4384 1.5784 -0.1026 N 0 0 0 0 0 0 -0.0927 1.2223 -0.1778 C 0 0 0 0 0 0 1.1078 2.0593 -0.1704 C 0 0 0 0 0 0 1.0792 3.2839 -0.0836 O 0 0 0 0 0 0 2.2519 1.3560 -0.2607 N 0 0 0 0 0 0 3.1067 1.8858 -0.2622 H 0 0 0 0 0 0 2.3834 0.0067 -0.3486 C 0 0 0 0 0 0 3.5059 -0.4892 -0.4217 O 0 0 0 0 0 0 1.2415 -0.7499 -0.3476 N 0 0 0 0 0 0 -0.0329 -0.1277 -0.2622 C 0 0 0 0 0 0 -1.3029 -0.6861 -0.2376 N 0 0 0 0 0 0 -2.0977 0.3886 -0.1590 C 0 0 0 0 0 0 -3.5141 0.3097 -0.1170 N 0 0 0 0 0 0 -4.3059 -0.4907 0.6910 C 0 0 0 0 0 0 -5.6076 -0.2370 0.3576 C 0 0 0 0 0 0 -5.5219 0.7267 -0.6833 C 0 0 0 0 0 0 -4.2724 1.0448 -0.9638 N 0 0 0 0 0 0 -6.6315 1.3783 -1.4503 C 0 0 0 0 0 0 -3.7463 -1.4255 1.7131 C 0 0 0 0 0 0 1.3276 -2.2083 -0.4381 C 0 0 0 0 0 0 -2.4900 7.9921 -4.2676 H 0 0 0 0 0 0 -4.0947 7.3069 -4.5220 H 0 0 0 0 0 0 -3.9175 8.8599 -3.7112 H 0 0 0 0 0 0 -4.3857 7.0855 -2.0312 H 0 0 0 0 0 0 -2.7958 7.7641 -1.7795 H 0 0 0 0 0 0 -1.7743 5.8303 -3.0141 H 0 0 0 0 0 0 -3.3645 5.1516 -3.2668 H 0 0 0 0 0 0 -3.6807 4.9663 -0.7856 H 0 0 0 0 0 0 -2.0881 5.6431 -0.5321 H 0 0 0 0 0 0 -1.0735 3.7137 -1.7701 H 0 0 0 0 0 0 -2.6641 3.0412 -2.0272 H 0 0 0 0 0 0 -2.9797 2.8653 0.4810 H 0 0 0 0 0 0 -1.3786 3.4930 0.7211 H 0 0 0 0 0 0 -6.4925 -0.6816 0.7878 H 0 0 0 0 0 0 -6.5693 2.4643 -1.3802 H 0 0 0 0 0 0 -6.5850 1.1092 -2.5055 H 0 0 0 0 0 0 -7.6066 1.0743 -1.0707 H 0 0 0 0 0 0 -3.0414 -0.9126 2.3675 H 0 0 0 0 0 0 -4.5373 -1.8457 2.3338 H 0 0 0 0 0 0 -3.2214 -2.2515 1.2324 H 0 0 0 0 0 0 1.8441 -2.5030 -1.3525 H 0 0 0 0 0 0 1.8848 -2.6096 0.4093 H 0 0 0 0 0 0 0.3475 -2.6853 -0.4458 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 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 18 1 0 0 0 7 8 1 0 0 0 8 16 2 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 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 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 26 49 1 0 0 0 M END > ZINC03859515 > -22.8497 > 7.42364e-05 > 1 > ZINC03859515-470 $$$$ ZINC03859515 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.4401 8.1226 -3.0848 C 0 0 0 0 0 0 -3.3002 7.2858 -1.8081 C 0 0 0 0 0 0 -2.7399 5.8834 -2.0837 C 0 0 0 0 0 0 -2.6003 5.0461 -0.8044 C 0 0 0 0 0 0 -2.0409 3.6440 -1.0791 C 0 0 0 0 0 0 -1.9084 2.8100 0.2029 C 0 0 0 0 0 0 -1.3781 1.4652 -0.0802 N 0 0 0 0 0 0 -0.0736 1.1014 -0.3098 C 0 0 0 0 0 0 1.1979 1.8865 -0.2960 C 0 0 0 0 0 0 1.2357 3.0731 0.0066 O 0 0 0 0 0 0 2.2843 1.1726 -0.6417 N 0 0 0 0 0 0 3.1622 1.6690 -0.6461 H 0 0 0 0 0 0 2.3390 -0.1360 -0.9894 C 0 0 0 0 0 0 3.4123 -0.6458 -1.2823 O 0 0 0 0 0 0 1.1705 -0.8478 -0.9987 N 0 0 0 0 0 0 -0.0465 -0.2045 -0.6522 C 0 0 0 0 0 0 -2.1304 0.3511 -0.2465 C 0 0 0 0 0 0 -3.5296 0.2100 -0.1828 N 0 0 0 0 0 0 -4.4210 0.4309 0.8578 C 0 0 0 0 0 0 -5.6607 0.1121 0.3798 C 0 0 0 0 0 0 -5.4311 -0.3324 -0.9506 C 0 0 0 0 0 0 -4.1470 -0.3015 -1.2662 N 0 0 0 0 0 0 -6.4293 -0.8150 -1.9598 C 0 0 0 0 0 0 -4.0355 0.9013 2.2251 C 0 0 0 0 0 0 1.1906 -2.2648 -1.3772 C 0 0 0 0 0 0 -2.4766 8.2607 -3.5765 H 0 0 0 0 0 0 -4.1159 7.6491 -3.7977 H 0 0 0 0 0 0 -3.8395 9.1120 -2.8592 H 0 0 0 0 0 0 -4.2749 7.2058 -1.3248 H 0 0 0 0 0 0 -2.6512 7.8112 -1.1059 H 0 0 0 0 0 0 -1.7674 5.9730 -2.5702 H 0 0 0 0 0 0 -3.3919 5.3670 -2.7899 H 0 0 0 0 0 0 -3.5744 4.9637 -0.3196 H 0 0 0 0 0 0 -1.9489 5.5676 -0.1011 H 0 0 0 0 0 0 -1.0692 3.7387 -1.5657 H 0 0 0 0 0 0 -2.6946 3.1299 -1.7859 H 0 0 0 0 0 0 -2.8801 2.7299 0.6842 H 0 0 0 0 0 0 -1.2471 3.3002 0.9195 H 0 0 0 0 0 0 -6.6024 0.1738 0.9080 H 0 0 0 0 0 0 -6.3720 -0.2318 -2.8792 H 0 0 0 0 0 0 -6.2566 -1.8603 -2.2161 H 0 0 0 0 0 0 -7.4477 -0.7314 -1.5799 H 0 0 0 0 0 0 -4.3569 1.9311 2.3843 H 0 0 0 0 0 0 -4.5173 0.2890 2.9882 H 0 0 0 0 0 0 -2.9605 0.8496 2.3943 H 0 0 0 0 0 0 1.8805 -2.8234 -0.7410 H 0 0 0 0 0 0 0.2157 -2.7443 -1.2973 H 0 0 0 0 0 0 1.5313 -2.3791 -2.4084 H 0 0 0 0 0 0 -1.3345 -0.6603 -0.6285 N 0 3 0 0 0 0 -1.7003 -1.5627 -0.9061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 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 17 1 0 0 0 7 8 1 0 0 0 8 16 2 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 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 49 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 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 23 40 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 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03859515 > -22.7033 > 6.6662e-05 > 1 > ZINC03859515-471 $$$$ ZINC03859676 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 10.9285 1.8815 -3.4638 C 0 0 0 0 0 0 9.7105 2.7543 -3.1489 C 0 0 0 0 0 0 8.7801 2.0010 -2.3912 O 0 0 0 0 0 0 7.6221 2.5816 -2.0099 C 0 0 0 0 0 0 7.3142 3.7431 -2.2727 O 0 0 0 0 0 0 6.7723 1.6669 -1.2400 C 0 0 0 0 0 0 5.5045 1.7733 -0.7170 C 0 0 0 0 0 0 5.1960 0.5640 -0.0123 C 0 0 0 0 0 0 4.0933 0.0772 0.7254 C 0 0 0 0 0 0 4.0929 -1.2095 1.3015 C 0 0 0 0 0 0 5.2299 -2.0406 1.1390 C 0 0 0 0 0 0 6.3445 -1.5841 0.4104 C 0 0 0 0 0 0 6.3208 -0.2986 -0.1545 C 0 0 0 0 0 0 7.2458 0.4042 -0.9032 N 0 0 0 0 0 0 8.1634 0.1001 -1.1918 H 0 0 0 0 0 0 2.9604 -1.5733 1.9943 O 0 0 0 0 0 0 2.9247 -2.8587 2.5966 C 0 0 0 0 0 0 4.6218 2.8790 -0.8076 N 0 0 0 0 0 0 4.2300 3.3028 -1.9242 N 0 0 0 0 0 0 4.2498 2.5135 -3.0583 N 0 0 2 0 0 0 4.4814 3.2217 -4.3172 C 0 0 0 0 0 0 3.1992 3.3245 -5.1576 C 0 0 0 0 0 0 2.5097 1.9549 -5.2909 C 0 0 0 0 0 0 2.1945 1.3682 -3.8998 C 0 0 2 0 0 0 1.5200 2.0604 -3.3927 H 0 0 0 0 0 0 3.4751 1.2628 -3.0490 C 0 0 0 0 0 0 1.4789 0.0148 -4.0010 C 0 0 0 0 0 0 10.6421 1.0008 -4.0389 H 0 0 0 0 0 0 11.6617 2.4377 -4.0480 H 0 0 0 0 0 0 11.4169 1.5443 -2.5493 H 0 0 0 0 0 0 9.2437 3.0972 -4.0736 H 0 0 0 0 0 0 10.0155 3.6389 -2.5876 H 0 0 0 0 0 0 3.2280 0.7105 0.8458 H 0 0 0 0 0 0 5.2695 -3.0320 1.5643 H 0 0 0 0 0 0 7.2079 -2.2196 0.2896 H 0 0 0 0 0 0 1.9703 -2.9902 3.1063 H 0 0 0 0 0 0 3.0122 -3.6504 1.8514 H 0 0 0 0 0 0 3.7141 -2.9720 3.3409 H 0 0 0 0 0 0 4.8883 4.2140 -4.1141 H 0 0 0 0 0 0 5.2476 2.6789 -4.8712 H 0 0 0 0 0 0 3.4303 3.7314 -6.1423 H 0 0 0 0 0 0 2.5147 4.0299 -4.6844 H 0 0 0 0 0 0 3.1530 1.2720 -5.8473 H 0 0 0 0 0 0 1.5921 2.0618 -5.8704 H 0 0 0 0 0 0 4.1180 0.4681 -3.4284 H 0 0 0 0 0 0 3.2103 0.9894 -2.0274 H 0 0 0 0 0 0 1.2314 -0.3718 -3.0117 H 0 0 0 0 0 0 0.5480 0.1025 -4.5617 H 0 0 0 0 0 0 2.1014 -0.7275 -4.5014 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 16 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 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 26 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 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 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 49 1 0 0 0 M END > ZINC03859676 > 24_R_26_23_27_25 > 13.9814 > 5.66215e-05 > 1 > 20_R_19_26_21 > 24_R_26_23_27_25 > 20_R_19_26_21 > 24_R_26_23_27_25 > ZINC03859676-472 $$$$ ZINC03862032 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0294 5.6951 3.0938 C 0 0 0 0 0 0 -0.8452 4.4411 3.4144 C 0 0 0 0 0 0 -0.6927 3.1854 2.9561 C 0 0 0 0 0 0 -1.5890 2.3362 3.7161 C 0 0 0 0 0 0 -1.9295 1.0286 3.6139 C 0 0 0 0 0 0 -1.5963 0.0634 2.5589 C 0 0 0 0 0 0 -1.8049 0.3678 1.1957 C 0 0 0 0 0 0 -1.4982 -0.5778 0.1980 C 0 0 0 0 0 0 -0.9897 -1.8406 0.5598 C 0 0 0 0 0 0 -0.7929 -2.1551 1.9169 C 0 0 0 0 0 0 -1.0996 -1.2077 2.9127 C 0 0 0 0 0 0 -0.6907 -2.7658 -0.3956 O 0 0 0 0 0 0 -2.2097 3.1883 4.7112 C 0 0 0 0 0 0 -2.9823 2.8466 5.6080 O 0 0 0 0 0 0 -1.8006 4.4509 4.4422 N 0 0 0 0 0 0 -2.2768 5.6789 5.1159 C 0 0 0 0 0 0 -1.6823 5.8150 6.5334 C 0 0 0 0 0 0 -2.1164 7.1348 7.1930 C 0 0 0 0 0 0 -3.6479 7.2737 7.2131 C 0 0 0 0 0 0 -4.2426 7.1368 5.8014 C 0 0 0 0 0 0 -3.8187 5.8101 5.1496 C 0 0 0 0 0 0 0.3405 2.7371 1.9889 C 0 0 0 0 0 0 0.9197 1.6541 2.0557 O 0 0 0 0 0 0 0.6104 3.6600 1.0506 O 0 0 0 0 0 0 1.5958 3.3821 0.0711 C 0 0 0 0 0 0 0.9893 5.4372 2.8055 H 0 0 0 0 0 0 -0.4855 6.2456 2.2707 H 0 0 0 0 0 0 0.0779 6.3613 3.9487 H 0 0 0 0 0 0 -2.6483 0.6490 4.3285 H 0 0 0 0 0 0 -2.2015 1.3309 0.9108 H 0 0 0 0 0 0 -1.6595 -0.3233 -0.8385 H 0 0 0 0 0 0 -0.4046 -3.1238 2.1951 H 0 0 0 0 0 0 -0.9420 -1.4584 3.9514 H 0 0 0 0 0 0 -0.8345 -2.4599 -1.2768 H 0 0 0 0 0 0 -1.9532 6.5419 4.5385 H 0 0 0 0 0 0 -2.0025 4.9769 7.1549 H 0 0 0 0 0 0 -0.5934 5.7682 6.4901 H 0 0 0 0 0 0 -1.6799 7.9759 6.6526 H 0 0 0 0 0 0 -1.7257 7.1872 8.2100 H 0 0 0 0 0 0 -3.9290 8.2355 7.6440 H 0 0 0 0 0 0 -4.0750 6.5094 7.8644 H 0 0 0 0 0 0 -3.9174 7.9739 5.1822 H 0 0 0 0 0 0 -5.3307 7.1949 5.8502 H 0 0 0 0 0 0 -4.2234 5.7501 4.1386 H 0 0 0 0 0 0 -4.2707 4.9931 5.7124 H 0 0 0 0 0 0 1.6881 4.2248 -0.6138 H 0 0 0 0 0 0 1.3282 2.4977 -0.5087 H 0 0 0 0 0 0 2.5678 3.2118 0.5361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 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 1 0 0 0 20 42 1 0 0 0 20 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 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03862032 > 45.363 > 7.95713e-05 > 1 > ZINC03862032-473 $$$$ ZINC03863326 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.8137 1.0597 2.0670 C 0 0 0 0 0 0 -4.6909 0.5646 0.6086 C 0 0 0 0 0 0 -4.6641 1.7945 -0.3547 C 0 0 0 0 0 0 -6.0363 -0.1271 0.2248 C 0 0 0 0 0 0 -3.4590 -0.3251 0.4699 N 0 0 0 0 0 0 -2.2207 0.2529 0.2928 C 0 0 0 0 0 0 -2.0037 1.4199 0.6259 O 0 0 0 0 0 0 -1.1599 -0.5769 -0.3124 C 0 0 0 0 0 0 -0.0305 -0.0947 -0.8947 C 0 0 0 0 0 0 0.3612 1.2883 -1.2249 C 0 0 0 0 0 0 -0.5327 2.2133 -1.8061 C 0 0 0 0 0 0 -0.1118 3.5209 -2.1148 C 0 0 0 0 0 0 1.2149 3.9352 -1.8574 C 0 0 0 0 0 0 2.1084 3.0022 -1.2833 C 0 0 0 0 0 0 1.6863 1.6950 -0.9734 C 0 0 0 0 0 0 1.6211 5.1941 -2.1559 N 0 0 0 0 0 0 0.8283 6.1944 -2.8644 C 0 0 0 0 0 0 1.7762 7.3457 -3.1957 C 0 0 0 0 0 0 2.8105 7.2717 -2.0826 C 0 0 0 0 0 0 2.9144 5.7731 -1.8047 C 0 0 0 0 0 0 -1.3426 -2.0246 -0.2177 C 0 0 0 0 0 0 -0.5149 -2.8615 -0.5773 O 0 0 0 0 0 0 -2.4968 -2.4416 0.2991 N 0 0 0 0 0 0 -3.5426 -1.6862 0.6534 C 0 0 0 0 0 0 -4.5072 -2.2796 1.1259 O 0 0 0 0 0 0 -3.9518 1.6541 2.3722 H 0 0 0 0 0 0 -5.6958 1.6872 2.2001 H 0 0 0 0 0 0 -4.9012 0.2263 2.7653 H 0 0 0 0 0 0 -4.4430 1.4984 -1.3807 H 0 0 0 0 0 0 -5.6206 2.3183 -0.3753 H 0 0 0 0 0 0 -3.9518 2.5664 -0.0668 H 0 0 0 0 0 0 -6.3855 -0.8335 0.9776 H 0 0 0 0 0 0 -6.8557 0.5874 0.1375 H 0 0 0 0 0 0 -5.9696 -0.6496 -0.7303 H 0 0 0 0 0 0 0.6761 -0.8215 -1.2718 H 0 0 0 0 0 0 -1.5529 1.9323 -2.0183 H 0 0 0 0 0 0 -0.8301 4.2001 -2.5464 H 0 0 0 0 0 0 3.1320 3.2722 -1.0753 H 0 0 0 0 0 0 2.3917 1.0046 -0.5349 H 0 0 0 0 0 0 0.3776 5.7866 -3.7704 H 0 0 0 0 0 0 0.0250 6.5371 -2.2103 H 0 0 0 0 0 0 1.2704 8.3101 -3.2501 H 0 0 0 0 0 0 2.2567 7.1607 -4.1574 H 0 0 0 0 0 0 2.4339 7.7840 -1.1962 H 0 0 0 0 0 0 3.7665 7.7212 -2.3524 H 0 0 0 0 0 0 3.1710 5.5872 -0.7606 H 0 0 0 0 0 0 3.6861 5.3211 -2.4297 H 0 0 0 0 0 0 -2.6100 -3.4363 0.4113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 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 20 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 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 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 M END > ZINC03863326 > 24.1796 > 0.000115032 > 1 > ZINC03863326-474 $$$$ ZINC03867651 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.6334 3.9357 2.0706 C 0 0 0 0 0 0 2.6774 3.1552 1.1966 C 0 0 0 0 0 0 3.1703 2.4273 0.0813 C 0 0 0 0 0 0 2.3054 1.7153 -0.7157 C 0 0 0 0 0 0 0.9806 1.7296 -0.4092 N 0 0 0 0 0 0 -0.1352 1.1401 -0.9807 C 0 0 0 0 0 0 -1.1994 1.5134 -0.2102 C 0 0 0 0 0 0 -0.7908 2.3457 0.8279 N 0 0 0 0 0 0 0.5300 2.4664 0.7084 C 0 0 0 0 0 0 1.3794 3.1585 1.4830 N 0 0 0 0 0 0 -2.6440 1.1358 -0.3773 C 0 0 0 0 0 0 -3.3343 1.0514 0.9087 N 0 0 0 0 0 0 -2.9908 0.1961 1.8761 C 0 0 0 0 0 0 -2.2647 -0.7930 1.7577 O 0 0 0 0 0 0 -3.6661 0.6284 3.1811 C 0 0 0 0 0 0 -4.6528 -0.4246 3.7432 C 0 0 0 0 0 0 -3.9453 -1.5938 4.4528 C 0 0 0 0 0 0 -2.9879 -1.0973 5.5521 C 0 0 0 0 0 0 -1.9626 -0.1099 4.9647 C 0 0 0 0 0 0 -2.6517 1.0743 4.2630 C 0 0 0 0 0 0 -2.2917 -2.2697 6.2560 C 0 0 0 0 0 0 -4.3883 1.7754 2.6679 N 0 0 0 0 0 0 -4.1367 2.0139 1.3789 C 0 0 0 0 0 0 -4.5980 2.9628 0.7495 O 0 0 0 0 0 0 2.7676 0.9156 -1.9183 C 0 0 0 0 0 0 4.3690 3.2678 2.5185 H 0 0 0 0 0 0 4.1572 4.6885 1.4819 H 0 0 0 0 0 0 3.1001 4.4434 2.8752 H 0 0 0 0 0 0 4.2335 2.4330 -0.1399 H 0 0 0 0 0 0 -0.0504 0.5135 -1.8531 H 0 0 0 0 0 0 -3.1408 1.8471 -1.0390 H 0 0 0 0 0 0 -2.7246 0.1664 -0.8705 H 0 0 0 0 0 0 -5.3313 0.0548 4.4497 H 0 0 0 0 0 0 -5.2817 -0.8200 2.9437 H 0 0 0 0 0 0 -3.3933 -2.1904 3.7249 H 0 0 0 0 0 0 -4.6928 -2.2610 4.8836 H 0 0 0 0 0 0 -3.5777 -0.5670 6.3019 H 0 0 0 0 0 0 -1.3099 -0.6277 4.2600 H 0 0 0 0 0 0 -1.3122 0.2680 5.7544 H 0 0 0 0 0 0 -1.8884 1.7192 3.8214 H 0 0 0 0 0 0 -3.1595 1.6814 5.0129 H 0 0 0 0 0 0 -1.6398 -1.9177 7.0561 H 0 0 0 0 0 0 -3.0182 -2.9505 6.7006 H 0 0 0 0 0 0 -1.6807 -2.8446 5.5590 H 0 0 0 0 0 0 -4.9424 2.3943 3.2359 H 0 0 0 0 0 0 2.2863 1.2842 -2.8245 H 0 0 0 0 0 0 3.8468 0.9870 -2.0527 H 0 0 0 0 0 0 2.5090 -0.1363 -1.7935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 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 4 25 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 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 23 24 2 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03867651 > -47.1968 > 6.7787e-05 > 1 > ZINC03867651-475 $$$$ ZINC03867651 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.4954 5.7456 -0.0464 C 0 0 0 0 0 0 2.7428 4.4359 -0.1460 C 0 0 0 0 0 0 3.4253 3.2408 -0.4982 C 0 0 0 0 0 0 2.7293 2.0570 -0.5851 C 0 0 0 0 0 0 1.3813 2.1051 -0.3204 N 0 0 0 0 0 0 0.4795 1.0572 -0.3378 C 0 0 0 0 0 0 -0.7248 1.6545 -0.0006 C 0 0 0 0 0 0 0.7920 3.2391 0.0001 C 0 0 0 0 0 0 1.4318 4.4031 0.0990 N 0 0 0 0 0 0 -2.0370 0.9284 0.1111 C 0 0 0 0 0 0 -2.6475 1.0132 1.4433 N 0 0 0 0 0 0 -2.8110 -0.0433 2.2453 C 0 0 0 0 0 0 -2.5013 -1.2040 1.9817 O 0 0 0 0 0 0 -3.4049 0.4274 3.5770 C 0 0 0 0 0 0 -4.8356 -0.1087 3.8276 C 0 0 0 0 0 0 -4.8524 -1.5787 4.2842 C 0 0 0 0 0 0 -3.9664 -1.7980 5.5242 C 0 0 0 0 0 0 -2.5270 -1.3264 5.2475 C 0 0 0 0 0 0 -2.4872 0.1442 4.7924 C 0 0 0 0 0 0 -3.9949 -3.2640 5.9766 C 0 0 0 0 0 0 -3.4389 1.8491 3.2923 N 0 0 0 0 0 0 -2.9881 2.1469 2.0740 C 0 0 0 0 0 0 -2.8823 3.2863 1.6207 O 0 0 0 0 0 0 3.3884 0.7384 -0.9533 C 0 0 0 0 0 0 4.2802 5.6804 0.7076 H 0 0 0 0 0 0 3.9543 5.9974 -1.0028 H 0 0 0 0 0 0 2.8277 6.5622 0.2320 H 0 0 0 0 0 0 4.4950 3.2666 -0.6978 H 0 0 0 0 0 0 0.7315 0.0301 -0.5708 H 0 0 0 0 0 0 -2.7496 1.3502 -0.5997 H 0 0 0 0 0 0 -1.9223 -0.1125 -0.1987 H 0 0 0 0 0 0 -5.3248 0.4986 4.5905 H 0 0 0 0 0 0 -5.4466 -0.0085 2.9287 H 0 0 0 0 0 0 -4.5194 -2.2267 3.4719 H 0 0 0 0 0 0 -5.8784 -1.8772 4.5047 H 0 0 0 0 0 0 -4.3703 -1.1964 6.3407 H 0 0 0 0 0 0 -2.0685 -1.9656 4.4915 H 0 0 0 0 0 0 -1.9205 -1.4436 6.1467 H 0 0 0 0 0 0 -1.4556 0.4189 4.5670 H 0 0 0 0 0 0 -2.7890 0.7743 5.6302 H 0 0 0 0 0 0 -3.3957 -3.4118 6.8758 H 0 0 0 0 0 0 -5.0112 -3.5862 6.2065 H 0 0 0 0 0 0 -3.6040 -3.9282 5.2048 H 0 0 0 0 0 0 -3.7666 2.5411 3.9491 H 0 0 0 0 0 0 2.9444 0.3264 -1.8604 H 0 0 0 0 0 0 4.4563 0.8657 -1.1341 H 0 0 0 0 0 0 3.2715 0.0116 -0.1485 H 0 0 0 0 0 0 -0.4944 3.0194 0.2062 N 0 3 0 0 0 0 -1.1906 3.7027 0.5016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 10 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 48 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 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 39 1 0 0 0 19 40 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 21 44 1 0 0 0 22 23 2 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03867651 > -14.5463 > 8.44143e-05 > 1 > ZINC03867651-476 $$$$ ZINC03882527 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.0630 0.3027 -0.6097 C 0 0 0 0 0 0 -4.7789 1.8304 -0.6804 C 0 0 1 0 0 0 -4.0461 2.1439 -2.0089 C 0 0 0 0 0 0 -4.9595 2.0747 -3.2389 C 0 0 0 0 0 0 -6.1305 3.0548 -3.0990 C 0 0 2 0 0 0 -5.7085 4.0582 -3.0140 H 0 0 0 0 0 0 -7.0200 2.7925 -1.8410 C 0 0 1 0 0 0 -6.0720 2.7272 -0.5817 C 0 0 1 0 0 0 -5.6792 3.7436 -0.5209 H 0 0 0 0 0 0 -6.7948 2.5183 0.7764 C 0 0 0 0 0 0 -5.8693 2.8098 1.9676 C 0 0 0 0 0 0 -4.5667 2.0401 1.8619 C 0 0 0 0 0 0 -4.1189 1.2803 2.8794 C 0 0 0 0 0 0 -3.8524 2.2289 0.5197 C 0 0 1 0 0 0 -3.6631 3.3015 0.4528 H 0 0 0 0 0 0 -2.4796 1.5623 0.4912 C 0 0 0 0 0 0 -1.3155 2.2235 0.3457 C 0 0 0 0 0 0 0.0156 1.6305 0.3145 C 0 0 0 0 0 0 1.1568 2.3017 0.1686 C 0 0 0 0 0 0 2.3309 1.3725 0.1837 C 0 0 0 0 0 0 1.7155 0.1073 0.3538 O 0 0 0 0 0 0 0.3711 0.2025 0.4361 C 0 0 0 0 0 0 -0.3923 -0.7482 0.5855 O 0 0 0 0 0 0 -7.9589 4.0211 -1.6829 C 0 0 0 0 0 0 -7.9103 1.5189 -1.9939 C 0 0 0 0 0 0 -8.9204 1.7086 -2.9622 O 0 0 0 0 0 0 -6.8808 3.0351 -4.3029 O 0 0 0 0 0 0 -5.5922 0.0148 0.2975 H 0 0 0 0 0 0 -5.6322 -0.0763 -1.4491 H 0 0 0 0 0 0 -4.1413 -0.2769 -0.6245 H 0 0 0 0 0 0 -3.6105 3.1428 -1.9589 H 0 0 0 0 0 0 -3.2063 1.4624 -2.1514 H 0 0 0 0 0 0 -4.3720 2.3220 -4.1236 H 0 0 0 0 0 0 -5.3194 1.0585 -3.3971 H 0 0 0 0 0 0 -7.6622 3.1694 0.8665 H 0 0 0 0 0 0 -7.1800 1.5028 0.8584 H 0 0 0 0 0 0 -5.6346 3.8744 2.0001 H 0 0 0 0 0 0 -6.3796 2.5768 2.9031 H 0 0 0 0 0 0 -3.1952 0.7235 2.8277 H 0 0 0 0 0 0 -4.6816 1.1978 3.7975 H 0 0 0 0 0 0 -2.4840 0.4891 0.6010 H 0 0 0 0 0 0 -1.3705 3.2969 0.2424 H 0 0 0 0 0 0 1.2592 3.3702 0.0537 H 0 0 0 0 0 0 3.0016 1.5983 1.0131 H 0 0 0 0 0 0 2.8823 1.4187 -0.7558 H 0 0 0 0 0 0 -8.4945 4.2442 -2.6060 H 0 0 0 0 0 0 -8.7239 3.8557 -0.9255 H 0 0 0 0 0 0 -7.4125 4.9251 -1.4154 H 0 0 0 0 0 0 -7.3407 0.6579 -2.3249 H 0 0 0 0 0 0 -8.3952 1.2460 -1.0577 H 0 0 0 0 0 0 -8.4842 2.1521 -3.6890 H 0 0 0 0 0 0 -6.3316 3.3486 -5.0074 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 8 1 0 0 0 2 14 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 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 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 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 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 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 22 1 0 0 0 18 19 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 22 23 2 0 0 0 24 46 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 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03882527 > 2_S_8_14_3_1 > 5_R_27_7_4_6 > 7_R_5_25_8_24 > 8_S_7_2_10_9 > 14_R_2_12_16_15 > 35.4463 > 0.000132362 > 1 > 2_S_8_14_3_1 > 5_R_27_7_4_6 > 7_R_5_25_8_24 > 8_S_7_2_10_9 > 14_R_2_12_16_15 > 2_S_8_14_3_1 > 5_R_27_7_4_6 > 7_R_5_25_8_24 > 8_S_7_2_10_9 > 14_R_2_12_16_15 > ZINC03882527-477 $$$$ ZINC03885465 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.5661 -2.3816 -0.2871 C 0 0 0 0 0 0 3.8314 -2.8165 -1.6004 C 0 0 0 0 0 0 4.5187 -1.9771 -2.5053 C 0 0 0 0 0 0 4.9611 -0.6999 -2.0700 C 0 0 0 0 0 0 4.7047 -0.2670 -0.7565 C 0 0 0 0 0 0 3.9938 -1.1042 0.1218 C 0 0 0 0 0 0 3.6421 -0.5360 1.7795 S 0 0 0 0 0 0 4.6652 0.4492 2.1596 O 0 0 0 0 0 0 3.3805 -1.7097 2.6256 O 0 0 0 0 0 0 2.1416 0.3168 1.5986 N 0 0 0 0 0 0 0.8815 -0.4400 1.4613 C 0 0 0 0 0 0 0.3965 -0.4672 0.0005 C 0 0 0 0 0 0 0.2923 0.9500 -0.5751 C 0 0 0 0 0 0 1.6438 1.6621 -0.4449 C 0 0 0 0 0 0 2.1330 1.6739 1.0155 C 0 0 0 0 0 0 5.6564 0.0805 -2.9092 N 0 0 0 0 0 0 4.7624 -2.3970 -3.7694 N 0 0 0 0 0 0 4.1339 -1.7403 -4.9178 C 0 0 0 0 0 0 5.0872 -1.6837 -6.1226 C 0 0 0 0 0 0 5.6131 -3.0826 -6.4738 C 0 0 0 0 0 0 6.2531 -3.7251 -5.2350 C 0 0 0 0 0 0 5.2755 -3.7380 -4.0483 C 0 0 0 0 0 0 3.0328 -3.0146 0.4070 H 0 0 0 0 0 0 3.4916 -3.7921 -1.9140 H 0 0 0 0 0 0 5.0336 0.7019 -0.4110 H 0 0 0 0 0 0 0.1272 0.0299 2.0934 H 0 0 0 0 0 0 1.0059 -1.4542 1.8428 H 0 0 0 0 0 0 -0.5734 -0.9628 -0.0557 H 0 0 0 0 0 0 1.0767 -1.0616 -0.6093 H 0 0 0 0 0 0 -0.0149 0.9119 -1.6207 H 0 0 0 0 0 0 -0.4754 1.5115 -0.0412 H 0 0 0 0 0 0 2.3779 1.1727 -1.0843 H 0 0 0 0 0 0 1.5607 2.6857 -0.8123 H 0 0 0 0 0 0 1.4777 2.3027 1.6192 H 0 0 0 0 0 0 3.1256 2.1210 1.0828 H 0 0 0 0 0 0 6.4292 0.5953 -2.5165 H 0 0 0 0 0 0 5.9105 -0.4604 -3.7295 H 0 0 0 0 0 0 3.2336 -2.2955 -5.1853 H 0 0 0 0 0 0 3.8019 -0.7338 -4.6572 H 0 0 0 0 0 0 5.9241 -1.0220 -5.8963 H 0 0 0 0 0 0 4.5751 -1.2489 -6.9816 H 0 0 0 0 0 0 6.3370 -3.0226 -7.2869 H 0 0 0 0 0 0 4.7915 -3.7061 -6.8283 H 0 0 0 0 0 0 7.1514 -3.1716 -4.9579 H 0 0 0 0 0 0 6.5756 -4.7415 -5.4631 H 0 0 0 0 0 0 5.7798 -4.1381 -3.1669 H 0 0 0 0 0 0 4.4374 -4.4034 -4.2614 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 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 21 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 46 1 0 0 0 22 47 1 0 0 0 M END > ZINC03885465 > -11.2761 > 0.000102702 > 1 > ZINC03885465-478 $$$$ ZINC03887465 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.3700 -2.4116 -0.3601 C 0 0 0 0 0 0 3.7147 -2.7789 -1.6757 C 0 0 0 0 0 0 4.5658 -1.9547 -2.4407 C 0 0 0 0 0 0 5.0790 -0.7585 -1.8786 C 0 0 0 0 0 0 4.7437 -0.3940 -0.5620 C 0 0 0 0 0 0 3.8789 -1.2162 0.1836 C 0 0 0 0 0 0 3.4275 -0.7311 1.8435 S 0 0 0 0 0 0 4.4941 0.1251 2.3831 O 0 0 0 0 0 0 2.9870 -1.9294 2.5727 O 0 0 0 0 0 0 2.0310 0.2700 1.6002 N 0 0 0 0 0 0 0.7267 -0.3533 1.3001 C 0 0 0 0 0 0 0.3760 -0.2362 -0.1943 C 0 0 0 0 0 0 0.4515 1.2197 -0.6691 C 0 0 0 0 0 0 1.8436 1.7892 -0.3719 C 0 0 0 0 0 0 2.1959 1.6576 1.1217 C 0 0 0 0 0 0 5.8919 0.0170 -2.6103 N 0 0 0 0 0 0 4.8922 -2.3145 -3.7005 N 0 0 0 0 0 0 4.1419 -1.7405 -4.8184 C 0 0 0 0 0 0 4.3018 -2.4602 -6.1694 C 0 0 0 0 0 0 3.9009 -3.9449 -6.1392 C 0 0 0 0 0 0 5.0451 -4.8691 -5.6964 C 0 0 0 0 0 0 5.4875 -4.6723 -4.2390 C 0 0 0 0 0 0 5.9878 -3.2524 -3.9320 C 0 0 0 0 0 0 2.7155 -3.0335 0.2330 H 0 0 0 0 0 0 3.3211 -3.6903 -2.0997 H 0 0 0 0 0 0 5.1224 0.5143 -0.1173 H 0 0 0 0 0 0 -0.0375 0.1423 1.8998 H 0 0 0 0 0 0 0.7258 -1.3981 1.6132 H 0 0 0 0 0 0 -0.6252 -0.6320 -0.3690 H 0 0 0 0 0 0 1.0527 -0.8508 -0.7877 H 0 0 0 0 0 0 0.2389 1.2808 -1.7368 H 0 0 0 0 0 0 -0.3085 1.8151 -0.1616 H 0 0 0 0 0 0 2.5866 1.2752 -0.9810 H 0 0 0 0 0 0 1.8863 2.8381 -0.6679 H 0 0 0 0 0 0 1.5460 2.3039 1.7126 H 0 0 0 0 0 0 3.2137 2.0032 1.3066 H 0 0 0 0 0 0 6.6592 0.4670 -2.1353 H 0 0 0 0 0 0 6.1589 -0.4615 -3.4631 H 0 0 0 0 0 0 3.0842 -1.7273 -4.5498 H 0 0 0 0 0 0 4.4328 -0.6953 -4.9329 H 0 0 0 0 0 0 5.3140 -2.3417 -6.5571 H 0 0 0 0 0 0 3.6595 -1.9476 -6.8864 H 0 0 0 0 0 0 3.5995 -4.2417 -7.1444 H 0 0 0 0 0 0 3.0238 -4.0896 -5.5071 H 0 0 0 0 0 0 5.9010 -4.7320 -6.3585 H 0 0 0 0 0 0 4.7314 -5.9053 -5.8275 H 0 0 0 0 0 0 6.3001 -5.3717 -4.0398 H 0 0 0 0 0 0 4.6852 -4.9520 -3.5565 H 0 0 0 0 0 0 6.6430 -2.8899 -4.7248 H 0 0 0 0 0 0 6.6060 -3.2862 -3.0329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 23 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 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 49 1 0 0 0 23 50 1 0 0 0 M END > ZINC03887465 > -9.76664 > 8.0527e-05 > 1 > ZINC03887465-479 $$$$ ZINC03890020 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.2317 -2.0658 -4.5402 C 0 0 0 0 0 0 4.1580 -1.4114 -5.2008 O 0 0 0 0 0 0 3.2561 -0.7129 -4.4244 C 0 0 0 0 0 0 3.3425 -0.5755 -3.0172 C 0 0 0 0 0 0 2.3655 0.1503 -2.2999 C 0 0 0 0 0 0 1.2974 0.7531 -3.0027 C 0 0 0 0 0 0 1.2062 0.6251 -4.4005 C 0 0 0 0 0 0 2.1816 -0.1053 -5.1005 C 0 0 0 0 0 0 2.1044 -0.2421 -6.4518 O 0 0 0 0 0 0 2.4765 0.2695 -0.7744 C 0 0 2 0 0 0 1.4683 -0.6315 -0.0023 C 0 0 1 0 0 0 0.1115 0.0775 0.1773 C 0 0 0 0 0 0 -1.1404 -0.7786 0.2391 C 0 0 0 0 0 0 -1.0945 -1.9319 -0.7681 C 0 0 0 0 0 0 0.0964 -2.8569 -0.4997 C 0 0 0 0 0 0 1.4243 -2.0995 -0.4860 C 0 0 0 0 0 0 2.4609 -2.6955 -0.7749 O 0 0 0 0 0 0 0.0297 1.3463 0.2979 N 0 0 0 0 0 0 1.1646 2.1690 0.2223 C 0 0 0 0 0 0 2.3364 1.7119 -0.2925 C 0 0 0 0 0 0 3.5363 2.5863 -0.3551 C 0 0 0 0 0 0 4.6291 2.2049 -0.7720 O 0 0 0 0 0 0 3.4208 4.0208 0.1661 C 0 0 0 0 0 0 1.9865 4.5569 0.0426 C 0 0 0 0 0 0 0.9750 3.6025 0.6940 C 0 0 0 0 0 0 5.8452 -2.5855 -5.2760 H 0 0 0 0 0 0 5.8735 -1.3528 -4.0207 H 0 0 0 0 0 0 4.8687 -2.8097 -3.8293 H 0 0 0 0 0 0 4.1493 -1.0312 -2.4640 H 0 0 0 0 0 0 0.5395 1.3188 -2.4808 H 0 0 0 0 0 0 0.3903 1.0860 -4.9374 H 0 0 0 0 0 0 2.8512 -0.7539 -6.7328 H 0 0 0 0 0 0 3.4726 -0.0738 -0.4892 H 0 0 0 0 0 0 -1.2573 -1.1598 1.2541 H 0 0 0 0 0 0 -2.0132 -0.1544 0.0400 H 0 0 0 0 0 0 -1.0383 -1.5388 -1.7854 H 0 0 0 0 0 0 -2.0204 -2.5049 -0.7133 H 0 0 0 0 0 0 0.1461 -3.6353 -1.2617 H 0 0 0 0 0 0 -0.0211 -3.3603 0.4600 H 0 0 0 0 0 0 1.8633 -0.7089 1.0104 H 0 0 0 0 0 0 4.1126 4.6568 -0.3865 H 0 0 0 0 0 0 3.7401 4.0311 1.2081 H 0 0 0 0 0 0 1.7381 4.6861 -1.0124 H 0 0 0 0 0 0 1.9149 5.5450 0.4977 H 0 0 0 0 0 0 -0.0423 3.9321 0.4760 H 0 0 0 0 0 0 1.0848 3.6223 1.7791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 18 2 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 38 1 0 0 0 15 39 1 0 0 0 16 17 2 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 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 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03890020 > 10_S_20_5_11_33 > 20.9831 > 7.18134e-05 > 1 > 10_S_20_5_11_33 > 11_S_16_12_10_40 > 10_S_20_5_11_33 > 11_S_16_12_10_40 > ZINC03890020-480 $$$$ ZINC03891013 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.5436 -4.5337 -1.2526 C 0 0 0 0 0 0 6.3542 -5.0106 -0.6426 O 0 0 0 0 0 0 5.2844 -4.1477 -0.5231 C 0 0 0 0 0 0 5.2865 -2.8228 -1.0242 C 0 0 0 0 0 0 4.1593 -1.9966 -0.8683 C 0 0 0 0 0 0 3.0138 -2.4710 -0.1986 C 0 0 0 0 0 0 3.0043 -3.7936 0.2871 C 0 0 0 0 0 0 4.1330 -4.6380 0.1347 C 0 0 0 0 0 0 4.1818 -5.9380 0.5954 O 0 0 0 0 0 0 3.0538 -6.4582 1.2817 C 0 0 0 0 0 0 1.8044 -1.6445 -0.0388 C 0 0 0 0 0 0 1.6554 -0.3896 0.4646 C 0 0 0 0 0 0 2.7377 0.3783 1.0962 C 0 0 0 0 0 0 3.8855 -0.0156 1.2853 O 0 0 0 0 0 0 2.4336 1.6107 1.5014 N 0 0 0 0 0 0 1.2487 2.2213 1.4324 C 0 0 0 0 0 0 1.1763 3.3708 1.8590 O 0 0 0 0 0 0 0.1980 1.5283 0.9001 N 0 0 0 0 0 0 0.3238 0.2474 0.4223 C 0 0 0 0 0 0 -0.6465 -0.3612 -0.0437 O 0 0 0 0 0 0 -1.1464 2.1899 0.8348 C 0 0 0 0 0 0 -1.1870 3.4250 -0.1005 C 0 0 0 0 0 0 -2.6185 3.9737 -0.2206 C 0 0 0 0 0 0 -3.2104 4.2959 1.1620 C 0 0 0 0 0 0 -3.1771 3.0677 2.0874 C 0 0 0 0 0 0 -1.7499 2.5120 2.2255 C 0 0 0 0 0 0 7.3731 -4.2533 -2.2928 H 0 0 0 0 0 0 7.9571 -3.6828 -0.7096 H 0 0 0 0 0 0 8.2929 -5.3251 -1.2440 H 0 0 0 0 0 0 6.1438 -2.4134 -1.5346 H 0 0 0 0 0 0 4.1854 -0.9912 -1.2617 H 0 0 0 0 0 0 2.1129 -4.1445 0.7827 H 0 0 0 0 0 0 3.2614 -7.4840 1.5858 H 0 0 0 0 0 0 2.8364 -5.8851 2.1839 H 0 0 0 0 0 0 2.1712 -6.4772 0.6410 H 0 0 0 0 0 0 0.9313 -2.1191 -0.4652 H 0 0 0 0 0 0 3.1812 2.1408 1.9196 H 0 0 0 0 0 0 -1.8804 1.5162 0.3928 H 0 0 0 0 0 0 -0.5426 4.2245 0.2650 H 0 0 0 0 0 0 -0.8175 3.1582 -1.0914 H 0 0 0 0 0 0 -3.2511 3.2446 -0.7290 H 0 0 0 0 0 0 -2.6214 4.8690 -0.8434 H 0 0 0 0 0 0 -4.2359 4.6512 1.0534 H 0 0 0 0 0 0 -2.6490 5.1126 1.6185 H 0 0 0 0 0 0 -3.8372 2.2939 1.6930 H 0 0 0 0 0 0 -3.5684 3.3328 3.0703 H 0 0 0 0 0 0 -1.7697 1.6136 2.8437 H 0 0 0 0 0 0 -1.1471 3.2440 2.7630 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 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 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 19 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 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 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 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 M END > ZINC03891013 > 4.02852 > 6.32076e-05 > 1 > ZINC03891013-481 $$$$ ZINC03891015 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.4096 -6.3725 -0.4488 C 0 0 0 0 0 0 6.3351 -5.0221 -0.8784 O 0 0 0 0 0 0 5.1773 -4.3144 -0.6287 C 0 0 0 0 0 0 4.0427 -4.8680 0.0138 C 0 0 0 0 0 0 2.8952 -4.0865 0.2393 C 0 0 0 0 0 0 2.8547 -2.7406 -0.1699 C 0 0 0 0 0 0 3.9779 -2.1928 -0.8253 C 0 0 0 0 0 0 5.1462 -2.9639 -1.0448 C 0 0 0 0 0 0 6.2759 -2.4690 -1.6628 O 0 0 0 0 0 0 6.3909 -1.0628 -1.8197 C 0 0 0 0 0 0 1.6211 -1.9665 0.0610 C 0 0 0 0 0 0 1.4334 -0.7186 0.5695 C 0 0 0 0 0 0 0.0753 -0.1686 0.5688 C 0 0 0 0 0 0 -0.9245 -0.7740 0.1835 O 0 0 0 0 0 0 -0.0659 1.0838 0.9990 N 0 0 0 0 0 0 0.8927 1.9001 1.4424 C 0 0 0 0 0 0 0.5631 3.0379 1.7668 O 0 0 0 0 0 0 2.1691 1.4157 1.5124 N 0 0 0 0 0 0 2.4929 0.1264 1.1650 C 0 0 0 0 0 0 3.6331 -0.3056 1.3509 O 0 0 0 0 0 0 3.2568 2.3197 2.0130 C 0 0 0 0 0 0 3.0924 2.7228 3.4998 C 0 0 0 0 0 0 4.3038 3.5373 3.9833 C 0 0 0 0 0 0 4.5436 4.7662 3.0898 C 0 0 0 0 0 0 4.7149 4.3637 1.6151 C 0 0 0 0 0 0 3.5052 3.5578 1.1136 C 0 0 0 0 0 0 6.2986 -6.4536 0.6333 H 0 0 0 0 0 0 5.6550 -6.9890 -0.9390 H 0 0 0 0 0 0 7.3866 -6.7784 -0.7106 H 0 0 0 0 0 0 4.0275 -5.8939 0.3461 H 0 0 0 0 0 0 2.0420 -4.5299 0.7322 H 0 0 0 0 0 0 3.9290 -1.1675 -1.1543 H 0 0 0 0 0 0 6.2461 -0.5398 -0.8728 H 0 0 0 0 0 0 7.3915 -0.8228 -2.1790 H 0 0 0 0 0 0 5.6786 -0.6861 -2.5544 H 0 0 0 0 0 0 0.7486 -2.4764 -0.3247 H 0 0 0 0 0 0 -0.9979 1.4656 0.9777 H 0 0 0 0 0 0 4.2184 1.8068 1.9910 H 0 0 0 0 0 0 2.1922 3.3179 3.6540 H 0 0 0 0 0 0 2.9850 1.8320 4.1201 H 0 0 0 0 0 0 5.1939 2.9065 3.9852 H 0 0 0 0 0 0 4.1499 3.8531 5.0158 H 0 0 0 0 0 0 5.4265 5.3074 3.4320 H 0 0 0 0 0 0 3.7039 5.4564 3.1850 H 0 0 0 0 0 0 5.6250 3.7732 1.5000 H 0 0 0 0 0 0 4.8477 5.2547 1.0003 H 0 0 0 0 0 0 3.6803 3.2451 0.0835 H 0 0 0 0 0 0 2.6393 4.2193 1.0930 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 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 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 19 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 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 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 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 M END > ZINC03891015 > 4.06689 > 8.83586e-05 > 1 > ZINC03891015-482 $$$$ ZINC03891047 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.9778 2.6320 3.8933 C 0 0 0 0 0 0 4.0078 1.7826 3.1005 C 0 0 0 0 0 0 4.0210 0.2806 3.4292 C 0 0 1 0 0 0 2.6350 -0.3647 3.1429 C 0 0 2 0 0 0 2.7867 -1.4192 2.9036 H 0 0 0 0 0 0 1.9821 0.2696 1.9135 C 0 0 0 0 0 0 2.3024 1.5301 1.5211 C 0 0 0 0 0 0 3.2170 2.3077 2.2448 N 0 0 0 0 0 0 1.6712 2.2065 0.3137 C 0 0 0 0 0 0 0.3232 1.5732 -0.0601 C 0 0 0 0 0 0 0.4325 0.0440 -0.1510 C 0 0 0 0 0 0 1.0313 -0.5550 1.1235 C 0 0 0 0 0 0 0.7226 -1.7069 1.4251 O 0 0 0 0 0 0 1.7640 -0.3428 4.3980 C 0 0 0 0 0 0 0.9799 0.7854 4.7272 C 0 0 0 0 0 0 0.1926 0.7932 5.8954 C 0 0 0 0 0 0 0.1823 -0.3294 6.7589 C 0 0 0 0 0 0 0.9734 -1.4458 6.4271 C 0 0 0 0 0 0 1.7577 -1.4591 5.2600 C 0 0 0 0 0 0 0.9669 -2.5175 7.2652 O 0 0 0 0 0 0 -0.5516 -0.4163 7.9241 O 0 0 0 0 0 0 -1.3814 0.6831 8.2696 C 0 0 0 0 0 0 5.1424 -0.4534 2.6628 C 0 0 0 0 0 0 5.7619 0.0413 1.7186 O 0 0 0 0 0 0 5.3548 -1.6880 3.1455 O 0 0 0 0 0 0 6.3400 -2.5073 2.5403 C 0 0 0 0 0 0 6.0043 2.3792 3.6276 H 0 0 0 0 0 0 4.8218 3.6910 3.6847 H 0 0 0 0 0 0 4.8398 2.4693 4.9621 H 0 0 0 0 0 0 4.2556 0.1567 4.4864 H 0 0 0 0 0 0 2.3683 2.1263 -0.5216 H 0 0 0 0 0 0 1.5423 3.2717 0.5121 H 0 0 0 0 0 0 -0.0312 1.9812 -1.0070 H 0 0 0 0 0 0 -0.4248 1.8393 0.6887 H 0 0 0 0 0 0 -0.5488 -0.3977 -0.3258 H 0 0 0 0 0 0 1.0660 -0.2407 -0.9910 H 0 0 0 0 0 0 0.9780 1.6573 4.0883 H 0 0 0 0 0 0 -0.3925 1.6744 6.1073 H 0 0 0 0 0 0 2.3516 -2.3324 5.0322 H 0 0 0 0 0 0 0.3686 -2.3305 7.9759 H 0 0 0 0 0 0 -0.7959 1.5895 8.4294 H 0 0 0 0 0 0 -2.1355 0.8698 7.5037 H 0 0 0 0 0 0 -1.9048 0.4613 9.1996 H 0 0 0 0 0 0 7.3247 -2.0423 2.6030 H 0 0 0 0 0 0 6.3848 -3.4712 3.0470 H 0 0 0 0 0 0 6.1054 -2.6847 1.4899 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 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 2 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 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 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 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03891047 > 4_S_6_14_3_5 > 13.779 > 9.87458e-05 > 1 > 3_R_23_2_4_30 > 4_S_6_14_3_5 > 3_R_23_2_4_30 > 4_S_6_14_3_5 > ZINC03891047-483 $$$$ ZINC03891048 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5292 2.7574 -4.6978 C 0 0 0 0 0 0 -0.4529 2.3559 -3.6183 C 0 0 0 0 0 0 -1.9385 2.4784 -3.9957 C 0 0 2 0 0 0 -2.8146 2.7307 -2.7355 C 0 0 1 0 0 0 -3.8142 2.3335 -2.9234 H 0 0 0 0 0 0 -2.2649 1.9688 -1.5283 C 0 0 0 0 0 0 -0.9536 1.6219 -1.4557 C 0 0 0 0 0 0 -0.0495 1.9763 -2.4666 N 0 0 0 0 0 0 -0.3593 0.8753 -0.2711 C 0 0 0 0 0 0 -1.2135 1.0342 0.9950 C 0 0 0 0 0 0 -2.6927 0.7354 0.7101 C 0 0 0 0 0 0 -3.2193 1.5646 -0.4634 C 0 0 0 0 0 0 -4.4185 1.8371 -0.4909 O 0 0 0 0 0 0 -2.9983 4.2293 -2.5016 C 0 0 0 0 0 0 -2.0448 4.9814 -1.7796 C 0 0 0 0 0 0 -2.2239 6.3651 -1.5845 C 0 0 0 0 0 0 -3.3607 7.0214 -2.1162 C 0 0 0 0 0 0 -4.3012 6.2655 -2.8416 C 0 0 0 0 0 0 -4.1281 4.8834 -3.0352 C 0 0 0 0 0 0 -5.3864 6.9030 -3.3581 O 0 0 0 0 0 0 -3.6230 8.3694 -1.9814 O 0 0 0 0 0 0 -2.7068 9.1521 -1.2302 C 0 0 0 0 0 0 -2.4268 1.2351 -4.7697 C 0 0 0 0 0 0 -1.7930 0.1798 -4.8380 O 0 0 0 0 0 0 -3.6191 1.4424 -5.3511 O 0 0 0 0 0 0 -4.2221 0.3920 -6.0865 C 0 0 0 0 0 0 0.3039 3.7591 -5.0633 H 0 0 0 0 0 0 1.5488 2.7547 -4.3110 H 0 0 0 0 0 0 0.4786 2.0578 -5.5322 H 0 0 0 0 0 0 -2.0566 3.3181 -4.6806 H 0 0 0 0 0 0 -0.2801 -0.1787 -0.5409 H 0 0 0 0 0 0 0.6565 1.2273 -0.0841 H 0 0 0 0 0 0 -0.8422 0.3760 1.7809 H 0 0 0 0 0 0 -1.1161 2.0525 1.3752 H 0 0 0 0 0 0 -3.2992 0.9408 1.5924 H 0 0 0 0 0 0 -2.8259 -0.3191 0.4684 H 0 0 0 0 0 0 -1.1649 4.5044 -1.3716 H 0 0 0 0 0 0 -1.4725 6.9002 -1.0253 H 0 0 0 0 0 0 -4.8696 4.3311 -3.5943 H 0 0 0 0 0 0 -5.3380 7.8153 -3.1063 H 0 0 0 0 0 0 -1.7154 9.1514 -1.6853 H 0 0 0 0 0 0 -3.0545 10.1847 -1.2006 H 0 0 0 0 0 0 -2.6324 8.8001 -0.2003 H 0 0 0 0 0 0 -5.1797 0.7216 -6.4891 H 0 0 0 0 0 0 -3.5880 0.0868 -6.9200 H 0 0 0 0 0 0 -4.4003 -0.4754 -5.4494 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 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 2 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 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 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 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03891048 > 4_R_6_14_3_5 > 13.779 > 9.65238e-05 > 1 > 3_S_23_2_4_30 > 4_R_6_14_3_5 > 3_S_23_2_4_30 > 4_R_6_14_3_5 > ZINC03891048-484 $$$$ ZINC03892116 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.4841 2.1126 -4.8456 C 0 0 0 0 0 0 -0.4233 2.1570 -3.6345 C 0 0 0 0 0 0 -1.8420 2.6934 -3.8886 C 0 0 1 0 0 0 -2.8571 2.1383 -2.8465 C 0 0 2 0 0 0 -3.6308 2.8928 -2.6939 H 0 0 0 0 0 0 -2.1968 1.9251 -1.4853 C 0 0 0 0 0 0 -0.8553 1.7474 -1.3709 C 0 0 0 0 0 0 -0.0208 1.7384 -2.4967 N 0 0 0 0 0 0 -0.1551 1.5595 -0.0328 C 0 0 0 0 0 0 -0.9701 2.1356 1.1348 C 0 0 0 0 0 0 -2.4323 1.6702 1.0784 C 0 0 0 0 0 0 -3.0613 1.9882 -0.2788 C 0 0 0 0 0 0 -4.2566 2.2802 -0.3169 O 0 0 0 0 0 0 -3.5716 0.8957 -3.3749 C 0 0 0 0 0 0 -2.8833 -0.3312 -3.5024 C 0 0 0 0 0 0 -3.5479 -1.4674 -3.9981 C 0 0 0 0 0 0 -4.9027 -1.3812 -4.3623 C 0 0 0 0 0 0 -5.6118 -0.1716 -4.2364 C 0 0 0 0 0 0 -4.9337 0.9702 -3.7421 C 0 0 0 0 0 0 -6.9388 -0.1925 -4.6144 O 0 0 0 0 0 0 -7.7055 0.9854 -4.4106 C 0 0 0 0 0 0 -5.5588 -2.4718 -4.8427 O 0 0 0 0 0 0 -1.8601 4.2372 -3.9093 C 0 0 0 0 0 0 -0.9321 4.9374 -3.4991 O 0 0 0 0 0 0 -3.0047 4.7196 -4.4207 O 0 0 0 0 0 0 -3.1895 6.1227 -4.4955 C 0 0 0 0 0 0 0.7629 3.1231 -5.1446 H 0 0 0 0 0 0 1.3965 1.5586 -4.6226 H 0 0 0 0 0 0 -0.0171 1.6233 -5.6806 H 0 0 0 0 0 0 -2.1575 2.3816 -4.8843 H 0 0 0 0 0 0 0.0072 0.4911 0.1157 H 0 0 0 0 0 0 0.8320 2.0239 -0.0641 H 0 0 0 0 0 0 -0.5193 1.8446 2.0838 H 0 0 0 0 0 0 -0.9350 3.2258 1.0997 H 0 0 0 0 0 0 -3.0155 2.1490 1.8652 H 0 0 0 0 0 0 -2.4954 0.5943 1.2412 H 0 0 0 0 0 0 -1.8429 -0.4118 -3.2214 H 0 0 0 0 0 0 -3.0219 -2.4056 -4.0970 H 0 0 0 0 0 0 -5.4464 1.9131 -3.6317 H 0 0 0 0 0 0 -7.7182 1.2768 -3.3593 H 0 0 0 0 0 0 -7.3289 1.8144 -5.0112 H 0 0 0 0 0 0 -8.7363 0.8014 -4.7135 H 0 0 0 0 0 0 -6.4562 -2.2208 -5.0158 H 0 0 0 0 0 0 -4.1630 6.3476 -4.9307 H 0 0 0 0 0 0 -3.1472 6.5734 -3.5030 H 0 0 0 0 0 0 -2.4221 6.5833 -5.1192 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 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 2 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03892116 > 4_S_6_14_3_5 > 13.2 > 8.56853e-05 > 1 > 3_R_23_2_4_30 > 4_S_6_14_3_5 > 3_R_23_2_4_30 > 4_S_6_14_3_5 > ZINC03892116-485 $$$$ ZINC03892117 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2058 -3.2469 4.1255 C 0 0 0 0 0 0 0.8886 -2.1853 3.2883 C 0 0 0 0 0 0 2.1578 -1.5635 3.8898 C 0 0 2 0 0 0 2.3574 -0.1021 3.3887 C 0 0 1 0 0 0 3.4279 0.1114 3.3986 H 0 0 0 0 0 0 1.8958 0.0472 1.9400 C 0 0 0 0 0 0 0.9857 -0.8051 1.4005 C 0 0 0 0 0 0 0.3991 -1.8255 2.1644 N 0 0 0 0 0 0 0.4982 -0.6927 -0.0363 C 0 0 0 0 0 0 0.7174 0.7145 -0.6114 C 0 0 0 0 0 0 2.1526 1.2020 -0.3627 C 0 0 0 0 0 0 2.5253 1.1131 1.1187 C 0 0 0 0 0 0 3.3466 1.9150 1.5634 O 0 0 0 0 0 0 1.7163 0.9076 4.3409 C 0 0 0 0 0 0 0.3114 1.0302 4.4252 C 0 0 0 0 0 0 -0.2671 1.9563 5.3119 C 0 0 0 0 0 0 0.5569 2.7674 6.1108 C 0 0 0 0 0 0 1.9594 2.6723 6.0359 C 0 0 0 0 0 0 2.5343 1.7315 5.1460 C 0 0 0 0 0 0 2.6794 3.5186 6.8541 O 0 0 0 0 0 0 4.0929 3.5301 6.7166 C 0 0 0 0 0 0 0.0121 3.6682 6.9726 O 0 0 0 0 0 0 3.3520 -2.4736 3.5417 C 0 0 0 0 0 0 4.1655 -2.1929 2.6591 O 0 0 0 0 0 0 3.4043 -3.5788 4.3045 O 0 0 0 0 0 0 4.4494 -4.5122 4.0926 C 0 0 0 0 0 0 0.3173 -3.0345 5.1887 H 0 0 0 0 0 0 -0.8597 -3.2859 3.8968 H 0 0 0 0 0 0 0.6380 -4.2254 3.9169 H 0 0 0 0 0 0 2.0803 -1.5564 4.9769 H 0 0 0 0 0 0 -0.5588 -0.9580 -0.0899 H 0 0 0 0 0 0 1.0366 -1.4293 -0.6342 H 0 0 0 0 0 0 0.4988 0.7199 -1.6794 H 0 0 0 0 0 0 0.0141 1.4101 -0.1502 H 0 0 0 0 0 0 2.8618 0.5986 -0.9291 H 0 0 0 0 0 0 2.2681 2.2328 -0.6984 H 0 0 0 0 0 0 -0.3341 0.4187 3.8112 H 0 0 0 0 0 0 -1.3412 2.0489 5.3776 H 0 0 0 0 0 0 3.6056 1.6342 5.0616 H 0 0 0 0 0 0 4.5273 2.5675 6.9897 H 0 0 0 0 0 0 4.3934 3.7870 5.6996 H 0 0 0 0 0 0 4.5140 4.2820 7.3839 H 0 0 0 0 0 0 0.7216 4.1276 7.4014 H 0 0 0 0 0 0 5.4235 -4.0486 4.2547 H 0 0 0 0 0 0 4.3495 -5.3472 4.7858 H 0 0 0 0 0 0 4.4174 -4.9068 3.0761 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 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 2 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03892117 > 4_R_6_14_3_5 > 12.123 > 0.00010184 > 1 > 3_S_23_2_4_30 > 4_R_6_14_3_5 > 3_S_23_2_4_30 > 4_R_6_14_3_5 > ZINC03892117-486 $$$$ ZINC03893542 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.1354 -6.3344 0.7616 C 0 0 0 0 0 0 -1.0739 -4.8371 0.5380 C 0 0 0 0 0 0 -0.4601 -4.3202 -0.6165 C 0 0 0 0 0 0 -0.3946 -2.9291 -0.8311 C 0 0 0 0 0 0 -0.9411 -2.0371 0.1312 C 0 0 0 0 0 0 -1.5951 -2.5560 1.2876 C 0 0 0 0 0 0 -1.6400 -3.9557 1.4777 C 0 0 0 0 0 0 -2.2235 -1.6892 2.3092 N 0 3 0 0 0 0 -2.2061 -2.0721 3.4747 O 0 0 0 0 0 0 -2.7584 -0.6440 1.9486 O 0 5 0 0 0 0 -0.8606 -0.6355 -0.0813 N 0 0 0 0 0 0 0.2428 0.1118 0.0628 C 0 0 0 0 0 0 1.3679 -0.3646 0.2049 O 0 0 0 0 0 0 0.0457 1.6378 0.0090 C 0 0 2 0 0 0 0.9273 2.3695 -1.0373 C 0 0 0 0 0 0 0.7709 3.8456 -0.5952 C 0 0 0 0 0 0 -0.1813 3.7392 0.6264 C 0 0 2 0 0 0 0.2738 2.4352 1.3272 C 0 0 0 0 0 0 -0.6095 1.9705 2.5263 C 0 0 0 0 0 0 1.7365 2.4573 1.8555 C 0 0 0 0 0 0 -1.5194 3.2680 0.0431 C 0 0 0 0 0 0 -2.5430 3.9358 -0.0752 O 0 0 0 0 0 0 -1.3096 1.9945 -0.3063 O 0 0 0 0 0 0 -0.2759 5.0067 1.4925 C 0 0 0 0 0 0 0.2660 -2.4242 -2.1046 C 0 0 0 0 0 0 -2.0210 -6.7516 0.2817 H 0 0 0 0 0 0 -0.2555 -6.8258 0.3450 H 0 0 0 0 0 0 -1.1775 -6.5705 1.8254 H 0 0 0 0 0 0 -0.0344 -4.9976 -1.3434 H 0 0 0 0 0 0 -2.1232 -4.3528 2.3592 H 0 0 0 0 0 0 -1.7255 -0.1083 -0.0772 H 0 0 0 0 0 0 1.9674 2.0427 -0.9978 H 0 0 0 0 0 0 0.5677 2.2031 -2.0536 H 0 0 0 0 0 0 0.3458 4.4613 -1.3904 H 0 0 0 0 0 0 1.7298 4.2893 -0.3275 H 0 0 0 0 0 0 -0.2835 0.9983 2.8978 H 0 0 0 0 0 0 -0.5352 2.6695 3.3597 H 0 0 0 0 0 0 -1.6697 1.8685 2.2947 H 0 0 0 0 0 0 2.4834 2.7401 1.1169 H 0 0 0 0 0 0 1.8387 3.1527 2.6887 H 0 0 0 0 0 0 2.0301 1.4734 2.2234 H 0 0 0 0 0 0 0.6841 5.2513 1.9460 H 0 0 0 0 0 0 -0.5896 5.8633 0.8951 H 0 0 0 0 0 0 -1.0043 4.8857 2.2949 H 0 0 0 0 0 0 1.2707 -2.0595 -1.8894 H 0 0 0 0 0 0 0.3494 -3.2163 -2.8489 H 0 0 0 0 0 0 -0.3092 -1.6133 -2.5514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 25 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 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 24 42 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 25 47 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03893542 > 14_S_23_12_18_15 > 17_R_21_18_16_24 > 66.5306 > 0.000103968 > 1 > 14_S_23_12_18_15 > 17_R_21_18_16_24 > 14_S_23_12_18_15 > 17_R_21_18_16_24 > ZINC03893542-487 $$$$ ZINC03897191 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.4467 0.0615 1.5228 C 0 0 0 0 0 0 -1.1574 0.8746 1.2262 C 0 0 1 0 0 0 -0.5560 0.3848 -0.1221 C 0 0 0 0 0 0 -1.4509 0.6991 -1.3344 C 0 0 0 0 0 0 -1.7612 2.2001 -1.4182 C 0 0 2 0 0 0 -0.8435 2.7507 -1.6290 H 0 0 0 0 0 0 -2.3897 2.7199 -0.1141 C 0 0 0 0 0 0 -1.5335 2.3965 1.1347 C 0 0 2 0 0 0 -2.1520 2.6287 2.0035 H 0 0 0 0 0 0 -0.3223 3.3594 1.2248 C 0 0 0 0 0 0 0.5954 3.0753 2.4246 C 0 0 0 0 0 0 1.0718 1.6192 2.3557 C 0 0 2 0 0 0 1.5009 1.5346 1.3596 H 0 0 0 0 0 0 -0.1727 0.6817 2.4295 C 0 0 2 0 0 0 -0.7767 0.9965 3.2721 H 0 0 0 0 0 0 0.2466 -0.7677 2.7806 C 0 0 0 0 0 0 1.0302 -0.8912 4.1215 C 0 0 0 0 0 0 1.7570 0.4138 4.5889 C 0 0 2 0 0 0 2.2175 1.1995 3.3347 C 0 0 2 0 0 0 3.1749 2.2568 3.8921 C 0 0 0 0 0 0 3.9429 1.5118 5.0022 C 0 0 0 0 0 0 3.0822 0.2823 5.4166 C 0 0 2 0 0 0 2.8730 0.3817 6.4830 H 0 0 0 0 0 0 3.8019 -1.0634 5.3225 C 0 0 0 0 0 0 4.8254 -1.4201 4.5458 C 0 0 0 0 0 0 5.1540 -2.8100 4.8459 C 0 0 0 0 0 0 6.0436 -3.4769 4.3249 O 0 0 0 0 0 0 4.3114 -3.2335 5.8105 O 0 0 0 0 0 0 3.4057 -2.2145 6.2030 C 0 0 0 0 0 0 3.0663 0.3568 2.5624 O 0 0 0 0 0 0 0.8125 1.2307 5.5232 C 0 0 0 0 0 0 -2.6612 2.4313 -2.4789 O 0 0 0 0 0 0 -2.2718 -1.0125 1.4769 H 0 0 0 0 0 0 -2.8466 0.2870 2.5118 H 0 0 0 0 0 0 -3.2484 0.2584 0.8141 H 0 0 0 0 0 0 -0.3697 -0.6887 -0.0814 H 0 0 0 0 0 0 0.4122 0.8426 -0.3100 H 0 0 0 0 0 0 -0.9515 0.3689 -2.2457 H 0 0 0 0 0 0 -2.3766 0.1259 -1.2768 H 0 0 0 0 0 0 -2.5503 3.7962 -0.1873 H 0 0 0 0 0 0 -3.3866 2.2949 0.0004 H 0 0 0 0 0 0 0.2699 3.3020 0.3117 H 0 0 0 0 0 0 -0.6772 4.3892 1.2836 H 0 0 0 0 0 0 0.0754 3.2713 3.3625 H 0 0 0 0 0 0 1.4429 3.7595 2.3853 H 0 0 0 0 0 0 -0.6105 -1.4362 2.8316 H 0 0 0 0 0 0 0.8696 -1.1516 1.9718 H 0 0 0 0 0 0 1.7410 -1.6997 3.9619 H 0 0 0 0 0 0 0.3639 -1.2449 4.9082 H 0 0 0 0 0 0 3.8383 2.6838 3.1391 H 0 0 0 0 0 0 2.6192 3.0853 4.3311 H 0 0 0 0 0 0 4.9264 1.2228 4.6355 H 0 0 0 0 0 0 4.1185 2.1725 5.8516 H 0 0 0 0 0 0 5.3361 -0.8316 3.8000 H 0 0 0 0 0 0 3.5357 -1.9638 7.2559 H 0 0 0 0 0 0 2.3738 -2.5189 6.0295 H 0 0 0 0 0 0 3.3709 0.8433 1.8135 H 0 0 0 0 0 0 -0.1016 1.5898 5.0689 H 0 0 0 0 0 0 0.5091 0.6290 6.3803 H 0 0 0 0 0 0 1.3022 2.1150 5.9301 H 0 0 0 0 0 0 -2.2541 2.1691 -3.2909 H 0 0 0 0 0 0 1 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 14 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 32 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 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 11 45 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 30 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 23 1 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC03897191 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_S_19_22_17_31 > 19_S_30_18_12_20 > 22_R_18_24_21_23 > 60.0253 > 0.000106186 > 1 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_S_19_22_17_31 > 19_S_30_18_12_20 > 22_R_18_24_21_23 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_S_19_22_17_31 > 19_S_30_18_12_20 > 22_R_18_24_21_23 > ZINC03897191-488 $$$$ ZINC03897196 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -2.6633 4.2200 1.5810 C 0 0 0 0 0 0 -1.8283 4.6423 0.3416 C 0 0 2 0 0 0 -1.3701 6.1176 0.5178 C 0 0 0 0 0 0 -2.5258 7.1399 0.4797 C 0 0 0 0 0 0 -3.3983 7.0009 -0.7785 C 0 0 2 0 0 0 -4.2813 7.6345 -0.6799 H 0 0 0 0 0 0 -3.8427 5.5456 -1.0091 C 0 0 0 0 0 0 -2.6472 4.5707 -0.9892 C 0 0 2 0 0 0 -1.9845 4.9100 -1.7881 H 0 0 0 0 0 0 -3.0482 3.1326 -1.3832 C 0 0 0 0 0 0 -1.8156 2.2191 -1.5001 C 0 0 0 0 0 0 -1.0079 2.2530 -0.1967 C 0 0 2 0 0 0 -1.6488 1.8674 0.5942 H 0 0 0 0 0 0 -0.5896 3.7060 0.1561 C 0 0 2 0 0 0 -0.0589 4.1135 -0.7033 H 0 0 0 0 0 0 0.4490 3.6696 1.2990 C 0 0 0 0 0 0 1.7653 2.9776 0.8612 C 0 0 0 0 0 0 1.6026 1.8489 -0.2003 C 0 0 2 0 0 0 0.1811 1.3053 -0.1884 C 0 0 0 0 0 0 0.1437 -0.0008 0.0911 C 0 0 0 0 0 0 1.4855 -0.4657 0.2881 C 0 0 0 0 0 0 2.3449 0.5593 0.1703 C 0 0 0 0 0 0 3.7845 0.4247 0.3469 C 0 0 0 0 0 0 4.6831 1.4103 0.2962 C 0 0 0 0 0 0 6.0091 0.8461 0.5229 C 0 0 0 0 0 0 7.0687 1.4648 0.5460 O 0 0 0 0 0 0 5.8635 -0.4772 0.7038 O 0 0 0 0 0 0 4.5040 -0.8694 0.6160 C 0 0 0 0 0 0 1.9943 2.2989 -1.6249 C 0 0 0 0 0 0 -2.6747 7.4538 -1.9053 O 0 0 0 0 0 0 -2.0668 4.2651 2.4917 H 0 0 0 0 0 0 -3.5265 4.8617 1.7430 H 0 0 0 0 0 0 -3.0582 3.2096 1.5049 H 0 0 0 0 0 0 -0.6595 6.3727 -0.2698 H 0 0 0 0 0 0 -0.8344 6.2452 1.4575 H 0 0 0 0 0 0 -2.1246 8.1512 0.5513 H 0 0 0 0 0 0 -3.1515 7.0186 1.3635 H 0 0 0 0 0 0 -4.3639 5.4759 -1.9647 H 0 0 0 0 0 0 -4.5727 5.2576 -0.2531 H 0 0 0 0 0 0 -3.5734 3.1453 -2.3389 H 0 0 0 0 0 0 -3.7512 2.7225 -0.6582 H 0 0 0 0 0 0 -1.1901 2.5416 -2.3337 H 0 0 0 0 0 0 -2.1303 1.1995 -1.7246 H 0 0 0 0 0 0 0.0257 3.1342 2.1497 H 0 0 0 0 0 0 0.6894 4.6677 1.6604 H 0 0 0 0 0 0 2.2521 2.5888 1.7566 H 0 0 0 0 0 0 2.4469 3.7350 0.4728 H 0 0 0 0 0 0 -0.7533 -0.5795 0.2558 H 0 0 0 0 0 0 1.7473 -1.4848 0.5312 H 0 0 0 0 0 0 4.5108 2.4608 0.1241 H 0 0 0 0 0 0 4.1677 -1.3176 1.5513 H 0 0 0 0 0 0 4.3550 -1.5771 -0.2000 H 0 0 0 0 0 0 1.3828 3.1238 -1.9847 H 0 0 0 0 0 0 3.0319 2.6252 -1.6787 H 0 0 0 0 0 0 1.8749 1.4825 -2.3382 H 0 0 0 0 0 0 -2.4270 8.3557 -1.7702 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 8 1 0 0 0 2 14 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 6 1 0 0 0 5 7 1 0 0 0 5 30 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 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 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 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 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 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 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03897196 > 2_S_14_8_3_1 > 5_R_30_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_R_22_19_17_29 > 42.4791 > 0.000123216 > 1 > 2_S_14_8_3_1 > 5_R_30_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_R_22_19_17_29 > 2_S_14_8_3_1 > 5_R_30_7_4_6 > 8_S_2_7_10_9 > 12_R_19_14_11_13 > 14_S_2_12_16_15 > 18_R_22_19_17_29 > ZINC03897196-489 $$$$ ZINC03901422 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4434 0.7641 -0.4922 C 0 0 0 0 0 0 1.1798 1.5729 -0.2556 C 0 0 0 0 0 0 1.2983 3.0917 0.0152 C 0 0 1 0 0 0 0.0316 3.6729 0.7156 C 0 0 1 0 0 0 -0.0561 4.6961 0.3470 H 0 0 0 0 0 0 -1.2239 2.9355 0.2665 C 0 0 0 0 0 0 -1.1685 1.6723 -0.2239 C 0 0 0 0 0 0 0.0481 0.9880 -0.3529 N 0 0 0 0 0 0 -2.4028 0.9081 -0.6891 C 0 0 0 0 0 0 -3.5795 1.8225 -1.1052 C 0 0 0 0 0 0 -3.7922 2.8992 -0.0153 C 0 0 0 0 0 0 -2.5128 3.6680 0.3262 C 0 0 0 0 0 0 -2.6031 4.8578 0.6317 O 0 0 0 0 0 0 -3.2949 2.4686 -2.4806 C 0 0 0 0 0 0 -4.8610 0.9769 -1.2284 C 0 0 0 0 0 0 0.1256 3.7478 2.2429 C 0 0 0 0 0 0 0.2661 2.5733 3.0148 C 0 0 0 0 0 0 0.3563 2.6546 4.4162 C 0 0 0 0 0 0 0.2965 3.9083 5.0490 C 0 0 0 0 0 0 0.1435 5.0913 4.3013 C 0 0 0 0 0 0 0.0605 5.0018 2.8900 C 0 0 0 0 0 0 0.0862 6.2704 5.0158 O 0 0 0 0 0 0 -0.1768 7.4676 4.2985 C 0 0 0 0 0 0 0.3792 4.0030 6.4037 O 0 0 0 0 0 0 2.6164 3.6044 0.6390 C 0 0 0 0 0 0 3.3956 2.8914 1.2732 O 0 0 0 0 0 0 2.7865 4.9209 0.4351 O 0 0 0 0 0 0 3.9140 5.5640 1.0036 C 0 0 0 0 0 0 2.2204 -0.1329 -1.0709 H 0 0 0 0 0 0 3.1827 1.3424 -1.0459 H 0 0 0 0 0 0 2.8754 0.4508 0.4584 H 0 0 0 0 0 0 1.2966 3.5242 -0.9853 H 0 0 0 0 0 0 -2.1326 0.2382 -1.5075 H 0 0 0 0 0 0 -2.7039 0.2647 0.1392 H 0 0 0 0 0 0 -4.5592 3.6097 -0.3242 H 0 0 0 0 0 0 -4.1478 2.4364 0.9054 H 0 0 0 0 0 0 -3.1897 1.7113 -3.2586 H 0 0 0 0 0 0 -4.1060 3.1325 -2.7823 H 0 0 0 0 0 0 -2.3766 3.0563 -2.4841 H 0 0 0 0 0 0 -5.1171 0.4959 -0.2834 H 0 0 0 0 0 0 -5.7151 1.5875 -1.5241 H 0 0 0 0 0 0 -4.7484 0.1885 -1.9740 H 0 0 0 0 0 0 0.3108 1.6038 2.5398 H 0 0 0 0 0 0 0.4702 1.7573 5.0064 H 0 0 0 0 0 0 -0.0614 5.8867 2.2849 H 0 0 0 0 0 0 0.6239 7.6928 3.5928 H 0 0 0 0 0 0 -1.1258 7.4121 3.7628 H 0 0 0 0 0 0 -0.2423 8.3005 4.9985 H 0 0 0 0 0 0 0.3107 4.9189 6.6368 H 0 0 0 0 0 0 4.8412 5.1286 0.6286 H 0 0 0 0 0 0 3.9066 6.6236 0.7486 H 0 0 0 0 0 0 3.9027 5.4747 2.0909 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 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 14 1 0 0 0 10 15 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 14 37 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 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 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 25 26 2 0 0 0 25 27 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 > ZINC03901422 > 4_R_6_16_3_5 > 24.8644 > 8.07395e-05 > 1 > 3_R_25_2_4_32 > 4_R_6_16_3_5 > 3_R_25_2_4_32 > 4_R_6_16_3_5 > ZINC03901422-490 $$$$ ZINC03901422 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.5618 0.6995 -0.8032 C 0 0 0 0 0 0 1.4486 1.6291 -0.3450 C 0 0 0 0 0 0 1.6305 2.8873 0.1563 C 0 0 0 0 0 0 0.4126 3.7251 0.5743 C 0 0 1 0 0 0 0.6049 4.7583 0.2798 H 0 0 0 0 0 0 -0.8238 3.2868 -0.2561 C 0 0 1 0 0 0 -0.8974 1.7580 -0.3655 C 0 0 0 0 0 0 0.1662 1.0569 -0.4277 N 0 0 0 0 0 0 -2.2594 1.0710 -0.3895 C 0 0 0 0 0 0 -3.4626 1.9797 -0.7349 C 0 0 0 0 0 0 -3.4384 3.2241 0.1769 C 0 0 0 0 0 0 -2.1346 4.0177 0.0941 C 0 0 0 0 0 0 -2.1468 5.2366 0.2667 O 0 0 0 0 0 0 -3.4589 2.3673 -2.2336 C 0 0 0 0 0 0 -4.7652 1.2029 -0.4577 C 0 0 0 0 0 0 0.1618 3.7162 2.0887 C 0 0 0 0 0 0 0.2306 2.5169 2.8332 C 0 0 0 0 0 0 -0.0069 2.5283 4.2196 C 0 0 0 0 0 0 -0.3174 3.7368 4.8662 C 0 0 0 0 0 0 -0.3944 4.9440 4.1469 C 0 0 0 0 0 0 -0.1455 4.9249 2.7528 C 0 0 0 0 0 0 -0.7149 6.0750 4.8695 O 0 0 0 0 0 0 -0.8987 7.2878 4.1534 C 0 0 0 0 0 0 -0.5557 3.7624 6.2053 O 0 0 0 0 0 0 2.9707 3.5516 0.2336 C 0 0 0 0 0 0 3.9777 3.1842 -0.3740 O 0 0 0 0 0 0 2.9641 4.6399 1.0275 O 0 0 0 0 0 0 4.1630 5.3693 1.2235 C 0 0 0 0 0 0 2.1805 -0.2962 -1.0327 H 0 0 0 0 0 0 3.0389 1.0872 -1.7036 H 0 0 0 0 0 0 3.3199 0.5901 -0.0271 H 0 0 0 0 0 0 -0.6177 3.6158 -1.2744 H 0 0 0 0 0 0 -2.2152 0.2319 -1.0860 H 0 0 0 0 0 0 -2.4066 0.6270 0.5963 H 0 0 0 0 0 0 -4.2653 3.8910 -0.0693 H 0 0 0 0 0 0 -3.5756 2.9318 1.2184 H 0 0 0 0 0 0 -3.5278 1.4838 -2.8699 H 0 0 0 0 0 0 -4.3081 3.0069 -2.4785 H 0 0 0 0 0 0 -2.5581 2.9024 -2.5337 H 0 0 0 0 0 0 -4.8404 0.9018 0.5882 H 0 0 0 0 0 0 -5.6461 1.8052 -0.6847 H 0 0 0 0 0 0 -4.8267 0.2960 -1.0611 H 0 0 0 0 0 0 0.4663 1.5785 2.3521 H 0 0 0 0 0 0 0.0477 1.6114 4.7881 H 0 0 0 0 0 0 -0.1982 5.8306 2.1682 H 0 0 0 0 0 0 0.0240 7.6061 3.6664 H 0 0 0 0 0 0 -1.6882 7.1950 3.4060 H 0 0 0 0 0 0 -1.1930 8.0753 4.8471 H 0 0 0 0 0 0 -0.7417 4.6585 6.4519 H 0 0 0 0 0 0 4.5368 5.7644 0.2780 H 0 0 0 0 0 0 3.9822 6.2072 1.8965 H 0 0 0 0 0 0 4.9340 4.7368 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 32 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 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 25 26 2 0 0 0 25 27 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 > ZINC03901422 > 4_S_3_16_6_5 > 6_S_12_7_4_32 > 37.4512 > 0.000135357 > 1 > 4_S_3_16_6_5 > 6_S_12_7_4_32 > 4_S_3_16_6_5 > 6_S_12_7_4_32 > ZINC03901422-491 $$$$ ZINC03901422 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4601 0.9835 -1.3037 C 0 0 0 0 0 0 1.5140 1.6899 -0.6610 C 0 0 0 0 0 0 1.7528 3.1301 -0.1621 C 0 0 1 0 0 0 0.4514 3.8200 0.3516 C 0 0 1 0 0 0 0.5682 4.8729 0.0904 H 0 0 0 0 0 0 -0.7734 3.3058 -0.4441 C 0 0 1 0 0 0 -0.8076 1.7708 -0.4445 C 0 0 0 0 0 0 0.2574 1.0823 -0.5620 N 0 0 0 0 0 0 -2.1449 1.0545 -0.2850 C 0 0 0 0 0 0 -3.3936 1.8826 -0.6651 C 0 0 0 0 0 0 -3.3690 3.2146 0.1114 C 0 0 0 0 0 0 -2.0926 4.0279 -0.1033 C 0 0 0 0 0 0 -2.1302 5.2563 -0.0268 O 0 0 0 0 0 0 -3.4721 2.1120 -2.1939 C 0 0 0 0 0 0 -4.6536 1.1005 -0.2440 C 0 0 0 0 0 0 0.2319 3.7955 1.8758 C 0 0 0 0 0 0 0.3406 2.5958 2.6159 C 0 0 0 0 0 0 0.1242 2.5954 4.0055 C 0 0 0 0 0 0 -0.2098 3.7924 4.6614 C 0 0 0 0 0 0 -0.3300 4.9994 3.9478 C 0 0 0 0 0 0 -0.1011 4.9923 2.5501 C 0 0 0 0 0 0 -0.6705 6.1185 4.6797 O 0 0 0 0 0 0 -0.8879 7.3316 3.9734 C 0 0 0 0 0 0 -0.4289 3.8074 6.0040 O 0 0 0 0 0 0 2.9641 3.2895 0.7840 C 0 0 0 0 0 0 3.5657 2.3316 1.2719 O 0 0 0 0 0 0 3.2735 4.5781 0.9980 O 0 0 0 0 0 0 4.3271 4.8896 1.8920 C 0 0 0 0 0 0 -0.5923 3.5792 -1.4833 H 0 0 0 0 0 0 2.2621 -0.0122 -1.6740 H 0 0 0 0 0 0 3.4528 1.3804 -1.4580 H 0 0 0 0 0 0 2.0376 3.6626 -1.0697 H 0 0 0 0 0 0 -2.1199 0.1330 -0.8693 H 0 0 0 0 0 0 -2.2147 0.7400 0.7576 H 0 0 0 0 0 0 -4.2237 3.8318 -0.1666 H 0 0 0 0 0 0 -3.4570 3.0278 1.1822 H 0 0 0 0 0 0 -3.5315 1.1649 -2.7322 H 0 0 0 0 0 0 -4.3573 2.6906 -2.4618 H 0 0 0 0 0 0 -2.6086 2.6465 -2.5897 H 0 0 0 0 0 0 -4.6675 0.9065 0.8295 H 0 0 0 0 0 0 -5.5647 1.6499 -0.4852 H 0 0 0 0 0 0 -4.7125 0.1348 -0.7483 H 0 0 0 0 0 0 0.6059 1.6680 2.1286 H 0 0 0 0 0 0 0.2163 1.6783 4.5687 H 0 0 0 0 0 0 -0.1907 5.8989 1.9715 H 0 0 0 0 0 0 0.0218 7.6714 3.4766 H 0 0 0 0 0 0 -1.6850 7.2271 3.2357 H 0 0 0 0 0 0 -1.1891 8.1088 4.6756 H 0 0 0 0 0 0 -0.6355 4.6969 6.2572 H 0 0 0 0 0 0 5.2687 4.4582 1.5498 H 0 0 0 0 0 0 4.4507 5.9702 1.9601 H 0 0 0 0 0 0 4.1119 4.5073 2.8909 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 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 25 26 2 0 0 0 25 27 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 > ZINC03901422 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > 30.6453 > 8.12082e-05 > 1 > 3_R_25_2_4_32 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > 3_R_25_2_4_32 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > ZINC03901422-492 $$$$ ZINC03901422 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.3659 1.1289 -1.4069 C 0 0 0 0 0 0 1.4235 1.8038 -0.7260 C 0 0 0 0 0 0 1.6477 3.2382 -0.2043 C 0 0 1 0 0 0 0.3471 3.8922 0.3564 C 0 0 1 0 0 0 0.4370 4.9522 0.1137 H 0 0 0 0 0 0 -0.8879 3.3700 -0.4180 C 0 0 1 0 0 0 -0.8929 1.8349 -0.4487 C 0 0 0 0 0 0 0.1817 1.1699 -0.6073 N 0 0 0 0 0 0 -2.2116 1.0895 -0.2696 C 0 0 0 0 0 0 -3.4854 1.9005 -0.6009 C 0 0 0 0 0 0 -3.4660 3.2170 0.2016 C 0 0 0 0 0 0 -2.2113 4.0593 -0.0290 C 0 0 0 0 0 0 -2.2704 5.2849 0.0733 O 0 0 0 0 0 0 -3.6078 2.1584 -2.1222 C 0 0 0 0 0 0 -4.7189 1.0856 -0.1637 C 0 0 0 0 0 0 0.1677 3.8333 1.8849 C 0 0 0 0 0 0 0.3184 2.6215 2.5974 C 0 0 0 0 0 0 0.1381 2.5894 3.9919 C 0 0 0 0 0 0 -0.2015 3.7664 4.6802 C 0 0 0 0 0 0 -0.3631 4.9848 3.9946 C 0 0 0 0 0 0 -0.1705 5.0097 2.5916 C 0 0 0 0 0 0 -0.7058 6.0823 4.7575 O 0 0 0 0 0 0 -0.9645 7.3046 4.0817 C 0 0 0 0 0 0 -0.3860 3.7505 6.0280 O 0 0 0 0 0 0 2.8798 3.4026 0.7136 C 0 0 0 0 0 0 3.5120 2.4472 1.1664 O 0 0 0 0 0 0 3.1701 4.6924 0.9457 O 0 0 0 0 0 0 4.2403 5.0068 1.8187 C 0 0 0 0 0 0 -0.7391 3.6674 -1.4557 H 0 0 0 0 0 0 2.1774 0.1370 -1.7921 H 0 0 0 0 0 0 3.3465 1.5481 -1.5785 H 0 0 0 0 0 0 1.8986 3.7941 -1.1079 H 0 0 0 0 0 0 -2.1843 0.1805 -0.8730 H 0 0 0 0 0 0 -2.2484 0.7531 0.7678 H 0 0 0 0 0 0 -4.3393 3.8228 -0.0419 H 0 0 0 0 0 0 -3.5226 3.0074 1.2703 H 0 0 0 0 0 0 -3.6631 1.2212 -2.6779 H 0 0 0 0 0 0 -4.5106 2.7248 -2.3556 H 0 0 0 0 0 0 -2.7653 2.7175 -2.5290 H 0 0 0 0 0 0 -4.7012 0.8702 0.9057 H 0 0 0 0 0 0 -5.6463 1.6218 -0.3703 H 0 0 0 0 0 0 -4.7724 0.1292 -0.6858 H 0 0 0 0 0 0 0.5887 1.7090 2.0849 H 0 0 0 0 0 0 0.2623 1.6633 4.5338 H 0 0 0 0 0 0 -0.2923 5.9257 2.0340 H 0 0 0 0 0 0 -0.0746 7.6719 3.5688 H 0 0 0 0 0 0 -1.7784 7.1991 3.3626 H 0 0 0 0 0 0 -1.2622 8.0617 4.8070 H 0 0 0 0 0 0 -0.6028 4.6307 6.3043 H 0 0 0 0 0 0 5.1808 4.6008 1.4438 H 0 0 0 0 0 0 4.3450 6.0881 1.9054 H 0 0 0 0 0 0 4.0585 4.6006 2.8147 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 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 25 26 2 0 0 0 25 27 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 > ZINC03901422 > 4_R_16_3_6_5 > 30.6453 > 6.25435e-05 > 1 > 3_R_25_2_4_32 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > 3_R_25_2_4_32 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > ZINC03901422-493 $$$$ ZINC03903523 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -5.3514 0.6993 0.4911 C 0 0 0 0 0 0 -3.8401 0.6341 0.1874 C 0 0 2 0 0 0 -3.0179 0.9715 1.4545 C 0 0 0 0 0 0 -1.5037 1.0638 1.2252 C 0 0 0 0 0 0 -0.7426 0.6480 2.1020 O 0 0 0 0 0 0 -1.0166 1.7726 -0.0606 C 0 0 2 0 0 0 -1.1092 2.8394 0.1355 H 0 0 0 0 0 0 -1.8931 1.3974 -1.2965 C 0 0 1 0 0 0 -1.6987 0.3405 -1.4885 H 0 0 0 0 0 0 -3.4251 1.5105 -1.0335 C 0 0 2 0 0 0 -3.9315 1.1006 -1.9085 H 0 0 0 0 0 0 -3.8960 2.9777 -0.9273 C 0 0 0 0 0 0 -3.5714 3.7029 0.0149 O 0 0 0 0 0 0 -4.6593 3.3533 -1.9621 O 0 0 0 0 0 0 -5.1155 4.6919 -2.0336 C 0 0 0 0 0 0 -1.4899 2.1087 -2.5952 C 0 0 0 0 0 0 -1.5052 1.3946 -3.8099 C 0 0 0 0 0 0 -1.1479 2.0254 -5.0168 C 0 0 0 0 0 0 -0.7683 3.3882 -5.0430 C 0 0 0 0 0 0 -0.7571 4.0988 -3.8196 C 0 0 0 0 0 0 -1.1120 3.4696 -2.6113 C 0 0 0 0 0 0 -0.4257 3.9974 -6.2090 N 0 0 0 0 0 0 -0.1158 3.2534 -7.4277 C 0 0 0 0 0 0 -0.3217 5.4481 -6.3462 C 0 0 0 0 0 0 0.4798 1.4832 -0.2849 C 0 0 0 0 0 0 0.8745 0.5372 -0.9707 O 0 0 0 0 0 0 1.2769 2.3753 0.3261 O 0 0 0 0 0 0 2.6809 2.2239 0.2196 C 0 0 0 0 0 0 -3.6221 -0.7253 -0.1599 O 0 0 0 0 0 0 -5.6558 1.6904 0.8300 H 0 0 0 0 0 0 -5.9449 0.4600 -0.3928 H 0 0 0 0 0 0 -5.6362 -0.0007 1.2775 H 0 0 0 0 0 0 -3.2067 0.2388 2.2389 H 0 0 0 0 0 0 -3.3361 1.9325 1.8586 H 0 0 0 0 0 0 -5.7184 4.8316 -2.9307 H 0 0 0 0 0 0 -5.7288 4.9414 -1.1668 H 0 0 0 0 0 0 -4.2744 5.3853 -2.0769 H 0 0 0 0 0 0 -1.7917 0.3529 -3.8245 H 0 0 0 0 0 0 -1.1813 1.4406 -5.9228 H 0 0 0 0 0 0 -0.4660 5.1369 -3.7842 H 0 0 0 0 0 0 -1.0944 4.0500 -1.7011 H 0 0 0 0 0 0 -1.0317 2.8928 -7.8975 H 0 0 0 0 0 0 0.4189 3.8636 -8.1566 H 0 0 0 0 0 0 0.5189 2.3943 -7.2057 H 0 0 0 0 0 0 0.6044 5.8077 -5.8961 H 0 0 0 0 0 0 -0.3328 5.7627 -7.3905 H 0 0 0 0 0 0 -1.1597 5.9447 -5.8554 H 0 0 0 0 0 0 3.1840 3.0195 0.7685 H 0 0 0 0 0 0 2.9998 1.2673 0.6358 H 0 0 0 0 0 0 2.9988 2.2732 -0.8227 H 0 0 0 0 0 0 -3.8693 -1.2863 0.5619 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 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 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 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 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 35 1 0 0 0 15 36 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 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 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 29 51 1 0 0 0 M END > ZINC03903523 > 2_S_29_10_3_1 > 6_S_25_4_8_7 > 8_R_16_6_10_9 > 10_S_12_2_8_11 > 22.5367 > 9.91427e-05 > 1 > 2_S_29_10_3_1 > 6_S_25_4_8_7 > 8_R_16_6_10_9 > 10_S_12_2_8_11 > 2_S_29_10_3_1 > 6_S_25_4_8_7 > 8_R_16_6_10_9 > 10_S_12_2_8_11 > ZINC03903523-494 $$$$ ZINC03903532 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -3.3078 -2.6160 -1.5015 C 0 0 0 0 0 0 -3.6951 -1.2006 -1.0135 C 0 0 1 0 0 0 -4.3532 -1.2426 0.3838 C 0 0 0 0 0 0 -3.3465 -1.5619 1.4967 C 0 0 0 0 0 0 -3.6531 -2.3791 2.3668 O 0 0 0 0 0 0 -2.0059 -0.7867 1.4819 C 0 0 2 0 0 0 -2.2326 0.2013 1.8785 H 0 0 0 0 0 0 -1.4256 -0.6487 0.0348 C 0 0 1 0 0 0 -1.1000 -1.6485 -0.2497 H 0 0 0 0 0 0 -2.4793 -0.2181 -1.0335 C 0 0 2 0 0 0 -2.0074 -0.2988 -2.0134 H 0 0 0 0 0 0 -2.8809 1.2685 -0.8789 C 0 0 0 0 0 0 -3.3093 1.7268 0.1833 O 0 0 0 0 0 0 -2.6766 1.9789 -1.9973 O 0 0 0 0 0 0 -2.9812 3.3615 -1.9994 C 0 0 0 0 0 0 -0.1420 0.1892 -0.0526 C 0 0 0 0 0 0 0.0107 1.3842 0.6883 C 0 0 0 0 0 0 1.1948 2.1362 0.5870 C 0 0 0 0 0 0 2.2325 1.6971 -0.2522 C 0 0 0 0 0 0 2.1071 0.5104 -0.9985 C 0 0 0 0 0 0 0.9095 -0.2396 -0.8940 C 0 0 0 0 0 0 3.1824 0.1652 -1.7914 O 0 0 0 0 0 0 3.1089 -1.0522 -2.5188 C 0 0 0 0 0 0 3.3834 2.4144 -0.3601 O 0 0 0 0 0 0 -1.0071 -1.4422 2.4538 C 0 0 0 0 0 0 -0.2010 -2.3005 2.0858 O 0 0 0 0 0 0 -1.1099 -0.9664 3.7047 O 0 0 0 0 0 0 -0.2595 -1.4886 4.7096 C 0 0 0 0 0 0 -4.6638 -0.7951 -1.9677 O 0 0 0 0 0 0 -4.1811 -3.2645 -1.5846 H 0 0 0 0 0 0 -2.8355 -2.5805 -2.4845 H 0 0 0 0 0 0 -2.6173 -3.1247 -0.8291 H 0 0 0 0 0 0 -5.1483 -1.9876 0.4111 H 0 0 0 0 0 0 -4.8198 -0.2862 0.6201 H 0 0 0 0 0 0 -4.0371 3.5266 -1.7811 H 0 0 0 0 0 0 -2.3844 3.8910 -1.2555 H 0 0 0 0 0 0 -2.7639 3.7886 -2.9782 H 0 0 0 0 0 0 -0.7774 1.7447 1.3331 H 0 0 0 0 0 0 1.3085 3.0502 1.1512 H 0 0 0 0 0 0 0.7810 -1.1528 -1.4537 H 0 0 0 0 0 0 2.9865 -1.9079 -1.8532 H 0 0 0 0 0 0 2.2919 -1.0357 -3.2414 H 0 0 0 0 0 0 4.0358 -1.1970 -3.0736 H 0 0 0 0 0 0 3.9575 1.9584 -0.9607 H 0 0 0 0 0 0 0.7883 -1.3164 4.4598 H 0 0 0 0 0 0 -0.4678 -1.0031 5.6627 H 0 0 0 0 0 0 -0.4167 -2.5612 4.8312 H 0 0 0 0 0 0 -5.4000 -1.3897 -1.9501 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 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 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 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 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 35 1 0 0 0 15 36 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 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 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03903532 > 2_R_29_10_3_1 > 6_S_25_4_8_7 > 8_R_16_6_10_9 > 10_S_12_2_8_11 > 18.5362 > 8.66577e-05 > 1 > 2_R_29_10_3_1 > 6_S_25_4_8_7 > 8_R_16_6_10_9 > 10_S_12_2_8_11 > 2_R_29_10_3_1 > 6_S_25_4_8_7 > 8_R_16_6_10_9 > 10_S_12_2_8_11 > ZINC03903532-495 $$$$ ZINC03905810 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.8168 -1.7523 -3.0452 C 0 0 0 0 0 0 3.0918 -0.2910 -2.6831 C 0 0 0 0 0 0 2.4816 -0.0024 -1.4373 O 0 0 0 0 0 0 2.4247 1.2704 -1.0103 C 0 0 0 0 0 0 2.9293 2.2282 -1.5995 O 0 0 0 0 0 0 1.5984 1.3983 0.2906 C 0 0 1 0 0 0 1.7699 2.6930 1.1207 C 0 0 0 0 0 0 0.8725 3.1030 1.9327 N 0 0 0 0 0 0 -0.3291 2.4126 2.1376 C 0 0 0 0 0 0 -0.7314 1.4211 1.3028 C 0 0 0 0 0 0 0.0983 1.0182 0.0881 C 0 0 1 0 0 0 0.0753 -0.0719 0.0381 H 0 0 0 0 0 0 -0.5036 1.5399 -1.2205 C 0 0 0 0 0 0 -0.7739 2.9148 -1.3961 C 0 0 0 0 0 0 -1.3052 3.3890 -2.6116 C 0 0 0 0 0 0 -1.5718 2.4915 -3.6745 C 0 0 0 0 0 0 -1.2997 1.1226 -3.4897 C 0 0 0 0 0 0 -0.7760 0.6442 -2.2758 C 0 0 0 0 0 0 -1.5492 0.2670 -4.5177 O 0 0 0 0 0 0 -2.0847 2.8590 -4.9017 O 0 0 0 0 0 0 -2.3588 4.2349 -5.1209 C 0 0 0 0 0 0 -1.9740 0.6543 1.5779 C 0 0 0 0 0 0 -2.3042 -0.3507 0.9498 O 0 0 0 0 0 0 -2.8864 1.1389 2.7052 C 0 0 0 0 0 0 -2.0683 1.7329 3.8605 C 0 0 0 0 0 0 -1.1238 2.8379 3.3646 C 0 0 0 0 0 0 3.0794 3.4580 1.0361 C 0 0 0 0 0 0 1.7454 -1.9375 -3.1293 H 0 0 0 0 0 0 3.2746 -2.0073 -4.0009 H 0 0 0 0 0 0 3.2181 -2.4277 -2.2896 H 0 0 0 0 0 0 2.6892 0.3637 -3.4582 H 0 0 0 0 0 0 4.1650 -0.1064 -2.6203 H 0 0 0 0 0 0 2.0077 0.6247 0.9401 H 0 0 0 0 0 0 -0.5672 3.6172 -0.6010 H 0 0 0 0 0 0 -1.4935 4.4470 -2.7042 H 0 0 0 0 0 0 -0.5786 -0.4123 -2.1647 H 0 0 0 0 0 0 -1.9124 0.7706 -5.2336 H 0 0 0 0 0 0 -2.7524 4.3680 -6.1286 H 0 0 0 0 0 0 -3.1090 4.6081 -4.4224 H 0 0 0 0 0 0 -1.4547 4.8397 -5.0380 H 0 0 0 0 0 0 -3.4952 0.3059 3.0571 H 0 0 0 0 0 0 -3.5679 1.8854 2.2974 H 0 0 0 0 0 0 -1.4863 0.9419 4.3363 H 0 0 0 0 0 0 -2.7342 2.1277 4.6282 H 0 0 0 0 0 0 -0.4421 3.1329 4.1639 H 0 0 0 0 0 0 -1.6975 3.7275 3.1008 H 0 0 0 0 0 0 3.0643 4.1412 0.1867 H 0 0 0 0 0 0 3.2366 4.0486 1.9392 H 0 0 0 0 0 0 3.9252 2.7787 0.9314 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 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 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 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03905810 > 11_R_10_13_6_12 > 17.1929 > 0.000136356 > 1 > 6_R_4_7_11_33 > 11_R_10_13_6_12 > 6_R_4_7_11_33 > 11_R_10_13_6_12 > ZINC03905810-496 $$$$ ZINC03905810 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.6963 -1.1004 -3.6325 C 0 0 0 0 0 0 3.1078 0.2059 -2.9491 C 0 0 0 0 0 0 2.5707 0.2262 -1.6389 O 0 0 0 0 0 0 2.5981 1.3683 -0.9328 C 0 0 0 0 0 0 3.1339 2.4143 -1.3037 O 0 0 0 0 0 0 1.8636 1.2293 0.4198 C 0 0 1 0 0 0 2.0415 2.4303 1.3719 C 0 0 0 0 0 0 0.9420 3.0671 1.9588 N 0 0 0 0 0 0 -0.1820 2.4807 2.0742 C 0 0 0 0 0 0 -0.3842 1.0300 1.6069 C 0 0 2 0 0 0 0.3772 0.7740 0.2837 C 0 0 1 0 0 0 0.4214 -0.3096 0.1617 H 0 0 0 0 0 0 -0.3665 1.2949 -0.9599 C 0 0 0 0 0 0 -0.4048 2.6727 -1.2737 C 0 0 0 0 0 0 -1.0763 3.1298 -2.4241 C 0 0 0 0 0 0 -1.7246 2.2124 -3.2855 C 0 0 0 0 0 0 -1.6845 0.8419 -2.9672 C 0 0 0 0 0 0 -1.0166 0.3823 -1.8183 C 0 0 0 0 0 0 -2.3057 -0.0350 -3.8013 O 0 0 0 0 0 0 -2.4034 2.5609 -4.4351 O 0 0 0 0 0 0 -2.4333 3.9337 -4.7973 C 0 0 0 0 0 0 -1.8288 0.4873 1.6139 C 0 0 0 0 0 0 -2.0646 -0.6653 1.2560 O 0 0 0 0 0 0 -2.9661 1.3745 2.1111 C 0 0 0 0 0 0 -2.4768 2.3337 3.1982 C 0 0 0 0 0 0 -1.3579 3.2401 2.6730 C 0 0 0 0 0 0 3.2515 2.8618 1.7678 C 0 0 0 0 0 0 1.6103 -1.1821 -3.6929 H 0 0 0 0 0 0 3.0920 -1.1492 -4.6468 H 0 0 0 0 0 0 3.0691 -1.9655 -3.0840 H 0 0 0 0 0 0 2.7335 1.0559 -3.5222 H 0 0 0 0 0 0 4.1941 0.2913 -2.9034 H 0 0 0 0 0 0 2.3810 0.4209 0.9367 H 0 0 0 0 0 0 0.1013 3.3921 -0.6455 H 0 0 0 0 0 0 -1.0702 4.1894 -2.6264 H 0 0 0 0 0 0 -1.0085 -0.6766 -1.6020 H 0 0 0 0 0 0 -2.7003 0.4594 -4.5068 H 0 0 0 0 0 0 -2.9914 4.0494 -5.7264 H 0 0 0 0 0 0 -2.9319 4.5359 -4.0365 H 0 0 0 0 0 0 -1.4285 4.3236 -4.9660 H 0 0 0 0 0 0 -3.7657 0.7404 2.4950 H 0 0 0 0 0 0 -3.3730 1.9256 1.2629 H 0 0 0 0 0 0 -2.1262 1.7693 4.0642 H 0 0 0 0 0 0 -3.3087 2.9448 3.5493 H 0 0 0 0 0 0 -0.9946 3.8775 3.4807 H 0 0 0 0 0 0 -1.7522 3.9106 1.9084 H 0 0 0 0 0 0 0.1172 0.4256 2.3625 H 0 0 0 0 0 0 3.3550 3.6838 2.4615 H 0 0 0 0 0 0 4.1598 2.4113 1.3952 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 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 27 2 0 0 0 8 9 2 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 47 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 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 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 45 1 0 0 0 26 46 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03905810 > 11_R_13_6_10_12 > 20.5087 > 9.9834e-05 > 1 > 6_R_4_7_11_33 > 10_S_22_9_11_47 > 11_R_13_6_10_12 > 6_R_4_7_11_33 > 10_S_22_9_11_47 > 11_R_13_6_10_12 > ZINC03905810-497 $$$$ ZINC03905810 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5493 -1.0908 -3.5874 C 0 0 0 0 0 0 3.3548 -0.3226 -2.5365 C 0 0 0 0 0 0 2.4523 0.2772 -1.6252 O 0 0 0 0 0 0 2.9146 1.0497 -0.6236 C 0 0 0 0 0 0 4.1176 1.2322 -0.4290 O 0 0 0 0 0 0 1.8097 1.6177 0.2137 C 0 0 0 0 0 0 1.9945 2.6356 1.1063 C 0 0 0 0 0 0 0.9316 3.1208 1.8899 N 0 0 0 0 0 0 -0.1453 2.4601 2.0601 C 0 0 0 0 0 0 -0.3176 1.0592 1.4530 C 0 0 2 0 0 0 0.4361 0.9396 0.1012 C 0 0 1 0 0 0 0.6041 -0.1302 -0.0357 H 0 0 0 0 0 0 -0.3744 1.4343 -1.1042 C 0 0 0 0 0 0 -0.5412 2.8143 -1.3575 C 0 0 0 0 0 0 -1.2737 3.2542 -2.4775 C 0 0 0 0 0 0 -1.8496 2.3167 -3.3689 C 0 0 0 0 0 0 -1.6767 0.9436 -3.1116 C 0 0 0 0 0 0 -0.9501 0.5009 -1.9921 C 0 0 0 0 0 0 -2.2275 0.0482 -3.9753 O 0 0 0 0 0 0 -2.5792 2.6482 -4.4922 O 0 0 0 0 0 0 -2.7555 4.0260 -4.7870 C 0 0 0 0 0 0 -1.7439 0.4707 1.4530 C 0 0 0 0 0 0 -1.9721 -0.6233 0.9405 O 0 0 0 0 0 0 -2.8669 1.2270 2.1574 C 0 0 0 0 0 0 -2.3252 2.0416 3.3352 C 0 0 0 0 0 0 -1.2817 3.0656 2.8720 C 0 0 0 0 0 0 3.3006 3.3850 1.3204 C 0 0 0 0 0 0 1.8758 -0.4246 -4.1277 H 0 0 0 0 0 0 3.2089 -1.5638 -4.3147 H 0 0 0 0 0 0 1.9449 -1.8712 -3.1244 H 0 0 0 0 0 0 3.9653 0.4446 -3.0150 H 0 0 0 0 0 0 4.0274 -0.9969 -2.0045 H 0 0 0 0 0 0 0.2200 0.4072 2.1413 H 0 0 0 0 0 0 -0.1022 3.5498 -0.6987 H 0 0 0 0 0 0 -1.3739 4.3170 -2.6328 H 0 0 0 0 0 0 -0.8380 -0.5601 -1.8201 H 0 0 0 0 0 0 -2.6798 0.5324 -4.6526 H 0 0 0 0 0 0 -3.3425 4.1270 -5.6999 H 0 0 0 0 0 0 -3.2958 4.5383 -3.9897 H 0 0 0 0 0 0 -1.7992 4.5236 -4.9537 H 0 0 0 0 0 0 -3.6119 0.5094 2.5022 H 0 0 0 0 0 0 -3.3584 1.8752 1.4316 H 0 0 0 0 0 0 -1.8879 1.3734 4.0795 H 0 0 0 0 0 0 -3.1467 2.5560 3.8344 H 0 0 0 0 0 0 -0.8635 3.5806 3.7382 H 0 0 0 0 0 0 -1.7617 3.8324 2.2625 H 0 0 0 0 0 0 3.6870 3.7685 0.3756 H 0 0 0 0 0 0 3.1677 4.2350 1.9908 H 0 0 0 0 0 0 4.0509 2.7289 1.7624 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 1 0 0 0 6 7 2 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 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 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 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 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03905810 > 11_S_6_13_10_12 > 27.4509 > 6.51334e-05 > 1 > 10_S_22_9_11_33 > 11_S_6_13_10_12 > 10_S_22_9_11_33 > 11_S_6_13_10_12 > ZINC03905810-498 $$$$ ZINC03912359 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.2394 2.1715 1.1925 C 0 0 0 0 0 0 0.1374 1.1430 0.9974 C 0 0 0 0 0 0 0.3930 -0.0490 0.8360 O 0 0 0 0 0 0 -1.0880 1.6932 1.0180 O 0 0 0 0 0 0 -2.2430 0.8780 0.8679 C 0 0 1 0 0 0 -2.0591 -0.1151 1.2825 H 0 0 0 0 0 0 -3.3911 1.5180 1.6574 C 0 0 0 0 0 0 -4.6792 0.6976 1.4827 C 0 0 0 0 0 0 -5.1265 0.5096 0.0027 C 0 0 2 0 0 0 -6.3773 -0.4480 -0.1039 C 0 0 2 0 0 0 -7.2498 0.1754 0.0944 H 0 0 0 0 0 0 -6.4830 -1.5929 0.9325 C 0 0 0 0 0 0 -7.8538 -2.2852 0.8474 C 0 0 0 0 0 0 -8.1641 -2.9006 -0.5392 C 0 0 2 0 0 0 -7.8293 -1.9056 -1.6883 C 0 0 2 0 0 0 -7.7224 -2.4816 -2.6098 H 0 0 0 0 0 0 -6.5495 -1.0399 -1.5265 C 0 0 2 0 0 0 -6.6626 -0.2013 -2.2140 H 0 0 0 0 0 0 -5.2824 -1.7805 -1.9981 C 0 0 0 0 0 0 -4.0149 -1.0194 -1.6887 C 0 0 0 0 0 0 -3.9294 0.0039 -0.8207 C 0 0 0 0 0 0 -2.6115 0.7437 -0.6184 C 0 0 0 0 0 0 -9.1060 -1.0772 -1.8784 C 0 0 0 0 0 0 -10.2492 -2.0527 -1.6052 C 0 0 0 0 0 0 -9.6773 -3.0968 -0.6673 C 0 0 0 0 0 0 -10.3337 -4.0003 -0.0574 N 0 0 0 0 0 0 -11.7187 -3.9075 -0.4024 O 0 0 0 0 0 0 -7.4412 -4.2602 -0.6955 C 0 0 0 0 0 0 -5.5518 1.8888 -0.5616 C 0 0 0 0 0 0 1.2033 2.9165 0.3983 H 0 0 0 0 0 0 1.1190 2.6744 2.1514 H 0 0 0 0 0 0 2.2156 1.6876 1.1727 H 0 0 0 0 0 0 -3.1266 1.5599 2.7144 H 0 0 0 0 0 0 -3.5415 2.5508 1.3443 H 0 0 0 0 0 0 -4.4652 -0.2721 1.9312 H 0 0 0 0 0 0 -5.4844 1.1402 2.0702 H 0 0 0 0 0 0 -5.6715 -2.3096 0.8066 H 0 0 0 0 0 0 -6.4053 -1.2095 1.9485 H 0 0 0 0 0 0 -7.9298 -3.0525 1.6193 H 0 0 0 0 0 0 -8.6147 -1.5454 1.1041 H 0 0 0 0 0 0 -5.1821 -2.7593 -1.5397 H 0 0 0 0 0 0 -5.3341 -1.9460 -3.0747 H 0 0 0 0 0 0 -3.1338 -1.3419 -2.2248 H 0 0 0 0 0 0 -2.6926 1.7313 -1.0717 H 0 0 0 0 0 0 -1.8091 0.2310 -1.1502 H 0 0 0 0 0 0 -9.1722 -0.6311 -2.8711 H 0 0 0 0 0 0 -9.1456 -0.2654 -1.1516 H 0 0 0 0 0 0 -10.5752 -2.5449 -2.5216 H 0 0 0 0 0 0 -11.1082 -1.5504 -1.1597 H 0 0 0 0 0 0 -12.0962 -4.6181 0.0969 H 0 0 0 0 0 0 -7.8148 -4.9924 0.0216 H 0 0 0 0 0 0 -7.5888 -4.6818 -1.6901 H 0 0 0 0 0 0 -6.3721 -4.1883 -0.5165 H 0 0 0 0 0 0 -4.7480 2.6225 -0.5424 H 0 0 0 0 0 0 -5.8740 1.8176 -1.6000 H 0 0 0 0 0 0 -6.3792 2.3151 0.0065 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 5 6 1 0 0 0 5 22 1 0 0 0 5 7 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 8 36 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 17 1 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 13 39 1 0 0 0 13 40 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 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 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 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 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03912359 > 5_S_4_22_7_6 > 9_R_21_10_8_29 > 10_R_9_17_12_11 > 14_R_25_15_13_28 > 15_S_14_17_23_16 > 17_R_15_10_19_18 > 35.7176 > 8.9935e-05 > 1 > 5_S_4_22_7_6 > 9_R_21_10_8_29 > 10_R_9_17_12_11 > 14_R_25_15_13_28 > 15_S_14_17_23_16 > 17_R_15_10_19_18 > 5_S_4_22_7_6 > 9_R_21_10_8_29 > 10_R_9_17_12_11 > 14_R_25_15_13_28 > 15_S_14_17_23_16 > 17_R_15_10_19_18 > ZINC03912359-499 $$$$ ZINC03913393 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.9920 -3.7623 0.9116 C 0 0 0 0 0 0 -6.3883 -2.3028 0.8767 C 0 0 0 0 0 0 -6.0611 -1.5046 2.1353 C 0 0 1 0 0 0 -5.9417 0.0147 1.8678 C 0 0 2 0 0 0 -6.2789 0.5262 2.7719 H 0 0 0 0 0 0 -6.8645 0.4472 0.7310 C 0 0 0 0 0 0 -7.3213 -0.4418 -0.1871 C 0 0 0 0 0 0 -6.9503 -1.7932 -0.1482 N 0 0 0 0 0 0 -8.2731 -0.0541 -1.3123 C 0 0 0 0 0 0 -9.1296 1.1931 -0.9908 C 0 0 0 0 0 0 -8.2080 2.3130 -0.4532 C 0 0 0 0 0 0 -7.3199 1.8589 0.7090 C 0 0 0 0 0 0 -7.0114 2.6815 1.5699 O 0 0 0 0 0 0 -10.2311 0.8371 0.0341 C 0 0 0 0 0 0 -9.8144 1.6853 -2.2797 C 0 0 0 0 0 0 -4.4816 0.4075 1.6559 C 0 0 0 0 0 0 -3.8474 0.2044 0.4099 C 0 0 0 0 0 0 -2.4960 0.5592 0.2292 C 0 0 0 0 0 0 -1.7542 1.1190 1.2979 C 0 0 0 0 0 0 -2.3930 1.3110 2.5378 C 0 0 0 0 0 0 -3.7431 0.9627 2.7214 C 0 0 0 0 0 0 -1.6738 1.8408 3.5637 O 0 0 0 0 0 0 -0.4289 1.4950 1.2207 O 0 0 0 0 0 0 0.2331 1.3457 -0.0267 C 0 0 0 0 0 0 -7.0867 -1.7869 3.1520 C 0 0 0 0 0 0 -7.8914 -2.0087 3.9536 N 0 0 0 0 0 0 -6.2924 -4.2663 -0.0078 H 0 0 0 0 0 0 -4.9114 -3.8577 1.0178 H 0 0 0 0 0 0 -6.4730 -4.2665 1.7501 H 0 0 0 0 0 0 -5.1303 -1.8743 2.5659 H 0 0 0 0 0 0 -8.9147 -0.9021 -1.5589 H 0 0 0 0 0 0 -7.6616 0.1291 -2.1972 H 0 0 0 0 0 0 -8.7988 3.1705 -0.1298 H 0 0 0 0 0 0 -7.5489 2.6696 -1.2448 H 0 0 0 0 0 0 -10.8363 1.7092 0.2852 H 0 0 0 0 0 0 -10.9072 0.0768 -0.3593 H 0 0 0 0 0 0 -9.8252 0.4468 0.9680 H 0 0 0 0 0 0 -9.0852 1.9562 -3.0444 H 0 0 0 0 0 0 -10.4620 0.9175 -2.7054 H 0 0 0 0 0 0 -10.4309 2.5656 -2.0922 H 0 0 0 0 0 0 -4.3915 -0.2250 -0.4196 H 0 0 0 0 0 0 -2.0509 0.3906 -0.7390 H 0 0 0 0 0 0 -4.2036 1.1303 3.6845 H 0 0 0 0 0 0 -0.8013 2.0328 3.2475 H 0 0 0 0 0 0 0.2707 0.3000 -0.3352 H 0 0 0 0 0 0 1.2602 1.6985 0.0660 H 0 0 0 0 0 0 -0.2488 1.9361 -0.8072 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 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 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 3 0 0 0 M END > ZINC03913393 > 4_S_6_16_3_5 > 19.3649 > 7.18542e-05 > 1 > 3_R_25_2_4_30 > 4_S_6_16_3_5 > 3_R_25_2_4_30 > 4_S_6_16_3_5 > ZINC03913393-500 $$$$ ZINC03922964 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.5075 8.2785 3.4926 C 0 0 0 0 0 0 -5.9377 6.9179 3.0676 C 0 0 0 0 0 0 -4.7640 6.4493 3.9598 C 0 0 1 0 0 0 -3.9946 7.2225 3.9837 H 0 0 0 0 0 0 -5.2718 6.1909 5.4015 C 0 0 0 0 0 0 -4.5963 4.9015 5.8315 C 0 0 0 0 0 0 -4.8803 4.2665 6.8444 O 0 0 0 0 0 0 -3.5063 4.5247 4.8419 C 0 0 2 0 0 0 -4.1065 5.1024 3.5428 C 0 0 2 0 0 0 -4.9418 4.4600 3.2508 H 0 0 0 0 0 0 -3.0756 5.0011 2.3831 C 0 0 2 0 0 0 -2.1728 5.5320 2.6761 H 0 0 0 0 0 0 -3.5577 5.6674 1.0849 C 0 0 0 0 0 0 -2.5950 5.4479 -0.0861 C 0 0 0 0 0 0 -2.3287 3.9443 -0.3274 C 0 0 1 0 0 0 -1.5544 3.6623 -1.6318 C 0 0 0 0 0 0 -0.9728 2.2731 -1.8015 C 0 0 0 0 0 0 -0.6250 1.8505 -2.9042 O 0 0 0 0 0 0 -0.7259 1.4148 -0.5603 C 0 0 0 0 0 0 -1.6331 1.7400 0.6383 C 0 0 0 0 0 0 -1.7417 3.2565 0.9497 C 0 0 2 0 0 0 -2.7457 3.4866 2.1387 C 0 0 1 0 0 0 -3.6881 3.0280 1.8326 H 0 0 0 0 0 0 -2.3465 2.7493 3.4563 C 0 0 0 0 0 0 -3.2967 3.0148 4.6441 C 0 0 0 0 0 0 -0.3302 3.8047 1.3072 C 0 0 0 0 0 0 -1.4658 4.5420 -2.5382 N 0 0 0 0 0 0 -2.2034 5.2136 5.3326 C 0 0 0 0 0 0 -6.9172 8.2499 4.5025 H 0 0 0 0 0 0 -5.7409 9.0535 3.4639 H 0 0 0 0 0 0 -7.3116 8.5866 2.8236 H 0 0 0 0 0 0 -5.6379 7.0044 2.0277 H 0 0 0 0 0 0 -6.7345 6.1727 3.0800 H 0 0 0 0 0 0 -6.3505 6.0394 5.4359 H 0 0 0 0 0 0 -5.0158 7.0059 6.0780 H 0 0 0 0 0 0 -4.5452 5.2900 0.8158 H 0 0 0 0 0 0 -3.6512 6.7423 1.2367 H 0 0 0 0 0 0 -1.6591 5.9804 0.0846 H 0 0 0 0 0 0 -3.0388 5.9038 -0.9728 H 0 0 0 0 0 0 -0.8377 0.3662 -0.8359 H 0 0 0 0 0 0 0.3185 1.5467 -0.2790 H 0 0 0 0 0 0 -2.6253 1.3228 0.4576 H 0 0 0 0 0 0 -1.2324 1.1965 1.4926 H 0 0 0 0 0 0 -2.3254 1.6720 3.3003 H 0 0 0 0 0 0 -1.3356 3.0219 3.7528 H 0 0 0 0 0 0 -4.2547 2.5232 4.4657 H 0 0 0 0 0 0 -2.8955 2.5648 5.5536 H 0 0 0 0 0 0 -0.3538 4.8396 1.6433 H 0 0 0 0 0 0 0.1417 3.2234 2.0986 H 0 0 0 0 0 0 0.3552 3.7795 0.4608 H 0 0 0 0 0 0 -0.9596 4.1640 -3.3307 H 0 0 0 0 0 0 -3.3100 3.4990 -0.5005 H 0 0 0 0 0 0 -1.3599 5.0718 4.6603 H 0 0 0 0 0 0 -2.3277 6.2893 5.4615 H 0 0 0 0 0 0 -1.8990 4.8113 6.3000 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 9 1 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 8 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 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 21 1 0 0 0 15 52 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 2 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 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 26 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 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC03922964 > 3_S_9_5_2_4 > 8_S_6_9_25_28 > 9_S_8_11_3_10 > 11_R_9_22_13_12 > 15_R_16_21_14_52 > 21_R_15_22_20_26 > 22_S_21_11_24_23 > 66.1235 > 0.000100231 > 1 > 3_S_9_5_2_4 > 8_S_6_9_25_28 > 9_S_8_11_3_10 > 11_R_9_22_13_12 > 15_R_16_21_14_52 > 21_R_15_22_20_26 > 22_S_21_11_24_23 > 3_S_9_5_2_4 > 8_S_6_9_25_28 > 9_S_8_11_3_10 > 11_R_9_22_13_12 > 15_R_16_21_14_52 > 21_R_15_22_20_26 > 22_S_21_11_24_23 > ZINC03922964-501 $$$$ ZINC03923499 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.1976 1.9738 1.1467 C 0 0 0 0 0 0 2.9957 2.0234 2.1117 C 0 0 2 0 0 0 2.8766 3.0565 2.4412 H 0 0 0 0 0 0 3.3117 1.1794 3.3684 C 0 0 0 0 0 0 4.4020 1.7332 4.0779 O 0 0 0 0 0 0 1.6604 1.5615 1.4498 C 0 0 1 0 0 0 1.7804 0.5064 1.1956 H 0 0 0 0 0 0 0.4472 1.6573 2.4149 C 0 0 0 0 0 0 -0.8003 1.9444 1.5646 C 0 0 0 0 0 0 -0.3006 1.7738 0.1336 C 0 0 2 0 0 0 -0.2716 0.6932 -0.0279 H 0 0 0 0 0 0 1.1572 2.2839 0.1641 C 0 0 2 0 0 0 1.8090 1.8415 -1.1703 C 0 0 0 0 0 0 1.0162 2.3363 -2.4047 C 0 0 0 0 0 0 -0.4733 1.8990 -2.3641 C 0 0 1 0 0 0 -0.4526 0.8072 -2.3391 H 0 0 0 0 0 0 -1.1280 2.3557 -1.0303 C 0 0 1 0 0 0 -1.1200 3.4415 -0.9590 H 0 0 0 0 0 0 -2.5927 1.9687 -0.9745 C 0 0 0 0 0 0 -3.3100 1.6361 -2.0589 C 0 0 0 0 0 0 -2.7605 1.6093 -3.4853 C 0 0 2 0 0 0 -2.8908 0.2150 -4.1310 C 0 0 0 0 0 0 -2.4072 0.1644 -5.5684 C 0 0 0 0 0 0 -2.6339 -0.7676 -6.3392 O 0 0 0 0 0 0 -1.5750 1.3592 -6.0317 C 0 0 0 0 0 0 -0.6062 1.7832 -4.9156 C 0 0 0 0 0 0 -1.3302 2.2661 -3.6202 C 0 0 2 0 0 0 -1.5076 3.8012 -3.7348 C 0 0 0 0 0 0 -3.3764 -0.7671 -3.4913 N 0 0 0 0 0 0 1.2682 3.8257 0.3339 C 0 0 0 0 0 0 4.1346 2.7456 0.3838 H 0 0 0 0 0 0 5.1380 2.1537 1.6679 H 0 0 0 0 0 0 4.2767 1.0045 0.6546 H 0 0 0 0 0 0 2.4631 1.1472 4.0515 H 0 0 0 0 0 0 3.5385 0.1484 3.0926 H 0 0 0 0 0 0 4.5893 1.1895 4.8286 H 0 0 0 0 0 0 0.3291 0.7312 2.9786 H 0 0 0 0 0 0 0.5793 2.4610 3.1408 H 0 0 0 0 0 0 -1.1544 2.9622 1.7324 H 0 0 0 0 0 0 -1.6197 1.2644 1.7997 H 0 0 0 0 0 0 2.8318 2.2014 -1.2520 H 0 0 0 0 0 0 1.8735 0.7532 -1.2053 H 0 0 0 0 0 0 1.0914 3.4199 -2.4786 H 0 0 0 0 0 0 1.5105 1.9490 -3.2945 H 0 0 0 0 0 0 -3.0719 1.9892 -0.0064 H 0 0 0 0 0 0 -4.3549 1.3840 -1.9427 H 0 0 0 0 0 0 -2.2386 2.1775 -6.3097 H 0 0 0 0 0 0 -1.0209 1.0723 -6.9254 H 0 0 0 0 0 0 0.0808 2.5442 -5.2883 H 0 0 0 0 0 0 0.0223 0.9181 -4.6936 H 0 0 0 0 0 0 -0.5521 4.3236 -3.7712 H 0 0 0 0 0 0 -2.0483 4.0711 -4.6425 H 0 0 0 0 0 0 -2.0721 4.2148 -2.8994 H 0 0 0 0 0 0 -3.6245 -0.5272 -2.5440 H 0 0 0 0 0 0 -3.4568 2.2348 -4.0466 H 0 0 0 0 0 0 0.8248 4.1735 1.2662 H 0 0 0 0 0 0 2.3080 4.1489 0.3425 H 0 0 0 0 0 0 0.7885 4.3815 -0.4685 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 12 1 0 0 0 6 8 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 9 40 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 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 16 1 0 0 0 15 27 1 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 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 27 1 0 0 0 21 55 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 29 2 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 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 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC03923499 > 2_S_4_6_1_3 > 6_R_12_2_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_30 > 15_S_27_17_14_16 > 17_S_15_10_19_18 > 21_S_22_27_20_55 > 27_R_21_15_26_28 > 70.1648 > 7.65435e-05 > 1 > 2_S_4_6_1_3 > 6_R_12_2_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_30 > 15_S_27_17_14_16 > 17_S_15_10_19_18 > 21_S_22_27_20_55 > 27_R_21_15_26_28 > 2_S_4_6_1_3 > 6_R_12_2_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_30 > 15_S_27_17_14_16 > 17_S_15_10_19_18 > 21_S_22_27_20_55 > 27_R_21_15_26_28 > ZINC03923499-502 $$$$ ZINC03923526 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 7.3268 5.5704 1.5443 C 0 0 0 0 0 0 8.1212 4.4443 2.2365 C 0 0 2 0 0 0 8.1122 4.6428 3.3091 H 0 0 0 0 0 0 9.5968 4.4995 1.7768 C 0 0 0 0 0 0 10.1995 5.7117 2.1844 O 0 0 0 0 0 0 7.5125 3.0283 1.9937 C 0 0 1 0 0 0 7.5969 2.8249 0.9243 H 0 0 0 0 0 0 8.2932 1.9052 2.7278 C 0 0 0 0 0 0 7.2870 0.8010 3.0848 C 0 0 0 0 0 0 6.0183 1.2180 2.3474 C 0 0 2 0 0 0 6.1792 0.9188 1.3087 H 0 0 0 0 0 0 6.0304 2.7589 2.3927 C 0 0 2 0 0 0 4.9600 3.2239 1.3784 C 0 0 0 0 0 0 3.5656 2.6403 1.6985 C 0 0 0 0 0 0 3.5518 1.0886 1.8128 C 0 0 1 0 0 0 3.8219 0.7273 0.8185 H 0 0 0 0 0 0 4.6755 0.5841 2.7684 C 0 0 1 0 0 0 4.4591 0.8845 3.7915 H 0 0 0 0 0 0 4.7503 -0.9516 2.7483 C 0 0 0 0 0 0 3.3981 -1.5915 3.0810 C 0 0 0 0 0 0 2.2864 -1.0953 2.1225 C 0 0 1 0 0 0 0.9521 -1.8527 2.2798 C 0 0 0 0 0 0 -0.2001 -1.3148 1.4507 C 0 0 0 0 0 0 -1.1177 -2.0234 1.0382 O 0 0 0 0 0 0 -0.2471 0.1919 1.1927 C 0 0 0 0 0 0 1.1343 0.8499 1.0309 C 0 0 0 0 0 0 2.1478 0.4651 2.1424 C 0 0 2 0 0 0 1.6211 0.9815 3.5115 C 0 0 0 0 0 0 0.8755 -2.8783 3.0215 N 0 0 0 0 0 0 5.7364 3.3341 3.8069 C 0 0 0 0 0 0 7.8493 6.5253 1.6050 H 0 0 0 0 0 0 7.1621 5.3545 0.4888 H 0 0 0 0 0 0 6.3627 5.7349 2.0190 H 0 0 0 0 0 0 10.1799 3.6862 2.2085 H 0 0 0 0 0 0 9.6664 4.4015 0.6924 H 0 0 0 0 0 0 11.0954 5.7278 1.8822 H 0 0 0 0 0 0 8.7575 2.2764 3.6428 H 0 0 0 0 0 0 9.0926 1.5149 2.0969 H 0 0 0 0 0 0 7.1155 0.7723 4.1616 H 0 0 0 0 0 0 7.6359 -0.1859 2.7793 H 0 0 0 0 0 0 5.2484 2.9229 0.3703 H 0 0 0 0 0 0 4.8811 4.3081 1.3516 H 0 0 0 0 0 0 2.8901 2.9697 0.9108 H 0 0 0 0 0 0 3.1928 3.0948 2.6144 H 0 0 0 0 0 0 5.4955 -1.3014 3.4636 H 0 0 0 0 0 0 5.0839 -1.2937 1.7675 H 0 0 0 0 0 0 3.1315 -1.3843 4.1182 H 0 0 0 0 0 0 3.5151 -2.6735 3.0040 H 0 0 0 0 0 0 -0.8510 0.3731 0.3037 H 0 0 0 0 0 0 -0.7826 0.6482 2.0246 H 0 0 0 0 0 0 1.5368 0.5879 0.0508 H 0 0 0 0 0 0 0.9761 1.9273 1.0094 H 0 0 0 0 0 0 2.3247 0.8109 4.3242 H 0 0 0 0 0 0 1.4142 2.0509 3.4875 H 0 0 0 0 0 0 0.6916 0.4986 3.8114 H 0 0 0 0 0 0 1.7461 -3.0976 3.4800 H 0 0 0 0 0 0 2.6295 -1.3630 1.1213 H 0 0 0 0 0 0 4.7728 3.0231 4.2043 H 0 0 0 0 0 0 6.4872 3.0365 4.5382 H 0 0 0 0 0 0 5.7226 4.4229 3.7970 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 12 1 0 0 0 6 8 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 9 40 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 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 16 1 0 0 0 15 27 1 0 0 0 15 17 1 0 0 0 17 18 1 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 20 47 1 0 0 0 20 48 1 0 0 0 21 27 1 0 0 0 21 57 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 29 2 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 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 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 M END > ZINC03923526 > 2_S_4_6_1_3 > 6_R_12_2_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_30 > 15_S_27_17_14_16 > 17_S_15_10_19_18 > 21_R_22_27_20_57 > 27_R_21_15_26_28 > 73.5009 > 0.000114194 > 1 > 2_S_4_6_1_3 > 6_R_12_2_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_30 > 15_S_27_17_14_16 > 17_S_15_10_19_18 > 21_R_22_27_20_57 > 27_R_21_15_26_28 > 2_S_4_6_1_3 > 6_R_12_2_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_30 > 15_S_27_17_14_16 > 17_S_15_10_19_18 > 21_R_22_27_20_57 > 27_R_21_15_26_28 > ZINC03923526-503 $$$$ ZINC03930023 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -6.6324 3.2299 -1.2410 C 0 0 0 0 0 0 -5.7581 3.2292 0.0312 C 0 0 0 0 0 0 -4.9712 1.8933 0.0197 C 0 0 0 0 0 0 -6.6317 3.2083 1.3037 C 0 0 0 0 0 0 -4.8165 4.4581 0.0414 C 0 0 0 0 0 0 -5.2800 5.7975 0.0530 C 0 0 0 0 0 0 -4.2832 6.8051 0.0613 C 0 0 0 0 0 0 -2.9805 6.4732 0.0581 N 0 0 0 0 0 0 -2.6440 5.1967 0.0471 C 0 0 0 0 0 0 -3.5014 4.1895 0.0388 N 0 0 0 0 0 0 -1.2024 4.9242 0.0444 C 0 0 0 0 0 0 -0.5567 3.7382 0.0342 C 0 0 0 0 0 0 0.9026 3.6618 0.0331 C 0 0 0 0 0 0 1.6800 4.6124 0.0410 O 0 0 0 0 0 0 1.3371 2.3996 0.0222 N 0 0 0 0 0 0 0.4092 1.4614 0.0145 C 0 0 0 0 0 0 0.6612 0.2607 0.0042 O 0 0 0 0 0 0 -1.2059 2.0857 0.0203 S 0 0 0 0 0 0 -4.5958 8.3214 0.0743 C 0 0 0 0 0 0 -3.3048 9.1804 0.0812 C 0 0 0 0 0 0 -5.3813 8.7204 -1.1922 C 0 0 0 0 0 0 -5.3806 8.6988 1.3477 C 0 0 0 0 0 0 -6.6156 6.1032 0.0559 O 0 0 0 0 0 0 -6.0085 3.2342 -2.1358 H 0 0 0 0 0 0 -7.2660 2.3440 -1.2887 H 0 0 0 0 0 0 -7.2904 4.0937 -1.3078 H 0 0 0 0 0 0 -4.3307 1.8002 0.8977 H 0 0 0 0 0 0 -5.6369 1.0304 0.0125 H 0 0 0 0 0 0 -4.3311 1.8152 -0.8602 H 0 0 0 0 0 0 -7.2897 4.0707 1.3857 H 0 0 0 0 0 0 -7.2653 2.3217 1.3367 H 0 0 0 0 0 0 -6.0073 3.1973 2.1981 H 0 0 0 0 0 0 -0.5921 5.8168 0.0519 H 0 0 0 0 0 0 2.3165 2.1757 0.0201 H 0 0 0 0 0 0 -2.6919 8.9853 -0.7997 H 0 0 0 0 0 0 -3.5294 10.2468 0.0903 H 0 0 0 0 0 0 -2.6914 8.9703 0.9583 H 0 0 0 0 0 0 -6.3511 8.2288 -1.2470 H 0 0 0 0 0 0 -5.5670 9.7937 -1.2254 H 0 0 0 0 0 0 -4.8293 8.4502 -2.0928 H 0 0 0 0 0 0 -4.8282 8.4132 2.2433 H 0 0 0 0 0 0 -5.5663 9.7714 1.3993 H 0 0 0 0 0 0 -6.3504 8.2063 1.3946 H 0 0 0 0 0 0 -7.1821 5.3461 0.0496 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 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 23 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 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 18 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 34 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 19 22 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03930023 > -123.469 > 0.000134273 > 1 > ZINC03930023-504 $$$$ ZINC03930731 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.5820 0.8497 2.8565 C 0 0 0 0 0 0 2.0765 0.8848 1.3821 C 0 0 2 0 0 0 3.6052 1.0848 1.3432 C 0 0 0 0 0 0 4.0058 2.5074 1.8069 C 0 0 0 0 0 0 3.2653 3.6199 1.0087 C 0 0 1 0 0 0 3.5602 3.4692 -0.0322 H 0 0 0 0 0 0 1.7247 3.3987 1.0622 C 0 0 2 0 0 0 1.3705 3.4668 2.0893 H 0 0 0 0 0 0 1.4251 1.9854 0.5269 C 0 0 2 0 0 0 1.8673 1.9373 -0.4715 H 0 0 0 0 0 0 -0.0227 1.5195 0.3447 C 0 0 0 0 0 0 0.0859 -0.0192 0.3071 C 0 0 0 0 0 0 1.5585 -0.3588 0.6356 C 0 0 2 0 0 0 2.1167 -0.4628 -0.2976 H 0 0 0 0 0 0 1.7120 -1.5408 1.4083 O 0 0 0 0 0 0 1.4150 -2.7253 0.6906 C 0 0 0 0 0 0 0.1009 -3.3603 1.0706 C 0 0 0 0 0 0 1.4015 -3.9289 1.5969 C 0 0 0 0 0 0 0.9824 4.4870 0.3134 C 0 0 0 0 0 0 1.5340 5.6667 -0.0104 C 0 0 0 0 0 0 2.9664 6.0763 0.3336 C 0 0 2 0 0 0 3.7913 6.4127 -0.9250 C 0 0 0 0 0 0 5.2018 6.8809 -0.6187 C 0 0 0 0 0 0 5.9424 7.4202 -1.4402 O 0 0 0 0 0 0 5.6917 6.6257 0.8059 C 0 0 0 0 0 0 5.2304 5.2357 1.2740 C 0 0 0 0 0 0 3.6780 5.0913 1.3433 C 0 0 2 0 0 0 3.2424 5.4694 2.7815 C 0 0 0 0 0 0 3.2950 6.3094 -2.0880 N 0 0 0 0 0 0 2.0528 0.0284 3.3975 H 0 0 0 0 0 0 1.8116 1.7569 3.4105 H 0 0 0 0 0 0 0.5069 0.6942 2.9330 H 0 0 0 0 0 0 4.0977 0.3311 1.9590 H 0 0 0 0 0 0 3.9720 0.9272 0.3282 H 0 0 0 0 0 0 5.0852 2.6013 1.6973 H 0 0 0 0 0 0 3.8120 2.6136 2.8729 H 0 0 0 0 0 0 -0.4699 1.9199 -0.5655 H 0 0 0 0 0 0 -0.6397 1.8375 1.1859 H 0 0 0 0 0 0 -0.5862 -0.4484 1.0505 H 0 0 0 0 0 0 -0.2006 -0.4256 -0.6630 H 0 0 0 0 0 0 1.8400 -2.8242 -0.3074 H 0 0 0 0 0 0 -0.5345 -2.8278 1.7754 H 0 0 0 0 0 0 -0.4233 -3.9259 0.3033 H 0 0 0 0 0 0 1.7417 -4.8750 1.1811 H 0 0 0 0 0 0 1.6341 -3.7700 2.6482 H 0 0 0 0 0 0 -0.0483 4.2917 0.0546 H 0 0 0 0 0 0 0.9382 6.4008 -0.5347 H 0 0 0 0 0 0 6.7799 6.6870 0.8165 H 0 0 0 0 0 0 5.3160 7.4083 1.4644 H 0 0 0 0 0 0 5.6902 4.9943 2.2333 H 0 0 0 0 0 0 5.6435 4.5095 0.5708 H 0 0 0 0 0 0 3.6519 4.7884 3.5271 H 0 0 0 0 0 0 3.5832 6.4701 3.0488 H 0 0 0 0 0 0 2.1590 5.4657 2.8989 H 0 0 0 0 0 0 2.3466 5.9676 -2.0751 H 0 0 0 0 0 0 2.8495 7.0331 0.8454 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 9 1 0 0 0 2 13 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 6 1 0 0 0 5 27 1 0 0 0 5 7 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 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 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 18 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 17 43 1 0 0 0 18 44 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 27 1 0 0 0 21 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 29 2 0 0 0 23 24 2 0 0 0 23 25 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 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03930731 > 2_S_13_9_3_1 > 5_S_27_7_4_6 > 7_R_9_5_19_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 21_S_22_27_20_56 > 27_R_21_5_26_28 > 68.6218 > 0.000109419 > 1 > 2_S_13_9_3_1 > 5_S_27_7_4_6 > 7_R_9_5_19_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 21_S_22_27_20_56 > 27_R_21_5_26_28 > 2_S_13_9_3_1 > 5_S_27_7_4_6 > 7_R_9_5_19_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 21_S_22_27_20_56 > 27_R_21_5_26_28 > ZINC03930731-505 $$$$ ZINC03930731 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.5969 0.8326 2.8563 C 0 0 0 0 0 0 2.0801 0.8788 1.3786 C 0 0 2 0 0 0 3.6069 1.0867 1.3277 C 0 0 0 0 0 0 4.0032 2.5067 1.8014 C 0 0 0 0 0 0 3.2504 3.6261 1.0225 C 0 0 1 0 0 0 3.5394 3.4935 -0.0225 H 0 0 0 0 0 0 1.7116 3.3942 1.0781 C 0 0 2 0 0 0 1.3548 3.4582 2.1045 H 0 0 0 0 0 0 1.4177 1.9818 0.5360 C 0 0 2 0 0 0 1.8538 1.9437 -0.4655 H 0 0 0 0 0 0 -0.0289 1.5094 0.3598 C 0 0 0 0 0 0 0.0861 -0.0285 0.3134 C 0 0 0 0 0 0 1.5627 -0.3626 0.6281 C 0 0 2 0 0 0 2.1139 -0.4574 -0.3102 H 0 0 0 0 0 0 1.7291 -1.5489 1.3915 O 0 0 0 0 0 0 1.4282 -2.7297 0.6694 C 0 0 0 0 0 0 0.1212 -3.3723 1.0611 C 0 0 0 0 0 0 1.4302 -3.9396 1.5676 C 0 0 0 0 0 0 0.9697 4.4779 0.3246 C 0 0 0 0 0 0 1.5107 5.6676 0.0217 C 0 0 0 0 0 0 2.9255 6.1040 0.4008 C 0 0 2 0 0 0 3.7404 6.5389 -0.8345 C 0 0 0 0 0 0 5.1712 6.9266 -0.5421 C 0 0 0 0 0 0 5.9128 7.4315 -1.3849 O 0 0 0 0 0 0 5.6738 6.6373 0.8687 C 0 0 0 0 0 0 5.2093 5.2384 1.2975 C 0 0 0 0 0 0 3.6574 5.0956 1.3775 C 0 0 2 0 0 0 3.2368 5.4417 2.8283 C 0 0 0 0 0 0 3.2318 6.5987 -1.9936 N 0 0 0 0 0 0 2.0778 0.0124 3.3899 H 0 0 0 0 0 0 1.8230 1.7394 3.4125 H 0 0 0 0 0 0 0.5236 0.6688 2.9395 H 0 0 0 0 0 0 4.1087 0.3300 1.9320 H 0 0 0 0 0 0 3.9652 0.9409 0.3079 H 0 0 0 0 0 0 5.0812 2.6063 1.6835 H 0 0 0 0 0 0 3.8186 2.5991 2.8702 H 0 0 0 0 0 0 -0.4830 1.9125 -0.5458 H 0 0 0 0 0 0 -0.6426 1.8206 1.2059 H 0 0 0 0 0 0 -0.5780 -0.4644 1.0600 H 0 0 0 0 0 0 -0.2065 -0.4311 -0.6566 H 0 0 0 0 0 0 1.8410 -2.8200 -0.3344 H 0 0 0 0 0 0 -0.5074 -2.8468 1.7771 H 0 0 0 0 0 0 -0.4102 -3.9345 0.2962 H 0 0 0 0 0 0 1.7688 -4.8815 1.1411 H 0 0 0 0 0 0 1.6751 -3.7870 2.6170 H 0 0 0 0 0 0 -0.0477 4.2679 0.0286 H 0 0 0 0 0 0 0.9226 6.3883 -0.5292 H 0 0 0 0 0 0 6.7622 6.6949 0.8729 H 0 0 0 0 0 0 5.3036 7.4020 1.5510 H 0 0 0 0 0 0 5.6766 4.9671 2.2451 H 0 0 0 0 0 0 5.6132 4.5313 0.5698 H 0 0 0 0 0 0 3.6571 4.7489 3.5566 H 0 0 0 0 0 0 3.5746 6.4388 3.1121 H 0 0 0 0 0 0 2.1544 5.4297 2.9558 H 0 0 0 0 0 0 3.9282 6.9232 -2.6543 H 0 0 0 0 0 0 2.7711 7.0321 0.9532 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 9 1 0 0 0 2 13 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 6 1 0 0 0 5 27 1 0 0 0 5 7 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 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 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 18 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 17 43 1 0 0 0 18 44 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 27 1 0 0 0 21 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 29 2 0 0 0 23 24 2 0 0 0 23 25 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 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03930731 > 2_S_13_9_3_1 > 5_S_27_7_4_6 > 7_R_9_5_19_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 21_S_22_27_20_56 > 27_R_21_5_26_28 > 64.1794 > 8.37747e-05 > 1 > 2_S_13_9_3_1 > 5_S_27_7_4_6 > 7_R_9_5_19_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 21_S_22_27_20_56 > 27_R_21_5_26_28 > 2_S_13_9_3_1 > 5_S_27_7_4_6 > 7_R_9_5_19_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 21_S_22_27_20_56 > 27_R_21_5_26_28 > ZINC03930731-506 $$$$ ZINC03940600 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.2879 14.4727 2.3891 C 0 0 0 0 0 0 1.0050 13.8073 1.0398 C 0 0 0 0 0 0 0.5914 12.4701 1.2585 O 0 0 0 0 0 0 0.3106 11.6917 0.2019 C 0 0 0 0 0 0 0.3571 12.0521 -0.9748 O 0 0 0 0 0 0 -0.1130 10.2749 0.6105 C 0 0 0 0 0 0 -0.4872 9.3982 -0.6014 C 0 0 0 0 0 0 -0.8974 7.9860 -0.1607 C 0 0 0 0 0 0 0.1477 7.3633 0.6515 N 0 0 0 0 0 0 0.5549 8.1461 1.8196 C 0 0 0 0 0 0 0.9864 9.5672 1.4264 C 0 0 0 0 0 0 0.5427 6.0810 0.4641 C 0 0 0 0 0 0 -0.4595 5.0892 0.3514 C 0 0 0 0 0 0 -0.1187 3.7318 0.2050 C 0 0 0 0 0 0 1.2368 3.3466 0.1676 C 0 0 0 0 0 0 2.2438 4.3218 0.2778 C 0 0 0 0 0 0 1.9123 5.6883 0.4089 C 0 0 0 0 0 0 3.0189 6.6555 0.4572 N 0 3 0 0 0 0 3.0878 7.5087 -0.4212 O 0 0 0 0 0 0 3.8533 6.5086 1.3455 O 0 5 0 0 0 0 1.5791 1.9792 0.0267 N 0 0 0 0 0 0 0.7156 1.0174 -0.3282 C 0 0 0 0 0 0 1.0542 -0.1592 -0.3929 O 0 0 0 0 0 0 -0.7137 1.4382 -0.6884 C 0 0 0 0 0 0 -1.1869 2.6545 0.1302 C 0 0 0 0 0 0 0.3967 14.4800 3.0168 H 0 0 0 0 0 0 2.0755 13.9453 2.9278 H 0 0 0 0 0 0 1.6097 15.5050 2.2519 H 0 0 0 0 0 0 1.9016 13.8209 0.4180 H 0 0 0 0 0 0 0.2263 14.3533 0.5051 H 0 0 0 0 0 0 -0.9957 10.3810 1.2407 H 0 0 0 0 0 0 0.3608 9.3295 -1.2856 H 0 0 0 0 0 0 -1.3000 9.8583 -1.1650 H 0 0 0 0 0 0 -1.1029 7.3806 -1.0452 H 0 0 0 0 0 0 -1.8226 8.0263 0.4161 H 0 0 0 0 0 0 -0.2886 8.1983 2.5097 H 0 0 0 0 0 0 1.3584 7.6503 2.3658 H 0 0 0 0 0 0 1.9089 9.5268 0.8457 H 0 0 0 0 0 0 1.2189 10.1344 2.3286 H 0 0 0 0 0 0 -1.5016 5.3681 0.4064 H 0 0 0 0 0 0 3.2862 4.0404 0.2430 H 0 0 0 0 0 0 2.5319 1.6931 0.1917 H 0 0 0 0 0 0 -0.7168 1.6855 -1.7502 H 0 0 0 0 0 0 -1.3951 0.5969 -0.5587 H 0 0 0 0 0 0 -1.4344 2.3443 1.1462 H 0 0 0 0 0 0 -2.0975 3.0642 -0.3078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 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 8 35 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 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 25 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 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 25 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 M CHG 2 18 1 20 -1 M END > ZINC03940600 > 15.639 > 4.59688e-05 > 1 > ZINC03940600-507 $$$$ ZINC03945214 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.0064 -9.7472 1.1649 C 0 0 0 0 0 0 -0.2528 -8.5004 1.5978 C 0 0 0 0 0 0 0.3426 -8.4502 2.6727 O 0 0 0 0 0 0 -0.3225 -7.5184 0.6888 O 0 0 0 0 0 0 0.3177 -6.2734 0.9361 C 0 0 1 0 0 0 0.2848 -6.0438 2.0033 H 0 0 0 0 0 0 1.7911 -6.2480 0.4738 C 0 0 0 0 0 0 2.0546 -4.8156 -0.0337 C 0 0 0 0 0 0 0.7696 -4.0545 0.3155 C 0 0 2 0 0 0 0.8614 -3.8052 1.3761 H 0 0 0 0 0 0 -0.3448 -5.1045 0.1827 C 0 0 2 0 0 0 -1.6103 -4.5407 0.8557 C 0 0 0 0 0 0 -2.0292 -3.1931 0.2246 C 0 0 0 0 0 0 -0.8765 -2.1462 0.2007 C 0 0 1 0 0 0 -0.6574 -1.9491 1.2529 H 0 0 0 0 0 0 0.4424 -2.7325 -0.4089 C 0 0 1 0 0 0 0.3332 -2.9253 -1.4747 H 0 0 0 0 0 0 1.5625 -1.7202 -0.2582 C 0 0 0 0 0 0 1.3175 -0.4026 -0.2274 C 0 0 0 0 0 0 2.2201 0.6641 0.3300 C 0 0 0 0 0 0 1.2957 1.4840 1.0949 N 0 0 0 0 0 0 0.0881 1.2024 0.7829 C 0 0 0 0 0 0 -0.0336 0.2232 -0.3639 C 0 0 2 0 0 0 -1.2564 -0.7561 -0.4132 C 0 0 2 0 0 0 -2.4551 -0.1494 0.3178 C 0 0 0 0 0 0 -2.4375 0.9529 1.0932 C 0 0 0 0 0 0 -1.2030 1.6953 1.3975 C 0 0 0 0 0 0 -1.2238 2.6704 2.1481 O 0 0 0 0 0 0 -1.6699 -0.9118 -1.8973 C 0 0 0 0 0 0 -0.6465 -5.5150 -1.2873 C 0 0 0 0 0 0 -0.5891 -10.1353 0.2363 H 0 0 0 0 0 0 -0.9310 -10.5192 1.9304 H 0 0 0 0 0 0 -2.0589 -9.5147 1.0067 H 0 0 0 0 0 0 2.4541 -6.5200 1.2958 H 0 0 0 0 0 0 1.9621 -6.9636 -0.3311 H 0 0 0 0 0 0 2.9345 -4.3761 0.4367 H 0 0 0 0 0 0 2.2217 -4.8179 -1.1115 H 0 0 0 0 0 0 -1.4287 -4.3943 1.9215 H 0 0 0 0 0 0 -2.4266 -5.2608 0.7874 H 0 0 0 0 0 0 -2.8778 -2.8070 0.7885 H 0 0 0 0 0 0 -2.4037 -3.3763 -0.7804 H 0 0 0 0 0 0 2.5517 -2.0877 -0.0290 H 0 0 0 0 0 0 3.0016 0.2405 0.9627 H 0 0 0 0 0 0 2.6854 1.2431 -0.4696 H 0 0 0 0 0 0 -0.0180 0.8345 -1.2675 H 0 0 0 0 0 0 -3.4055 -0.6384 0.1584 H 0 0 0 0 0 0 -3.3480 1.3118 1.5485 H 0 0 0 0 0 0 -0.8618 -1.3120 -2.5091 H 0 0 0 0 0 0 -2.5333 -1.5632 -2.0259 H 0 0 0 0 0 0 -1.9463 0.0499 -2.3320 H 0 0 0 0 0 0 -0.9727 -4.6820 -1.9063 H 0 0 0 0 0 0 0.2186 -5.9546 -1.7822 H 0 0 0 0 0 0 -1.4410 -6.2606 -1.3250 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 5 6 1 0 0 0 5 11 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 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 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 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 21 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 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 2 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 30 53 1 0 0 0 M END > ZINC03945214 > 5_S_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_30 > 14_S_24_16_13_15 > 16_R_9_14_18_17 > 24_R_23_14_25_29 > 61.5068 > 6.75482e-05 > 1 > 5_S_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_30 > 14_S_24_16_13_15 > 16_R_9_14_18_17 > 23_R_22_19_24_45 > 24_R_23_14_25_29 > 5_S_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_30 > 14_S_24_16_13_15 > 16_R_9_14_18_17 > 23_R_22_19_24_45 > 24_R_23_14_25_29 > ZINC03945214-508 $$$$ ZINC03954030 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.0239 2.3579 -5.6469 C 0 0 0 0 0 0 -1.0384 2.0951 -4.5915 C 0 0 0 0 0 0 -2.1836 1.7969 -4.9262 O 0 0 0 0 0 0 -0.5296 2.2205 -3.3355 O 0 0 0 0 0 0 -1.2658 2.1335 -2.1687 C 0 0 0 0 0 0 -2.6134 2.0975 -2.0452 C 0 0 0 0 0 0 -3.2185 2.0042 -0.7310 C 0 0 0 0 0 0 -4.3942 2.6370 -0.5437 C 0 0 0 0 0 0 -5.0234 2.8956 0.8068 C 0 0 0 0 0 0 -3.9797 2.7137 1.9277 C 0 0 1 0 0 0 -3.2544 3.5106 1.7699 H 0 0 0 0 0 0 -4.5697 2.9121 3.3367 C 0 0 2 0 0 0 -5.2534 2.0754 3.5044 H 0 0 0 0 0 0 -5.4031 4.1583 3.6686 C 0 0 0 0 0 0 -5.4810 4.1399 5.2097 C 0 0 0 0 0 0 -4.3224 3.2380 5.6245 C 0 0 0 0 0 0 -4.0963 2.8756 6.7753 O 0 0 0 0 0 0 -3.4766 2.8622 4.4151 C 0 0 1 0 0 0 -2.8848 1.4439 4.4379 C 0 0 0 0 0 0 -2.3471 1.0359 3.0550 C 0 0 0 0 0 0 -1.2990 0.3956 2.9940 O 0 0 0 0 0 0 -3.2209 1.3422 1.7927 C 0 0 2 0 0 0 -2.4281 1.3064 0.3961 C 0 0 2 0 0 0 -1.0771 2.0909 0.4139 C 0 0 0 0 0 0 -0.3412 2.1132 -0.9539 C 0 0 0 0 0 0 -2.1329 -0.1686 -0.0358 C 0 0 0 0 0 0 -4.5164 0.0348 1.7796 S 0 0 0 0 0 0 -2.3572 3.9302 4.2717 C 0 0 0 0 0 0 0.4412 3.3562 -5.5195 H 0 0 0 0 0 0 0.8278 1.6277 -5.5595 H 0 0 0 0 0 0 -0.4070 2.2845 -6.6452 H 0 0 0 0 0 0 -3.2736 2.1361 -2.8965 H 0 0 0 0 0 0 -4.8910 3.1061 -1.3817 H 0 0 0 0 0 0 -5.3857 3.9238 0.8140 H 0 0 0 0 0 0 -5.9024 2.2629 0.9316 H 0 0 0 0 0 0 -4.9139 5.0671 3.3165 H 0 0 0 0 0 0 -6.3934 4.1177 3.2134 H 0 0 0 0 0 0 -5.3819 5.1348 5.6433 H 0 0 0 0 0 0 -6.4142 3.6964 5.5569 H 0 0 0 0 0 0 -2.0786 1.3810 5.1688 H 0 0 0 0 0 0 -3.6398 0.7186 4.7420 H 0 0 0 0 0 0 -0.3788 1.7001 1.1514 H 0 0 0 0 0 0 -1.2681 3.1224 0.7106 H 0 0 0 0 0 0 0.2951 1.2316 -1.0398 H 0 0 0 0 0 0 0.3300 2.9714 -0.9996 H 0 0 0 0 0 0 -1.4631 -0.2459 -0.8891 H 0 0 0 0 0 0 -1.6689 -0.7481 0.7611 H 0 0 0 0 0 0 -3.0334 -0.6955 -0.3505 H 0 0 0 0 0 0 -3.6479 -0.9788 1.7028 H 0 0 0 0 0 0 -2.7510 4.9461 4.2281 H 0 0 0 0 0 0 -1.6829 3.8912 5.1290 H 0 0 0 0 0 0 -1.7385 3.7855 3.3869 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 5 25 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 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 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 28 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 27 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 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 > ZINC03954030 > 10_S_22_12_9_11 > 12_S_18_10_14_13 > 18_S_16_12_19_28 > 22_R_27_20_23_10 > 23_R_22_7_24_26 > 51.4483 > 0.00010371 > 1 > 10_S_22_12_9_11 > 12_S_18_10_14_13 > 18_S_16_12_19_28 > 22_R_27_20_23_10 > 23_R_22_7_24_26 > 10_S_22_12_9_11 > 12_S_18_10_14_13 > 18_S_16_12_19_28 > 22_R_27_20_23_10 > 23_R_22_7_24_26 > ZINC03954030-509 $$$$ ZINC03962670 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.7013 4.8736 -1.9478 C 0 0 0 0 0 0 -3.1918 3.7048 -1.3089 O 0 0 0 0 0 0 -4.3382 3.1075 -1.7946 C 0 0 0 0 0 0 -5.0659 3.6146 -2.9027 C 0 0 0 0 0 0 -6.2469 2.9882 -3.3541 C 0 0 0 0 0 0 -6.7257 1.8490 -2.6699 C 0 0 0 0 0 0 -6.0134 1.3371 -1.5711 C 0 0 0 0 0 0 -4.8123 1.9396 -1.1426 C 0 0 0 0 0 0 -4.0973 1.3507 0.0445 C 0 0 0 0 0 0 -4.6990 1.2882 1.1181 O 0 0 0 0 0 0 -2.8270 0.8958 -0.1159 N 0 0 0 0 0 0 -2.1633 0.6544 -1.4100 C 0 0 0 0 0 0 -0.7981 1.3620 -1.4791 C 0 0 0 0 0 0 0.0974 0.9981 -0.2788 C 0 0 1 0 0 0 0.3249 -0.0654 -0.3703 H 0 0 0 0 0 0 1.4441 1.7509 -0.2848 C 0 0 0 0 0 0 1.2954 3.2364 0.0880 C 0 0 0 0 0 0 0.5677 3.4024 1.4301 C 0 0 0 0 0 0 -0.7948 2.6931 1.4145 C 0 0 0 0 0 0 -0.6518 1.1968 1.0593 C 0 0 1 0 0 0 -0.0532 0.7368 1.8474 H 0 0 0 0 0 0 -2.0136 0.4714 1.0352 C 0 0 0 0 0 0 -6.9158 3.5718 -4.4637 N 0 0 0 0 0 0 -7.8903 3.0153 -5.2737 C 0 0 0 0 0 0 -8.3834 1.8915 -5.2007 O 0 0 0 0 0 0 -8.2183 3.9236 -6.1958 O 0 0 0 0 0 0 -9.2058 3.5980 -7.1592 C 0 0 0 0 0 0 -2.4423 4.6795 -2.9894 H 0 0 0 0 0 0 -3.4233 5.6896 -1.8968 H 0 0 0 0 0 0 -1.7948 5.2030 -1.4399 H 0 0 0 0 0 0 -4.7296 4.4962 -3.4246 H 0 0 0 0 0 0 -7.6417 1.3559 -2.9591 H 0 0 0 0 0 0 -6.3926 0.4698 -1.0494 H 0 0 0 0 0 0 -2.0197 -0.4214 -1.5156 H 0 0 0 0 0 0 -2.7649 0.9461 -2.2698 H 0 0 0 0 0 0 -0.9566 2.4383 -1.5200 H 0 0 0 0 0 0 -0.2962 1.0977 -2.4103 H 0 0 0 0 0 0 2.1178 1.2759 0.4298 H 0 0 0 0 0 0 1.9254 1.6559 -1.2589 H 0 0 0 0 0 0 2.2792 3.7038 0.1411 H 0 0 0 0 0 0 0.7505 3.7667 -0.6934 H 0 0 0 0 0 0 1.1826 2.9958 2.2342 H 0 0 0 0 0 0 0.4320 4.4615 1.6517 H 0 0 0 0 0 0 -1.2717 2.7978 2.3898 H 0 0 0 0 0 0 -1.4543 3.1924 0.7044 H 0 0 0 0 0 0 -1.8591 -0.6058 0.9648 H 0 0 0 0 0 0 -2.5191 0.6317 1.9892 H 0 0 0 0 0 0 -6.6321 4.4944 -4.7495 H 0 0 0 0 0 0 -10.1572 3.3686 -6.6773 H 0 0 0 0 0 0 -9.3592 4.4392 -7.8347 H 0 0 0 0 0 0 -8.8999 2.7348 -7.7519 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 23 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 9 11 1 0 0 0 11 22 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 1 0 0 0 14 20 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 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 19 44 1 0 0 0 19 45 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 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 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03962670 > 14_R_20_13_16_15 > 20_R_22_14_19_21 > 32.9934 > 6.3608e-05 > 1 > 14_R_20_13_16_15 > 20_R_22_14_19_21 > 14_R_20_13_16_15 > 20_R_22_14_19_21 > ZINC03962670-510 $$$$ ZINC03963806 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.1108 3.4541 0.6413 C 0 0 0 0 0 0 5.5219 2.4945 -0.2224 O 0 0 0 0 0 0 4.1646 2.2652 -0.1260 C 0 0 0 0 0 0 3.3230 2.9209 0.8069 C 0 0 0 0 0 0 1.9444 2.6357 0.8497 C 0 0 0 0 0 0 1.3856 1.6984 -0.0387 C 0 0 0 0 0 0 2.2200 1.0414 -0.9650 C 0 0 0 0 0 0 3.6091 1.3178 -1.0169 C 0 0 0 0 0 0 4.4747 0.7092 -1.9025 O 0 0 0 0 0 0 3.9476 -0.2191 -2.8377 C 0 0 0 0 0 0 -0.1143 1.4062 -0.0234 C 0 0 2 0 0 0 -0.2132 0.3202 -0.0727 H 0 0 0 0 0 0 -0.7846 1.9982 -1.2707 C 0 0 0 0 0 0 -2.3093 1.8254 -1.2914 C 0 0 0 0 0 0 -2.9779 1.8964 -2.3794 N 0 0 0 0 0 0 -2.1358 2.1839 -3.5000 O 0 0 0 0 0 0 -2.9732 1.5929 0.0425 C 0 0 0 0 0 0 -2.2306 1.6410 1.1898 C 0 0 0 0 0 0 -0.8437 1.8199 1.1791 N 0 0 0 0 0 0 -0.0751 2.3623 2.3054 C 0 0 0 0 0 0 1.0438 3.3106 1.8582 C 0 0 0 0 0 0 -2.8233 1.4528 2.5912 C 0 0 0 0 0 0 -4.2057 0.7968 2.5774 C 0 0 0 0 0 0 -5.0988 1.4631 1.5331 C 0 0 0 0 0 0 -4.4555 1.3713 0.1510 C 0 0 0 0 0 0 -5.2082 1.0991 -0.7842 O 0 0 0 0 0 0 5.6821 4.4453 0.4878 H 0 0 0 0 0 0 6.0014 3.1683 1.6882 H 0 0 0 0 0 0 7.1776 3.5206 0.4283 H 0 0 0 0 0 0 3.7181 3.6450 1.5018 H 0 0 0 0 0 0 1.7694 0.3266 -1.6353 H 0 0 0 0 0 0 3.4993 -1.0783 -2.3372 H 0 0 0 0 0 0 3.2089 0.2479 -3.4906 H 0 0 0 0 0 0 4.7554 -0.5905 -3.4681 H 0 0 0 0 0 0 -0.5678 3.0644 -1.3374 H 0 0 0 0 0 0 -0.3392 1.5292 -2.1477 H 0 0 0 0 0 0 -2.7617 2.2142 -4.2111 H 0 0 0 0 0 0 0.3532 1.5261 2.8598 H 0 0 0 0 0 0 -0.7208 2.9012 2.9977 H 0 0 0 0 0 0 1.6231 3.6357 2.7230 H 0 0 0 0 0 0 0.6185 4.2056 1.4025 H 0 0 0 0 0 0 -2.1520 0.8652 3.2195 H 0 0 0 0 0 0 -2.9160 2.4366 3.0536 H 0 0 0 0 0 0 -4.1087 -0.2667 2.3517 H 0 0 0 0 0 0 -4.6643 0.8622 3.5644 H 0 0 0 0 0 0 -6.0773 0.9829 1.5064 H 0 0 0 0 0 0 -5.2604 2.5134 1.7750 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 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 35 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 16 37 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 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 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 26 2 0 0 0 M END > ZINC03963806 > 11_S_19_6_13_12 > 47.2319 > 9.00007e-05 > 1 > 11_S_19_6_13_12 > 11_S_19_6_13_12 > ZINC03963806-511 $$$$ ZINC03969841 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.6706 6.6094 -1.3350 C 0 0 0 0 0 0 -0.4576 5.9765 -0.7481 O 0 0 0 0 0 0 -0.3146 4.6778 -0.3053 C 0 0 0 0 0 0 0.8961 3.9448 -0.3422 C 0 0 0 0 0 0 0.9558 2.6100 0.1274 C 0 0 0 0 0 0 -0.2134 2.0184 0.6683 C 0 0 0 0 0 0 -1.4178 2.7454 0.7079 C 0 0 0 0 0 0 -1.4644 4.0627 0.2216 C 0 0 0 0 0 0 -2.6238 4.7756 0.2602 O 0 0 0 0 0 0 -0.1952 0.4201 1.3260 Cl 0 0 0 0 0 0 2.2790 1.8326 0.0796 C 0 0 2 0 0 0 3.0100 1.9589 1.4484 C 0 0 2 0 0 0 4.1615 2.9604 1.4234 C 0 0 0 0 0 0 4.7033 3.2698 2.8061 C 0 0 0 0 0 0 5.2439 1.9730 3.4531 C 0 0 0 0 0 0 4.2491 0.7867 3.4012 C 0 0 0 0 0 0 3.6053 0.6596 2.0156 C 0 0 0 0 0 0 3.5764 -0.4157 1.4202 O 0 0 0 0 0 0 4.6954 3.4207 0.3614 N 0 0 0 0 0 0 4.3047 2.9729 -0.9074 C 0 0 0 0 0 0 3.1879 2.2207 -1.0894 C 0 0 0 0 0 0 2.8175 1.7274 -2.4423 C 0 0 0 0 0 0 1.7811 1.1088 -2.6768 O 0 0 0 0 0 0 3.7757 2.0025 -3.6018 C 0 0 0 0 0 0 4.5046 3.3400 -3.4126 C 0 0 0 0 0 0 5.2140 3.3975 -2.0519 C 0 0 0 0 0 0 0.3930 7.6123 -1.6594 H 0 0 0 0 0 0 1.4885 6.7095 -0.6201 H 0 0 0 0 0 0 1.0223 6.0652 -2.2128 H 0 0 0 0 0 0 1.7932 4.4017 -0.7281 H 0 0 0 0 0 0 -2.3077 2.2919 1.1185 H 0 0 0 0 0 0 -2.4681 5.6286 -0.1230 H 0 0 0 0 0 0 2.0209 0.7874 -0.0945 H 0 0 0 0 0 0 5.4915 4.0215 2.7390 H 0 0 0 0 0 0 3.9063 3.7005 3.4135 H 0 0 0 0 0 0 6.1616 1.6794 2.9400 H 0 0 0 0 0 0 5.5298 2.1686 4.4868 H 0 0 0 0 0 0 4.7501 -0.1475 3.6569 H 0 0 0 0 0 0 3.4517 0.9304 4.1304 H 0 0 0 0 0 0 2.2875 2.2882 2.1951 H 0 0 0 0 0 0 3.2151 2.0021 -4.5369 H 0 0 0 0 0 0 4.4917 1.1825 -3.6566 H 0 0 0 0 0 0 3.7861 4.1581 -3.4858 H 0 0 0 0 0 0 5.2255 3.4915 -4.2165 H 0 0 0 0 0 0 5.5923 4.4047 -1.8701 H 0 0 0 0 0 0 6.0810 2.7352 -2.0562 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 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 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 2 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 22 23 2 0 0 0 22 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 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03969841 > 11_R_5_21_12_33 > 20.8577 > 8.80267e-05 > 1 > 11_R_5_21_12_33 > 12_R_17_13_11_40 > 11_R_5_21_12_33 > 12_R_17_13_11_40 > ZINC03969841-512 $$$$ ZINC03969841 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.2226 6.6564 -0.5443 C 0 0 0 0 0 0 -0.0134 5.9583 -0.6043 O 0 0 0 0 0 0 0.0063 4.5891 -0.4366 C 0 0 0 0 0 0 1.1750 3.8256 -0.2066 C 0 0 0 0 0 0 1.1196 2.4187 -0.0562 C 0 0 0 0 0 0 -0.1481 1.7768 -0.1052 C 0 0 0 0 0 0 -1.3119 2.5357 -0.3324 C 0 0 0 0 0 0 -1.2320 3.9278 -0.5009 C 0 0 0 0 0 0 -2.3542 4.6670 -0.7208 O 0 0 0 0 0 0 -0.3351 0.0734 0.1259 Cl 0 0 0 0 0 0 2.4286 1.6347 0.1702 C 0 0 2 0 0 0 3.0878 2.0500 1.5188 C 0 0 2 0 0 0 4.3762 2.8688 1.3518 C 0 0 0 0 0 0 5.2518 3.0246 2.3649 C 0 0 0 0 0 0 5.1315 2.3212 3.7127 C 0 0 0 0 0 0 3.9223 1.3608 3.8460 C 0 0 0 0 0 0 3.3953 0.8985 2.4893 C 0 0 0 0 0 0 3.2506 -0.2916 2.2178 O 0 0 0 0 0 0 4.7121 3.4513 0.1302 N 0 0 0 0 0 0 4.3207 2.9401 -0.9677 C 0 0 0 0 0 0 3.4327 1.6803 -1.0222 C 0 0 2 0 0 0 2.7823 1.3687 -2.3920 C 0 0 0 0 0 0 1.8754 0.5464 -2.4938 O 0 0 0 0 0 0 3.3263 2.0357 -3.6522 C 0 0 0 0 0 0 3.7168 3.4887 -3.3793 C 0 0 0 0 0 0 4.7749 3.5705 -2.2759 C 0 0 0 0 0 0 1.0436 7.7204 -0.6989 H 0 0 0 0 0 0 1.6991 6.5413 0.4304 H 0 0 0 0 0 0 1.9089 6.3214 -1.3235 H 0 0 0 0 0 0 2.1312 4.3157 -0.1357 H 0 0 0 0 0 0 -2.2726 2.0442 -0.3743 H 0 0 0 0 0 0 -2.1077 5.5785 -0.8036 H 0 0 0 0 0 0 2.1538 0.5853 0.2349 H 0 0 0 0 0 0 4.1218 0.8511 -0.8613 H 0 0 0 0 0 0 6.1490 3.6100 2.2138 H 0 0 0 0 0 0 6.0494 1.7520 3.8633 H 0 0 0 0 0 0 5.1013 3.0729 4.5017 H 0 0 0 0 0 0 4.1810 0.4950 4.4560 H 0 0 0 0 0 0 3.1033 1.8693 4.3545 H 0 0 0 0 0 0 2.3845 2.6831 2.0601 H 0 0 0 0 0 0 2.5644 1.9889 -4.4310 H 0 0 0 0 0 0 4.1833 1.4644 -4.0089 H 0 0 0 0 0 0 2.8341 4.0668 -3.0982 H 0 0 0 0 0 0 4.1017 3.9419 -4.2932 H 0 0 0 0 0 0 5.0351 4.6157 -2.1004 H 0 0 0 0 0 0 5.6930 3.0767 -2.5968 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 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 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 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 2 0 0 0 19 20 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 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 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03969841 > 11_S_5_12_21_33 > 23.7405 > 5.36069e-05 > 1 > 11_S_5_12_21_33 > 12_R_17_13_11_40 > 21_R_22_20_11_34 > 11_S_5_12_21_33 > 12_R_17_13_11_40 > 21_R_22_20_11_34 > ZINC03969841-513 $$$$ ZINC03969841 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.1514 6.5306 -0.2263 C 0 0 0 0 0 0 -0.0591 5.7913 -0.3063 O 0 0 0 0 0 0 0.0162 4.4153 -0.2399 C 0 0 0 0 0 0 1.2204 3.6829 -0.1152 C 0 0 0 0 0 0 1.2174 2.2682 -0.0602 C 0 0 0 0 0 0 -0.0254 1.5820 -0.1148 C 0 0 0 0 0 0 -1.2240 2.3099 -0.2382 C 0 0 0 0 0 0 -1.1999 3.7131 -0.3026 C 0 0 0 0 0 0 -2.3555 4.4236 -0.4230 O 0 0 0 0 0 0 -0.1325 -0.1419 -0.0319 Cl 0 0 0 0 0 0 2.5571 1.5188 0.0657 C 0 0 2 0 0 0 3.3222 1.9407 1.3200 C 0 0 0 0 0 0 4.3735 2.7987 1.2516 C 0 0 0 0 0 0 5.1741 3.2294 2.4720 C 0 0 0 0 0 0 5.0688 2.2166 3.6211 C 0 0 0 0 0 0 3.6075 1.8319 3.8915 C 0 0 0 0 0 0 2.9177 1.3399 2.6181 C 0 0 0 0 0 0 2.0501 0.4760 2.7236 O 0 0 0 0 0 0 4.7985 3.3425 0.0313 N 0 0 0 0 0 0 4.4215 2.8648 -1.0901 C 0 0 0 0 0 0 3.4851 1.6421 -1.1861 C 0 0 2 0 0 0 2.7747 1.4437 -2.5465 C 0 0 0 0 0 0 1.8196 0.6807 -2.6630 O 0 0 0 0 0 0 3.3374 2.1261 -3.7918 C 0 0 0 0 0 0 3.8637 3.5279 -3.4740 C 0 0 0 0 0 0 4.9357 3.4799 -2.3812 C 0 0 0 0 0 0 0.9279 7.5957 -0.2860 H 0 0 0 0 0 0 1.6648 6.3546 0.7202 H 0 0 0 0 0 0 1.8224 6.2882 -1.0516 H 0 0 0 0 0 0 2.1642 4.1993 -0.0570 H 0 0 0 0 0 0 -2.1668 1.7856 -0.2831 H 0 0 0 0 0 0 -2.1436 5.3471 -0.4428 H 0 0 0 0 0 0 2.3631 0.4526 0.1694 H 0 0 0 0 0 0 6.2203 3.3743 2.1976 H 0 0 0 0 0 0 4.7993 4.2013 2.7962 H 0 0 0 0 0 0 5.6393 1.3203 3.3720 H 0 0 0 0 0 0 5.5217 2.6272 4.5240 H 0 0 0 0 0 0 3.5530 1.0521 4.6516 H 0 0 0 0 0 0 3.0521 2.6891 4.2718 H 0 0 0 0 0 0 4.1613 0.7895 -1.1262 H 0 0 0 0 0 0 2.5526 2.1801 -4.5471 H 0 0 0 0 0 0 4.1306 1.5009 -4.2018 H 0 0 0 0 0 0 3.0397 4.1737 -3.1637 H 0 0 0 0 0 0 4.2790 3.9751 -4.3775 H 0 0 0 0 0 0 5.2974 4.4899 -2.1808 H 0 0 0 0 0 0 5.7989 2.9063 -2.7210 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 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 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 2 0 0 0 19 20 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 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 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03969841 > 11_S_5_12_21_33 > 23.8868 > 8.6254e-05 > 1 > 11_S_5_12_21_33 > 21_R_22_20_11_40 > 11_S_5_12_21_33 > 21_R_22_20_11_40 > ZINC03969841-514 $$$$ ZINC03969842 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.2420 -2.6577 -5.5050 C 0 0 0 0 0 0 5.3677 -1.9587 -4.4626 C 0 0 0 0 0 0 4.2940 -1.3193 -5.1370 O 0 0 0 0 0 0 3.3643 -0.6406 -4.3756 C 0 0 0 0 0 0 3.4196 -0.5056 -2.9667 C 0 0 0 0 0 0 2.4143 0.1990 -2.2677 C 0 0 0 0 0 0 1.3492 0.7831 -2.9906 C 0 0 0 0 0 0 1.2891 0.6574 -4.3903 C 0 0 0 0 0 0 2.2925 -0.0520 -5.0719 C 0 0 0 0 0 0 2.2465 -0.1871 -6.4247 O 0 0 0 0 0 0 2.4919 0.3155 -0.7399 C 0 0 2 0 0 0 1.4881 -0.6100 0.0086 C 0 0 1 0 0 0 0.1125 0.0681 0.1615 C 0 0 0 0 0 0 -1.1211 -0.8156 0.1935 C 0 0 0 0 0 0 -1.0282 -1.9630 -0.8170 C 0 0 0 0 0 0 0.1766 -2.8631 -0.5264 C 0 0 0 0 0 0 1.4871 -2.0771 -0.4797 C 0 0 0 0 0 0 2.5428 -2.6497 -0.7460 O 0 0 0 0 0 0 0.0002 1.3345 0.2845 N 0 0 0 0 0 0 1.1181 2.1821 0.2354 C 0 0 0 0 0 0 2.3102 1.7528 -0.2564 C 0 0 0 0 0 0 3.4915 2.6535 -0.2911 C 0 0 0 0 0 0 4.6009 2.2978 -0.6862 O 0 0 0 0 0 0 3.3335 4.0833 0.2321 C 0 0 0 0 0 0 1.8906 4.5881 0.0804 C 0 0 0 0 0 0 0.8871 3.6094 0.7076 C 0 0 0 0 0 0 5.6698 -3.4029 -6.0579 H 0 0 0 0 0 0 6.6429 -1.9410 -6.2220 H 0 0 0 0 0 0 7.0829 -3.1643 -5.0313 H 0 0 0 0 0 0 5.9638 -1.2267 -3.9152 H 0 0 0 0 0 0 4.9878 -2.6931 -3.7501 H 0 0 0 0 0 0 4.2237 -0.9474 -2.3982 H 0 0 0 0 0 0 0.5699 1.3324 -2.4829 H 0 0 0 0 0 0 0.4755 1.1040 -4.9427 H 0 0 0 0 0 0 3.0095 -0.6840 -6.6888 H 0 0 0 0 0 0 3.4893 -0.0068 -0.4355 H 0 0 0 0 0 0 -1.2510 -1.2037 1.2043 H 0 0 0 0 0 0 -2.0031 -0.2099 -0.0218 H 0 0 0 0 0 0 -0.9585 -1.5643 -1.8313 H 0 0 0 0 0 0 -1.9423 -2.5564 -0.7847 H 0 0 0 0 0 0 0.2602 -3.6365 -1.2907 H 0 0 0 0 0 0 0.0489 -3.3737 0.4281 H 0 0 0 0 0 0 1.8636 -0.6818 1.0291 H 0 0 0 0 0 0 4.0225 4.7363 -0.3041 H 0 0 0 0 0 0 3.6309 4.0968 1.2805 H 0 0 0 0 0 0 1.6614 4.7156 -0.9791 H 0 0 0 0 0 0 1.7878 5.5728 0.5370 H 0 0 0 0 0 0 -0.1324 3.9172 0.4696 H 0 0 0 0 0 0 0.9740 3.6276 1.7948 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 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 21 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 19 2 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 2 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 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 26 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 M END > ZINC03969842 > 11_S_21_6_12_36 > 18.7985 > 8.68671e-05 > 1 > 11_S_21_6_12_36 > 12_S_17_13_11_43 > 11_S_21_6_12_36 > 12_S_17_13_11_43 > ZINC03969842-515 $$$$ ZINC03969842 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.8998 -2.3354 -5.0466 C 0 0 0 0 0 0 5.7572 -1.7295 -4.2299 C 0 0 0 0 0 0 4.8066 -1.1803 -5.1309 O 0 0 0 0 0 0 3.6805 -0.5862 -4.5985 C 0 0 0 0 0 0 3.4091 -0.4688 -3.2133 C 0 0 0 0 0 0 2.2274 0.1573 -2.7604 C 0 0 0 0 0 0 1.3068 0.6687 -3.7028 C 0 0 0 0 0 0 1.5692 0.5569 -5.0804 C 0 0 0 0 0 0 2.7504 -0.0667 -5.5182 C 0 0 0 0 0 0 3.0195 -0.1823 -6.8465 O 0 0 0 0 0 0 1.9609 0.2735 -1.2579 C 0 0 2 0 0 0 0.6859 -0.5322 -0.8838 C 0 0 2 0 0 0 -0.0586 0.0085 0.3379 C 0 0 0 0 0 0 -1.0646 -0.7017 0.8752 C 0 0 0 0 0 0 -1.4420 -2.0719 0.3470 C 0 0 0 0 0 0 -0.2179 -2.8884 -0.1357 C 0 0 0 0 0 0 0.9357 -2.0456 -0.6975 C 0 0 0 0 0 0 2.0034 -2.5813 -0.9919 O 0 0 0 0 0 0 0.2345 1.2381 0.9187 N 0 0 0 0 0 0 1.0972 2.0344 0.4353 C 0 0 0 0 0 0 1.9142 1.7710 -0.8391 C 0 0 1 0 0 0 3.3118 2.4210 -0.7236 C 0 0 0 0 0 0 4.3544 1.8044 -0.9382 O 0 0 0 0 0 0 3.3682 3.8982 -0.3295 C 0 0 0 0 0 0 2.0218 4.4043 0.2183 C 0 0 0 0 0 0 1.3324 3.3729 1.1306 C 0 0 0 0 0 0 6.5333 -3.1221 -5.7063 H 0 0 0 0 0 0 7.3839 -1.5775 -5.6627 H 0 0 0 0 0 0 7.6564 -2.7706 -4.3938 H 0 0 0 0 0 0 6.1492 -0.9539 -3.5697 H 0 0 0 0 0 0 5.2962 -2.5031 -3.6135 H 0 0 0 0 0 0 4.0969 -0.8543 -2.4761 H 0 0 0 0 0 0 0.3941 1.1470 -3.3791 H 0 0 0 0 0 0 0.8676 0.9463 -5.8032 H 0 0 0 0 0 0 3.8497 -0.6324 -6.9307 H 0 0 0 0 0 0 2.7937 -0.1811 -0.7169 H 0 0 0 0 0 0 1.3944 2.3180 -1.6240 H 0 0 0 0 0 0 -1.6311 -0.3162 1.7122 H 0 0 0 0 0 0 -2.1627 -1.9458 -0.4616 H 0 0 0 0 0 0 -1.9514 -2.6225 1.1382 H 0 0 0 0 0 0 -0.5191 -3.6266 -0.8789 H 0 0 0 0 0 0 0.1905 -3.4477 0.7061 H 0 0 0 0 0 0 -0.0310 -0.4409 -1.6989 H 0 0 0 0 0 0 3.6882 4.4918 -1.1861 H 0 0 0 0 0 0 4.1398 4.0024 0.4338 H 0 0 0 0 0 0 1.3615 4.6575 -0.6130 H 0 0 0 0 0 0 2.1798 5.3323 0.7685 H 0 0 0 0 0 0 0.3754 3.7688 1.4743 H 0 0 0 0 0 0 1.9332 3.1992 2.0245 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 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 21 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 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 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 2 0 0 0 19 20 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 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 26 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 M END > ZINC03969842 > 11_S_6_12_21_36 > 17.0883 > 8.36243e-05 > 1 > 11_S_6_12_21_36 > 12_R_17_13_11_43 > 21_S_22_20_11_37 > 11_S_6_12_21_36 > 12_R_17_13_11_43 > 21_S_22_20_11_37 > ZINC03969842-516 $$$$ ZINC03969842 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.0214 -1.7299 -5.3051 C 0 0 0 0 0 0 5.8730 -1.3095 -4.3864 C 0 0 0 0 0 0 4.7431 -1.0099 -5.1928 O 0 0 0 0 0 0 3.5784 -0.6284 -4.5582 C 0 0 0 0 0 0 3.4380 -0.4717 -3.1573 C 0 0 0 0 0 0 2.2032 -0.0757 -2.5990 C 0 0 0 0 0 0 1.1013 0.1741 -3.4469 C 0 0 0 0 0 0 1.2334 0.0214 -4.8391 C 0 0 0 0 0 0 2.4665 -0.3772 -5.3841 C 0 0 0 0 0 0 2.6121 -0.5255 -6.7285 O 0 0 0 0 0 0 2.0769 0.1090 -1.0858 C 0 0 2 0 0 0 0.8596 -0.5980 -0.4771 C 0 0 0 0 0 0 -0.0035 0.0391 0.3555 C 0 0 0 0 0 0 -1.2253 -0.6391 0.9562 C 0 0 0 0 0 0 -1.6992 -1.8149 0.0946 C 0 0 0 0 0 0 -0.5426 -2.7782 -0.2001 C 0 0 0 0 0 0 0.6858 -2.0544 -0.7586 C 0 0 0 0 0 0 1.5120 -2.7312 -1.3685 O 0 0 0 0 0 0 0.1681 1.3734 0.7342 N 0 0 0 0 0 0 1.1127 2.0997 0.2897 C 0 0 0 0 0 0 2.1257 1.6338 -0.7641 C 0 0 1 0 0 0 3.5379 2.1763 -0.4606 C 0 0 0 0 0 0 4.5467 1.4754 -0.5295 O 0 0 0 0 0 0 3.6612 3.6575 -0.0951 C 0 0 0 0 0 0 2.2898 4.3519 -0.0125 C 0 0 0 0 0 0 1.2609 3.5327 0.7899 C 0 0 0 0 0 0 6.7519 -2.6108 -5.8880 H 0 0 0 0 0 0 7.2772 -0.9309 -6.0011 H 0 0 0 0 0 0 7.9140 -1.9704 -4.7275 H 0 0 0 0 0 0 6.1695 -0.4348 -3.8052 H 0 0 0 0 0 0 5.6426 -2.1198 -3.6925 H 0 0 0 0 0 0 4.2678 -0.6491 -2.4902 H 0 0 0 0 0 0 0.1509 0.4827 -3.0362 H 0 0 0 0 0 0 0.3926 0.2083 -5.4906 H 0 0 0 0 0 0 3.4999 -0.8163 -6.8894 H 0 0 0 0 0 0 2.9237 -0.3938 -0.6159 H 0 0 0 0 0 0 -0.9691 -0.9847 1.9587 H 0 0 0 0 0 0 -2.0327 0.0860 1.0716 H 0 0 0 0 0 0 -2.1106 -1.4403 -0.8442 H 0 0 0 0 0 0 -2.5091 -2.3448 0.5966 H 0 0 0 0 0 0 -0.8571 -3.5433 -0.9102 H 0 0 0 0 0 0 -0.2423 -3.2948 0.7114 H 0 0 0 0 0 0 1.8206 2.1516 -1.6731 H 0 0 0 0 0 0 4.3016 4.1548 -0.8239 H 0 0 0 0 0 0 4.1689 3.7197 0.8677 H 0 0 0 0 0 0 1.9109 4.5306 -1.0203 H 0 0 0 0 0 0 2.4066 5.3366 0.4410 H 0 0 0 0 0 0 0.2874 4.0238 0.7536 H 0 0 0 0 0 0 1.5507 3.5005 1.8411 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 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 21 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 2 0 0 0 19 20 2 0 0 0 20 26 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 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 26 49 1 0 0 0 M END > ZINC03969842 > 11_R_12_6_21_36 > 19.2135 > 5.42098e-05 > 1 > 11_R_12_6_21_36 > 21_S_22_20_11_43 > 11_R_12_6_21_36 > 21_S_22_20_11_43 > ZINC03969842-517 $$$$ ZINC03969898 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.1199 -2.9848 6.3395 C 0 0 0 0 0 0 -2.5365 -1.8800 5.6651 O 0 0 0 0 0 0 -3.3421 -1.1194 4.8467 C 0 0 0 0 0 0 -4.7049 -1.3946 4.5885 C 0 0 0 0 0 0 -5.4469 -0.5679 3.7247 C 0 0 0 0 0 0 -4.8487 0.5573 3.1075 C 0 0 0 0 0 0 -3.4914 0.8491 3.3799 C 0 0 0 0 0 0 -2.7502 -0.0010 4.2325 C 0 0 0 0 0 0 -2.8291 2.0667 2.7243 C 0 0 2 0 0 0 -2.3648 1.6893 1.2884 C 0 0 2 0 0 0 -0.8570 1.4794 1.1768 C 0 0 0 0 0 0 -0.4405 0.8773 -0.1522 C 0 0 0 0 0 0 -0.8615 1.8163 -1.3061 C 0 0 0 0 0 0 -2.3453 2.2537 -1.2419 C 0 0 0 0 0 0 -2.7376 2.6839 0.1763 C 0 0 0 0 0 0 -3.3133 3.7516 0.3798 O 0 0 0 0 0 0 -0.0078 1.8491 2.0520 N 0 0 0 0 0 0 -0.3966 2.5532 3.1990 C 0 0 0 0 0 0 -1.7020 2.6910 3.5504 C 0 0 0 0 0 0 -2.0854 3.4869 4.7479 C 0 0 0 0 0 0 -3.2470 3.6294 5.1272 O 0 0 0 0 0 0 -0.9799 4.1870 5.5405 C 0 0 0 0 0 0 0.3395 3.4062 5.4711 C 0 0 0 0 0 0 0.7468 3.1374 4.0159 C 0 0 0 0 0 0 -5.5141 1.3796 2.2233 O 0 0 0 0 0 0 -6.9255 1.2628 2.1258 C 0 0 0 0 0 0 -2.3652 -3.4654 6.9619 H 0 0 0 0 0 0 -3.9337 -2.6684 6.9935 H 0 0 0 0 0 0 -3.4901 -3.7311 5.6353 H 0 0 0 0 0 0 -5.2047 -2.2403 5.0341 H 0 0 0 0 0 0 -6.4785 -0.8262 3.5446 H 0 0 0 0 0 0 -1.7069 0.1953 4.4302 H 0 0 0 0 0 0 -3.6009 2.8352 2.6617 H 0 0 0 0 0 0 -0.9092 -0.1015 -0.2610 H 0 0 0 0 0 0 0.6383 0.7142 -0.1657 H 0 0 0 0 0 0 -0.2337 2.7091 -1.2812 H 0 0 0 0 0 0 -0.6602 1.3360 -2.2638 H 0 0 0 0 0 0 -2.5357 3.0726 -1.9363 H 0 0 0 0 0 0 -2.9950 1.4290 -1.5347 H 0 0 0 0 0 0 -2.8558 0.7578 1.0070 H 0 0 0 0 0 0 -1.3011 4.3005 6.5760 H 0 0 0 0 0 0 -0.8504 5.1895 5.1329 H 0 0 0 0 0 0 0.2283 2.4582 6.0004 H 0 0 0 0 0 0 1.1286 3.9552 5.9854 H 0 0 0 0 0 0 1.6036 2.4623 3.9874 H 0 0 0 0 0 0 1.0641 4.0657 3.5387 H 0 0 0 0 0 0 -7.4040 1.3669 3.1007 H 0 0 0 0 0 0 -7.3069 2.0580 1.4853 H 0 0 0 0 0 0 -7.2159 0.3117 1.6784 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 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 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 17 2 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 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 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 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03969898 > 9_S_19_7_10_33 > 26.3225 > 7.94861e-05 > 1 > 9_S_19_7_10_33 > 10_R_15_11_9_40 > 9_S_19_7_10_33 > 10_R_15_11_9_40 > ZINC03969898-518 $$$$ ZINC03969898 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.8092 -3.5486 5.2984 C 0 0 0 0 0 0 -3.0334 -2.4992 4.7385 O 0 0 0 0 0 0 -3.6890 -1.3658 4.3106 C 0 0 0 0 0 0 -5.0844 -1.1635 4.4108 C 0 0 0 0 0 0 -5.6647 0.0309 3.9460 C 0 0 0 0 0 0 -4.8687 1.0515 3.3704 C 0 0 0 0 0 0 -3.4698 0.8534 3.2691 C 0 0 0 0 0 0 -2.8998 -0.3518 3.7396 C 0 0 0 0 0 0 -2.5636 1.9300 2.6516 C 0 0 2 0 0 0 -1.8452 1.3706 1.3918 C 0 0 2 0 0 0 -0.5899 2.1659 1.0105 C 0 0 0 0 0 0 -0.1355 2.2370 -0.2575 C 0 0 0 0 0 0 -0.8328 1.6126 -1.4582 C 0 0 0 0 0 0 -2.0372 0.7180 -1.0958 C 0 0 0 0 0 0 -2.7517 1.2208 0.1540 C 0 0 0 0 0 0 -3.9570 1.4617 0.1462 O 0 0 0 0 0 0 0.1454 2.8615 1.9654 N 0 0 0 0 0 0 -0.2543 3.0133 3.1614 C 0 0 0 0 0 0 -1.5721 2.4628 3.7290 C 0 0 1 0 0 0 -2.1861 3.4889 4.7069 C 0 0 0 0 0 0 -3.3463 3.8855 4.6274 O 0 0 0 0 0 0 -1.2807 4.0135 5.8235 C 0 0 0 0 0 0 0.1925 3.6227 5.6066 C 0 0 0 0 0 0 0.6336 3.7801 4.1389 C 0 0 0 0 0 0 -5.3882 2.2396 2.9037 O 0 0 0 0 0 0 -6.7959 2.4110 2.8875 C 0 0 0 0 0 0 -3.1524 -4.3729 5.5760 H 0 0 0 0 0 0 -4.3283 -3.2226 6.2007 H 0 0 0 0 0 0 -4.5359 -3.9333 4.5815 H 0 0 0 0 0 0 -5.7353 -1.9085 4.8408 H 0 0 0 0 0 0 -6.7329 0.1411 4.0454 H 0 0 0 0 0 0 -1.8351 -0.5140 3.6652 H 0 0 0 0 0 0 -3.1604 2.7778 2.3121 H 0 0 0 0 0 0 -1.2747 1.6152 4.3439 H 0 0 0 0 0 0 0.7522 2.8156 -0.4755 H 0 0 0 0 0 0 -1.1656 2.4234 -2.1072 H 0 0 0 0 0 0 -0.1035 1.0358 -2.0271 H 0 0 0 0 0 0 -2.7401 0.6559 -1.9268 H 0 0 0 0 0 0 -1.6967 -0.2967 -0.8901 H 0 0 0 0 0 0 -1.4760 0.3715 1.6178 H 0 0 0 0 0 0 -1.6425 3.6487 6.7850 H 0 0 0 0 0 0 -1.3775 5.0993 5.8394 H 0 0 0 0 0 0 0.3465 2.5909 5.9269 H 0 0 0 0 0 0 0.8290 4.2330 6.2478 H 0 0 0 0 0 0 1.6639 3.4399 4.0251 H 0 0 0 0 0 0 0.6240 4.8341 3.8577 H 0 0 0 0 0 0 -7.2085 2.4075 3.8970 H 0 0 0 0 0 0 -7.0325 3.3753 2.4385 H 0 0 0 0 0 0 -7.2845 1.6403 2.2899 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 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 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 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 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 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 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 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03969898 > 9_S_7_10_19_33 > 28.0176 > 9.92344e-05 > 1 > 9_S_7_10_19_33 > 10_R_15_11_9_40 > 19_S_20_18_9_34 > 9_S_7_10_19_33 > 10_R_15_11_9_40 > 19_S_20_18_9_34 > ZINC03969898-519 $$$$ ZINC03969898 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.4252 -3.9413 4.2969 C 0 0 0 0 0 0 -2.8140 -2.7887 3.7368 O 0 0 0 0 0 0 -3.4924 -1.5923 3.8118 C 0 0 0 0 0 0 -4.7417 -1.4216 4.4519 C 0 0 0 0 0 0 -5.3542 -0.1553 4.4911 C 0 0 0 0 0 0 -4.7392 0.9662 3.8837 C 0 0 0 0 0 0 -3.4999 0.7958 3.2229 C 0 0 0 0 0 0 -2.8837 -0.4767 3.2090 C 0 0 0 0 0 0 -2.8218 1.9980 2.5551 C 0 0 2 0 0 0 -1.9617 1.6378 1.3422 C 0 0 0 0 0 0 -0.6045 1.6640 1.3956 C 0 0 0 0 0 0 0.2779 1.3209 0.2039 C 0 0 0 0 0 0 -0.4528 1.5150 -1.1319 C 0 0 0 0 0 0 -1.8258 0.8299 -1.1161 C 0 0 0 0 0 0 -2.6645 1.2899 0.0775 C 0 0 0 0 0 0 -3.8863 1.3350 -0.0578 O 0 0 0 0 0 0 0.0840 2.0518 2.5521 N 0 0 0 0 0 0 -0.5129 2.5839 3.5444 C 0 0 0 0 0 0 -2.0242 2.8020 3.6224 C 0 0 1 0 0 0 -2.2321 4.3281 3.6139 C 0 0 0 0 0 0 -3.0084 4.9013 2.8518 O 0 0 0 0 0 0 -1.4028 5.1300 4.6271 C 0 0 0 0 0 0 -0.5323 4.2114 5.5188 C 0 0 0 0 0 0 0.2673 3.1475 4.7258 C 0 0 0 0 0 0 -5.2727 2.2366 3.9233 O 0 0 0 0 0 0 -6.6134 2.3927 4.3628 C 0 0 0 0 0 0 -2.7783 -4.8041 4.1384 H 0 0 0 0 0 0 -3.5710 -3.8321 5.3723 H 0 0 0 0 0 0 -4.3831 -4.1558 3.8211 H 0 0 0 0 0 0 -5.2491 -2.2450 4.9296 H 0 0 0 0 0 0 -6.2988 -0.0694 5.0047 H 0 0 0 0 0 0 -1.9255 -0.6166 2.7311 H 0 0 0 0 0 0 -3.6268 2.6217 2.1644 H 0 0 0 0 0 0 0.5971 0.2830 0.3080 H 0 0 0 0 0 0 1.1833 1.9295 0.2247 H 0 0 0 0 0 0 -0.5816 2.5811 -1.3263 H 0 0 0 0 0 0 0.1527 1.1240 -1.9498 H 0 0 0 0 0 0 -2.3686 1.0433 -2.0372 H 0 0 0 0 0 0 -1.7104 -0.2522 -1.0550 H 0 0 0 0 0 0 -2.3641 2.4741 4.6045 H 0 0 0 0 0 0 -2.0725 5.7371 5.2365 H 0 0 0 0 0 0 -0.7690 5.8184 4.0677 H 0 0 0 0 0 0 -1.1814 3.7073 6.2369 H 0 0 0 0 0 0 0.1518 4.8144 6.1165 H 0 0 0 0 0 0 0.5759 2.3309 5.3795 H 0 0 0 0 0 0 1.1829 3.5993 4.3410 H 0 0 0 0 0 0 -6.7134 2.1622 5.4240 H 0 0 0 0 0 0 -6.9178 3.4296 4.2211 H 0 0 0 0 0 0 -7.2981 1.7667 3.7888 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 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 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 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 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 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 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 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03969898 > 9_R_10_7_19_33 > 28.5622 > 9.20671e-05 > 1 > 9_R_10_7_19_33 > 19_S_20_18_9_40 > 9_R_10_7_19_33 > 19_S_20_18_9_40 > ZINC03969898-520 $$$$ ZINC03970148 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.6205 1.2457 1.0160 C 0 0 0 0 0 0 -1.2949 1.9095 0.7082 C 0 0 0 0 0 0 -1.2406 3.4283 0.9149 C 0 0 1 0 0 0 0.1883 3.8665 1.3450 C 0 0 2 0 0 0 0.3178 4.9149 1.0684 H 0 0 0 0 0 0 1.2400 3.0682 0.5697 C 0 0 0 0 0 0 0.9582 1.8286 0.0902 C 0 0 0 0 0 0 -0.2866 1.2228 0.3262 N 0 0 0 0 0 0 1.9445 1.0212 -0.7426 C 0 0 0 0 0 0 2.9466 1.9070 -1.5187 C 0 0 0 0 0 0 3.5727 2.9311 -0.5425 C 0 0 0 0 0 0 2.5373 3.7217 0.2652 C 0 0 0 0 0 0 2.8415 4.8482 0.6563 O 0 0 0 0 0 0 2.2357 2.6198 -2.6923 C 0 0 0 0 0 0 4.0644 1.0209 -2.0996 C 0 0 0 0 0 0 0.3285 3.8255 2.8714 C 0 0 0 0 0 0 1.0300 2.7833 3.5193 C 0 0 0 0 0 0 1.1515 2.7706 4.9212 C 0 0 0 0 0 0 0.5708 3.7940 5.6936 C 0 0 0 0 0 0 -0.1486 4.8382 5.0644 C 0 0 0 0 0 0 -0.2663 4.8368 3.6604 C 0 0 0 0 0 0 -0.9888 5.8418 3.0911 O 0 0 0 0 0 0 -0.7636 5.8777 5.7324 O 0 0 0 0 0 0 -0.6301 5.9314 7.1452 C 0 0 0 0 0 0 -1.7034 4.1179 -0.3828 C 0 0 0 0 0 0 -0.9144 4.6038 -1.1967 O 0 0 0 0 0 0 -3.0404 4.1173 -0.5231 O 0 0 0 0 0 0 -3.6100 4.7245 -1.6694 C 0 0 0 0 0 0 -2.4852 0.1756 1.1755 H 0 0 0 0 0 0 -3.0624 1.6713 1.9169 H 0 0 0 0 0 0 -3.3131 1.3851 0.1863 H 0 0 0 0 0 0 -1.9525 3.7180 1.6874 H 0 0 0 0 0 0 2.4766 0.3592 -0.0579 H 0 0 0 0 0 0 1.3979 0.3730 -1.4298 H 0 0 0 0 0 0 4.2049 3.6351 -1.0839 H 0 0 0 0 0 0 4.2171 2.4206 0.1730 H 0 0 0 0 0 0 2.9253 3.2587 -3.2452 H 0 0 0 0 0 0 1.8207 1.9008 -3.3996 H 0 0 0 0 0 0 1.4094 3.2502 -2.3606 H 0 0 0 0 0 0 4.6053 0.4907 -1.3148 H 0 0 0 0 0 0 3.6635 0.2707 -2.7825 H 0 0 0 0 0 0 4.7935 1.6126 -2.6548 H 0 0 0 0 0 0 1.4800 1.9816 2.9525 H 0 0 0 0 0 0 1.6939 1.9717 5.4057 H 0 0 0 0 0 0 0.6868 3.7514 6.7652 H 0 0 0 0 0 0 -1.2415 6.4404 3.7818 H 0 0 0 0 0 0 -1.0768 5.0573 7.6211 H 0 0 0 0 0 0 0.4159 6.0114 7.4443 H 0 0 0 0 0 0 -1.1486 6.8125 7.5230 H 0 0 0 0 0 0 -3.2606 4.2375 -2.5808 H 0 0 0 0 0 0 -4.6962 4.6429 -1.6334 H 0 0 0 0 0 0 -3.3484 5.7824 -1.7185 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 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 14 1 0 0 0 10 15 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 14 37 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970148 > 4_S_6_16_3_5 > 18.9863 > 7.58783e-05 > 1 > 3_R_25_2_4_32 > 4_S_6_16_3_5 > 3_R_25_2_4_32 > 4_S_6_16_3_5 > ZINC03970148-521 $$$$ ZINC03970148 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.6481 0.6664 -0.7144 C 0 0 0 0 0 0 -1.5287 1.6156 -0.3145 C 0 0 0 0 0 0 -1.7072 2.8622 0.2152 C 0 0 0 0 0 0 -0.4886 3.7309 0.5630 C 0 0 2 0 0 0 -0.7308 4.7497 0.2594 H 0 0 0 0 0 0 0.7110 3.3237 -0.3373 C 0 0 2 0 0 0 0.8074 1.7969 -0.4802 C 0 0 0 0 0 0 -0.2430 1.0737 -0.4875 N 0 0 0 0 0 0 2.1747 1.1241 -0.5832 C 0 0 0 0 0 0 3.3762 2.0560 -0.8672 C 0 0 0 0 0 0 3.3192 3.2661 0.0874 C 0 0 0 0 0 0 2.0285 4.0698 -0.0529 C 0 0 0 0 0 0 2.0660 5.2972 0.0037 O 0 0 0 0 0 0 3.3966 2.4952 -2.3516 C 0 0 0 0 0 0 4.6816 1.2832 -0.5919 C 0 0 0 0 0 0 -0.1582 3.7321 2.0664 C 0 0 0 0 0 0 0.0177 2.5124 2.7579 C 0 0 0 0 0 0 0.3315 2.5052 4.1290 C 0 0 0 0 0 0 0.4704 3.7171 4.8302 C 0 0 0 0 0 0 0.2870 4.9506 4.1607 C 0 0 0 0 0 0 -0.0309 4.9440 2.7876 C 0 0 0 0 0 0 -0.2108 6.1532 2.1888 O 0 0 0 0 0 0 0.3959 6.1886 4.7615 O 0 0 0 0 0 0 0.7173 6.2325 6.1439 C 0 0 0 0 0 0 -3.0561 3.4930 0.3726 C 0 0 0 0 0 0 -4.0761 3.1363 -0.2207 O 0 0 0 0 0 0 -3.0418 4.5358 1.2203 O 0 0 0 0 0 0 -4.2311 5.2666 1.4575 C 0 0 0 0 0 0 -2.2622 -0.3226 -0.9641 H 0 0 0 0 0 0 -3.3634 0.5445 0.0995 H 0 0 0 0 0 0 -3.1774 1.0461 -1.5887 H 0 0 0 0 0 0 0.4446 3.6646 -1.3376 H 0 0 0 0 0 0 2.3362 0.6033 0.3618 H 0 0 0 0 0 0 2.1228 0.3417 -1.3422 H 0 0 0 0 0 0 4.1626 3.9333 -0.0930 H 0 0 0 0 0 0 3.3953 2.9393 1.1248 H 0 0 0 0 0 0 4.2312 3.1682 -2.5535 H 0 0 0 0 0 0 3.5063 1.6374 -3.0166 H 0 0 0 0 0 0 2.4862 3.0130 -2.6538 H 0 0 0 0 0 0 4.7426 0.9509 0.4454 H 0 0 0 0 0 0 4.7623 0.3964 -1.2222 H 0 0 0 0 0 0 5.5596 1.9013 -0.7853 H 0 0 0 0 0 0 -0.0915 1.5689 2.2433 H 0 0 0 0 0 0 0.4632 1.5653 4.6454 H 0 0 0 0 0 0 0.7118 3.6732 5.8807 H 0 0 0 0 0 0 -0.0147 6.8289 2.8231 H 0 0 0 0 0 0 -0.0450 5.7367 6.7464 H 0 0 0 0 0 0 1.6885 5.7769 6.3421 H 0 0 0 0 0 0 0.7690 7.2716 6.4688 H 0 0 0 0 0 0 -5.0051 4.6230 1.8774 H 0 0 0 0 0 0 -4.0350 6.0721 2.1649 H 0 0 0 0 0 0 -4.6067 5.7073 0.5333 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 32 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970148 > 4_R_3_16_6_5 > 6_R_12_7_4_32 > 39.3723 > 9.15573e-05 > 1 > 4_R_3_16_6_5 > 6_R_12_7_4_32 > 4_R_3_16_6_5 > 6_R_12_7_4_32 > ZINC03970148-522 $$$$ ZINC03970148 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.6228 1.1016 -1.3391 C 0 0 0 0 0 0 -1.6451 1.7695 -0.7029 C 0 0 0 0 0 0 -1.8562 3.1818 -0.1183 C 0 0 2 0 0 0 -0.5291 3.8632 0.3417 C 0 0 2 0 0 0 -0.6641 4.9160 0.0950 H 0 0 0 0 0 0 0.6433 3.3705 -0.5412 C 0 0 2 0 0 0 0.6814 1.8349 -0.5833 C 0 0 0 0 0 0 -0.3893 1.1525 -0.6838 N 0 0 0 0 0 0 2.0135 1.0981 -0.4424 C 0 0 0 0 0 0 3.2944 1.9359 -0.6678 C 0 0 0 0 0 0 3.1913 3.2520 0.1295 C 0 0 0 0 0 0 1.9819 4.0839 -0.2853 C 0 0 0 0 0 0 2.0974 5.2961 -0.4567 O 0 0 0 0 0 0 3.5234 2.1942 -2.1769 C 0 0 0 0 0 0 4.5075 1.1441 -0.1400 C 0 0 0 0 0 0 -0.2280 3.7947 1.8563 C 0 0 0 0 0 0 -0.2147 2.5518 2.5302 C 0 0 0 0 0 0 0.0707 2.4820 3.9054 C 0 0 0 0 0 0 0.3476 3.6544 4.6315 C 0 0 0 0 0 0 0.3319 4.9115 3.9819 C 0 0 0 0 0 0 0.0402 4.9675 2.6041 C 0 0 0 0 0 0 0.0299 6.1996 2.0264 O 0 0 0 0 0 0 0.5850 6.1159 4.6069 O 0 0 0 0 0 0 0.8799 6.0968 5.9959 C 0 0 0 0 0 0 -3.0019 3.2779 0.9123 C 0 0 0 0 0 0 -3.5075 2.2893 1.4474 O 0 0 0 0 0 0 -3.3663 4.5467 1.1467 O 0 0 0 0 0 0 -4.3630 4.8084 2.1171 C 0 0 0 0 0 0 0.3929 3.6671 -1.5596 H 0 0 0 0 0 0 -2.4478 0.1257 -1.7687 H 0 0 0 0 0 0 -3.6177 1.5121 -1.4303 H 0 0 0 0 0 0 -2.2048 3.7562 -0.9769 H 0 0 0 0 0 0 2.0287 0.6809 0.5656 H 0 0 0 0 0 0 2.0098 0.2372 -1.1130 H 0 0 0 0 0 0 4.0903 3.8537 -0.0069 H 0 0 0 0 0 0 3.1068 3.0492 1.1976 H 0 0 0 0 0 0 4.4111 2.8062 -2.3435 H 0 0 0 0 0 0 3.6688 1.2599 -2.7210 H 0 0 0 0 0 0 2.6854 2.7066 -2.6503 H 0 0 0 0 0 0 4.4192 0.9359 0.9273 H 0 0 0 0 0 0 4.6125 0.1856 -0.6504 H 0 0 0 0 0 0 5.4377 1.6949 -0.2861 H 0 0 0 0 0 0 -0.4437 1.6381 2.0009 H 0 0 0 0 0 0 0.0695 1.5240 4.4053 H 0 0 0 0 0 0 0.5613 3.5625 5.6849 H 0 0 0 0 0 0 0.2792 6.8382 2.6808 H 0 0 0 0 0 0 0.0488 5.6912 6.5744 H 0 0 0 0 0 0 1.7818 5.5196 6.2042 H 0 0 0 0 0 0 1.0546 7.1158 6.3410 H 0 0 0 0 0 0 -4.0515 4.4461 3.0978 H 0 0 0 0 0 0 -4.5378 5.8816 2.1899 H 0 0 0 0 0 0 -5.3035 4.3252 1.8495 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970148 > 4_S_16_3_6_5 > 6_R_12_7_4_29 > 32.7499 > 0.000110405 > 1 > 3_S_25_2_4_32 > 4_S_16_3_6_5 > 6_R_12_7_4_29 > 3_S_25_2_4_32 > 4_S_16_3_6_5 > 6_R_12_7_4_29 > ZINC03970148-523 $$$$ ZINC03970148 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5758 1.0737 0.7435 C 0 0 0 0 0 0 -1.5192 1.8734 0.5222 C 0 0 0 0 0 0 -1.5607 3.3680 0.8602 C 0 0 1 0 0 0 -0.1486 3.9369 1.1358 C 0 0 2 0 0 0 -0.1762 5.0059 0.9216 H 0 0 0 0 0 0 0.9021 3.3830 0.1315 C 0 0 2 0 0 0 0.7358 1.8765 -0.1295 C 0 0 0 0 0 0 -0.3568 1.2480 0.0607 N 0 0 0 0 0 0 1.9436 1.0924 -0.6362 C 0 0 0 0 0 0 3.1153 1.9412 -1.1855 C 0 0 0 0 0 0 3.5137 3.0036 -0.1390 C 0 0 0 0 0 0 2.3514 3.8541 0.3793 C 0 0 0 0 0 0 2.5961 4.9215 0.9394 O 0 0 0 0 0 0 2.7602 2.5834 -2.5486 C 0 0 0 0 0 0 4.3272 1.0158 -1.4159 C 0 0 0 0 0 0 0.1980 3.8377 2.6326 C 0 0 0 0 0 0 0.7183 2.6441 3.1832 C 0 0 0 0 0 0 1.0393 2.5647 4.5505 C 0 0 0 0 0 0 0.8359 3.6734 5.3921 C 0 0 0 0 0 0 0.2921 4.8706 4.8690 C 0 0 0 0 0 0 -0.0291 4.9356 3.4983 C 0 0 0 0 0 0 -0.5839 6.0967 3.0511 O 0 0 0 0 0 0 0.0374 6.0038 5.6153 O 0 0 0 0 0 0 0.3810 5.9848 6.9929 C 0 0 0 0 0 0 -2.3104 4.1222 -0.2553 C 0 0 0 0 0 0 -1.7219 4.7336 -1.1500 O 0 0 0 0 0 0 -3.6444 4.0167 -0.1475 O 0 0 0 0 0 0 -4.4632 4.6556 -1.1102 C 0 0 0 0 0 0 0.6465 3.8478 -0.8190 H 0 0 0 0 0 0 -2.5317 0.0140 0.5370 H 0 0 0 0 0 0 -3.5031 1.4667 1.1342 H 0 0 0 0 0 0 -2.1619 3.5035 1.7601 H 0 0 0 0 0 0 2.2942 0.4774 0.1939 H 0 0 0 0 0 0 1.6065 0.3903 -1.4007 H 0 0 0 0 0 0 4.2739 3.6707 -0.5463 H 0 0 0 0 0 0 3.9624 2.5212 0.7296 H 0 0 0 0 0 0 3.5966 3.1634 -2.9412 H 0 0 0 0 0 0 2.5202 1.8224 -3.2926 H 0 0 0 0 0 0 1.9050 3.2556 -2.5002 H 0 0 0 0 0 0 4.6427 0.5262 -0.4935 H 0 0 0 0 0 0 4.0993 0.2304 -2.1380 H 0 0 0 0 0 0 5.1860 1.5699 -1.7977 H 0 0 0 0 0 0 0.8722 1.7714 2.5687 H 0 0 0 0 0 0 1.4407 1.6473 4.9559 H 0 0 0 0 0 0 1.0942 3.5762 6.4348 H 0 0 0 0 0 0 -0.5944 6.7070 3.7763 H 0 0 0 0 0 0 -0.1816 5.2225 7.5334 H 0 0 0 0 0 0 1.4493 5.8153 7.1351 H 0 0 0 0 0 0 0.1389 6.9498 7.4379 H 0 0 0 0 0 0 -4.2604 4.2691 -2.1098 H 0 0 0 0 0 0 -5.5139 4.4777 -0.8820 H 0 0 0 0 0 0 -4.2915 5.7328 -1.1122 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970148 > 4_S_16_3_6_5 > 27.105 > 8.47877e-05 > 1 > 3_R_25_2_4_32 > 4_S_16_3_6_5 > 6_R_12_7_4_29 > 3_R_25_2_4_32 > 4_S_16_3_6_5 > 6_R_12_7_4_29 > ZINC03970148-524 $$$$ ZINC03970149 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.8986 -1.9780 -0.8125 C 0 0 0 0 0 0 -2.6083 -2.6620 -0.4126 C 0 0 0 0 0 0 -1.3492 -1.7793 -0.4545 C 0 0 2 0 0 0 -0.0496 -2.6273 -0.6197 C 0 0 1 0 0 0 0.7287 -2.1109 -0.0578 H 0 0 0 0 0 0 -0.1919 -4.0009 0.0300 C 0 0 0 0 0 0 -1.4081 -4.5566 0.2591 C 0 0 0 0 0 0 -2.5926 -3.9009 -0.1040 N 0 0 0 0 0 0 -1.5819 -5.9333 0.8881 C 0 0 0 0 0 0 -0.3413 -6.8430 0.7241 C 0 0 0 0 0 0 0.9205 -6.0549 1.1480 C 0 0 0 0 0 0 1.0492 -4.6943 0.4558 C 0 0 0 0 0 0 2.1746 -4.2123 0.3066 O 0 0 0 0 0 0 -0.2258 -7.3358 -0.7370 C 0 0 0 0 0 0 -0.4911 -8.0752 1.6360 C 0 0 0 0 0 0 0.4248 -2.7062 -2.0787 C 0 0 0 0 0 0 -0.4842 -3.0790 -3.0937 C 0 0 0 0 0 0 -0.0756 -3.1280 -4.4375 C 0 0 0 0 0 0 1.2498 -2.8126 -4.7846 C 0 0 0 0 0 0 2.1885 -2.4622 -3.7840 C 0 0 0 0 0 0 1.7687 -2.4227 -2.4342 C 0 0 0 0 0 0 2.6951 -2.1378 -1.4717 O 0 0 0 0 0 0 3.5114 -2.1692 -4.0458 O 0 0 0 0 0 0 3.9546 -2.1843 -5.3933 C 0 0 0 0 0 0 -1.2656 -0.8795 0.7975 C 0 0 0 0 0 0 -1.8860 -1.1012 1.8396 O 0 0 0 0 0 0 -0.4267 0.1516 0.6178 O 0 0 0 0 0 0 -0.2052 1.0589 1.6832 C 0 0 0 0 0 0 -3.7553 -1.3848 -1.7155 H 0 0 0 0 0 0 -4.6794 -2.7140 -1.0072 H 0 0 0 0 0 0 -4.2397 -1.3224 -0.0111 H 0 0 0 0 0 0 -1.4304 -1.0963 -1.3001 H 0 0 0 0 0 0 -2.4667 -6.4165 0.4699 H 0 0 0 0 0 0 -1.7956 -5.7747 1.9464 H 0 0 0 0 0 0 1.8194 -6.6382 0.9470 H 0 0 0 0 0 0 0.9024 -5.8705 2.2223 H 0 0 0 0 0 0 0.6514 -7.9694 -0.8741 H 0 0 0 0 0 0 -1.0983 -7.9234 -1.0259 H 0 0 0 0 0 0 -0.1464 -6.5154 -1.4511 H 0 0 0 0 0 0 -0.5757 -7.7903 2.6856 H 0 0 0 0 0 0 -1.3819 -8.6519 1.3834 H 0 0 0 0 0 0 0.3669 -8.7431 1.5484 H 0 0 0 0 0 0 -1.5052 -3.3350 -2.8542 H 0 0 0 0 0 0 -0.7809 -3.4095 -5.2060 H 0 0 0 0 0 0 1.5262 -2.8607 -5.8260 H 0 0 0 0 0 0 2.7061 -2.8052 -0.7901 H 0 0 0 0 0 0 3.8509 -3.1758 -5.8358 H 0 0 0 0 0 0 3.4132 -1.4569 -5.9995 H 0 0 0 0 0 0 5.0111 -1.9185 -5.4257 H 0 0 0 0 0 0 0.4999 1.8303 1.3739 H 0 0 0 0 0 0 -1.1354 1.5452 1.9800 H 0 0 0 0 0 0 0.2109 0.5448 2.5507 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 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 14 1 0 0 0 10 15 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 14 37 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970149 > 4_R_6_16_3_5 > 25.6246 > 8.31308e-05 > 1 > 3_S_25_2_4_32 > 4_R_6_16_3_5 > 3_S_25_2_4_32 > 4_R_6_16_3_5 > ZINC03970149-525 $$$$ ZINC03970149 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.9788 -2.0049 0.4497 C 0 0 0 0 0 0 -2.5832 -2.5993 0.3388 C 0 0 0 0 0 0 -1.4371 -1.8825 0.1426 C 0 0 0 0 0 0 -0.0874 -2.6111 0.0454 C 0 0 1 0 0 0 0.6430 -1.9881 0.5622 H 0 0 0 0 0 0 -0.1554 -3.9310 0.8708 C 0 0 1 0 0 0 -1.4883 -4.6554 0.6417 C 0 0 0 0 0 0 -2.5608 -4.0036 0.4153 N 0 0 0 0 0 0 -1.5301 -6.1753 0.7607 C 0 0 0 0 0 0 -0.2606 -6.9093 0.2679 C 0 0 0 0 0 0 0.9764 -6.3231 0.9786 C 0 0 0 0 0 0 1.1118 -4.8080 0.8219 C 0 0 0 0 0 0 2.2325 -4.2994 0.7679 O 0 0 0 0 0 0 -0.1216 -6.8211 -1.2701 C 0 0 0 0 0 0 -0.3747 -8.4004 0.6421 C 0 0 0 0 0 0 0.3782 -2.7943 -1.4141 C 0 0 0 0 0 0 -0.5479 -3.1965 -2.4034 C 0 0 0 0 0 0 -0.1525 -3.3295 -3.7452 C 0 0 0 0 0 0 1.1743 -3.0570 -4.1205 C 0 0 0 0 0 0 2.1235 -2.6517 -3.1514 C 0 0 0 0 0 0 1.7159 -2.5255 -1.8034 C 0 0 0 0 0 0 2.6466 -2.1634 -0.8728 O 0 0 0 0 0 0 3.4455 -2.3827 -3.4419 O 0 0 0 0 0 0 3.8666 -2.4434 -4.7952 C 0 0 0 0 0 0 -1.4068 -0.3854 0.1024 C 0 0 0 0 0 0 -2.2978 0.3508 0.5301 O 0 0 0 0 0 0 -0.2676 0.0918 -0.4285 O 0 0 0 0 0 0 -0.0710 1.4901 -0.5359 C 0 0 0 0 0 0 -4.1882 -1.3462 -0.3937 H 0 0 0 0 0 0 -4.7439 -2.7821 0.4576 H 0 0 0 0 0 0 -4.0789 -1.4315 1.3717 H 0 0 0 0 0 0 -0.2018 -3.6164 1.9133 H 0 0 0 0 0 0 -2.4032 -6.5462 0.2205 H 0 0 0 0 0 0 -1.7118 -6.4116 1.8100 H 0 0 0 0 0 0 1.8858 -6.7926 0.6018 H 0 0 0 0 0 0 0.9360 -6.5398 2.0462 H 0 0 0 0 0 0 0.7566 -7.3650 -1.6209 H 0 0 0 0 0 0 -0.9896 -7.2497 -1.7730 H 0 0 0 0 0 0 -0.0214 -5.7971 -1.6265 H 0 0 0 0 0 0 -0.4721 -8.5404 1.7196 H 0 0 0 0 0 0 -1.2447 -8.8643 0.1749 H 0 0 0 0 0 0 0.5042 -8.9614 0.3210 H 0 0 0 0 0 0 -1.5760 -3.4047 -2.1451 H 0 0 0 0 0 0 -0.8717 -3.6366 -4.4907 H 0 0 0 0 0 0 1.4405 -3.1692 -5.1596 H 0 0 0 0 0 0 2.7317 -2.8379 -0.2038 H 0 0 0 0 0 0 3.7615 -3.4506 -5.2003 H 0 0 0 0 0 0 3.3110 -1.7410 -5.4179 H 0 0 0 0 0 0 4.9209 -2.1733 -4.8546 H 0 0 0 0 0 0 0.8993 1.6933 -0.9890 H 0 0 0 0 0 0 -0.8416 1.9437 -1.1604 H 0 0 0 0 0 0 -0.0952 1.9626 0.4468 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 32 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970149 > 4_S_3_16_6_5 > 6_S_12_7_4_32 > 41.1153 > 8.29534e-05 > 1 > 4_S_3_16_6_5 > 6_S_12_7_4_32 > 4_S_3_16_6_5 > 6_S_12_7_4_32 > ZINC03970149-526 $$$$ ZINC03970149 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.8021 -1.9401 0.7462 C 0 0 0 0 0 0 -2.6201 -2.5385 0.5155 C 0 0 0 0 0 0 -1.2931 -1.7577 0.4571 C 0 0 1 0 0 0 -0.0551 -2.6747 0.2245 C 0 0 1 0 0 0 0.7534 -2.1833 0.7644 H 0 0 0 0 0 0 -0.2399 -4.0449 0.9401 C 0 0 1 0 0 0 -1.6216 -4.6516 0.6471 C 0 0 0 0 0 0 -2.6561 -3.9348 0.4526 N 0 0 0 0 0 0 -1.7837 -6.1706 0.6873 C 0 0 0 0 0 0 -0.5646 -6.9968 0.2151 C 0 0 0 0 0 0 0.6962 -6.5166 0.9589 C 0 0 0 0 0 0 0.9521 -5.0179 0.8053 C 0 0 0 0 0 0 2.1090 -4.6177 0.6940 O 0 0 0 0 0 0 -0.3847 -6.9081 -1.3179 C 0 0 0 0 0 0 -0.8035 -8.4782 0.5701 C 0 0 0 0 0 0 0.3966 -2.7730 -1.2501 C 0 0 0 0 0 0 -0.4841 -3.2770 -2.2338 C 0 0 0 0 0 0 -0.0811 -3.3760 -3.5774 C 0 0 0 0 0 0 1.2074 -2.9639 -3.9621 C 0 0 0 0 0 0 2.0989 -2.4319 -3.0004 C 0 0 0 0 0 0 1.6804 -2.3325 -1.6581 C 0 0 0 0 0 0 2.5636 -1.7820 -0.7797 O 0 0 0 0 0 0 3.3743 -1.9846 -3.2824 O 0 0 0 0 0 0 3.8347 -2.0869 -4.6216 C 0 0 0 0 0 0 -1.3160 -0.5167 -0.4643 C 0 0 0 0 0 0 -2.1718 -0.3395 -1.3338 O 0 0 0 0 0 0 -0.3027 0.3218 -0.2052 O 0 0 0 0 0 0 -0.1310 1.4663 -1.0197 C 0 0 0 0 0 0 -0.2644 -3.8165 2.0051 H 0 0 0 0 0 0 -4.7154 -2.5127 0.8212 H 0 0 0 0 0 0 -3.8822 -0.8681 0.8522 H 0 0 0 0 0 0 -1.1912 -1.3590 1.4666 H 0 0 0 0 0 0 -2.6618 -6.4464 0.1004 H 0 0 0 0 0 0 -2.0280 -6.4342 1.7172 H 0 0 0 0 0 0 1.5745 -7.0561 0.6029 H 0 0 0 0 0 0 0.6121 -6.7287 2.0248 H 0 0 0 0 0 0 0.4539 -7.5191 -1.6546 H 0 0 0 0 0 0 -1.2734 -7.2583 -1.8445 H 0 0 0 0 0 0 -0.1910 -5.8931 -1.6589 H 0 0 0 0 0 0 -0.9333 -8.6206 1.6438 H 0 0 0 0 0 0 -1.6976 -8.8670 0.0805 H 0 0 0 0 0 0 0.0351 -9.1033 0.2601 H 0 0 0 0 0 0 -1.4850 -3.5835 -1.9688 H 0 0 0 0 0 0 -0.7674 -3.7645 -4.3158 H 0 0 0 0 0 0 1.4817 -3.0543 -5.0013 H 0 0 0 0 0 0 3.3808 -1.6455 -1.2390 H 0 0 0 0 0 0 3.8490 -3.1238 -4.9603 H 0 0 0 0 0 0 3.2214 -1.4926 -5.3003 H 0 0 0 0 0 0 4.8546 -1.7070 -4.6819 H 0 0 0 0 0 0 0.7353 2.0352 -0.6829 H 0 0 0 0 0 0 0.0331 1.1787 -2.0591 H 0 0 0 0 0 0 -1.0071 2.1142 -0.9712 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970149 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > 32.6393 > 5.95677e-05 > 1 > 3_R_25_2_4_32 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > 3_R_25_2_4_32 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > ZINC03970149-527 $$$$ ZINC03970149 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.5045 -1.7820 -0.6136 C 0 0 0 0 0 0 -2.3329 -2.3407 -0.2662 C 0 0 0 0 0 0 -1.0106 -1.5634 -0.3534 C 0 0 2 0 0 0 0.2226 -2.5063 -0.4206 C 0 0 1 0 0 0 1.0616 -1.9299 -0.0309 H 0 0 0 0 0 0 0.0520 -3.7146 0.5443 C 0 0 1 0 0 0 -1.3374 -4.3565 0.4070 C 0 0 0 0 0 0 -2.3731 -3.7018 0.0545 N 0 0 0 0 0 0 -1.4843 -5.8289 0.7780 C 0 0 0 0 0 0 -0.3010 -6.7292 0.3535 C 0 0 0 0 0 0 1.0047 -6.1538 0.9377 C 0 0 0 0 0 0 1.2460 -4.6917 0.5622 C 0 0 0 0 0 0 2.3983 -4.2944 0.3803 O 0 0 0 0 0 0 -0.2204 -6.8633 -1.1861 C 0 0 0 0 0 0 -0.5155 -8.1395 0.9378 C 0 0 0 0 0 0 0.6093 -2.8640 -1.8734 C 0 0 0 0 0 0 -0.3807 -3.2993 -2.7840 C 0 0 0 0 0 0 -0.0539 -3.5970 -4.1177 C 0 0 0 0 0 0 1.2705 -3.4623 -4.5671 C 0 0 0 0 0 0 2.2860 -3.0346 -3.6789 C 0 0 0 0 0 0 1.9464 -2.7428 -2.3375 C 0 0 0 0 0 0 2.9457 -2.3705 -1.4852 O 0 0 0 0 0 0 3.6105 -2.8983 -4.0421 O 0 0 0 0 0 0 3.9701 -3.1362 -5.3937 C 0 0 0 0 0 0 -0.9342 -0.5628 0.8181 C 0 0 0 0 0 0 -0.2879 -0.7957 1.8418 O 0 0 0 0 0 0 -1.6460 0.5530 0.5969 O 0 0 0 0 0 0 -1.6712 1.5608 1.5920 C 0 0 0 0 0 0 0.0566 -3.2984 1.5511 H 0 0 0 0 0 0 -4.4248 -2.3482 -0.5935 H 0 0 0 0 0 0 -3.5641 -0.7487 -0.9237 H 0 0 0 0 0 0 -1.0253 -0.9550 -1.2584 H 0 0 0 0 0 0 -2.4104 -6.2118 0.3451 H 0 0 0 0 0 0 -1.6219 -5.8791 1.8590 H 0 0 0 0 0 0 1.8599 -6.7431 0.6051 H 0 0 0 0 0 0 0.9909 -6.2145 2.0261 H 0 0 0 0 0 0 0.5996 -7.5180 -1.4846 H 0 0 0 0 0 0 -1.1383 -7.2868 -1.5960 H 0 0 0 0 0 0 -0.0606 -5.9083 -1.6860 H 0 0 0 0 0 0 -0.5794 -8.1198 2.0267 H 0 0 0 0 0 0 -1.4373 -8.5898 0.5668 H 0 0 0 0 0 0 0.3034 -8.8101 0.6734 H 0 0 0 0 0 0 -1.4088 -3.4103 -2.4762 H 0 0 0 0 0 0 -0.8240 -3.9264 -4.8001 H 0 0 0 0 0 0 1.4834 -3.6992 -5.5974 H 0 0 0 0 0 0 2.9875 -2.9641 -0.7395 H 0 0 0 0 0 0 3.7737 -4.1696 -5.6821 H 0 0 0 0 0 0 3.4433 -2.4629 -6.0711 H 0 0 0 0 0 0 5.0382 -2.9575 -5.5166 H 0 0 0 0 0 0 -0.6663 1.9357 1.7906 H 0 0 0 0 0 0 -2.2877 2.3960 1.2604 H 0 0 0 0 0 0 -2.0893 1.1762 2.5232 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970149 > 4_R_16_3_6_5 > 28.5808 > 8.2854e-05 > 1 > 3_S_25_2_4_32 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > 3_S_25_2_4_32 > 4_R_16_3_6_5 > 6_S_12_7_4_29 > ZINC03970149-528 $$$$ ZINC03970180 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.1142 -2.5758 3.8085 C 0 0 0 0 0 0 2.7021 -2.7404 2.3624 C 0 0 0 0 0 0 1.2472 -2.4016 2.0524 C 0 0 1 0 0 0 1.0278 -2.0105 0.5693 C 0 0 2 0 0 0 0.0400 -2.3701 0.2793 H 0 0 0 0 0 0 2.0017 -2.7562 -0.3417 C 0 0 0 0 0 0 3.1575 -3.2835 0.1342 C 0 0 0 0 0 0 3.5314 -3.1326 1.4766 N 0 0 0 0 0 0 4.1532 -4.0259 -0.7490 C 0 0 0 0 0 0 4.0307 -3.6741 -2.2512 C 0 0 0 0 0 0 2.5428 -3.7476 -2.6688 C 0 0 0 0 0 0 1.6208 -2.9239 -1.7651 C 0 0 0 0 0 0 0.5949 -2.4432 -2.2449 O 0 0 0 0 0 0 4.6174 -2.2698 -2.5243 C 0 0 0 0 0 0 4.8323 -4.6967 -3.0783 C 0 0 0 0 0 0 1.0527 -0.4840 0.3872 C 0 0 0 0 0 0 2.3020 0.1509 0.1505 C 0 0 0 0 0 0 2.3237 1.5339 -0.0715 C 0 0 0 0 0 0 1.1712 2.2842 -0.0592 C 0 0 0 0 0 0 -0.0780 1.7024 0.1901 C 0 0 0 0 0 0 -0.1443 0.3072 0.4322 C 0 0 0 0 0 0 -1.4625 -0.2704 0.7521 N 0 3 0 0 0 0 -2.4295 0.1199 0.1084 O 0 0 0 0 0 0 -1.5278 -1.0675 1.6826 O 0 5 0 0 0 0 1.4712 3.5847 -0.3023 O 0 0 0 0 0 0 2.8637 3.6299 -0.4831 C 0 0 0 0 0 0 3.3876 2.3359 -0.3241 O 0 0 0 0 0 0 0.4131 -3.5556 2.4279 C 0 0 0 0 0 0 -0.2407 -4.4637 2.7228 N 0 0 0 0 0 0 2.4620 -3.1593 4.4587 H 0 0 0 0 0 0 4.1394 -2.9166 3.9589 H 0 0 0 0 0 0 3.0546 -1.5275 4.1008 H 0 0 0 0 0 0 0.9180 -1.5914 2.7030 H 0 0 0 0 0 0 5.1686 -3.8368 -0.3957 H 0 0 0 0 0 0 3.9759 -5.0922 -0.5988 H 0 0 0 0 0 0 2.4183 -3.4112 -3.6984 H 0 0 0 0 0 0 2.1939 -4.7798 -2.6341 H 0 0 0 0 0 0 5.6759 -2.2258 -2.2643 H 0 0 0 0 0 0 4.5322 -2.0031 -3.5787 H 0 0 0 0 0 0 4.1177 -1.4872 -1.9534 H 0 0 0 0 0 0 4.4620 -5.7121 -2.9306 H 0 0 0 0 0 0 4.7720 -4.4814 -4.1460 H 0 0 0 0 0 0 5.8879 -4.6928 -2.8031 H 0 0 0 0 0 0 3.2302 -0.4013 0.1271 H 0 0 0 0 0 0 -0.9710 2.3101 0.2105 H 0 0 0 0 0 0 3.3083 4.2998 0.2539 H 0 0 0 0 0 0 3.0905 3.9961 -1.4853 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 28 29 3 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03970180 > 4_S_6_16_3_5 > 43.4916 > 6.50399e-05 > 1 > 3_R_28_2_4_33 > 4_S_6_16_3_5 > 3_R_28_2_4_33 > 4_S_6_16_3_5 > ZINC03970180-529 $$$$ ZINC03970180 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.2145 -3.4522 3.7406 C 0 0 0 0 0 0 2.7614 -3.1264 2.3300 C 0 0 0 0 0 0 1.8889 -2.1287 2.0588 C 0 0 0 0 0 0 1.4462 -1.8365 0.6290 C 0 0 2 0 0 0 0.5724 -2.4686 0.4918 H 0 0 0 0 0 0 2.4920 -2.3532 -0.4052 C 0 0 1 0 0 0 3.1954 -3.6319 0.0801 C 0 0 0 0 0 0 3.2996 -3.9297 1.3159 N 0 0 0 0 0 0 3.8033 -4.5547 -0.9745 C 0 0 0 0 0 0 4.0543 -3.8953 -2.3563 C 0 0 0 0 0 0 2.7523 -3.2423 -2.8839 C 0 0 0 0 0 0 1.9121 -2.5217 -1.8237 C 0 0 0 0 0 0 0.8040 -2.0795 -2.1226 O 0 0 0 0 0 0 5.2118 -2.8695 -2.2888 C 0 0 0 0 0 0 4.4785 -4.9940 -3.3521 C 0 0 0 0 0 0 1.0858 -0.3554 0.4231 C 0 0 0 0 0 0 2.1434 0.5924 0.4590 C 0 0 0 0 0 0 1.8480 1.9411 0.2220 C 0 0 0 0 0 0 0.5654 2.3631 -0.0393 C 0 0 0 0 0 0 -0.5085 1.4648 -0.0685 C 0 0 0 0 0 0 -0.2575 0.0919 0.1790 C 0 0 0 0 0 0 -1.4174 -0.8180 0.1925 N 0 3 0 0 0 0 -2.2413 -0.7047 -0.7082 O 0 0 0 0 0 0 -1.5300 -1.5961 1.1347 O 0 5 0 0 0 0 0.5580 3.7057 -0.2336 O 0 0 0 0 0 0 1.8898 4.1234 -0.0763 C 0 0 0 0 0 0 2.6917 3.0027 0.1989 O 0 0 0 0 0 0 1.3642 -1.3073 3.1063 C 0 0 0 0 0 0 0.9617 -0.6187 3.9458 N 0 0 0 0 0 0 2.3615 -3.7194 4.3656 H 0 0 0 0 0 0 3.9110 -4.2918 3.7492 H 0 0 0 0 0 0 3.7167 -2.5955 4.1915 H 0 0 0 0 0 0 3.2726 -1.6012 -0.4838 H 0 0 0 0 0 0 4.7360 -4.9655 -0.5838 H 0 0 0 0 0 0 3.1300 -5.4061 -1.0869 H 0 0 0 0 0 0 2.9698 -2.5475 -3.6955 H 0 0 0 0 0 0 2.1051 -4.0100 -3.3094 H 0 0 0 0 0 0 6.1342 -3.3392 -1.9436 H 0 0 0 0 0 0 5.4196 -2.4451 -3.2723 H 0 0 0 0 0 0 5.0155 -2.0332 -1.6213 H 0 0 0 0 0 0 3.7131 -5.7649 -3.4536 H 0 0 0 0 0 0 4.6586 -4.5847 -4.3473 H 0 0 0 0 0 0 5.3962 -5.4909 -3.0338 H 0 0 0 0 0 0 3.1637 0.3011 0.6596 H 0 0 0 0 0 0 -1.5117 1.8154 -0.2617 H 0 0 0 0 0 0 1.9550 4.8320 0.7505 H 0 0 0 0 0 0 2.2334 4.6058 -0.9922 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 8 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 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 33 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 28 29 3 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03970180 > 4_R_3_16_6_5 > 6_S_12_7_4_33 > 60.3701 > 9.45688e-05 > 1 > 4_R_3_16_6_5 > 6_S_12_7_4_33 > 4_R_3_16_6_5 > 6_S_12_7_4_33 > ZINC03970180-530 $$$$ ZINC03970180 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.6627 -3.9035 3.7068 C 0 0 0 0 0 0 2.6722 -3.3067 2.5024 C 0 0 0 0 0 0 2.0651 -1.9272 2.2495 C 0 0 1 0 0 0 1.5335 -1.7823 0.8081 C 0 0 2 0 0 0 0.6614 -2.4276 0.7413 H 0 0 0 0 0 0 2.5487 -2.3439 -0.2268 C 0 0 2 0 0 0 3.2131 -3.6455 0.2500 C 0 0 0 0 0 0 3.2455 -4.0332 1.4613 N 0 0 0 0 0 0 3.8800 -4.5241 -0.8104 C 0 0 0 0 0 0 4.1057 -3.8552 -2.1929 C 0 0 0 0 0 0 2.7884 -3.2230 -2.7072 C 0 0 0 0 0 0 1.9441 -2.5300 -1.6331 C 0 0 0 0 0 0 0.8178 -2.1239 -1.9133 O 0 0 0 0 0 0 5.2504 -2.8143 -2.1358 C 0 0 0 0 0 0 4.5378 -4.9439 -3.1965 C 0 0 0 0 0 0 1.1792 -0.3115 0.5211 C 0 0 0 0 0 0 2.2350 0.6391 0.5503 C 0 0 0 0 0 0 1.9488 1.9775 0.2525 C 0 0 0 0 0 0 0.6765 2.3882 -0.0670 C 0 0 0 0 0 0 -0.3943 1.4872 -0.1034 C 0 0 0 0 0 0 -0.1543 0.1234 0.2012 C 0 0 0 0 0 0 -1.3157 -0.7871 0.1678 N 0 3 0 0 0 0 -2.0951 -0.6770 -0.7726 O 0 0 0 0 0 0 -1.4808 -1.5580 1.1064 O 0 5 0 0 0 0 0.6766 3.7222 -0.3139 O 0 0 0 0 0 0 2.0034 4.1458 -0.1327 C 0 0 0 0 0 0 2.7940 3.0374 0.2158 O 0 0 0 0 0 0 1.0578 -1.5357 3.2558 C 0 0 0 0 0 0 0.2744 -1.2227 4.0479 N 0 0 0 0 0 0 3.3469 -1.6135 -0.3237 H 0 0 0 0 0 0 3.0897 -4.8871 3.8446 H 0 0 0 0 0 0 2.2317 -3.4333 4.5796 H 0 0 0 0 0 0 2.8879 -1.2292 2.3985 H 0 0 0 0 0 0 4.8298 -4.8891 -0.4154 H 0 0 0 0 0 0 3.2534 -5.4095 -0.9304 H 0 0 0 0 0 0 2.9865 -2.5167 -3.5138 H 0 0 0 0 0 0 2.1527 -3.9991 -3.1347 H 0 0 0 0 0 0 6.1846 -3.2752 -1.8114 H 0 0 0 0 0 0 5.4359 -2.3798 -3.1193 H 0 0 0 0 0 0 5.0583 -1.9857 -1.4585 H 0 0 0 0 0 0 3.7827 -5.7253 -3.2958 H 0 0 0 0 0 0 4.7043 -4.5284 -4.1915 H 0 0 0 0 0 0 5.4647 -5.4294 -2.8874 H 0 0 0 0 0 0 3.2507 0.3598 0.7869 H 0 0 0 0 0 0 -1.3884 1.8283 -0.3532 H 0 0 0 0 0 0 2.0436 4.8902 0.6638 H 0 0 0 0 0 0 2.3763 4.5878 -1.0575 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 28 29 3 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03970180 > 4_R_16_6_3_5 > 6_R_12_7_4_30 > 58.1217 > 9.75525e-05 > 1 > 3_R_28_2_4_33 > 4_R_16_6_3_5 > 6_R_12_7_4_30 > 3_R_28_2_4_33 > 4_R_16_6_3_5 > 6_R_12_7_4_30 > ZINC03970180-531 $$$$ ZINC03970180 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.8119 -3.8366 3.6167 C 0 0 0 0 0 0 2.7672 -3.2560 2.4051 C 0 0 0 0 0 0 2.1357 -1.8864 2.1586 C 0 0 1 0 0 0 1.5456 -1.7663 0.7379 C 0 0 2 0 0 0 0.6785 -2.4213 0.7143 H 0 0 0 0 0 0 2.5249 -2.3314 -0.3293 C 0 0 1 0 0 0 3.2216 -3.6197 0.1375 C 0 0 0 0 0 0 3.3064 -3.9906 1.3515 N 0 0 0 0 0 0 3.8553 -4.5056 -0.9371 C 0 0 0 0 0 0 4.0186 -3.8531 -2.3361 C 0 0 0 0 0 0 2.6752 -3.2414 -2.8056 C 0 0 0 0 0 0 1.8668 -2.5426 -1.7078 C 0 0 0 0 0 0 0.7260 -2.1519 -1.9481 O 0 0 0 0 0 0 5.1534 -2.8000 -2.3383 C 0 0 0 0 0 0 4.4221 -4.9508 -3.3418 C 0 0 0 0 0 0 1.1644 -0.3032 0.4460 C 0 0 0 0 0 0 2.2103 0.6585 0.4206 C 0 0 0 0 0 0 1.8981 1.9896 0.1170 C 0 0 0 0 0 0 0.6098 2.3830 -0.1568 C 0 0 0 0 0 0 -0.4519 1.4707 -0.1387 C 0 0 0 0 0 0 -0.1854 0.1136 0.1739 C 0 0 0 0 0 0 -1.3373 -0.8091 0.1988 N 0 3 0 0 0 0 -2.1546 -0.7196 -0.7111 O 0 0 0 0 0 0 -1.4567 -1.5689 1.1532 O 0 5 0 0 0 0 0.5857 3.7135 -0.4210 O 0 0 0 0 0 0 1.9140 4.1531 -0.2983 C 0 0 0 0 0 0 2.7297 3.0576 0.0327 O 0 0 0 0 0 0 1.1650 -1.4916 3.1991 C 0 0 0 0 0 0 0.4104 -1.1760 4.0177 N 0 0 0 0 0 0 3.3107 -1.5943 -0.4675 H 0 0 0 0 0 0 3.2547 -4.8138 3.7501 H 0 0 0 0 0 0 2.4110 -3.3590 4.4997 H 0 0 0 0 0 0 2.9562 -1.1780 2.2656 H 0 0 0 0 0 0 4.8238 -4.8555 -0.5755 H 0 0 0 0 0 0 3.2340 -5.3989 -1.0204 H 0 0 0 0 0 0 2.8335 -2.5440 -3.6286 H 0 0 0 0 0 0 2.0313 -4.0297 -3.1973 H 0 0 0 0 0 0 6.1047 -3.2469 -2.0454 H 0 0 0 0 0 0 5.2950 -2.3769 -3.3340 H 0 0 0 0 0 0 4.9796 -1.9643 -1.6647 H 0 0 0 0 0 0 3.6721 -5.7411 -3.4007 H 0 0 0 0 0 0 4.5445 -4.5471 -4.3480 H 0 0 0 0 0 0 5.3658 -5.4226 -3.0636 H 0 0 0 0 0 0 3.2375 0.3927 0.6201 H 0 0 0 0 0 0 -1.4587 1.7983 -0.3531 H 0 0 0 0 0 0 1.9778 4.9084 0.4861 H 0 0 0 0 0 0 2.2451 4.5863 -1.2431 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 28 29 3 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03970180 > 4_R_16_6_3_5 > 58.1217 > 0.000130829 > 1 > 3_R_28_2_4_33 > 4_R_16_6_3_5 > 6_S_12_7_4_30 > 3_R_28_2_4_33 > 4_R_16_6_3_5 > 6_S_12_7_4_30 > ZINC03970180-532 $$$$ ZINC03970181 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.1713 4.1361 1.3642 C 0 0 0 0 0 0 0.2327 2.8545 0.6698 C 0 0 0 0 0 0 -0.8973 1.8619 0.4151 C 0 0 2 0 0 0 -0.3921 0.4035 0.2769 C 0 0 1 0 0 0 -1.0375 -0.0946 -0.4474 H 0 0 0 0 0 0 1.0039 0.3679 -0.3435 C 0 0 0 0 0 0 1.8235 1.4485 -0.3082 C 0 0 0 0 0 0 1.4424 2.6360 0.3312 N 0 0 0 0 0 0 3.2020 1.4597 -0.9565 C 0 0 0 0 0 0 3.3332 0.4611 -2.1307 C 0 0 0 0 0 0 2.8076 -0.9221 -1.6790 C 0 0 0 0 0 0 1.4084 -0.8676 -1.0581 C 0 0 0 0 0 0 0.6821 -1.8565 -1.1488 O 0 0 0 0 0 0 2.5550 0.9773 -3.3630 C 0 0 0 0 0 0 4.8172 0.3285 -2.5210 C 0 0 0 0 0 0 -0.5020 -0.3546 1.6099 C 0 0 0 0 0 0 0.5936 -0.3024 2.5137 C 0 0 0 0 0 0 0.5182 -1.0330 3.7068 C 0 0 0 0 0 0 -0.5865 -1.7897 4.0205 C 0 0 0 0 0 0 -1.6949 -1.8548 3.1672 C 0 0 0 0 0 0 -1.6664 -1.1203 1.9551 C 0 0 0 0 0 0 -2.8695 -1.1587 1.1035 N 0 3 0 0 0 0 -3.2702 -0.1002 0.6300 O 0 0 0 0 0 0 -3.4353 -2.2364 0.9617 O 0 5 0 0 0 0 -0.4006 -2.3922 5.2217 O 0 0 0 0 0 0 0.8757 -1.9967 5.6558 C 0 0 0 0 0 0 1.4372 -1.1345 4.6990 O 0 0 0 0 0 0 -1.6229 2.2895 -0.7928 C 0 0 0 0 0 0 -2.1913 2.6266 -1.7428 N 0 0 0 0 0 0 -0.5203 3.9239 2.3747 H 0 0 0 0 0 0 0.6736 4.8227 1.4296 H 0 0 0 0 0 0 -0.9713 4.6312 0.8133 H 0 0 0 0 0 0 -1.6263 1.9289 1.2226 H 0 0 0 0 0 0 3.4425 2.4712 -1.2895 H 0 0 0 0 0 0 3.9250 1.2188 -0.1755 H 0 0 0 0 0 0 2.7923 -1.6169 -2.5193 H 0 0 0 0 0 0 3.4761 -1.3515 -0.9327 H 0 0 0 0 0 0 2.9487 1.9347 -3.7071 H 0 0 0 0 0 0 2.6268 0.2796 -4.1985 H 0 0 0 0 0 0 1.4944 1.1266 -3.1583 H 0 0 0 0 0 0 5.4212 -0.0356 -1.6888 H 0 0 0 0 0 0 4.9508 -0.3690 -3.3491 H 0 0 0 0 0 0 5.2353 1.2873 -2.8309 H 0 0 0 0 0 0 1.4829 0.2742 2.3044 H 0 0 0 0 0 0 -2.5597 -2.4435 3.4368 H 0 0 0 0 0 0 1.5105 -2.8760 5.7738 H 0 0 0 0 0 0 0.7945 -1.4806 6.6133 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 28 29 3 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03970181 > 4_R_6_16_3_5 > 43.7258 > 5.74486e-05 > 1 > 3_S_28_2_4_33 > 4_R_6_16_3_5 > 3_S_28_2_4_33 > 4_R_6_16_3_5 > ZINC03970181-533 $$$$ ZINC03970181 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0977 4.5529 0.5969 C 0 0 0 0 0 0 0.2749 3.1051 0.3394 C 0 0 0 0 0 0 -0.4365 2.0721 0.8441 C 0 0 0 0 0 0 -0.0527 0.6271 0.5500 C 0 0 1 0 0 0 -0.6385 0.3949 -0.3358 H 0 0 0 0 0 0 1.4381 0.4880 0.1096 C 0 0 2 0 0 0 1.9689 1.7604 -0.5740 C 0 0 0 0 0 0 1.4156 2.9023 -0.4467 N 0 0 0 0 0 0 3.2685 1.6298 -1.3661 C 0 0 0 0 0 0 3.3360 0.3939 -2.2981 C 0 0 0 0 0 0 3.0056 -0.8825 -1.4921 C 0 0 0 0 0 0 1.6749 -0.7703 -0.7502 C 0 0 0 0 0 0 0.8510 -1.6818 -0.8127 O 0 0 0 0 0 0 2.3751 0.5604 -3.4998 C 0 0 0 0 0 0 4.7681 0.2638 -2.8531 C 0 0 0 0 0 0 -0.4157 -0.3185 1.7064 C 0 0 0 0 0 0 0.3220 -0.1928 2.9135 C 0 0 0 0 0 0 0.0471 -1.0752 3.9663 C 0 0 0 0 0 0 -0.9164 -2.0503 3.8564 C 0 0 0 0 0 0 -1.6768 -2.1993 2.6899 C 0 0 0 0 0 0 -1.4417 -1.3194 1.6038 C 0 0 0 0 0 0 -2.2958 -1.4712 0.4114 N 0 3 0 0 0 0 -2.8181 -0.4646 -0.0573 O 0 0 0 0 0 0 -2.4910 -2.6065 -0.0084 O 0 5 0 0 0 0 -0.9768 -2.7633 5.0091 O 0 0 0 0 0 0 -0.0167 -2.1948 5.8624 C 0 0 0 0 0 0 0.6274 -1.1422 5.1902 O 0 0 0 0 0 0 -1.5801 2.3037 1.6721 C 0 0 0 0 0 0 -2.4863 2.4846 2.3697 N 0 0 0 0 0 0 -0.0679 4.7742 1.6644 H 0 0 0 0 0 0 0.5892 5.2348 0.0937 H 0 0 0 0 0 0 -1.1035 4.7616 0.2301 H 0 0 0 0 0 0 2.0538 0.3648 0.9989 H 0 0 0 0 0 0 3.4266 2.5409 -1.9466 H 0 0 0 0 0 0 4.0859 1.5960 -0.6446 H 0 0 0 0 0 0 2.9710 -1.7520 -2.1496 H 0 0 0 0 0 0 3.7832 -1.0796 -0.7539 H 0 0 0 0 0 0 2.6310 1.4393 -4.0934 H 0 0 0 0 0 0 2.4194 -0.3026 -4.1657 H 0 0 0 0 0 0 1.3341 0.6761 -3.1956 H 0 0 0 0 0 0 5.5011 0.1388 -2.0549 H 0 0 0 0 0 0 4.8621 -0.5968 -3.5171 H 0 0 0 0 0 0 5.0573 1.1475 -3.4240 H 0 0 0 0 0 0 1.0876 0.5589 3.0368 H 0 0 0 0 0 0 -2.4390 -2.9620 2.6259 H 0 0 0 0 0 0 0.7149 -2.9520 6.1473 H 0 0 0 0 0 0 -0.5062 -1.8115 6.7588 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 8 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 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 33 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 28 29 3 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03970181 > 4_S_3_16_6_5 > 6_R_12_7_4_33 > 58.5897 > 6.11651e-05 > 1 > 4_S_3_16_6_5 > 6_R_12_7_4_33 > 4_S_3_16_6_5 > 6_R_12_7_4_33 > ZINC03970181-534 $$$$ ZINC03970181 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.5290 4.3377 -0.4548 C 0 0 0 0 0 0 0.1240 3.2363 -0.0453 C 0 0 0 0 0 0 -0.4128 2.2757 1.0139 C 0 0 2 0 0 0 -0.1128 0.8122 0.6333 C 0 0 1 0 0 0 -0.7245 0.6138 -0.2430 H 0 0 0 0 0 0 1.3629 0.6234 0.1742 C 0 0 1 0 0 0 1.9281 1.8491 -0.5607 C 0 0 0 0 0 0 1.3520 2.9805 -0.6492 N 0 0 0 0 0 0 3.3093 1.6549 -1.1829 C 0 0 0 0 0 0 3.4193 0.4010 -2.0896 C 0 0 0 0 0 0 2.9343 -0.8496 -1.3184 C 0 0 0 0 0 0 1.5598 -0.6447 -0.6802 C 0 0 0 0 0 0 0.6793 -1.4936 -0.8081 O 0 0 0 0 0 0 2.6061 0.5956 -3.3916 C 0 0 0 0 0 0 4.8957 0.1938 -2.4803 C 0 0 0 0 0 0 -0.4646 -0.1319 1.7954 C 0 0 0 0 0 0 0.2631 0.0164 3.0067 C 0 0 0 0 0 0 -0.0065 -0.8564 4.0684 C 0 0 0 0 0 0 -0.9530 -1.8478 3.9634 C 0 0 0 0 0 0 -1.6971 -2.0262 2.7910 C 0 0 0 0 0 0 -1.4666 -1.1590 1.6932 C 0 0 0 0 0 0 -2.2905 -1.3687 0.4865 N 0 3 0 0 0 0 -2.8261 -0.3951 -0.0310 O 0 0 0 0 0 0 -2.4518 -2.5231 0.1052 O 0 5 0 0 0 0 -1.0109 -2.5477 5.1242 O 0 0 0 0 0 0 -0.0651 -1.9552 5.9770 C 0 0 0 0 0 0 0.5658 -0.8992 5.2972 O 0 0 0 0 0 0 -1.8367 2.4882 1.3424 C 0 0 0 0 0 0 -2.9504 2.6575 1.6076 N 0 0 0 0 0 0 1.9891 0.4996 1.0562 H 0 0 0 0 0 0 -0.1082 4.9837 -1.2125 H 0 0 0 0 0 0 -1.4908 4.6233 -0.0523 H 0 0 0 0 0 0 0.1224 2.5270 1.9290 H 0 0 0 0 0 0 3.5801 2.5488 -1.7482 H 0 0 0 0 0 0 4.0314 1.5915 -0.3677 H 0 0 0 0 0 0 2.8927 -1.7159 -1.9797 H 0 0 0 0 0 0 3.6343 -1.0994 -0.5210 H 0 0 0 0 0 0 2.9608 1.4591 -3.9561 H 0 0 0 0 0 0 2.6892 -0.2738 -4.0455 H 0 0 0 0 0 0 1.5430 0.7534 -3.2050 H 0 0 0 0 0 0 5.5288 0.0470 -1.6043 H 0 0 0 0 0 0 5.0199 -0.6810 -3.1204 H 0 0 0 0 0 0 5.2892 1.0533 -3.0252 H 0 0 0 0 0 0 1.0212 0.7754 3.1288 H 0 0 0 0 0 0 -2.4408 -2.8072 2.7282 H 0 0 0 0 0 0 0.6769 -2.6978 6.2735 H 0 0 0 0 0 0 -0.5658 -1.5714 6.8670 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 28 29 3 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03970181 > 4_S_16_6_3_5 > 6_S_12_7_4_30 > 55.5539 > 7.01861e-05 > 1 > 3_S_28_2_4_33 > 4_S_16_6_3_5 > 6_S_12_7_4_30 > 3_S_28_2_4_33 > 4_S_16_6_3_5 > 6_S_12_7_4_30 > ZINC03970181-535 $$$$ ZINC03970181 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4054 4.3332 -0.1170 C 0 0 0 0 0 0 0.2264 3.1846 0.1811 C 0 0 0 0 0 0 -0.2978 2.1644 1.1896 C 0 0 2 0 0 0 -0.0640 0.7250 0.6895 C 0 0 1 0 0 0 -0.7184 0.6116 -0.1710 H 0 0 0 0 0 0 1.3838 0.5258 0.1527 C 0 0 2 0 0 0 1.9591 1.7850 -0.5144 C 0 0 0 0 0 0 1.4186 2.9370 -0.4939 N 0 0 0 0 0 0 3.3056 1.5955 -1.2098 C 0 0 0 0 0 0 3.3347 0.4104 -2.2103 C 0 0 0 0 0 0 2.8403 -0.8790 -1.5123 C 0 0 0 0 0 0 1.5016 -0.6803 -0.8004 C 0 0 0 0 0 0 0.5881 -1.4897 -0.9511 O 0 0 0 0 0 0 2.4747 0.7268 -3.4571 C 0 0 0 0 0 0 4.7855 0.1876 -2.6802 C 0 0 0 0 0 0 -0.3986 -0.2923 1.7936 C 0 0 0 0 0 0 0.3838 -0.2575 2.9790 C 0 0 0 0 0 0 0.1296 -1.1987 3.9846 C 0 0 0 0 0 0 -0.8537 -2.1498 3.8491 C 0 0 0 0 0 0 -1.6520 -2.2170 2.7009 C 0 0 0 0 0 0 -1.4383 -1.2775 1.6607 C 0 0 0 0 0 0 -2.3188 -1.3708 0.4796 N 0 3 0 0 0 0 -2.8423 -0.3451 0.0593 O 0 0 0 0 0 0 -2.5351 -2.4878 0.0220 O 0 5 0 0 0 0 -0.8865 -2.9326 4.9567 O 0 0 0 0 0 0 0.1138 -2.4350 5.8080 C 0 0 0 0 0 0 0.7511 -1.3510 5.1804 O 0 0 0 0 0 0 -1.6987 2.3955 1.5957 C 0 0 0 0 0 0 -2.7938 2.5786 1.9217 N 0 0 0 0 0 0 2.0419 0.3171 0.9946 H 0 0 0 0 0 0 0.0050 5.0208 -0.8432 H 0 0 0 0 0 0 -1.3392 4.6173 0.3477 H 0 0 0 0 0 0 0.2835 2.3299 2.0960 H 0 0 0 0 0 0 3.5826 2.5206 -1.7194 H 0 0 0 0 0 0 4.0586 1.4491 -0.4344 H 0 0 0 0 0 0 2.7416 -1.6916 -2.2330 H 0 0 0 0 0 0 3.5642 -1.2093 -0.7672 H 0 0 0 0 0 0 2.8346 1.6189 -3.9718 H 0 0 0 0 0 0 2.5008 -0.0933 -4.1761 H 0 0 0 0 0 0 1.4264 0.9028 -3.2124 H 0 0 0 0 0 0 5.4495 -0.0438 -1.8463 H 0 0 0 0 0 0 4.8530 -0.6402 -3.3878 H 0 0 0 0 0 0 5.1848 1.0729 -3.1774 H 0 0 0 0 0 0 1.1718 0.4665 3.1228 H 0 0 0 0 0 0 -2.4237 -2.9678 2.6140 H 0 0 0 0 0 0 0.8418 -3.2202 6.0159 H 0 0 0 0 0 0 -0.3358 -2.1037 6.7451 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 28 29 3 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03970181 > 4_S_16_6_3_5 > 55.5539 > 0.00011147 > 1 > 3_S_28_2_4_33 > 4_S_16_6_3_5 > 6_R_12_7_4_30 > 3_S_28_2_4_33 > 4_S_16_6_3_5 > 6_R_12_7_4_30 > ZINC03970181-536 $$$$ ZINC03970283 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.7054 3.0688 0.8519 C 0 0 0 0 0 0 -4.2858 2.5458 0.8490 C 0 0 0 0 0 0 -3.4455 2.9288 2.0625 C 0 0 1 0 0 0 -2.2688 1.9545 2.3079 C 0 0 2 0 0 0 -1.4463 2.5408 2.7227 H 0 0 0 0 0 0 -1.7558 1.3662 0.9934 C 0 0 0 0 0 0 -2.5333 1.3417 -0.1195 C 0 0 0 0 0 0 -3.8454 1.8315 -0.1111 N 0 0 0 0 0 0 -2.0465 0.8016 -1.4562 C 0 0 0 0 0 0 -0.5170 0.8577 -1.5777 C 0 0 0 0 0 0 0.1629 0.2499 -0.3426 C 0 0 0 0 0 0 -0.3480 0.8907 0.9491 C 0 0 0 0 0 0 0.4215 0.9672 1.9049 O 0 0 0 0 0 0 -2.6483 0.9270 3.3796 C 0 0 0 0 0 0 -3.0158 -0.3899 3.0276 C 0 0 0 0 0 0 -3.3648 -1.3234 4.0179 C 0 0 0 0 0 0 -3.3461 -0.9601 5.3848 C 0 0 0 0 0 0 -2.9869 0.3611 5.7395 C 0 0 0 0 0 0 -2.6666 1.3193 4.7385 C 0 0 0 0 0 0 -2.3432 2.6329 5.0100 O 0 0 0 0 0 0 -3.0519 3.2915 6.0510 C 0 0 0 0 0 0 -2.9465 0.6921 7.0693 O 0 0 0 0 0 0 -1.7162 0.3497 7.6864 C 0 0 0 0 0 0 -3.6615 -1.8277 6.4108 O 0 0 0 0 0 0 -4.0114 -3.1640 6.0844 C 0 0 0 0 0 0 -2.9714 4.3120 1.8985 C 0 0 0 0 0 0 -2.6008 5.4014 1.7711 N 0 0 0 0 0 0 -5.7092 4.1566 0.9237 H 0 0 0 0 0 0 -6.2235 2.7849 -0.0650 H 0 0 0 0 0 0 -6.2565 2.6591 1.6982 H 0 0 0 0 0 0 -4.0870 2.9621 2.9429 H 0 0 0 0 0 0 -2.5053 1.3625 -2.2723 H 0 0 0 0 0 0 -2.3923 -0.2285 -1.5528 H 0 0 0 0 0 0 -0.1979 1.8950 -1.6936 H 0 0 0 0 0 0 -0.1943 0.3355 -2.4787 H 0 0 0 0 0 0 -0.0296 -0.8217 -0.2918 H 0 0 0 0 0 0 1.2440 0.3785 -0.4018 H 0 0 0 0 0 0 -3.0394 -0.7030 1.9942 H 0 0 0 0 0 0 -3.6368 -2.3182 3.7009 H 0 0 0 0 0 0 -4.0851 2.9499 6.1311 H 0 0 0 0 0 0 -2.5533 3.1574 7.0109 H 0 0 0 0 0 0 -3.0745 4.3615 5.8452 H 0 0 0 0 0 0 -0.8780 0.8448 7.1937 H 0 0 0 0 0 0 -1.7290 0.6688 8.7283 H 0 0 0 0 0 0 -1.5445 -0.7273 7.6680 H 0 0 0 0 0 0 -4.9085 -3.2014 5.4650 H 0 0 0 0 0 0 -3.1954 -3.6767 5.5734 H 0 0 0 0 0 0 -4.2221 -3.7137 7.0016 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 3 0 0 0 M END > ZINC03970283 > 4_S_6_14_3_5 > 31.5344 > 5.98696e-05 > 1 > 3_R_26_2_4_31 > 4_S_6_14_3_5 > 3_R_26_2_4_31 > 4_S_6_14_3_5 > ZINC03970283-537 $$$$ ZINC03970283 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.6397 3.3519 0.1908 C 0 0 0 0 0 0 -4.3520 2.6999 0.6562 C 0 0 0 0 0 0 -3.8106 2.9473 1.8726 C 0 0 0 0 0 0 -2.5129 2.2906 2.3079 C 0 0 2 0 0 0 -1.9350 3.0772 2.7923 H 0 0 0 0 0 0 -1.6712 1.8740 1.0635 C 0 0 2 0 0 0 -2.5604 1.3855 -0.0963 C 0 0 0 0 0 0 -3.7582 1.8007 -0.2442 N 0 0 0 0 0 0 -1.9759 0.3947 -1.0906 C 0 0 0 0 0 0 -0.4426 0.3781 -1.0896 C 0 0 0 0 0 0 0.1130 0.0616 0.3032 C 0 0 0 0 0 0 -0.4168 1.0225 1.3675 C 0 0 0 0 0 0 0.2011 1.1514 2.4218 O 0 0 0 0 0 0 -2.7739 1.1799 3.3348 C 0 0 0 0 0 0 -3.3767 -0.0325 2.9348 C 0 0 0 0 0 0 -3.6195 -1.0565 3.8669 C 0 0 0 0 0 0 -3.2576 -0.8912 5.2246 C 0 0 0 0 0 0 -2.6669 0.3254 5.6312 C 0 0 0 0 0 0 -2.4523 1.3742 4.6993 C 0 0 0 0 0 0 -1.9297 2.5856 5.0869 O 0 0 0 0 0 0 -2.6613 3.2642 6.1000 C 0 0 0 0 0 0 -2.3036 0.4662 6.9458 O 0 0 0 0 0 0 -0.9082 0.3207 7.1533 C 0 0 0 0 0 0 -3.4407 -1.8587 6.1913 O 0 0 0 0 0 0 -4.0672 -3.0763 5.8186 C 0 0 0 0 0 0 -4.3938 3.8825 2.7815 C 0 0 0 0 0 0 -4.8454 4.6587 3.5129 N 0 0 0 0 0 0 -5.5323 4.4367 0.1599 H 0 0 0 0 0 0 -5.9165 3.0132 -0.8085 H 0 0 0 0 0 0 -6.4596 3.1062 0.8668 H 0 0 0 0 0 0 -1.2490 2.8051 0.6858 H 0 0 0 0 0 0 -2.3389 0.6389 -2.0903 H 0 0 0 0 0 0 -2.3627 -0.5980 -0.8567 H 0 0 0 0 0 0 -0.0571 1.3391 -1.4351 H 0 0 0 0 0 0 -0.0845 -0.3658 -1.8019 H 0 0 0 0 0 0 -0.1560 -0.9528 0.5982 H 0 0 0 0 0 0 1.2023 0.1108 0.2968 H 0 0 0 0 0 0 -3.6690 -0.1898 1.9078 H 0 0 0 0 0 0 -4.0802 -1.9653 3.5125 H 0 0 0 0 0 0 -3.7338 3.0715 6.0358 H 0 0 0 0 0 0 -2.3131 2.9855 7.0942 H 0 0 0 0 0 0 -2.5138 4.3385 5.9908 H 0 0 0 0 0 0 -0.3398 1.0944 6.6356 H 0 0 0 0 0 0 -0.6877 0.3996 8.2176 H 0 0 0 0 0 0 -0.5607 -0.6548 6.8099 H 0 0 0 0 0 0 -5.0747 -2.9059 5.4367 H 0 0 0 0 0 0 -3.4814 -3.6137 5.0718 H 0 0 0 0 0 0 -4.1519 -3.7187 6.6950 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 31 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 3 0 0 0 M END > ZINC03970283 > 4_S_14_3_6_5 > 6_R_12_7_4_31 > 48.131 > 7.50607e-05 > 1 > 4_S_14_3_6_5 > 6_R_12_7_4_31 > 4_S_14_3_6_5 > 6_R_12_7_4_31 > ZINC03970283-538 $$$$ ZINC03970283 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9272 2.6532 0.9642 C 0 0 0 0 0 0 -4.5918 2.5174 0.9735 C 0 0 0 0 0 0 -3.7408 3.1046 2.0978 C 0 0 1 0 0 0 -2.4710 2.2735 2.3419 C 0 0 2 0 0 0 -1.7547 2.9271 2.8414 H 0 0 0 0 0 0 -1.7821 1.9174 0.9950 C 0 0 2 0 0 0 -2.7897 1.4528 -0.0709 C 0 0 0 0 0 0 -4.0310 1.7353 -0.0393 N 0 0 0 0 0 0 -2.2488 0.6189 -1.2233 C 0 0 0 0 0 0 -0.7350 0.7867 -1.4177 C 0 0 0 0 0 0 0.0505 0.3970 -0.1575 C 0 0 0 0 0 0 -0.5107 1.0462 1.1090 C 0 0 0 0 0 0 0.0937 0.9172 2.1711 O 0 0 0 0 0 0 -2.7475 1.1371 3.3425 C 0 0 0 0 0 0 -3.1250 -0.1524 2.9067 C 0 0 0 0 0 0 -3.3758 -1.1808 3.8308 C 0 0 0 0 0 0 -3.2505 -0.9436 5.2190 C 0 0 0 0 0 0 -2.8907 0.3490 5.6618 C 0 0 0 0 0 0 -2.6703 1.4011 4.7319 C 0 0 0 0 0 0 -2.3589 2.6870 5.1202 O 0 0 0 0 0 0 -3.1057 3.2383 6.1968 C 0 0 0 0 0 0 -2.7489 0.5617 7.0085 O 0 0 0 0 0 0 -1.4398 0.2778 7.4729 C 0 0 0 0 0 0 -3.4590 -1.9084 6.1836 O 0 0 0 0 0 0 -3.8233 -3.2148 5.7655 C 0 0 0 0 0 0 -3.4014 4.5081 1.8048 C 0 0 0 0 0 0 -3.1290 5.6092 1.5744 N 0 0 0 0 0 0 -1.4049 2.8641 0.6081 H 0 0 0 0 0 0 -6.5311 2.2080 0.1861 H 0 0 0 0 0 0 -6.4413 3.2134 1.7317 H 0 0 0 0 0 0 -4.3293 3.1444 3.0151 H 0 0 0 0 0 0 -2.7684 0.9015 -2.1404 H 0 0 0 0 0 0 -2.4933 -0.4283 -1.0406 H 0 0 0 0 0 0 -0.5072 1.8184 -1.6922 H 0 0 0 0 0 0 -0.4038 0.1721 -2.2554 H 0 0 0 0 0 0 0.0191 -0.6836 -0.0172 H 0 0 0 0 0 0 1.1007 0.6708 -0.2620 H 0 0 0 0 0 0 -3.2331 -0.3778 1.8583 H 0 0 0 0 0 0 -3.6567 -2.1487 3.4462 H 0 0 0 0 0 0 -4.1230 2.8458 6.2427 H 0 0 0 0 0 0 -2.6100 3.0573 7.1504 H 0 0 0 0 0 0 -3.1752 4.3182 6.0673 H 0 0 0 0 0 0 -0.6989 0.8997 6.9681 H 0 0 0 0 0 0 -1.3785 0.4825 8.5415 H 0 0 0 0 0 0 -1.1809 -0.7702 7.3162 H 0 0 0 0 0 0 -4.7701 -3.2106 5.2239 H 0 0 0 0 0 0 -3.0496 -3.6641 5.1415 H 0 0 0 0 0 0 -3.9488 -3.8499 6.6423 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 3 0 0 0 M END > ZINC03970283 > 4_R_14_6_3_5 > 6_R_12_7_4_28 > 43.2955 > 3.99345e-05 > 1 > 3_R_26_2_4_31 > 4_R_14_6_3_5 > 6_R_12_7_4_28 > 3_R_26_2_4_31 > 4_R_14_6_3_5 > 6_R_12_7_4_28 > ZINC03970283-539 $$$$ ZINC03970283 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.7338 2.7517 0.9312 C 0 0 0 0 0 0 -4.4051 2.5627 0.9629 C 0 0 0 0 0 0 -3.5503 3.1168 2.1010 C 0 0 1 0 0 0 -2.3190 2.2360 2.3667 C 0 0 2 0 0 0 -1.5855 2.8610 2.8778 H 0 0 0 0 0 0 -1.6225 1.8510 1.0318 C 0 0 2 0 0 0 -2.6299 1.4257 -0.0506 C 0 0 0 0 0 0 -3.8592 1.7576 -0.0399 N 0 0 0 0 0 0 -2.1036 0.5695 -1.1934 C 0 0 0 0 0 0 -0.5812 0.6765 -1.3625 C 0 0 0 0 0 0 0.1669 0.2573 -0.0891 C 0 0 0 0 0 0 -0.3889 0.9299 1.1674 C 0 0 0 0 0 0 0.1921 0.7781 2.2396 O 0 0 0 0 0 0 -2.6572 1.1127 3.3632 C 0 0 0 0 0 0 -3.0787 -0.1612 2.9218 C 0 0 0 0 0 0 -3.3857 -1.1776 3.8422 C 0 0 0 0 0 0 -3.2742 -0.9440 5.2321 C 0 0 0 0 0 0 -2.8705 0.3338 5.6802 C 0 0 0 0 0 0 -2.5928 1.3751 4.7535 C 0 0 0 0 0 0 -2.2368 2.6480 5.1463 O 0 0 0 0 0 0 -2.9788 3.2300 6.2099 C 0 0 0 0 0 0 -2.7429 0.5423 7.0289 O 0 0 0 0 0 0 -1.4541 0.2069 7.5153 C 0 0 0 0 0 0 -3.5372 -1.8985 6.1936 O 0 0 0 0 0 0 -3.9464 -3.1899 5.7702 C 0 0 0 0 0 0 -3.1503 4.5053 1.8129 C 0 0 0 0 0 0 -2.8302 5.5943 1.5865 N 0 0 0 0 0 0 -1.2013 2.7814 0.6507 H 0 0 0 0 0 0 -6.3419 2.3300 0.1434 H 0 0 0 0 0 0 -6.2378 3.3329 1.6897 H 0 0 0 0 0 0 -4.1520 3.1812 3.0083 H 0 0 0 0 0 0 -2.5961 0.8716 -2.1192 H 0 0 0 0 0 0 -2.3926 -0.4669 -1.0142 H 0 0 0 0 0 0 -0.3079 1.6979 -1.6337 H 0 0 0 0 0 0 -0.2609 0.0482 -2.1942 H 0 0 0 0 0 0 0.0901 -0.8211 0.0512 H 0 0 0 0 0 0 1.2288 0.4888 -0.1762 H 0 0 0 0 0 0 -3.1781 -0.3834 1.8718 H 0 0 0 0 0 0 -3.6985 -2.1340 3.4534 H 0 0 0 0 0 0 -4.0116 2.8784 6.2391 H 0 0 0 0 0 0 -2.5068 3.0305 7.1718 H 0 0 0 0 0 0 -3.0030 4.3116 6.0788 H 0 0 0 0 0 0 -0.6805 0.7980 7.0226 H 0 0 0 0 0 0 -1.4024 0.4103 8.5847 H 0 0 0 0 0 0 -1.2346 -0.8509 7.3635 H 0 0 0 0 0 0 -4.8831 -3.1485 5.2128 H 0 0 0 0 0 0 -3.1809 -3.6704 5.1595 H 0 0 0 0 0 0 -4.1118 -3.8184 6.6451 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 3 0 0 0 M END > ZINC03970283 > 4_R_14_6_3_5 > 43.2955 > 4.02444e-05 > 1 > 3_R_26_2_4_31 > 4_R_14_6_3_5 > 6_R_12_7_4_28 > 3_R_26_2_4_31 > 4_R_14_6_3_5 > 6_R_12_7_4_28 > ZINC03970283-540 $$$$ ZINC03970284 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.6099 1.9386 0.5186 C 0 0 0 0 0 0 -4.1109 1.8002 0.6678 C 0 0 0 0 0 0 -3.5848 1.8865 2.0966 C 0 0 2 0 0 0 -2.1025 2.3254 2.1612 C 0 0 1 0 0 0 -1.6539 1.8291 3.0242 H 0 0 0 0 0 0 -1.3296 1.8345 0.9372 C 0 0 0 0 0 0 -1.9685 1.5018 -0.2139 C 0 0 0 0 0 0 -3.3569 1.6295 -0.3464 N 0 0 0 0 0 0 -1.2363 1.0112 -1.4546 C 0 0 0 0 0 0 0.2454 1.4147 -1.4505 C 0 0 0 0 0 0 0.9124 1.0697 -0.1112 C 0 0 0 0 0 0 0.1420 1.6699 1.0662 C 0 0 0 0 0 0 0.7700 1.9780 2.0772 O 0 0 0 0 0 0 -2.0097 3.8306 2.4337 C 0 0 0 0 0 0 -1.7169 4.7413 1.3955 C 0 0 0 0 0 0 -1.6367 6.1197 1.6554 C 0 0 0 0 0 0 -1.8408 6.6159 2.9642 C 0 0 0 0 0 0 -2.1427 5.7064 4.0045 C 0 0 0 0 0 0 -2.2594 4.3139 3.7394 C 0 0 0 0 0 0 -2.5861 3.3754 4.6967 O 0 0 0 0 0 0 -3.5554 3.7301 5.6736 C 0 0 0 0 0 0 -2.3107 6.1978 5.2733 O 0 0 0 0 0 0 -1.0853 6.3627 5.9683 C 0 0 0 0 0 0 -1.7628 7.9536 3.2953 O 0 0 0 0 0 0 -1.4430 8.8864 2.2743 C 0 0 0 0 0 0 -3.7889 0.5896 2.7608 C 0 0 0 0 0 0 -3.9516 -0.4300 3.2845 N 0 0 0 0 0 0 -5.9078 1.8112 -0.5228 H 0 0 0 0 0 0 -6.1223 1.1838 1.1154 H 0 0 0 0 0 0 -5.9320 2.9259 0.8495 H 0 0 0 0 0 0 -4.2022 2.5843 2.6618 H 0 0 0 0 0 0 -1.7255 1.3969 -2.3505 H 0 0 0 0 0 0 -1.3270 -0.0754 -1.4934 H 0 0 0 0 0 0 0.3328 2.4870 -1.6336 H 0 0 0 0 0 0 0.7693 0.9201 -2.2688 H 0 0 0 0 0 0 0.9562 -0.0110 0.0241 H 0 0 0 0 0 0 1.9387 1.4368 -0.0910 H 0 0 0 0 0 0 -1.5522 4.3978 0.3848 H 0 0 0 0 0 0 -1.4081 6.7766 0.8307 H 0 0 0 0 0 0 -4.0588 2.8277 6.0203 H 0 0 0 0 0 0 -3.0863 4.1925 6.5420 H 0 0 0 0 0 0 -4.3191 4.4010 5.2768 H 0 0 0 0 0 0 -0.5462 5.4171 6.0444 H 0 0 0 0 0 0 -0.4406 7.0927 5.4771 H 0 0 0 0 0 0 -1.2838 6.7181 6.9791 H 0 0 0 0 0 0 -0.4628 8.6832 1.8410 H 0 0 0 0 0 0 -2.1960 8.8877 1.4852 H 0 0 0 0 0 0 -1.4125 9.8887 2.7013 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 3 0 0 0 M END > ZINC03970284 > 4_R_6_14_3_5 > 31.4953 > 6.08817e-05 > 1 > 3_S_26_2_4_31 > 4_R_6_14_3_5 > 3_S_26_2_4_31 > 4_R_6_14_3_5 > ZINC03970284-541 $$$$ ZINC03970284 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.6526 1.3258 0.1060 C 0 0 0 0 0 0 -4.2263 1.5910 0.5476 C 0 0 0 0 0 0 -3.9062 1.8905 1.8285 C 0 0 0 0 0 0 -2.4685 2.1435 2.2442 C 0 0 1 0 0 0 -2.3424 1.6243 3.1939 H 0 0 0 0 0 0 -1.4810 1.4413 1.2609 C 0 0 1 0 0 0 -2.0025 1.4667 -0.1895 C 0 0 0 0 0 0 -3.2491 1.5237 -0.4580 N 0 0 0 0 0 0 -0.9863 1.3756 -1.3156 C 0 0 0 0 0 0 0.2756 2.1973 -1.0313 C 0 0 0 0 0 0 0.9574 1.7421 0.2624 C 0 0 0 0 0 0 0.0068 1.8168 1.4560 C 0 0 0 0 0 0 0.4571 2.0836 2.5678 O 0 0 0 0 0 0 -2.2230 3.6414 2.4752 C 0 0 0 0 0 0 -2.1747 4.5319 1.3806 C 0 0 0 0 0 0 -1.9485 5.9049 1.5803 C 0 0 0 0 0 0 -1.7598 6.4184 2.8850 C 0 0 0 0 0 0 -1.8214 5.5330 3.9836 C 0 0 0 0 0 0 -2.0838 4.1519 3.7879 C 0 0 0 0 0 0 -2.2021 3.2840 4.8480 O 0 0 0 0 0 0 -3.2014 3.6238 5.8007 C 0 0 0 0 0 0 -1.6179 6.0397 5.2412 O 0 0 0 0 0 0 -0.3237 5.7585 5.7484 C 0 0 0 0 0 0 -1.5085 7.7475 3.1581 O 0 0 0 0 0 0 -1.4783 8.6656 2.0764 C 0 0 0 0 0 0 -4.8908 1.9283 2.8630 C 0 0 0 0 0 0 -5.6789 1.9340 3.7116 N 0 0 0 0 0 0 -5.7041 1.1194 -0.9639 H 0 0 0 0 0 0 -6.0651 0.4654 0.6341 H 0 0 0 0 0 0 -6.2843 2.1909 0.3109 H 0 0 0 0 0 0 -1.5119 0.3853 1.5288 H 0 0 0 0 0 0 -1.4452 1.7205 -2.2438 H 0 0 0 0 0 0 -0.7302 0.3268 -1.4704 H 0 0 0 0 0 0 0.0248 3.2579 -0.9658 H 0 0 0 0 0 0 0.9724 2.0998 -1.8643 H 0 0 0 0 0 0 1.3143 0.7165 0.1677 H 0 0 0 0 0 0 1.8290 2.3642 0.4685 H 0 0 0 0 0 0 -2.3180 4.1736 0.3726 H 0 0 0 0 0 0 -1.9176 6.5446 0.7122 H 0 0 0 0 0 0 -3.5710 2.7140 6.2733 H 0 0 0 0 0 0 -2.7982 4.2608 6.5875 H 0 0 0 0 0 0 -4.0556 4.1269 5.3436 H 0 0 0 0 0 0 -0.1585 4.6863 5.8618 H 0 0 0 0 0 0 0.4499 6.1623 5.0937 H 0 0 0 0 0 0 -0.2080 6.2202 6.7287 H 0 0 0 0 0 0 -0.6801 8.4262 1.3727 H 0 0 0 0 0 0 -2.4326 8.6918 1.5487 H 0 0 0 0 0 0 -1.2879 9.6672 2.4617 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 31 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 3 0 0 0 M END > ZINC03970284 > 4_R_14_3_6_5 > 6_S_12_7_4_31 > 47.2579 > 9.27397e-05 > 1 > 4_R_14_3_6_5 > 6_S_12_7_4_31 > 4_R_14_3_6_5 > 6_S_12_7_4_31 > ZINC03970284-542 $$$$ ZINC03970284 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.5709 2.5336 0.1902 C 0 0 0 0 0 0 -4.3728 2.0599 0.5671 C 0 0 0 0 0 0 -4.0042 1.9045 2.0398 C 0 0 2 0 0 0 -2.5076 2.1611 2.2709 C 0 0 1 0 0 0 -2.2487 1.6844 3.2168 H 0 0 0 0 0 0 -1.6421 1.4069 1.2201 C 0 0 1 0 0 0 -2.2360 1.4944 -0.1989 C 0 0 0 0 0 0 -3.4475 1.8014 -0.4462 N 0 0 0 0 0 0 -1.3087 1.1466 -1.3537 C 0 0 0 0 0 0 0.0813 1.7774 -1.2028 C 0 0 0 0 0 0 0.7523 1.3530 0.1078 C 0 0 0 0 0 0 -0.1252 1.6924 1.3103 C 0 0 0 0 0 0 0.3978 2.0973 2.3463 O 0 0 0 0 0 0 -2.2422 3.6636 2.4763 C 0 0 0 0 0 0 -1.9852 4.5154 1.3792 C 0 0 0 0 0 0 -1.7426 5.8859 1.5717 C 0 0 0 0 0 0 -1.7476 6.4385 2.8730 C 0 0 0 0 0 0 -2.0230 5.5953 3.9727 C 0 0 0 0 0 0 -2.3038 4.2155 3.7794 C 0 0 0 0 0 0 -2.6192 3.3682 4.8202 O 0 0 0 0 0 0 -3.5543 3.8430 5.7798 C 0 0 0 0 0 0 -2.0015 6.1376 5.2313 O 0 0 0 0 0 0 -0.7162 6.0846 5.8274 C 0 0 0 0 0 0 -1.4953 7.7684 3.1425 O 0 0 0 0 0 0 -1.2185 8.6377 2.0553 C 0 0 0 0 0 0 -4.3928 0.5705 2.5301 C 0 0 0 0 0 0 -4.6920 -0.4786 2.9166 N 0 0 0 0 0 0 -1.7232 0.3511 1.4786 H 0 0 0 0 0 0 -5.8163 2.6724 -0.8533 H 0 0 0 0 0 0 -6.3291 2.7887 0.9163 H 0 0 0 0 0 0 -4.5876 2.6053 2.6381 H 0 0 0 0 0 0 -1.7584 1.4755 -2.2924 H 0 0 0 0 0 0 -1.2267 0.0609 -1.4180 H 0 0 0 0 0 0 0.0025 2.8655 -1.2432 H 0 0 0 0 0 0 0.7094 1.4864 -2.0452 H 0 0 0 0 0 0 0.9460 0.2803 0.1108 H 0 0 0 0 0 0 1.7156 1.8518 0.2197 H 0 0 0 0 0 0 -1.9734 4.1349 0.3704 H 0 0 0 0 0 0 -1.5471 6.4920 0.7011 H 0 0 0 0 0 0 -4.1101 2.9981 6.1858 H 0 0 0 0 0 0 -3.0474 4.3284 6.6137 H 0 0 0 0 0 0 -4.2779 4.5373 5.3492 H 0 0 0 0 0 0 -0.3641 5.0557 5.9159 H 0 0 0 0 0 0 0.0128 6.6545 5.2496 H 0 0 0 0 0 0 -0.7595 6.5124 6.8287 H 0 0 0 0 0 0 -0.3218 8.3291 1.5163 H 0 0 0 0 0 0 -2.0593 8.6897 1.3624 H 0 0 0 0 0 0 -1.0435 9.6437 2.4363 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 3 0 0 0 M END > ZINC03970284 > 4_S_14_6_3_5 > 6_S_12_7_4_28 > 42.2402 > 8.01108e-05 > 1 > 3_S_26_2_4_31 > 4_S_14_6_3_5 > 6_S_12_7_4_28 > 3_S_26_2_4_31 > 4_S_14_6_3_5 > 6_S_12_7_4_28 > ZINC03970284-543 $$$$ ZINC03970284 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.4630 2.3490 0.3087 C 0 0 0 0 0 0 -4.2361 1.9360 0.6640 C 0 0 0 0 0 0 -3.8295 1.8134 2.1297 C 0 0 2 0 0 0 -2.3420 2.1423 2.3259 C 0 0 1 0 0 0 -2.0409 1.6882 3.2704 H 0 0 0 0 0 0 -1.4645 1.4187 1.2638 C 0 0 1 0 0 0 -2.0918 1.4634 -0.1428 C 0 0 0 0 0 0 -3.3214 1.7107 -0.3667 N 0 0 0 0 0 0 -1.1738 1.1475 -1.3142 C 0 0 0 0 0 0 0.1877 1.8443 -1.1994 C 0 0 0 0 0 0 0.9057 1.4656 0.1004 C 0 0 0 0 0 0 0.0388 1.7760 1.3184 C 0 0 0 0 0 0 0.5640 2.2157 2.3389 O 0 0 0 0 0 0 -2.1435 3.6577 2.5113 C 0 0 0 0 0 0 -1.9503 4.5091 1.4009 C 0 0 0 0 0 0 -1.7685 5.8914 1.5752 C 0 0 0 0 0 0 -1.7719 6.4568 2.8710 C 0 0 0 0 0 0 -1.9839 5.6131 3.9843 C 0 0 0 0 0 0 -2.2034 4.2197 3.8102 C 0 0 0 0 0 0 -2.4563 3.3695 4.8655 O 0 0 0 0 0 0 -3.3922 3.8098 5.8407 C 0 0 0 0 0 0 -1.9612 6.1689 5.2370 O 0 0 0 0 0 0 -0.6625 6.1825 5.8056 C 0 0 0 0 0 0 -1.5769 7.7997 3.1225 O 0 0 0 0 0 0 -1.3645 8.6697 2.0214 C 0 0 0 0 0 0 -4.1442 0.4678 2.6409 C 0 0 0 0 0 0 -4.3854 -0.5901 3.0437 N 0 0 0 0 0 0 -1.4902 0.3630 1.5339 H 0 0 0 0 0 0 -5.7367 2.4652 -0.7305 H 0 0 0 0 0 0 -6.2167 2.5758 1.0486 H 0 0 0 0 0 0 -4.4324 2.4923 2.7339 H 0 0 0 0 0 0 -1.6584 1.4451 -2.2459 H 0 0 0 0 0 0 -1.0421 0.0662 -1.3700 H 0 0 0 0 0 0 0.0569 2.9271 -1.2482 H 0 0 0 0 0 0 0.8109 1.5744 -2.0524 H 0 0 0 0 0 0 1.1497 0.4032 0.1093 H 0 0 0 0 0 0 1.8465 2.0102 0.1867 H 0 0 0 0 0 0 -1.9419 4.1191 0.3957 H 0 0 0 0 0 0 -1.6202 6.4970 0.6949 H 0 0 0 0 0 0 -3.8988 2.9441 6.2665 H 0 0 0 0 0 0 -2.8912 4.3272 6.6588 H 0 0 0 0 0 0 -4.1567 4.4649 5.4193 H 0 0 0 0 0 0 -0.2605 5.1722 5.8961 H 0 0 0 0 0 0 0.0264 6.7799 5.2067 H 0 0 0 0 0 0 -0.7046 6.6182 6.8035 H 0 0 0 0 0 0 -0.4659 8.3979 1.4660 H 0 0 0 0 0 0 -2.2213 8.6750 1.3464 H 0 0 0 0 0 0 -1.2290 9.6868 2.3890 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 2 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 3 0 0 0 M END > ZINC03970284 > 4_S_14_6_3_5 > 42.2402 > 7.86296e-05 > 1 > 3_S_26_2_4_31 > 4_S_14_6_3_5 > 6_S_12_7_4_28 > 3_S_26_2_4_31 > 4_S_14_6_3_5 > 6_S_12_7_4_28 > ZINC03970284-544 $$$$ ZINC03978418 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -5.0527 0.0284 0.3529 C 0 0 0 0 0 0 -4.2645 1.0545 1.2105 C 0 0 1 0 0 0 -4.9097 2.4643 1.0520 C 0 0 0 0 0 0 -6.3694 2.5302 1.5433 C 0 0 0 0 0 0 -6.5283 2.0703 3.0007 C 0 0 1 0 0 0 -7.5905 1.9457 3.2178 H 0 0 0 0 0 0 -5.8118 0.7316 3.2780 C 0 0 0 0 0 0 -4.3678 0.6349 2.7160 C 0 0 2 0 0 0 -4.0811 -0.4161 2.7793 H 0 0 0 0 0 0 -3.3790 1.3893 3.6308 C 0 0 0 0 0 0 -1.9368 1.2810 3.1452 C 0 0 0 0 0 0 -1.8096 1.8030 1.7050 C 0 0 2 0 0 0 -2.1173 2.8480 1.6874 H 0 0 0 0 0 0 -2.7527 1.0130 0.7487 C 0 0 2 0 0 0 -2.4458 -0.0245 0.8834 H 0 0 0 0 0 0 -2.5090 1.3387 -0.7699 C 0 0 1 0 0 0 -3.2635 2.0316 -1.1356 H 0 0 0 0 0 0 -1.1339 1.9653 -1.1056 C 0 0 0 0 0 0 0.0131 1.5011 -0.1790 C 0 0 2 0 0 0 -0.3524 1.8249 1.2496 C 0 0 0 0 0 0 0.6973 2.2769 1.9410 C 0 0 0 0 0 0 1.9429 2.3545 1.1010 C 0 0 0 0 0 0 1.3904 2.2315 -0.3406 C 0 0 2 0 0 0 2.0735 1.6277 -0.9411 H 0 0 0 0 0 0 1.3190 3.5921 -1.0292 C 0 0 0 0 0 0 1.7359 3.8885 -2.2586 C 0 0 0 0 0 0 1.4689 5.3051 -2.4923 C 0 0 0 0 0 0 1.7076 5.9284 -3.5221 O 0 0 0 0 0 0 0.9028 5.8081 -1.3759 O 0 0 0 0 0 0 0.7710 4.8255 -0.3607 C 0 0 0 0 0 0 0.2806 -0.0151 -0.3360 C 0 0 0 0 0 0 -2.6470 0.1619 -1.5473 O 0 0 0 0 0 0 -6.0600 3.0796 3.8711 O 0 0 0 0 0 0 -4.5696 -0.9493 0.3658 H 0 0 0 0 0 0 -6.0767 -0.1266 0.6835 H 0 0 0 0 0 0 -5.1164 0.3409 -0.6888 H 0 0 0 0 0 0 -4.3332 3.2090 1.5990 H 0 0 0 0 0 0 -4.8982 2.7876 0.0134 H 0 0 0 0 0 0 -6.9972 1.9116 0.9024 H 0 0 0 0 0 0 -6.7536 3.5435 1.4229 H 0 0 0 0 0 0 -6.4107 -0.0716 2.8506 H 0 0 0 0 0 0 -5.8121 0.5289 4.3497 H 0 0 0 0 0 0 -3.6390 2.4441 3.6988 H 0 0 0 0 0 0 -3.4466 1.0008 4.6475 H 0 0 0 0 0 0 -1.6009 0.2444 3.1993 H 0 0 0 0 0 0 -1.3016 1.8489 3.8245 H 0 0 0 0 0 0 -1.2671 3.0400 -1.0020 H 0 0 0 0 0 0 -0.8708 1.8091 -2.1524 H 0 0 0 0 0 0 0.6799 2.6119 2.9676 H 0 0 0 0 0 0 2.5920 1.5155 1.3551 H 0 0 0 0 0 0 2.4999 3.2751 1.2763 H 0 0 0 0 0 0 2.1851 3.2313 -2.9872 H 0 0 0 0 0 0 -0.2693 4.7062 -0.0610 H 0 0 0 0 0 0 1.3626 5.1000 0.5124 H 0 0 0 0 0 0 1.0944 -0.3468 0.3096 H 0 0 0 0 0 0 -0.5805 -0.6306 -0.0854 H 0 0 0 0 0 0 0.5570 -0.2597 -1.3617 H 0 0 0 0 0 0 -2.5877 0.3886 -2.4627 H 0 0 0 0 0 0 -6.5642 3.8660 3.7288 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 14 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 7 1 0 0 0 5 33 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 10 11 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 11 46 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 23 1 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 49 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 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 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 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC03978418 > 2_R_14_8_3_1 > 5_S_33_7_4_6 > 8_S_2_7_10_9 > 12_R_20_14_11_13 > 14_S_16_2_12_15 > 16_R_32_14_18_17 > 19_S_20_23_18_31 > 23_S_25_19_22_24 > 60.2618 > 0.000104329 > 1 > 2_R_14_8_3_1 > 5_S_33_7_4_6 > 8_S_2_7_10_9 > 12_R_20_14_11_13 > 14_S_16_2_12_15 > 16_R_32_14_18_17 > 19_S_20_23_18_31 > 23_S_25_19_22_24 > 2_R_14_8_3_1 > 5_S_33_7_4_6 > 8_S_2_7_10_9 > 12_R_20_14_11_13 > 14_S_16_2_12_15 > 16_R_32_14_18_17 > 19_S_20_23_18_31 > 23_S_25_19_22_24 > ZINC03978418-545 $$$$ ZINC03986938 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.9425 -0.3853 -2.5552 C 0 0 0 0 0 0 -2.2278 -0.2357 -1.0388 C 0 0 2 0 0 0 -2.3786 1.2532 -0.6671 C 0 0 0 0 0 0 -1.0250 2.0014 -0.7686 C 0 0 0 0 0 0 0.1229 1.3092 0.0232 C 0 0 2 0 0 0 -0.1513 1.3734 1.0776 H 0 0 0 0 0 0 1.4856 2.0144 -0.0576 C 0 0 0 0 0 0 1.5641 3.4243 -0.1578 C 0 0 0 0 0 0 2.8119 4.0918 -0.2113 C 0 0 0 0 0 0 3.9953 3.3303 -0.1440 C 0 0 0 0 0 0 3.9324 1.9298 -0.0360 C 0 0 0 0 0 0 2.6909 1.2674 0.0179 C 0 0 0 0 0 0 2.6980 -0.2500 0.1444 C 0 0 0 0 0 0 1.3346 -0.8522 0.5001 C 0 0 0 0 0 0 0.2256 -0.1994 -0.3320 C 0 0 1 0 0 0 0.5131 -0.3032 -1.3781 H 0 0 0 0 0 0 -1.1556 -0.8442 -0.1220 C 0 0 2 0 0 0 -1.4399 -0.6270 0.9109 H 0 0 0 0 0 0 -1.3399 -2.3596 -0.2714 C 0 0 0 0 0 0 -2.8681 -2.5244 -0.4047 C 0 0 0 0 0 0 -3.4003 -1.1346 -0.7065 C 0 0 0 0 0 0 -4.6814 -0.7574 -0.5706 C 0 0 0 0 0 0 5.2121 3.9504 -0.2032 O 0 0 0 0 0 0 5.8036 4.5904 1.2377 S 0 0 0 0 0 0 5.7365 3.5329 2.2544 O 0 0 0 0 0 0 7.0845 5.2364 0.9272 O 0 0 0 0 0 0 4.7787 5.8123 1.7902 N 0 0 0 0 0 0 2.9490 5.4612 -0.3071 O 0 0 0 0 0 0 1.7989 6.2272 -0.6402 C 0 0 0 0 0 0 -1.8071 -1.4255 -2.8504 H 0 0 0 0 0 0 -2.7785 -0.0008 -3.1401 H 0 0 0 0 0 0 -1.0562 0.1547 -2.8824 H 0 0 0 0 0 0 -3.1189 1.7358 -1.3061 H 0 0 0 0 0 0 -2.7553 1.3396 0.3533 H 0 0 0 0 0 0 -1.1950 3.0104 -0.3978 H 0 0 0 0 0 0 -0.7328 2.1096 -1.8129 H 0 0 0 0 0 0 0.6550 3.9992 -0.1810 H 0 0 0 0 0 0 4.8505 1.3619 0.0140 H 0 0 0 0 0 0 3.4385 -0.5523 0.8863 H 0 0 0 0 0 0 3.0331 -0.6563 -0.8108 H 0 0 0 0 0 0 1.1303 -0.6958 1.5601 H 0 0 0 0 0 0 1.3640 -1.9309 0.3456 H 0 0 0 0 0 0 -0.8350 -2.7211 -1.1678 H 0 0 0 0 0 0 -0.9399 -2.9129 0.5788 H 0 0 0 0 0 0 -3.3098 -2.8931 0.5218 H 0 0 0 0 0 0 -3.1237 -3.2191 -1.2055 H 0 0 0 0 0 0 -4.9923 0.2602 -0.7532 H 0 0 0 0 0 0 -5.4412 -1.4669 -0.2782 H 0 0 0 0 0 0 4.3413 5.4559 2.6342 H 0 0 0 0 0 0 4.0777 5.9431 1.0596 H 0 0 0 0 0 0 1.3260 5.8648 -1.5543 H 0 0 0 0 0 0 1.0694 6.2229 0.1706 H 0 0 0 0 0 0 2.0933 7.2627 -0.8110 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 17 1 0 0 0 2 21 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 6 1 0 0 0 5 15 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 37 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 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 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 17 1 0 0 0 17 18 1 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 20 46 1 0 0 0 21 22 2 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 49 1 0 0 0 27 50 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 M END > ZINC03986938 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > -25.2923 > 0.000135465 > 1 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > ZINC03986938-546 $$$$ ZINC03986946 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.0517 -0.7515 0.3265 C 0 0 0 0 0 0 2.3348 0.1395 1.3762 C 0 0 1 0 0 0 2.9693 -0.1186 2.7666 C 0 0 0 0 0 0 4.4218 0.3782 2.8698 C 0 0 0 0 0 0 4.5280 1.8623 2.4979 C 0 0 0 0 0 0 3.8947 2.1619 1.1288 C 0 0 0 0 0 0 2.4282 1.6673 1.0569 C 0 0 1 0 0 0 1.9044 2.1960 1.8557 H 0 0 0 0 0 0 1.6733 2.0203 -0.2591 C 0 0 2 0 0 0 2.1081 1.4366 -1.0700 H 0 0 0 0 0 0 1.7940 3.4905 -0.6956 C 0 0 0 0 0 0 1.1693 3.7013 -2.0771 C 0 0 0 0 0 0 -0.2140 3.0922 -2.2137 C 0 0 0 0 0 0 -1.0287 3.5253 -3.2776 C 0 0 0 0 0 0 -2.3307 3.0187 -3.4357 C 0 0 0 0 0 0 -2.8352 2.0628 -2.5321 C 0 0 0 0 0 0 -2.0118 1.6280 -1.4651 C 0 0 0 0 0 0 -0.6924 2.1154 -1.3043 C 0 0 0 0 0 0 0.1741 1.6360 -0.1281 C 0 0 1 0 0 0 -0.2249 2.1727 0.7343 H 0 0 0 0 0 0 0.0496 0.1261 0.1766 C 0 0 0 0 0 0 0.8435 -0.2638 1.4366 C 0 0 0 0 0 0 -4.1259 1.6210 -2.7377 O 0 0 0 0 0 0 -4.5644 0.4777 -2.0161 C 0 0 0 0 0 0 -3.1019 3.4472 -4.4800 O 0 0 0 0 0 0 -4.2099 4.6708 -4.1475 S 0 0 0 0 0 0 -3.4850 5.7559 -3.4739 O 0 0 0 0 0 0 -4.9454 4.9339 -5.3900 O 0 0 0 0 0 0 -5.3504 4.1281 -3.0279 N 0 0 0 0 0 0 2.6144 -0.6770 -0.6669 H 0 0 0 0 0 0 4.1065 -0.5074 0.2161 H 0 0 0 0 0 0 3.0006 -1.8031 0.6099 H 0 0 0 0 0 0 2.3808 0.3820 3.5370 H 0 0 0 0 0 0 2.9306 -1.1816 3.0091 H 0 0 0 0 0 0 5.0744 -0.2136 2.2283 H 0 0 0 0 0 0 4.7896 0.2278 3.8854 H 0 0 0 0 0 0 5.5735 2.1728 2.5011 H 0 0 0 0 0 0 4.0304 2.4605 3.2626 H 0 0 0 0 0 0 4.4900 1.7220 0.3290 H 0 0 0 0 0 0 3.9464 3.2399 0.9872 H 0 0 0 0 0 0 1.3021 4.1310 0.0376 H 0 0 0 0 0 0 2.8307 3.8160 -0.7544 H 0 0 0 0 0 0 1.1230 4.7684 -2.2991 H 0 0 0 0 0 0 1.8070 3.2525 -2.8399 H 0 0 0 0 0 0 -0.6602 4.2635 -3.9755 H 0 0 0 0 0 0 -2.3991 0.9241 -0.7492 H 0 0 0 0 0 0 -0.9843 -0.1588 0.3580 H 0 0 0 0 0 0 0.3739 -0.4566 -0.6854 H 0 0 0 0 0 0 0.3722 0.2146 2.2965 H 0 0 0 0 0 0 0.7502 -1.3370 1.6090 H 0 0 0 0 0 0 -3.8857 -0.3662 -2.1495 H 0 0 0 0 0 0 -4.6675 0.6941 -0.9520 H 0 0 0 0 0 0 -5.5438 0.1730 -2.3851 H 0 0 0 0 0 0 -5.1785 4.6477 -2.1729 H 0 0 0 0 0 0 -5.1525 3.1371 -2.8827 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 22 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 6 1 0 0 0 5 37 1 0 0 0 5 38 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 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 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 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 25 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 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 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 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 M END > ZINC03986946 > 2_S_7_22_3_1 > 7_S_2_9_6_8 > 9_S_19_7_11_10 > 19_S_18_9_21_20 > -30.1181 > 8.21435e-05 > 1 > 2_S_7_22_3_1 > 7_S_2_9_6_8 > 9_S_19_7_11_10 > 19_S_18_9_21_20 > 2_S_7_22_3_1 > 7_S_2_9_6_8 > 9_S_19_7_11_10 > 19_S_18_9_21_20 > ZINC03986946-547 $$$$ ZINC04001800 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.1691 -3.5164 -6.1620 C 0 0 0 0 0 0 3.7887 -2.3222 -5.2805 C 0 0 0 0 0 0 4.1141 -2.5624 -3.7988 C 0 0 0 0 0 0 3.7352 -1.3723 -2.9102 C 0 0 0 0 0 0 4.1499 -1.7264 -1.1657 S 0 0 0 0 0 0 5.6101 -1.7671 -1.0241 O 0 0 0 0 0 0 3.3077 -2.8246 -0.6750 O 0 0 0 0 0 0 3.6528 -0.2985 -0.3352 N 0 0 0 0 0 0 2.4423 0.2829 -0.2296 C 0 0 0 0 0 0 1.2530 -0.4023 -0.5745 C 0 0 0 0 0 0 -0.0003 0.2297 -0.4572 C 0 0 0 0 0 0 -0.0610 1.5534 0.0135 C 0 0 0 0 0 0 1.1209 2.2668 0.3744 C 0 0 0 0 0 0 2.3649 1.6122 0.2470 C 0 0 0 0 0 0 0.8289 3.5469 0.8080 N 0 0 0 0 0 0 -0.4967 3.5653 0.7024 C 0 0 0 0 0 0 -1.1012 2.4481 0.2465 N 0 0 0 0 0 0 -2.5262 2.2317 0.0480 C 0 0 0 0 0 0 -3.1046 3.2056 -0.9984 C 0 0 0 0 0 0 -4.6086 2.9667 -1.2089 C 0 0 0 0 0 0 -5.3793 3.0586 0.1182 C 0 0 0 0 0 0 -4.8045 2.0889 1.1637 C 0 0 0 0 0 0 -3.3008 2.3261 1.3778 C 0 0 0 0 0 0 3.9288 -3.3214 -7.2075 H 0 0 0 0 0 0 5.2373 -3.7278 -6.1015 H 0 0 0 0 0 0 3.6325 -4.4168 -5.8610 H 0 0 0 0 0 0 2.7235 -2.1176 -5.3963 H 0 0 0 0 0 0 4.3149 -1.4347 -5.6347 H 0 0 0 0 0 0 5.1792 -2.7703 -3.6825 H 0 0 0 0 0 0 3.5919 -3.4530 -3.4449 H 0 0 0 0 0 0 2.6693 -1.1639 -2.9626 H 0 0 0 0 0 0 4.2777 -0.4733 -3.1956 H 0 0 0 0 0 0 4.4166 0.1422 0.1525 H 0 0 0 0 0 0 1.2823 -1.4290 -0.9132 H 0 0 0 0 0 0 -0.9020 -0.3032 -0.7145 H 0 0 0 0 0 0 3.2490 2.1645 0.5220 H 0 0 0 0 0 0 -1.0640 4.4452 0.9724 H 0 0 0 0 0 0 -2.6525 1.2191 -0.3373 H 0 0 0 0 0 0 -2.9484 4.2381 -0.6834 H 0 0 0 0 0 0 -2.5792 3.0900 -1.9475 H 0 0 0 0 0 0 -4.7642 1.9834 -1.6551 H 0 0 0 0 0 0 -5.0045 3.6926 -1.9201 H 0 0 0 0 0 0 -6.4353 2.8418 -0.0491 H 0 0 0 0 0 0 -5.3328 4.0796 0.4999 H 0 0 0 0 0 0 -4.9704 1.0605 0.8395 H 0 0 0 0 0 0 -5.3370 2.2022 2.1088 H 0 0 0 0 0 0 -2.9127 1.5954 2.0891 H 0 0 0 0 0 0 -3.1554 3.3065 1.8332 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 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 9 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 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 23 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 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 47 1 0 0 0 23 48 1 0 0 0 M END > ZINC04001800 > -19.2597 > 7.1904e-05 > 1 > ZINC04001800-548 $$$$ ZINC04001800 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.7776 -4.4043 -5.9026 C 0 0 0 0 0 0 4.4601 -2.9643 -5.4862 C 0 0 0 0 0 0 4.2721 -2.8239 -3.9682 C 0 0 0 0 0 0 3.9533 -1.3853 -3.5412 C 0 0 0 0 0 0 3.7501 -1.2996 -1.7274 S 0 0 0 0 0 0 5.0527 -1.4784 -1.0794 O 0 0 0 0 0 0 2.5786 -2.0872 -1.3256 O 0 0 0 0 0 0 3.3503 0.3514 -1.4383 N 0 0 0 0 0 0 2.2011 0.8476 -0.9432 C 0 0 0 0 0 0 0.9555 0.3834 -1.4266 C 0 0 0 0 0 0 -0.2690 0.8761 -0.9309 C 0 0 0 0 0 0 -0.2007 1.8477 0.0621 C 0 0 0 0 0 0 1.0363 2.3311 0.5403 C 0 0 0 0 0 0 2.2527 1.8546 0.0516 C 0 0 0 0 0 0 -0.6091 3.4230 1.6398 C 0 0 0 0 0 0 -1.1846 2.5373 0.7786 N 0 0 0 0 0 0 -2.6065 2.2750 0.4905 C 0 0 0 0 0 0 -3.0889 3.1122 -0.7103 C 0 0 0 0 0 0 -4.5635 2.8225 -1.0337 C 0 0 0 0 0 0 -5.4616 3.0476 0.1932 C 0 0 0 0 0 0 -4.9766 2.2236 1.3968 C 0 0 0 0 0 0 -3.5049 2.5255 1.7197 C 0 0 0 0 0 0 4.9074 -4.4782 -6.9829 H 0 0 0 0 0 0 5.6972 -4.7587 -5.4355 H 0 0 0 0 0 0 3.9748 -5.0861 -5.6195 H 0 0 0 0 0 0 3.5588 -2.6350 -6.0049 H 0 0 0 0 0 0 5.2672 -2.3116 -5.8221 H 0 0 0 0 0 0 5.1745 -3.1597 -3.4536 H 0 0 0 0 0 0 3.4710 -3.4858 -3.6341 H 0 0 0 0 0 0 3.0326 -1.0409 -4.0064 H 0 0 0 0 0 0 4.7622 -0.7128 -3.8223 H 0 0 0 0 0 0 4.1954 0.8309 -1.1680 H 0 0 0 0 0 0 0.9268 -0.3856 -2.1883 H 0 0 0 0 0 0 -1.2082 0.4965 -1.3069 H 0 0 0 0 0 0 3.1952 2.2192 0.4312 H 0 0 0 0 0 0 -1.1376 4.0985 2.3054 H 0 0 0 0 0 0 -2.7032 1.2159 0.2454 H 0 0 0 0 0 0 -2.9705 4.1757 -0.4973 H 0 0 0 0 0 0 -2.4814 2.9069 -1.5924 H 0 0 0 0 0 0 -4.6700 1.7930 -1.3786 H 0 0 0 0 0 0 -4.8968 3.4563 -1.8568 H 0 0 0 0 0 0 -6.4926 2.7832 -0.0471 H 0 0 0 0 0 0 -5.4720 4.1074 0.4524 H 0 0 0 0 0 0 -5.0983 1.1600 1.1858 H 0 0 0 0 0 0 -5.6013 2.4351 2.2659 H 0 0 0 0 0 0 -3.1850 1.9036 2.5572 H 0 0 0 0 0 0 -3.4312 3.5624 2.0484 H 0 0 0 0 0 0 0.7430 3.2967 1.5107 N 0 3 0 0 0 0 1.4040 3.8383 2.0543 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 3 1 0 0 0 2 26 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 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 48 2 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 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 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 46 1 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04001800 > -0.068797 > 8.24881e-05 > 1 > ZINC04001800-549 $$$$ ZINC04005227 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.8528 4.2808 -0.3811 C 0 0 0 0 0 0 3.5841 3.4598 -0.3049 C 0 0 0 0 0 0 3.7705 1.9521 -0.4539 C 0 0 1 0 0 0 2.5855 1.1287 0.1095 C 0 0 2 0 0 0 2.4562 0.2674 -0.5489 H 0 0 0 0 0 0 1.2805 1.9163 0.0698 C 0 0 0 0 0 0 1.2668 3.2677 -0.0452 C 0 0 0 0 0 0 2.4512 4.0130 -0.1177 N 0 0 0 0 0 0 -0.0224 4.0796 -0.0600 C 0 0 0 0 0 0 -1.2067 3.3574 0.6246 C 0 0 0 0 0 0 -1.3098 1.9189 0.0650 C 0 0 0 0 0 0 0.0123 1.1463 0.1190 C 0 0 0 0 0 0 -0.0272 -0.0832 0.1643 O 0 0 0 0 0 0 -1.0155 3.3457 2.1591 C 0 0 0 0 0 0 -2.5121 4.1115 0.3091 C 0 0 0 0 0 0 2.9051 0.5884 1.5011 C 0 0 0 0 0 0 3.0809 1.4736 2.5874 C 0 0 0 0 0 0 3.3789 0.9715 3.8670 C 0 0 0 0 0 0 3.4940 -0.4154 4.0642 C 0 0 0 0 0 0 3.3102 -1.3174 2.9990 C 0 0 0 0 0 0 3.0176 -0.8040 1.7112 C 0 0 0 0 0 0 3.4334 -2.6586 3.2985 O 0 0 0 0 0 0 3.1429 -3.5972 2.2728 C 0 0 0 0 0 0 3.7809 -0.9146 5.2966 O 0 0 0 0 0 0 4.0044 1.6412 -1.8729 C 0 0 0 0 0 0 4.1900 1.3929 -2.9878 N 0 0 0 0 0 0 5.3217 4.1655 -1.3586 H 0 0 0 0 0 0 4.6377 5.3392 -0.2285 H 0 0 0 0 0 0 5.5577 3.9613 0.3864 H 0 0 0 0 0 0 4.6907 1.6550 0.0495 H 0 0 0 0 0 0 0.1510 5.0509 0.4070 H 0 0 0 0 0 0 -0.2603 4.2846 -1.1051 H 0 0 0 0 0 0 -1.6262 1.9449 -0.9778 H 0 0 0 0 0 0 -2.0687 1.3533 0.6062 H 0 0 0 0 0 0 -0.9762 4.3592 2.5606 H 0 0 0 0 0 0 -1.8390 2.8323 2.6573 H 0 0 0 0 0 0 -0.0946 2.8477 2.4641 H 0 0 0 0 0 0 -2.7038 4.1520 -0.7640 H 0 0 0 0 0 0 -3.3731 3.6303 0.7751 H 0 0 0 0 0 0 -2.4763 5.1397 0.6718 H 0 0 0 0 0 0 2.9833 2.5414 2.4523 H 0 0 0 0 0 0 3.5145 1.6463 4.6995 H 0 0 0 0 0 0 2.8642 -1.4673 0.8738 H 0 0 0 0 0 0 3.2326 -4.6073 2.6724 H 0 0 0 0 0 0 2.1240 -3.4797 1.9005 H 0 0 0 0 0 0 3.8439 -3.5088 1.4418 H 0 0 0 0 0 0 3.7989 -1.8604 5.2339 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 3 0 0 0 M END > ZINC04005227 > 4_S_6_16_3_5 > 18.4042 > 8.80796e-05 > 1 > 3_R_25_2_4_30 > 4_S_6_16_3_5 > 3_R_25_2_4_30 > 4_S_6_16_3_5 > ZINC04005227-550 $$$$ ZINC04005227 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.5274 4.4539 -1.1145 C 0 0 0 0 0 0 3.4517 3.5113 -0.6085 C 0 0 0 0 0 0 3.7388 2.2999 -0.0794 C 0 0 0 0 0 0 2.6411 1.3590 0.4066 C 0 0 2 0 0 0 2.5087 0.6621 -0.4229 H 0 0 0 0 0 0 1.2963 2.1045 0.6523 C 0 0 1 0 0 0 1.1445 3.3711 -0.2036 C 0 0 0 0 0 0 2.1353 3.9702 -0.7366 N 0 0 0 0 0 0 -0.2666 3.9261 -0.3985 C 0 0 0 0 0 0 -1.3257 3.4084 0.6129 C 0 0 0 0 0 0 -1.3293 1.8578 0.6543 C 0 0 0 0 0 0 0.0517 1.2041 0.5323 C 0 0 0 0 0 0 0.1370 -0.0079 0.3362 O 0 0 0 0 0 0 -1.0955 4.0082 2.0214 C 0 0 0 0 0 0 -2.7178 3.8789 0.1441 C 0 0 0 0 0 0 3.0624 0.5596 1.6388 C 0 0 0 0 0 0 3.5373 1.2216 2.7930 C 0 0 0 0 0 0 3.9104 0.4807 3.9290 C 0 0 0 0 0 0 3.8027 -0.9207 3.9163 C 0 0 0 0 0 0 3.3259 -1.6014 2.7800 C 0 0 0 0 0 0 2.9580 -0.8489 1.6374 C 0 0 0 0 0 0 3.2485 -2.9760 2.8714 O 0 0 0 0 0 0 2.7233 -3.6862 1.7592 C 0 0 0 0 0 0 4.1532 -1.6491 5.0104 O 0 0 0 0 0 0 5.0935 1.8520 0.0262 C 0 0 0 0 0 0 6.1960 1.5023 0.0822 N 0 0 0 0 0 0 5.0944 3.9912 -1.9231 H 0 0 0 0 0 0 4.0957 5.3802 -1.4963 H 0 0 0 0 0 0 5.2202 4.7132 -0.3131 H 0 0 0 0 0 0 1.3253 2.4486 1.6834 H 0 0 0 0 0 0 -0.2214 5.0160 -0.3647 H 0 0 0 0 0 0 -0.5736 3.6754 -1.4151 H 0 0 0 0 0 0 -1.9184 1.4717 -0.1781 H 0 0 0 0 0 0 -1.8145 1.4955 1.5609 H 0 0 0 0 0 0 -1.1290 5.0984 1.9952 H 0 0 0 0 0 0 -1.8688 3.6832 2.7191 H 0 0 0 0 0 0 -0.1399 3.7344 2.4631 H 0 0 0 0 0 0 -2.9583 3.5016 -0.8509 H 0 0 0 0 0 0 -3.5043 3.5364 0.8183 H 0 0 0 0 0 0 -2.7790 4.9674 0.0994 H 0 0 0 0 0 0 3.6215 2.2986 2.8176 H 0 0 0 0 0 0 4.2786 0.9833 4.8115 H 0 0 0 0 0 0 2.5785 -1.3359 0.7520 H 0 0 0 0 0 0 2.7041 -4.7516 1.9880 H 0 0 0 0 0 0 1.7006 -3.3786 1.5359 H 0 0 0 0 0 0 3.3432 -3.5512 0.8718 H 0 0 0 0 0 0 4.0267 -2.5656 4.8040 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 3 0 0 0 M END > ZINC04005227 > 4_R_3_16_6_5 > 6_S_12_7_4_30 > 34.309 > 0.00013206 > 1 > 4_R_3_16_6_5 > 6_S_12_7_4_30 > 4_R_3_16_6_5 > 6_S_12_7_4_30 > ZINC04005227-551 $$$$ ZINC04005227 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.4249 4.0481 -1.6552 C 0 0 0 0 0 0 3.5321 3.4577 -0.8422 C 0 0 0 0 0 0 3.9088 2.3177 0.1033 C 0 0 1 0 0 0 2.7106 1.4279 0.4929 C 0 0 2 0 0 0 2.5616 0.7395 -0.3418 H 0 0 0 0 0 0 1.3951 2.2285 0.6880 C 0 0 2 0 0 0 1.2606 3.4130 -0.2778 C 0 0 0 0 0 0 2.2235 3.9239 -0.9318 N 0 0 0 0 0 0 -0.1372 4.0121 -0.4556 C 0 0 0 0 0 0 -1.1907 3.5876 0.6048 C 0 0 0 0 0 0 -1.2320 2.0438 0.7476 C 0 0 0 0 0 0 0.1291 1.3516 0.6235 C 0 0 0 0 0 0 0.1814 0.1319 0.4691 O 0 0 0 0 0 0 -0.9234 4.2739 1.9666 C 0 0 0 0 0 0 -2.5792 4.0618 0.1285 C 0 0 0 0 0 0 3.0497 0.6214 1.7471 C 0 0 0 0 0 0 3.3300 1.2702 2.9708 C 0 0 0 0 0 0 3.6370 0.5150 4.1171 C 0 0 0 0 0 0 3.6636 -0.8883 4.0438 C 0 0 0 0 0 0 3.3877 -1.5568 2.8363 C 0 0 0 0 0 0 3.0812 -0.7893 1.6855 C 0 0 0 0 0 0 3.4364 -2.9353 2.8698 O 0 0 0 0 0 0 3.1574 -3.6382 1.6675 C 0 0 0 0 0 0 3.9562 -1.6305 5.1454 O 0 0 0 0 0 0 5.0276 1.4978 -0.4014 C 0 0 0 0 0 0 5.9046 0.8546 -0.7981 N 0 0 0 0 0 0 1.4321 2.6554 1.6862 H 0 0 0 0 0 0 4.1297 4.8440 -2.3246 H 0 0 0 0 0 0 5.4652 3.7549 -1.6736 H 0 0 0 0 0 0 4.2940 2.8137 0.9934 H 0 0 0 0 0 0 -0.0513 5.0999 -0.4787 H 0 0 0 0 0 0 -0.4829 3.7246 -1.4500 H 0 0 0 0 0 0 -1.8569 1.6201 -0.0392 H 0 0 0 0 0 0 -1.6951 1.7526 1.6907 H 0 0 0 0 0 0 -0.9378 5.3605 1.8688 H 0 0 0 0 0 0 -1.6905 4.0111 2.6967 H 0 0 0 0 0 0 0.0341 4.0126 2.4107 H 0 0 0 0 0 0 -2.8472 3.6252 -0.8348 H 0 0 0 0 0 0 -3.3616 3.7853 0.8368 H 0 0 0 0 0 0 -2.6145 5.1460 0.0116 H 0 0 0 0 0 0 3.3129 2.3475 3.0457 H 0 0 0 0 0 0 3.8526 1.0075 5.0541 H 0 0 0 0 0 0 2.8567 -1.2685 0.7447 H 0 0 0 0 0 0 3.2326 -4.7100 1.8504 H 0 0 0 0 0 0 2.1461 -3.4348 1.3122 H 0 0 0 0 0 0 3.8734 -3.3870 0.8836 H 0 0 0 0 0 0 3.9339 -2.5446 4.8949 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 27 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 3 0 0 0 M END > ZINC04005227 > 4_R_16_6_3_5 > 6_R_12_7_4_27 > 31.2045 > 3.8858e-05 > 1 > 3_R_25_2_4_30 > 4_R_16_6_3_5 > 6_R_12_7_4_27 > 3_R_25_2_4_30 > 4_R_16_6_3_5 > 6_R_12_7_4_27 > ZINC04005227-552 $$$$ ZINC04005227 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.3629 4.1226 -1.4721 C 0 0 0 0 0 0 3.4598 3.4898 -0.7035 C 0 0 0 0 0 0 3.8336 2.3308 0.2196 C 0 0 1 0 0 0 2.6443 1.4048 0.5474 C 0 0 2 0 0 0 2.5349 0.7383 -0.3108 H 0 0 0 0 0 0 1.3064 2.1715 0.7260 C 0 0 1 0 0 0 1.1743 3.3808 -0.2089 C 0 0 0 0 0 0 2.1445 3.9309 -0.8188 N 0 0 0 0 0 0 -0.2305 3.9553 -0.4111 C 0 0 0 0 0 0 -1.3050 3.4777 0.6047 C 0 0 0 0 0 0 -1.3167 1.9299 0.7018 C 0 0 0 0 0 0 0.0623 1.2704 0.5985 C 0 0 0 0 0 0 0.1458 0.0571 0.4107 O 0 0 0 0 0 0 -1.0929 4.1291 1.9931 C 0 0 0 0 0 0 -2.6890 3.9363 0.1009 C 0 0 0 0 0 0 2.9641 0.5692 1.7875 C 0 0 0 0 0 0 3.1942 1.1874 3.0371 C 0 0 0 0 0 0 3.4840 0.4054 4.1699 C 0 0 0 0 0 0 3.5434 -0.9942 4.0572 C 0 0 0 0 0 0 3.3178 -1.6325 2.8231 C 0 0 0 0 0 0 3.0283 -0.8382 1.6862 C 0 0 0 0 0 0 3.3957 -3.0101 2.8184 O 0 0 0 0 0 0 3.1675 -3.6830 1.5886 C 0 0 0 0 0 0 3.8199 -1.7621 5.1452 O 0 0 0 0 0 0 4.9844 1.5498 -0.2748 C 0 0 0 0 0 0 5.8865 0.9372 -0.6635 N 0 0 0 0 0 0 1.3048 2.5695 1.7368 H 0 0 0 0 0 0 4.0700 4.9315 -2.1269 H 0 0 0 0 0 0 5.4095 3.8521 -1.4678 H 0 0 0 0 0 0 4.1816 2.8084 1.1347 H 0 0 0 0 0 0 -0.1679 5.0449 -0.4003 H 0 0 0 0 0 0 -0.5405 3.6899 -1.4232 H 0 0 0 0 0 0 -1.9088 1.5163 -0.1153 H 0 0 0 0 0 0 -1.8006 1.6013 1.6218 H 0 0 0 0 0 0 -1.1281 5.2176 1.9261 H 0 0 0 0 0 0 -1.8750 3.8289 2.6920 H 0 0 0 0 0 0 -0.1432 3.8751 2.4579 H 0 0 0 0 0 0 -2.9191 3.5227 -0.8821 H 0 0 0 0 0 0 -3.4856 3.6227 0.7773 H 0 0 0 0 0 0 -2.7446 5.0225 0.0143 H 0 0 0 0 0 0 3.1513 2.2615 3.1425 H 0 0 0 0 0 0 3.6612 0.8746 5.1267 H 0 0 0 0 0 0 2.8420 -1.2942 0.7258 H 0 0 0 0 0 0 3.2608 -4.7579 1.7428 H 0 0 0 0 0 0 2.1628 -3.4907 1.2092 H 0 0 0 0 0 0 3.9004 -3.3939 0.8340 H 0 0 0 0 0 0 3.8250 -2.6687 4.8679 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 3 0 0 0 M END > ZINC04005227 > 4_R_16_6_3_5 > 31.2045 > 6.43643e-05 > 1 > 3_R_25_2_4_30 > 4_R_16_6_3_5 > 6_S_12_7_4_27 > 3_R_25_2_4_30 > 4_R_16_6_3_5 > 6_S_12_7_4_27 > ZINC04005227-553 $$$$ ZINC04005283 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.1946 5.0144 1.6170 C 0 0 0 0 0 0 2.9291 3.6911 0.9336 C 0 0 0 0 0 0 4.1674 2.9513 0.4348 C 0 0 2 0 0 0 3.8533 1.9333 -0.6890 C 0 0 1 0 0 0 4.5456 1.0986 -0.5614 H 0 0 0 0 0 0 2.4414 1.3723 -0.5515 C 0 0 0 0 0 0 1.4848 2.0227 0.1575 C 0 0 0 0 0 0 1.7421 3.2498 0.7847 N 0 0 0 0 0 0 0.0752 1.4735 0.3416 C 0 0 0 0 0 0 -0.0080 -0.0658 0.2110 C 0 0 0 0 0 0 0.7409 -0.5058 -1.0690 C 0 0 0 0 0 0 2.1679 0.0437 -1.1520 C 0 0 0 0 0 0 3.0281 -0.6295 -1.7183 O 0 0 0 0 0 0 0.5885 -0.7427 1.4666 C 0 0 0 0 0 0 -1.4851 -0.4867 0.0950 C 0 0 0 0 0 0 4.1251 2.5384 -2.0643 C 0 0 0 0 0 0 3.2773 3.5406 -2.5836 C 0 0 0 0 0 0 3.5345 4.1124 -3.8515 C 0 0 0 0 0 0 4.6491 3.6657 -4.5874 C 0 0 0 0 0 0 5.5055 2.6576 -4.0937 C 0 0 0 0 0 0 5.2321 2.0994 -2.8210 C 0 0 0 0 0 0 6.5691 2.2785 -4.8865 O 0 0 0 0 0 0 7.3588 1.1741 -4.4738 C 0 0 0 0 0 0 4.8746 4.2384 -5.8033 O 0 0 0 0 0 0 2.7620 5.0975 -4.4336 O 0 0 0 0 0 0 1.6018 5.5344 -3.7403 C 0 0 0 0 0 0 4.8174 2.2935 1.5793 C 0 0 0 0 0 0 5.3316 1.7760 2.4774 N 0 0 0 0 0 0 3.6816 5.7048 0.9284 H 0 0 0 0 0 0 2.2624 5.4682 1.9558 H 0 0 0 0 0 0 3.8390 4.8712 2.4847 H 0 0 0 0 0 0 4.8995 3.6754 0.0767 H 0 0 0 0 0 0 -0.5521 1.9478 -0.4148 H 0 0 0 0 0 0 -0.3210 1.7945 1.3067 H 0 0 0 0 0 0 0.7785 -1.5936 -1.1341 H 0 0 0 0 0 0 0.2076 -0.1593 -1.9544 H 0 0 0 0 0 0 0.0353 -0.4670 2.3655 H 0 0 0 0 0 0 0.5526 -1.8300 1.3859 H 0 0 0 0 0 0 1.6292 -0.4663 1.6383 H 0 0 0 0 0 0 -1.9630 -0.0414 -0.7785 H 0 0 0 0 0 0 -1.5850 -1.5692 0.0033 H 0 0 0 0 0 0 -2.0576 -0.1789 0.9711 H 0 0 0 0 0 0 2.4308 3.8604 -1.9960 H 0 0 0 0 0 0 5.8638 1.3260 -2.4119 H 0 0 0 0 0 0 7.8881 1.3883 -3.5446 H 0 0 0 0 0 0 6.7542 0.2747 -4.3486 H 0 0 0 0 0 0 8.1074 0.9636 -5.2375 H 0 0 0 0 0 0 4.1916 4.8723 -5.9655 H 0 0 0 0 0 0 1.8571 5.9873 -2.7813 H 0 0 0 0 0 0 1.0902 6.2909 -4.3352 H 0 0 0 0 0 0 0.9011 4.7142 -3.5777 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 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 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 14 1 0 0 0 10 15 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 14 37 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 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 25 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 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 3 0 0 0 M END > ZINC04005283 > 4_R_6_16_3_5 > 26.1623 > 0.000134522 > 1 > 3_S_27_2_4_32 > 4_R_6_16_3_5 > 3_S_27_2_4_32 > 4_R_6_16_3_5 > ZINC04005283-554 $$$$ ZINC04005283 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.0315 4.9092 2.2459 C 0 0 0 0 0 0 3.0197 3.7543 1.2636 C 0 0 0 0 0 0 4.1422 3.3058 0.6506 C 0 0 0 0 0 0 4.0926 2.1273 -0.3115 C 0 0 1 0 0 0 5.0042 1.5535 -0.1357 H 0 0 0 0 0 0 2.8906 1.2138 0.0623 C 0 0 1 0 0 0 1.6473 2.0471 0.4232 C 0 0 0 0 0 0 1.7636 3.1853 0.9931 N 0 0 0 0 0 0 0.2612 1.5072 0.0850 C 0 0 0 0 0 0 0.1860 -0.0101 -0.2079 C 0 0 0 0 0 0 1.2428 -0.3788 -1.2705 C 0 0 0 0 0 0 2.6674 0.0177 -0.8831 C 0 0 0 0 0 0 3.6221 -0.6419 -1.2928 O 0 0 0 0 0 0 0.3629 -0.8397 1.0871 C 0 0 0 0 0 0 -1.2080 -0.3343 -0.7813 C 0 0 0 0 0 0 4.1025 2.5621 -1.7810 C 0 0 0 0 0 0 3.2531 3.5945 -2.2387 C 0 0 0 0 0 0 3.2480 3.9816 -3.6003 C 0 0 0 0 0 0 4.1103 3.3123 -4.4948 C 0 0 0 0 0 0 4.9656 2.2808 -4.0618 C 0 0 0 0 0 0 4.9590 1.9134 -2.6956 C 0 0 0 0 0 0 5.7590 1.6907 -5.0252 O 0 0 0 0 0 0 6.5761 0.5961 -4.6355 C 0 0 0 0 0 0 4.1375 3.6431 -5.8164 O 0 0 0 0 0 0 2.4400 4.9760 -4.1126 O 0 0 0 0 0 0 1.6039 5.6965 -3.2204 C 0 0 0 0 0 0 5.4286 3.8531 0.9419 C 0 0 0 0 0 0 6.4830 4.2622 1.1880 N 0 0 0 0 0 0 3.4167 5.8125 1.7714 H 0 0 0 0 0 0 2.0276 5.1261 2.6137 H 0 0 0 0 0 0 3.6608 4.6769 3.1058 H 0 0 0 0 0 0 3.1721 0.7396 1.0023 H 0 0 0 0 0 0 -0.0929 2.0654 -0.7832 H 0 0 0 0 0 0 -0.4215 1.7630 0.8971 H 0 0 0 0 0 0 1.2242 -1.4511 -1.4677 H 0 0 0 0 0 0 1.0142 0.1133 -2.2165 H 0 0 0 0 0 0 -0.4187 -0.6100 1.8129 H 0 0 0 0 0 0 0.3054 -1.9096 0.8814 H 0 0 0 0 0 0 1.3165 -0.6603 1.5829 H 0 0 0 0 0 0 -1.4012 0.2122 -1.7057 H 0 0 0 0 0 0 -1.3103 -1.3967 -1.0072 H 0 0 0 0 0 0 -2.0009 -0.0732 -0.0789 H 0 0 0 0 0 0 2.6000 4.0822 -1.5327 H 0 0 0 0 0 0 5.5943 1.1195 -2.3328 H 0 0 0 0 0 0 7.3198 0.8974 -3.8965 H 0 0 0 0 0 0 5.9797 -0.2248 -4.2343 H 0 0 0 0 0 0 7.1121 0.2184 -5.5061 H 0 0 0 0 0 0 4.7798 3.0944 -6.2428 H 0 0 0 0 0 0 2.1859 6.2060 -2.4512 H 0 0 0 0 0 0 1.0573 6.4574 -3.7773 H 0 0 0 0 0 0 0.8694 5.0436 -2.7471 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 32 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 25 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 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 3 0 0 0 M END > ZINC04005283 > 4_S_3_16_6_5 > 6_S_12_7_4_32 > 43.4045 > 4.42248e-05 > 1 > 4_S_3_16_6_5 > 6_S_12_7_4_32 > 4_S_3_16_6_5 > 6_S_12_7_4_32 > ZINC04005283-555 $$$$ ZINC04005283 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.8070 5.2706 1.6279 C 0 0 0 0 0 0 2.9073 4.0656 1.0446 C 0 0 0 0 0 0 4.2651 3.4955 0.6227 C 0 0 2 0 0 0 4.1393 2.2787 -0.3197 C 0 0 1 0 0 0 5.0487 1.6918 -0.1758 H 0 0 0 0 0 0 2.9574 1.3794 0.1184 C 0 0 1 0 0 0 1.6811 2.2087 0.3230 C 0 0 0 0 0 0 1.7086 3.4068 0.7571 N 0 0 0 0 0 0 0.3322 1.5763 -0.0065 C 0 0 0 0 0 0 0.3151 0.0310 -0.0608 C 0 0 0 0 0 0 1.4139 -0.4531 -1.0288 C 0 0 0 0 0 0 2.8086 0.0845 -0.7061 C 0 0 0 0 0 0 3.8022 -0.5432 -1.0703 O 0 0 0 0 0 0 0.4820 -0.5854 1.3494 C 0 0 0 0 0 0 -1.0497 -0.4292 -0.6109 C 0 0 0 0 0 0 4.1446 2.6620 -1.8066 C 0 0 0 0 0 0 3.3416 3.7171 -2.2941 C 0 0 0 0 0 0 3.3477 4.0549 -3.6677 C 0 0 0 0 0 0 4.1673 3.3221 -4.5469 C 0 0 0 0 0 0 4.9770 2.2610 -4.0888 C 0 0 0 0 0 0 4.9607 1.9447 -2.7087 C 0 0 0 0 0 0 5.7410 1.5904 -5.0216 O 0 0 0 0 0 0 6.4639 0.4432 -4.6022 C 0 0 0 0 0 0 4.1493 3.6680 -5.8650 O 0 0 0 0 0 0 2.5921 5.0673 -4.2249 O 0 0 0 0 0 0 1.7435 5.8184 -3.3680 C 0 0 0 0 0 0 5.0536 3.1408 1.8165 C 0 0 0 0 0 0 5.6734 2.8576 2.7513 N 0 0 0 0 0 0 3.2151 1.0195 1.1144 H 0 0 0 0 0 0 1.8457 5.6867 1.8957 H 0 0 0 0 0 0 3.6829 5.8613 1.8551 H 0 0 0 0 0 0 4.8441 4.2774 0.1301 H 0 0 0 0 0 0 0.0153 1.9814 -0.9688 H 0 0 0 0 0 0 -0.4049 1.9275 0.7180 H 0 0 0 0 0 0 1.4573 -1.5427 -1.0385 H 0 0 0 0 0 0 1.1788 -0.1454 -2.0482 H 0 0 0 0 0 0 -0.3217 -0.2691 2.0161 H 0 0 0 0 0 0 0.4552 -1.6754 1.3094 H 0 0 0 0 0 0 1.4191 -0.3079 1.8311 H 0 0 0 0 0 0 -1.2359 -0.0350 -1.6110 H 0 0 0 0 0 0 -1.1080 -1.5167 -0.6767 H 0 0 0 0 0 0 -1.8709 -0.0977 0.0262 H 0 0 0 0 0 0 2.7178 4.2633 -1.6062 H 0 0 0 0 0 0 5.5639 1.1359 -2.3249 H 0 0 0 0 0 0 7.2347 0.7024 -3.8754 H 0 0 0 0 0 0 5.8026 -0.3127 -4.1759 H 0 0 0 0 0 0 6.9608 -0.0022 -5.4638 H 0 0 0 0 0 0 3.5562 4.3968 -5.9732 H 0 0 0 0 0 0 2.3144 6.3421 -2.6000 H 0 0 0 0 0 0 1.2141 6.5698 -3.9536 H 0 0 0 0 0 0 0.9942 5.1842 -2.8919 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 25 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 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 3 0 0 0 M END > ZINC04005283 > 4_S_16_6_3_5 > 6_S_12_7_4_29 > 38.8363 > 0.000173559 > 1 > 3_S_27_2_4_32 > 4_S_16_6_3_5 > 6_S_12_7_4_29 > 3_S_27_2_4_32 > 4_S_16_6_3_5 > 6_S_12_7_4_29 > ZINC04005283-556 $$$$ ZINC04005283 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.8337 5.0776 1.7282 C 0 0 0 0 0 0 2.9124 3.8992 1.0898 C 0 0 0 0 0 0 4.2574 3.3352 0.6227 C 0 0 2 0 0 0 4.1063 2.1686 -0.3775 C 0 0 1 0 0 0 5.0079 1.5623 -0.2696 H 0 0 0 0 0 0 2.9159 1.2624 0.0226 C 0 0 1 0 0 0 1.6540 2.0948 0.2933 C 0 0 0 0 0 0 1.7025 3.2672 0.7903 N 0 0 0 0 0 0 0.2921 1.4955 -0.0443 C 0 0 0 0 0 0 0.2560 -0.0446 -0.1789 C 0 0 0 0 0 0 1.3299 -0.4887 -1.1929 C 0 0 0 0 0 0 2.7364 0.0212 -0.8758 C 0 0 0 0 0 0 3.7154 -0.5884 -1.3053 O 0 0 0 0 0 0 0.4429 -0.7363 1.1933 C 0 0 0 0 0 0 -1.1246 -0.4605 -0.7249 C 0 0 0 0 0 0 4.1086 2.6259 -1.8430 C 0 0 0 0 0 0 3.2984 3.6997 -2.2752 C 0 0 0 0 0 0 3.2932 4.1100 -3.6301 C 0 0 0 0 0 0 4.1175 3.4225 -4.5461 C 0 0 0 0 0 0 4.9324 2.3485 -4.1410 C 0 0 0 0 0 0 4.9264 1.9591 -2.7810 C 0 0 0 0 0 0 5.6895 1.7419 -5.1232 O 0 0 0 0 0 0 6.4423 0.5908 -4.7675 C 0 0 0 0 0 0 4.1449 3.7763 -5.8618 O 0 0 0 0 0 0 2.5224 5.1465 -4.1155 O 0 0 0 0 0 0 1.6778 5.8441 -3.2129 C 0 0 0 0 0 0 5.0568 2.9120 1.7865 C 0 0 0 0 0 0 5.6855 2.5746 2.6971 N 0 0 0 0 0 0 3.1809 0.8410 0.9920 H 0 0 0 0 0 0 1.8809 5.4914 2.0278 H 0 0 0 0 0 0 3.7191 5.6486 1.9684 H 0 0 0 0 0 0 4.8391 4.1345 0.1621 H 0 0 0 0 0 0 -0.0368 1.9542 -0.9782 H 0 0 0 0 0 0 -0.4280 1.8163 0.7107 H 0 0 0 0 0 0 1.3629 -1.5768 -1.2578 H 0 0 0 0 0 0 1.0755 -0.1286 -2.1902 H 0 0 0 0 0 0 -0.3433 -0.4458 1.8919 H 0 0 0 0 0 0 0.4010 -1.8222 1.0969 H 0 0 0 0 0 0 1.3928 -0.4959 1.6697 H 0 0 0 0 0 0 -1.3258 -0.0114 -1.6987 H 0 0 0 0 0 0 -1.1970 -1.5422 -0.8470 H 0 0 0 0 0 0 -1.9292 -0.1544 -0.0547 H 0 0 0 0 0 0 2.6748 4.2059 -1.5572 H 0 0 0 0 0 0 5.5345 1.1341 -2.4415 H 0 0 0 0 0 0 7.2121 0.8298 -4.0326 H 0 0 0 0 0 0 5.8016 -0.2007 -4.3755 H 0 0 0 0 0 0 6.9434 0.2000 -5.6530 H 0 0 0 0 0 0 4.7528 3.2043 -6.3075 H 0 0 0 0 0 0 2.2524 6.3297 -2.4231 H 0 0 0 0 0 0 1.1398 6.6222 -3.7543 H 0 0 0 0 0 0 0.9359 5.1806 -2.7664 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 37 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 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 25 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 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 3 0 0 0 M END > ZINC04005283 > 4_S_16_6_3_5 > 38.4571 > 4.59294e-05 > 1 > 3_S_27_2_4_32 > 4_S_16_6_3_5 > 6_S_12_7_4_29 > 3_S_27_2_4_32 > 4_S_16_6_3_5 > 6_S_12_7_4_29 > ZINC04005283-557 $$$$ ZINC04013281 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0253 1.0404 -0.0538 C 0 0 0 0 0 0 -0.7884 1.0900 1.2432 C 0 0 0 0 0 0 -2.1556 1.2229 1.2940 C 0 0 0 0 0 0 -2.8884 1.3668 2.6044 C 0 0 0 0 0 0 -2.3301 1.3666 3.7054 O 0 0 0 0 0 0 -4.4064 1.5893 2.6398 C 0 0 0 0 0 0 -5.1712 0.9923 1.4459 C 0 0 0 0 0 0 -4.5151 1.5256 0.1606 C 0 0 0 0 0 0 -3.0154 1.2237 0.0571 C 0 0 0 0 0 0 -2.6039 0.9991 -1.0814 O 0 0 0 0 0 0 -6.6322 1.4784 1.4971 C 0 0 0 0 0 0 -5.1767 -0.5547 1.4893 C 0 0 0 0 0 0 0.0203 1.0639 2.3858 N 0 0 0 0 0 0 1.0493 0.2392 2.6744 C 0 0 0 0 0 0 1.2685 -0.9737 1.9774 C 0 0 0 0 0 0 2.3429 -1.8164 2.3245 C 0 0 0 0 0 0 3.1929 -1.4421 3.3804 C 0 0 0 0 0 0 2.9856 -0.2359 4.1079 C 0 0 0 0 0 0 1.9020 0.5907 3.7423 C 0 0 0 0 0 0 3.9365 -0.0767 5.0970 N 0 0 0 0 0 0 4.6821 -1.1717 4.9564 C 0 0 0 0 0 0 4.3138 -2.0201 3.9646 N 0 0 0 0 0 0 4.9427 -3.2765 3.5946 C 0 0 0 0 0 0 5.8540 -1.4524 5.8479 C 0 0 0 0 0 0 5.6679 -2.5919 6.6657 O 0 0 0 0 0 0 1.1008 1.0934 0.1177 H 0 0 0 0 0 0 -0.2202 1.8905 -0.6911 H 0 0 0 0 0 0 -0.1805 0.1254 -0.6101 H 0 0 0 0 0 0 -4.5706 2.6661 2.6878 H 0 0 0 0 0 0 -4.7939 1.1803 3.5737 H 0 0 0 0 0 0 -4.6367 2.6071 0.0940 H 0 0 0 0 0 0 -5.0136 1.1067 -0.7145 H 0 0 0 0 0 0 -7.2094 1.0968 0.6536 H 0 0 0 0 0 0 -7.1313 1.1481 2.4093 H 0 0 0 0 0 0 -6.6964 2.5671 1.4679 H 0 0 0 0 0 0 -4.1753 -0.9861 1.4704 H 0 0 0 0 0 0 -5.6633 -0.9223 2.3939 H 0 0 0 0 0 0 -5.7193 -0.9712 0.6394 H 0 0 0 0 0 0 -0.4855 1.3450 3.2255 H 0 0 0 0 0 0 0.6067 -1.2721 1.1770 H 0 0 0 0 0 0 2.5063 -2.7382 1.7901 H 0 0 0 0 0 0 1.7515 1.5054 4.2922 H 0 0 0 0 0 0 4.8063 -4.0037 4.3960 H 0 0 0 0 0 0 4.4993 -3.6733 2.6818 H 0 0 0 0 0 0 6.0089 -3.1253 3.4261 H 0 0 0 0 0 0 6.7481 -1.5792 5.2371 H 0 0 0 0 0 0 6.0279 -0.5855 6.4870 H 0 0 0 0 0 0 6.3597 -2.6118 7.3072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 9 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 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 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 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 22 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 2 0 0 0 21 22 1 0 0 0 21 24 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 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC04013281 > 51.954 > 9.99331e-05 > 1 > ZINC04013281-558 $$$$ ZINC04013281 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.0573 1.1346 0.0754 C 0 0 0 0 0 0 -0.7953 1.0575 1.3461 C 0 0 0 0 0 0 -2.1677 1.1483 1.3642 C 0 0 0 0 0 0 -2.9389 1.1793 2.6581 C 0 0 0 0 0 0 -2.4035 1.0373 3.7632 O 0 0 0 0 0 0 -4.4483 1.4539 2.6704 C 0 0 0 0 0 0 -5.1956 0.9719 1.4134 C 0 0 0 0 0 0 -4.4833 1.5638 0.1831 C 0 0 0 0 0 0 -2.9917 1.2186 0.1074 C 0 0 0 0 0 0 -2.5443 1.0110 -1.0198 O 0 0 0 0 0 0 -6.6388 1.5090 1.4568 C 0 0 0 0 0 0 -5.2597 -0.5730 1.3488 C 0 0 0 0 0 0 -0.0230 0.9737 2.5117 N 0 0 0 0 0 0 1.0301 0.1713 2.7718 C 0 0 0 0 0 0 1.3017 -0.9836 1.9972 C 0 0 0 0 0 0 2.3959 -1.8294 2.2793 C 0 0 0 0 0 0 3.1939 -1.4783 3.3621 C 0 0 0 0 0 0 2.9248 -0.3369 4.1471 C 0 0 0 0 0 0 1.8452 0.5013 3.8782 C 0 0 0 0 0 0 4.7632 -1.3451 4.9872 C 0 0 0 0 0 0 4.3321 -2.0674 3.9158 N 0 0 0 0 0 0 4.8626 -3.2931 3.3052 C 0 0 0 0 0 0 5.9342 -1.5977 5.8771 C 0 0 0 0 0 0 6.0285 -0.6023 6.8801 O 0 0 0 0 0 0 1.1246 1.2300 0.2759 H 0 0 0 0 0 0 -0.2149 2.0158 -0.5080 H 0 0 0 0 0 0 -0.0934 0.2584 -0.5566 H 0 0 0 0 0 0 -4.5792 2.5299 2.7909 H 0 0 0 0 0 0 -4.8799 0.9941 3.5604 H 0 0 0 0 0 0 -4.5705 2.6508 0.1816 H 0 0 0 0 0 0 -4.9673 1.2179 -0.7314 H 0 0 0 0 0 0 -7.2038 1.2087 0.5728 H 0 0 0 0 0 0 -7.1791 1.1369 2.3286 H 0 0 0 0 0 0 -6.6640 2.5989 1.5010 H 0 0 0 0 0 0 -4.2762 -1.0424 1.3250 H 0 0 0 0 0 0 -5.7882 -0.9823 2.2112 H 0 0 0 0 0 0 -5.7942 -0.9073 0.4580 H 0 0 0 0 0 0 -0.5974 1.1566 3.3379 H 0 0 0 0 0 0 0.6535 -1.2369 1.1684 H 0 0 0 0 0 0 2.5957 -2.7053 1.6792 H 0 0 0 0 0 0 1.6411 1.3806 4.4714 H 0 0 0 0 0 0 4.1077 -4.0801 3.3462 H 0 0 0 0 0 0 5.1372 -3.0969 2.2674 H 0 0 0 0 0 0 5.7486 -3.6254 3.8476 H 0 0 0 0 0 0 5.8315 -2.5801 6.3405 H 0 0 0 0 0 0 6.8472 -1.6075 5.2798 H 0 0 0 0 0 0 6.7819 -0.7936 7.4244 H 0 0 0 0 0 0 3.9135 -0.2959 5.1319 N 0 3 0 0 0 0 4.0619 0.3708 5.8815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 9 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 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 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 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 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 48 2 0 0 0 21 22 1 0 0 0 22 42 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 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04013281 > 67.219 > 5.14184e-05 > 1 > ZINC04013281-559 $$$$ ZINC04015623 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.4901 -2.1616 0.1883 C 0 0 0 0 0 0 0.8694 -0.8083 0.4648 C 0 0 0 0 0 0 -0.5887 -0.6331 0.0198 C 0 0 1 0 0 0 -1.3323 0.3849 0.9349 C 0 0 2 0 0 0 -2.1134 0.8696 0.3483 H 0 0 0 0 0 0 -0.3934 1.5194 1.3507 C 0 0 0 0 0 0 0.9536 1.3494 1.3684 C 0 0 0 0 0 0 1.5321 0.1085 1.0585 N 0 0 0 0 0 0 1.9235 2.4521 1.7748 C 0 0 0 0 0 0 1.2755 3.5577 2.6426 C 0 0 0 0 0 0 -0.0548 4.0002 1.9877 C 0 0 0 0 0 0 -0.9969 2.8305 1.6891 C 0 0 0 0 0 0 -2.2120 3.0213 1.7395 O 0 0 0 0 0 0 1.0444 3.0432 4.0824 C 0 0 0 0 0 0 2.2245 4.7688 2.7130 C 0 0 0 0 0 0 -2.0252 -0.3212 2.1113 C 0 0 0 0 0 0 -1.2910 -0.5268 3.3107 C 0 0 0 0 0 0 -1.9358 -1.1228 4.4022 C 0 0 0 0 0 0 -3.2528 -1.5134 4.3357 C 0 0 0 0 0 0 -4.0080 -1.3446 3.1686 C 0 0 0 0 0 0 -3.3911 -0.7563 2.0359 C 0 0 0 0 0 0 -4.1954 -0.6366 0.8054 N 0 3 0 0 0 0 -5.3563 -0.2595 0.9181 O 0 0 0 0 0 0 -3.6837 -0.9788 -0.2562 O 0 5 0 0 0 0 -3.6284 -2.0553 5.5215 O 0 0 0 0 0 0 -2.4971 -1.9830 6.3513 C 0 0 0 0 0 0 -1.4382 -1.4043 5.6321 O 0 0 0 0 0 0 -0.5940 -0.2027 -1.4600 C 0 0 0 0 0 0 -0.7563 0.9688 -1.8081 O 0 0 0 0 0 0 -0.4027 -1.2324 -2.3011 O 0 0 0 0 0 0 -0.4054 -0.9880 -3.6968 C 0 0 0 0 0 0 2.3269 -2.3436 0.8636 H 0 0 0 0 0 0 0.7599 -2.9584 0.3290 H 0 0 0 0 0 0 1.8603 -2.2032 -0.8360 H 0 0 0 0 0 0 -1.1004 -1.5943 0.0632 H 0 0 0 0 0 0 2.7797 2.0143 2.2911 H 0 0 0 0 0 0 2.3149 2.8822 0.8516 H 0 0 0 0 0 0 0.1421 4.5070 1.0429 H 0 0 0 0 0 0 -0.5744 4.7167 2.6244 H 0 0 0 0 0 0 1.9857 2.7682 4.5601 H 0 0 0 0 0 0 0.5755 3.8060 4.7055 H 0 0 0 0 0 0 0.4035 2.1619 4.1149 H 0 0 0 0 0 0 2.4235 5.1809 1.7229 H 0 0 0 0 0 0 1.8028 5.5710 3.3201 H 0 0 0 0 0 0 3.1857 4.4972 3.1514 H 0 0 0 0 0 0 -0.2566 -0.2303 3.4055 H 0 0 0 0 0 0 -5.0380 -1.6677 3.1309 H 0 0 0 0 0 0 -2.2155 -2.9852 6.6768 H 0 0 0 0 0 0 -2.7232 -1.3706 7.2253 H 0 0 0 0 0 0 0.3861 -0.2891 -3.9706 H 0 0 0 0 0 0 -0.2410 -1.9193 -4.2385 H 0 0 0 0 0 0 -1.3621 -0.5721 -4.0159 H 0 0 0 0 0 0 1 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 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 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 14 1 0 0 0 10 15 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 14 40 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 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 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 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 2 0 0 0 28 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 CHG 2 22 1 24 -1 M END > ZINC04015623 > 4_S_6_16_3_5 > 44.3428 > 9.53254e-05 > 1 > 3_R_28_2_4_35 > 4_S_6_16_3_5 > 3_R_28_2_4_35 > 4_S_6_16_3_5 > ZINC04015623-560 $$$$ ZINC04015623 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5912 -0.8603 -0.7513 C 0 0 0 0 0 0 1.5370 -0.0252 -0.0382 C 0 0 0 0 0 0 0.2299 -0.3822 0.1002 C 0 0 0 0 0 0 -0.7716 0.5399 0.8269 C 0 0 2 0 0 0 -1.2234 1.1065 0.0177 H 0 0 0 0 0 0 -0.0388 1.5748 1.7374 C 0 0 1 0 0 0 1.3502 1.9541 1.2103 C 0 0 0 0 0 0 2.0195 1.2013 0.4344 N 0 0 0 0 0 0 1.9511 3.2820 1.6683 C 0 0 0 0 0 0 1.3233 3.8767 2.9557 C 0 0 0 0 0 0 -0.2123 3.9953 2.7947 C 0 0 0 0 0 0 -0.8821 2.8217 2.0714 C 0 0 0 0 0 0 -2.0771 2.8878 1.7916 O 0 0 0 0 0 0 1.6971 3.0404 4.2037 C 0 0 0 0 0 0 1.8955 5.2928 3.1699 C 0 0 0 0 0 0 -1.8448 -0.2178 1.6388 C 0 0 0 0 0 0 -1.3853 -1.0784 2.6723 C 0 0 0 0 0 0 -2.3256 -1.7550 3.4589 C 0 0 0 0 0 0 -3.6763 -1.6021 3.2553 C 0 0 0 0 0 0 -4.1736 -0.7664 2.2482 C 0 0 0 0 0 0 -3.2592 -0.0684 1.4189 C 0 0 0 0 0 0 -3.8353 0.7838 0.3587 N 0 3 0 0 0 0 -4.7943 1.4871 0.6594 O 0 0 0 0 0 0 -3.3971 0.6843 -0.7820 O 0 5 0 0 0 0 -4.3608 -2.3610 4.1476 O 0 0 0 0 0 0 -3.3874 -3.0061 4.9284 C 0 0 0 0 0 0 -2.1128 -2.6126 4.4876 O 0 0 0 0 0 0 -0.2676 -1.6881 -0.4255 C 0 0 0 0 0 0 0.3384 -2.7566 -0.3265 O 0 0 0 0 0 0 -1.4831 -1.5782 -0.9823 O 0 0 0 0 0 0 -2.1241 -2.7319 -1.4955 C 0 0 0 0 0 0 3.5214 -0.3048 -0.8773 H 0 0 0 0 0 0 2.8182 -1.7598 -0.1782 H 0 0 0 0 0 0 2.2500 -1.1579 -1.7433 H 0 0 0 0 0 0 0.1436 1.0781 2.6871 H 0 0 0 0 0 0 3.0258 3.1505 1.8060 H 0 0 0 0 0 0 1.8435 3.9877 0.8430 H 0 0 0 0 0 0 -0.4505 4.8838 2.2091 H 0 0 0 0 0 0 -0.6928 4.1348 3.7634 H 0 0 0 0 0 0 2.7795 2.9823 4.3284 H 0 0 0 0 0 0 1.2953 3.4890 5.1134 H 0 0 0 0 0 0 1.3295 2.0170 4.1695 H 0 0 0 0 0 0 1.6783 5.9484 2.3252 H 0 0 0 0 0 0 1.4764 5.7636 4.0604 H 0 0 0 0 0 0 2.9795 5.2727 3.2919 H 0 0 0 0 0 0 -0.3309 -1.2217 2.8599 H 0 0 0 0 0 0 -5.2387 -0.6607 2.1029 H 0 0 0 0 0 0 -3.4927 -4.0870 4.8259 H 0 0 0 0 0 0 -3.5151 -2.7296 5.9758 H 0 0 0 0 0 0 -2.2824 -3.4699 -0.7080 H 0 0 0 0 0 0 -3.0949 -2.4619 -1.9107 H 0 0 0 0 0 0 -1.5283 -3.1883 -2.2870 H 0 0 0 0 0 0 1 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 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 35 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 40 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 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 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 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 2 0 0 0 28 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 CHG 2 22 1 24 -1 M END > ZINC04015623 > 4_R_3_16_6_5 > 6_S_12_7_4_35 > 63.5954 > 0.00010675 > 1 > 4_R_3_16_6_5 > 6_S_12_7_4_35 > 4_R_3_16_6_5 > 6_S_12_7_4_35 > ZINC04015623-561 $$$$ ZINC04015623 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.4723 -2.2136 0.4165 C 0 0 0 0 0 0 0.8775 -1.0096 0.4467 C 0 0 0 0 0 0 -0.5510 -0.8081 -0.0699 C 0 0 1 0 0 0 -1.2609 0.3612 0.6533 C 0 0 2 0 0 0 -2.0195 0.7576 -0.0175 H 0 0 0 0 0 0 -0.3181 1.5881 0.8453 C 0 0 2 0 0 0 1.1145 1.1896 1.2342 C 0 0 0 0 0 0 1.5990 0.0245 1.0511 N 0 0 0 0 0 0 2.0122 2.2882 1.7994 C 0 0 0 0 0 0 1.3318 3.2371 2.8173 C 0 0 0 0 0 0 0.0378 3.8141 2.2037 C 0 0 0 0 0 0 -0.9128 2.7331 1.6907 C 0 0 0 0 0 0 -2.1242 2.8424 1.8785 O 0 0 0 0 0 0 1.0436 2.5092 4.1515 C 0 0 0 0 0 0 2.2891 4.4069 3.1200 C 0 0 0 0 0 0 -2.0030 -0.1438 1.9100 C 0 0 0 0 0 0 -1.2447 -0.4765 3.0645 C 0 0 0 0 0 0 -1.9178 -0.8666 4.2293 C 0 0 0 0 0 0 -3.2894 -0.9482 4.2757 C 0 0 0 0 0 0 -4.0759 -0.6615 3.1537 C 0 0 0 0 0 0 -3.4332 -0.2735 1.9516 C 0 0 0 0 0 0 -4.2864 -0.0472 0.7720 N 0 3 0 0 0 0 -5.2878 0.6451 0.9157 O 0 0 0 0 0 0 -3.9854 -0.6170 -0.2728 O 0 5 0 0 0 0 -3.6816 -1.3446 5.5126 O 0 0 0 0 0 0 -2.5003 -1.5052 6.2555 C 0 0 0 0 0 0 -1.3994 -1.2063 5.4357 O 0 0 0 0 0 0 -0.5228 -0.6474 -1.6023 C 0 0 0 0 0 0 -0.6199 0.4535 -2.1487 O 0 0 0 0 0 0 -0.3732 -1.8153 -2.2448 O 0 0 0 0 0 0 -0.3326 -1.8200 -3.6605 C 0 0 0 0 0 0 -0.2078 2.0316 -0.1440 H 0 0 0 0 0 0 2.4684 -2.3583 0.8100 H 0 0 0 0 0 0 0.9740 -3.0748 -0.0048 H 0 0 0 0 0 0 -1.1190 -1.7205 0.1161 H 0 0 0 0 0 0 2.8922 1.8297 2.2544 H 0 0 0 0 0 0 2.3872 2.8631 0.9515 H 0 0 0 0 0 0 0.2752 4.4677 1.3641 H 0 0 0 0 0 0 -0.4905 4.4266 2.9351 H 0 0 0 0 0 0 1.9592 2.1164 4.5958 H 0 0 0 0 0 0 0.5935 3.1834 4.8815 H 0 0 0 0 0 0 0.3609 1.6688 4.0352 H 0 0 0 0 0 0 2.5345 4.9712 2.2192 H 0 0 0 0 0 0 1.8506 5.1079 3.8317 H 0 0 0 0 0 0 3.2286 4.0539 3.5479 H 0 0 0 0 0 0 -0.1672 -0.4311 3.0743 H 0 0 0 0 0 0 -5.1514 -0.7491 3.2000 H 0 0 0 0 0 0 -2.4260 -2.5347 6.6081 H 0 0 0 0 0 0 -2.5125 -0.8306 7.1125 H 0 0 0 0 0 0 0.5032 -1.2224 -4.0269 H 0 0 0 0 0 0 -0.2096 -2.8393 -4.0260 H 0 0 0 0 0 0 -1.2571 -1.4172 -4.0766 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 32 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 40 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 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 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 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 2 0 0 0 28 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 CHG 2 22 1 24 -1 M END > ZINC04015623 > 4_S_16_3_6_5 > 6_R_12_7_4_32 > 49.612 > 4.10979e-05 > 1 > 3_R_28_2_4_35 > 4_S_16_3_6_5 > 6_R_12_7_4_32 > 3_R_28_2_4_35 > 4_S_16_3_6_5 > 6_R_12_7_4_32 > ZINC04015623-562 $$$$ ZINC04015623 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5826 -1.1625 0.0188 C 0 0 0 0 0 0 1.6138 -0.2636 0.2632 C 0 0 0 0 0 0 0.1347 -0.6628 0.3047 C 0 0 1 0 0 0 -0.7977 0.3893 0.9813 C 0 0 2 0 0 0 -1.2606 0.9594 0.1781 H 0 0 0 0 0 0 -0.0376 1.4547 1.8304 C 0 0 1 0 0 0 1.3195 1.8362 1.2207 C 0 0 0 0 0 0 2.0335 1.0321 0.5475 N 0 0 0 0 0 0 1.8515 3.2423 1.4928 C 0 0 0 0 0 0 1.3270 3.8845 2.8021 C 0 0 0 0 0 0 -0.2201 3.9219 2.7877 C 0 0 0 0 0 0 -0.8915 2.7042 2.1427 C 0 0 0 0 0 0 -2.0991 2.7368 1.9119 O 0 0 0 0 0 0 1.8567 3.1355 4.0489 C 0 0 0 0 0 0 1.8470 5.3341 2.8813 C 0 0 0 0 0 0 -1.8613 -0.3298 1.8332 C 0 0 0 0 0 0 -1.4051 -1.0953 2.9403 C 0 0 0 0 0 0 -2.3469 -1.7276 3.7615 C 0 0 0 0 0 0 -3.6963 -1.6209 3.5225 C 0 0 0 0 0 0 -4.1906 -0.8791 2.4430 C 0 0 0 0 0 0 -3.2734 -0.2300 1.5780 C 0 0 0 0 0 0 -3.8426 0.5278 0.4462 N 0 3 0 0 0 0 -4.8092 1.2469 0.6760 O 0 0 0 0 0 0 -3.3866 0.3380 -0.6759 O 0 5 0 0 0 0 -4.3826 -2.3195 4.4616 O 0 0 0 0 0 0 -3.4119 -2.8755 5.3111 C 0 0 0 0 0 0 -2.1368 -2.4949 4.8600 O 0 0 0 0 0 0 -0.3863 -1.0675 -1.0880 C 0 0 0 0 0 0 0.0838 -0.6158 -2.1328 O 0 0 0 0 0 0 -1.4071 -1.9334 -1.0137 O 0 0 0 0 0 0 -2.0467 -2.3427 -2.2094 C 0 0 0 0 0 0 0.1947 1.0014 2.7912 H 0 0 0 0 0 0 3.6246 -0.8757 0.0116 H 0 0 0 0 0 0 2.3516 -2.1966 -0.1908 H 0 0 0 0 0 0 0.1262 -1.5737 0.9023 H 0 0 0 0 0 0 2.9425 3.2081 1.5092 H 0 0 0 0 0 0 1.5881 3.8655 0.6366 H 0 0 0 0 0 0 -0.5586 4.7869 2.2163 H 0 0 0 0 0 0 -0.6146 4.0535 3.7955 H 0 0 0 0 0 0 2.9476 3.1160 4.0624 H 0 0 0 0 0 0 1.5344 3.6245 4.9693 H 0 0 0 0 0 0 1.5210 2.1017 4.1078 H 0 0 0 0 0 0 1.5211 5.9269 2.0253 H 0 0 0 0 0 0 1.4896 5.8392 3.7799 H 0 0 0 0 0 0 2.9373 5.3678 2.9005 H 0 0 0 0 0 0 -0.3530 -1.1962 3.1631 H 0 0 0 0 0 0 -5.2543 -0.8066 2.2707 H 0 0 0 0 0 0 -3.4954 -3.9631 5.3003 H 0 0 0 0 0 0 -3.5647 -2.5127 6.3284 H 0 0 0 0 0 0 -1.3431 -2.8426 -2.8763 H 0 0 0 0 0 0 -2.8543 -3.0375 -1.9802 H 0 0 0 0 0 0 -2.4732 -1.4855 -2.7324 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 9 1 0 0 0 7 8 2 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 14 1 0 0 0 10 15 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 14 40 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 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 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 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 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 2 0 0 0 28 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 CHG 2 22 1 24 -1 M END > ZINC04015623 > 4_S_16_3_6_5 > 53.3872 > 5.05814e-05 > 1 > 3_R_28_2_4_35 > 4_S_16_3_6_5 > 6_S_12_7_4_32 > 3_R_28_2_4_35 > 4_S_16_3_6_5 > 6_S_12_7_4_32 > ZINC04015623-563 $$$$ ZINC04025001 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.0780 2.7798 -3.4007 C 0 0 0 0 0 0 -0.9194 3.3109 -2.5411 C 0 0 0 0 0 0 -1.1754 3.3478 -1.0053 C 0 0 2 0 0 0 -2.0892 3.9152 -0.8354 H 0 0 0 0 0 0 -0.0715 4.1163 -0.2463 C 0 0 2 0 0 0 -0.3596 4.1481 0.8066 H 0 0 0 0 0 0 0.0157 5.5831 -0.6708 C 0 0 0 0 0 0 -1.0154 6.4792 -0.3254 C 0 0 0 0 0 0 -0.9666 7.8358 -0.7323 C 0 0 0 0 0 0 0.1333 8.2957 -1.4931 C 0 0 0 0 0 0 1.1702 7.3922 -1.8353 C 0 0 0 0 0 0 1.1102 6.0466 -1.4238 C 0 0 0 0 0 0 2.2165 5.0776 -1.7721 C 0 0 0 0 0 0 2.4135 4.0453 -0.6548 C 0 0 0 0 0 0 1.1762 3.3462 -0.2853 N 0 0 0 0 0 0 1.1115 2.0000 0.0954 C 0 0 0 0 0 0 -0.0594 1.2895 0.0927 C 0 0 0 0 0 0 -1.3344 1.9323 -0.4040 C 0 0 0 0 0 0 -2.4619 1.3286 -0.3303 N 0 0 0 0 0 0 -3.5426 2.1316 -0.8114 O 0 0 0 0 0 0 -0.0446 -0.1222 0.6111 C 0 0 0 0 0 0 -1.0363 -0.8021 0.8747 O 0 0 0 0 0 0 1.3082 -0.7926 0.8376 C 0 0 0 0 0 0 2.2864 0.1911 1.4727 C 0 0 0 0 0 0 2.4471 1.4287 0.5882 C 0 0 0 0 0 0 0.1272 9.6254 -1.8618 O 0 0 0 0 0 0 1.2065 10.1188 -2.6397 C 0 0 0 0 0 0 -1.9467 8.7582 -0.4282 O 0 0 0 0 0 0 -3.0874 8.3226 0.2952 C 0 0 0 0 0 0 -1.8406 2.8556 -4.4619 H 0 0 0 0 0 0 -2.2901 1.7317 -3.1882 H 0 0 0 0 0 0 -2.9913 3.3488 -3.2244 H 0 0 0 0 0 0 -0.7001 4.3182 -2.8931 H 0 0 0 0 0 0 -0.0231 2.7254 -2.7489 H 0 0 0 0 0 0 -1.8437 6.1006 0.2525 H 0 0 0 0 0 0 2.0222 7.7136 -2.4132 H 0 0 0 0 0 0 1.9591 4.5760 -2.7055 H 0 0 0 0 0 0 3.1481 5.6169 -1.9469 H 0 0 0 0 0 0 2.7990 4.5433 0.2359 H 0 0 0 0 0 0 3.1782 3.3394 -0.9774 H 0 0 0 0 0 0 -4.2779 1.5403 -0.7231 H 0 0 0 0 0 0 1.1745 -1.6642 1.4789 H 0 0 0 0 0 0 1.6861 -1.1505 -0.1199 H 0 0 0 0 0 0 1.9209 0.4856 2.4582 H 0 0 0 0 0 0 3.2533 -0.2868 1.6324 H 0 0 0 0 0 0 3.0154 2.1804 1.1381 H 0 0 0 0 0 0 3.0390 1.1562 -0.2870 H 0 0 0 0 0 0 2.1543 10.0314 -2.1072 H 0 0 0 0 0 0 1.2776 9.6008 -3.5970 H 0 0 0 0 0 0 1.0432 11.1759 -2.8491 H 0 0 0 0 0 0 -3.7674 9.1633 0.4320 H 0 0 0 0 0 0 -3.6297 7.5453 -0.2447 H 0 0 0 0 0 0 -2.8151 7.9553 1.2854 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 18 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 15 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 28 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 36 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 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 19 20 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 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 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 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 M END > ZINC04025001 > 3_R_18_5_2_4 > 5_R_15_7_3_6 > 62.762 > 9.37083e-05 > 1 > 3_R_18_5_2_4 > 5_R_15_7_3_6 > 3_R_18_5_2_4 > 5_R_15_7_3_6 > ZINC04025001-564 $$$$ ZINC04025036 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.1399 4.4208 -2.3312 C 0 0 0 0 0 0 -0.7728 3.2918 -1.7768 C 0 0 2 0 0 0 -1.5380 3.7667 -0.5005 C 0 0 0 0 0 0 -0.9095 3.3222 0.8511 C 0 0 0 0 0 0 0.6260 3.1826 0.7700 C 0 0 2 0 0 0 0.9484 4.1342 0.3563 H 0 0 0 0 0 0 1.0428 2.1236 -0.2789 C 0 0 1 0 0 0 0.9956 1.1474 0.2057 H 0 0 0 0 0 0 0.0052 2.0105 -1.4228 C 0 0 2 0 0 0 -0.7477 1.3302 -1.0152 H 0 0 0 0 0 0 0.3969 1.3595 -2.7477 C 0 0 0 0 0 0 -0.7328 1.7751 -3.7058 C 0 0 0 0 0 0 -1.6725 2.7287 -2.9194 C 0 0 2 0 0 0 -2.4295 2.0926 -2.4569 H 0 0 0 0 0 0 -2.4452 3.7334 -3.7968 C 0 0 2 0 0 0 -2.6665 3.5204 -5.2768 C 0 0 0 0 0 0 -1.6865 4.4469 -4.7825 O 0 0 0 0 0 0 -3.4393 4.5791 -3.0230 C 0 0 0 0 0 0 2.5236 2.3453 -0.6800 C 0 0 0 0 0 0 3.4194 2.7275 0.5334 C 0 0 1 0 0 0 3.5652 3.8079 0.5538 H 0 0 0 0 0 0 2.7589 2.2831 1.8618 C 0 0 2 0 0 0 2.5274 1.2293 1.7023 H 0 0 0 0 0 0 1.4146 3.0474 2.1209 C 0 0 2 0 0 0 0.6610 2.2321 3.2040 C 0 0 0 0 0 0 1.4779 2.0762 4.5100 C 0 0 0 0 0 0 2.9076 1.5376 4.2836 C 0 0 2 0 0 0 3.4900 1.6574 5.1985 H 0 0 0 0 0 0 3.6490 2.2373 3.1211 C 0 0 0 0 0 0 2.8246 0.1506 4.0223 O 0 0 0 0 0 0 1.6458 4.4961 2.6400 C 0 0 0 0 0 0 4.6897 2.1319 0.3606 O 0 0 0 0 0 0 0.8919 4.7652 -1.6289 H 0 0 0 0 0 0 0.6736 4.1117 -3.2294 H 0 0 0 0 0 0 -0.4447 5.2988 -2.6050 H 0 0 0 0 0 0 -2.5676 3.4096 -0.5184 H 0 0 0 0 0 0 -1.6121 4.8545 -0.5089 H 0 0 0 0 0 0 -1.3368 2.3646 1.1511 H 0 0 0 0 0 0 -1.1923 4.0348 1.6261 H 0 0 0 0 0 0 0.4884 0.2766 -2.6567 H 0 0 0 0 0 0 1.3504 1.7429 -3.1115 H 0 0 0 0 0 0 -1.2781 0.9105 -4.0852 H 0 0 0 0 0 0 -0.2849 2.2765 -4.5645 H 0 0 0 0 0 0 -2.2542 2.6452 -5.7733 H 0 0 0 0 0 0 -3.5214 3.9887 -5.7602 H 0 0 0 0 0 0 -2.9193 5.3013 -2.3959 H 0 0 0 0 0 0 -4.0793 5.1381 -3.7056 H 0 0 0 0 0 0 -4.0736 3.9519 -2.3970 H 0 0 0 0 0 0 2.8825 1.4230 -1.1395 H 0 0 0 0 0 0 2.6061 3.1164 -1.4456 H 0 0 0 0 0 0 0.4243 1.2414 2.8130 H 0 0 0 0 0 0 -0.2948 2.6976 3.4434 H 0 0 0 0 0 0 0.9375 1.4307 5.2030 H 0 0 0 0 0 0 1.5379 3.0374 5.0191 H 0 0 0 0 0 0 4.5700 1.6922 2.9108 H 0 0 0 0 0 0 3.9660 3.2386 3.4070 H 0 0 0 0 0 0 2.4609 -0.2853 4.7772 H 0 0 0 0 0 0 2.2144 5.0981 1.9315 H 0 0 0 0 0 0 0.6970 5.0078 2.8028 H 0 0 0 0 0 0 2.1889 4.5475 3.5805 H 0 0 0 0 0 0 5.0766 2.4612 -0.4358 H 0 0 0 0 0 0 1 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 13 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 24 1 0 0 0 5 7 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 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 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 18 46 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 22 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC04025036 > 2_S_13_9_3_1 > 5_R_24_7_4_6 > 7_S_9_5_19_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 15_R_17_16_13_18 > 20_S_32_22_19_21 > 22_S_20_24_29_23 > 24_R_22_5_25_31 > 27_R_30_29_26_28 > 80.2611 > 7.91731e-05 > 1 > 2_S_13_9_3_1 > 5_R_24_7_4_6 > 7_S_9_5_19_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 15_R_17_16_13_18 > 20_S_32_22_19_21 > 22_S_20_24_29_23 > 24_R_22_5_25_31 > 27_R_30_29_26_28 > 2_S_13_9_3_1 > 5_R_24_7_4_6 > 7_S_9_5_19_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 15_R_17_16_13_18 > 20_S_32_22_19_21 > 22_S_20_24_29_23 > 24_R_22_5_25_31 > 27_R_30_29_26_28 > ZINC04025036-565 $$$$ ZINC04027520 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.0950 -0.4857 2.4334 C 0 0 0 0 0 0 -4.2353 1.0438 2.6106 C 0 0 0 0 0 0 -2.8512 1.7193 2.5671 C 0 0 0 0 0 0 -2.2435 1.8283 1.1621 C 0 0 0 0 0 0 -2.9778 1.7495 0.0119 C 0 0 0 0 0 0 -2.2963 1.8993 -1.3257 C 0 0 0 0 0 0 -2.9524 1.9310 -2.4232 N 0 0 0 0 0 0 -2.0933 2.1417 -3.5479 O 0 0 0 0 0 0 -0.7679 2.0347 -1.2985 C 0 0 0 0 0 0 -0.1241 1.4838 -0.0192 C 0 0 2 0 0 0 -0.2521 0.3997 -0.0184 H 0 0 0 0 0 0 -0.8521 1.9734 1.1548 N 0 0 0 0 0 0 -0.0816 2.5638 2.2554 C 0 0 0 0 0 0 1.0633 3.4589 1.7664 C 0 0 0 0 0 0 1.9568 2.7063 0.8078 C 0 0 0 0 0 0 1.3828 1.7356 -0.0336 C 0 0 0 0 0 0 2.2088 1.0074 -0.9130 C 0 0 0 0 0 0 3.6051 1.2449 -0.9641 C 0 0 0 0 0 0 4.1763 2.2256 -0.1203 C 0 0 0 0 0 0 3.3428 2.9534 0.7652 C 0 0 0 0 0 0 5.5400 2.4144 -0.2136 O 0 0 0 0 0 0 6.1452 3.4046 0.6030 C 0 0 0 0 0 0 4.4634 0.5663 -1.8049 O 0 0 0 0 0 0 3.9215 -0.3986 -2.6935 C 0 0 0 0 0 0 -4.4651 1.5714 0.1195 C 0 0 0 0 0 0 -5.2283 1.3420 -0.8192 O 0 0 0 0 0 0 -5.1070 1.6655 1.5052 C 0 0 0 0 0 0 -4.8934 1.3103 3.9777 C 0 0 0 0 0 0 -3.5200 -0.9279 3.2479 H 0 0 0 0 0 0 -5.0704 -0.9740 2.4225 H 0 0 0 0 0 0 -3.5885 -0.7548 1.5061 H 0 0 0 0 0 0 -2.1701 1.1978 3.2419 H 0 0 0 0 0 0 -2.9473 2.7373 2.9481 H 0 0 0 0 0 0 -2.7125 2.1578 -4.2653 H 0 0 0 0 0 0 -0.5233 3.0909 -1.4119 H 0 0 0 0 0 0 -0.3265 1.5145 -2.1481 H 0 0 0 0 0 0 0.3219 1.7521 2.8624 H 0 0 0 0 0 0 -0.7226 3.1561 2.9075 H 0 0 0 0 0 0 1.6422 3.8201 2.6172 H 0 0 0 0 0 0 0.6634 4.3356 1.2555 H 0 0 0 0 0 0 1.7462 0.2686 -1.5482 H 0 0 0 0 0 0 3.7496 3.7047 1.4235 H 0 0 0 0 0 0 7.2156 3.4317 0.3992 H 0 0 0 0 0 0 5.7444 4.3965 0.3905 H 0 0 0 0 0 0 6.0176 3.1798 1.6627 H 0 0 0 0 0 0 4.7256 -0.8249 -3.2931 H 0 0 0 0 0 0 3.4459 -1.2170 -2.1515 H 0 0 0 0 0 0 3.2019 0.0503 -3.3795 H 0 0 0 0 0 0 -6.0831 1.1806 1.4739 H 0 0 0 0 0 0 -5.2882 2.7200 1.7129 H 0 0 0 0 0 0 -5.0274 2.3775 4.1591 H 0 0 0 0 0 0 -5.8778 0.8447 4.0422 H 0 0 0 0 0 0 -4.2902 0.9137 4.7954 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 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 12 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 9 1 0 0 0 7 8 1 0 0 0 8 34 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 16 1 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 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 41 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 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 1 0 0 0 24 46 1 0 0 0 24 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 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04027520 > 10_S_12_16_9_11 > 54.4191 > 8.15849e-05 > 1 > 10_S_12_16_9_11 > 10_S_12_16_9_11 > ZINC04027520-566 $$$$ ZINC04031111 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.6153 0.3083 0.8709 C 0 0 0 0 0 0 -0.5884 1.3480 0.4720 C 0 0 0 0 0 0 0.3060 1.0926 -0.5797 C 0 0 0 0 0 0 1.2681 2.0524 -0.9592 C 0 0 0 0 0 0 1.3439 3.3003 -0.2681 C 0 0 0 0 0 0 0.4322 3.5507 0.8027 C 0 0 0 0 0 0 -0.5199 2.5713 1.1580 C 0 0 0 0 0 0 0.4151 4.8429 1.6036 C 0 0 0 0 0 0 2.5880 4.5412 -0.7933 S 0 0 0 0 0 0 2.5951 5.7295 0.0716 O 0 0 0 0 0 0 3.8620 3.8572 -1.0624 O 0 0 0 0 0 0 2.0142 5.0411 -2.3220 N 0 0 0 0 0 0 0.7542 5.5630 -2.5910 C 0 0 0 0 0 0 -0.0784 5.7787 -1.7137 O 0 0 0 0 0 0 0.4486 5.8002 -4.0866 C 0 0 0 0 0 0 1.4767 6.7928 -4.6985 C 0 0 0 0 0 0 1.1727 7.0197 -6.1955 C 0 0 0 0 0 0 -0.2431 7.6120 -6.3521 C 0 0 0 0 0 0 -1.2754 6.6264 -5.7668 C 0 0 0 0 0 0 -0.9762 6.3957 -4.2705 C 0 0 0 0 0 0 -1.1961 5.2826 -6.5202 C 0 0 0 0 0 0 0.2210 4.6934 -6.3635 C 0 0 0 0 0 0 1.2573 5.6758 -6.9499 C 0 0 0 0 0 0 0.5222 4.4576 -4.8675 C 0 0 0 0 0 0 2.2005 1.6773 -2.1023 C 0 0 0 0 0 0 -1.2150 -0.3336 1.6560 H 0 0 0 0 0 0 -2.5235 0.7824 1.2445 H 0 0 0 0 0 0 -1.8896 -0.3176 0.0213 H 0 0 0 0 0 0 0.2535 0.1453 -1.0972 H 0 0 0 0 0 0 -1.2105 2.7602 1.9675 H 0 0 0 0 0 0 0.2354 5.7000 0.9544 H 0 0 0 0 0 0 -0.3746 4.8419 2.3547 H 0 0 0 0 0 0 1.3597 4.9842 2.1292 H 0 0 0 0 0 0 2.6479 4.7733 -3.0659 H 0 0 0 0 0 0 1.4447 7.7439 -4.1638 H 0 0 0 0 0 0 2.4965 6.4215 -4.5906 H 0 0 0 0 0 0 1.9024 7.7156 -6.6119 H 0 0 0 0 0 0 -0.4588 7.8051 -7.4039 H 0 0 0 0 0 0 -0.3096 8.5755 -5.8446 H 0 0 0 0 0 0 -2.2772 7.0442 -5.8754 H 0 0 0 0 0 0 -1.7261 5.7277 -3.8427 H 0 0 0 0 0 0 -1.0674 7.3367 -3.7250 H 0 0 0 0 0 0 -1.9418 4.5868 -6.1328 H 0 0 0 0 0 0 -1.4318 5.4269 -7.5756 H 0 0 0 0 0 0 0.2779 3.7448 -6.8992 H 0 0 0 0 0 0 1.0714 5.8289 -8.0140 H 0 0 0 0 0 0 2.2626 5.2595 -6.8731 H 0 0 0 0 0 0 1.5063 3.9987 -4.7695 H 0 0 0 0 0 0 -0.1894 3.7415 -4.4523 H 0 0 0 0 0 0 2.2454 2.4546 -2.8617 H 0 0 0 0 0 0 3.2072 1.4926 -1.7263 H 0 0 0 0 0 0 1.8705 0.7658 -2.6010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 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 4 25 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 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 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 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 24 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 23 1 0 0 0 17 18 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 21 1 0 0 0 19 40 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 24 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 M END > ZINC04031111 > 20.3304 > 7.2691e-05 > 1 > ZINC04031111-567 $$$$ ZINC04059991 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.9887 6.5181 -3.1315 C 0 0 0 0 0 0 3.0153 6.6659 -1.6084 C 0 0 0 0 0 0 4.1469 5.9829 -1.0973 O 0 0 0 0 0 0 4.3053 5.8831 0.2348 C 0 0 0 0 0 0 3.6458 6.5199 1.0585 O 0 0 0 0 0 0 5.4316 4.8836 0.6041 C 0 0 1 0 0 0 5.8515 4.7766 2.0930 C 0 0 0 0 0 0 6.4251 3.7376 2.5683 N 0 0 0 0 0 0 6.7061 2.6082 1.7891 C 0 0 0 0 0 0 6.1861 2.4535 0.5451 C 0 0 0 0 0 0 5.2359 3.4814 -0.0562 C 0 0 1 0 0 0 5.5252 3.6049 -1.1009 H 0 0 0 0 0 0 3.7873 2.9884 -0.0506 C 0 0 0 0 0 0 3.1471 2.6289 1.1540 C 0 0 0 0 0 0 1.8001 2.2237 1.1441 C 0 0 0 0 0 0 1.0751 2.1696 -0.0607 C 0 0 0 0 0 0 1.7115 2.5086 -1.2850 C 0 0 0 0 0 0 3.0634 2.9138 -1.2601 C 0 0 0 0 0 0 1.0195 2.4887 -2.5878 N 0 3 0 0 0 0 0.9308 3.5595 -3.1913 O 0 0 0 0 0 0 0.7046 1.4064 -3.0790 O 0 5 0 0 0 0 6.5702 1.2908 -0.2940 C 0 0 0 0 0 0 6.3814 1.2301 -1.5087 O 0 0 0 0 0 0 7.2950 0.1324 0.3891 C 0 0 0 0 0 0 8.3125 0.6645 1.4080 C 0 0 0 0 0 0 7.6427 1.5933 2.4332 C 0 0 0 0 0 0 5.6691 5.9750 3.0079 C 0 0 0 0 0 0 2.9325 5.4673 -3.4173 H 0 0 0 0 0 0 2.1176 7.0198 -3.5524 H 0 0 0 0 0 0 3.8811 6.9462 -3.5868 H 0 0 0 0 0 0 2.1049 6.2430 -1.1790 H 0 0 0 0 0 0 3.0556 7.7187 -1.3264 H 0 0 0 0 0 0 6.3140 5.3043 0.1234 H 0 0 0 0 0 0 3.6722 2.6758 2.0959 H 0 0 0 0 0 0 1.3037 1.9642 2.0674 H 0 0 0 0 0 0 3.5324 3.1821 -2.1940 H 0 0 0 0 0 0 7.7884 -0.4797 -0.3658 H 0 0 0 0 0 0 6.5512 -0.4955 0.8801 H 0 0 0 0 0 0 9.0982 1.2091 0.8820 H 0 0 0 0 0 0 8.8018 -0.1647 1.9192 H 0 0 0 0 0 0 8.4007 2.1106 3.0230 H 0 0 0 0 0 0 7.0523 1.0024 3.1351 H 0 0 0 0 0 0 4.6504 6.0001 3.3959 H 0 0 0 0 0 0 6.3496 5.9165 3.8577 H 0 0 0 0 0 0 5.8735 6.9058 2.4796 H 0 0 0 0 0 0 -0.2408 1.8104 0.0108 O 0 5 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 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 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 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M CHG 3 19 1 21 -1 46 -1 M END > ZINC04059991 > 11_R_10_13_6_12 > 59.6894 > 8.0721e-05 > 1 > 6_R_4_7_11_33 > 11_R_10_13_6_12 > 6_R_4_7_11_33 > 11_R_10_13_6_12 > ZINC04059991-568 $$$$ ZINC04059991 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.0802 6.2115 -2.3706 C 0 0 0 0 0 0 2.6155 6.6786 -1.0148 C 0 0 0 0 0 0 3.9087 6.1341 -0.8185 O 0 0 0 0 0 0 4.4147 6.0699 0.4243 C 0 0 0 0 0 0 3.9458 6.6508 1.4056 O 0 0 0 0 0 0 5.7021 5.2139 0.4890 C 0 0 1 0 0 0 6.3252 5.1192 1.8999 C 0 0 0 0 0 0 6.5281 3.8827 2.5245 N 0 0 0 0 0 0 6.6476 2.8171 1.8376 C 0 0 0 0 0 0 6.6936 2.8729 0.3025 C 0 0 2 0 0 0 5.6024 3.8271 -0.2294 C 0 0 1 0 0 0 5.8539 4.0275 -1.2718 H 0 0 0 0 0 0 4.2136 3.1702 -0.2678 C 0 0 0 0 0 0 3.4532 2.9773 0.9063 C 0 0 0 0 0 0 2.1893 2.3650 0.8403 C 0 0 0 0 0 0 1.6650 1.9342 -0.3916 C 0 0 0 0 0 0 2.4167 2.1159 -1.5824 C 0 0 0 0 0 0 3.6816 2.7366 -1.5021 C 0 0 0 0 0 0 1.9324 1.6998 -2.9116 N 0 3 0 0 0 0 1.7068 2.5903 -3.7321 O 0 0 0 0 0 0 1.9298 0.5019 -3.1900 O 0 5 0 0 0 0 6.7664 1.5242 -0.4322 C 0 0 0 0 0 0 7.1484 1.4648 -1.6008 O 0 0 0 0 0 0 6.4077 0.2600 0.3346 C 0 0 0 0 0 0 7.1281 0.2794 1.6854 C 0 0 0 0 0 0 6.6831 1.4679 2.5520 C 0 0 0 0 0 0 6.7865 6.1983 2.5553 C 0 0 0 0 0 0 1.9979 5.1239 -2.3984 H 0 0 0 0 0 0 1.0871 6.6189 -2.5578 H 0 0 0 0 0 0 2.7343 6.5208 -3.1852 H 0 0 0 0 0 0 1.9393 6.3457 -0.2249 H 0 0 0 0 0 0 2.6646 7.7669 -0.9707 H 0 0 0 0 0 0 6.4392 5.7869 -0.0731 H 0 0 0 0 0 0 3.8187 3.3105 1.8661 H 0 0 0 0 0 0 1.6038 2.2291 1.7375 H 0 0 0 0 0 0 4.2394 2.8698 -2.4164 H 0 0 0 0 0 0 6.6997 -0.6117 -0.2510 H 0 0 0 0 0 0 5.3247 0.2182 0.4642 H 0 0 0 0 0 0 8.2070 0.3210 1.5264 H 0 0 0 0 0 0 6.9349 -0.6523 2.2174 H 0 0 0 0 0 0 7.3246 1.5458 3.4305 H 0 0 0 0 0 0 5.6770 1.2750 2.9279 H 0 0 0 0 0 0 7.6478 3.3447 0.0696 H 0 0 0 0 0 0 7.2439 6.1093 3.5298 H 0 0 0 0 0 0 6.6943 7.1894 2.1362 H 0 0 0 0 0 0 0.4225 1.3685 -0.3856 O 0 5 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 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 27 2 0 0 0 8 9 2 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 43 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 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 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 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M CHG 3 19 1 21 -1 46 -1 M END > ZINC04059991 > 11_R_13_6_10_12 > 61.0141 > 4.88239e-05 > 1 > 6_R_4_7_11_33 > 10_S_22_9_11_43 > 11_R_13_6_10_12 > 6_R_4_7_11_33 > 10_S_22_9_11_43 > 11_R_13_6_10_12 > ZINC04059991-569 $$$$ ZINC04059991 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.2557 6.3562 -2.5396 C 0 0 0 0 0 0 3.1589 7.0191 -1.4956 C 0 0 0 0 0 0 3.9400 6.0127 -0.8820 O 0 0 0 0 0 0 4.7011 6.2916 0.1915 C 0 0 0 0 0 0 4.8778 7.4418 0.6009 O 0 0 0 0 0 0 5.3081 5.0583 0.7870 C 0 0 0 0 0 0 5.8839 5.0261 2.0267 C 0 0 0 0 0 0 6.4309 3.8378 2.5481 N 0 0 0 0 0 0 6.6890 2.8289 1.8112 C 0 0 0 0 0 0 6.5445 2.9212 0.2846 C 0 0 2 0 0 0 5.3395 3.8091 -0.1060 C 0 0 1 0 0 0 5.5469 4.1378 -1.1259 H 0 0 0 0 0 0 4.0121 3.0472 -0.1341 C 0 0 0 0 0 0 3.3496 2.6865 1.0585 C 0 0 0 0 0 0 2.1316 1.9862 1.0070 C 0 0 0 0 0 0 1.5545 1.6408 -0.2284 C 0 0 0 0 0 0 2.2068 1.9982 -1.4392 C 0 0 0 0 0 0 3.4295 2.7003 -1.3720 C 0 0 0 0 0 0 1.6600 1.6886 -2.7739 N 0 3 0 0 0 0 1.3877 2.6433 -3.5037 O 0 0 0 0 0 0 1.6456 0.5190 -3.1534 O 0 5 0 0 0 0 6.6495 1.6026 -0.4991 C 0 0 0 0 0 0 6.8233 1.6056 -1.7174 O 0 0 0 0 0 0 6.6153 0.2950 0.2785 C 0 0 0 0 0 0 7.5544 0.4114 1.4831 C 0 0 0 0 0 0 7.1050 1.5107 2.4599 C 0 0 0 0 0 0 5.9316 6.1966 2.9966 C 0 0 0 0 0 0 1.6059 5.6116 -2.0764 H 0 0 0 0 0 0 1.6220 7.0911 -3.0348 H 0 0 0 0 0 0 2.8435 5.8470 -3.3035 H 0 0 0 0 0 0 2.5526 7.5308 -0.7465 H 0 0 0 0 0 0 3.8082 7.7607 -1.9621 H 0 0 0 0 0 0 7.4284 3.4744 -0.0319 H 0 0 0 0 0 0 3.7585 2.9458 2.0231 H 0 0 0 0 0 0 1.6205 1.7156 1.9190 H 0 0 0 0 0 0 3.9138 2.9697 -2.2981 H 0 0 0 0 0 0 6.9213 -0.5203 -0.3772 H 0 0 0 0 0 0 5.5895 0.0943 0.5919 H 0 0 0 0 0 0 8.5684 0.6188 1.1367 H 0 0 0 0 0 0 7.6030 -0.5442 2.0056 H 0 0 0 0 0 0 7.8927 1.7048 3.1887 H 0 0 0 0 0 0 6.2484 1.1472 3.0295 H 0 0 0 0 0 0 4.9308 6.5945 3.1676 H 0 0 0 0 0 0 6.3364 5.8964 3.9636 H 0 0 0 0 0 0 6.5620 6.9945 2.6040 H 0 0 0 0 0 0 0.3567 0.9856 -0.2006 O 0 5 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 1 0 0 0 6 7 2 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 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 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 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 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M CHG 3 19 1 21 -1 46 -1 M END > ZINC04059991 > 11_S_6_13_10_12 > 67.5991 > 7.76023e-05 > 1 > 10_S_22_9_11_33 > 11_S_6_13_10_12 > 10_S_22_9_11_33 > 11_S_6_13_10_12 > ZINC04059991-570 $$$$ ZINC04063192 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -2.9360 3.0903 2.9071 C 0 0 0 0 0 0 -1.4528 3.5262 2.7554 C 0 0 2 0 0 0 -0.6506 3.0198 3.9847 C 0 0 0 0 0 0 -1.0418 3.6806 5.3240 C 0 0 0 0 0 0 -1.0278 5.2097 5.2538 C 0 0 0 0 0 0 -0.5041 6.0065 6.0977 N 0 0 0 0 0 0 0.0873 5.2879 7.1815 O 0 0 0 0 0 0 -1.7467 5.7647 4.0358 C 0 0 0 0 0 0 -1.2977 5.0785 2.7281 C 0 0 2 0 0 0 -0.2298 5.2916 2.6393 H 0 0 0 0 0 0 -1.9571 5.7128 1.4898 C 0 0 0 0 0 0 -1.3489 5.1444 0.2027 C 0 0 0 0 0 0 -1.4529 3.6078 0.1570 C 0 0 2 0 0 0 -2.5087 3.3475 0.0995 H 0 0 0 0 0 0 -0.8353 2.9571 1.4302 C 0 0 2 0 0 0 0.2185 3.2426 1.4306 H 0 0 0 0 0 0 -0.8489 1.4066 1.3218 C 0 0 0 0 0 0 -0.1657 0.8935 0.0371 C 0 0 0 0 0 0 -0.7937 1.4951 -1.2375 C 0 0 1 0 0 0 -0.8139 3.0058 -1.0875 C 0 0 0 0 0 0 -0.1302 3.6201 -2.0593 C 0 0 0 0 0 0 0.4313 2.6198 -2.9201 C 0 0 0 0 0 0 0.1050 1.3950 -2.4755 C 0 0 0 0 0 0 0.5515 0.1661 -3.1188 C 0 0 0 0 0 0 0.2748 -1.0814 -2.7330 C 0 0 0 0 0 0 0.9191 -2.0106 -3.6548 C 0 0 0 0 0 0 0.8757 -3.2359 -3.6008 O 0 0 0 0 0 0 1.5711 -1.2839 -4.5768 O 0 0 0 0 0 0 1.4170 0.1065 -4.3490 C 0 0 0 0 0 0 -2.2080 0.9515 -1.5292 C 0 0 0 0 0 0 -3.5476 3.3703 2.0517 H 0 0 0 0 0 0 -3.0259 2.0110 3.0242 H 0 0 0 0 0 0 -3.4135 3.5281 3.7815 H 0 0 0 0 0 0 -0.7624 1.9424 4.1000 H 0 0 0 0 0 0 0.4142 3.1917 3.8183 H 0 0 0 0 0 0 -2.0375 3.3629 5.6309 H 0 0 0 0 0 0 -0.3660 3.3061 6.0913 H 0 0 0 0 0 0 0.4345 5.9866 7.7182 H 0 0 0 0 0 0 -1.5510 6.8358 3.9688 H 0 0 0 0 0 0 -2.8210 5.6668 4.1853 H 0 0 0 0 0 0 -1.8116 6.7937 1.5040 H 0 0 0 0 0 0 -3.0355 5.5538 1.5014 H 0 0 0 0 0 0 -0.3027 5.4476 0.1419 H 0 0 0 0 0 0 -1.8509 5.5807 -0.6619 H 0 0 0 0 0 0 -1.8705 1.0311 1.3549 H 0 0 0 0 0 0 -0.3357 0.9595 2.1716 H 0 0 0 0 0 0 -0.2065 -0.1947 0.0140 H 0 0 0 0 0 0 0.8933 1.1542 0.0775 H 0 0 0 0 0 0 0.0432 4.6827 -2.1417 H 0 0 0 0 0 0 1.0496 2.8356 -3.7789 H 0 0 0 0 0 0 -0.3176 -1.4069 -1.8937 H 0 0 0 0 0 0 0.9270 0.5870 -5.1963 H 0 0 0 0 0 0 2.3828 0.5805 -4.1718 H 0 0 0 0 0 0 -2.9039 1.1672 -0.7194 H 0 0 0 0 0 0 -2.6206 1.3998 -2.4338 H 0 0 0 0 0 0 -2.2087 -0.1280 -1.6710 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 15 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 6 2 0 0 0 5 8 1 0 0 0 6 7 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 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 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 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 18 47 1 0 0 0 18 48 1 0 0 0 19 23 1 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 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 2 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 29 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 M END > ZINC04063192 > 2_S_15_9_3_1 > 9_S_2_8_11_10 > 13_R_20_15_12_14 > 15_S_2_13_17_16 > 19_S_23_20_18_30 > 41.3964 > 9.15235e-05 > 1 > 2_S_15_9_3_1 > 9_S_2_8_11_10 > 13_R_20_15_12_14 > 15_S_2_13_17_16 > 19_S_23_20_18_30 > 2_S_15_9_3_1 > 9_S_2_8_11_10 > 13_R_20_15_12_14 > 15_S_2_13_17_16 > 19_S_23_20_18_30 > ZINC04063192-571 $$$$ ZINC04070122 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.3362 8.5800 -0.7225 C 0 0 0 0 0 0 4.9879 8.4623 0.0241 C 0 0 0 0 0 0 5.1825 7.6738 1.3441 C 0 0 0 0 0 0 5.2778 6.1686 1.1256 C 0 0 0 0 0 0 4.8242 5.5122 0.0383 C 0 0 0 0 0 0 4.9859 3.9980 -0.0675 C 0 0 1 0 0 0 5.4591 3.7809 -1.0266 H 0 0 0 0 0 0 5.9096 3.5150 0.9705 N 0 0 0 0 0 0 6.2447 4.1593 2.0998 C 0 0 0 0 0 0 6.8451 3.6071 3.0085 O 0 0 0 0 0 0 5.9207 5.4628 2.1495 N 0 0 0 0 0 0 3.6447 3.2683 -0.0020 C 0 0 0 0 0 0 2.9880 2.9137 -1.1975 C 0 0 0 0 0 0 1.7337 2.2587 -1.1712 C 0 0 0 0 0 0 1.1530 1.9444 0.0784 C 0 0 0 0 0 0 1.7949 2.2900 1.2882 C 0 0 0 0 0 0 3.0414 2.9587 1.2365 C 0 0 0 0 0 0 1.1566 1.9473 2.4628 O 0 0 0 0 0 0 1.7993 2.2426 3.6936 C 0 0 0 0 0 0 -0.0640 1.3152 0.1250 O 0 0 0 0 0 0 0.0338 -0.0930 0.0034 C 0 0 0 0 0 0 1.0357 1.9003 -2.3063 O 0 0 0 0 0 0 1.5019 2.3767 -3.5599 C 0 0 0 0 0 0 4.2272 6.2684 -1.0883 C 0 0 0 0 0 0 3.9753 5.7726 -2.1862 O 0 0 0 0 0 0 3.9281 7.7544 -0.8591 C 0 0 0 0 0 0 4.4955 9.8850 0.3499 C 0 0 0 0 0 0 6.2213 9.1148 -1.6664 H 0 0 0 0 0 0 7.0721 9.1258 -0.1304 H 0 0 0 0 0 0 6.7724 7.6076 -0.9535 H 0 0 0 0 0 0 4.3230 7.8397 1.9961 H 0 0 0 0 0 0 6.0545 8.0384 1.8900 H 0 0 0 0 0 0 6.1945 2.5488 0.9229 H 0 0 0 0 0 0 6.2127 5.9672 2.9726 H 0 0 0 0 0 0 3.4610 3.1664 -2.1341 H 0 0 0 0 0 0 3.5463 3.2445 2.1450 H 0 0 0 0 0 0 1.1784 1.8884 4.5164 H 0 0 0 0 0 0 2.7652 1.7415 3.7707 H 0 0 0 0 0 0 1.9363 3.3169 3.8239 H 0 0 0 0 0 0 0.4637 -0.3826 -0.9563 H 0 0 0 0 0 0 0.6457 -0.5147 0.8022 H 0 0 0 0 0 0 -0.9599 -0.5349 0.0727 H 0 0 0 0 0 0 0.7938 2.0921 -4.3380 H 0 0 0 0 0 0 1.5831 3.4648 -3.5703 H 0 0 0 0 0 0 2.4671 1.9391 -3.8175 H 0 0 0 0 0 0 3.8457 8.2499 -1.8270 H 0 0 0 0 0 0 2.9452 7.8199 -0.3921 H 0 0 0 0 0 0 3.5386 9.8698 0.8733 H 0 0 0 0 0 0 5.2050 10.4186 0.9839 H 0 0 0 0 0 0 4.3591 10.4766 -0.5565 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 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 34 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 22 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 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 25 2 0 0 0 24 26 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 50 1 0 0 0 M END > ZINC04070122 > 6_S_8_5_12_7 > 25.0596 > 6.86046e-05 > 1 > 6_S_8_5_12_7 > 6_S_8_5_12_7 > ZINC04070122-572 $$$$ ZINC04074768 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.1860 -1.7145 -2.6502 C 0 0 0 0 0 0 -0.0090 -2.4738 -2.7834 C 0 0 0 0 0 0 0.3917 -3.3674 -1.7654 C 0 0 0 0 0 0 -0.4201 -3.5207 -0.6035 C 0 0 0 0 0 0 -1.5974 -2.7532 -0.4815 C 0 0 0 0 0 0 -1.9636 -1.8443 -1.4865 C 0 0 0 0 0 0 -3.4437 -0.8621 -1.2769 S 0 0 0 0 0 0 -4.4119 -1.6633 -0.5147 O 0 0 0 0 0 0 -3.8025 -0.2850 -2.5805 O 0 0 0 0 0 0 -2.9317 0.4443 -0.2549 N 0 0 0 0 0 0 -2.3613 1.6766 -0.8208 C 0 0 0 0 0 0 -0.8765 1.5456 -1.2040 C 0 0 0 0 0 0 0.0517 0.8884 -0.1632 C 0 0 0 0 0 0 -0.3717 1.0554 1.3062 C 0 0 0 0 0 0 -1.4412 0.0354 1.7373 C 0 0 0 0 0 0 -2.8640 0.3037 1.2114 C 0 0 0 0 0 0 -0.0806 -4.4397 0.4964 N 0 3 0 0 0 0 -0.1537 -3.9922 1.6375 O 0 0 0 0 0 0 0.2061 -5.6025 0.2314 O 0 5 0 0 0 0 1.5606 -4.0187 -1.9375 N 0 0 0 0 0 0 2.7375 -3.6073 -1.1702 C 0 0 0 0 0 0 4.0835 -4.1541 -1.6783 C 0 0 0 0 0 0 4.3565 -3.8764 -3.1666 C 0 0 0 0 0 0 3.7732 -4.9558 -4.0921 C 0 0 0 0 0 0 2.2382 -5.0070 -4.1175 C 0 0 0 0 0 0 1.6013 -5.2402 -2.7386 C 0 0 0 0 0 0 -1.4879 -1.0241 -3.4247 H 0 0 0 0 0 0 0.6012 -2.3526 -3.6664 H 0 0 0 0 0 0 -2.2225 -2.8526 0.3940 H 0 0 0 0 0 0 -2.4892 2.4931 -0.1095 H 0 0 0 0 0 0 -2.9420 1.9678 -1.6976 H 0 0 0 0 0 0 -0.5067 2.5508 -1.4107 H 0 0 0 0 0 0 -0.7852 1.0151 -2.1511 H 0 0 0 0 0 0 0.1554 -0.1736 -0.3851 H 0 0 0 0 0 0 1.0524 1.3017 -0.2951 H 0 0 0 0 0 0 0.5089 0.8921 1.9290 H 0 0 0 0 0 0 -0.6935 2.0767 1.5125 H 0 0 0 0 0 0 -1.4902 0.0335 2.8271 H 0 0 0 0 0 0 -1.1182 -0.9694 1.4726 H 0 0 0 0 0 0 -3.2631 1.2087 1.6707 H 0 0 0 0 0 0 -3.5296 -0.4991 1.5313 H 0 0 0 0 0 0 2.7805 -2.5169 -1.1711 H 0 0 0 0 0 0 2.6065 -3.9049 -0.1289 H 0 0 0 0 0 0 4.1706 -5.2205 -1.4671 H 0 0 0 0 0 0 4.8703 -3.6825 -1.0885 H 0 0 0 0 0 0 5.4359 -3.8505 -3.3201 H 0 0 0 0 0 0 3.9885 -2.8883 -3.4456 H 0 0 0 0 0 0 4.1644 -5.9321 -3.8032 H 0 0 0 0 0 0 4.1317 -4.7818 -5.1072 H 0 0 0 0 0 0 1.9418 -5.8253 -4.7747 H 0 0 0 0 0 0 1.8376 -4.1031 -4.5755 H 0 0 0 0 0 0 2.1163 -6.0361 -2.1988 H 0 0 0 0 0 0 0.5800 -5.5990 -2.8788 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 20 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 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 38 1 0 0 0 15 39 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 20 26 1 0 0 0 20 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 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 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 52 1 0 0 0 26 53 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04074768 > 24.3456 > 8.94136e-05 > 1 > ZINC04074768-573 $$$$ ZINC04081955 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -3.3539 7.5768 0.6634 C 0 0 0 0 0 0 -1.9961 7.3387 -0.0118 C 0 0 1 0 0 0 -1.7512 8.2456 -0.5678 H 0 0 0 0 0 0 -0.8580 7.0701 0.9969 C 0 0 0 0 0 0 -1.0908 5.8229 1.8649 C 0 0 0 0 0 0 0.2067 5.1916 2.3972 C 0 0 0 0 0 0 -0.0238 3.7494 2.8505 C 0 0 0 0 0 0 -0.1702 3.3535 4.0513 N 0 0 0 0 0 0 -0.1102 4.4564 4.9580 O 0 0 0 0 0 0 -0.1065 2.7525 1.7027 C 0 0 0 0 0 0 -1.5116 2.1355 1.5525 C 0 0 0 0 0 0 -1.6485 1.2308 0.3146 C 0 0 0 0 0 0 -1.7245 1.9242 -1.0406 C 0 0 0 0 0 0 -1.9766 3.2258 -1.2990 C 0 0 0 0 0 0 -2.1422 3.7978 -2.6614 C 0 0 0 0 0 0 -2.5976 2.9255 -3.6809 C 0 0 0 0 0 0 -2.7013 3.3219 -5.0236 C 0 0 0 0 0 0 -2.3145 4.6328 -5.3691 C 0 0 0 0 0 0 -1.8547 5.5272 -4.3869 C 0 0 0 0 0 0 -1.7890 5.1399 -3.0156 C 0 0 0 0 0 0 -1.3437 6.1695 -2.0213 C 0 0 0 0 0 0 -0.4092 6.9462 -2.2386 O 0 0 0 0 0 0 -2.1408 6.2568 -0.9331 O 0 0 0 0 0 0 -1.4837 6.7719 -4.8250 O 0 0 0 0 0 0 -3.1672 2.3840 -5.9198 O 0 0 0 0 0 0 -3.2917 2.7654 -7.2823 C 0 0 0 0 0 0 -3.7007 6.6910 1.1960 H 0 0 0 0 0 0 -3.2980 8.3978 1.3784 H 0 0 0 0 0 0 -4.1136 7.8337 -0.0752 H 0 0 0 0 0 0 0.0743 6.9658 0.4408 H 0 0 0 0 0 0 -0.7158 7.9392 1.6403 H 0 0 0 0 0 0 -1.7576 6.0562 2.6961 H 0 0 0 0 0 0 -1.6211 5.0863 1.2683 H 0 0 0 0 0 0 0.9665 5.1786 1.6157 H 0 0 0 0 0 0 0.6334 5.8040 3.1911 H 0 0 0 0 0 0 -0.2248 4.0310 5.7964 H 0 0 0 0 0 0 0.1819 3.2378 0.7702 H 0 0 0 0 0 0 0.6287 1.9654 1.8727 H 0 0 0 0 0 0 -2.2869 2.9012 1.5487 H 0 0 0 0 0 0 -1.7135 1.5341 2.4405 H 0 0 0 0 0 0 -2.5499 0.6245 0.4129 H 0 0 0 0 0 0 -0.8164 0.5258 0.2905 H 0 0 0 0 0 0 -1.5738 1.2478 -1.8693 H 0 0 0 0 0 0 -2.1672 3.8818 -0.4692 H 0 0 0 0 0 0 -2.8944 1.9147 -3.4454 H 0 0 0 0 0 0 -2.3577 4.9814 -6.3895 H 0 0 0 0 0 0 -0.9613 7.2463 -4.1877 H 0 0 0 0 0 0 -2.3256 3.0367 -7.7100 H 0 0 0 0 0 0 -3.6819 1.9255 -7.8570 H 0 0 0 0 0 0 -3.9869 3.5976 -7.4017 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 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 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 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 13 1 0 0 0 12 41 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 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 25 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC04081955 > 2_S_23_4_1_3 > 47.2917 > 9.86397e-05 > 1 > 2_S_23_4_1_3 > 2_S_23_4_1_3 > ZINC04081955-574 $$$$ ZINC04095311 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.1726 2.0176 -4.6149 C 0 0 0 0 0 0 -0.6842 2.4598 -3.4283 C 0 0 0 0 0 0 -0.2354 1.7732 -2.2730 O 0 0 0 0 0 0 -0.9688 2.1173 -1.1098 C 0 0 0 0 0 0 -0.4161 1.3088 0.0698 C 0 0 0 0 0 0 -1.0368 1.7043 1.3331 N 0 0 0 0 0 0 -2.0260 1.0129 2.0418 C 0 0 0 0 0 0 -2.6862 -0.2671 1.7647 C 0 0 0 0 0 0 -2.4368 -0.9652 0.7865 O 0 0 0 0 0 0 -3.6083 -0.6108 2.6826 N 0 0 0 0 0 0 -4.0848 -1.4842 2.5362 H 0 0 0 0 0 0 -3.9759 0.0929 3.7836 C 0 0 0 0 0 0 -4.8433 -0.3575 4.5293 O 0 0 0 0 0 0 -3.3555 1.2910 4.0118 N 0 0 0 0 0 0 -2.3573 1.7640 3.1182 C 0 0 0 0 0 0 -1.6317 2.9424 3.1376 N 0 0 0 0 0 0 -0.8482 2.8437 2.0614 C 0 0 0 0 0 0 0.0445 3.8633 1.7006 N 0 0 0 0 0 0 1.3815 3.6609 1.1247 C 0 0 0 0 0 0 2.4652 4.7120 1.4434 C 0 0 0 0 0 0 2.6483 4.9989 2.9420 C 0 0 0 0 0 0 1.6967 6.0909 3.4481 C 0 0 0 0 0 0 0.2157 5.6938 3.3964 C 0 0 0 0 0 0 -0.2681 5.2625 1.9999 C 0 0 0 0 0 0 -3.7188 2.0956 5.1793 C 0 0 0 0 0 0 0.0878 0.9430 -4.7774 H 0 0 0 0 0 0 -0.1375 2.5211 -5.5305 H 0 0 0 0 0 0 1.2242 2.2483 -4.4441 H 0 0 0 0 0 0 -1.7341 2.2328 -3.6204 H 0 0 0 0 0 0 -0.5978 3.5383 -3.2864 H 0 0 0 0 0 0 -2.0283 1.8957 -1.2487 H 0 0 0 0 0 0 -0.8795 3.1881 -0.9211 H 0 0 0 0 0 0 -0.5658 0.2487 -0.1150 H 0 0 0 0 0 0 0.6623 1.4091 0.1415 H 0 0 0 0 0 0 1.7512 2.7013 1.4878 H 0 0 0 0 0 0 1.2911 3.5767 0.0414 H 0 0 0 0 0 0 2.2914 5.6371 0.8931 H 0 0 0 0 0 0 3.4085 4.3289 1.0520 H 0 0 0 0 0 0 3.6714 5.3366 3.1109 H 0 0 0 0 0 0 2.5306 4.0843 3.5249 H 0 0 0 0 0 0 1.8492 7.0037 2.8710 H 0 0 0 0 0 0 1.9561 6.3417 4.4772 H 0 0 0 0 0 0 -0.3745 6.5531 3.7161 H 0 0 0 0 0 0 0.0104 4.9107 4.1273 H 0 0 0 0 0 0 0.1000 5.9336 1.2239 H 0 0 0 0 0 0 -1.3540 5.3666 1.9689 H 0 0 0 0 0 0 -3.5828 1.5213 6.0967 H 0 0 0 0 0 0 -3.1173 3.0005 5.2666 H 0 0 0 0 0 0 -4.7652 2.3973 5.1210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 15 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 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 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 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 45 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 M END > ZINC04095311 > -30.1996 > 7.38834e-05 > 1 > ZINC04095311-575 $$$$ ZINC04095311 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.6397 2.6847 -4.7688 C 0 0 0 0 0 0 -1.4331 2.7988 -3.4670 C 0 0 0 0 0 0 -0.6906 2.1718 -2.4347 O 0 0 0 0 0 0 -1.3318 2.2251 -1.1762 C 0 0 0 0 0 0 -0.4474 1.4690 -0.1736 C 0 0 0 0 0 0 -0.8490 1.6965 1.2277 N 0 0 0 0 0 0 -1.8982 1.1290 1.9080 C 0 0 0 0 0 0 -2.9575 0.1646 1.4846 C 0 0 0 0 0 0 -3.0302 -0.2749 0.3437 O 0 0 0 0 0 0 -3.8165 -0.1693 2.4645 N 0 0 0 0 0 0 -4.5464 -0.8193 2.2156 H 0 0 0 0 0 0 -3.8160 0.2629 3.7486 C 0 0 0 0 0 0 -4.6710 -0.1353 4.5282 O 0 0 0 0 0 0 -2.8407 1.1438 4.1292 N 0 0 0 0 0 0 -1.8713 1.5697 3.1830 C 0 0 0 0 0 0 -0.1863 2.4836 2.1080 C 0 0 0 0 0 0 0.9069 3.2267 1.8912 N 0 0 0 0 0 0 2.0622 3.1438 2.7896 C 0 0 0 0 0 0 2.5836 4.5031 3.2963 C 0 0 0 0 0 0 1.4932 5.5182 3.6889 C 0 0 0 0 0 0 0.9912 6.3439 2.4897 C 0 0 0 0 0 0 0.1926 5.5547 1.4380 C 0 0 0 0 0 0 0.9211 4.3091 0.9062 C 0 0 0 0 0 0 -2.8086 1.6321 5.5120 C 0 0 0 0 0 0 -0.4686 1.6406 -5.0322 H 0 0 0 0 0 0 -1.1738 3.1541 -5.5952 H 0 0 0 0 0 0 0.3322 3.1705 -4.6797 H 0 0 0 0 0 0 -2.4063 2.3184 -3.5803 H 0 0 0 0 0 0 -1.6065 3.8490 -3.2268 H 0 0 0 0 0 0 -2.3219 1.7714 -1.2347 H 0 0 0 0 0 0 -1.4671 3.2648 -0.8762 H 0 0 0 0 0 0 -0.4833 0.3977 -0.3758 H 0 0 0 0 0 0 0.5985 1.7543 -0.2941 H 0 0 0 0 0 0 1.8249 2.5165 3.6496 H 0 0 0 0 0 0 2.8688 2.6240 2.2689 H 0 0 0 0 0 0 3.2466 4.9493 2.5531 H 0 0 0 0 0 0 3.2240 4.3156 4.1597 H 0 0 0 0 0 0 1.9257 6.2159 4.4081 H 0 0 0 0 0 0 0.6673 5.0331 4.2073 H 0 0 0 0 0 0 1.8430 6.8248 2.0056 H 0 0 0 0 0 0 0.3695 7.1620 2.8564 H 0 0 0 0 0 0 -0.0035 6.2235 0.5981 H 0 0 0 0 0 0 -0.7886 5.2881 1.8307 H 0 0 0 0 0 0 1.9452 4.5583 0.6225 H 0 0 0 0 0 0 0.4456 3.9878 -0.0174 H 0 0 0 0 0 0 -2.6738 0.8010 6.2075 H 0 0 0 0 0 0 -2.0087 2.3480 5.6964 H 0 0 0 0 0 0 -3.7506 2.1223 5.7675 H 0 0 0 0 0 0 -0.7990 2.4098 3.3028 N 0 3 0 0 0 0 -0.4992 2.9206 4.1218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 15 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 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 49 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 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 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 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04095311 > -9.98801 > 0.000125639 > 1 > ZINC04095311-576 $$$$ ZINC04098189 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.8645 1.8993 4.0397 C 0 0 0 0 0 0 -0.2164 1.2374 2.8314 C 0 0 0 0 0 0 -0.5340 1.6595 1.5901 C 0 0 0 0 0 0 -0.0249 1.1019 0.2707 C 0 0 2 0 0 0 -0.0379 0.0168 0.3075 H 0 0 0 0 0 0 1.3599 1.6424 -0.1590 C 0 0 1 0 0 0 1.7831 2.2943 0.6063 H 0 0 0 0 0 0 2.3897 0.5436 -0.5367 C 0 0 1 0 0 0 3.0771 1.0254 -1.2340 H 0 0 0 0 0 0 3.3081 0.0287 0.6032 C 0 0 0 0 0 0 2.6903 -0.5237 1.9090 C 0 0 2 0 0 0 1.5889 -1.5255 1.7130 C 0 0 0 0 0 0 0.5291 -1.1464 2.4147 C 0 0 0 0 0 0 0.8240 0.1484 3.1232 C 0 0 1 0 0 0 2.0704 0.5524 2.6246 O 0 0 0 0 0 0 0.9119 -0.1292 4.4964 O 0 0 0 0 0 0 3.7861 -1.1054 2.8159 C 0 0 0 0 0 0 1.7519 -0.5206 -1.2412 O 0 0 0 0 0 0 2.3674 -1.1443 -2.2611 C 0 0 0 0 0 0 3.5124 -0.9120 -2.6485 O 0 0 0 0 0 0 1.4795 -2.2140 -2.9135 C 0 0 0 0 0 0 2.1434 -2.8451 -4.1512 C 0 0 0 0 0 0 1.0637 -3.2896 -1.8941 C 0 0 0 0 0 0 1.0244 2.4962 -1.3521 C 0 0 0 0 0 0 1.8298 3.3464 -2.0139 C 0 0 0 0 0 0 -0.3783 2.2910 -1.6909 C 0 0 0 0 0 0 -0.9771 2.7750 -2.6483 O 0 0 0 0 0 0 -0.9081 1.4748 -0.7806 O 0 0 0 0 0 0 -0.1128 2.3924 4.6560 H 0 0 0 0 0 0 -1.5955 2.6523 3.7443 H 0 0 0 0 0 0 -1.3853 1.1582 4.6475 H 0 0 0 0 0 0 -1.2541 2.4579 1.4879 H 0 0 0 0 0 0 3.9641 -0.7337 0.1813 H 0 0 0 0 0 0 3.9758 0.8455 0.8789 H 0 0 0 0 0 0 1.6813 -2.4111 1.1026 H 0 0 0 0 0 0 -0.4175 -1.6612 2.4869 H 0 0 0 0 0 0 1.1720 0.6730 4.9206 H 0 0 0 0 0 0 4.5433 -0.3566 3.0491 H 0 0 0 0 0 0 3.3717 -1.4551 3.7623 H 0 0 0 0 0 0 4.2866 -1.9511 2.3437 H 0 0 0 0 0 0 0.5783 -1.6987 -3.2475 H 0 0 0 0 0 0 3.0459 -3.3954 -3.8821 H 0 0 0 0 0 0 1.4659 -3.5377 -4.6504 H 0 0 0 0 0 0 2.4258 -2.0835 -4.8794 H 0 0 0 0 0 0 1.9328 -3.8043 -1.4826 H 0 0 0 0 0 0 0.5052 -2.8576 -1.0629 H 0 0 0 0 0 0 0.4217 -4.0388 -2.3575 H 0 0 0 0 0 0 2.8614 3.4836 -1.7274 H 0 0 0 0 0 0 1.4630 3.9163 -2.8568 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 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 17 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 1 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 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 22 1 0 0 0 21 23 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 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 27 2 0 0 0 26 28 1 0 0 0 M END > ZINC04098189 > 4_R_28_6_3_5 > 6_R_4_8_24_7 > 8_R_18_6_10_9 > 11_R_15_12_10_17 > 14_R_15_16_2_13 > -13.2877 > 7.50489e-05 > 1 > 4_R_28_6_3_5 > 6_R_4_8_24_7 > 8_R_18_6_10_9 > 11_R_15_12_10_17 > 14_R_15_16_2_13 > 4_R_28_6_3_5 > 6_R_4_8_24_7 > 8_R_18_6_10_9 > 11_R_15_12_10_17 > 14_R_15_16_2_13 > ZINC04098189-577 $$$$ ZINC04101742 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.1645 5.7899 4.9057 C 0 0 0 0 0 0 -2.3986 6.0910 3.6463 C 0 0 0 0 0 0 -1.7532 7.3420 3.2754 C 0 0 0 0 0 0 -1.1316 7.0652 2.0291 C 0 0 0 0 0 0 -0.3544 7.9831 1.3136 C 0 0 0 0 0 0 -0.1720 9.2653 1.8447 C 0 0 0 0 0 0 -0.7810 9.6182 3.0628 C 0 0 0 0 0 0 -1.5680 8.6699 3.7863 C 0 0 0 0 0 0 -2.1843 9.1360 5.0611 C 0 0 0 0 0 0 -3.0748 8.5718 5.6918 O 0 0 0 0 0 0 -1.6503 10.4590 5.5913 C 0 0 0 0 0 0 -1.4409 11.4679 4.4513 C 0 0 0 0 0 0 -0.5465 10.9063 3.4977 O 0 0 0 0 0 0 -2.7464 11.8887 3.7403 C 0 0 0 0 0 0 -0.7270 12.7166 4.9910 C 0 0 0 0 0 0 -1.3988 5.7786 1.6385 O 0 0 0 0 0 0 -2.1721 5.1979 2.6112 C 0 0 0 0 0 0 -2.5845 3.7891 2.3693 C 0 0 0 0 0 0 -3.3334 3.1768 3.1285 O 0 0 0 0 0 0 -2.0814 3.2362 1.2632 N 0 0 0 0 0 0 -2.3257 1.8830 0.7954 C 0 0 0 0 0 0 -2.2692 1.8678 -0.7354 C 0 0 2 0 0 0 -3.0578 2.4993 -1.1505 H 0 0 0 0 0 0 -2.3349 0.4763 -1.3609 C 0 0 0 0 0 0 -1.5522 0.6256 -2.6597 C 0 0 0 0 0 0 -0.8961 2.0048 -2.5525 C 0 0 0 0 0 0 -1.0127 2.3525 -1.1809 O 0 0 0 0 0 0 -2.6027 6.0899 5.7896 H 0 0 0 0 0 0 -4.1230 6.3088 4.9187 H 0 0 0 0 0 0 -3.3749 4.7303 5.0344 H 0 0 0 0 0 0 0.0966 7.7023 0.3738 H 0 0 0 0 0 0 0.4272 9.9895 1.3124 H 0 0 0 0 0 0 -2.3442 10.8546 6.3328 H 0 0 0 0 0 0 -0.7090 10.2609 6.1033 H 0 0 0 0 0 0 -3.4470 12.3455 4.4400 H 0 0 0 0 0 0 -2.5444 12.6177 2.9549 H 0 0 0 0 0 0 -3.2569 11.0492 3.2680 H 0 0 0 0 0 0 0.2261 12.4581 5.4537 H 0 0 0 0 0 0 -0.5164 13.4276 4.1913 H 0 0 0 0 0 0 -1.3314 13.2293 5.7399 H 0 0 0 0 0 0 -1.4747 3.8224 0.7052 H 0 0 0 0 0 0 -3.2963 1.5181 1.1367 H 0 0 0 0 0 0 -1.5655 1.2256 1.2187 H 0 0 0 0 0 0 -1.8380 -0.2527 -0.7193 H 0 0 0 0 0 0 -3.3604 0.1406 -1.5174 H 0 0 0 0 0 0 -0.8015 -0.1608 -2.7455 H 0 0 0 0 0 0 -2.1982 0.5687 -3.5365 H 0 0 0 0 0 0 0.1455 2.0023 -2.8750 H 0 0 0 0 0 0 -1.4368 2.7363 -3.1554 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 17 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 16 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 13 1 0 0 0 7 8 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 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 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 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 21 43 1 0 0 0 22 23 1 0 0 0 22 27 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 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 M END > ZINC04101742 > 22_S_27_21_24_23 > 9.97596 > 0.000117806 > 1 > 22_S_27_21_24_23 > 22_S_27_21_24_23 > ZINC04101742-578 $$$$ ZINC04102734 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1326 -0.8584 1.6190 C 0 0 0 0 0 0 -1.7635 -0.3681 0.1998 C 0 0 0 0 0 0 -0.5172 0.5449 0.2547 C 0 0 0 0 0 0 -0.8415 1.9175 0.8252 C 0 0 0 0 0 0 0.2515 2.4662 1.3758 O 0 0 0 0 0 0 -2.0568 2.5058 0.8437 C 0 0 0 0 0 0 -3.1943 1.7831 0.2184 C 0 0 0 0 0 0 -4.3318 2.2497 0.1563 O 0 0 0 0 0 0 -2.9347 0.4192 -0.4357 C 0 0 0 0 0 0 -2.2356 4.0924 1.6228 S 0 0 0 0 0 0 -3.7263 3.8680 2.5307 C 0 0 0 0 0 0 -3.8016 3.0444 3.5805 N 0 0 0 0 0 0 -5.1338 3.1408 3.9585 C 0 0 0 0 0 0 -5.7995 4.0059 3.1667 C 0 0 0 0 0 0 -4.8910 4.4949 2.2310 N 0 0 0 0 0 0 -5.1522 5.4406 1.1555 C 0 0 0 0 0 0 -7.2217 4.2969 3.3312 C 0 0 0 0 0 0 -7.7900 5.1038 2.5926 O 0 0 0 0 0 0 -7.8228 3.6142 4.3497 N 0 0 0 0 0 0 -7.1803 2.7213 5.1825 C 0 0 0 0 0 0 -7.7912 2.1413 6.0853 O 0 0 0 0 0 0 -5.8425 2.4878 4.9935 N 0 0 0 0 0 0 -5.1302 1.5442 5.8596 C 0 0 0 0 0 0 -9.2615 3.8356 4.5947 C 0 0 0 0 0 0 -1.4545 -1.6003 -0.6707 C 0 0 0 0 0 0 -1.3225 -1.4410 2.0595 H 0 0 0 0 0 0 -2.3412 -0.0364 2.3050 H 0 0 0 0 0 0 -3.0175 -1.4957 1.6012 H 0 0 0 0 0 0 0.2775 0.0708 0.8343 H 0 0 0 0 0 0 -0.1153 0.6977 -0.7482 H 0 0 0 0 0 0 -0.0102 3.2940 1.7535 H 0 0 0 0 0 0 -2.7303 0.6029 -1.4904 H 0 0 0 0 0 0 -3.8523 -0.1680 -0.3951 H 0 0 0 0 0 0 -5.8231 4.9837 0.4272 H 0 0 0 0 0 0 -5.6212 6.3391 1.5568 H 0 0 0 0 0 0 -4.2340 5.7303 0.6466 H 0 0 0 0 0 0 -5.2041 1.8532 6.9032 H 0 0 0 0 0 0 -5.5630 0.5469 5.7714 H 0 0 0 0 0 0 -4.0708 1.4656 5.6155 H 0 0 0 0 0 0 -9.8089 2.8951 4.5130 H 0 0 0 0 0 0 -9.4182 4.2242 5.6022 H 0 0 0 0 0 0 -9.7382 4.5365 3.9080 H 0 0 0 0 0 0 -2.3132 -2.2700 -0.7329 H 0 0 0 0 0 0 -1.1891 -1.3158 -1.6898 H 0 0 0 0 0 0 -0.6202 -2.1748 -0.2658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 32 1 0 0 0 9 33 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 13 22 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 34 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 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04102734 > -4.75689 > 7.09249e-05 > 1 > ZINC04102734-579 $$$$ ZINC04102734 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5980 -0.3699 2.0882 C 0 0 0 0 0 0 -1.5942 -0.1038 0.9429 C 0 0 0 0 0 0 -0.9189 1.2794 1.1159 C 0 0 0 0 0 0 -1.8620 2.4536 0.8347 C 0 0 0 0 0 0 -1.8888 3.4224 1.5964 O 0 0 0 0 0 0 -2.6621 2.4119 -0.4821 C 0 0 0 0 0 0 -3.2236 0.9996 -0.7307 C 0 0 0 0 0 0 -4.3164 0.8076 -1.2640 O 0 0 0 0 0 0 -2.2976 -0.1866 -0.4356 C 0 0 0 0 0 0 -3.9330 3.7313 -0.6168 S 0 0 0 0 0 0 -4.7777 3.5339 0.9219 C 0 0 0 0 0 0 -5.0650 2.3480 1.4685 N 0 0 0 0 0 0 -5.6945 2.6838 2.6568 C 0 0 0 0 0 0 -5.7740 4.0213 2.7966 C 0 0 0 0 0 0 -5.1904 4.5906 1.6668 N 0 0 0 0 0 0 -5.0399 6.0091 1.3739 C 0 0 0 0 0 0 -6.3723 4.6590 3.9670 C 0 0 0 0 0 0 -6.4348 5.8870 4.0542 O 0 0 0 0 0 0 -6.8281 3.7860 4.9134 N 0 0 0 0 0 0 -6.7567 2.4116 4.8131 C 0 0 0 0 0 0 -7.1717 1.6857 5.7217 O 0 0 0 0 0 0 -6.2117 1.8602 3.6822 N 0 0 0 0 0 0 -6.1292 0.4050 3.5278 C 0 0 0 0 0 0 -7.4377 4.3326 6.1416 C 0 0 0 0 0 0 -0.5060 -1.1925 1.0042 C 0 0 0 0 0 0 -2.1068 -0.3467 3.0620 H 0 0 0 0 0 0 -3.4016 0.3641 2.1216 H 0 0 0 0 0 0 -3.0678 -1.3492 1.9862 H 0 0 0 0 0 0 -0.5198 1.3842 2.1254 H 0 0 0 0 0 0 -0.0710 1.3726 0.4371 H 0 0 0 0 0 0 -1.9487 2.5970 -1.2835 H 0 0 0 0 0 0 -1.5567 -0.2240 -1.2343 H 0 0 0 0 0 0 -2.8773 -1.1074 -0.5107 H 0 0 0 0 0 0 -6.0007 6.5129 1.4797 H 0 0 0 0 0 0 -4.3278 6.4510 2.0711 H 0 0 0 0 0 0 -4.6820 6.1730 0.3585 H 0 0 0 0 0 0 -5.3312 0.0058 4.1543 H 0 0 0 0 0 0 -7.0635 -0.0774 3.8195 H 0 0 0 0 0 0 -5.9284 0.1101 2.4974 H 0 0 0 0 0 0 -8.4531 3.9519 6.2638 H 0 0 0 0 0 0 -6.8615 4.0277 7.0166 H 0 0 0 0 0 0 -7.5060 5.4209 6.1711 H 0 0 0 0 0 0 -0.9324 -2.1899 0.8858 H 0 0 0 0 0 0 0.2394 -1.0630 0.2183 H 0 0 0 0 0 0 0.0222 -1.1764 1.9587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 31 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 32 1 0 0 0 9 33 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 13 22 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 34 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 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04102734 > -6.83613 > 5.86261e-05 > 1 > ZINC04102734-580 $$$$ ZINC04102734 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1597 0.1078 2.2417 C 0 0 0 0 0 0 -1.0601 -0.1192 0.7157 C 0 0 0 0 0 0 -0.5490 1.1632 0.0174 C 0 0 0 0 0 0 -1.6302 2.2292 -0.1079 C 0 0 0 0 0 0 -1.0822 3.4444 -0.2585 O 0 0 0 0 0 0 -2.9645 2.0253 -0.0490 C 0 0 0 0 0 0 -3.4506 0.6381 0.1430 C 0 0 0 0 0 0 -4.6434 0.3783 0.3323 O 0 0 0 0 0 0 -2.4345 -0.5090 0.1193 C 0 0 0 0 0 0 -4.0680 3.4101 -0.2263 S 0 0 0 0 0 0 -5.0110 3.3798 1.2651 C 0 0 0 0 0 0 -6.4235 2.7227 2.8188 C 0 0 0 0 0 0 -5.9502 3.9305 3.1747 C 0 0 0 0 0 0 -5.0584 4.3438 2.2113 N 0 0 0 0 0 0 -4.2745 5.5893 2.1430 C 0 0 0 0 0 0 -6.4241 4.5688 4.4401 C 0 0 0 0 0 0 -6.0052 5.6794 4.7605 O 0 0 0 0 0 0 -7.3189 3.8295 5.1596 N 0 0 0 0 0 0 -7.7895 2.5872 4.7976 C 0 0 0 0 0 0 -8.5956 1.9768 5.4969 O 0 0 0 0 0 0 -7.3440 2.0259 3.6314 N 0 0 0 0 0 0 -7.8307 0.6994 3.2302 C 0 0 0 0 0 0 -7.8345 4.3885 6.4258 C 0 0 0 0 0 0 -0.0634 -1.2664 0.4659 C 0 0 0 0 0 0 -0.1810 0.3268 2.6718 H 0 0 0 0 0 0 -1.8131 0.9402 2.5019 H 0 0 0 0 0 0 -1.5400 -0.7795 2.7501 H 0 0 0 0 0 0 0.3237 1.5549 0.5442 H 0 0 0 0 0 0 -0.2142 0.9251 -0.9945 H 0 0 0 0 0 0 -0.1451 3.3401 -0.3441 H 0 0 0 0 0 0 -2.3147 -0.8172 -0.9200 H 0 0 0 0 0 0 -2.8500 -1.3664 0.6496 H 0 0 0 0 0 0 -4.8524 6.3533 1.6209 H 0 0 0 0 0 0 -4.0344 5.9413 3.1467 H 0 0 0 0 0 0 -3.3351 5.4223 1.6134 H 0 0 0 0 0 0 -7.6186 -0.0393 4.0061 H 0 0 0 0 0 0 -8.9127 0.7173 3.0833 H 0 0 0 0 0 0 -7.3814 0.3347 2.3068 H 0 0 0 0 0 0 -7.5958 3.7276 7.2613 H 0 0 0 0 0 0 -7.4415 5.3730 6.6859 H 0 0 0 0 0 0 -8.9209 4.4877 6.3857 H 0 0 0 0 0 0 -0.3859 -2.1899 0.9490 H 0 0 0 0 0 0 0.0478 -1.4807 -0.5981 H 0 0 0 0 0 0 0.9285 -1.0272 0.8526 H 0 0 0 0 0 0 -5.8401 2.3891 1.6297 N 0 3 0 0 0 0 -5.8989 1.5098 1.1139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 45 2 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04102734 > 8.23817 > 7.80231e-05 > 1 > ZINC04102734-581 $$$$ ZINC04102734 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.8429 -0.4620 2.1691 C 0 0 0 0 0 0 -1.2314 -0.1278 0.7878 C 0 0 0 0 0 0 -0.7061 1.3388 0.7761 C 0 0 0 0 0 0 -1.8479 2.3577 0.6962 C 0 0 0 0 0 0 -2.0280 3.2026 1.5736 O 0 0 0 0 0 0 -2.8069 2.1773 -0.4863 C 0 0 0 0 0 0 -3.3485 0.7491 -0.3504 C 0 0 0 0 0 0 -4.5443 0.5048 -0.1534 O 0 0 0 0 0 0 -2.2864 -0.3546 -0.3355 C 0 0 0 0 0 0 -4.1187 3.4579 -0.5599 S 0 0 0 0 0 0 -4.9332 3.4536 1.0039 C 0 0 0 0 0 0 -6.0818 2.7590 2.7432 C 0 0 0 0 0 0 -5.7893 4.0586 2.9332 C 0 0 0 0 0 0 -5.0698 4.4992 1.8468 N 0 0 0 0 0 0 -4.5084 5.8330 1.5740 C 0 0 0 0 0 0 -6.2546 4.7498 4.1738 C 0 0 0 0 0 0 -6.0144 5.9441 4.3410 O 0 0 0 0 0 0 -6.9412 3.9596 5.0511 N 0 0 0 0 0 0 -7.2302 2.6280 4.8556 C 0 0 0 0 0 0 -7.8544 1.9763 5.6908 O 0 0 0 0 0 0 -6.8107 2.0224 3.7021 N 0 0 0 0 0 0 -7.1164 0.6043 3.4729 C 0 0 0 0 0 0 -7.4257 4.5630 6.3093 C 0 0 0 0 0 0 -0.0442 -1.0788 0.5480 C 0 0 0 0 0 0 -1.1049 -0.3457 2.9649 H 0 0 0 0 0 0 -2.6901 0.1741 2.4248 H 0 0 0 0 0 0 -2.1911 -1.4956 2.2081 H 0 0 0 0 0 0 -0.1012 1.5416 1.6611 H 0 0 0 0 0 0 -0.0566 1.5016 -0.0850 H 0 0 0 0 0 0 -2.2283 2.2361 -1.4081 H 0 0 0 0 0 0 -1.8018 -0.3619 -1.3128 H 0 0 0 0 0 0 -2.7703 -1.3258 -0.2236 H 0 0 0 0 0 0 -5.2077 6.4029 0.9607 H 0 0 0 0 0 0 -4.3224 6.3677 2.5052 H 0 0 0 0 0 0 -3.5569 5.7400 1.0479 H 0 0 0 0 0 0 -6.6876 -0.0132 4.2650 H 0 0 0 0 0 0 -8.1960 0.4395 3.4784 H 0 0 0 0 0 0 -6.7352 0.2271 2.5244 H 0 0 0 0 0 0 -7.0242 4.0270 7.1714 H 0 0 0 0 0 0 -7.1597 5.6126 6.4464 H 0 0 0 0 0 0 -8.5144 4.5063 6.3650 H 0 0 0 0 0 0 -0.3580 -2.1240 0.5574 H 0 0 0 0 0 0 0.4346 -0.8942 -0.4149 H 0 0 0 0 0 0 0.7226 -0.9650 1.3161 H 0 0 0 0 0 0 -5.5574 2.3913 1.5360 N 0 3 0 0 0 0 -5.5872 1.4823 1.0745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 45 2 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04102734 > 3.83339 > 9.6035e-05 > 1 > ZINC04102734-582 $$$$ ZINC04117514 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.1825 -1.3421 3.7859 C 0 0 0 0 0 0 0.4956 -0.3589 2.6523 C 0 0 0 0 0 0 -1.0211 0.5070 2.1285 S 0 0 0 0 0 0 -1.5299 1.2433 3.2926 O 0 0 0 0 0 0 -1.8838 -0.4440 1.4168 O 0 0 0 0 0 0 -0.4258 1.6554 0.9896 N 0 0 0 0 0 0 -0.0569 1.1463 -0.3484 C 0 0 0 0 0 0 -1.2844 1.0858 -1.2881 C 0 0 0 0 0 0 -1.9698 2.3788 -1.3412 N 0 0 0 0 0 0 -2.3719 2.8098 -0.0012 C 0 0 0 0 0 0 -1.1399 2.9450 0.9106 C 0 0 0 0 0 0 -2.0188 3.1624 -2.4445 C 0 0 0 0 0 0 -2.2059 2.5885 -3.7162 C 0 0 0 0 0 0 -2.2605 3.4003 -4.8625 C 0 0 0 0 0 0 -2.1274 4.8077 -4.7847 C 0 0 0 0 0 0 -1.9356 5.4005 -3.4969 C 0 0 0 0 0 0 -1.8865 4.5654 -2.3532 C 0 0 0 0 0 0 -1.8035 6.7388 -3.3293 N 0 0 0 0 0 0 -1.6197 7.4766 -2.0910 C 0 0 0 0 0 0 -2.7916 7.6738 -1.1604 C 0 0 0 0 0 0 -2.2478 8.8407 -1.9530 C 0 0 0 0 0 0 -2.2027 5.5879 -6.0490 N 0 3 0 0 0 0 -2.6517 5.0259 -7.0441 O 0 0 0 0 0 0 -1.8070 6.7508 -6.0687 O 0 5 0 0 0 0 -0.2348 -0.8209 4.6486 H 0 0 0 0 0 0 -0.5502 -2.0835 3.4645 H 0 0 0 0 0 0 1.0779 -1.8706 4.1122 H 0 0 0 0 0 0 0.9069 -0.8725 1.7877 H 0 0 0 0 0 0 1.2023 0.4026 2.9765 H 0 0 0 0 0 0 0.3966 0.1593 -0.2609 H 0 0 0 0 0 0 0.7013 1.8022 -0.7772 H 0 0 0 0 0 0 -0.9488 0.7736 -2.2768 H 0 0 0 0 0 0 -1.9903 0.3239 -0.9558 H 0 0 0 0 0 0 -2.9280 3.7471 -0.0348 H 0 0 0 0 0 0 -3.0627 2.0746 0.4159 H 0 0 0 0 0 0 -0.4641 3.7055 0.5187 H 0 0 0 0 0 0 -1.4332 3.2801 1.9058 H 0 0 0 0 0 0 -2.3338 1.5216 -3.8260 H 0 0 0 0 0 0 -2.4120 2.9264 -5.8211 H 0 0 0 0 0 0 -1.7265 5.0102 -1.3842 H 0 0 0 0 0 0 -1.7497 7.2910 -4.1830 H 0 0 0 0 0 0 -0.6317 7.3233 -1.6588 H 0 0 0 0 0 0 -3.7562 7.2686 -1.4606 H 0 0 0 0 0 0 -2.5941 7.6626 -0.0901 H 0 0 0 0 0 0 -1.6926 9.5993 -1.4044 H 0 0 0 0 0 0 -2.8581 9.2133 -2.7737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 1 0 0 0 6 7 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 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 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 22 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 18 41 1 0 0 0 19 21 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 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04117514 > 12.908 > 0.000130154 > 1 > ZINC04117514-583 $$$$ ZINC04143819 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.2180 1.5593 -4.0880 C 0 0 0 0 0 0 5.3889 0.5736 -3.8685 C 0 0 0 0 0 0 6.2103 0.9921 -2.6251 C 0 0 0 0 0 0 5.4963 0.6669 -1.3193 C 0 0 0 0 0 0 4.5141 -0.2541 -1.1917 C 0 0 0 0 0 0 3.7989 -0.4794 0.1380 C 0 0 1 0 0 0 3.6817 -1.5576 0.2601 H 0 0 0 0 0 0 4.6703 -0.0089 1.3337 C 0 0 0 0 0 0 5.5339 1.2261 1.0366 C 0 0 0 0 0 0 5.8839 1.9739 1.9422 O 0 0 0 0 0 0 5.9165 1.4399 -0.2310 N 0 0 0 0 0 0 2.4003 0.1407 0.1437 C 0 0 0 0 0 0 1.2717 -0.6979 0.0232 C 0 0 0 0 0 0 -0.0379 -0.1593 0.0036 C 0 0 0 0 0 0 -0.1933 1.2387 0.1183 C 0 0 0 0 0 0 0.9173 2.0960 0.2377 C 0 0 0 0 0 0 2.2173 1.5379 0.2407 C 0 0 0 0 0 0 0.6484 3.4465 0.3390 O 0 0 0 0 0 0 1.7393 4.3296 0.5574 C 0 0 0 0 0 0 -1.4321 1.8071 0.1115 O 0 0 0 0 0 0 -1.1809 -0.9222 -0.1209 O 0 0 0 0 0 0 -1.0384 -2.3128 -0.3656 C 0 0 0 0 0 0 4.1267 -1.0931 -2.3530 C 0 0 0 0 0 0 3.2784 -1.9824 -2.2931 O 0 0 0 0 0 0 4.8657 -0.8724 -3.6788 C 0 0 0 0 0 0 6.2940 0.6184 -5.1137 C 0 0 0 0 0 0 4.5792 2.5734 -4.2639 H 0 0 0 0 0 0 3.6192 1.2756 -4.9547 H 0 0 0 0 0 0 3.5420 1.6055 -3.2333 H 0 0 0 0 0 0 6.4653 2.0525 -2.6709 H 0 0 0 0 0 0 7.1571 0.4491 -2.6138 H 0 0 0 0 0 0 4.0628 0.1546 2.2248 H 0 0 0 0 0 0 5.3722 -0.8026 1.5905 H 0 0 0 0 0 0 6.5539 2.2037 -0.3987 H 0 0 0 0 0 0 1.4315 -1.7613 -0.0690 H 0 0 0 0 0 0 3.0820 2.1754 0.3156 H 0 0 0 0 0 0 2.2800 4.0794 1.4715 H 0 0 0 0 0 0 2.4316 4.3229 -0.2855 H 0 0 0 0 0 0 1.3633 5.3469 0.6659 H 0 0 0 0 0 0 -1.3259 2.7426 0.2012 H 0 0 0 0 0 0 -2.0250 -2.7560 -0.5001 H 0 0 0 0 0 0 -0.4652 -2.5021 -1.2744 H 0 0 0 0 0 0 -0.5624 -2.8179 0.4756 H 0 0 0 0 0 0 4.2002 -1.1460 -4.4981 H 0 0 0 0 0 0 5.6965 -1.5775 -3.7061 H 0 0 0 0 0 0 7.1407 -0.0630 -5.0209 H 0 0 0 0 0 0 5.7468 0.3340 -6.0137 H 0 0 0 0 0 0 6.6971 1.6183 -5.2798 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 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 34 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 21 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 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 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC04143819 > 6_S_5_12_8_7 > 18.9109 > 8.66578e-05 > 1 > 6_S_5_12_8_7 > 6_S_5_12_8_7 > ZINC04143819-584 $$$$ ZINC04144597 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.1146 -0.6635 -0.0500 C 0 0 0 0 0 0 -0.0861 0.0717 -0.0035 C 0 0 0 0 0 0 -0.0591 1.4770 0.0468 C 0 0 0 0 0 0 1.1866 2.1548 0.0253 C 0 0 0 0 0 0 2.3836 1.4154 -0.0094 C 0 0 0 0 0 0 2.3649 0.0022 -0.0490 C 0 0 0 0 0 0 3.6618 -0.7344 -0.0907 C 0 0 0 0 0 0 4.7541 -0.1615 -0.0832 O 0 0 0 0 0 0 3.6088 -2.2706 -0.1429 C 0 0 0 0 0 0 4.9583 -2.8421 -0.1952 N 0 0 0 0 0 0 5.6978 -3.1174 0.8805 C 0 0 0 0 0 0 5.3409 -3.0470 2.0564 O 0 0 0 0 0 0 7.0906 -3.5480 0.4248 C 0 0 0 0 0 0 7.3852 -5.0092 0.8555 C 0 0 0 0 0 0 8.5639 -5.6730 0.1137 C 0 0 0 0 0 0 9.9594 -5.4078 0.7077 C 0 0 0 0 0 0 10.2237 -3.9971 1.2638 C 0 0 0 0 0 0 9.5977 -2.8395 0.4688 C 0 0 0 0 0 0 8.1526 -2.5333 0.9057 C 0 0 0 0 0 0 6.8806 -3.4391 -1.0091 N 0 0 0 0 0 0 5.6564 -3.0131 -1.3242 C 0 0 0 0 0 0 5.2512 -2.8207 -2.4666 O 0 0 0 0 0 0 1.2534 3.5291 0.0468 O 0 0 0 0 0 0 0.0302 4.1819 -0.2741 C 0 0 0 0 0 0 -1.1205 3.5259 0.5049 C 0 0 0 0 0 0 -1.2492 2.1652 0.1074 O 0 0 0 0 0 0 1.0486 -1.7406 -0.0817 H 0 0 0 0 0 0 -1.0359 -0.4427 0.0026 H 0 0 0 0 0 0 3.3249 1.9473 -0.0142 H 0 0 0 0 0 0 3.0795 -2.6428 0.7352 H 0 0 0 0 0 0 3.0403 -2.5821 -1.0201 H 0 0 0 0 0 0 7.5447 -5.0595 1.9340 H 0 0 0 0 0 0 6.4955 -5.6150 0.6726 H 0 0 0 0 0 0 8.5598 -5.3944 -0.9395 H 0 0 0 0 0 0 8.4086 -6.7527 0.1121 H 0 0 0 0 0 0 10.7017 -5.6332 -0.0595 H 0 0 0 0 0 0 10.1483 -6.1251 1.5078 H 0 0 0 0 0 0 11.3043 -3.8527 1.3068 H 0 0 0 0 0 0 9.8922 -3.9461 2.3020 H 0 0 0 0 0 0 9.6660 -3.0141 -0.6054 H 0 0 0 0 0 0 10.1921 -1.9448 0.6593 H 0 0 0 0 0 0 7.8853 -1.5390 0.5414 H 0 0 0 0 0 0 8.1139 -2.4508 1.9937 H 0 0 0 0 0 0 7.5966 -3.6143 -1.6944 H 0 0 0 0 0 0 0.1140 5.2368 -0.0127 H 0 0 0 0 0 0 -0.1481 4.1278 -1.3490 H 0 0 0 0 0 0 -0.9431 3.5828 1.5799 H 0 0 0 0 0 0 -2.0589 4.0428 0.3041 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 26 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 5 29 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 30 1 0 0 0 9 31 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 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 1 0 0 0 18 40 1 0 0 0 18 41 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 2 0 0 0 23 24 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 M END > ZINC04144597 > 3.52762 > 8.76033e-05 > 1 > ZINC04144597-585 $$$$ ZINC04158831 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.5832 -2.4289 -0.2782 C 0 0 0 0 0 0 3.8374 -2.8572 -1.5944 C 0 0 0 0 0 0 4.5090 -2.0171 -2.5143 C 0 0 0 0 0 0 4.9608 -0.7356 -2.0812 C 0 0 0 0 0 0 4.6977 -0.3137 -0.7619 C 0 0 0 0 0 0 4.0024 -1.1500 0.1254 C 0 0 0 0 0 0 3.6585 -0.5776 1.7845 S 0 0 0 0 0 0 4.6979 0.3916 2.1597 O 0 0 0 0 0 0 3.3797 -1.7483 2.6287 O 0 0 0 0 0 0 2.1719 0.2971 1.5998 N 0 0 0 0 0 0 0.9019 -0.4405 1.4521 C 0 0 0 0 0 0 0.4211 -0.4431 -0.0101 C 0 0 0 0 0 0 0.3346 0.9833 -0.5665 C 0 0 0 0 0 0 1.6927 1.6806 -0.4233 C 0 0 0 0 0 0 2.1817 1.6632 1.0373 C 0 0 0 0 0 0 5.7104 0.1810 -2.9517 N 0 3 0 0 0 0 5.2197 1.2892 -3.1465 O 0 0 0 0 0 0 6.8004 -0.1815 -3.3809 O 0 5 0 0 0 0 4.6666 -2.4647 -3.7815 N 0 0 0 0 0 0 4.1271 -1.7487 -4.9402 C 0 0 0 0 0 0 5.1532 -1.6646 -6.0822 C 0 0 0 0 0 0 5.6839 -3.0569 -6.4504 C 0 0 0 0 0 0 6.2386 -3.7493 -5.1978 C 0 0 0 0 0 0 5.1844 -3.8006 -4.0804 C 0 0 0 0 0 0 3.0591 -3.0665 0.4193 H 0 0 0 0 0 0 3.4881 -3.8318 -1.9031 H 0 0 0 0 0 0 5.0299 0.6584 -0.4275 H 0 0 0 0 0 0 0.1528 0.0322 2.0884 H 0 0 0 0 0 0 1.0117 -1.4608 1.8219 H 0 0 0 0 0 0 -0.5547 -0.9260 -0.0750 H 0 0 0 0 0 0 1.0957 -1.0382 -0.6254 H 0 0 0 0 0 0 0.0284 0.9637 -1.6129 H 0 0 0 0 0 0 -0.4283 1.5454 -0.0263 H 0 0 0 0 0 0 2.4222 1.1971 -1.0716 H 0 0 0 0 0 0 1.6185 2.7114 -0.7723 H 0 0 0 0 0 0 1.5335 2.2906 1.6503 H 0 0 0 0 0 0 3.1793 2.0977 1.1131 H 0 0 0 0 0 0 3.2378 -2.2770 -5.2874 H 0 0 0 0 0 0 3.7935 -0.7474 -4.6648 H 0 0 0 0 0 0 5.9846 -1.0244 -5.7851 H 0 0 0 0 0 0 4.7013 -1.1926 -6.9551 H 0 0 0 0 0 0 6.4590 -2.9764 -7.2130 H 0 0 0 0 0 0 4.8804 -3.6572 -6.8787 H 0 0 0 0 0 0 7.1177 -3.2098 -4.8416 H 0 0 0 0 0 0 6.5732 -4.7579 -5.4427 H 0 0 0 0 0 0 5.6283 -4.2455 -3.1882 H 0 0 0 0 0 0 4.3563 -4.4466 -4.3760 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 19 24 1 0 0 0 19 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 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 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04158831 > 19.0276 > 7.2368e-05 > 1 > ZINC04158831-586 $$$$ ZINC04166134 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -10.2471 6.9091 0.0242 C 0 0 0 0 0 0 -8.8989 6.6495 -0.3258 O 0 0 0 0 0 0 -7.9156 7.3073 0.3134 C 0 0 0 0 0 0 -8.1179 8.1330 1.2049 O 0 0 0 0 0 0 -6.5523 6.9321 -0.1661 C 0 0 0 0 0 0 -5.4221 7.5606 0.4094 C 0 0 0 0 0 0 -4.1206 7.2289 -0.0188 C 0 0 0 0 0 0 -3.9439 6.2643 -1.0280 C 0 0 0 0 0 0 -5.0562 5.6311 -1.6134 C 0 0 0 0 0 0 -6.3571 5.9642 -1.1836 C 0 0 0 0 0 0 -2.2854 5.8163 -1.5377 S 0 0 0 0 0 0 -1.6060 7.0524 -1.9478 O 0 0 0 0 0 0 -2.3483 4.6533 -2.4346 O 0 0 0 0 0 0 -1.5341 5.3292 -0.0616 N 0 0 2 0 0 0 -1.7131 4.0271 0.6060 C 0 0 0 0 0 0 -0.8776 2.9389 -0.1141 C 0 0 0 0 0 0 -1.0135 1.5937 0.6325 C 0 0 0 0 0 0 -0.4921 1.7462 2.0768 C 0 0 0 0 0 0 -1.3247 2.8217 2.8058 C 0 0 0 0 0 0 -1.1949 4.1668 2.0600 C 0 0 0 0 0 0 -2.8068 2.3940 2.8429 C 0 0 0 0 0 0 -3.3257 2.2407 1.3981 C 0 0 0 0 0 0 -2.4969 1.1657 0.6617 C 0 0 0 0 0 0 -3.2000 3.5876 0.6540 C 0 0 0 0 0 0 -10.9137 6.2984 -0.5845 H 0 0 0 0 0 0 -10.4290 6.6713 1.0731 H 0 0 0 0 0 0 -10.4969 7.9576 -0.1432 H 0 0 0 0 0 0 -5.5512 8.3048 1.1837 H 0 0 0 0 0 0 -3.2573 7.7108 0.4156 H 0 0 0 0 0 0 -4.9038 4.8900 -2.3851 H 0 0 0 0 0 0 -7.1985 5.4666 -1.6446 H 0 0 0 0 0 0 -1.3106 6.1157 0.5427 H 0 0 0 0 0 0 0.1711 3.2347 -0.1654 H 0 0 0 0 0 0 -1.2057 2.8133 -1.1459 H 0 0 0 0 0 0 -0.4275 0.8342 0.1136 H 0 0 0 0 0 0 -0.5559 0.7939 2.6050 H 0 0 0 0 0 0 0.5632 2.0229 2.0702 H 0 0 0 0 0 0 -0.9548 2.9355 3.8255 H 0 0 0 0 0 0 -1.7539 4.9368 2.5938 H 0 0 0 0 0 0 -0.1514 4.4864 2.0629 H 0 0 0 0 0 0 -3.4017 3.1317 3.3832 H 0 0 0 0 0 0 -2.9163 1.4544 3.3862 H 0 0 0 0 0 0 -4.3730 1.9372 1.4196 H 0 0 0 0 0 0 -2.8699 1.0305 -0.3547 H 0 0 0 0 0 0 -2.6023 0.1999 1.1577 H 0 0 0 0 0 0 -3.5997 3.4673 -0.3530 H 0 0 0 0 0 0 -3.8125 4.3421 1.1491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 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 32 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 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 1 0 0 0 22 24 1 0 0 0 22 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 M END > ZINC04166134 > 20.5354 > 9.85362e-05 > 1 > 14_S_11_15_32 > 14_S_11_15_32 > ZINC04166134-587 $$$$ ZINC04209374 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.7279 -1.4037 8.4840 C 0 0 0 0 0 0 0.7382 -0.8369 7.5248 C 0 0 0 0 0 0 0.9072 -0.9022 6.1965 N 0 0 0 0 0 0 1.6805 -1.3177 5.6961 H 0 0 0 0 0 0 -0.1415 -0.3104 5.5785 N 0 0 0 0 0 0 -0.8568 0.0691 6.6306 C 0 0 0 0 0 0 -0.3881 -0.2231 7.8726 N 0 0 0 0 0 0 -2.3828 0.9111 6.4345 S 0 0 0 0 0 0 -2.5849 1.0786 4.6391 C 0 0 0 0 0 0 -3.8380 1.8743 4.2569 C 0 0 0 0 0 0 -3.9553 3.0165 4.7053 O 0 0 0 0 0 0 -4.7637 1.3060 3.4314 N 0 0 0 0 0 0 -4.3608 0.5173 2.2862 C 0 0 0 0 0 0 -3.1081 0.7176 1.6447 C 0 0 0 0 0 0 -2.6938 -0.0682 0.5544 C 0 0 0 0 0 0 -3.5628 -1.0709 0.0717 C 0 0 0 0 0 0 -4.8279 -1.2485 0.6574 C 0 0 0 0 0 0 -5.2457 -0.4529 1.7487 C 0 0 0 0 0 0 -6.6097 -0.5705 2.2893 C 0 0 0 0 0 0 -7.0566 0.3688 3.1348 C 0 0 0 0 0 0 -6.2275 1.5311 3.6700 C 0 0 0 0 0 0 -6.6708 2.8160 2.9418 C 0 0 0 0 0 0 -6.5911 1.6383 5.1778 C 0 0 0 0 0 0 -7.4921 -1.7286 1.8538 C 0 0 0 0 0 0 -1.4502 0.2027 0.0279 O 0 0 0 0 0 0 -1.0137 -0.5606 -1.0871 C 0 0 0 0 0 0 1.8357 -2.4765 8.3244 H 0 0 0 0 0 0 2.6975 -0.9233 8.3529 H 0 0 0 0 0 0 1.3955 -1.2378 9.5094 H 0 0 0 0 0 0 -2.6058 0.0713 4.2244 H 0 0 0 0 0 0 -1.7091 1.5848 4.2339 H 0 0 0 0 0 0 -2.4306 1.4918 1.9724 H 0 0 0 0 0 0 -3.2945 -1.7014 -0.7618 H 0 0 0 0 0 0 -5.4801 -1.9978 0.2364 H 0 0 0 0 0 0 -8.0678 0.2940 3.5085 H 0 0 0 0 0 0 -7.7394 2.9963 3.0630 H 0 0 0 0 0 0 -6.1490 3.6944 3.3235 H 0 0 0 0 0 0 -6.4669 2.7549 1.8720 H 0 0 0 0 0 0 -6.2193 0.7810 5.7409 H 0 0 0 0 0 0 -6.1974 2.5393 5.6486 H 0 0 0 0 0 0 -7.6706 1.6794 5.3269 H 0 0 0 0 0 0 -7.0108 -2.6802 2.0812 H 0 0 0 0 0 0 -8.4538 -1.7113 2.3674 H 0 0 0 0 0 0 -7.6905 -1.6815 0.7828 H 0 0 0 0 0 0 -0.9385 -1.6203 -0.8397 H 0 0 0 0 0 0 -0.0227 -0.2218 -1.3889 H 0 0 0 0 0 0 -1.6795 -0.4344 -1.9420 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 1 0 0 0 3 5 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 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 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 15 25 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC04209374 > 23.9419 > 0.000105384 > 1 > ZINC04209374-588 $$$$ ZINC04214048 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.3102 2.3186 -2.5936 C 0 0 0 0 0 0 1.9837 1.6476 -1.3667 C 0 0 2 0 0 0 2.0536 0.1205 -1.5377 C 0 0 0 0 0 0 0.6377 -0.5031 -1.4784 C 0 0 0 0 0 0 -0.1929 -0.0943 -0.2196 C 0 0 1 0 0 0 0.3251 -0.5518 0.6251 H 0 0 0 0 0 0 -0.1531 1.4558 0.0337 C 0 0 2 0 0 0 -0.6790 1.9583 -0.7744 H 0 0 0 0 0 0 1.3135 1.9356 -0.0147 C 0 0 2 0 0 0 1.8405 1.3423 0.7379 H 0 0 0 0 0 0 1.6742 3.3947 0.3052 C 0 0 0 0 0 0 3.1393 3.5197 -0.1630 C 0 0 0 0 0 0 3.3152 2.3573 -1.1350 C 0 0 0 0 0 0 4.3776 2.0504 -1.6699 O 0 0 0 0 0 0 -0.8962 1.8664 1.3327 C 0 0 1 0 0 0 -0.9508 2.9553 1.3573 H 0 0 0 0 0 0 -2.3315 1.3109 1.3325 C 0 0 0 0 0 0 -2.2961 -0.1949 1.1338 C 0 0 0 0 0 0 -2.6800 -1.0212 2.1312 C 0 0 0 0 0 0 -2.4247 -2.4625 2.0748 C 0 0 0 0 0 0 -2.9401 -3.2665 2.8470 O 0 0 0 0 0 0 -1.4399 -2.9466 1.0194 C 0 0 0 0 0 0 -1.7117 -2.2147 -0.2983 C 0 0 0 0 0 0 -1.6579 -0.6587 -0.1916 C 0 0 2 0 0 0 -2.4920 -0.1308 -1.3866 C 0 0 0 0 0 0 -0.0042 1.3482 2.8411 S 0 0 0 0 0 0 -0.6497 2.5336 4.0539 C 0 0 0 0 0 0 -0.0191 2.3039 5.4355 C 0 0 0 0 0 0 -0.5281 3.2722 6.5031 C 0 0 0 0 0 0 -1.3153 4.1768 6.2286 O 0 0 0 0 0 0 0.2892 1.9812 -2.7595 H 0 0 0 0 0 0 1.2764 3.4051 -2.5075 H 0 0 0 0 0 0 1.8666 2.0919 -3.5041 H 0 0 0 0 0 0 2.6796 -0.3159 -0.7574 H 0 0 0 0 0 0 2.5360 -0.1327 -2.4829 H 0 0 0 0 0 0 0.7659 -1.5833 -1.5147 H 0 0 0 0 0 0 0.0983 -0.2410 -2.3868 H 0 0 0 0 0 0 1.5720 3.6157 1.3681 H 0 0 0 0 0 0 1.0337 4.0872 -0.2418 H 0 0 0 0 0 0 3.8346 3.3919 0.6664 H 0 0 0 0 0 0 3.3413 4.4744 -0.6481 H 0 0 0 0 0 0 -2.9210 1.7755 0.5430 H 0 0 0 0 0 0 -2.8408 1.5618 2.2626 H 0 0 0 0 0 0 -3.0880 -0.6322 3.0515 H 0 0 0 0 0 0 -0.4246 -2.7575 1.3672 H 0 0 0 0 0 0 -1.5478 -4.0238 0.8920 H 0 0 0 0 0 0 -2.7117 -2.5161 -0.6171 H 0 0 0 0 0 0 -1.0608 -2.5996 -1.0796 H 0 0 0 0 0 0 -2.1537 -0.5561 -2.3314 H 0 0 0 0 0 0 -3.5427 -0.4034 -1.2792 H 0 0 0 0 0 0 -2.4625 0.9504 -1.5004 H 0 0 0 0 0 0 -0.4385 3.5457 3.7055 H 0 0 0 0 0 0 -1.7337 2.4344 4.1155 H 0 0 0 0 0 0 -0.2229 1.2875 5.7716 H 0 0 0 0 0 0 1.0640 2.4052 5.3707 H 0 0 0 0 0 0 -0.1435 3.0998 7.5083 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 13 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 6 1 0 0 0 5 24 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 1 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 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 24 1 0 0 0 18 19 2 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 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 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 2 0 0 0 29 56 1 0 0 0 M END > ZINC04214048 > 2_S_13_9_3_1 > 5_S_24_7_4_6 > 7_R_15_9_5_8 > 9_S_2_7_11_10 > 15_R_26_7_17_16 > 24_R_18_5_23_25 > 32.3979 > 6.38056e-05 > 1 > 2_S_13_9_3_1 > 5_S_24_7_4_6 > 7_R_15_9_5_8 > 9_S_2_7_11_10 > 15_R_26_7_17_16 > 24_R_18_5_23_25 > 2_S_13_9_3_1 > 5_S_24_7_4_6 > 7_R_15_9_5_8 > 9_S_2_7_11_10 > 15_R_26_7_17_16 > 24_R_18_5_23_25 > ZINC04214048-589 $$$$ ZINC04223088 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.8542 5.4477 -6.0106 C 0 0 0 0 0 0 -3.6157 6.0693 -5.3349 C 0 0 0 0 0 0 -4.0133 7.4467 -4.7745 C 0 0 0 0 0 0 -2.4895 6.2758 -6.3669 C 0 0 0 0 0 0 -3.1587 5.2439 -4.2166 N 0 0 0 0 0 0 -2.7083 3.9415 -4.1405 C 0 0 0 0 0 0 -2.4213 3.5517 -2.9157 N 0 0 0 0 0 0 -1.9881 2.2995 -2.8611 C 0 0 0 0 0 0 -1.8341 1.4667 -3.8771 N 0 0 0 0 0 0 -2.2069 2.0041 -5.0309 C 0 0 0 0 0 0 -2.6122 3.2453 -5.2557 N 0 0 0 0 0 0 -2.0070 1.2417 -6.1268 O 0 0 0 0 0 0 -3.0714 0.4783 -6.5804 C 0 0 0 0 0 0 -2.8784 -0.3272 -7.7736 C 0 0 0 0 0 0 -3.9043 -1.0799 -8.2335 C 0 0 0 0 0 0 -5.2026 -1.1056 -7.5627 C 0 0 0 0 0 0 -6.1560 -1.7751 -7.9500 O 0 0 0 0 0 0 -5.2618 -0.3113 -6.4560 N 0 0 0 0 0 0 -4.2198 0.4631 -5.9732 N 0 0 0 0 0 0 -6.4986 -0.2327 -5.6816 C 0 0 0 0 0 0 -1.6479 1.8113 -1.6015 N 0 0 0 0 0 0 -0.9207 0.5577 -1.3936 C 0 0 0 0 0 0 0.5743 0.8571 -1.1797 C 0 0 0 0 0 0 0.7300 1.7278 -0.0599 O 0 0 0 0 0 0 0.0256 2.9584 -0.2201 C 0 0 0 0 0 0 -1.4723 2.6698 -0.4289 C 0 0 0 0 0 0 -5.6616 5.2839 -5.2961 H 0 0 0 0 0 0 -5.2418 6.0952 -6.7980 H 0 0 0 0 0 0 -4.6284 4.4877 -6.4754 H 0 0 0 0 0 0 -3.1713 7.9428 -4.2895 H 0 0 0 0 0 0 -4.3645 8.1105 -5.5660 H 0 0 0 0 0 0 -4.8176 7.3671 -4.0418 H 0 0 0 0 0 0 -2.1947 5.3405 -6.8430 H 0 0 0 0 0 0 -2.8029 6.9502 -7.1646 H 0 0 0 0 0 0 -1.5984 6.7052 -5.9079 H 0 0 0 0 0 0 -3.1939 5.6812 -3.3102 H 0 0 0 0 0 0 -1.9241 -0.3156 -8.2776 H 0 0 0 0 0 0 -3.7738 -1.6825 -9.1195 H 0 0 0 0 0 0 -6.7757 -1.2184 -5.3048 H 0 0 0 0 0 0 -6.4084 0.4382 -4.8263 H 0 0 0 0 0 0 -7.3165 0.1307 -6.3057 H 0 0 0 0 0 0 -1.0502 -0.1390 -2.2220 H 0 0 0 0 0 0 -1.3259 0.0527 -0.5164 H 0 0 0 0 0 0 1.1203 -0.0668 -0.9884 H 0 0 0 0 0 0 1.0127 1.3084 -2.0715 H 0 0 0 0 0 0 0.4352 3.5199 -1.0615 H 0 0 0 0 0 0 0.1714 3.5683 0.6717 H 0 0 0 0 0 0 -2.0269 3.6045 -0.5126 H 0 0 0 0 0 0 -1.8772 2.1627 0.4472 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 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 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 8 9 1 0 0 0 8 21 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 13 19 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 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 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 1 0 0 0 23 44 1 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 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC04223088 > -153.647 > 7.79661e-05 > 1 > ZINC04223088-590 $$$$ ZINC04249394 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.1627 5.4071 0.5394 C 0 0 0 0 0 0 0.0954 3.9735 0.2535 N 0 0 0 0 0 0 -1.1708 3.3301 0.1985 C 0 0 0 0 0 0 -1.2079 2.0020 -0.0675 C 0 0 0 0 0 0 -0.0057 1.2118 -0.3059 C 0 0 0 0 0 0 -0.0299 0.0089 -0.5549 O 0 0 0 0 0 0 1.1299 1.9309 -0.2267 N 0 0 0 0 0 0 1.9902 1.4341 -0.3820 H 0 0 0 0 0 0 1.2451 3.2593 0.0387 C 0 0 0 0 0 0 2.3611 3.7738 0.0777 O 0 0 0 0 0 0 -2.5415 1.6163 -0.0583 N 0 0 0 0 0 0 -3.2187 2.7621 0.1833 C 0 0 0 0 0 0 -2.4531 3.8417 0.3696 N 0 0 0 0 0 0 -4.6113 2.7182 0.2269 N 0 0 0 0 0 0 -5.3587 1.5152 -0.1332 C 0 0 0 0 0 0 -4.5704 0.2476 0.2362 C 0 0 0 0 0 0 -3.1275 0.3044 -0.2976 C 0 0 0 0 0 0 -5.3731 3.8145 0.4203 C 0 0 0 0 0 0 -5.5896 4.2718 1.7349 C 0 0 0 0 0 0 -6.3844 5.4064 1.9754 C 0 0 0 0 0 0 -6.9792 6.0992 0.8946 C 0 0 0 0 0 0 -6.7604 5.6346 -0.4175 C 0 0 0 0 0 0 -5.9583 4.4945 -0.6757 C 0 0 0 0 0 0 -5.7143 4.0056 -1.9454 O 0 0 0 0 0 0 -6.1676 4.7621 -3.0570 C 0 0 0 0 0 0 -7.7738 7.2162 1.0342 O 0 0 0 0 0 0 -7.9814 7.7321 2.3410 C 0 0 0 0 0 0 0.7486 5.5887 1.4412 H 0 0 0 0 0 0 0.6381 5.9378 -0.2864 H 0 0 0 0 0 0 -0.8228 5.8480 0.6913 H 0 0 0 0 0 0 -5.5469 1.5306 -1.2077 H 0 0 0 0 0 0 -6.3327 1.5057 0.3592 H 0 0 0 0 0 0 -5.0801 -0.6420 -0.1351 H 0 0 0 0 0 0 -4.5439 0.1553 1.3229 H 0 0 0 0 0 0 -3.1131 0.1231 -1.3725 H 0 0 0 0 0 0 -2.5169 -0.4639 0.1767 H 0 0 0 0 0 0 -5.1353 3.7518 2.5649 H 0 0 0 0 0 0 -6.5192 5.7229 2.9977 H 0 0 0 0 0 0 -7.2281 6.1826 -1.2195 H 0 0 0 0 0 0 -7.2567 4.8130 -3.0865 H 0 0 0 0 0 0 -5.7567 5.7727 -3.0470 H 0 0 0 0 0 0 -5.8359 4.2813 -3.9771 H 0 0 0 0 0 0 -8.4908 7.0087 2.9789 H 0 0 0 0 0 0 -7.0404 8.0273 2.8074 H 0 0 0 0 0 0 -8.6116 8.6194 2.2813 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 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 17 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 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04249394 > -30.8048 > 8.86078e-05 > 1 > ZINC04249394-591 $$$$ ZINC04249489 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.2758 0.8341 0.3331 C 0 0 0 0 0 0 -8.1507 -0.1026 0.7911 C 0 0 2 0 0 0 -7.8871 -0.7384 -0.0561 H 0 0 0 0 0 0 -8.6046 -1.0280 1.9395 C 0 0 0 0 0 0 -7.4692 -1.7330 2.5178 N 0 0 0 0 0 0 -7.4480 -2.8735 3.3095 C 0 0 0 0 0 0 -8.5478 -3.7051 3.7845 C 0 0 0 0 0 0 -9.7263 -3.4743 3.5252 O 0 0 0 0 0 0 -8.1430 -4.7479 4.5339 N 0 0 0 0 0 0 -8.8620 -5.3556 4.8871 H 0 0 0 0 0 0 -6.8662 -5.0722 4.8704 C 0 0 0 0 0 0 -6.6574 -6.0639 5.5666 O 0 0 0 0 0 0 -5.8568 -4.2670 4.4113 N 0 0 0 0 0 0 -6.1520 -3.1322 3.6081 C 0 0 0 0 0 0 -5.3095 -2.1794 3.0444 N 0 0 0 0 0 0 -6.1710 -1.3671 2.4247 C 0 0 0 0 0 0 -5.8523 -0.2179 1.7045 N 0 0 0 0 0 0 -6.8822 0.6784 1.1855 C 0 0 0 0 0 0 -4.5927 0.2506 1.5911 C 0 0 0 0 0 0 -3.7447 -0.3018 0.6113 C 0 0 0 0 0 0 -2.4281 0.1673 0.4585 C 0 0 0 0 0 0 -1.9429 1.2051 1.2889 C 0 0 0 0 0 0 -2.7974 1.7545 2.2652 C 0 0 0 0 0 0 -4.1260 1.2893 2.4333 C 0 0 0 0 0 0 -4.9976 1.7962 3.3788 O 0 0 0 0 0 0 -4.4987 2.7315 4.3221 C 0 0 0 0 0 0 -0.6710 1.7291 1.2100 O 0 0 0 0 0 0 0.2268 1.1702 0.2622 C 0 0 0 0 0 0 -4.4648 -4.5688 4.7473 C 0 0 0 0 0 0 -9.5831 1.5070 1.1344 H 0 0 0 0 0 0 -8.9570 1.4464 -0.5110 H 0 0 0 0 0 0 -10.1534 0.2692 0.0173 H 0 0 0 0 0 0 -9.3359 -1.7505 1.5770 H 0 0 0 0 0 0 -9.0761 -0.4511 2.7356 H 0 0 0 0 0 0 -7.1230 1.4126 1.9559 H 0 0 0 0 0 0 -6.5032 1.2341 0.3259 H 0 0 0 0 0 0 -4.1057 -1.0973 -0.0232 H 0 0 0 0 0 0 -1.8132 -0.2880 -0.3018 H 0 0 0 0 0 0 -2.3994 2.5446 2.8813 H 0 0 0 0 0 0 -4.1906 3.6591 3.8383 H 0 0 0 0 0 0 -5.2864 2.9777 5.0339 H 0 0 0 0 0 0 -3.6609 2.3207 4.8874 H 0 0 0 0 0 0 0.3983 0.1097 0.4522 H 0 0 0 0 0 0 1.1888 1.6773 0.3355 H 0 0 0 0 0 0 -0.1376 1.3012 -0.7576 H 0 0 0 0 0 0 -4.3236 -4.5581 5.8287 H 0 0 0 0 0 0 -4.1899 -5.5580 4.3792 H 0 0 0 0 0 0 -3.7673 -3.8503 4.3162 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 18 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 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 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 18 36 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 27 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04249489 > 2_R_18_4_1_3 > -32.0293 > 7.61465e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC04249489-592 $$$$ ZINC04251102 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.6998 -1.9165 0.2164 C 0 0 0 0 0 0 1.1839 -0.5172 0.1406 C 0 0 0 0 0 0 -0.1092 -0.0376 0.1354 C 0 0 0 0 0 0 -0.0952 1.3107 0.0504 N 0 0 0 0 0 0 -0.8482 2.4639 -0.0082 C 0 0 0 0 0 0 -2.2834 2.6491 0.0071 C 0 0 0 0 0 0 -3.0732 1.7123 0.0814 O 0 0 0 0 0 0 -2.6443 3.9439 -0.0683 N 0 0 0 0 0 0 -3.6308 4.1412 -0.0622 H 0 0 0 0 0 0 -1.8182 5.0222 -0.1523 C 0 0 0 0 0 0 -2.3009 6.1526 -0.2151 O 0 0 0 0 0 0 -0.4643 4.7940 -0.1633 N 0 0 0 0 0 0 0.0496 3.4690 -0.0889 C 0 0 0 0 0 0 1.3749 3.0228 -0.0859 N 0 0 0 0 0 0 1.2084 1.7221 0.0001 C 0 0 0 0 0 0 2.0128 0.6246 0.0545 N 0 0 0 0 0 0 3.4709 0.7480 0.0172 C 0 0 2 0 0 0 3.8558 -0.2674 0.0931 H 0 0 0 0 0 0 4.0340 1.5229 1.2250 C 0 0 0 0 0 0 5.5720 1.5647 1.1930 C 0 0 1 0 0 0 5.9427 0.5431 1.2797 H 0 0 0 0 0 0 6.0673 2.1568 -0.1440 C 0 0 0 0 0 0 5.5278 1.4212 -1.3968 C 0 0 0 0 0 0 3.9835 1.3318 -1.3186 C 0 0 0 0 0 0 6.1615 0.0193 -1.5320 C 0 0 0 0 0 0 5.9133 2.2302 -2.6502 C 0 0 0 0 0 0 6.1310 2.3484 2.3896 C 0 0 0 0 0 0 0.4646 5.9213 -0.2525 C 0 0 0 0 0 0 2.3034 -2.1564 -0.6595 H 0 0 0 0 0 0 2.3197 -2.0549 1.1028 H 0 0 0 0 0 0 0.8816 -2.6353 0.2653 H 0 0 0 0 0 0 -1.0425 -0.5804 0.1866 H 0 0 0 0 0 0 3.6508 2.5439 1.2337 H 0 0 0 0 0 0 3.6940 1.0585 2.1515 H 0 0 0 0 0 0 7.1582 2.1639 -0.1615 H 0 0 0 0 0 0 5.7644 3.2046 -0.1881 H 0 0 0 0 0 0 3.6004 0.7405 -2.1514 H 0 0 0 0 0 0 3.5716 2.3330 -1.4513 H 0 0 0 0 0 0 5.7970 -0.4945 -2.4222 H 0 0 0 0 0 0 7.2467 0.0846 -1.6178 H 0 0 0 0 0 0 5.9491 -0.6255 -0.6809 H 0 0 0 0 0 0 5.4976 3.2383 -2.6205 H 0 0 0 0 0 0 6.9953 2.3286 -2.7451 H 0 0 0 0 0 0 5.5462 1.7551 -3.5607 H 0 0 0 0 0 0 5.7986 3.3871 2.3752 H 0 0 0 0 0 0 5.8072 1.9099 3.3340 H 0 0 0 0 0 0 7.2214 2.3488 2.3854 H 0 0 0 0 0 0 0.3233 6.5974 0.5914 H 0 0 0 0 0 0 1.5078 5.6056 -0.2509 H 0 0 0 0 0 0 0.2916 6.4840 -1.1706 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 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 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 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 24 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 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 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 > ZINC04251102 > 17_R_16_24_19_18 > 20_R_19_22_27_21 > 2.22617 > 4.8164e-05 > 1 > 17_R_16_24_19_18 > 20_R_19_22_27_21 > 17_R_16_24_19_18 > 20_R_19_22_27_21 > ZINC04251102-593 $$$$ ZINC04258175 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -4.9513 -9.2942 -1.3120 C 0 0 0 0 0 0 -4.1462 -8.2241 -0.7235 N 0 0 0 0 0 0 -3.0163 -8.4424 -0.0074 C 0 0 0 0 0 0 -2.4874 -9.5169 0.2728 O 0 0 0 0 0 0 -2.5093 -7.1042 0.3862 C 0 0 0 0 0 0 -1.3775 -6.7415 1.1317 C 0 0 0 0 0 0 -1.1608 -5.3577 1.3389 C 0 0 0 0 0 0 -2.0631 -4.3805 0.8166 C 0 0 0 0 0 0 -3.1878 -4.7928 0.0577 C 0 0 0 0 0 0 -3.3720 -6.1718 -0.1274 C 0 0 0 0 0 0 -4.4354 -6.9064 -0.8527 C 0 0 0 0 0 0 -5.3770 -6.3852 -1.4486 O 0 0 0 0 0 0 -1.8792 -2.9810 0.9796 N 0 0 0 0 0 0 -1.1392 -2.3200 1.8873 C 0 0 0 0 0 0 -0.5266 -2.8545 2.8083 O 0 0 0 0 0 0 -1.1321 -0.7907 1.7641 C 0 0 0 0 0 0 0.1021 -0.1729 1.0466 C 0 0 0 0 0 0 -0.0715 1.3705 1.0167 C 0 0 0 0 0 0 1.1232 2.0453 0.3106 C 0 0 0 0 0 0 1.2209 1.5325 -1.1405 C 0 0 0 0 0 0 1.4241 0.0039 -1.1238 C 0 0 0 0 0 0 0.2267 -0.6717 -0.4215 C 0 0 0 0 0 0 2.7254 -0.3374 -0.3682 C 0 0 0 0 0 0 2.6244 0.1832 1.0806 C 0 0 0 0 0 0 2.4238 1.7120 1.0690 C 0 0 0 0 0 0 1.4306 -0.4918 1.7892 C 0 0 0 0 0 0 -4.5755 -9.5424 -2.3049 H 0 0 0 0 0 0 -4.9178 -10.1978 -0.7010 H 0 0 0 0 0 0 -5.9979 -9.0006 -1.4086 H 0 0 0 0 0 0 -0.7022 -7.4879 1.5261 H 0 0 0 0 0 0 -0.2854 -5.0647 1.9000 H 0 0 0 0 0 0 -3.8920 -4.0893 -0.3640 H 0 0 0 0 0 0 -2.3931 -2.3956 0.3417 H 0 0 0 0 0 0 -1.1963 -0.3902 2.7768 H 0 0 0 0 0 0 -2.0484 -0.4704 1.2675 H 0 0 0 0 0 0 -0.9969 1.6397 0.5055 H 0 0 0 0 0 0 -0.1629 1.7600 2.0318 H 0 0 0 0 0 0 0.9765 3.1261 0.3033 H 0 0 0 0 0 0 2.0486 2.0188 -1.6586 H 0 0 0 0 0 0 0.3179 1.7896 -1.6956 H 0 0 0 0 0 0 1.4959 -0.3621 -2.1488 H 0 0 0 0 0 0 0.3634 -1.7535 -0.4527 H 0 0 0 0 0 0 -0.6902 -0.4622 -0.9737 H 0 0 0 0 0 0 2.8945 -1.4152 -0.3714 H 0 0 0 0 0 0 3.5841 0.1090 -0.8714 H 0 0 0 0 0 0 3.5438 -0.0568 1.6162 H 0 0 0 0 0 0 3.2754 2.2024 0.5956 H 0 0 0 0 0 0 2.3771 2.0951 2.0893 H 0 0 0 0 0 0 1.3750 -0.1576 2.8262 H 0 0 0 0 0 0 1.6054 -1.5677 1.8303 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 11 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 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 25 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 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 41 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 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 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC04258175 > 52.941 > 0.000129744 > 1 > ZINC04258175-594 $$$$ ZINC04259952 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3801 3.9148 0.1775 C 0 0 0 0 0 0 1.2379 2.7987 0.8338 C 0 0 1 0 0 0 2.7365 3.1534 0.6513 C 0 0 0 0 0 0 3.2002 4.3390 1.5131 C 0 0 0 0 0 0 2.8935 4.1229 3.0059 C 0 0 2 0 0 0 3.4760 3.2590 3.3280 H 0 0 0 0 0 0 1.3990 3.7973 3.3101 C 0 0 1 0 0 0 0.9471 2.5933 2.3765 C 0 0 2 0 0 0 -0.1331 2.4902 2.4894 H 0 0 0 0 0 0 1.5381 1.2323 2.8645 C 0 0 0 0 0 0 1.0646 0.0291 2.0551 C 0 0 0 0 0 0 1.4165 0.1769 0.5723 C 0 0 2 0 0 0 2.4861 0.0406 0.4098 H 0 0 0 0 0 0 0.9299 1.5122 -0.0058 C 0 0 1 0 0 0 1.4233 1.6300 -0.9736 H 0 0 0 0 0 0 -0.5370 1.2102 -0.3296 C 0 0 0 0 0 0 -0.4755 -0.2709 -0.6551 C 0 0 0 0 0 0 -1.3430 -0.8739 -1.2790 O 0 0 0 0 0 0 0.6620 -0.7734 -0.1640 O 0 0 0 0 0 0 1.3035 3.3876 4.8096 C 0 0 0 0 0 0 0.4658 5.0405 3.0964 C 0 0 0 0 0 0 0.3263 5.9002 4.2164 O 0 0 0 0 0 0 3.3125 5.2700 3.7367 O 0 0 0 0 0 0 4.4859 5.2853 4.3753 C 0 0 0 0 0 0 5.3361 4.3982 4.3293 O 0 0 0 0 0 0 4.5729 6.4636 5.0827 N 0 0 0 0 0 0 5.7133 6.8005 5.9166 C 0 0 0 0 0 0 5.5795 8.2118 6.4452 C 0 0 0 0 0 0 5.5147 8.5277 7.7471 C 0 0 0 0 0 0 -0.6642 3.8598 0.4867 H 0 0 0 0 0 0 0.7306 4.9223 0.3690 H 0 0 0 0 0 0 0.3946 3.8318 -0.9103 H 0 0 0 0 0 0 3.3572 2.2912 0.8975 H 0 0 0 0 0 0 2.9492 3.3728 -0.3961 H 0 0 0 0 0 0 4.2765 4.4639 1.3878 H 0 0 0 0 0 0 2.7621 5.2715 1.1623 H 0 0 0 0 0 0 2.6276 1.2563 2.8691 H 0 0 0 0 0 0 1.2327 1.0172 3.8867 H 0 0 0 0 0 0 -0.0124 -0.0797 2.1901 H 0 0 0 0 0 0 1.5097 -0.8866 2.4461 H 0 0 0 0 0 0 -0.9128 1.7852 -1.1754 H 0 0 0 0 0 0 -1.1897 1.3630 0.5292 H 0 0 0 0 0 0 1.5482 4.2113 5.4805 H 0 0 0 0 0 0 0.3012 3.0465 5.0686 H 0 0 0 0 0 0 2.0166 2.6105 5.0803 H 0 0 0 0 0 0 0.8309 5.6772 2.2965 H 0 0 0 0 0 0 -0.5396 4.7205 2.8218 H 0 0 0 0 0 0 -0.2499 6.6145 3.9891 H 0 0 0 0 0 0 3.7622 7.0618 5.0474 H 0 0 0 0 0 0 5.7870 6.0866 6.7390 H 0 0 0 0 0 0 6.6344 6.7212 5.3363 H 0 0 0 0 0 0 5.5420 9.0007 5.7069 H 0 0 0 0 0 0 5.4230 9.5553 8.0671 H 0 0 0 0 0 0 5.5515 7.7654 8.5120 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 8 1 0 0 0 2 14 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 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 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 13 1 0 0 0 12 19 1 0 0 0 12 14 1 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 20 43 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 48 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 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04259952 > 2_R_14_8_3_1 > 5_R_23_7_4_6 > 7_R_5_21_8_20 > 8_R_7_2_10_9 > 12_R_19_14_11_13 > 14_S_12_2_16_15 > 25.7616 > 5.0112e-05 > 1 > 2_R_14_8_3_1 > 5_R_23_7_4_6 > 7_R_5_21_8_20 > 8_R_7_2_10_9 > 12_R_19_14_11_13 > 14_S_12_2_16_15 > 2_R_14_8_3_1 > 5_R_23_7_4_6 > 7_R_5_21_8_20 > 8_R_7_2_10_9 > 12_R_19_14_11_13 > 14_S_12_2_16_15 > ZINC04259952-595 $$$$ ZINC04259958 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.4508 0.7834 7.6191 C 0 0 0 0 0 0 -1.5535 0.4381 6.6076 C 0 0 0 0 0 0 -2.9463 0.7971 7.1422 C 0 0 0 0 0 0 -1.3188 1.1346 5.3486 N 0 0 0 0 0 0 -0.5987 0.6068 4.2962 C 0 0 0 0 0 0 -0.0482 -0.4925 4.2619 O 0 0 0 0 0 0 -0.5942 1.5058 3.3077 O 0 0 0 0 0 0 -0.0167 1.1996 2.0433 C 0 0 2 0 0 0 0.0720 0.1167 1.9383 H 0 0 0 0 0 0 1.4090 1.7719 1.9929 C 0 0 0 0 0 0 2.0941 1.4000 0.6739 C 0 0 0 0 0 0 1.3254 1.8883 -0.5794 C 0 0 2 0 0 0 -0.1698 1.4196 -0.4789 C 0 0 1 0 0 0 -0.1080 0.3301 -0.5188 H 0 0 0 0 0 0 -0.9339 1.6841 0.8782 C 0 0 1 0 0 0 -2.1999 0.7818 0.9003 C 0 0 0 0 0 0 -1.3631 3.1790 1.0583 C 0 0 0 0 0 0 -2.5214 3.3533 1.8592 O 0 0 0 0 0 0 -0.9433 1.8227 -1.7617 C 0 0 0 0 0 0 -0.3719 1.1137 -2.9935 C 0 0 0 0 0 0 1.1528 1.2377 -3.1380 C 0 0 2 0 0 0 1.4830 0.4269 -3.7900 H 0 0 0 0 0 0 1.9704 1.1739 -1.8306 C 0 0 1 0 0 0 2.1083 0.1178 -1.5953 H 0 0 0 0 0 0 3.3039 1.7620 -2.3114 C 0 0 0 0 0 0 2.8662 2.7105 -3.4195 C 0 0 0 0 0 0 3.5681 3.6099 -3.8711 O 0 0 0 0 0 0 1.6074 2.4229 -3.7621 O 0 0 0 0 0 0 1.4619 3.4378 -0.6619 C 0 0 0 0 0 0 -0.6057 0.2576 8.5618 H 0 0 0 0 0 0 0.5313 0.4932 7.2434 H 0 0 0 0 0 0 -0.4234 1.8519 7.8348 H 0 0 0 0 0 0 -1.5312 -0.6394 6.4276 H 0 0 0 0 0 0 -3.7238 0.5301 6.4252 H 0 0 0 0 0 0 -3.1595 0.2605 8.0673 H 0 0 0 0 0 0 -3.0351 1.8637 7.3508 H 0 0 0 0 0 0 -1.7237 2.0428 5.1817 H 0 0 0 0 0 0 1.9898 1.3588 2.8187 H 0 0 0 0 0 0 1.4075 2.8498 2.1456 H 0 0 0 0 0 0 2.1938 0.3136 0.6518 H 0 0 0 0 0 0 3.1135 1.7877 0.6735 H 0 0 0 0 0 0 -1.9699 -0.2559 0.6590 H 0 0 0 0 0 0 -2.6674 0.7722 1.8855 H 0 0 0 0 0 0 -2.9666 1.1262 0.2082 H 0 0 0 0 0 0 -0.5771 3.7643 1.5295 H 0 0 0 0 0 0 -1.5728 3.6490 0.0991 H 0 0 0 0 0 0 -2.7173 4.2763 1.9201 H 0 0 0 0 0 0 -1.9961 1.5573 -1.6907 H 0 0 0 0 0 0 -0.9287 2.8989 -1.9230 H 0 0 0 0 0 0 -0.8642 1.4654 -3.9009 H 0 0 0 0 0 0 -0.6172 0.0539 -2.9154 H 0 0 0 0 0 0 3.8680 2.2717 -1.5319 H 0 0 0 0 0 0 3.9407 0.9930 -2.7480 H 0 0 0 0 0 0 1.0334 3.9577 0.1857 H 0 0 0 0 0 0 2.5046 3.7533 -0.6766 H 0 0 0 0 0 0 0.9991 3.8581 -1.5532 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 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 9 1 0 0 0 8 15 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 11 40 1 0 0 0 11 41 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 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 1 0 0 0 17 45 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 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 28 1 0 0 0 21 23 1 0 0 0 23 24 1 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 2 0 0 0 26 28 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC04259958 > 8_R_7_15_10_9 > 12_R_23_13_11_29 > 13_S_15_12_19_14 > 15_R_8_17_13_16 > 21_R_28_23_20_22 > 23_S_21_12_25_24 > 30.1613 > 8.37476e-05 > 1 > 8_R_7_15_10_9 > 12_R_23_13_11_29 > 13_S_15_12_19_14 > 15_R_8_17_13_16 > 21_R_28_23_20_22 > 23_S_21_12_25_24 > 8_R_7_15_10_9 > 12_R_23_13_11_29 > 13_S_15_12_19_14 > 15_R_8_17_13_16 > 21_R_28_23_20_22 > 23_S_21_12_25_24 > ZINC04259958-596 $$$$ ZINC04279357 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1383 -1.9971 6.3786 C 0 0 0 0 0 0 -0.2489 -0.5236 6.5622 C 0 0 0 0 0 0 -0.5776 0.2751 7.6211 C 0 0 0 0 0 0 -0.5020 1.6142 7.1488 C 0 0 0 0 0 0 -0.1347 1.5382 5.8351 C 0 0 0 0 0 0 0.0270 0.2354 5.4671 O 0 0 0 0 0 0 0.1187 2.5625 4.7702 C 0 0 2 0 0 0 -0.2492 3.5333 5.1066 H 0 0 0 0 0 0 -0.6333 2.2012 3.4828 C 0 0 0 0 0 0 0.0156 1.8029 2.3506 C 0 0 0 0 0 0 -0.6703 1.4531 1.1886 N 0 0 0 0 0 0 -2.0802 1.5354 1.1375 C 0 0 0 0 0 0 -2.6957 1.2644 0.1030 O 0 0 0 0 0 0 -2.7441 1.9536 2.3027 N 0 0 0 0 0 0 -2.0945 2.3250 3.4960 C 0 0 0 0 0 0 -2.7384 2.7526 4.4580 O 0 0 0 0 0 0 -4.1898 2.0663 2.2714 C 0 0 0 0 0 0 -0.0464 1.0021 -0.0384 C 0 0 0 0 0 0 1.4095 1.7686 2.3239 N 0 0 0 0 0 0 2.1785 2.2984 3.3476 C 0 0 0 0 0 0 1.6164 2.7008 4.5089 C 0 0 0 0 0 0 2.4471 3.3293 5.5671 C 0 0 0 0 0 0 1.9789 3.8951 6.5539 O 0 0 0 0 0 0 3.9669 3.2764 5.4060 C 0 0 0 0 0 0 4.3705 3.4367 3.9322 C 0 0 0 0 0 0 3.6647 2.4086 3.0335 C 0 0 0 0 0 0 -0.8427 -2.3444 5.6229 H 0 0 0 0 0 0 0.8666 -2.2709 6.0577 H 0 0 0 0 0 0 -0.3524 -2.5233 7.3087 H 0 0 0 0 0 0 -0.8406 -0.0600 8.6138 H 0 0 0 0 0 0 -0.6901 2.5255 7.6984 H 0 0 0 0 0 0 -4.4209 3.1149 2.0807 H 0 0 0 0 0 0 -4.6054 1.4213 1.4967 H 0 0 0 0 0 0 -4.5879 1.7384 3.2334 H 0 0 0 0 0 0 -0.5283 0.0680 -0.3359 H 0 0 0 0 0 0 1.0132 0.8171 0.1161 H 0 0 0 0 0 0 -0.1996 1.7849 -0.7837 H 0 0 0 0 0 0 1.8647 1.4753 1.4729 H 0 0 0 0 0 0 4.4193 4.0601 6.0139 H 0 0 0 0 0 0 4.3194 2.3220 5.7968 H 0 0 0 0 0 0 4.1167 4.4448 3.6000 H 0 0 0 0 0 0 5.4520 3.3450 3.8279 H 0 0 0 0 0 0 4.1121 1.4264 3.1952 H 0 0 0 0 0 0 3.8213 2.6572 1.9827 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 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 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 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 19 1 0 0 0 11 12 1 0 0 0 11 18 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 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 26 1 0 0 0 20 21 2 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 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04279357 > 7_S_5_9_21_8 > 5.73296 > 6.07577e-05 > 1 > 7_S_5_9_21_8 > 7_S_5_9_21_8 > ZINC04279357-597 $$$$ ZINC04280320 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.9339 2.3804 4.8199 C 0 0 0 0 0 0 -6.5326 2.2038 5.4115 C 0 0 0 0 0 0 -5.5690 2.3910 4.3897 O 0 0 0 0 0 0 -4.2599 2.2758 4.6847 C 0 0 0 0 0 0 -3.8425 2.0214 5.8152 O 0 0 0 0 0 0 -3.4683 2.4980 3.5502 N 0 0 0 0 0 0 -1.9996 2.5125 3.6747 C 0 0 0 0 0 0 -1.2929 1.7464 2.5383 C 0 0 0 0 0 0 -1.8253 2.1295 1.1839 C 0 0 0 0 0 0 -3.1024 2.6087 1.0951 C 0 0 0 0 0 0 -3.5639 2.9264 -0.5454 S 0 0 0 0 0 0 -2.0103 2.3843 -1.1529 C 0 0 0 0 0 0 -1.1831 2.0220 -0.1029 C 0 0 0 0 0 0 0.2132 1.5308 -0.3366 C 0 0 0 0 0 0 0.5231 0.8042 -1.2758 O 0 0 0 0 0 0 1.1419 2.0210 0.4737 N 0 0 0 0 0 0 -1.6950 2.3105 -2.4763 N 0 0 0 0 0 0 -2.3068 2.8594 -3.5385 C 0 0 0 0 0 0 -3.2720 3.6194 -3.4727 O 0 0 0 0 0 0 -1.6778 2.4863 -4.8415 C 0 0 0 0 0 0 -1.6513 3.5379 -5.9326 C 0 0 0 0 0 0 -2.5881 2.3613 -6.0467 C 0 0 0 0 0 0 -4.0495 2.8227 2.2319 C 0 0 0 0 0 0 -8.0591 3.3784 4.3992 H 0 0 0 0 0 0 -8.1188 1.6554 4.0268 H 0 0 0 0 0 0 -8.6980 2.2415 5.5848 H 0 0 0 0 0 0 -6.4278 1.2064 5.8412 H 0 0 0 0 0 0 -6.3676 2.9258 6.2128 H 0 0 0 0 0 0 -1.6883 3.5575 3.6546 H 0 0 0 0 0 0 -1.6610 2.1157 4.6333 H 0 0 0 0 0 0 -1.4376 0.6757 2.6889 H 0 0 0 0 0 0 -0.2232 1.9178 2.6278 H 0 0 0 0 0 0 2.0995 1.7513 0.3191 H 0 0 0 0 0 0 0.8800 2.6912 1.1773 H 0 0 0 0 0 0 -0.8759 1.7531 -2.6814 H 0 0 0 0 0 0 -0.8302 1.8042 -4.7986 H 0 0 0 0 0 0 -2.0944 4.5102 -5.7212 H 0 0 0 0 0 0 -0.7745 3.5615 -6.5759 H 0 0 0 0 0 0 -2.3503 1.5819 -6.7673 H 0 0 0 0 0 0 -3.6515 2.5540 -5.9105 H 0 0 0 0 0 0 -4.3835 3.8609 2.2420 H 0 0 0 0 0 0 -4.9335 2.2114 2.0427 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 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 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 M END > ZINC04280320 > -12.7107 > 6.59263e-05 > 1 > ZINC04280320-598 $$$$ ZINC04280322 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -7.4181 -5.1150 3.0357 C 0 0 0 0 0 0 -8.1985 -4.0051 2.3258 C 0 0 0 0 0 0 -7.2843 -3.0960 1.7379 O 0 0 0 0 0 0 -7.7527 -2.0310 1.0598 C 0 0 0 0 0 0 -8.9532 -1.7974 0.9153 O 0 0 0 0 0 0 -6.7011 -1.2600 0.5478 N 0 0 0 0 0 0 -6.9927 -0.1022 -0.3172 C 0 0 0 0 0 0 -6.1746 1.1474 0.0663 C 0 0 0 0 0 0 -4.7182 0.8275 0.2573 C 0 0 0 0 0 0 -4.3545 -0.4549 0.5572 C 0 0 0 0 0 0 -2.6333 -0.6284 0.6716 S 0 0 0 0 0 0 -2.3753 1.0701 0.3127 C 0 0 0 0 0 0 -3.5896 1.7162 0.1503 C 0 0 0 0 0 0 -3.6790 3.1834 -0.1448 C 0 0 0 0 0 0 -2.8464 3.7901 -0.8121 O 0 0 0 0 0 0 -4.6722 3.8315 0.4507 N 0 0 0 0 0 0 -1.1466 1.6459 0.1927 N 0 0 0 0 0 0 0.0625 1.1762 0.5409 C 0 0 0 0 0 0 0.2632 0.1080 1.1157 O 0 0 0 0 0 0 1.2542 2.0835 0.2061 C 0 0 0 0 0 0 1.9758 2.5213 1.4915 C 0 0 0 0 0 0 2.2184 1.3707 -0.7566 C 0 0 0 0 0 0 -5.2818 -1.6100 0.7608 C 0 0 0 0 0 0 -6.7787 -4.7059 3.8183 H 0 0 0 0 0 0 -8.0970 -5.8311 3.4988 H 0 0 0 0 0 0 -6.7851 -5.6594 2.3345 H 0 0 0 0 0 0 -8.8378 -3.4796 3.0369 H 0 0 0 0 0 0 -8.8439 -4.4309 1.5560 H 0 0 0 0 0 0 -6.7431 -0.3958 -1.3376 H 0 0 0 0 0 0 -8.0535 0.1538 -0.3300 H 0 0 0 0 0 0 -6.3098 1.9034 -0.7079 H 0 0 0 0 0 0 -6.5822 1.5659 0.9868 H 0 0 0 0 0 0 -5.2940 3.3295 1.0622 H 0 0 0 0 0 0 -4.7413 4.8266 0.3140 H 0 0 0 0 0 0 -1.1551 2.5670 -0.2263 H 0 0 0 0 0 0 0.8822 2.9793 -0.2935 H 0 0 0 0 0 0 2.4010 1.6655 2.0182 H 0 0 0 0 0 0 2.7884 3.2134 1.2711 H 0 0 0 0 0 0 1.2917 3.0222 2.1774 H 0 0 0 0 0 0 1.7060 1.0552 -1.6664 H 0 0 0 0 0 0 3.0388 2.0254 -1.0498 H 0 0 0 0 0 0 2.6504 0.4800 -0.2975 H 0 0 0 0 0 0 -5.0156 -2.4208 0.0816 H 0 0 0 0 0 0 -5.1228 -1.9847 1.7732 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 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 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 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 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 M END > ZINC04280322 > -17.6365 > 0.000100226 > 1 > ZINC04280322-599 $$$$ ZINC04284887 3D Structure written by MMmdl. 51 56 0 0 1 0 999 V2000 -4.1354 4.6310 8.8894 C 0 0 0 0 0 0 -3.1334 3.7756 8.2479 N 0 0 0 0 0 0 -2.9572 3.8560 6.8463 C 0 0 0 0 0 0 -2.0276 3.0583 6.2752 C 0 0 0 0 0 0 -1.2028 2.1230 7.0255 C 0 0 0 0 0 0 -0.3717 1.4188 6.4473 O 0 0 0 0 0 0 -1.4441 2.1172 8.3692 N 0 0 0 0 0 0 -2.3801 2.9113 9.0020 C 0 0 0 0 0 0 -2.5416 2.8495 10.2245 O 0 0 0 0 0 0 -0.6588 1.2033 9.2213 C 0 0 0 0 0 0 -2.0485 3.3221 4.9134 N 0 0 0 0 0 0 -2.9960 4.2604 4.7692 C 0 0 0 0 0 0 -3.6001 4.6450 5.8916 N 0 0 0 0 0 0 -3.2465 4.7302 3.4861 N 0 0 0 0 0 0 -2.5462 4.3280 2.4087 N 0 0 0 0 0 0 -1.6179 3.4214 2.4907 C 0 0 0 0 0 0 -1.2752 2.7553 3.8231 C 0 0 0 0 0 0 -0.8264 3.0352 1.2365 C 0 0 0 0 0 0 -0.5826 1.4983 1.1788 C 0 0 0 0 0 0 0.2414 1.1244 -0.0718 C 0 0 0 0 0 0 -0.5232 1.5431 -1.3429 C 0 0 0 0 0 0 -0.7480 3.0677 -1.3172 C 0 0 0 0 0 0 -1.5734 3.4481 -0.0704 C 0 0 0 0 0 0 0.6116 3.7951 -1.2729 C 0 0 0 0 0 0 1.3729 3.3715 -0.0000 C 0 0 0 0 0 0 1.6046 1.8461 -0.0229 C 0 0 0 0 0 0 0.5501 3.7540 1.2506 C 0 0 0 0 0 0 -4.8837 4.0238 9.4004 H 0 0 0 0 0 0 -3.6649 5.2807 9.6286 H 0 0 0 0 0 0 -4.6599 5.2689 8.1779 H 0 0 0 0 0 0 -1.3208 0.5127 9.7461 H 0 0 0 0 0 0 0.0705 0.5950 8.6845 H 0 0 0 0 0 0 -0.1057 1.7684 9.9732 H 0 0 0 0 0 0 -3.9625 5.4390 3.4048 H 0 0 0 0 0 0 -1.4866 1.6873 3.7838 H 0 0 0 0 0 0 -0.2169 2.8804 4.0495 H 0 0 0 0 0 0 -1.5333 0.9626 1.1704 H 0 0 0 0 0 0 -0.0398 1.1507 2.0584 H 0 0 0 0 0 0 0.4042 0.0460 -0.0884 H 0 0 0 0 0 0 0.0377 1.2581 -2.2341 H 0 0 0 0 0 0 -1.4787 1.0199 -1.4013 H 0 0 0 0 0 0 -1.2899 3.3684 -2.2148 H 0 0 0 0 0 0 -1.7588 4.5235 -0.0890 H 0 0 0 0 0 0 -2.5533 2.9700 -0.1157 H 0 0 0 0 0 0 0.4635 4.8759 -1.2839 H 0 0 0 0 0 0 1.1973 3.5572 -2.1619 H 0 0 0 0 0 0 2.3358 3.8831 0.0310 H 0 0 0 0 0 0 2.1683 1.5347 0.8577 H 0 0 0 0 0 0 2.2101 1.5688 -0.8871 H 0 0 0 0 0 0 1.1144 3.4940 2.1471 H 0 0 0 0 0 0 0.4107 4.8361 1.2834 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 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 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 17 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 34 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 26 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 24 1 0 0 0 22 42 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 26 1 0 0 0 25 27 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 M END > ZINC04284887 > 33.8704 > 0.000113704 > 1 > ZINC04284887-600 $$$$ ZINC04284887 3D Structure written by MMmdl. 52 57 0 0 1 0 999 V2000 -4.2290 4.5379 8.9010 C 0 0 0 0 0 0 -3.1961 3.7155 8.2589 N 0 0 0 0 0 0 -2.9881 3.7859 6.8627 C 0 0 0 0 0 0 -2.0410 3.0334 6.2709 C 0 0 0 0 0 0 -1.1960 2.1106 7.0761 C 0 0 0 0 0 0 -0.3396 1.4328 6.5091 O 0 0 0 0 0 0 -1.4653 2.1077 8.4137 N 0 0 0 0 0 0 -2.4315 2.8754 9.0266 C 0 0 0 0 0 0 -2.6198 2.8215 10.2402 O 0 0 0 0 0 0 -0.6707 1.2200 9.2850 C 0 0 0 0 0 0 -2.0599 3.2998 4.9297 N 0 0 0 0 0 0 -3.0185 4.2104 4.7135 C 0 0 0 0 0 0 -3.2705 4.6710 3.4827 N 0 0 0 0 0 0 -2.5664 4.2900 2.4007 N 0 0 0 0 0 0 -1.6110 3.4094 2.4748 C 0 0 0 0 0 0 -1.2546 2.7599 3.8151 C 0 0 0 0 0 0 -0.8125 3.0414 1.2201 C 0 0 0 0 0 0 -0.5472 1.5081 1.1563 C 0 0 0 0 0 0 0.2829 1.1522 -0.0953 C 0 0 0 0 0 0 -0.4863 1.5662 -1.3652 C 0 0 0 0 0 0 -0.7330 3.0872 -1.3326 C 0 0 0 0 0 0 -1.5648 3.4501 -0.0852 C 0 0 0 0 0 0 0.6162 3.8330 -1.2842 C 0 0 0 0 0 0 1.3826 3.4146 -0.0127 C 0 0 0 0 0 0 1.6356 1.8928 -0.0428 C 0 0 0 0 0 0 0.5541 3.7800 1.2390 C 0 0 0 0 0 0 -4.9590 3.9058 9.4114 H 0 0 0 0 0 0 -3.7838 5.1935 9.6526 H 0 0 0 0 0 0 -4.7763 5.1685 8.2020 H 0 0 0 0 0 0 -0.1454 1.8011 10.0453 H 0 0 0 0 0 0 -1.3202 0.5121 9.8033 H 0 0 0 0 0 0 0.0855 0.6285 8.7660 H 0 0 0 0 0 0 -4.0005 5.3560 3.3226 H 0 0 0 0 0 0 -1.4265 1.6839 3.7759 H 0 0 0 0 0 0 -0.2012 2.9209 4.0468 H 0 0 0 0 0 0 -1.4891 0.9568 1.1408 H 0 0 0 0 0 0 0.0014 1.1618 2.0326 H 0 0 0 0 0 0 0.4621 0.0762 -0.1193 H 0 0 0 0 0 0 0.0809 1.2944 -2.2569 H 0 0 0 0 0 0 -1.4331 1.0282 -1.4305 H 0 0 0 0 0 0 -1.2768 3.3835 -2.2308 H 0 0 0 0 0 0 -1.7650 4.5229 -0.1017 H 0 0 0 0 0 0 -2.5371 2.9572 -0.1377 H 0 0 0 0 0 0 0.4552 4.9119 -1.2942 H 0 0 0 0 0 0 1.2059 3.6051 -2.1736 H 0 0 0 0 0 0 2.3389 3.9387 0.0189 H 0 0 0 0 0 0 2.2067 1.5837 0.8337 H 0 0 0 0 0 0 2.2437 1.6289 -0.9097 H 0 0 0 0 0 0 1.1252 3.5240 2.1321 H 0 0 0 0 0 0 0.4021 4.8604 1.2733 H 0 0 0 0 0 0 -3.6051 4.5278 5.8833 N 0 3 0 0 0 0 -4.3586 5.1912 6.0079 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 51 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 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 51 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 25 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 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 41 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 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 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04284887 > 71.4362 > 0.000119531 > 1 > ZINC04284887-601 $$$$ ZINC04287908 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.0873 6.5213 6.9449 C 0 0 0 0 0 0 1.8115 5.9372 6.7263 O 0 0 0 0 0 0 1.1564 6.2250 5.5491 C 0 0 0 0 0 0 1.6705 7.0689 4.5354 C 0 0 0 0 0 0 0.9292 7.3069 3.3620 C 0 0 0 0 0 0 -0.3378 6.7081 3.1778 C 0 0 0 0 0 0 -1.1664 6.9142 1.9750 C 0 0 0 0 0 0 -2.3646 6.2946 1.9000 C 0 0 0 0 0 0 -2.8848 5.4160 2.9697 C 0 0 0 0 0 0 -3.9773 4.8616 2.8792 O 0 0 0 0 0 0 -2.0826 5.2560 4.0615 O 0 0 0 0 0 0 -0.8538 5.8654 4.1877 C 0 0 0 0 0 0 -0.1064 5.6319 5.3590 C 0 0 0 0 0 0 -0.6128 7.8262 0.8739 C 0 0 0 0 0 0 -1.4828 7.9850 -0.2997 N 0 0 0 0 0 0 -1.4546 7.1904 -1.3749 C 0 0 0 0 0 0 -0.7172 6.2229 -1.5592 O 0 0 0 0 0 0 -2.5129 7.6622 -2.3702 C 0 0 0 0 0 0 -1.8664 8.0995 -3.7090 C 0 0 0 0 0 0 -2.6012 9.1983 -4.5061 C 0 0 0 0 0 0 -4.1323 9.0714 -4.6354 C 0 0 0 0 0 0 -4.6877 7.6379 -4.6700 C 0 0 0 0 0 0 -4.8829 7.0305 -3.2689 C 0 0 0 0 0 0 -3.5876 6.5671 -2.5790 C 0 0 0 0 0 0 -3.0213 8.7885 -1.6084 N 0 0 0 0 0 0 -2.4088 8.9464 -0.4348 C 0 0 0 0 0 0 -2.6706 9.8285 0.3767 O 0 0 0 0 0 0 3.4696 6.1979 7.9130 H 0 0 0 0 0 0 3.0298 7.6105 6.9607 H 0 0 0 0 0 0 3.8051 6.2072 6.1859 H 0 0 0 0 0 0 2.6330 7.5472 4.6330 H 0 0 0 0 0 0 1.3533 7.9560 2.6114 H 0 0 0 0 0 0 -3.0089 6.4119 1.0444 H 0 0 0 0 0 0 -0.5084 4.9862 6.1260 H 0 0 0 0 0 0 -0.4137 8.8101 1.3028 H 0 0 0 0 0 0 0.3515 7.4327 0.5468 H 0 0 0 0 0 0 -0.8443 8.4451 -3.5403 H 0 0 0 0 0 0 -1.7518 7.2202 -4.3450 H 0 0 0 0 0 0 -2.1687 9.2217 -5.5074 H 0 0 0 0 0 0 -2.3709 10.1735 -4.0748 H 0 0 0 0 0 0 -4.4326 9.5865 -5.5492 H 0 0 0 0 0 0 -4.6189 9.6261 -3.8326 H 0 0 0 0 0 0 -4.0750 6.9922 -5.3007 H 0 0 0 0 0 0 -5.6665 7.6728 -5.1509 H 0 0 0 0 0 0 -5.5378 6.1629 -3.3616 H 0 0 0 0 0 0 -5.4222 7.7293 -2.6283 H 0 0 0 0 0 0 -3.1550 5.7454 -3.1528 H 0 0 0 0 0 0 -3.8569 6.1259 -1.6172 H 0 0 0 0 0 0 -3.7549 9.3944 -1.9373 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 13 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 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 33 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 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 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 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 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 M END > ZINC04287908 > 24.8932 > 5.59568e-05 > 1 > ZINC04287908-602 $$$$ ZINC04292874 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 8.1425 5.4090 0.1979 C 0 0 0 0 0 0 7.0626 4.9049 -0.7452 C 0 0 0 0 0 0 7.0460 5.2245 -1.9327 O 0 0 0 0 0 0 6.1813 4.1026 -0.1325 O 0 0 0 0 0 0 5.0938 3.5496 -0.8623 C 0 0 1 0 0 0 4.7770 4.2489 -1.6390 H 0 0 0 0 0 0 5.4427 2.2054 -1.5402 C 0 0 0 0 0 0 4.1499 1.3653 -1.5225 C 0 0 0 0 0 0 3.1049 2.3185 -0.9334 C 0 0 2 0 0 0 2.8222 2.9530 -1.7782 H 0 0 0 0 0 0 3.8668 3.2479 0.0253 C 0 0 2 0 0 0 2.9917 4.4937 0.3460 C 0 0 0 0 0 0 1.4612 4.2490 0.2197 C 0 0 0 0 0 0 1.0622 2.7880 0.5388 C 0 0 2 0 0 0 1.4674 2.6117 1.5342 H 0 0 0 0 0 0 1.7538 1.7762 -0.4102 C 0 0 2 0 0 0 1.1267 1.6867 -1.2995 H 0 0 0 0 0 0 1.7646 0.3783 0.2513 C 0 0 0 0 0 0 0.4737 0.1128 1.0657 C 0 0 0 0 0 0 -0.6996 0.9463 0.5622 C 0 0 1 0 0 0 -0.4605 2.4646 0.6514 C 0 0 2 0 0 0 -1.2988 3.2500 -0.3489 C 0 0 0 0 0 0 -2.1218 2.7317 -1.2781 C 0 0 0 0 0 0 -2.3339 1.2857 -1.4157 C 0 0 0 0 0 0 -3.0526 0.8216 -2.2972 O 0 0 0 0 0 0 -1.6574 0.3583 -0.4458 C 0 0 2 0 0 0 -1.4825 -0.6668 -0.7643 H 0 0 0 0 0 0 -2.0187 0.5239 0.9361 O 0 0 0 0 0 0 -0.8607 2.8308 1.9501 O 0 0 0 0 0 0 4.3243 2.5412 1.3325 C 0 0 0 0 0 0 8.7055 4.5708 0.6071 H 0 0 0 0 0 0 8.8312 6.0660 -0.3327 H 0 0 0 0 0 0 7.6938 5.9652 1.0204 H 0 0 0 0 0 0 6.2278 1.6858 -0.9898 H 0 0 0 0 0 0 5.8121 2.3696 -2.5531 H 0 0 0 0 0 0 4.2885 0.4863 -0.8930 H 0 0 0 0 0 0 3.8690 1.0192 -2.5177 H 0 0 0 0 0 0 3.2195 4.8456 1.3530 H 0 0 0 0 0 0 3.2606 5.3243 -0.3079 H 0 0 0 0 0 0 0.9285 4.9356 0.8793 H 0 0 0 0 0 0 1.1470 4.4951 -0.7951 H 0 0 0 0 0 0 2.6263 0.2623 0.9085 H 0 0 0 0 0 0 1.8742 -0.3796 -0.5253 H 0 0 0 0 0 0 0.6380 0.3659 2.1142 H 0 0 0 0 0 0 0.2179 -0.9469 1.0441 H 0 0 0 0 0 0 -1.2164 4.3249 -0.2868 H 0 0 0 0 0 0 -2.6752 3.3799 -1.9404 H 0 0 0 0 0 0 -1.5683 2.2439 2.1895 H 0 0 0 0 0 0 4.9371 1.6625 1.1351 H 0 0 0 0 0 0 4.9266 3.2111 1.9465 H 0 0 0 0 0 0 3.4995 2.2152 1.9593 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 5 6 1 0 0 0 5 11 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 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 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 14 16 1 0 0 0 16 17 1 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 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 29 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 26 1 0 0 0 26 27 1 0 0 0 26 28 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 > ZINC04292874 > 5_S_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_30 > 14_R_21_16_13_15 > 16_R_14_9_18_17 > 20_S_28_21_26_19 > 21_S_29_20_14_22 > 26_R_28_24_20_27 > 52.533 > 5.46067e-05 > 1 > 5_S_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_30 > 14_R_21_16_13_15 > 16_R_14_9_18_17 > 20_S_28_21_26_19 > 21_S_29_20_14_22 > 26_R_28_24_20_27 > 5_S_4_11_7_6 > 9_S_11_16_8_10 > 11_S_5_9_12_30 > 14_R_21_16_13_15 > 16_R_14_9_18_17 > 20_S_28_21_26_19 > 21_S_29_20_14_22 > 26_R_28_24_20_27 > ZINC04292874-603 $$$$ ZINC04295745 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.4114 5.0060 0.9366 C 0 0 0 0 0 0 -0.8949 3.6573 0.3326 C 0 0 0 0 0 0 -0.5077 2.4050 1.1690 C 0 0 1 0 0 0 0.5664 2.2697 1.3012 H 0 0 0 0 0 0 -1.2650 2.6532 2.5059 C 0 0 0 0 0 0 -2.5882 3.2999 2.0309 C 0 0 0 0 0 0 -2.4127 3.3693 0.4932 C 0 0 2 0 0 0 -2.5114 1.9084 0.0246 C 0 0 0 0 0 0 -3.5213 1.3867 -0.4527 O 0 0 0 0 0 0 -1.1699 1.2354 0.3799 C 0 0 2 0 0 0 -0.5502 1.0642 -0.4919 H 0 0 0 0 0 0 -1.3074 0.0276 1.1794 N 0 0 0 0 0 0 -1.8762 -1.0665 0.8294 C 0 0 0 0 0 0 -2.4093 -1.6585 -0.4560 C 0 0 0 0 0 0 -3.2838 -2.7088 -0.3682 C 0 0 0 0 0 0 -3.9264 -3.3006 -1.4540 N 0 0 0 0 0 0 -3.7805 -2.7321 -2.7362 C 0 0 0 0 0 0 -4.4009 -3.1718 -3.7078 O 0 0 0 0 0 0 -2.8729 -1.6670 -2.8625 N 0 0 0 0 0 0 -2.1080 -1.1296 -1.8028 C 0 0 0 0 0 0 -1.1985 -0.3446 -2.0735 O 0 0 0 0 0 0 -2.6497 -1.1177 -4.1881 C 0 0 0 0 0 0 -4.8112 -4.4493 -1.3768 C 0 0 0 0 0 0 -3.7083 -3.2605 0.7896 O 0 0 0 0 0 0 -3.3810 4.3256 -0.2239 C 0 0 0 0 0 0 -0.3608 3.6470 -1.1307 C 0 0 0 0 0 0 0.6778 5.0572 0.9389 H 0 0 0 0 0 0 -0.7701 5.8478 0.3437 H 0 0 0 0 0 0 -0.7331 5.1977 1.9577 H 0 0 0 0 0 0 -1.4331 1.7432 3.0822 H 0 0 0 0 0 0 -0.7073 3.3258 3.1575 H 0 0 0 0 0 0 -3.4541 2.6998 2.3181 H 0 0 0 0 0 0 -2.7307 4.2874 2.4699 H 0 0 0 0 0 0 -2.0475 -1.7479 1.6643 H 0 0 0 0 0 0 -2.4968 -0.0404 -4.1012 H 0 0 0 0 0 0 -1.7689 -1.6165 -4.5938 H 0 0 0 0 0 0 -3.5243 -1.2791 -4.8191 H 0 0 0 0 0 0 -4.6615 -5.0795 -2.2557 H 0 0 0 0 0 0 -4.5651 -5.0442 -0.4984 H 0 0 0 0 0 0 -5.8299 -4.0629 -1.3268 H 0 0 0 0 0 0 -3.3357 -2.7862 1.5154 H 0 0 0 0 0 0 -4.4177 4.0491 -0.0291 H 0 0 0 0 0 0 -3.2430 5.3536 0.1093 H 0 0 0 0 0 0 -3.2333 4.3008 -1.3039 H 0 0 0 0 0 0 -0.6900 2.8062 -1.7403 H 0 0 0 0 0 0 -0.6785 4.5428 -1.6653 H 0 0 0 0 0 0 0.7296 3.6373 -1.1434 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 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 10 1 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 25 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 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 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 47 1 0 0 0 M END > ZINC04295745 > 3_R_10_2_5_4 > 7_S_8_2_6_25 > 10_R_12_8_3_11 > 94.1868 > 0.000153524 > 1 > 3_R_10_2_5_4 > 7_S_8_2_6_25 > 10_R_12_8_3_11 > 3_R_10_2_5_4 > 7_S_8_2_6_25 > 10_R_12_8_3_11 > ZINC04295745-604 $$$$ ZINC04305955 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1409 3.3901 -5.7133 C 0 0 0 0 0 0 -1.4925 1.9006 -5.7770 C 0 0 0 0 0 0 -2.4216 1.4363 -4.6472 C 0 0 0 0 0 0 -1.7216 1.3643 -3.2793 C 0 0 0 0 0 0 -1.7219 2.6209 -2.5233 N 0 0 0 0 0 0 -1.4713 3.8891 -3.2166 C 0 0 0 0 0 0 -0.4820 3.8138 -4.3931 C 0 0 0 0 0 0 -2.1057 2.6431 -1.2171 C 0 0 0 0 0 0 -1.6420 1.7354 -0.2338 C 0 0 0 0 0 0 -2.2257 1.8877 1.0398 C 0 0 0 0 0 0 -3.1360 2.8305 1.3082 N 0 0 0 0 0 0 -3.4812 3.6491 0.3200 C 0 0 0 0 0 0 -3.0125 3.5939 -0.9188 N 0 0 0 0 0 0 -4.4183 4.6465 0.6027 N 0 0 0 0 0 0 -4.6940 5.7040 -0.3799 C 0 0 0 0 0 0 -5.3692 6.9821 0.1576 C 0 0 0 0 0 0 -4.5998 7.6568 1.3067 C 0 0 0 0 0 0 -4.9585 7.0877 2.6880 C 0 0 0 0 0 0 -4.5562 5.6194 2.8912 C 0 0 0 0 0 0 -5.1758 4.6648 1.8578 C 0 0 0 0 0 0 -1.9265 1.1265 2.1040 N 0 0 0 0 0 0 -0.5964 0.7334 -0.4975 N 0 3 0 0 0 0 -0.8478 -0.4374 -0.2264 O 0 0 0 0 0 0 0.4765 1.1155 -0.9528 O 0 5 0 0 0 0 -0.4620 3.6192 -6.5356 H 0 0 0 0 0 0 -2.0346 3.9905 -5.8887 H 0 0 0 0 0 0 -0.5790 1.3044 -5.7710 H 0 0 0 0 0 0 -1.9730 1.6993 -6.7351 H 0 0 0 0 0 0 -2.7598 0.4303 -4.8990 H 0 0 0 0 0 0 -3.3246 2.0465 -4.5970 H 0 0 0 0 0 0 -0.6981 1.0039 -3.3919 H 0 0 0 0 0 0 -2.2420 0.6082 -2.6892 H 0 0 0 0 0 0 -2.4215 4.3176 -3.5388 H 0 0 0 0 0 0 -1.0660 4.5890 -2.4834 H 0 0 0 0 0 0 0.3738 3.1820 -4.1510 H 0 0 0 0 0 0 -0.0739 4.8143 -4.5413 H 0 0 0 0 0 0 -3.7511 5.9982 -0.8437 H 0 0 0 0 0 0 -5.2999 5.2757 -1.1792 H 0 0 0 0 0 0 -6.4042 6.7927 0.4431 H 0 0 0 0 0 0 -5.4301 7.6869 -0.6726 H 0 0 0 0 0 0 -4.8421 8.7202 1.3080 H 0 0 0 0 0 0 -3.5245 7.5940 1.1334 H 0 0 0 0 0 0 -6.0304 7.1969 2.8575 H 0 0 0 0 0 0 -4.4735 7.6913 3.4560 H 0 0 0 0 0 0 -4.8869 5.3144 3.8846 H 0 0 0 0 0 0 -3.4703 5.5148 2.8965 H 0 0 0 0 0 0 -6.2190 4.9175 1.6709 H 0 0 0 0 0 0 -5.2135 3.6604 2.2807 H 0 0 0 0 0 0 -1.4633 0.2369 1.9757 H 0 0 0 0 0 0 -2.5038 1.2220 2.9251 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 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 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 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 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 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 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04305955 > -54.567 > 8.58633e-05 > 1 > ZINC04305955-605 $$$$ ZINC04306068 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.3439 7.5266 -2.0265 C 0 0 0 0 0 0 -3.3353 6.2665 -1.1517 C 0 0 2 0 0 0 -3.7936 5.4613 -1.7291 H 0 0 0 0 0 0 -4.1645 6.4620 0.1293 C 0 0 0 0 0 0 -4.1189 5.1931 0.9973 C 0 0 1 0 0 0 -4.5802 4.3800 0.4337 H 0 0 0 0 0 0 -2.6578 4.8053 1.2890 C 0 0 0 0 0 0 -1.8832 4.6536 0.0576 N 0 0 0 0 0 0 -1.8974 5.8363 -0.8032 C 0 0 0 0 0 0 -0.9487 3.6797 -0.0811 C 0 0 0 0 0 0 -1.2177 2.3022 0.0936 C 0 0 0 0 0 0 -0.0944 1.4583 -0.0128 C 0 0 0 0 0 0 1.1333 1.9233 -0.2768 N 0 0 0 0 0 0 1.2663 3.2330 -0.4508 C 0 0 0 0 0 0 0.2923 4.1252 -0.3570 N 0 0 0 0 0 0 2.5404 3.7124 -0.7310 N 0 0 0 0 0 0 2.8895 5.1322 -0.6756 C 0 0 0 0 0 0 3.5688 5.4456 0.6700 C 0 0 0 0 0 0 4.7280 4.6270 0.8216 O 0 0 0 0 0 0 4.4244 3.2336 0.7676 C 0 0 0 0 0 0 3.7500 2.9042 -0.5770 C 0 0 0 0 0 0 -0.1360 0.1241 0.1262 N 0 0 0 0 0 0 -2.5735 1.7789 0.3269 N 0 3 0 0 0 0 -2.7460 1.0643 1.3104 O 0 0 0 0 0 0 -3.4535 2.0576 -0.4803 O 0 5 0 0 0 0 -4.9191 5.3667 2.2941 C 0 0 0 0 0 0 -2.7852 7.3669 -2.9492 H 0 0 0 0 0 0 -4.3609 7.8059 -2.3032 H 0 0 0 0 0 0 -2.8946 8.3740 -1.5078 H 0 0 0 0 0 0 -3.7772 7.3110 0.6942 H 0 0 0 0 0 0 -5.1972 6.7008 -0.1278 H 0 0 0 0 0 0 -2.6240 3.8949 1.8878 H 0 0 0 0 0 0 -2.1828 5.5781 1.8952 H 0 0 0 0 0 0 -1.3652 6.6434 -0.2980 H 0 0 0 0 0 0 -1.3474 5.6307 -1.7235 H 0 0 0 0 0 0 3.5690 5.3635 -1.4963 H 0 0 0 0 0 0 2.0213 5.7760 -0.8176 H 0 0 0 0 0 0 2.8805 5.2811 1.5007 H 0 0 0 0 0 0 3.8678 6.4933 0.7063 H 0 0 0 0 0 0 3.7804 2.9565 1.6038 H 0 0 0 0 0 0 5.3486 2.6655 0.8748 H 0 0 0 0 0 0 3.5425 1.8360 -0.6424 H 0 0 0 0 0 0 4.4324 3.1259 -1.3979 H 0 0 0 0 0 0 0.7371 -0.3785 0.1657 H 0 0 0 0 0 0 -0.9370 -0.3198 0.5549 H 0 0 0 0 0 0 -5.9608 5.6100 2.0826 H 0 0 0 0 0 0 -4.9110 4.4501 2.8849 H 0 0 0 0 0 0 -4.5089 6.1659 2.9122 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 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 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 23 1 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 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 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 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 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 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04306068 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > -66.3576 > 5.04751e-05 > 1 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > 2_R_9_4_1_3 > 5_S_7_4_26_6 > ZINC04306068-606 $$$$ ZINC04306243 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.9854 2.5363 -0.8580 C 0 0 0 0 0 0 1.5207 2.0642 0.5264 C 0 0 0 0 0 0 0.2288 1.3785 0.4725 N 0 0 0 0 0 0 -0.9230 2.2582 0.6787 C 0 0 0 0 0 0 -1.3473 2.3245 2.1521 C 0 0 0 0 0 0 0.1057 0.0049 0.2528 C 0 0 0 0 0 0 1.2239 -0.6826 0.0427 N 0 0 0 0 0 0 1.1090 -1.9990 -0.1723 C 0 0 0 0 0 0 -0.1345 -2.6617 -0.1672 C 0 0 0 0 0 0 -1.2488 -1.8260 0.0654 C 0 0 0 0 0 0 -1.1190 -0.5026 0.2639 N 0 0 0 0 0 0 -2.5192 -2.2773 0.0827 N 0 0 0 0 0 0 -3.0589 -2.8857 1.2938 C 0 0 0 0 0 0 -4.2171 -3.8428 0.9553 C 0 0 2 0 0 0 -3.8463 -4.6678 0.3437 H 0 0 0 0 0 0 -5.2139 -3.1267 0.2317 O 0 0 0 0 0 0 -4.7186 -2.6029 -0.9970 C 0 0 2 0 0 0 -4.3599 -3.4259 -1.6183 H 0 0 0 0 0 0 -3.5595 -1.6286 -0.7086 C 0 0 0 0 0 0 -5.8819 -1.9178 -1.7166 C 0 0 0 0 0 0 -4.8731 -4.4208 2.2106 C 0 0 0 0 0 0 -0.2603 -4.1060 -0.4265 N 0 3 0 0 0 0 0.2262 -4.5386 -1.4673 O 0 0 0 0 0 0 -0.7982 -4.8122 0.4199 O 0 5 0 0 0 0 2.2875 -2.6065 -0.3797 N 0 0 0 0 0 0 2.9456 3.0478 -0.7892 H 0 0 0 0 0 0 2.1084 1.6940 -1.5395 H 0 0 0 0 0 0 1.2712 3.2286 -1.3039 H 0 0 0 0 0 0 1.4532 2.9185 1.2007 H 0 0 0 0 0 0 2.2727 1.4072 0.9657 H 0 0 0 0 0 0 -0.6867 3.2607 0.3207 H 0 0 0 0 0 0 -1.7614 1.9217 0.0671 H 0 0 0 0 0 0 -0.5395 2.6945 2.7837 H 0 0 0 0 0 0 -2.2005 2.9910 2.2786 H 0 0 0 0 0 0 -1.6401 1.3410 2.5212 H 0 0 0 0 0 0 -2.2787 -3.4132 1.8430 H 0 0 0 0 0 0 -3.4123 -2.0904 1.9519 H 0 0 0 0 0 0 -3.9229 -0.7558 -0.1637 H 0 0 0 0 0 0 -3.1354 -1.2610 -1.6443 H 0 0 0 0 0 0 -5.5651 -1.5059 -2.6747 H 0 0 0 0 0 0 -6.6885 -2.6257 -1.9077 H 0 0 0 0 0 0 -6.2898 -1.1038 -1.1168 H 0 0 0 0 0 0 -5.6922 -5.0891 1.9451 H 0 0 0 0 0 0 -4.1558 -4.9908 2.8012 H 0 0 0 0 0 0 -5.2797 -3.6305 2.8418 H 0 0 0 0 0 0 2.3096 -3.5113 -0.8305 H 0 0 0 0 0 0 3.0907 -2.0147 -0.5265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 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 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 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 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 19 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 1 0 0 0 14 16 1 0 0 0 14 21 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 38 1 0 0 0 19 39 1 0 0 0 20 40 1 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 25 46 1 0 0 0 25 47 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04306243 > 14_R_16_13_21_15 > 17_S_16_19_20_18 > -71.4243 > 5.1982e-05 > 1 > 14_R_16_13_21_15 > 17_S_16_19_20_18 > 14_R_16_13_21_15 > 17_S_16_19_20_18 > ZINC04306243-607 $$$$ ZINC04306250 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.8787 8.1832 -2.1097 C 0 0 0 0 0 0 -2.6582 7.2807 -2.2999 C 0 0 2 0 0 0 -2.4896 7.1448 -3.3699 H 0 0 0 0 0 0 -2.8380 5.9107 -1.6185 C 0 0 0 0 0 0 -1.6207 5.1095 -1.7264 N 0 0 0 0 0 0 -0.4432 5.8292 -1.2454 C 0 0 0 0 0 0 -0.3265 7.2104 -1.9197 C 0 0 1 0 0 0 -0.1557 7.0817 -2.9904 H 0 0 0 0 0 0 -1.5348 7.9387 -1.7232 O 0 0 0 0 0 0 0.8199 8.0402 -1.3385 C 0 0 0 0 0 0 -1.6345 3.7654 -1.8918 C 0 0 0 0 0 0 -2.3513 3.1006 -2.9150 C 0 0 0 0 0 0 -2.2904 1.6932 -2.8639 C 0 0 0 0 0 0 -1.5939 1.0354 -1.9300 N 0 0 0 0 0 0 -0.9348 1.7589 -1.0310 C 0 0 0 0 0 0 -0.9285 3.0837 -0.9704 N 0 0 0 0 0 0 -0.1923 1.0735 -0.0659 N 0 0 0 0 0 0 0.7153 1.8049 0.8292 C 0 0 0 0 0 0 1.8085 0.9720 1.5290 C 0 0 0 0 0 0 2.7063 0.1830 0.5601 C 0 0 0 0 0 0 2.1308 -1.1927 0.1903 C 0 0 0 0 0 0 0.8200 -1.1363 -0.6084 C 0 0 0 0 0 0 -0.3057 -0.3773 0.1124 C 0 0 0 0 0 0 -2.9003 0.8778 -3.7381 N 0 0 0 0 0 0 -3.0697 3.8155 -3.9834 N 0 3 0 0 0 0 -2.4647 4.6672 -4.6258 O 0 0 0 0 0 0 -4.2417 3.5108 -4.1858 O 0 5 0 0 0 0 -3.7238 9.1478 -2.5932 H 0 0 0 0 0 0 -4.7719 7.7331 -2.5432 H 0 0 0 0 0 0 -4.0710 8.3683 -1.0528 H 0 0 0 0 0 0 -3.6996 5.3915 -2.0369 H 0 0 0 0 0 0 -3.0577 6.0536 -0.5596 H 0 0 0 0 0 0 -0.5165 5.9367 -0.1625 H 0 0 0 0 0 0 0.4593 5.2485 -1.4434 H 0 0 0 0 0 0 1.7773 7.5364 -1.4715 H 0 0 0 0 0 0 0.8820 9.0108 -1.8306 H 0 0 0 0 0 0 0.6758 8.2166 -0.2724 H 0 0 0 0 0 0 1.2135 2.5858 0.2525 H 0 0 0 0 0 0 0.1122 2.3225 1.5761 H 0 0 0 0 0 0 1.3806 0.3126 2.2846 H 0 0 0 0 0 0 2.4364 1.6686 2.0858 H 0 0 0 0 0 0 3.6746 0.0250 1.0364 H 0 0 0 0 0 0 2.9055 0.7695 -0.3379 H 0 0 0 0 0 0 1.9772 -1.7771 1.0983 H 0 0 0 0 0 0 2.8712 -1.7406 -0.3935 H 0 0 0 0 0 0 0.4887 -2.1604 -0.7837 H 0 0 0 0 0 0 0.9898 -0.7078 -1.5973 H 0 0 0 0 0 0 -0.3302 -0.6316 1.1716 H 0 0 0 0 0 0 -1.2671 -0.7221 -0.2697 H 0 0 0 0 0 0 -3.6477 1.2285 -4.3222 H 0 0 0 0 0 0 -2.9125 -0.1089 -3.5308 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 35 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 25 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 23 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 21 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 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 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 M CHG 2 25 1 27 -1 M END > ZINC04306250 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > -66.7274 > 5.24528e-05 > 1 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > ZINC04306250-608 $$$$ ZINC04306254 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6787 -0.7372 0.1926 C 0 0 0 0 0 0 -0.5376 0.1899 0.1608 C 0 0 2 0 0 0 -1.3853 -0.3307 0.6107 H 0 0 0 0 0 0 -0.8972 0.6272 -1.2715 C 0 0 0 0 0 0 -1.9967 1.5859 -1.2595 N 0 0 0 0 0 0 -1.7173 2.7223 -0.3880 C 0 0 0 0 0 0 -1.3254 2.2474 1.0252 C 0 0 1 0 0 0 -2.1714 1.7351 1.4876 H 0 0 0 0 0 0 -0.2264 1.3456 0.9340 O 0 0 0 0 0 0 -0.9042 3.4089 1.9275 C 0 0 0 0 0 0 -2.7883 1.7169 -2.3430 C 0 0 0 0 0 0 -3.8782 0.8609 -2.6118 C 0 0 0 0 0 0 -4.6023 1.1779 -3.7777 C 0 0 0 0 0 0 -4.2705 2.2015 -4.5746 N 0 0 0 0 0 0 -3.2194 2.9386 -4.2286 C 0 0 0 0 0 0 -2.4771 2.7493 -3.1463 N 0 0 0 0 0 0 -2.8796 4.0086 -5.0611 N 0 0 0 0 0 0 -1.8259 4.9777 -4.7253 C 0 0 0 0 0 0 -0.9303 5.3089 -5.9316 C 0 0 0 0 0 0 -1.7636 5.7816 -7.1269 C 0 0 0 0 0 0 -2.8241 4.7258 -7.4548 C 0 0 0 0 0 0 -3.6884 4.4039 -6.2234 C 0 0 0 0 0 0 -5.6751 0.4966 -4.2088 N 0 0 0 0 0 0 -4.2584 -0.2507 -1.7235 N 0 3 0 0 0 0 -5.4068 -0.2613 -1.2899 O 0 0 0 0 0 0 -3.4353 -1.1310 -1.4956 O 0 5 0 0 0 0 1.5578 -0.2479 -0.2272 H 0 0 0 0 0 0 0.9164 -1.0273 1.2160 H 0 0 0 0 0 0 0.4932 -1.6476 -0.3775 H 0 0 0 0 0 0 -0.0343 1.0970 -1.7459 H 0 0 0 0 0 0 -1.1469 -0.2409 -1.8820 H 0 0 0 0 0 0 -0.9119 3.3128 -0.8276 H 0 0 0 0 0 0 -2.5924 3.3719 -0.3373 H 0 0 0 0 0 0 -1.7132 4.1297 2.0458 H 0 0 0 0 0 0 -0.6308 3.0480 2.9191 H 0 0 0 0 0 0 -0.0417 3.9332 1.5155 H 0 0 0 0 0 0 -2.3040 5.8853 -4.3558 H 0 0 0 0 0 0 -1.1877 4.6248 -3.9152 H 0 0 0 0 0 0 -0.3555 4.4243 -6.2099 H 0 0 0 0 0 0 -0.2036 6.0738 -5.6557 H 0 0 0 0 0 0 -1.1227 5.9577 -7.9912 H 0 0 0 0 0 0 -2.2458 6.7310 -6.8909 H 0 0 0 0 0 0 -2.3394 3.8136 -7.8059 H 0 0 0 0 0 0 -3.4570 5.0722 -8.2725 H 0 0 0 0 0 0 -4.4054 3.6324 -6.5038 H 0 0 0 0 0 0 -4.2805 5.2761 -5.9450 H 0 0 0 0 0 0 -6.1820 -0.0978 -3.5668 H 0 0 0 0 0 0 -6.2101 0.9020 -4.9612 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 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 10 1 0 0 0 10 34 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 24 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 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 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 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04306254 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > -65.185 > 0.00010623 > 1 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > ZINC04306254-609 $$$$ ZINC04308235 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.1684 4.2712 0.7055 C 0 0 0 0 0 0 -7.3251 5.7138 1.2249 C 0 0 0 0 0 0 -6.2693 6.7412 0.7345 C 0 0 0 0 0 0 -4.8506 6.3582 1.1564 C 0 0 0 0 0 0 -4.4707 6.2670 2.3238 O 0 0 0 0 0 0 -4.1197 6.1587 0.0579 N 0 0 0 0 0 0 -4.8491 6.3271 -1.0530 C 0 0 0 0 0 0 -4.4556 6.1977 -2.2083 O 0 0 0 0 0 0 -6.0905 6.6764 -0.7052 N 0 0 0 0 0 0 -2.7313 5.6863 0.0651 C 0 0 0 0 0 0 -2.6653 4.1505 0.0356 C 0 0 0 0 0 0 -3.7100 3.4948 0.0199 O 0 0 0 0 0 0 -1.3140 3.5163 0.0280 C 0 0 0 0 0 0 -0.1209 4.2768 0.0558 C 0 0 0 0 0 0 1.1333 3.6375 0.0488 C 0 0 0 0 0 0 1.2210 2.2317 0.0157 C 0 0 0 0 0 0 0.0341 1.4598 -0.0150 C 0 0 0 0 0 0 -1.2190 2.1067 -0.0063 C 0 0 0 0 0 0 0.0739 -0.0617 -0.0338 C 0 0 0 0 0 0 1.4454 -0.6357 -0.4155 C 0 0 0 0 0 0 2.5723 0.0833 0.3325 C 0 0 0 0 0 0 2.5962 1.5796 -0.0095 C 0 0 0 0 0 0 -6.6478 8.1746 1.1965 C 0 0 0 0 0 0 -5.7906 9.3240 0.6303 C 0 0 0 0 0 0 -7.2154 4.2207 -0.3825 H 0 0 0 0 0 0 -6.2232 3.8278 1.0204 H 0 0 0 0 0 0 -7.9644 3.6355 1.0937 H 0 0 0 0 0 0 -7.3186 5.6932 2.3163 H 0 0 0 0 0 0 -8.3198 6.0632 0.9467 H 0 0 0 0 0 0 -6.8244 6.8392 -1.3745 H 0 0 0 0 0 0 -2.2172 6.0508 0.9554 H 0 0 0 0 0 0 -2.2011 6.0851 -0.8007 H 0 0 0 0 0 0 -0.1403 5.3556 0.0821 H 0 0 0 0 0 0 2.0341 4.2339 0.0665 H 0 0 0 0 0 0 -2.1213 1.5107 -0.0237 H 0 0 0 0 0 0 -0.2018 -0.4093 0.9625 H 0 0 0 0 0 0 -0.6881 -0.4392 -0.7169 H 0 0 0 0 0 0 1.4709 -1.7076 -0.2175 H 0 0 0 0 0 0 1.6003 -0.5148 -1.4885 H 0 0 0 0 0 0 2.4175 -0.0387 1.4054 H 0 0 0 0 0 0 3.5381 -0.3686 0.1052 H 0 0 0 0 0 0 3.2632 2.1044 0.6755 H 0 0 0 0 0 0 3.0063 1.7169 -1.0107 H 0 0 0 0 0 0 -7.6878 8.3716 0.9342 H 0 0 0 0 0 0 -6.6111 8.2153 2.2869 H 0 0 0 0 0 0 -4.7412 9.2234 0.9087 H 0 0 0 0 0 0 -5.8482 9.3755 -0.4573 H 0 0 0 0 0 0 -6.1355 10.2832 1.0172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 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 33 1 0 0 0 15 16 1 0 0 0 15 34 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 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 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 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 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC04308235 > -9.39167 > 7.47056e-05 > 1 > ZINC04308235-610 $$$$ ZINC04308274 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.5540 0.8154 0.4346 C 0 0 0 0 0 0 -0.9580 1.6914 1.6360 C 0 0 0 0 0 0 -0.7449 3.2217 1.4832 C 0 0 0 0 0 0 -1.5080 3.8024 0.2925 C 0 0 0 0 0 0 -2.7330 3.7761 0.1770 O 0 0 0 0 0 0 -0.6276 4.3299 -0.5660 N 0 0 0 0 0 0 0.6306 4.1790 -0.1217 C 0 0 0 0 0 0 1.6531 4.5594 -0.6828 O 0 0 0 0 0 0 0.6036 3.5310 1.0456 N 0 0 0 0 0 0 -0.9922 5.0141 -1.8152 C 0 0 0 0 0 0 -1.0019 4.1315 -3.0686 C 0 0 0 0 0 0 -0.6593 2.8255 -3.0638 C 0 0 0 0 0 0 -0.6769 1.9818 -4.2775 C 0 0 0 0 0 0 -0.3653 0.7937 -4.2451 O 0 0 0 0 0 0 -1.0614 2.5949 -5.4330 O 0 0 0 0 0 0 -1.4148 3.9241 -5.4983 C 0 0 0 0 0 0 -1.4056 4.7534 -4.3438 C 0 0 0 0 0 0 -1.7732 6.1190 -4.4546 C 0 0 0 0 0 0 -2.1425 6.6181 -5.7149 C 0 0 0 0 0 0 -2.1511 5.8040 -6.8380 C 0 0 0 0 0 0 -1.7898 4.4498 -6.7553 C 0 0 0 0 0 0 -2.5780 6.5577 -8.0675 C 0 0 0 0 0 0 -3.0405 7.9279 -7.5159 C 0 0 0 0 0 0 -2.5626 8.0236 -6.0468 C 0 0 0 0 0 0 -1.0921 3.9516 2.8093 C 0 0 0 0 0 0 -0.7526 5.4541 2.8734 C 0 0 0 0 0 0 -0.6840 -0.2407 0.6729 H 0 0 0 0 0 0 0.4903 0.9567 0.1551 H 0 0 0 0 0 0 -1.1733 1.0201 -0.4387 H 0 0 0 0 0 0 -2.0077 1.5007 1.8676 H 0 0 0 0 0 0 -0.4010 1.3422 2.5062 H 0 0 0 0 0 0 1.4338 3.3028 1.5674 H 0 0 0 0 0 0 -1.9825 5.4575 -1.6959 H 0 0 0 0 0 0 -0.3023 5.8442 -1.9787 H 0 0 0 0 0 0 -0.3482 2.3292 -2.1609 H 0 0 0 0 0 0 -1.7761 6.7805 -3.6020 H 0 0 0 0 0 0 -1.7969 3.8202 -7.6330 H 0 0 0 0 0 0 -1.7244 6.6675 -8.7374 H 0 0 0 0 0 0 -3.3747 6.0362 -8.5993 H 0 0 0 0 0 0 -4.1311 7.9461 -7.5210 H 0 0 0 0 0 0 -2.7061 8.7666 -8.1271 H 0 0 0 0 0 0 -3.3503 8.3735 -5.3785 H 0 0 0 0 0 0 -1.7032 8.6884 -5.9522 H 0 0 0 0 0 0 -2.1572 3.8256 3.0132 H 0 0 0 0 0 0 -0.5792 3.4567 3.6348 H 0 0 0 0 0 0 -1.0400 5.8690 3.8399 H 0 0 0 0 0 0 0.3155 5.6349 2.7499 H 0 0 0 0 0 0 -1.2823 6.0232 2.1089 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 9 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 17 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 15 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 36 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 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 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC04308274 > 22.725 > 9.43815e-05 > 1 > ZINC04308274-611 $$$$ ZINC04309192 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.6813 3.3109 -0.4170 C 0 0 0 0 0 0 1.3314 1.8632 -0.2858 C 0 0 0 0 0 0 2.1496 0.7725 -0.2781 C 0 0 0 0 0 0 1.3504 -0.3948 -0.1266 C 0 0 0 0 0 0 0.0409 0.0179 -0.0321 C 0 0 0 0 0 0 0.0253 1.4105 -0.1426 N 0 0 0 0 0 0 -1.1630 2.2600 -0.1206 C 0 0 0 0 0 0 -1.6216 2.5999 1.3099 C 0 0 2 0 0 0 -1.6946 1.6907 1.9100 H 0 0 0 0 0 0 -2.9420 3.3648 1.3764 C 0 0 0 0 0 0 -2.8615 4.1097 2.7024 C 0 0 0 0 0 0 -1.3916 3.9882 3.1134 C 0 0 0 0 0 0 -0.7338 3.5010 1.9539 O 0 0 0 0 0 0 -1.2170 -0.7862 0.1501 C 0 0 0 0 0 0 1.7871 -1.8163 -0.0775 C 0 0 0 0 0 0 1.0019 -2.7653 0.0010 O 0 0 0 0 0 0 3.3012 -2.0579 -0.1330 C 0 0 0 0 0 0 3.6058 -3.4911 -0.0897 N 0 0 0 0 0 0 3.7513 -4.1923 1.0358 C 0 0 0 0 0 0 3.7648 -3.7556 2.1860 O 0 0 0 0 0 0 3.9055 -5.6657 0.6762 C 0 0 0 0 0 0 3.8200 -5.5452 -0.7670 N 0 0 0 0 0 0 3.6272 -4.2854 -1.1675 C 0 0 0 0 0 0 3.5015 -3.9341 -2.3368 O 0 0 0 0 0 0 2.7411 -6.5069 1.2307 C 0 0 0 0 0 0 5.2769 -6.2179 1.1069 C 0 0 0 0 0 0 1.2929 3.8874 0.4222 H 0 0 0 0 0 0 2.7624 3.4479 -0.4360 H 0 0 0 0 0 0 1.2781 3.7294 -1.3388 H 0 0 0 0 0 0 3.2246 0.8119 -0.3757 H 0 0 0 0 0 0 -0.9674 3.1749 -0.6783 H 0 0 0 0 0 0 -1.9591 1.7563 -0.6678 H 0 0 0 0 0 0 -3.0001 4.0839 0.5582 H 0 0 0 0 0 0 -3.8092 2.7073 1.3090 H 0 0 0 0 0 0 -3.5098 3.6645 3.4579 H 0 0 0 0 0 0 -3.1561 5.1524 2.5792 H 0 0 0 0 0 0 -1.2753 3.2658 3.9228 H 0 0 0 0 0 0 -0.9652 4.9370 3.4402 H 0 0 0 0 0 0 -1.4686 -1.3152 -0.7692 H 0 0 0 0 0 0 -1.0870 -1.5314 0.9350 H 0 0 0 0 0 0 -2.0762 -0.1849 0.4381 H 0 0 0 0 0 0 3.6989 -1.6141 -1.0466 H 0 0 0 0 0 0 3.7736 -1.5417 0.7037 H 0 0 0 0 0 0 3.8526 -6.3227 -1.4062 H 0 0 0 0 0 0 2.7607 -7.5241 0.8396 H 0 0 0 0 0 0 2.7892 -6.5700 2.3189 H 0 0 0 0 0 0 1.7727 -6.0717 0.9762 H 0 0 0 0 0 0 6.0954 -5.5850 0.7605 H 0 0 0 0 0 0 5.3497 -6.2740 2.1942 H 0 0 0 0 0 0 5.4438 -7.2209 0.7138 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 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 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 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 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 14 39 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 17 43 1 0 0 0 18 23 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 25 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 25 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 26 50 1 0 0 0 M END > ZINC04309192 > 8_S_13_7_10_9 > 2.11492 > 5.66822e-05 > 1 > 8_S_13_7_10_9 > 8_S_13_7_10_9 > ZINC04309192-612 $$$$ ZINC04319340 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.4379 11.2471 2.0099 C 0 0 0 0 0 0 -3.4533 12.0609 2.5583 C 0 0 0 0 0 0 -4.7587 11.5479 2.6237 C 0 0 0 0 0 0 -5.0520 10.2715 2.1652 C 0 0 0 0 0 0 -4.0554 9.4466 1.6169 C 0 0 0 0 0 0 -2.7312 9.9398 1.5305 C 0 0 0 0 0 0 -1.7587 9.0625 0.9789 N 0 0 0 0 0 0 -0.4962 9.2960 0.5763 C 0 0 0 0 0 0 0.0631 10.3887 0.6231 O 0 0 0 0 0 0 0.2684 8.0941 0.0119 C 0 0 0 0 0 0 -0.5495 6.9254 0.0494 O 0 0 0 0 0 0 -0.0691 5.7734 -0.4341 C 0 0 0 0 0 0 1.0530 5.6217 -0.9133 O 0 0 0 0 0 0 -1.0775 4.6192 -0.3096 C 0 0 0 0 0 0 -0.4860 3.2644 -0.8004 C 0 0 0 0 0 0 -1.5168 2.1200 -0.9672 C 0 0 1 0 0 0 -1.0370 1.2962 -1.4968 H 0 0 0 0 0 0 -2.1043 1.5776 0.3605 C 0 0 0 0 0 0 -3.0719 2.5423 1.0904 C 0 0 0 0 0 0 -4.0443 3.2834 0.1394 C 0 0 0 0 0 0 -3.4074 3.7895 -1.1797 C 0 0 1 0 0 0 -4.2066 4.0968 -1.8550 H 0 0 0 0 0 0 -2.4229 4.9739 -1.0084 C 0 0 0 0 0 0 -2.6617 2.6327 -1.8270 C 0 0 0 0 0 0 -2.9522 2.1665 -2.9249 O 0 0 0 0 0 0 -6.5092 9.9422 2.3410 C 0 0 0 0 0 0 -7.1385 11.2833 2.7899 C 0 0 0 0 0 0 -5.9799 12.2384 3.1652 C 0 0 0 0 0 0 -1.4376 11.6505 1.9744 H 0 0 0 0 0 0 -3.2268 13.0534 2.9193 H 0 0 0 0 0 0 -4.3101 8.4573 1.2670 H 0 0 0 0 0 0 -2.0520 8.1100 0.8262 H 0 0 0 0 0 0 1.1757 7.9448 0.6001 H 0 0 0 0 0 0 0.5689 8.3203 -1.0129 H 0 0 0 0 0 0 -1.2565 4.5383 0.7583 H 0 0 0 0 0 0 0.3097 2.9467 -0.1255 H 0 0 0 0 0 0 -0.0024 3.4121 -1.7684 H 0 0 0 0 0 0 -2.6463 0.6576 0.1341 H 0 0 0 0 0 0 -1.2989 1.2814 1.0333 H 0 0 0 0 0 0 -3.6488 1.9812 1.8270 H 0 0 0 0 0 0 -2.5098 3.2583 1.6849 H 0 0 0 0 0 0 -4.5222 4.1089 0.6676 H 0 0 0 0 0 0 -4.8532 2.5986 -0.1216 H 0 0 0 0 0 0 -2.9217 5.7778 -0.4666 H 0 0 0 0 0 0 -2.2100 5.3785 -2.0002 H 0 0 0 0 0 0 -6.9493 9.5698 1.4153 H 0 0 0 0 0 0 -6.6155 9.1779 3.1115 H 0 0 0 0 0 0 -7.6697 11.7117 1.9390 H 0 0 0 0 0 0 -7.8673 11.1638 3.5920 H 0 0 0 0 0 0 -5.8849 12.3418 4.2467 H 0 0 0 0 0 0 -6.1037 13.2301 2.7287 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 28 1 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 31 1 0 0 0 6 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 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 14 35 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 24 1 0 0 0 16 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 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 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 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 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04319340 > 16_R_24_15_18_17 > 21_S_24_23_20_22 > 23.0759 > 0.000124986 > 1 > 16_R_24_15_18_17 > 21_S_24_23_20_22 > 16_R_24_15_18_17 > 21_S_24_23_20_22 > ZINC04319340-613 $$$$ ZINC04325414 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.6293 -3.2550 -0.3209 C 0 0 0 0 0 0 -4.5090 -4.1198 -0.0136 N 0 0 0 0 0 0 -3.2254 -3.6777 0.3025 C 0 0 0 0 0 0 -2.2342 -4.5620 0.5857 C 0 0 0 0 0 0 -2.4496 -6.0012 0.5756 C 0 0 0 0 0 0 -1.5583 -6.8101 0.8373 O 0 0 0 0 0 0 -3.7588 -6.3977 0.2388 N 0 0 0 0 0 0 -4.7985 -5.5042 -0.0707 C 0 0 0 0 0 0 -5.9204 -5.9158 -0.3798 O 0 0 0 0 0 0 -4.0798 -7.8094 0.1828 C 0 0 0 0 0 0 -2.9875 -2.3065 0.2975 N 0 0 0 0 0 0 -1.7143 -1.7489 0.4135 N 0 0 0 0 0 0 -1.3547 -0.7221 -0.3670 C 0 0 0 0 0 0 -2.1372 -0.2589 -1.1974 O 0 0 0 0 0 0 0.0615 -0.1228 -0.2051 C 0 0 0 0 0 0 -0.0589 1.3792 0.1697 C 0 0 0 0 0 0 1.3420 2.0189 0.2836 C 0 0 0 0 0 0 2.0725 1.9017 -1.0704 C 0 0 0 0 0 0 2.2172 0.4117 -1.4437 C 0 0 0 0 0 0 0.8167 -0.2285 -1.5578 C 0 0 0 0 0 0 3.0336 -0.3173 -0.3565 C 0 0 0 0 0 0 2.3035 -0.1948 0.9972 C 0 0 0 0 0 0 2.1564 1.2939 1.3751 C 0 0 0 0 0 0 0.9056 -0.8411 0.8904 C 0 0 0 0 0 0 -5.8479 -3.3779 -1.3831 H 0 0 0 0 0 0 -6.4737 -3.5636 0.2994 H 0 0 0 0 0 0 -5.3866 -2.2200 -0.0921 H 0 0 0 0 0 0 -1.2395 -4.2228 0.8265 H 0 0 0 0 0 0 -4.3312 -8.0385 -0.8540 H 0 0 0 0 0 0 -3.2400 -8.4208 0.5121 H 0 0 0 0 0 0 -4.9330 -7.9759 0.8428 H 0 0 0 0 0 0 -3.6275 -1.7214 -0.2308 H 0 0 0 0 0 0 -1.1139 -2.1162 1.1366 H 0 0 0 0 0 0 -0.6462 1.9136 -0.5795 H 0 0 0 0 0 0 -0.5982 1.4933 1.1112 H 0 0 0 0 0 0 1.2382 3.0721 0.5480 H 0 0 0 0 0 0 3.0536 2.3754 -1.0140 H 0 0 0 0 0 0 1.5196 2.4340 -1.8458 H 0 0 0 0 0 0 2.7324 0.3276 -2.4015 H 0 0 0 0 0 0 0.9080 -1.2726 -1.8610 H 0 0 0 0 0 0 0.2512 0.2657 -2.3503 H 0 0 0 0 0 0 3.1679 -1.3665 -0.6232 H 0 0 0 0 0 0 4.0347 0.1107 -0.2862 H 0 0 0 0 0 0 2.8827 -0.7068 1.7668 H 0 0 0 0 0 0 3.1391 1.7557 1.4816 H 0 0 0 0 0 0 1.6650 1.3940 2.3438 H 0 0 0 0 0 0 0.4085 -0.7819 1.8600 H 0 0 0 0 0 0 1.0173 -1.9012 0.6569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 28 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 29 1 0 0 0 10 30 1 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 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 23 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 21 1 0 0 0 19 39 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 22 24 1 0 0 0 22 44 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 M END > ZINC04325414 > 28.368 > 8.58576e-05 > 1 > ZINC04325414-614 $$$$ ZINC04341284 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0043 1.1381 -0.0221 C 0 0 0 0 0 0 -0.7010 1.5035 1.2195 N 0 0 0 0 0 0 -0.8653 2.8916 1.4850 C 0 0 0 0 0 0 -1.5299 3.2785 2.6540 C 0 0 0 0 0 0 -1.6603 4.6730 2.8594 C 0 0 0 0 0 0 -1.1756 5.5675 1.9853 N 0 0 0 0 0 0 -0.5643 5.0983 0.9122 C 0 0 0 0 0 0 -0.3889 3.8187 0.6251 N 0 0 0 0 0 0 -0.0162 6.1195 -0.0763 C 0 0 0 0 0 0 1.0900 6.9958 0.5448 C 0 0 0 0 0 0 1.6445 8.0123 -0.4691 C 0 0 0 0 0 0 0.5186 8.8679 -1.0730 C 0 0 0 0 0 0 -0.5659 7.9894 -1.7184 C 0 0 0 0 0 0 -1.1325 6.9727 -0.7113 C 0 0 0 0 0 0 -2.4536 5.4401 4.2492 S 0 0 0 0 0 0 -2.3360 7.2345 4.0080 C 0 0 0 0 0 0 -2.9966 7.9906 5.1630 C 0 0 0 0 0 0 -2.8888 9.3826 4.9466 O 0 0 0 0 0 0 -2.0369 2.2039 3.5706 C 0 0 0 0 0 0 -2.6293 2.4815 4.6133 O 0 0 0 0 0 0 -1.8122 0.9172 3.1969 N 0 0 0 0 0 0 -1.1640 0.5343 2.0569 C 0 0 0 0 0 0 -0.9998 -0.6605 1.7886 O 0 0 0 0 0 0 -2.3219 -0.1225 4.1180 C 0 0 0 0 0 0 0.1128 0.0670 -0.1955 H 0 0 0 0 0 0 1.0083 1.5634 -0.0164 H 0 0 0 0 0 0 -0.5248 1.5482 -0.8828 H 0 0 0 0 0 0 0.4477 5.5542 -0.8867 H 0 0 0 0 0 0 0.6897 7.5264 1.4102 H 0 0 0 0 0 0 1.8953 6.3625 0.9182 H 0 0 0 0 0 0 2.1720 7.4859 -1.2658 H 0 0 0 0 0 0 2.3811 8.6550 0.0149 H 0 0 0 0 0 0 0.9301 9.5549 -1.8137 H 0 0 0 0 0 0 0.0720 9.4883 -0.2942 H 0 0 0 0 0 0 -0.1471 7.4618 -2.5766 H 0 0 0 0 0 0 -1.3704 8.6160 -2.1055 H 0 0 0 0 0 0 -1.8577 6.3236 -1.2029 H 0 0 0 0 0 0 -1.6757 7.5018 0.0733 H 0 0 0 0 0 0 -1.2843 7.5106 3.9248 H 0 0 0 0 0 0 -2.8117 7.4947 3.0617 H 0 0 0 0 0 0 -4.0495 7.7164 5.2437 H 0 0 0 0 0 0 -2.5183 7.7324 6.1089 H 0 0 0 0 0 0 -3.3008 9.8362 5.6672 H 0 0 0 0 0 0 -2.1363 -1.1519 3.8095 H 0 0 0 0 0 0 -1.8691 -0.0097 5.1045 H 0 0 0 0 0 0 -3.4024 -0.0262 4.2374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 22 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 19 1 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 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 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 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 41 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 24 1 0 0 0 22 23 2 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC04341284 > -102.589 > 8.80298e-05 > 1 > ZINC04341284-615 $$$$ ZINC04370886 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.8096 -1.7460 1.0855 C 0 0 0 0 0 0 -3.4153 -0.2702 1.1968 C 0 0 1 0 0 0 -2.5311 -0.1900 1.8320 H 0 0 0 0 0 0 -3.1118 0.3619 -0.1739 C 0 0 0 0 0 0 -2.5367 1.7022 -0.0419 N 0 0 0 0 0 0 -1.1774 2.0426 -0.0420 C 0 0 0 0 0 0 -1.0920 3.3720 0.1737 C 0 0 0 0 0 0 -2.3487 3.9255 0.3455 N 0 0 0 0 0 0 -3.1688 2.8867 0.1914 C 0 0 0 0 0 0 -4.5569 3.0000 0.3386 N 0 0 0 0 0 0 -5.5478 2.3996 -0.5677 C 0 0 0 0 0 0 -6.8293 3.2086 -0.8535 C 0 0 0 0 0 0 -6.5856 4.6698 -1.2603 C 0 0 0 0 0 0 -6.4987 5.6014 -0.0442 C 0 0 0 0 0 0 -5.2723 5.3496 0.8422 C 0 0 0 0 0 0 -5.1384 3.8978 1.3405 C 0 0 0 0 0 0 0.1837 3.9802 0.2243 N 0 0 0 0 0 0 1.3211 3.2369 0.0544 C 0 0 0 0 0 0 2.4299 3.7788 0.0859 O 0 0 0 0 0 0 1.1994 1.8784 -0.1460 N 0 0 0 0 0 0 0.0143 1.2017 -0.1857 C 0 0 0 0 0 0 -0.0831 -0.0191 -0.3201 O 0 0 0 0 0 0 2.4538 1.1165 -0.3079 C 0 0 0 0 0 0 0.2768 5.4246 0.4559 C 0 0 0 0 0 0 -4.4829 0.4076 1.8276 O 0 0 0 0 0 0 -3.0095 -2.3328 0.6331 H 0 0 0 0 0 0 -4.0126 -2.1715 2.0689 H 0 0 0 0 0 0 -4.7051 -1.8751 0.4770 H 0 0 0 0 0 0 -3.9967 0.3866 -0.8023 H 0 0 0 0 0 0 -2.4277 -0.2726 -0.7319 H 0 0 0 0 0 0 -5.0534 2.2211 -1.5237 H 0 0 0 0 0 0 -5.8442 1.4238 -0.1822 H 0 0 0 0 0 0 -7.5170 3.1583 -0.0085 H 0 0 0 0 0 0 -7.3531 2.7073 -1.6683 H 0 0 0 0 0 0 -7.4171 5.0025 -1.8827 H 0 0 0 0 0 0 -5.6905 4.7544 -1.8784 H 0 0 0 0 0 0 -7.4062 5.5077 0.5535 H 0 0 0 0 0 0 -6.4745 6.6361 -0.3881 H 0 0 0 0 0 0 -5.3447 6.0062 1.7098 H 0 0 0 0 0 0 -4.3674 5.6599 0.3192 H 0 0 0 0 0 0 -6.0892 3.5185 1.7164 H 0 0 0 0 0 0 -4.4696 3.8959 2.2030 H 0 0 0 0 0 0 3.0512 1.5317 -1.1215 H 0 0 0 0 0 0 3.0498 1.1757 0.6042 H 0 0 0 0 0 0 2.3193 0.0575 -0.5326 H 0 0 0 0 0 0 0.8455 5.6286 1.3641 H 0 0 0 0 0 0 0.7847 5.9124 -0.3771 H 0 0 0 0 0 0 -0.6989 5.8980 0.5666 H 0 0 0 0 0 0 -4.4639 1.3279 1.5797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 21 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 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 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 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 24 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC04370886 > 2_S_25_4_1_3 > -4.44609 > 5.88927e-05 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC04370886-616 $$$$ ZINC04385906 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.8617 -2.7485 -2.3401 C 0 0 0 0 0 0 -1.0894 -2.1511 -1.1436 C 0 0 2 0 0 0 -1.6620 -2.6746 0.2085 C 0 0 0 0 0 0 -1.2181 -1.8422 1.3640 C 0 0 0 0 0 0 -0.5437 -0.6623 1.3044 C 0 0 0 0 0 0 -0.3128 -0.3554 2.6758 C 0 0 0 0 0 0 -0.8414 -1.2288 3.5123 N 0 0 0 0 0 0 -1.4038 -2.1436 2.6955 N 0 0 0 0 0 0 -1.8866 -2.9545 3.0580 H 0 0 0 0 0 0 0.3634 0.6808 3.2224 O 0 0 0 0 0 0 -0.1458 0.0078 0.0058 C 0 0 1 0 0 0 0.8916 -0.2731 -0.1780 H 0 0 0 0 0 0 -0.9572 -0.5831 -1.2043 C 0 0 2 0 0 0 -0.3987 -0.3344 -2.1069 H 0 0 0 0 0 0 -2.3192 0.1255 -1.3925 C 0 0 0 0 0 0 -3.3527 -0.2649 -0.8439 O 0 0 0 0 0 0 -2.2393 1.1914 -2.2048 O 0 0 0 0 0 0 -3.3847 2.0002 -2.3987 C 0 0 0 0 0 0 -0.1291 1.5399 0.0640 C 0 0 0 0 0 0 0.8490 2.2541 -0.6566 C 0 0 0 0 0 0 0.8608 3.6624 -0.6463 C 0 0 0 0 0 0 -0.1060 4.3950 0.0830 C 0 0 0 0 0 0 -1.0838 3.6705 0.8049 C 0 0 0 0 0 0 -1.0967 2.2628 0.7952 C 0 0 0 0 0 0 -0.0970 5.7549 0.0869 N 0 0 0 0 0 0 -1.2172 6.5532 0.5788 C 0 0 0 0 0 0 1.0464 6.5391 -0.3737 C 0 0 0 0 0 0 0.2219 -2.6783 -1.3019 O 0 0 0 0 0 0 -1.4486 -2.4051 -3.2897 H 0 0 0 0 0 0 -1.8254 -3.8384 -2.3406 H 0 0 0 0 0 0 -2.9164 -2.4717 -2.3254 H 0 0 0 0 0 0 -2.7518 -2.6419 0.1752 H 0 0 0 0 0 0 -1.4011 -3.7209 0.3690 H 0 0 0 0 0 0 0.3254 0.5995 4.1610 H 0 0 0 0 0 0 -3.7211 2.4251 -1.4519 H 0 0 0 0 0 0 -3.1490 2.8214 -3.0752 H 0 0 0 0 0 0 -4.2018 1.4221 -2.8321 H 0 0 0 0 0 0 1.5950 1.7238 -1.2298 H 0 0 0 0 0 0 1.6220 4.1665 -1.2205 H 0 0 0 0 0 0 -1.8356 4.1783 1.3880 H 0 0 0 0 0 0 -1.8578 1.7382 1.3542 H 0 0 0 0 0 0 -1.2394 6.5457 1.6693 H 0 0 0 0 0 0 -1.1572 7.5914 0.2503 H 0 0 0 0 0 0 -2.1651 6.1573 0.2120 H 0 0 0 0 0 0 1.9797 6.1200 0.0051 H 0 0 0 0 0 0 1.0891 6.5466 -1.4635 H 0 0 0 0 0 0 1.0004 7.5735 -0.0314 H 0 0 0 0 0 0 0.1981 -3.6201 -1.2250 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 13 1 0 0 0 2 3 1 0 0 0 2 28 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 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 34 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 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 27 1 0 0 0 26 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 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04385906 > 2_S_28_13_3_1 > 11_S_5_19_13_12 > 13_S_15_2_11_14 > 10.3483 > 0.00016392 > 1 > 2_S_28_13_3_1 > 11_S_5_19_13_12 > 13_S_15_2_11_14 > 2_S_28_13_3_1 > 11_S_5_19_13_12 > 13_S_15_2_11_14 > ZINC04385906-617 $$$$ ZINC04386499 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.4432 5.6269 6.6659 C 0 0 0 0 0 0 -0.1489 4.2813 6.3003 C 0 0 0 0 0 0 -0.5530 3.3863 7.3102 C 0 0 0 0 0 0 -1.1087 2.1369 6.9721 C 0 0 0 0 0 0 -1.2727 1.7636 5.6149 C 0 0 0 0 0 0 -0.8680 2.6715 4.6092 C 0 0 0 0 0 0 -0.3088 3.9208 4.9482 C 0 0 0 0 0 0 -1.0263 2.3323 3.2507 N 0 0 0 0 0 0 -0.0055 2.0687 2.3054 C 0 0 0 0 0 0 -0.6339 1.7752 1.1074 C 0 0 0 0 0 0 -1.9729 1.8386 1.3025 N 0 0 0 0 0 0 -2.2062 2.1804 2.6041 C 0 0 0 0 0 0 -3.4722 2.2984 2.9343 N 0 0 0 0 0 0 -4.0963 1.9804 1.7256 C 0 0 0 0 0 0 -3.2242 1.7042 0.7315 C 0 0 0 0 0 0 -3.6147 1.3491 -0.6180 C 0 0 0 0 0 0 -2.8096 1.0988 -1.5094 O 0 0 0 0 0 0 -4.9500 1.3240 -0.7868 N 0 0 0 0 0 0 -5.2851 1.0842 -1.7044 H 0 0 0 0 0 0 -5.9017 1.5872 0.1485 C 0 0 0 0 0 0 -7.0913 1.5235 -0.1615 O 0 0 0 0 0 0 -5.4833 1.9167 1.4130 N 0 0 0 0 0 0 -6.4697 2.2083 2.4542 C 0 0 0 0 0 0 0.0608 1.4418 -0.1805 C 0 0 0 0 0 0 1.4525 2.1171 2.6434 C 0 0 0 0 0 0 -1.7872 0.5473 5.2152 O 0 0 0 0 0 0 -2.4817 -0.2310 6.1770 C 0 0 0 0 0 0 -0.3469 6.3727 6.7568 H 0 0 0 0 0 0 0.9762 5.5737 7.6157 H 0 0 0 0 0 0 1.1472 5.9637 5.9044 H 0 0 0 0 0 0 -0.4387 3.6529 8.3513 H 0 0 0 0 0 0 -1.3966 1.4762 7.7747 H 0 0 0 0 0 0 -0.0111 4.6028 4.1653 H 0 0 0 0 0 0 -7.0691 3.0756 2.1753 H 0 0 0 0 0 0 -7.1421 1.3604 2.5900 H 0 0 0 0 0 0 -6.0099 2.4206 3.4193 H 0 0 0 0 0 0 -0.1163 0.4037 -0.4631 H 0 0 0 0 0 0 1.1384 1.5906 -0.1233 H 0 0 0 0 0 0 -0.3071 2.0655 -0.9958 H 0 0 0 0 0 0 1.8659 3.1032 2.4318 H 0 0 0 0 0 0 1.6265 1.8974 3.6971 H 0 0 0 0 0 0 2.0147 1.3835 2.0660 H 0 0 0 0 0 0 -1.8028 -0.6283 6.9323 H 0 0 0 0 0 0 -3.2701 0.3448 6.6641 H 0 0 0 0 0 0 -2.9529 -1.0785 5.6793 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 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 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 10 24 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04386499 > -10.2459 > 6.32559e-05 > 1 > ZINC04386499-618 $$$$ ZINC04401122 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.2871 -2.2501 1.2112 C 0 0 0 0 0 0 -1.3511 -0.8562 0.6204 C 0 0 0 0 0 0 -2.5414 -0.4579 0.3651 N 0 0 0 0 0 0 -2.5844 0.7527 -0.3888 O 0 0 0 0 0 0 -0.0610 -0.1032 0.3773 C 0 0 0 0 0 0 0.0385 1.2359 0.2981 C 0 0 0 0 0 0 1.4507 1.7186 0.0886 C 0 0 0 0 0 0 2.1583 0.4202 -0.3510 C 0 0 1 0 0 0 3.1949 0.4325 -0.0100 H 0 0 0 0 0 0 1.3629 -0.6924 0.4084 C 0 0 2 0 0 0 1.6279 -2.0891 -0.2144 C 0 0 0 0 0 0 1.5852 -2.1541 -1.7403 C 0 0 0 0 0 0 2.5955 -1.1598 -2.3632 C 0 0 2 0 0 0 3.5633 -1.3856 -1.9121 H 0 0 0 0 0 0 2.2012 0.2763 -1.9159 C 0 0 1 0 0 0 2.9958 0.9571 -2.2153 H 0 0 0 0 0 0 0.9393 0.7454 -2.6971 C 0 0 0 0 0 0 1.1148 0.6394 -4.2184 C 0 0 0 0 0 0 1.5066 -0.7842 -4.6492 C 0 0 2 0 0 0 0.6839 -1.4321 -4.3419 H 0 0 0 0 0 0 2.7886 -1.2784 -3.9204 C 0 0 2 0 0 0 3.0275 -2.7484 -4.3666 C 0 0 0 0 0 0 3.1352 -2.9352 -5.8939 C 0 0 0 0 0 0 1.9514 -2.3388 -6.6390 C 0 0 0 0 0 0 1.3794 -3.0171 -7.5526 N 0 0 0 0 0 0 0.3201 -2.2732 -8.1568 O 0 0 0 0 0 0 1.5879 -0.9175 -6.1880 C 0 0 0 0 0 0 4.0445 -0.4530 -4.3230 C 0 0 0 0 0 0 1.8721 -0.7388 1.8748 C 0 0 0 0 0 0 -0.4660 -2.3611 1.9109 H 0 0 0 0 0 0 -2.2011 -2.4708 1.7640 H 0 0 0 0 0 0 -1.2012 -2.9902 0.4166 H 0 0 0 0 0 0 -3.5124 0.8572 -0.5448 H 0 0 0 0 0 0 -0.7736 1.9416 0.3749 H 0 0 0 0 0 0 1.5266 2.5298 -0.6340 H 0 0 0 0 0 0 1.8421 2.0924 1.0350 H 0 0 0 0 0 0 2.6330 -2.3988 0.0762 H 0 0 0 0 0 0 0.9922 -2.8621 0.2039 H 0 0 0 0 0 0 0.5699 -1.9839 -2.0955 H 0 0 0 0 0 0 1.8312 -3.1805 -2.0019 H 0 0 0 0 0 0 0.0630 0.1718 -2.3976 H 0 0 0 0 0 0 0.6963 1.7829 -2.4768 H 0 0 0 0 0 0 1.8575 1.3611 -4.5579 H 0 0 0 0 0 0 0.1800 0.9252 -4.7024 H 0 0 0 0 0 0 3.9159 -3.1534 -3.8809 H 0 0 0 0 0 0 2.1972 -3.3806 -4.0568 H 0 0 0 0 0 0 4.0531 -2.4992 -6.2850 H 0 0 0 0 0 0 3.1991 -4.0010 -6.1179 H 0 0 0 0 0 0 -0.0190 -2.8886 -8.7916 H 0 0 0 0 0 0 2.3238 -0.2278 -6.5990 H 0 0 0 0 0 0 0.6310 -0.6041 -6.6022 H 0 0 0 0 0 0 4.9329 -0.8172 -3.8064 H 0 0 0 0 0 0 4.2624 -0.4962 -5.3878 H 0 0 0 0 0 0 3.9565 0.6057 -4.0912 H 0 0 0 0 0 0 1.4287 -1.5477 2.4504 H 0 0 0 0 0 0 2.9510 -0.8925 1.9133 H 0 0 0 0 0 0 1.6647 0.1845 2.4160 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 5 1 0 0 0 3 4 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 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 7 36 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 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 21 1 0 0 0 13 15 1 0 0 0 15 16 1 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 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 28 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 47 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 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 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC04401122 > 8_R_10_15_7_9 > 10_S_5_8_11_29 > 13_R_21_15_12_14 > 15_R_8_13_17_16 > 19_S_21_27_18_20 > 21_S_13_19_22_28 > 79.8941 > 0.00013152 > 1 > 8_R_10_15_7_9 > 10_S_5_8_11_29 > 13_R_21_15_12_14 > 15_R_8_13_17_16 > 19_S_21_27_18_20 > 21_S_13_19_22_28 > 8_R_10_15_7_9 > 10_S_5_8_11_29 > 13_R_21_15_12_14 > 15_R_8_13_17_16 > 19_S_21_27_18_20 > 21_S_13_19_22_28 > ZINC04401122-619 $$$$ ZINC04429072 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.9469 -1.9279 1.3017 C 0 0 0 0 0 0 4.8379 -2.9438 1.6757 C 0 0 2 0 0 0 5.0799 -3.2939 3.1769 C 0 0 0 0 0 0 4.4659 -4.6249 3.6206 C 0 0 0 0 0 0 4.9930 -5.7436 2.7319 C 0 0 0 0 0 0 5.2934 -6.8271 3.2259 O 0 0 0 0 0 0 5.0789 -5.4672 1.2953 C 0 0 0 0 0 0 4.9678 -4.2125 0.8081 C 0 0 0 0 0 0 4.8057 -3.9815 -0.6829 C 0 0 0 0 0 0 3.4151 -3.3914 -0.9536 C 0 0 0 0 0 0 3.1518 -2.1159 -0.1254 C 0 0 2 0 0 0 3.8353 -1.3581 -0.5001 H 0 0 0 0 0 0 3.4091 -2.3573 1.4008 C 0 0 2 0 0 0 2.7022 -3.1305 1.7080 H 0 0 0 0 0 0 3.0375 -1.1014 2.2417 C 0 0 0 0 0 0 1.6182 -0.5631 1.9442 C 0 0 0 0 0 0 1.4031 -0.2914 0.4344 C 0 0 1 0 0 0 1.7085 -1.6048 -0.3154 C 0 0 1 0 0 0 1.0673 -2.3847 0.1019 H 0 0 0 0 0 0 1.1873 -1.3629 -1.7330 C 0 0 0 0 0 0 -0.0311 -0.4364 -1.5433 C 0 0 0 0 0 0 -0.0691 -0.0241 -0.0411 C 0 0 2 0 0 0 -0.6048 1.4103 0.2074 C 0 0 0 0 0 0 -0.9018 2.1572 -0.7252 O 0 0 0 0 0 0 -0.8078 1.8456 1.6602 C 0 0 0 0 0 0 -1.6101 2.9096 1.7501 F 0 0 0 0 0 0 -0.9488 -0.9338 0.6048 O 0 0 0 0 0 0 2.3355 0.8789 -0.0099 C 0 0 0 0 0 0 5.9502 -1.0725 1.9771 H 0 0 0 0 0 0 6.9347 -2.3859 1.3664 H 0 0 0 0 0 0 5.8560 -1.5317 0.2928 H 0 0 0 0 0 0 6.1543 -3.3770 3.3537 H 0 0 0 0 0 0 4.7666 -2.4957 3.8453 H 0 0 0 0 0 0 3.3790 -4.5951 3.5489 H 0 0 0 0 0 0 4.7200 -4.8394 4.6587 H 0 0 0 0 0 0 5.1349 -6.3191 0.6350 H 0 0 0 0 0 0 5.5881 -3.3183 -1.0504 H 0 0 0 0 0 0 4.9221 -4.9175 -1.2309 H 0 0 0 0 0 0 3.3157 -3.1782 -2.0183 H 0 0 0 0 0 0 2.6573 -4.1408 -0.7197 H 0 0 0 0 0 0 3.7720 -0.3123 2.0909 H 0 0 0 0 0 0 3.0689 -1.3324 3.3045 H 0 0 0 0 0 0 1.4428 0.3360 2.5323 H 0 0 0 0 0 0 0.8967 -1.2992 2.3013 H 0 0 0 0 0 0 0.9162 -2.2953 -2.2291 H 0 0 0 0 0 0 1.9466 -0.8738 -2.3443 H 0 0 0 0 0 0 -0.9519 -0.9306 -1.8549 H 0 0 0 0 0 0 0.0874 0.4245 -2.2033 H 0 0 0 0 0 0 -1.2470 1.0374 2.2441 H 0 0 0 0 0 0 0.1476 2.1213 2.1015 H 0 0 0 0 0 0 -1.7883 -0.8776 0.1714 H 0 0 0 0 0 0 2.1404 1.7854 0.5629 H 0 0 0 0 0 0 3.3932 0.6663 0.1264 H 0 0 0 0 0 0 2.2061 1.1367 -1.0610 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 8 1 0 0 0 2 13 1 0 0 0 2 3 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 6 2 0 0 0 5 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 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 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 16 44 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 28 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 21 48 1 0 0 0 22 23 1 0 0 0 22 27 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 25 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 > ZINC04429072 > 2_R_8_13_3_1 > 11_R_18_13_10_12 > 13_S_2_11_15_14 > 17_S_22_18_16_28 > 18_S_17_11_20_19 > 22_R_27_23_17_21 > 57.3569 > 0.000104545 > 1 > 2_R_8_13_3_1 > 11_R_18_13_10_12 > 13_S_2_11_15_14 > 17_S_22_18_16_28 > 18_S_17_11_20_19 > 22_R_27_23_17_21 > 2_R_8_13_3_1 > 11_R_18_13_10_12 > 13_S_2_11_15_14 > 17_S_22_18_16_28 > 18_S_17_11_20_19 > 22_R_27_23_17_21 > ZINC04429072-620 $$$$ ZINC04429074 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.1199 4.4178 1.5838 C 0 0 0 0 0 0 3.9341 3.4678 1.5101 C 0 0 0 0 0 0 3.0973 3.4201 2.4086 O 0 0 0 0 0 0 3.8614 2.4388 0.0233 S 0 0 0 0 0 0 2.3338 1.4816 0.3578 C 0 0 1 0 0 0 2.2835 1.3064 1.4338 H 0 0 0 0 0 0 1.1005 2.3209 -0.0286 C 0 0 0 0 0 0 -0.1972 1.5617 0.2207 C 0 0 0 0 0 0 -1.2269 2.1903 0.4495 O 0 0 0 0 0 0 -0.1709 0.0969 0.1510 C 0 0 0 0 0 0 0.9632 -0.5883 -0.1024 C 0 0 0 0 0 0 2.3431 0.0628 -0.3105 C 0 0 2 0 0 0 3.4742 -0.8216 0.3627 C 0 0 2 0 0 0 4.1607 -0.1352 0.8578 H 0 0 0 0 0 0 4.4008 -1.6146 -0.5951 C 0 0 0 0 0 0 5.5612 -2.2973 0.1578 C 0 0 0 0 0 0 5.0710 -3.2632 1.2536 C 0 0 2 0 0 0 4.1162 -2.4853 2.1996 C 0 0 1 0 0 0 4.7186 -1.6835 2.6334 H 0 0 0 0 0 0 2.9474 -1.7414 1.5031 C 0 0 2 0 0 0 2.5465 -1.0580 2.2544 H 0 0 0 0 0 0 1.7458 -2.6355 1.1011 C 0 0 0 0 0 0 0.9666 -2.1025 -0.1073 C 0 0 0 0 0 0 3.7141 -3.3745 3.3765 C 0 0 0 0 0 0 4.9656 -3.8588 4.1258 C 0 0 0 0 0 0 6.1985 -4.1772 3.2584 C 0 0 0 0 0 0 7.1425 -4.7878 3.7505 O 0 0 0 0 0 0 6.2260 -3.6819 1.9835 O 0 0 0 0 0 0 4.5177 -4.5540 0.6006 C 0 0 0 0 0 0 2.5342 0.2085 -1.8445 C 0 0 0 0 0 0 5.1018 5.1093 0.7419 H 0 0 0 0 0 0 5.0905 4.9965 2.5072 H 0 0 0 0 0 0 6.0543 3.8577 1.5565 H 0 0 0 0 0 0 1.1388 2.6114 -1.0774 H 0 0 0 0 0 0 1.0755 3.2426 0.5529 H 0 0 0 0 0 0 -1.1040 -0.4186 0.3225 H 0 0 0 0 0 0 3.8299 -2.3497 -1.1605 H 0 0 0 0 0 0 4.8489 -0.9460 -1.3293 H 0 0 0 0 0 0 6.1902 -1.5277 0.6082 H 0 0 0 0 0 0 6.2032 -2.8247 -0.5490 H 0 0 0 0 0 0 2.0269 -3.6666 0.9124 H 0 0 0 0 0 0 1.0703 -2.6914 1.9560 H 0 0 0 0 0 0 -0.0493 -2.5000 -0.1051 H 0 0 0 0 0 0 1.4251 -2.4475 -1.0342 H 0 0 0 0 0 0 3.0794 -2.8161 4.0649 H 0 0 0 0 0 0 3.1222 -4.2273 3.0469 H 0 0 0 0 0 0 5.2794 -3.0848 4.8262 H 0 0 0 0 0 0 4.7254 -4.7338 4.7299 H 0 0 0 0 0 0 3.7419 -4.3594 -0.1357 H 0 0 0 0 0 0 5.3119 -5.0760 0.0656 H 0 0 0 0 0 0 4.1221 -5.2593 1.3298 H 0 0 0 0 0 0 1.7468 0.8132 -2.2938 H 0 0 0 0 0 0 3.4807 0.6786 -2.1091 H 0 0 0 0 0 0 2.5001 -0.7554 -2.3518 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 5 6 1 0 0 0 5 12 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 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 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 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 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 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 27 2 0 0 0 26 28 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 > ZINC04429074 > 5_S_4_12_7_6 > 12_S_5_11_13_30 > 13_R_12_20_15_14 > 17_R_28_18_16_29 > 18_R_17_20_24_19 > 20_R_18_13_22_21 > 26.954 > 0.000110136 > 1 > 5_S_4_12_7_6 > 12_S_5_11_13_30 > 13_R_12_20_15_14 > 17_R_28_18_16_29 > 18_R_17_20_24_19 > 20_R_18_13_22_21 > 5_S_4_12_7_6 > 12_S_5_11_13_30 > 13_R_12_20_15_14 > 17_R_28_18_16_29 > 18_R_17_20_24_19 > 20_R_18_13_22_21 > ZINC04429074-621 $$$$ ZINC04435832 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.1307 3.7992 -0.2071 C 0 0 0 0 0 0 1.2315 2.2709 -0.0960 C 0 0 1 0 0 0 1.7285 2.0452 0.8499 H 0 0 0 0 0 0 -0.1608 1.6128 -0.0624 C 0 0 0 0 0 0 -0.0646 0.0954 -0.1084 C 0 0 0 0 0 0 1.0164 -0.5821 -0.5738 C 0 0 0 0 0 0 1.0688 -2.1168 -0.5729 C 0 0 2 0 0 0 1.2769 -2.4450 -1.5922 H 0 0 0 0 0 0 -0.2405 -2.6476 -0.2095 N 0 0 0 0 0 0 -1.2912 -1.9663 0.2450 C 0 0 0 0 0 0 -2.3422 -2.7157 0.5208 N 0 0 0 0 0 0 -1.8341 -3.9434 0.1820 C 0 0 0 0 0 0 -0.5794 -3.9557 -0.2748 N 0 0 0 0 0 0 -1.1838 -0.5867 0.3603 N 0 0 0 0 0 0 2.1305 -2.6713 0.3757 C 0 0 0 0 0 0 2.0825 -2.3666 1.7524 C 0 0 0 0 0 0 3.0649 -2.8700 2.6376 C 0 0 0 0 0 0 4.1021 -3.6778 2.1204 C 0 0 0 0 0 0 4.1644 -3.9956 0.7437 C 0 0 0 0 0 0 3.1683 -3.4839 -0.1228 C 0 0 0 0 0 0 5.2083 -4.7948 0.3235 O 0 0 0 0 0 0 5.2967 -5.1194 -1.0553 C 0 0 0 0 0 0 5.0513 -4.1711 2.9780 O 0 0 0 0 0 0 6.2368 -3.3953 2.9998 C 0 0 0 0 0 0 3.0816 -2.6079 3.9924 O 0 0 0 0 0 0 1.9965 -1.8856 4.5533 C 0 0 0 0 0 0 2.1664 0.1492 -1.1609 C 0 0 0 0 0 0 3.1494 -0.4112 -1.6429 O 0 0 0 0 0 0 2.0940 1.6781 -1.2268 C 0 0 0 0 0 0 0.5553 4.2177 0.6194 H 0 0 0 0 0 0 2.1185 4.2612 -0.1840 H 0 0 0 0 0 0 0.6456 4.1016 -1.1360 H 0 0 0 0 0 0 -0.7438 1.9398 -0.9253 H 0 0 0 0 0 0 -0.7077 1.9301 0.8271 H 0 0 0 0 0 0 -2.4098 -4.8539 0.2677 H 0 0 0 0 0 0 -2.0009 -0.0941 0.6899 H 0 0 0 0 0 0 1.2788 -1.7423 2.1100 H 0 0 0 0 0 0 3.1848 -3.6992 -1.1797 H 0 0 0 0 0 0 6.1711 -5.7487 -1.2203 H 0 0 0 0 0 0 4.4214 -5.6775 -1.3902 H 0 0 0 0 0 0 5.4140 -4.2250 -1.6687 H 0 0 0 0 0 0 6.9371 -3.8201 3.7186 H 0 0 0 0 0 0 6.7247 -3.3810 2.0245 H 0 0 0 0 0 0 6.0279 -2.3678 3.3010 H 0 0 0 0 0 0 2.1347 -1.8111 5.6318 H 0 0 0 0 0 0 1.9467 -0.8707 4.1567 H 0 0 0 0 0 0 1.0463 -2.3916 4.3770 H 0 0 0 0 0 0 3.1074 2.0775 -1.1795 H 0 0 0 0 0 0 1.6880 1.9555 -2.1995 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 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 14 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 7 9 1 0 0 0 7 15 1 0 0 0 9 13 1 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 2 0 0 0 12 35 1 0 0 0 14 36 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 25 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 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 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 > ZINC04435832 > 2_S_29_4_1_3 > 7_R_9_6_15_8 > 35.4175 > 8.5577e-05 > 1 > 2_S_29_4_1_3 > 7_R_9_6_15_8 > 2_S_29_4_1_3 > 7_R_9_6_15_8 > ZINC04435832-622 $$$$ ZINC04452527 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 0.7177 3.2636 10.9665 C 0 0 0 0 0 0 0.8580 2.5212 9.6727 C 0 0 0 0 0 0 1.5367 1.2994 9.4192 C 0 0 0 0 0 0 1.3479 1.0767 8.0830 C 0 0 0 0 0 0 0.5938 2.1363 7.5913 N 0 0 0 0 0 0 0.2991 3.0126 8.5840 N 0 0 0 0 0 0 0.1389 2.3786 6.2652 C 0 0 0 0 0 0 -1.1101 2.8868 6.0854 N 0 0 0 0 0 0 -1.5391 3.1108 4.8367 N 0 0 0 0 0 0 -0.6977 2.8178 3.8229 C 0 0 0 0 0 0 0.5459 2.3088 3.9818 N 0 0 0 0 0 0 0.9719 2.0879 5.2313 N 0 0 0 0 0 0 -1.1773 3.0589 2.5942 N 0 0 0 0 0 0 -0.5879 2.8882 1.2688 C 0 0 0 0 0 0 -0.2435 1.4012 0.9845 C 0 0 0 0 0 0 0.3296 1.2499 -0.4413 C 0 0 0 0 0 0 -0.7193 1.7122 -1.4733 C 0 0 0 0 0 0 -1.0634 3.1932 -1.2138 C 0 0 0 0 0 0 -1.6279 3.3491 0.2146 C 0 0 0 0 0 0 0.2072 4.0549 -1.3628 C 0 0 0 0 0 0 1.2553 3.5905 -0.3310 C 0 0 0 0 0 0 1.6059 2.1077 -0.5800 C 0 0 0 0 0 0 0.6878 3.7559 1.0955 C 0 0 0 0 0 0 1.8207 -0.0700 7.2476 C 0 0 0 0 0 0 1.1533 4.2602 10.8932 H 0 0 0 0 0 0 -0.3316 3.3782 11.2384 H 0 0 0 0 0 0 1.2181 2.7395 11.7803 H 0 0 0 0 0 0 2.0776 0.6778 10.1171 H 0 0 0 0 0 0 -2.1087 3.4420 2.6117 H 0 0 0 0 0 0 -1.1305 0.7763 1.0963 H 0 0 0 0 0 0 0.4868 1.0219 1.6989 H 0 0 0 0 0 0 0.5764 0.2029 -0.6209 H 0 0 0 0 0 0 -0.3367 1.5835 -2.4868 H 0 0 0 0 0 0 -1.6168 1.0960 -1.4035 H 0 0 0 0 0 0 -1.8106 3.5229 -1.9365 H 0 0 0 0 0 0 -1.9054 4.3910 0.3828 H 0 0 0 0 0 0 -2.5472 2.7686 0.3065 H 0 0 0 0 0 0 -0.0295 5.1094 -1.2140 H 0 0 0 0 0 0 0.6071 3.9699 -2.3742 H 0 0 0 0 0 0 2.1560 4.1970 -0.4324 H 0 0 0 0 0 0 2.3646 1.7743 0.1296 H 0 0 0 0 0 0 2.0395 1.9831 -1.5733 H 0 0 0 0 0 0 1.4568 3.4751 1.8148 H 0 0 0 0 0 0 0.4635 4.8063 1.2863 H 0 0 0 0 0 0 2.6286 0.2400 6.5844 H 0 0 0 0 0 0 2.1957 -0.8793 7.8739 H 0 0 0 0 0 0 1.0120 -0.4710 6.6362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 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 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 40 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 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC04452527 > 51.8368 > 5.97039e-05 > 1 > ZINC04452527-623 $$$$ ZINC04466700 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8763 0.5909 -2.1768 C 0 0 0 0 0 0 -0.0994 1.4447 -1.3693 C 0 0 0 0 0 0 -1.2826 1.9552 -2.2053 C 0 0 2 0 0 0 -1.3165 3.4873 -2.2424 C 0 0 0 0 0 0 -0.5541 4.1035 -2.9870 O 0 0 0 0 0 0 -2.1756 4.1439 -1.4609 N 0 0 0 0 0 0 -3.1366 3.5913 -0.7051 C 0 0 0 0 0 0 -3.7882 4.3432 0.0165 O 0 0 0 0 0 0 -3.3786 2.2462 -0.8185 N 0 0 0 0 0 0 -2.6173 1.4470 -1.6269 C 0 0 0 0 0 0 -2.9378 0.2906 -1.9267 O 0 0 0 0 0 0 -4.5171 1.6259 -0.0738 C 0 0 0 0 0 0 -5.9060 2.1435 -0.5223 C 0 0 0 0 0 0 -7.0317 1.3795 0.1943 C 0 0 0 0 0 0 -6.8707 1.4510 1.7225 C 0 0 0 0 0 0 -5.4931 0.9309 2.1672 C 0 0 0 0 0 0 -4.3573 1.6936 1.4655 C 0 0 0 0 0 0 0.0094 1.7456 -0.1271 N 0 0 0 0 0 0 1.1276 1.3212 0.6988 C 0 0 0 0 0 0 2.3293 2.2772 0.5581 C 0 0 1 0 0 0 2.0072 3.3095 0.7116 H 0 0 0 0 0 0 3.4915 1.9586 1.4957 C 0 0 0 0 0 0 4.7039 2.5393 0.7796 C 0 0 0 0 0 0 4.1976 2.8377 -0.6340 C 0 0 0 0 0 0 2.9467 2.1718 -0.7147 O 0 0 0 0 0 0 1.5263 1.2361 -2.7682 H 0 0 0 0 0 0 1.5057 -0.0463 -1.5613 H 0 0 0 0 0 0 0.3356 -0.0653 -2.8589 H 0 0 0 0 0 0 -2.0946 5.1469 -1.4268 H 0 0 0 0 0 0 -4.5517 0.5548 -0.2769 H 0 0 0 0 0 0 -6.0188 3.2069 -0.3104 H 0 0 0 0 0 0 -6.0191 2.0283 -1.6010 H 0 0 0 0 0 0 -7.0294 0.3366 -0.1257 H 0 0 0 0 0 0 -8.0003 1.7877 -0.0967 H 0 0 0 0 0 0 -7.6596 0.8741 2.2066 H 0 0 0 0 0 0 -6.9959 2.4827 2.0548 H 0 0 0 0 0 0 -5.4137 -0.1341 1.9445 H 0 0 0 0 0 0 -5.3909 1.0269 3.2487 H 0 0 0 0 0 0 -3.3963 1.2703 1.7614 H 0 0 0 0 0 0 -4.3628 2.7235 1.8221 H 0 0 0 0 0 0 -1.1994 1.6021 -3.2333 H 0 0 0 0 0 0 0.7994 1.3383 1.7387 H 0 0 0 0 0 0 1.4163 0.2854 0.5222 H 0 0 0 0 0 0 3.3470 2.3731 2.4938 H 0 0 0 0 0 0 3.6094 0.8787 1.5938 H 0 0 0 0 0 0 5.0621 3.4500 1.2606 H 0 0 0 0 0 0 5.5248 1.8216 0.7655 H 0 0 0 0 0 0 4.0437 3.9093 -0.7709 H 0 0 0 0 0 0 4.8814 2.4904 -1.4090 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 18 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 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 17 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 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 39 1 0 0 0 17 40 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 1 0 0 0 20 25 1 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 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 M END > ZINC04466700 > 20_R_25_19_22_21 > 13.1381 > 5.12994e-05 > 1 > 3_R_10_4_2_41 > 20_R_25_19_22_21 > 3_R_10_4_2_41 > 20_R_25_19_22_21 > ZINC04466700-624 $$$$ ZINC04466700 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.5966 3.1095 2.8947 C 0 0 0 0 0 0 0.3881 3.3403 1.4127 C 0 0 0 0 0 0 -0.5574 4.4229 0.8770 C 0 0 2 0 0 0 -1.0621 5.3955 1.9563 C 0 0 0 0 0 0 -0.2439 5.9758 2.6640 O 0 0 0 0 0 0 -2.3663 5.5846 2.1347 N 0 0 0 0 0 0 -3.3639 5.0025 1.4556 C 0 0 0 0 0 0 -4.5078 5.2975 1.7795 O 0 0 0 0 0 0 -3.0562 4.1118 0.4613 N 0 0 0 0 0 0 -1.7664 3.8095 0.1305 C 0 0 0 0 0 0 -1.4630 3.0285 -0.7791 O 0 0 0 0 0 0 -4.1597 3.4485 -0.3025 C 0 0 0 0 0 0 -5.0186 4.4353 -1.1327 C 0 0 0 0 0 0 -6.0471 3.6780 -1.9887 C 0 0 0 0 0 0 -6.9254 2.7593 -1.1228 C 0 0 0 0 0 0 -6.0738 1.7769 -0.3011 C 0 0 0 0 0 0 -5.0461 2.5215 0.5670 C 0 0 0 0 0 0 2.1509 1.6849 0.7336 C 0 0 0 0 0 0 2.9448 1.6208 -0.5758 C 0 0 1 0 0 0 3.6099 2.4825 -0.6617 H 0 0 0 0 0 0 3.7303 0.3348 -0.8072 C 0 0 0 0 0 0 3.8400 0.3278 -2.3175 C 0 0 0 0 0 0 2.4907 0.8983 -2.7544 C 0 0 0 0 0 0 2.0156 1.6812 -1.6564 O 0 0 0 0 0 0 1.1110 2.1727 3.1054 H 0 0 0 0 0 0 1.1843 3.9185 3.3317 H 0 0 0 0 0 0 -0.3618 3.0606 3.4134 H 0 0 0 0 0 0 -2.6503 6.2412 2.8483 H 0 0 0 0 0 0 -3.7461 2.7752 -1.0542 H 0 0 0 0 0 0 -5.5562 5.1342 -0.4913 H 0 0 0 0 0 0 -4.3832 5.0381 -1.7827 H 0 0 0 0 0 0 -5.5341 3.0856 -2.7477 H 0 0 0 0 0 0 -6.6752 4.3879 -2.5286 H 0 0 0 0 0 0 -7.6224 2.2079 -1.7555 H 0 0 0 0 0 0 -7.5365 3.3646 -0.4512 H 0 0 0 0 0 0 -5.5622 1.0864 -0.9730 H 0 0 0 0 0 0 -6.7211 1.1665 0.3301 H 0 0 0 0 0 0 -4.4307 1.7954 1.0989 H 0 0 0 0 0 0 -5.5873 3.0855 1.3272 H 0 0 0 0 0 0 -0.0092 5.0272 0.1524 H 0 0 0 0 0 0 2.7710 2.0030 1.5729 H 0 0 0 0 0 0 1.7015 0.7166 0.9604 H 0 0 0 0 0 0 4.7011 0.3270 -0.3096 H 0 0 0 0 0 0 3.1657 -0.5378 -0.4744 H 0 0 0 0 0 0 4.6462 0.9897 -2.6387 H 0 0 0 0 0 0 4.0357 -0.6625 -2.7317 H 0 0 0 0 0 0 2.5750 1.4964 -3.6628 H 0 0 0 0 0 0 1.7768 0.0961 -2.9466 H 0 0 0 0 0 0 1.0376 2.6263 0.5385 N 0 3 0 0 0 0 0.7699 2.6674 -0.4558 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 49 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 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 17 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 24 1 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 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 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04466700 > 19_R_24_18_21_20 > 26.0156 > 9.35516e-05 > 1 > 3_R_10_4_2_40 > 19_R_24_18_21_20 > 3_R_10_4_2_40 > 19_R_24_18_21_20 > ZINC04466700-625 $$$$ ZINC04469409 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.3827 -2.2520 -6.6675 C 0 0 0 0 0 0 -0.1259 -3.1399 -7.7358 C 0 0 0 0 0 0 0.2937 -4.4448 -7.4323 C 0 0 0 0 0 0 0.4542 -4.8599 -6.1182 C 0 0 0 0 0 0 0.2032 -3.9911 -5.0426 C 0 0 0 0 0 0 -0.2222 -2.6662 -5.3149 C 0 0 0 0 0 0 -0.4859 -1.7493 -4.1670 C 0 0 0 0 0 0 -0.3389 -2.0925 -2.9907 O 0 0 0 0 0 0 -0.9585 -0.3213 -4.4879 C 0 0 0 0 0 0 -1.1914 0.4449 -3.2593 N 0 0 0 0 0 0 -0.2474 1.1327 -2.6147 C 0 0 0 0 0 0 0.9083 1.3276 -2.9905 O 0 0 0 0 0 0 -0.8298 1.6617 -1.3055 C 0 0 0 0 0 0 -0.1068 1.0240 -0.0975 C 0 0 0 0 0 0 -0.6375 1.4501 1.2845 C 0 0 0 0 0 0 -0.2046 2.8737 1.6715 C 0 0 0 0 0 0 -1.1239 4.0068 1.1813 C 0 0 0 0 0 0 -1.7425 3.8460 -0.2194 C 0 0 0 0 0 0 -0.8250 3.2132 -1.2862 C 0 0 0 0 0 0 -2.1737 1.1273 -1.4472 N 0 0 0 0 0 0 -2.3364 0.4203 -2.5667 C 0 0 0 0 0 0 -3.3743 -0.1468 -2.8946 O 0 0 0 0 0 0 0.9078 -6.2914 -6.0403 C 0 0 0 0 0 0 1.2128 -6.6614 -7.5121 C 0 0 0 0 0 0 0.6190 -5.5449 -8.4048 C 0 0 0 0 0 0 -0.7038 -1.2512 -6.9124 H 0 0 0 0 0 0 -0.2489 -2.8228 -8.7613 H 0 0 0 0 0 0 0.3340 -4.3337 -4.0253 H 0 0 0 0 0 0 -1.8768 -0.3694 -5.0746 H 0 0 0 0 0 0 -0.2071 0.1767 -5.1019 H 0 0 0 0 0 0 -0.1774 -0.0632 -0.1742 H 0 0 0 0 0 0 0.9622 1.2383 -0.1559 H 0 0 0 0 0 0 -1.7191 1.3319 1.3552 H 0 0 0 0 0 0 -0.2181 0.7627 2.0204 H 0 0 0 0 0 0 0.8131 3.0520 1.3211 H 0 0 0 0 0 0 -0.1430 2.9412 2.7587 H 0 0 0 0 0 0 -0.5565 4.9381 1.2154 H 0 0 0 0 0 0 -1.9368 4.1407 1.8965 H 0 0 0 0 0 0 -2.0395 4.8381 -0.5620 H 0 0 0 0 0 0 -2.6774 3.2923 -0.1409 H 0 0 0 0 0 0 0.1947 3.5857 -1.1726 H 0 0 0 0 0 0 -1.1520 3.5771 -2.2622 H 0 0 0 0 0 0 -2.8939 1.2319 -0.7521 H 0 0 0 0 0 0 1.7821 -6.3979 -5.3972 H 0 0 0 0 0 0 0.1001 -6.9027 -5.6363 H 0 0 0 0 0 0 2.2954 -6.6631 -7.6446 H 0 0 0 0 0 0 0.8576 -7.6560 -7.7825 H 0 0 0 0 0 0 -0.2979 -5.8746 -8.8945 H 0 0 0 0 0 0 1.3218 -5.2082 -9.1676 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 25 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 5 28 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 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 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 41 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 23 24 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 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC04469409 > 10.3639 > 5.0671e-05 > 1 > ZINC04469409-626 $$$$ ZINC04469426 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4635 1.6947 7.5464 C 0 0 0 0 0 0 2.0556 0.8784 6.4028 C 0 0 0 0 0 0 3.1240 0.2961 6.5847 O 0 0 0 0 0 0 1.2999 0.8289 5.1184 C 0 0 0 0 0 0 1.7876 0.0304 4.0617 C 0 0 0 0 0 0 1.0930 -0.0498 2.8400 C 0 0 0 0 0 0 -0.1091 0.6730 2.6464 C 0 0 0 0 0 0 -0.5946 1.4829 3.6997 C 0 0 0 0 0 0 0.1051 1.5590 4.9227 C 0 0 0 0 0 0 -1.8869 2.2743 3.5197 C 0 0 0 0 0 0 -3.0960 1.4621 3.3125 N 0 0 0 0 0 0 -3.9840 1.7207 2.3467 C 0 0 0 0 0 0 -4.0122 2.7023 1.6030 O 0 0 0 0 0 0 -5.0028 0.5854 2.2821 C 0 0 0 0 0 0 -6.4368 1.1005 2.5650 C 0 0 0 0 0 0 -7.4160 0.1000 3.2154 C 0 0 0 0 0 0 -7.4335 -1.3360 2.6543 C 0 0 0 0 0 0 -7.1238 -1.4760 1.1546 C 0 0 0 0 0 0 -5.6152 -1.5115 0.8493 C 0 0 0 0 0 0 -4.9092 -0.1460 0.9204 C 0 0 0 0 0 0 -4.4808 -0.2187 3.3686 N 0 0 0 0 0 0 -3.3895 0.3039 3.9294 C 0 0 0 0 0 0 -2.7978 -0.2069 4.8765 O 0 0 0 0 0 0 -0.8488 0.6328 1.4823 O 0 0 0 0 0 0 -0.3914 -0.1902 0.4203 C 0 0 0 0 0 0 0.4673 1.3300 7.7952 H 0 0 0 0 0 0 2.0922 1.6087 8.4324 H 0 0 0 0 0 0 1.4011 2.7463 7.2690 H 0 0 0 0 0 0 2.7010 -0.5344 4.1882 H 0 0 0 0 0 0 1.5060 -0.6795 2.0675 H 0 0 0 0 0 0 -0.2979 2.1768 5.7107 H 0 0 0 0 0 0 -2.0576 2.9067 4.3909 H 0 0 0 0 0 0 -1.7283 2.9579 2.6835 H 0 0 0 0 0 0 -6.4009 1.9860 3.2030 H 0 0 0 0 0 0 -6.8691 1.4594 1.6297 H 0 0 0 0 0 0 -8.4193 0.5196 3.1285 H 0 0 0 0 0 0 -7.2215 0.0491 4.2876 H 0 0 0 0 0 0 -8.4207 -1.7574 2.8502 H 0 0 0 0 0 0 -6.7468 -1.9636 3.2231 H 0 0 0 0 0 0 -7.6281 -0.7027 0.5735 H 0 0 0 0 0 0 -7.5491 -2.4215 0.8148 H 0 0 0 0 0 0 -5.4803 -1.9025 -0.1601 H 0 0 0 0 0 0 -5.1163 -2.2275 1.5035 H 0 0 0 0 0 0 -5.3084 0.5018 0.1379 H 0 0 0 0 0 0 -3.8600 -0.2932 0.6550 H 0 0 0 0 0 0 -4.8973 -1.0836 3.6700 H 0 0 0 0 0 0 -0.3456 -1.2381 0.7197 H 0 0 0 0 0 0 0.5884 0.1288 0.0624 H 0 0 0 0 0 0 -1.0874 -0.1164 -0.4152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 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 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 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 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 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 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 M END > ZINC04469426 > 18.0627 > 9.08581e-05 > 1 > ZINC04469426-627 $$$$ ZINC04469478 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.2451 -4.9980 -8.5361 C 0 0 0 0 0 0 0.5826 -4.2638 -7.3888 C 0 0 0 0 0 0 -0.4400 -3.3325 -7.6388 C 0 0 0 0 0 0 -1.0510 -2.6535 -6.5690 C 0 0 0 0 0 0 -0.6500 -2.8813 -5.2287 C 0 0 0 0 0 0 0.3857 -3.8307 -4.9825 C 0 0 0 0 0 0 0.9899 -4.5078 -6.0645 C 0 0 0 0 0 0 0.8979 -4.1421 -3.5828 C 0 0 0 0 0 0 -1.3566 -2.1517 -4.1253 C 0 0 0 0 0 0 -1.4865 -2.5940 -2.9810 O 0 0 0 0 0 0 -1.9191 -0.7593 -4.4588 C 0 0 0 0 0 0 -2.2811 -0.0341 -3.2366 N 0 0 0 0 0 0 -1.4070 0.6227 -2.4719 C 0 0 0 0 0 0 -0.2152 0.8131 -2.7136 O 0 0 0 0 0 0 -2.1220 1.1134 -1.2146 C 0 0 0 0 0 0 -1.5337 0.4307 0.0410 C 0 0 0 0 0 0 -2.2056 0.8157 1.3726 C 0 0 0 0 0 0 -1.8095 2.2223 1.8504 C 0 0 0 0 0 0 -2.6664 3.3782 1.3039 C 0 0 0 0 0 0 -3.1343 3.2682 -0.1588 C 0 0 0 0 0 0 -2.1120 2.6633 -1.1434 C 0 0 0 0 0 0 -3.4455 0.5945 -1.5154 N 0 0 0 0 0 0 -3.4928 -0.0728 -2.6696 C 0 0 0 0 0 0 -4.4941 -0.6181 -3.1239 O 0 0 0 0 0 0 2.1492 -4.4733 -8.8457 H 0 0 0 0 0 0 1.5191 -6.0111 -8.2405 H 0 0 0 0 0 0 0.5768 -5.0682 -9.3947 H 0 0 0 0 0 0 -0.7650 -3.1384 -8.6510 H 0 0 0 0 0 0 -1.8448 -1.9613 -6.8049 H 0 0 0 0 0 0 1.7780 -5.2235 -5.8785 H 0 0 0 0 0 0 0.1416 -4.6814 -3.0115 H 0 0 0 0 0 0 1.7950 -4.7607 -3.6114 H 0 0 0 0 0 0 1.1506 -3.2261 -3.0478 H 0 0 0 0 0 0 -2.7960 -0.8675 -5.0977 H 0 0 0 0 0 0 -1.1760 -0.1939 -5.0230 H 0 0 0 0 0 0 -1.6011 -0.6529 -0.0789 H 0 0 0 0 0 0 -0.4636 0.6380 0.1031 H 0 0 0 0 0 0 -3.2892 0.7041 1.3246 H 0 0 0 0 0 0 -1.8698 0.1012 2.1255 H 0 0 0 0 0 0 -0.7596 2.4037 1.6156 H 0 0 0 0 0 0 -1.8630 2.2538 2.9397 H 0 0 0 0 0 0 -2.1016 4.3033 1.4287 H 0 0 0 0 0 0 -3.5498 3.4954 1.9333 H 0 0 0 0 0 0 -3.3890 4.2734 -0.4976 H 0 0 0 0 0 0 -4.0748 2.7198 -0.1979 H 0 0 0 0 0 0 -1.1085 3.0237 -0.9106 H 0 0 0 0 0 0 -2.3325 3.0615 -2.1358 H 0 0 0 0 0 0 -4.2350 0.6823 -0.8974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 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 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 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 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 46 1 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 M END > ZINC04469478 > 5.85491 > 9.57373e-05 > 1 > ZINC04469478-628 $$$$ ZINC04488744 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.4477 1.3569 -0.8066 C 0 0 0 0 0 0 4.1253 1.8743 -0.2919 C 0 0 0 0 0 0 2.8786 1.1614 -0.2656 C 0 0 0 0 0 0 1.9304 1.9722 0.2994 C 0 0 0 0 0 0 2.5472 3.1663 0.5905 N 0 0 0 0 0 0 2.1272 3.9774 1.0269 H 0 0 0 0 0 0 3.8817 3.1188 0.2433 C 0 0 0 0 0 0 4.7350 4.2870 0.4944 C 0 0 0 0 0 0 5.9480 4.2947 0.2857 O 0 0 0 0 0 0 4.0408 5.3384 0.9613 O 0 0 0 0 0 0 4.7311 6.5303 1.2909 C 0 0 0 0 0 0 3.7071 7.6286 1.5996 C 0 0 2 0 0 0 2.9610 7.6933 0.8049 H 0 0 0 0 0 0 4.3301 9.0013 1.8400 C 0 0 0 0 0 0 3.3100 9.7093 2.7207 C 0 0 0 0 0 0 2.4064 8.5819 3.2279 C 0 0 0 0 0 0 3.0620 7.3830 2.8392 O 0 0 0 0 0 0 0.4922 1.6828 0.5871 C 0 0 0 0 0 0 0.2131 0.1632 0.5044 C 0 0 1 0 0 0 -0.8600 0.0311 0.3598 H 0 0 0 0 0 0 0.9527 -0.4455 -0.7357 C 0 0 1 0 0 0 0.6273 0.1346 -1.5988 H 0 0 0 0 0 0 2.4844 -0.2141 -0.6782 C 0 0 0 0 0 0 3.3146 -1.0754 -0.9760 O 0 0 0 0 0 0 0.5753 -1.8949 -1.0981 C 0 0 0 0 0 0 -0.0625 -2.6256 -0.3372 O 0 0 0 0 0 0 0.9315 -2.2333 -2.3496 O 0 0 0 0 0 0 0.6620 -3.5440 -2.8136 C 0 0 0 0 0 0 0.5558 -0.4965 1.8637 C 0 0 0 0 0 0 6.0010 2.1438 -1.3190 H 0 0 0 0 0 0 6.0554 0.9921 0.0214 H 0 0 0 0 0 0 5.3055 0.5398 -1.5133 H 0 0 0 0 0 0 5.3906 6.3622 2.1433 H 0 0 0 0 0 0 5.3527 6.8361 0.4478 H 0 0 0 0 0 0 5.2691 8.8946 2.3851 H 0 0 0 0 0 0 4.5388 9.5361 0.9129 H 0 0 0 0 0 0 3.8003 10.2323 3.5425 H 0 0 0 0 0 0 2.7297 10.4403 2.1565 H 0 0 0 0 0 0 2.2583 8.6157 4.3078 H 0 0 0 0 0 0 1.4271 8.6287 2.7491 H 0 0 0 0 0 0 -0.1210 2.2011 -0.1516 H 0 0 0 0 0 0 0.2017 2.0855 1.5586 H 0 0 0 0 0 0 1.0227 -3.6582 -3.8356 H 0 0 0 0 0 0 1.1633 -4.2857 -2.1902 H 0 0 0 0 0 0 -0.4095 -3.7479 -2.8039 H 0 0 0 0 0 0 -0.0082 -0.0350 2.6747 H 0 0 0 0 0 0 0.3164 -1.5587 1.8860 H 0 0 0 0 0 0 1.6139 -0.3951 2.1085 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 23 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 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 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 17 1 0 0 0 12 14 1 0 0 0 14 15 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 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 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 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04488744 > 12_S_17_11_14_13 > 19_S_21_18_29_20 > 21_S_25_23_19_22 > 44.9677 > 5.9662e-05 > 1 > 12_S_17_11_14_13 > 19_S_21_18_29_20 > 21_S_25_23_19_22 > 12_S_17_11_14_13 > 19_S_21_18_29_20 > 21_S_25_23_19_22 > ZINC04488744-629 $$$$ ZINC04488875 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.7730 10.3753 -1.8180 C 0 0 0 0 0 0 -3.9563 8.8898 -1.5032 C 0 0 0 0 0 0 -3.1743 8.1415 -2.4208 O 0 0 0 0 0 0 -3.1969 6.7639 -2.3417 C 0 0 0 0 0 0 -3.9345 6.0455 -1.3688 C 0 0 0 0 0 0 -3.9103 4.6399 -1.3434 C 0 0 0 0 0 0 -3.1579 3.9226 -2.2962 C 0 0 0 0 0 0 -2.4181 4.6364 -3.2615 C 0 0 0 0 0 0 -2.4267 6.0535 -3.2905 C 0 0 0 0 0 0 -1.7159 6.8010 -4.2070 O 0 0 0 0 0 0 -0.8322 6.1256 -5.0888 C 0 0 0 0 0 0 -3.1060 2.3942 -2.2864 C 0 0 2 0 0 0 -2.6253 2.0747 -3.2127 H 0 0 0 0 0 0 -4.5166 1.7463 -2.2939 C 0 0 0 0 0 0 -5.0794 1.4432 -0.8973 C 0 0 0 0 0 0 -6.2894 1.3722 -0.7159 O 0 0 0 0 0 0 -4.2112 1.2196 0.1003 N 0 0 0 0 0 0 -2.8220 1.3312 -0.0270 C 0 0 0 0 0 0 -2.2571 1.8638 -1.1343 C 0 0 0 0 0 0 -0.7794 1.9190 -1.2619 C 0 0 0 0 0 0 -0.2003 2.3421 -2.2619 O 0 0 0 0 0 0 0.0634 1.3636 -0.1070 C 0 0 0 0 0 0 -0.6296 1.4615 1.2754 C 0 0 0 0 0 0 -2.0448 0.8408 1.1880 C 0 0 0 0 0 0 0.2042 0.6816 2.3090 C 0 0 0 0 0 0 -0.7227 2.9325 1.7422 C 0 0 0 0 0 0 -2.7262 10.6656 -1.7260 H 0 0 0 0 0 0 -4.0932 10.5988 -2.8359 H 0 0 0 0 0 0 -4.3561 10.9953 -1.1373 H 0 0 0 0 0 0 -5.0104 8.6231 -1.5940 H 0 0 0 0 0 0 -3.6369 8.6902 -0.4792 H 0 0 0 0 0 0 -4.5286 6.5519 -0.6247 H 0 0 0 0 0 0 -4.4781 4.1260 -0.5831 H 0 0 0 0 0 0 -1.8324 4.0736 -3.9717 H 0 0 0 0 0 0 -1.3741 5.4635 -5.7652 H 0 0 0 0 0 0 -0.3047 6.8586 -5.6988 H 0 0 0 0 0 0 -0.0827 5.5516 -4.5418 H 0 0 0 0 0 0 -5.2232 2.3470 -2.8681 H 0 0 0 0 0 0 -4.4583 0.7835 -2.8019 H 0 0 0 0 0 0 -4.5940 0.9419 0.9913 H 0 0 0 0 0 0 0.2850 0.3225 -0.3414 H 0 0 0 0 0 0 1.0194 1.8878 -0.0904 H 0 0 0 0 0 0 -2.6057 1.0296 2.1052 H 0 0 0 0 0 0 -1.9626 -0.2438 1.0964 H 0 0 0 0 0 0 1.2095 1.0949 2.4027 H 0 0 0 0 0 0 -0.2544 0.7124 3.2983 H 0 0 0 0 0 0 0.3101 -0.3680 2.0315 H 0 0 0 0 0 0 -1.3240 3.5481 1.0720 H 0 0 0 0 0 0 -1.1723 3.0078 2.7331 H 0 0 0 0 0 0 0.2647 3.3927 1.8001 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 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 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 19 1 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 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 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 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 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC04488875 > 12_S_19_7_14_13 > 23.2324 > 5.97663e-05 > 1 > 12_S_19_7_14_13 > 12_S_19_7_14_13 > ZINC04488875-630 $$$$ ZINC04488891 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.9650 -3.0395 5.6928 C 0 0 0 0 0 0 3.4750 -2.7261 5.9059 C 0 0 0 0 0 0 3.1325 -2.6552 7.3975 C 0 0 0 0 0 0 3.1575 -1.4509 5.3577 O 0 0 0 0 0 0 2.9821 -1.3057 3.9966 C 0 0 0 0 0 0 3.0306 -2.3627 3.0543 C 0 0 0 0 0 0 2.8345 -2.1080 1.6831 C 0 0 0 0 0 0 2.5845 -0.7982 1.2248 C 0 0 0 0 0 0 2.5302 0.2558 2.1621 C 0 0 0 0 0 0 2.7289 -0.0007 3.5317 C 0 0 0 0 0 0 2.3661 -0.5447 -0.2656 C 0 0 2 0 0 0 2.4240 -1.5066 -0.7778 H 0 0 0 0 0 0 3.4866 0.3386 -0.8741 C 0 0 0 0 0 0 3.1827 1.8436 -0.8512 C 0 0 0 0 0 0 4.0937 2.6637 -0.8528 O 0 0 0 0 0 0 1.8982 2.2292 -0.8848 N 0 0 0 0 0 0 0.8117 1.3483 -0.8344 C 0 0 0 0 0 0 0.9839 0.0360 -0.5548 C 0 0 0 0 0 0 -0.1804 -0.8815 -0.5558 C 0 0 0 0 0 0 -0.0830 -2.1052 -0.4724 O 0 0 0 0 0 0 -1.5756 -0.2573 -0.6686 C 0 0 0 0 0 0 -1.6142 0.9978 -1.5764 C 0 0 0 0 0 0 -0.5340 2.0069 -1.1149 C 0 0 0 0 0 0 -1.3820 0.6159 -3.0560 C 0 0 0 0 0 0 -3.0033 1.6532 -1.4628 C 0 0 0 0 0 0 5.2238 -3.0867 4.6357 H 0 0 0 0 0 0 5.5934 -2.2734 6.1476 H 0 0 0 0 0 0 5.2316 -3.9979 6.1384 H 0 0 0 0 0 0 2.8510 -3.5067 5.4702 H 0 0 0 0 0 0 2.0759 -2.4281 7.5411 H 0 0 0 0 0 0 3.3393 -3.6021 7.8964 H 0 0 0 0 0 0 3.7092 -1.8772 7.8984 H 0 0 0 0 0 0 3.2170 -3.3818 3.3528 H 0 0 0 0 0 0 2.8686 -2.9318 0.9847 H 0 0 0 0 0 0 2.3373 1.2690 1.8437 H 0 0 0 0 0 0 2.6876 0.8138 4.2398 H 0 0 0 0 0 0 4.4479 0.1374 -0.3997 H 0 0 0 0 0 0 3.6082 0.0783 -1.9256 H 0 0 0 0 0 0 1.7160 3.2180 -0.9653 H 0 0 0 0 0 0 -2.2701 -1.0142 -1.0340 H 0 0 0 0 0 0 -1.8978 -0.0010 0.3408 H 0 0 0 0 0 0 -0.8524 2.4770 -0.1826 H 0 0 0 0 0 0 -0.4232 2.8137 -1.8418 H 0 0 0 0 0 0 -2.1210 -0.1100 -3.3982 H 0 0 0 0 0 0 -1.4591 1.4868 -3.7083 H 0 0 0 0 0 0 -0.3978 0.1778 -3.2249 H 0 0 0 0 0 0 -3.2298 1.9405 -0.4351 H 0 0 0 0 0 0 -3.0727 2.5531 -2.0755 H 0 0 0 0 0 0 -3.7918 0.9740 -1.7901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 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 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 18 1 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 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 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 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 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 M END > ZINC04488891 > 11_S_18_8_13_12 > 15.8021 > 9.15621e-05 > 1 > 11_S_18_8_13_12 > 11_S_18_8_13_12 > ZINC04488891-631 $$$$ ZINC04488897 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.3630 1.9304 -1.2730 C 0 0 0 0 0 0 0.2331 1.2575 -0.0355 C 0 0 0 0 0 0 -0.5564 1.6138 1.0899 O 0 0 0 0 0 0 -0.1658 1.1483 2.3290 C 0 0 0 0 0 0 0.9261 0.2744 2.5545 C 0 0 0 0 0 0 1.2605 -0.1438 3.8620 C 0 0 0 0 0 0 0.4946 0.3231 4.9542 C 0 0 0 0 0 0 -0.5966 1.1845 4.7380 C 0 0 0 0 0 0 -0.9198 1.5900 3.4319 C 0 0 0 0 0 0 -1.9681 2.4274 3.2070 O 0 0 0 0 0 0 2.4606 -1.0686 4.0681 C 0 0 2 0 0 0 2.7343 -1.4718 3.0916 H 0 0 0 0 0 0 2.1305 -2.3005 4.9533 C 0 0 0 0 0 0 2.4295 -2.1055 6.4470 C 0 0 0 0 0 0 1.8348 -2.7655 7.2912 O 0 0 0 0 0 0 3.3851 -1.2305 6.7931 N 0 0 0 0 0 0 4.0688 -0.4126 5.8867 C 0 0 0 0 0 0 3.6764 -0.3116 4.5963 C 0 0 0 0 0 0 4.4540 0.5228 3.6483 C 0 0 0 0 0 0 4.2531 0.5394 2.4340 O 0 0 0 0 0 0 5.5629 1.4091 4.2260 C 0 0 0 0 0 0 6.2954 0.7674 5.4310 C 0 0 0 0 0 0 5.2592 0.3222 6.4920 C 0 0 0 0 0 0 7.1434 -0.4437 4.9802 C 0 0 0 0 0 0 7.2425 1.8110 6.0525 C 0 0 0 0 0 0 -0.3653 3.0151 -1.1644 H 0 0 0 0 0 0 0.2124 1.6843 -2.1655 H 0 0 0 0 0 0 -1.3910 1.6066 -1.4367 H 0 0 0 0 0 0 0.2351 0.1749 -0.1719 H 0 0 0 0 0 0 1.2644 1.5876 0.1009 H 0 0 0 0 0 0 1.5324 -0.0764 1.7334 H 0 0 0 0 0 0 0.7296 0.0306 5.9661 H 0 0 0 0 0 0 -1.1849 1.5374 5.5723 H 0 0 0 0 0 0 -2.0216 2.5792 2.2729 H 0 0 0 0 0 0 1.0993 -2.6256 4.8094 H 0 0 0 0 0 0 2.7551 -3.1363 4.6376 H 0 0 0 0 0 0 3.6299 -1.1786 7.7704 H 0 0 0 0 0 0 6.2710 1.6479 3.4321 H 0 0 0 0 0 0 5.1019 2.3506 4.5249 H 0 0 0 0 0 0 5.7342 -0.2855 7.2646 H 0 0 0 0 0 0 4.8588 1.2022 6.9988 H 0 0 0 0 0 0 7.8692 -0.1571 4.2179 H 0 0 0 0 0 0 7.7028 -0.8696 5.8142 H 0 0 0 0 0 0 6.5359 -1.2465 4.5614 H 0 0 0 0 0 0 6.7012 2.6974 6.3860 H 0 0 0 0 0 0 7.7707 1.4074 6.9174 H 0 0 0 0 0 0 7.9953 2.1423 5.3358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 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 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 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 35 1 0 0 0 13 36 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 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 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 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 25 47 1 0 0 0 M END > ZINC04488897 > 11_S_18_6_13_12 > 9.45744 > 6.00746e-05 > 1 > 11_S_18_6_13_12 > 11_S_18_6_13_12 > ZINC04488897-632 $$$$ ZINC04488919 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.2257 5.3624 1.2925 C 0 0 0 0 0 0 1.4207 4.0990 1.6146 C 0 0 0 0 0 0 0.2036 4.4036 2.4943 C 0 0 0 0 0 0 0.9546 3.5588 0.3825 O 0 0 0 0 0 0 1.1377 2.2091 0.1835 C 0 0 0 0 0 0 0.0022 1.3977 -0.0684 C 0 0 0 0 0 0 0.1722 0.0123 -0.2829 C 0 0 0 0 0 0 1.4545 -0.5590 -0.2669 C 0 0 0 0 0 0 2.5826 0.2501 -0.0501 C 0 0 0 0 0 0 2.4404 1.6431 0.1662 C 0 0 0 0 0 0 3.5158 2.4897 0.3471 O 0 0 0 0 0 0 4.8274 1.9567 0.2498 C 0 0 0 0 0 0 -1.4035 2.0081 -0.1036 C 0 0 2 0 0 0 -1.3153 3.0943 -0.1350 H 0 0 0 0 0 0 -2.1966 1.6690 1.1860 C 0 0 0 0 0 0 -3.0242 0.3801 1.0932 C 0 0 0 0 0 0 -3.2997 -0.2591 2.1024 O 0 0 0 0 0 0 -3.4799 0.0094 -0.1123 N 0 0 0 0 0 0 -3.1529 0.6587 -1.3079 C 0 0 0 0 0 0 -2.1897 1.6082 -1.3529 C 0 0 0 0 0 0 -1.8945 2.3033 -2.6309 C 0 0 0 0 0 0 -1.0537 3.1924 -2.7459 O 0 0 0 0 0 0 -2.7218 1.9200 -3.8643 C 0 0 0 0 0 0 -3.2146 0.4516 -3.8529 C 0 0 0 0 0 0 -3.9381 0.1632 -2.5158 C 0 0 0 0 0 0 -2.0338 -0.5287 -4.0406 C 0 0 0 0 0 0 -4.1998 0.2455 -5.0185 C 0 0 0 0 0 0 1.6152 6.0937 0.7628 H 0 0 0 0 0 0 2.6062 5.8311 2.1998 H 0 0 0 0 0 0 3.0796 5.1243 0.6579 H 0 0 0 0 0 0 2.0604 3.4020 2.1582 H 0 0 0 0 0 0 -0.3340 3.4902 2.7426 H 0 0 0 0 0 0 0.5036 4.8729 3.4311 H 0 0 0 0 0 0 -0.4905 5.0744 1.9875 H 0 0 0 0 0 0 -0.6802 -0.6254 -0.4623 H 0 0 0 0 0 0 1.5752 -1.6199 -0.4314 H 0 0 0 0 0 0 3.5507 -0.2249 -0.0613 H 0 0 0 0 0 0 5.5509 2.7611 0.3814 H 0 0 0 0 0 0 5.0149 1.2152 1.0274 H 0 0 0 0 0 0 5.0057 1.5107 -0.7296 H 0 0 0 0 0 0 -1.5377 1.6252 2.0531 H 0 0 0 0 0 0 -2.9087 2.4701 1.3845 H 0 0 0 0 0 0 -4.0997 -0.7855 -0.1467 H 0 0 0 0 0 0 -2.1257 2.1138 -4.7565 H 0 0 0 0 0 0 -3.5722 2.6005 -3.9061 H 0 0 0 0 0 0 -4.1614 -0.9009 -2.4200 H 0 0 0 0 0 0 -4.8992 0.6806 -2.5027 H 0 0 0 0 0 0 -2.3771 -1.5634 -4.0743 H 0 0 0 0 0 0 -1.5030 -0.3339 -4.9736 H 0 0 0 0 0 0 -1.3012 -0.4614 -3.2355 H 0 0 0 0 0 0 -5.0569 0.9162 -4.9444 H 0 0 0 0 0 0 -3.7225 0.4354 -5.9810 H 0 0 0 0 0 0 -4.5853 -0.7747 -5.0412 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 5 10 2 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 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 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 20 1 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 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 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 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 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 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC04488919 > 13_S_20_6_15_14 > 22.9367 > 7.02202e-05 > 1 > 13_S_20_6_15_14 > 13_S_20_6_15_14 > ZINC04488919-633 $$$$ ZINC04605239 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.5883 5.4137 -2.8923 C 0 0 0 0 0 0 -0.2474 5.6029 -1.4009 C 0 0 1 0 0 0 0.6330 4.9983 -1.1831 H 0 0 0 0 0 0 0.1429 7.0870 -1.1522 C 0 0 0 0 0 0 -1.0535 7.9226 -0.7147 C 0 0 0 0 0 0 -1.5199 8.9499 -1.4510 C 0 0 0 0 0 0 -2.7044 9.7451 -1.0738 C 0 0 0 0 0 0 -2.9944 10.7723 -1.7667 N 0 0 0 0 0 0 -4.1429 11.4337 -1.2288 O 0 0 0 0 0 0 -3.5032 9.2657 0.1447 C 0 0 0 0 0 0 -3.2389 7.7931 0.5155 C 0 0 0 0 0 0 -1.7354 7.4580 0.5732 C 0 0 1 0 0 0 -1.2979 8.0393 1.3868 H 0 0 0 0 0 0 -1.4137 5.9666 0.8460 C 0 0 2 0 0 0 -0.3942 5.9957 1.2180 H 0 0 0 0 0 0 -1.4141 5.1460 -0.4721 C 0 0 2 0 0 0 -2.3337 5.4108 -0.9964 H 0 0 0 0 0 0 -1.5564 3.6276 -0.1674 C 0 0 1 0 0 0 -2.6347 3.5019 -0.0392 H 0 0 0 0 0 0 -1.2307 2.5701 -1.2239 C 0 0 0 0 0 0 -1.3104 1.2741 -0.4507 C 0 0 1 0 0 0 -2.1149 0.5963 -0.7312 H 0 0 0 0 0 0 -0.1446 0.7043 0.2933 C 0 0 0 0 0 0 -1.1548 1.5798 1.0374 C 0 0 1 0 0 0 -0.9644 3.1191 1.1685 C 0 0 2 0 0 0 -1.7200 3.8571 2.3287 C 0 0 0 0 0 0 -2.2227 5.2863 1.9717 C 0 0 0 0 0 0 0.5579 3.3955 1.3131 C 0 0 0 0 0 0 -2.1108 0.9352 2.0461 C 0 0 0 0 0 0 -2.2020 -0.4717 1.9141 O 0 0 0 0 0 0 -1.4355 6.0350 -3.1850 H 0 0 0 0 0 0 0.2552 5.6906 -3.5253 H 0 0 0 0 0 0 -0.8404 4.3845 -3.1369 H 0 0 0 0 0 0 0.8894 7.1425 -0.3587 H 0 0 0 0 0 0 0.6206 7.5238 -2.0303 H 0 0 0 0 0 0 -1.0372 9.2438 -2.3713 H 0 0 0 0 0 0 -4.2482 12.1644 -1.8219 H 0 0 0 0 0 0 -3.2511 9.9109 0.9863 H 0 0 0 0 0 0 -4.5713 9.3893 -0.0360 H 0 0 0 0 0 0 -3.7172 7.5770 1.4706 H 0 0 0 0 0 0 -3.7253 7.1533 -0.2218 H 0 0 0 0 0 0 -0.2256 2.6882 -1.6286 H 0 0 0 0 0 0 -1.9451 2.5728 -2.0476 H 0 0 0 0 0 0 -0.1547 -0.3689 0.4700 H 0 0 0 0 0 0 0.8384 1.0935 0.0456 H 0 0 0 0 0 0 -2.6050 3.3243 2.6652 H 0 0 0 0 0 0 -1.0740 3.9050 3.2065 H 0 0 0 0 0 0 -3.2649 5.2184 1.6574 H 0 0 0 0 0 0 -2.2206 5.9074 2.8681 H 0 0 0 0 0 0 0.7997 4.3898 1.6745 H 0 0 0 0 0 0 1.0023 2.7104 2.0359 H 0 0 0 0 0 0 1.0922 3.2679 0.3728 H 0 0 0 0 0 0 -1.7778 1.1662 3.0588 H 0 0 0 0 0 0 -3.1115 1.3460 1.9089 H 0 0 0 0 0 0 -2.7987 -0.8039 2.5678 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 16 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 2 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 9 37 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 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 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 1 0 0 0 21 24 1 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 24 29 1 0 0 0 25 26 1 0 0 0 25 28 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 28 50 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 30 55 1 0 0 0 M END > ZINC04605239 > 2_S_16_4_1_3 > 12_S_5_14_11_13 > 14_S_12_16_27_15 > 16_R_18_14_2_17 > 18_R_25_16_20_19 > 21_R_24_20_23_22 > 24_S_29_25_21_23 > 25_R_24_18_26_28 > 92.405 > 0.000111304 > 1 > 2_S_16_4_1_3 > 12_S_5_14_11_13 > 14_S_12_16_27_15 > 16_R_18_14_2_17 > 18_R_25_16_20_19 > 21_R_24_20_23_22 > 24_S_29_25_21_23 > 25_R_24_18_26_28 > 2_S_16_4_1_3 > 12_S_5_14_11_13 > 14_S_12_16_27_15 > 16_R_18_14_2_17 > 18_R_25_16_20_19 > 21_R_24_20_23_22 > 24_S_29_25_21_23 > 25_R_24_18_26_28 > ZINC04605239-634 $$$$ ZINC04622507 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.0283 1.8484 8.9706 C 0 0 0 0 0 0 -5.6315 1.9086 7.5636 C 0 0 0 0 0 0 -5.5584 3.3198 6.9556 C 0 0 0 0 0 0 -6.1256 3.3536 5.6026 N 0 0 0 0 0 0 -5.2697 3.0898 4.4993 C 0 0 0 0 0 0 -5.7809 3.1180 3.2495 C 0 0 0 0 0 0 -7.1952 3.3993 2.9934 C 0 0 0 0 0 0 -7.6911 3.4070 1.8702 O 0 0 0 0 0 0 -7.9060 3.6365 4.1111 N 0 0 0 0 0 0 -8.8841 3.8359 3.9887 H 0 0 0 0 0 0 -7.4533 3.6278 5.3921 C 0 0 0 0 0 0 -8.2406 3.8583 6.3080 O 0 0 0 0 0 0 -4.7363 2.8387 2.3672 N 0 0 0 0 0 0 -3.6518 2.6136 3.1641 C 0 0 0 0 0 0 -3.9208 2.7745 4.4672 N 0 0 0 0 0 0 -2.3021 2.2386 2.7364 C 0 0 0 0 0 0 -1.1160 2.1916 3.4159 C 0 0 0 0 0 0 -0.1314 1.7443 2.4912 C 0 0 0 0 0 0 -0.7856 1.5443 1.3087 C 0 0 0 0 0 0 -2.1063 1.8393 1.4477 O 0 0 0 0 0 0 -0.3601 1.0868 -0.0436 C 0 0 0 0 0 0 -4.8054 2.7965 0.9097 C 0 0 0 0 0 0 -5.1191 1.3875 0.3927 C 0 0 0 0 0 0 -5.0737 1.4031 -1.0240 O 0 0 0 0 0 0 -5.3694 0.1388 -1.5921 C 0 0 0 0 0 0 -3.9769 2.1376 8.9610 H 0 0 0 0 0 0 -5.5542 2.5158 9.6541 H 0 0 0 0 0 0 -5.0911 0.8392 9.3781 H 0 0 0 0 0 0 -6.6700 1.5768 7.6057 H 0 0 0 0 0 0 -5.1056 1.2031 6.9184 H 0 0 0 0 0 0 -4.5205 3.6543 6.9209 H 0 0 0 0 0 0 -6.0697 4.0343 7.6035 H 0 0 0 0 0 0 -0.9870 2.4503 4.4568 H 0 0 0 0 0 0 0.9224 1.5874 2.6711 H 0 0 0 0 0 0 -0.9180 0.1997 -0.3438 H 0 0 0 0 0 0 0.7015 0.8403 -0.0573 H 0 0 0 0 0 0 -0.5373 1.8643 -0.7868 H 0 0 0 0 0 0 -5.5571 3.5015 0.5576 H 0 0 0 0 0 0 -3.8677 3.1615 0.4930 H 0 0 0 0 0 0 -4.3945 0.6688 0.7787 H 0 0 0 0 0 0 -6.1070 1.0758 0.7360 H 0 0 0 0 0 0 -4.6522 -0.6171 -1.2694 H 0 0 0 0 0 0 -6.3730 -0.1916 -1.3207 H 0 0 0 0 0 0 -5.3208 0.2052 -2.6790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 2 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 22 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 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 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 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC04622507 > -16.3684 > 8.29732e-05 > 1 > ZINC04622507-635 $$$$