ZINC00000425 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -0.0971 1.3222 -0.0702 C 0 0 0 0 0 0 0.0190 -0.0803 -0.1347 C 0 0 0 0 0 0 1.2899 -0.6849 -0.1021 C 0 0 0 0 0 0 2.4433 0.1166 -0.0066 C 0 0 0 0 0 0 2.3267 1.5193 0.0573 C 0 0 0 0 0 0 1.0533 2.1384 0.0251 C 0 0 0 0 0 0 0.8948 3.6204 0.0898 C 0 0 0 0 0 0 -0.1985 4.1894 0.1063 O 0 0 0 0 0 0 2.0664 4.2726 0.1100 O 0 0 0 0 0 0 2.0709 5.6866 0.2017 C 0 0 0 0 0 0 3.5168 6.1990 0.1413 C 0 0 1 0 0 0 4.0984 5.6261 -0.5833 H 0 0 0 0 0 0 3.6063 7.6937 -0.2019 C 0 0 0 0 0 0 4.9508 8.1178 -0.0200 O 0 0 0 0 0 0 4.1185 6.1063 1.4112 O 0 0 0 0 0 0 1.4014 -2.0180 -0.1613 N 0 0 0 0 0 0 -1.0798 1.7716 -0.0954 H 0 0 0 0 0 0 -0.8753 -0.6813 -0.2097 H 0 0 0 0 0 0 3.4252 -0.3327 0.0188 H 0 0 0 0 0 0 3.2276 2.1107 0.1348 H 0 0 0 0 0 0 1.5073 6.0874 -0.6423 H 0 0 0 0 0 0 1.5734 6.0207 1.1136 H 0 0 0 0 0 0 3.2925 7.8709 -1.2320 H 0 0 0 0 0 0 2.9510 8.2809 0.4447 H 0 0 0 0 0 0 5.0164 9.0353 -0.2460 H 0 0 0 0 0 0 4.8506 6.7145 1.3516 H 0 0 0 0 0 0 0.5853 -2.6073 -0.0864 H 0 0 0 0 0 0 2.2890 -2.4690 0.0053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 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 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00000425 > 11_R_15_10_13_12 > -0.789849 > 5.49025e-05 > 1 > 11_R_15_10_13_12 > 11_R_15_10_13_12 > ZINC00000425-0 $$$$ ZINC00004093 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.3250 5.2153 -1.8868 C 0 0 0 0 0 0 -0.8271 6.4060 -1.7071 N 0 0 0 0 0 0 0.0564 6.2498 -0.6409 C 0 0 0 0 0 0 0.9077 7.2016 0.0193 C 0 0 0 0 0 0 1.0598 8.4003 -0.2065 O 0 0 0 0 0 0 1.6435 6.6313 1.0577 N 0 0 0 0 0 0 2.2363 7.2928 1.5289 H 0 0 0 0 0 0 1.5717 5.2946 1.4196 C 0 0 0 0 0 0 0.8041 4.4154 0.8143 N 0 0 0 0 0 0 0.0560 4.9378 -0.2094 C 0 0 0 0 0 0 -0.8442 4.2659 -1.0178 N 0 0 0 0 0 0 -1.1886 2.8496 -0.9606 C 0 0 1 0 0 0 -2.0245 2.6664 -1.6373 H 0 0 0 0 0 0 -0.0014 1.9212 -1.3240 C 0 0 0 0 0 0 0.1127 0.8695 -0.1913 C 0 0 2 0 0 0 -0.1931 -0.1090 -0.5646 H 0 0 0 0 0 0 -0.9124 1.3227 0.8167 C 0 0 0 0 0 0 -1.6089 2.3812 0.4077 C 0 0 0 0 0 0 1.5256 0.7780 0.4064 C 0 0 0 0 0 0 1.5622 -0.2203 1.4071 O 0 0 0 0 0 0 2.3155 4.8647 2.4398 N 0 0 0 0 0 0 -2.0527 5.0017 -2.6573 H 0 0 0 0 0 0 0.9254 2.4901 -1.4130 H 0 0 0 0 0 0 -0.1614 1.4385 -2.2886 H 0 0 0 0 0 0 -1.0382 0.8158 1.7625 H 0 0 0 0 0 0 -2.3905 2.8688 0.9719 H 0 0 0 0 0 0 2.2472 0.5270 -0.3723 H 0 0 0 0 0 0 1.8284 1.7362 0.8318 H 0 0 0 0 0 0 2.4509 -0.3100 1.7169 H 0 0 0 0 0 0 2.9305 5.4659 2.9644 H 0 0 0 0 0 0 2.2045 3.8986 2.7136 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00004093 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > -4.40122 > 0.00017995 > 1 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > ZINC00004093-1 $$$$ ZINC00004396 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0576 1.4093 -0.1178 C 0 0 0 0 0 0 -0.0419 -0.0057 0.0002 O 0 0 0 0 0 0 0.6154 -0.5607 1.0758 C 0 0 0 0 0 0 1.2801 0.1859 2.0784 C 0 0 0 0 0 0 1.9276 -0.4697 3.1451 C 0 0 0 0 0 0 1.9310 -1.8825 3.2421 C 0 0 0 0 0 0 1.2635 -2.6198 2.2343 C 0 0 0 0 0 0 0.6159 -1.9652 1.1680 C 0 0 0 0 0 0 2.6152 -2.5712 4.3683 C 0 0 0 0 0 0 2.6167 -3.9064 4.3552 N 0 0 0 0 0 0 3.2389 -4.4218 5.3909 C 0 0 0 0 0 0 3.8418 -3.8043 6.3853 N 0 0 0 0 0 0 3.7583 -2.4972 6.2517 C 0 0 0 0 0 0 3.1743 -1.7996 5.3040 N 0 0 0 0 0 0 4.3558 -1.7653 7.2287 N 0 0 0 0 0 0 3.2639 -5.7799 5.4381 N 0 0 0 0 0 0 0.9512 1.8124 -0.2156 H 0 0 0 0 0 0 -0.6122 1.6893 -1.0133 H 0 0 0 0 0 0 -0.5528 1.8750 0.7354 H 0 0 0 0 0 0 1.3095 1.2643 2.0543 H 0 0 0 0 0 0 2.4278 0.1252 3.8953 H 0 0 0 0 0 0 1.2430 -3.6991 2.2738 H 0 0 0 0 0 0 0.1123 -2.5474 0.4100 H 0 0 0 0 0 0 4.1028 -0.7935 7.2849 H 0 0 0 0 0 0 4.5945 -2.2542 8.0752 H 0 0 0 0 0 0 3.9252 -6.1972 6.0713 H 0 0 0 0 0 0 3.0315 -6.2666 4.5890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC00004396 > -206.526 > 0.000121337 > 1 > ZINC00004396-2 $$$$ ZINC00004965 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2163 0.9546 -1.0542 C 0 0 0 0 0 0 1.2163 1.8230 -0.8648 N 0 0 0 0 0 0 0.0726 1.4013 -0.2871 C 0 0 0 0 0 0 -0.0413 0.0468 0.1046 C 0 0 0 0 0 0 1.0986 -0.7570 -0.1628 C 0 0 0 0 0 0 2.2624 -0.3452 -0.7452 N 0 0 0 0 0 0 0.7649 -2.0205 0.2928 N 0 0 0 0 0 0 -0.5125 -1.8950 0.8006 C 0 0 0 0 0 0 -1.0405 -0.7021 0.7116 N 0 0 0 0 0 0 1.5877 -3.1955 0.2583 C 0 0 1 0 0 0 2.5254 -2.9083 0.7415 H 0 0 0 0 0 0 1.1139 -4.5509 0.8032 C 0 0 0 0 0 0 1.9989 -5.2198 -0.2570 C 0 0 2 0 0 0 3.0182 -5.2993 0.1278 H 0 0 0 0 0 0 1.8693 -3.9193 -1.0706 C 0 0 2 0 0 0 0.9444 -3.9523 -1.6513 H 0 0 0 0 0 0 3.0264 -3.4668 -1.9505 C 0 0 0 0 0 0 3.1908 -4.4030 -2.9974 O 0 0 0 0 0 0 1.5645 -6.5318 -0.8910 C 0 0 0 0 0 0 1.5628 -7.5329 0.1047 O 0 0 0 0 0 0 -0.9061 2.2918 -0.1091 N 0 0 0 0 0 0 3.1046 1.3611 -1.5185 H 0 0 0 0 0 0 -1.0496 -2.7214 1.2447 H 0 0 0 0 0 0 1.4052 -4.7662 1.8318 H 0 0 0 0 0 0 0.0555 -4.7549 0.6361 H 0 0 0 0 0 0 2.8255 -2.4832 -2.3767 H 0 0 0 0 0 0 3.9510 -3.3870 -1.3772 H 0 0 0 0 0 0 3.8876 -4.1009 -3.5613 H 0 0 0 0 0 0 0.5693 -6.4494 -1.3297 H 0 0 0 0 0 0 2.2475 -6.8145 -1.6937 H 0 0 0 0 0 0 1.3594 -8.3615 -0.3023 H 0 0 0 0 0 0 -1.7625 1.9804 0.3252 H 0 0 0 0 0 0 -0.7722 3.2450 -0.4037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00004965 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > -3.26642 > 8.56523e-05 > 1 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > ZINC00004965-3 $$$$ ZINC00007039 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -4.0936 -0.2866 0.2531 C 0 0 0 0 0 0 -5.0823 0.6144 0.2637 N 0 0 0 0 0 0 -4.7844 1.9248 0.1534 C 0 0 0 0 0 0 -3.4302 2.3156 0.0292 C 0 0 0 0 0 0 -2.4883 1.2512 0.0324 C 0 0 0 0 0 0 -2.7782 -0.0782 0.1450 N 0 0 0 0 0 0 -1.2512 1.8654 -0.0915 N 0 0 0 0 0 0 -1.5272 3.2173 -0.1735 C 0 0 0 0 0 0 -2.7909 3.5410 -0.0995 N 0 0 0 0 0 0 -0.0243 1.1745 -0.1327 C 0 0 0 0 0 0 1.1468 1.8288 -0.0699 C 0 0 0 0 0 0 2.6185 1.7336 -0.0909 C 0 0 0 0 0 0 1.8676 3.1113 0.0466 C 0 0 2 0 0 0 1.8870 3.7716 -0.8189 H 0 0 0 0 0 0 1.8122 3.8285 1.3804 C 0 0 0 0 0 0 2.6969 4.9260 1.3467 O 0 0 0 0 0 0 -5.7927 2.7999 0.1666 N 0 0 0 0 0 0 -4.4002 -1.3199 0.3447 H 0 0 0 0 0 0 -0.7650 3.9717 -0.3066 H 0 0 0 0 0 0 -0.1076 0.1006 -0.2151 H 0 0 0 0 0 0 3.1547 1.3760 0.7856 H 0 0 0 0 0 0 3.1373 1.5548 -1.0303 H 0 0 0 0 0 0 0.7989 4.1827 1.5720 H 0 0 0 0 0 0 2.0847 3.1473 2.1883 H 0 0 0 0 0 0 2.7187 5.3346 2.2001 H 0 0 0 0 0 0 -5.5764 3.7818 0.0785 H 0 0 0 0 0 0 -6.7387 2.4667 0.2531 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00007039 > 13_S_15_11_12_14 > 10.4505 > 0.000103396 > 1 > 13_S_15_11_12_14 > 13_S_15_11_12_14 > ZINC00007039-4 $$$$ ZINC00008340 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.8098 2.3875 -2.4571 C 0 0 0 0 0 0 -5.3941 1.4186 -3.1716 N 0 0 0 0 0 0 -4.7526 0.2454 -3.3502 C 0 0 0 0 0 0 -3.4737 0.0674 -2.7721 C 0 0 0 0 0 0 -2.9843 1.1799 -2.0381 C 0 0 0 0 0 0 -3.6198 2.3712 -1.8479 N 0 0 0 0 0 0 -1.7516 0.7806 -1.5550 N 0 0 0 0 0 0 -1.5636 -0.4932 -2.0512 C 0 0 0 0 0 0 -2.5546 -0.9736 -2.7559 N 0 0 0 0 0 0 -0.8137 1.5742 -0.7775 C 0 0 2 0 0 0 -0.2379 2.2712 -1.3837 H 0 0 0 0 0 0 -0.1752 0.8517 0.3839 C 0 0 0 0 0 0 -1.2211 1.9178 0.6523 C 0 0 0 0 0 0 -2.5718 1.4924 1.2380 C 0 0 0 0 0 0 -2.4863 1.2948 2.6407 O 0 0 0 0 0 0 -0.7837 3.2747 1.1915 C 0 0 0 0 0 0 -0.3576 3.1287 2.5278 O 0 0 0 0 0 0 -5.3608 -0.6996 -4.0708 N 0 0 0 0 0 0 -5.3774 3.3035 -2.3602 H 0 0 0 0 0 0 -0.6619 -1.0620 -1.8675 H 0 0 0 0 0 0 -0.4616 -0.1765 0.5950 H 0 0 0 0 0 0 0.8536 1.1022 0.6357 H 0 0 0 0 0 0 -3.3246 2.2488 1.0106 H 0 0 0 0 0 0 -2.9069 0.5591 0.7850 H 0 0 0 0 0 0 -3.3275 0.9913 2.9544 H 0 0 0 0 0 0 0.0354 3.6808 0.5971 H 0 0 0 0 0 0 -1.6125 3.9817 1.1349 H 0 0 0 0 0 0 -0.9794 2.5233 2.9308 H 0 0 0 0 0 0 -4.8817 -1.5764 -4.2151 H 0 0 0 0 0 0 -6.2676 -0.5162 -4.4682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00008340 > 10_R_7_13_12_11 > 14.6231 > 9.94146e-05 > 1 > 10_R_7_13_12_11 > 10_R_7_13_12_11 > ZINC00008340-5 $$$$ ZINC00010467 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.1458 0.1375 -1.2310 C 0 0 0 0 0 0 -2.2152 1.3795 -0.5454 O 0 0 0 0 0 0 -1.0348 1.9370 -0.0987 C 0 0 0 0 0 0 0.2395 1.3307 -0.2243 C 0 0 0 0 0 0 1.3953 1.9846 0.2564 C 0 0 0 0 0 0 1.2800 3.2475 0.8732 C 0 0 0 0 0 0 0.0172 3.8537 1.0063 C 0 0 0 0 0 0 -1.1281 3.1980 0.5211 C 0 0 0 0 0 0 -2.3544 3.7745 0.6397 O 0 0 0 0 0 0 2.7613 1.3368 0.1020 C 0 0 0 0 0 0 3.0318 0.8408 -1.3106 C 0 0 0 0 0 0 3.2106 -0.5281 -1.5767 C 0 0 0 0 0 0 3.4633 -0.9910 -2.8131 N 0 0 0 0 0 0 3.5411 -0.0821 -3.7638 C 0 0 0 0 0 0 3.4066 1.2276 -3.6486 N 0 0 0 0 0 0 3.1489 1.6904 -2.4206 C 0 0 0 0 0 0 3.0120 3.0130 -2.3202 N 0 0 0 0 0 0 3.7918 -0.5522 -5.0115 N 0 0 0 0 0 0 -1.5275 0.2099 -2.1270 H 0 0 0 0 0 0 -1.7574 -0.6522 -0.5865 H 0 0 0 0 0 0 -3.1470 -0.1572 -1.5453 H 0 0 0 0 0 0 0.3534 0.3658 -0.6930 H 0 0 0 0 0 0 2.1551 3.7584 1.2488 H 0 0 0 0 0 0 -0.0762 4.8205 1.4792 H 0 0 0 0 0 0 -2.9945 3.1879 0.2594 H 0 0 0 0 0 0 3.5468 2.0442 0.3725 H 0 0 0 0 0 0 2.8355 0.5104 0.8100 H 0 0 0 0 0 0 3.1474 -1.2644 -0.7891 H 0 0 0 0 0 0 2.4382 3.3500 -1.5619 H 0 0 0 0 0 0 2.8925 3.4960 -3.1965 H 0 0 0 0 0 0 4.1453 -1.4918 -5.0712 H 0 0 0 0 0 0 4.1047 0.1246 -5.6867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00010467 > -152.442 > 6.8786e-05 > 1 > ZINC00010467-6 $$$$ ZINC00010467 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.3405 0.1613 -0.9450 C 0 0 0 0 0 0 -2.2352 1.5327 -0.5898 O 0 0 0 0 0 0 -1.0171 1.9992 -0.1448 C 0 0 0 0 0 0 0.1952 1.2689 -0.2097 C 0 0 0 0 0 0 1.3990 1.8404 0.2590 C 0 0 0 0 0 0 1.3929 3.1363 0.8167 C 0 0 0 0 0 0 0.1934 3.8678 0.8760 C 0 0 0 0 0 0 -0.9979 3.3017 0.3899 C 0 0 0 0 0 0 -2.1547 4.0135 0.4299 O 0 0 0 0 0 0 2.7054 1.0788 0.1281 C 0 0 0 0 0 0 3.0854 0.7597 -1.3175 C 0 0 0 0 0 0 3.5499 -0.5235 -1.6433 C 0 0 0 0 0 0 3.8519 0.0701 -3.8320 C 0 0 0 0 0 0 3.4299 1.3081 -3.6146 N 0 3 0 0 0 0 3.0377 1.6849 -2.3794 C 0 0 0 0 0 0 2.6185 2.9497 -2.2248 N 0 0 0 0 0 0 4.2341 -0.2861 -5.0841 N 0 0 0 0 0 0 -1.7464 -0.0679 -1.8303 H 0 0 0 0 0 0 -2.0345 -0.4897 -0.1247 H 0 0 0 0 0 0 -3.3798 -0.0711 -1.1782 H 0 0 0 0 0 0 0.2158 0.2718 -0.6228 H 0 0 0 0 0 0 2.2979 3.5821 1.2075 H 0 0 0 0 0 0 0.1779 4.8619 1.3019 H 0 0 0 0 0 0 -2.8796 3.4756 0.1379 H 0 0 0 0 0 0 3.5195 1.6436 0.5862 H 0 0 0 0 0 0 2.6167 0.1569 0.7062 H 0 0 0 0 0 0 3.6320 -1.3035 -0.9002 H 0 0 0 0 0 0 2.1252 3.1910 -1.3720 H 0 0 0 0 0 0 2.4122 3.5499 -3.0081 H 0 0 0 0 0 0 4.5859 -1.2223 -5.2385 H 0 0 0 0 0 0 4.2770 0.3636 -5.8533 H 0 0 0 0 0 0 3.9164 -0.8455 -2.8896 N 0 0 0 0 0 0 3.4141 1.9620 -4.3960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 27 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 32 2 0 0 0 14 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M CHG 1 14 1 M END > ZINC00010467 > -121.934 > 4.33354e-05 > 1 > ZINC00010467-7 $$$$ ZINC00022747 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.9531 5.7696 -4.9025 C 0 0 0 0 0 0 -4.2782 5.6620 -6.1289 C 0 0 0 0 0 0 -2.9529 5.1915 -6.1575 C 0 0 0 0 0 0 -2.2759 4.8232 -4.9703 C 0 0 0 0 0 0 -2.9718 4.9235 -3.7247 C 0 0 0 0 0 0 -4.3032 5.4015 -3.7113 C 0 0 0 0 0 0 -2.3543 4.5218 -2.3795 C 0 0 0 0 0 0 -2.0088 3.0422 -2.2160 C 0 0 0 0 0 0 -1.1051 2.6898 -1.0491 C 0 0 0 0 0 0 -0.6966 3.5375 -0.2472 O 0 0 0 0 0 0 -0.7983 1.3699 -0.9698 N 0 0 0 0 0 0 -1.3043 0.4145 -1.8756 C 0 0 0 0 0 0 -2.0908 0.7296 -2.8622 N 0 0 0 0 0 0 -2.4565 2.1511 -3.0266 N 0 0 0 0 0 0 -0.9022 -0.8754 -1.6227 N 0 0 0 0 0 0 0.0738 0.9653 0.0569 N 0 0 0 0 0 0 -0.8773 4.3476 -5.0865 N 0 3 0 0 0 0 -0.5540 3.7690 -6.1190 O 0 0 0 0 0 0 -0.0898 4.5859 -4.1763 O 0 5 0 0 0 0 -5.9725 6.1277 -4.8752 H 0 0 0 0 0 0 -4.7754 5.9378 -7.0479 H 0 0 0 0 0 0 -2.4433 5.1136 -7.1073 H 0 0 0 0 0 0 -4.8458 5.4809 -2.7801 H 0 0 0 0 0 0 -3.0369 4.7853 -1.5715 H 0 0 0 0 0 0 -1.4670 5.1299 -2.2022 H 0 0 0 0 0 0 -0.3587 -1.1150 -0.8084 H 0 0 0 0 0 0 -1.2107 -1.6601 -2.1741 H 0 0 0 0 0 0 1.0128 0.9058 -0.3310 H 0 0 0 0 0 0 0.0829 1.7121 0.7522 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00022747 > 38.338 > 5.59322e-05 > 1 > ZINC00022747-8 $$$$ ZINC00022831 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.2265 -0.7017 0.0461 C 0 0 0 0 0 0 2.4155 0.0512 0.0352 C 0 0 0 0 0 0 2.3968 1.4555 -0.0261 C 0 0 0 0 0 0 1.1652 2.1456 -0.0671 C 0 0 0 0 0 0 -0.0307 1.3987 -0.0446 C 0 0 0 0 0 0 -0.0005 -0.0114 -0.0065 C 0 0 0 0 0 0 -1.1792 -0.6933 -0.0523 O 0 0 0 0 0 0 -1.2408 2.0263 -0.0298 O 0 0 0 0 0 0 3.8064 1.9456 -0.0280 C 0 0 0 0 0 0 4.2989 3.1215 -0.0701 N 0 0 0 0 0 0 3.2759 4.1134 -0.1250 O 0 0 0 0 0 0 4.6326 0.7263 0.0339 C 0 0 0 0 0 0 3.8026 -0.4001 0.0724 C 0 0 0 0 0 0 4.3421 -1.6989 0.1301 C 0 0 0 0 0 0 5.7461 -1.8362 0.1475 C 0 0 0 0 0 0 6.5835 -0.6984 0.1320 C 0 0 0 0 0 0 6.0345 0.5988 0.0623 C 0 0 0 0 0 0 7.9321 -0.8768 0.2151 O 0 0 0 0 0 0 6.3210 -3.0715 0.1492 O 0 0 0 0 0 0 1.2511 -1.7808 0.0791 H 0 0 0 0 0 0 1.1204 3.2225 -0.1010 H 0 0 0 0 0 0 -1.8113 -0.2189 -0.5734 H 0 0 0 0 0 0 -1.8418 1.5798 0.5488 H 0 0 0 0 0 0 3.7771 4.9164 -0.1624 H 0 0 0 0 0 0 3.7016 -2.5682 0.1461 H 0 0 0 0 0 0 6.6673 1.4742 0.0456 H 0 0 0 0 0 0 8.1395 -1.5937 0.7970 H 0 0 0 0 0 0 7.1267 -3.0614 -0.3476 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00022831 > 11.314 > 0.000181095 > 1 > ZINC00022831-9 $$$$ ZINC00023800 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -6.9146 -3.6318 1.5300 C 0 0 0 0 0 0 -5.6644 -2.7561 1.3863 C 0 0 2 0 0 0 -5.9280 -1.7140 1.5724 H 0 0 0 0 0 0 -4.9680 -2.9072 0.0151 C 0 0 2 0 0 0 -4.7923 -3.9689 -0.1712 H 0 0 0 0 0 0 -3.6227 -2.1934 -0.0140 C 0 0 0 0 0 0 -2.4450 -2.9114 -0.2969 C 0 0 0 0 0 0 -1.2182 -2.2301 -0.2845 C 0 0 0 0 0 0 -1.2020 -0.8527 0.0015 C 0 0 0 0 0 0 -2.3348 -0.1556 0.2719 N 0 0 0 0 0 0 -3.5076 -0.8152 0.2530 C 0 0 0 0 0 0 0.0985 -0.0935 0.0188 C 0 0 0 0 0 0 1.1891 -0.6158 -0.1905 O 0 0 0 0 0 0 -0.0377 1.1980 0.2813 N 0 0 0 0 0 0 -5.8271 -2.4585 -1.0088 O 0 0 0 0 0 0 -4.7470 -3.1601 2.3767 O 0 0 0 0 0 0 -6.6789 -4.6863 1.3837 H 0 0 0 0 0 0 -7.3572 -3.5243 2.5205 H 0 0 0 0 0 0 -7.6746 -3.3591 0.7975 H 0 0 0 0 0 0 -2.4760 -3.9695 -0.5139 H 0 0 0 0 0 0 -0.2934 -2.7498 -0.4960 H 0 0 0 0 0 0 -4.3835 -0.2226 0.4722 H 0 0 0 0 0 0 0.7544 1.8122 0.3194 H 0 0 0 0 0 0 -0.9988 1.4790 0.4314 H 0 0 0 0 0 0 -6.1532 -1.5997 -0.7911 H 0 0 0 0 0 0 -3.8975 -2.8140 2.1342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC00023800 > 2_R_16_4_1_3 > 4_S_15_2_6_5 > -68.4292 > 9.46089e-05 > 1 > 2_R_16_4_1_3 > 4_S_15_2_6_5 > 2_R_16_4_1_3 > 4_S_15_2_6_5 > ZINC00023800-10 $$$$ ZINC00032152 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -4.5299 2.7353 6.8197 C 0 0 0 0 0 0 -4.1102 2.3176 5.4170 C 0 0 0 0 0 0 -4.9090 1.7145 4.7066 O 0 0 0 0 0 0 -2.8651 2.6669 5.0498 N 0 0 0 0 0 0 -2.1871 2.4221 3.8241 C 0 0 0 0 0 0 -2.5658 1.4102 2.9059 C 0 0 0 0 0 0 -1.8318 1.2155 1.7188 C 0 0 0 0 0 0 -0.7113 2.0225 1.4489 C 0 0 0 0 0 0 -0.3209 3.0262 2.3551 C 0 0 0 0 0 0 -1.0551 3.2196 3.5423 C 0 0 0 0 0 0 0.2125 1.7827 -0.0689 S 0 0 0 0 0 0 0.8247 0.4481 -0.0551 O 0 0 0 0 0 0 1.0201 2.9845 -0.3247 O 0 0 0 0 0 0 -1.0040 1.7552 -1.2778 N 0 0 1 0 0 0 -1.7210 2.9229 -1.6269 N 0 0 0 0 0 0 -4.5243 3.8210 6.9146 H 0 0 0 0 0 0 -5.5393 2.3820 7.0334 H 0 0 0 0 0 0 -3.8580 2.3099 7.5650 H 0 0 0 0 0 0 -2.3603 3.2188 5.7243 H 0 0 0 0 0 0 -3.4123 0.7657 3.0917 H 0 0 0 0 0 0 -2.1207 0.4495 1.0143 H 0 0 0 0 0 0 0.5403 3.6401 2.1341 H 0 0 0 0 0 0 -0.7424 3.9930 4.2288 H 0 0 0 0 0 0 -0.6418 1.2731 -2.1004 H 0 0 0 0 0 0 -1.2801 3.7322 -1.1882 H 0 0 0 0 0 0 -1.6982 3.0691 -2.6347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC00032152 > 4.24395 > 0.00013425 > 1 > 14_R_11_15_24 > 14_R_11_15_24 > ZINC00032152-11 $$$$ ZINC00033068 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.0447 -2.7449 0.2697 C 0 0 0 0 0 0 1.2087 -2.0576 -0.1214 C 0 0 0 0 0 0 1.1422 -0.6861 -0.4359 C 0 0 0 0 0 0 -0.0851 0.0116 -0.3603 C 0 0 0 0 0 0 -1.2499 -0.6739 0.0669 C 0 0 0 0 0 0 -1.1794 -2.0543 0.3632 C 0 0 0 0 0 0 -2.5289 0.0264 0.2368 C 0 0 0 0 0 0 -2.5178 1.1189 0.9986 N 0 0 0 0 0 0 -3.7123 1.6576 1.1098 C 0 0 0 0 0 0 -4.8533 1.2516 0.5904 N 0 0 0 0 0 0 -4.6942 0.1446 -0.1063 C 0 0 0 0 0 0 -3.5925 -0.5359 -0.3348 N 0 0 0 0 0 0 -5.8207 -0.3680 -0.6672 N 0 0 0 0 0 0 -3.7725 2.7864 1.8635 N 0 0 0 0 0 0 -0.1357 1.4259 -0.7610 N 0 3 0 0 0 0 0.7498 2.1643 -0.3428 O 0 0 0 0 0 0 -1.0103 1.7729 -1.5492 O 0 5 0 0 0 0 0.0905 -3.7991 0.5051 H 0 0 0 0 0 0 2.1508 -2.5835 -0.1889 H 0 0 0 0 0 0 2.0329 -0.1622 -0.7531 H 0 0 0 0 0 0 -2.0733 -2.5753 0.6764 H 0 0 0 0 0 0 -5.6939 -1.0522 -1.3937 H 0 0 0 0 0 0 -6.6204 0.2413 -0.7095 H 0 0 0 0 0 0 -4.6041 3.3453 1.7706 H 0 0 0 0 0 0 -2.8995 3.2494 2.0536 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00033068 > -221.569 > 0.000169486 > 1 > ZINC00033068-12 $$$$ ZINC00033920 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -6.2250 2.9485 0.8761 C 0 0 0 0 0 0 -7.5650 3.3728 0.9598 C 0 0 0 0 0 0 -8.5877 2.5839 0.3993 C 0 0 0 0 0 0 -8.2688 1.3726 -0.2404 C 0 0 0 0 0 0 -6.9289 0.9488 -0.3234 C 0 0 0 0 0 0 -5.8963 1.7379 0.2260 C 0 0 0 0 0 0 -4.6268 1.2932 0.1474 N 0 0 0 0 0 0 -3.4058 1.8722 -0.1174 C 0 0 0 0 0 0 -2.4162 1.0017 -0.2212 N 0 0 0 0 0 0 -1.2692 1.5983 -0.4859 C 0 0 0 0 0 0 -1.0231 2.8816 -0.6373 N 0 0 0 0 0 0 -2.8544 5.2997 -0.5441 H 0 0 0 0 0 0 -2.1233 3.6040 -0.5044 C 0 0 0 0 0 0 -1.9915 4.9369 -0.6504 O 0 0 0 0 0 0 -3.3493 3.1921 -0.2435 N 0 0 0 0 0 0 -0.1937 0.7753 -0.6167 N 0 0 0 0 0 0 -9.8888 2.9818 0.4730 O 0 0 0 0 0 0 -5.4525 3.5600 1.3184 H 0 0 0 0 0 0 -7.7928 4.3027 1.4585 H 0 0 0 0 0 0 -9.0538 0.7666 -0.6684 H 0 0 0 0 0 0 -6.7066 0.0160 -0.8203 H 0 0 0 0 0 0 -4.5461 0.2909 0.1017 H 0 0 0 0 0 0 -0.2901 -0.1701 -0.2866 H 0 0 0 0 0 0 0.7153 1.2080 -0.6075 H 0 0 0 0 0 0 -10.0122 3.8071 0.9154 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC00033920 > -226.928 > 8.67822e-05 > 1 > ZINC00033920-13 $$$$ ZINC00033922 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9941 7.7710 -0.0272 C 0 0 0 0 0 0 -1.2539 6.2997 0.3009 C 0 0 0 0 0 0 -0.1750 5.5310 -0.2105 O 0 0 0 0 0 0 -0.2068 4.1645 -0.0382 C 0 0 0 0 0 0 0.8671 3.4296 -0.5767 C 0 0 0 0 0 0 0.9202 2.0285 -0.4495 C 0 0 0 0 0 0 -0.1070 1.3355 0.2201 C 0 0 0 0 0 0 -1.1851 2.0658 0.7658 C 0 0 0 0 0 0 -1.2378 3.4672 0.6380 C 0 0 0 0 0 0 -0.0231 -0.0048 0.3323 N 0 0 0 0 0 0 -1.1705 -0.7770 0.1325 N 0 0 0 0 0 0 -2.0191 -1.2241 1.1236 C 0 0 0 0 0 0 -2.9015 -2.0020 0.5100 C 0 0 0 0 0 0 -2.6055 -2.0621 -0.8341 N 0 0 0 0 0 0 -3.0809 -2.6100 -1.5294 H 0 0 0 0 0 0 -1.5071 -1.3263 -1.0562 C 0 0 0 0 0 0 -0.9063 -1.2038 -2.1196 O 0 0 0 0 0 0 -3.9338 -2.7108 0.9856 O 0 0 0 0 0 0 -1.8948 -0.9051 2.4530 N 0 0 0 0 0 0 -0.0617 8.1117 0.4232 H 0 0 0 0 0 0 -0.9208 7.9224 -1.1043 H 0 0 0 0 0 0 -1.7992 8.4032 0.3471 H 0 0 0 0 0 0 -2.1952 5.9837 -0.1515 H 0 0 0 0 0 0 -1.3328 6.1735 1.3818 H 0 0 0 0 0 0 1.6586 3.9494 -1.0958 H 0 0 0 0 0 0 1.7556 1.4949 -0.8777 H 0 0 0 0 0 0 -1.9826 1.5574 1.2860 H 0 0 0 0 0 0 -2.0821 3.9815 1.0691 H 0 0 0 0 0 0 0.7504 -0.3747 -0.2044 H 0 0 0 0 0 0 -4.3605 -3.1398 0.2625 H 0 0 0 0 0 0 -1.0187 -0.4950 2.7434 H 0 0 0 0 0 0 -2.3680 -1.4752 3.1377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00033922 > 3.10546 > 6.67121e-05 > 1 > ZINC00033922-14 $$$$ ZINC00035751 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.4684 -4.1150 -0.1400 C 0 0 0 0 0 0 -0.0414 -2.6674 -0.0052 C 0 0 0 0 0 0 1.2313 -2.2606 -0.4455 C 0 0 0 0 0 0 1.6270 -0.9177 -0.3111 C 0 0 0 0 0 0 0.7535 0.0399 0.2585 C 0 0 0 0 0 0 -0.5334 -0.3652 0.7066 C 0 0 0 0 0 0 -0.9125 -1.7217 0.5709 C 0 0 0 0 0 0 -1.4924 0.5947 1.2983 N 0 3 0 0 0 0 -2.3505 0.1513 2.0555 O 0 0 0 0 0 0 -1.4158 1.7820 0.9886 O 0 5 0 0 0 0 1.1489 1.3464 0.4278 O 0 0 0 0 0 0 1.9421 1.9308 -0.6019 C 0 0 0 0 0 0 1.6954 3.4420 -0.6332 C 0 0 0 0 0 0 2.4851 4.1848 -1.2161 O 0 0 0 0 0 0 0.5930 3.8998 -0.0225 N 0 0 0 0 0 0 0.3027 5.2638 -0.0036 N 0 0 0 0 0 0 -0.1954 -4.6735 0.7557 H 0 0 0 0 0 0 -1.5475 -4.1932 -0.2770 H 0 0 0 0 0 0 0.0126 -4.5863 -0.9977 H 0 0 0 0 0 0 1.9142 -2.9777 -0.8794 H 0 0 0 0 0 0 2.6183 -0.6374 -0.6353 H 0 0 0 0 0 0 -1.8898 -2.0342 0.9107 H 0 0 0 0 0 0 2.9993 1.7387 -0.4156 H 0 0 0 0 0 0 1.6896 1.5289 -1.5847 H 0 0 0 0 0 0 -0.0283 3.2505 0.4518 H 0 0 0 0 0 0 1.1608 5.7636 -0.2406 H 0 0 0 0 0 0 -0.3786 5.4699 -0.7316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00035751 > 29.4326 > 5.74877e-05 > 1 > ZINC00035751-15 $$$$ ZINC00043862 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.5571 -1.5362 6.5436 C 0 0 0 0 0 0 1.9783 -0.3318 5.9210 O 0 0 0 0 0 0 1.2984 0.0948 4.8005 C 0 0 0 0 0 0 0.2138 -0.6018 4.2128 C 0 0 0 0 0 0 -0.4219 -0.0918 3.0641 C 0 0 0 0 0 0 0.0089 1.1190 2.4846 C 0 0 0 0 0 0 1.0889 1.8187 3.0680 C 0 0 0 0 0 0 1.7240 1.3034 4.2140 C 0 0 0 0 0 0 1.5353 2.9925 2.5330 O 0 0 0 0 0 0 -0.6852 1.6386 1.2361 C 0 0 0 0 0 0 0.0769 1.2553 -0.0464 C 0 0 0 0 0 0 -0.5853 1.7947 -1.3140 C 0 0 0 0 0 0 -1.2839 2.8067 -1.2732 O 0 0 0 0 0 0 -0.3624 1.1211 -2.4498 N 0 0 0 0 0 0 -0.9426 1.5447 -3.6429 N 0 0 0 0 0 0 2.1840 -1.7291 7.4140 H 0 0 0 0 0 0 0.5250 -1.4663 6.8898 H 0 0 0 0 0 0 1.6568 -2.3887 5.8704 H 0 0 0 0 0 0 -0.1494 -1.5313 4.6235 H 0 0 0 0 0 0 -1.2451 -0.6393 2.6291 H 0 0 0 0 0 0 2.5500 1.8431 4.6533 H 0 0 0 0 0 0 0.9873 3.3199 1.8371 H 0 0 0 0 0 0 -0.8017 2.7206 1.3118 H 0 0 0 0 0 0 -1.7000 1.2398 1.1954 H 0 0 0 0 0 0 0.1541 0.1694 -0.1115 H 0 0 0 0 0 0 1.0955 1.6423 -0.0072 H 0 0 0 0 0 0 0.2114 0.2897 -2.4611 H 0 0 0 0 0 0 -1.7766 2.0833 -3.4039 H 0 0 0 0 0 0 -0.3053 2.1856 -4.1126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC00043862 > -3.19104 > 7.44823e-05 > 1 > ZINC00043862-16 $$$$ ZINC00045329 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -6.7336 3.6104 -0.6032 C 0 0 0 0 0 0 -7.3433 2.3447 -0.7053 C 0 0 0 0 0 0 -6.7425 1.2213 -0.1085 C 0 0 0 0 0 0 -5.5314 1.3633 0.5963 C 0 0 0 0 0 0 -4.9219 2.6292 0.6971 C 0 0 0 0 0 0 -5.5119 3.7610 0.0867 C 0 0 0 0 0 0 -4.9043 5.1030 0.1822 C 0 0 0 0 0 0 -3.6631 5.3946 -0.0121 N 0 0 0 0 0 0 -2.8054 4.4399 -0.4620 N 0 0 0 0 0 0 -1.4861 4.5933 -0.6447 C 0 0 0 0 0 0 -0.8764 5.6413 -0.4233 O 0 0 0 0 0 0 -0.8000 3.3456 -1.1522 C 0 0 0 0 0 0 0.5371 3.3154 -1.4466 N 0 0 0 0 0 0 0.6465 2.0616 -1.8342 C 0 0 0 0 0 0 -0.4969 1.3789 -1.7841 N 0 0 0 0 0 0 -0.6520 0.4131 -2.0332 H 0 0 0 0 0 0 -1.4737 2.2001 -1.3327 N 0 0 0 0 0 0 1.8162 1.4764 -2.2573 N 0 0 0 0 0 0 -7.3441 0.0036 -0.2144 O 0 0 0 0 0 0 -7.2070 4.4640 -1.0672 H 0 0 0 0 0 0 -8.2750 2.2355 -1.2416 H 0 0 0 0 0 0 -5.0633 0.5120 1.0683 H 0 0 0 0 0 0 -4.0036 2.7287 1.2587 H 0 0 0 0 0 0 -5.5766 5.9245 0.4325 H 0 0 0 0 0 0 -3.1878 3.5312 -0.6878 H 0 0 0 0 0 0 1.8910 0.5198 -2.5626 H 0 0 0 0 0 0 2.6560 2.0370 -2.2835 H 0 0 0 0 0 0 -6.8900 -0.6930 0.2337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00045329 > 16.064 > 4.52876e-05 > 1 > ZINC00045329-17 $$$$ ZINC00048545 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.3570 9.2138 -0.6709 C 0 0 0 0 0 0 4.4319 8.3199 -0.0692 O 0 0 0 0 0 0 4.7536 6.9817 -0.0266 C 0 0 0 0 0 0 3.8137 6.1193 0.5702 C 0 0 0 0 0 0 4.0568 4.7354 0.6577 C 0 0 0 0 0 0 5.2485 4.1847 0.1346 C 0 0 0 0 0 0 6.2002 5.0470 -0.4479 C 0 0 0 0 0 0 5.9566 6.4322 -0.5341 C 0 0 0 0 0 0 5.5450 2.7398 0.2097 C 0 0 0 0 0 0 4.7357 1.7753 -0.0712 N 0 0 0 0 0 0 3.5083 2.0501 -0.5839 N 0 0 0 0 0 0 2.5670 1.1445 -0.8730 C 0 0 0 0 0 0 2.6787 -0.0754 -0.7408 O 0 0 0 0 0 0 1.3150 1.7590 -1.3873 C 0 0 0 0 0 0 0.2839 0.9858 -1.7265 N 0 0 0 0 0 0 0.2634 -0.0239 -1.6687 H 0 0 0 0 0 0 -0.7391 1.7589 -2.1563 N 0 0 0 0 0 0 -0.2198 2.9718 -2.0304 C 0 0 0 0 0 0 1.0543 3.0555 -1.5647 N 0 0 0 0 0 0 -0.9241 4.1175 -2.3588 N 0 0 0 0 0 0 6.3109 9.2161 -0.1419 H 0 0 0 0 0 0 5.5249 8.9674 -1.7202 H 0 0 0 0 0 0 4.9562 10.2266 -0.6308 H 0 0 0 0 0 0 2.8966 6.5280 0.9697 H 0 0 0 0 0 0 3.3245 4.1042 1.1411 H 0 0 0 0 0 0 7.1235 4.6480 -0.8435 H 0 0 0 0 0 0 6.7099 7.0523 -0.9953 H 0 0 0 0 0 0 6.5540 2.4678 0.5220 H 0 0 0 0 0 0 3.2775 3.0211 -0.7563 H 0 0 0 0 0 0 -0.4084 4.9771 -2.4483 H 0 0 0 0 0 0 -1.7754 4.0033 -2.8847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00048545 > -23.6667 > 6.42641e-05 > 1 > ZINC00048545-18 $$$$ ZINC00050549 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -1.0094 5.5080 0.9594 C 0 0 0 0 0 0 -1.0724 6.7833 1.5563 C 0 0 0 0 0 0 0.1082 7.4517 1.9566 C 0 0 0 0 0 0 1.3532 6.8155 1.7421 C 0 0 0 0 0 0 1.4149 5.5403 1.1451 C 0 0 0 0 0 0 0.2339 4.8719 0.7620 C 0 0 0 0 0 0 0.3114 3.5441 0.1184 C 0 0 0 0 0 0 0.1252 2.3807 0.6142 N 0 0 0 0 0 0 -0.1480 2.0778 2.0336 C 0 0 0 0 0 0 0.8985 2.7190 3.0032 C 0 0 0 0 0 0 2.2385 2.6018 2.5398 O 0 0 0 0 0 0 -1.5995 2.5128 2.3957 C 0 0 0 0 0 0 -2.4390 2.3191 1.2718 O 0 0 0 0 0 0 -0.0384 0.5308 2.1428 C 0 0 0 0 0 0 -0.2903 0.0280 3.4468 O 0 0 0 0 0 0 0.0427 8.7878 2.5847 N 0 3 0 0 0 0 1.0952 9.3207 2.9214 O 0 0 0 0 0 0 -1.0610 9.2996 2.7428 O 0 5 0 0 0 0 -1.9233 5.0143 0.6563 H 0 0 0 0 0 0 -2.0355 7.2510 1.7051 H 0 0 0 0 0 0 2.2694 7.3074 2.0365 H 0 0 0 0 0 0 2.3737 5.0630 0.9929 H 0 0 0 0 0 0 0.5602 3.5966 -0.9448 H 0 0 0 0 0 0 0.6831 3.7724 3.1765 H 0 0 0 0 0 0 0.8284 2.2564 3.9885 H 0 0 0 0 0 0 2.8221 2.7216 3.2733 H 0 0 0 0 0 0 -1.9897 1.9609 3.2519 H 0 0 0 0 0 0 -1.6360 3.5625 2.6810 H 0 0 0 0 0 0 -1.8283 2.1859 0.5519 H 0 0 0 0 0 0 -0.7398 0.0567 1.4543 H 0 0 0 0 0 0 0.9587 0.2083 1.8375 H 0 0 0 0 0 0 -0.2409 -0.9161 3.4127 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00050549 > 47.5463 > 8.73505e-05 > 1 > ZINC00050549-19 $$$$ ZINC00050812 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -3.1965 3.1838 4.8380 C 0 0 0 0 0 0 -2.3643 2.7589 3.6456 C 0 0 0 0 0 0 -2.9032 1.8720 2.6885 C 0 0 0 0 0 0 -2.1265 1.4707 1.5831 C 0 0 0 0 0 0 -0.8119 1.9540 1.4424 C 0 0 0 0 0 0 -0.2680 2.8410 2.3914 C 0 0 0 0 0 0 -1.0460 3.2414 3.4964 C 0 0 0 0 0 0 0.1520 1.4642 0.0149 S 0 0 0 0 0 0 0.2765 0.0015 0.0037 O 0 0 0 0 0 0 1.3360 2.3306 -0.0769 O 0 0 0 0 0 0 -0.8716 1.8783 -1.2859 N 0 0 1 0 0 0 -1.0345 3.2906 -1.6180 C 0 0 0 0 0 0 -1.6527 3.4887 -2.9970 C 0 0 0 0 0 0 -1.5222 2.6131 -3.8530 O 0 0 0 0 0 0 -2.3246 4.6255 -3.2190 N 0 0 0 0 0 0 -2.9018 4.8709 -4.4639 N 0 0 0 0 0 0 -3.0467 2.4913 5.6668 H 0 0 0 0 0 0 -2.9187 4.1839 5.1721 H 0 0 0 0 0 0 -4.2581 3.1962 4.5892 H 0 0 0 0 0 0 -3.9096 1.4937 2.7986 H 0 0 0 0 0 0 -2.5237 0.7925 0.8414 H 0 0 0 0 0 0 0.7418 3.2051 2.2679 H 0 0 0 0 0 0 -0.6250 3.9164 4.2281 H 0 0 0 0 0 0 -0.5999 1.3616 -2.1246 H 0 0 0 0 0 0 -1.6404 3.7720 -0.8502 H 0 0 0 0 0 0 -0.0593 3.7794 -1.6215 H 0 0 0 0 0 0 -2.4095 5.3312 -2.5016 H 0 0 0 0 0 0 -2.3590 4.3607 -5.1624 H 0 0 0 0 0 0 -3.8400 4.4743 -4.4787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00050812 > -26.4651 > 9.03529e-05 > 1 > 11_R_8_12_24 > 11_R_8_12_24 > ZINC00050812-20 $$$$ ZINC00051582 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.1672 1.5649 0.3496 C 0 0 0 0 0 0 0.0988 0.9476 0.3443 C 0 0 0 0 0 0 1.2747 1.6945 0.0911 C 0 0 0 0 0 0 1.1547 3.0942 -0.1219 C 0 0 0 0 0 0 -0.1163 3.7022 -0.1190 C 0 0 0 0 0 0 -1.2869 2.9545 0.1107 C 0 0 0 0 0 0 -2.4814 3.6414 0.0945 O 0 0 0 0 0 0 -3.6882 2.9121 0.2768 C 0 0 0 0 0 0 -4.8784 3.8861 0.2160 C 0 0 1 0 0 0 -4.6605 4.7090 -0.4673 H 0 0 0 0 0 0 -6.1929 3.2117 -0.2069 C 0 0 0 0 0 0 -7.2565 4.1379 -0.0286 O 0 0 0 0 0 0 -5.1625 4.3998 1.4969 O 0 0 0 0 0 0 2.2440 3.8940 -0.3329 O 0 0 0 0 0 0 2.6179 1.0089 0.0893 C 0 0 0 0 0 0 3.6453 1.6140 0.4036 O 0 0 0 0 0 0 2.6337 -0.2590 -0.3466 N 0 0 0 0 0 0 3.8296 -0.9720 -0.4273 N 0 0 0 0 0 0 -2.0318 0.9504 0.5482 H 0 0 0 0 0 0 0.1523 -0.1110 0.5506 H 0 0 0 0 0 0 -0.1956 4.7664 -0.2881 H 0 0 0 0 0 0 -3.7729 2.1868 -0.5340 H 0 0 0 0 0 0 -3.6909 2.3626 1.2198 H 0 0 0 0 0 0 -6.1430 2.8957 -1.2502 H 0 0 0 0 0 0 -6.3839 2.3216 0.3957 H 0 0 0 0 0 0 -8.0650 3.7356 -0.3132 H 0 0 0 0 0 0 -6.0505 4.7341 1.4059 H 0 0 0 0 0 0 3.0576 3.4447 -0.1226 H 0 0 0 0 0 0 1.7833 -0.6974 -0.6677 H 0 0 0 0 0 0 4.5716 -0.3115 -0.6625 H 0 0 0 0 0 0 4.0537 -1.3466 0.4932 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00051582 > 9_R_13_8_11_10 > 30.6341 > 7.66871e-05 > 1 > 9_R_13_8_11_10 > 9_R_13_8_11_10 > ZINC00051582-21 $$$$ ZINC00051583 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.4106 -1.3404 0.0195 C 0 0 0 0 0 0 -2.2378 -0.5698 0.1397 C 0 0 0 0 0 0 -2.2979 0.8418 0.2260 C 0 0 0 0 0 0 -3.5734 1.4675 0.2265 C 0 0 0 0 0 0 -4.7405 0.6893 0.0948 C 0 0 0 0 0 0 -4.6789 -0.7134 -0.0113 C 0 0 0 0 0 0 -5.8760 -1.3849 -0.1324 O 0 0 0 0 0 0 -5.8582 -2.8062 -0.1655 C 0 0 0 0 0 0 -7.3011 -3.3240 -0.3012 C 0 0 2 0 0 0 -7.9958 -2.6475 0.2001 H 0 0 0 0 0 0 -7.4903 -4.7449 0.2530 C 0 0 0 0 0 0 -8.7851 -5.2057 -0.1108 O 0 0 0 0 0 0 -7.6573 -3.4437 -1.6593 O 0 0 0 0 0 0 -3.7189 2.8216 0.3537 O 0 0 0 0 0 0 -1.0273 1.6431 0.3489 C 0 0 0 0 0 0 -1.0027 2.7132 0.9613 O 0 0 0 0 0 0 0.0383 1.1631 -0.3079 N 0 0 0 0 0 0 1.2576 1.8389 -0.2788 N 0 0 0 0 0 0 -3.3096 -2.4127 -0.0481 H 0 0 0 0 0 0 -1.2882 -1.0830 0.1741 H 0 0 0 0 0 0 -5.7047 1.1768 0.0828 H 0 0 0 0 0 0 -5.2377 -3.1851 -0.9794 H 0 0 0 0 0 0 -5.4327 -3.1625 0.7740 H 0 0 0 0 0 0 -6.7378 -5.4234 -0.1533 H 0 0 0 0 0 0 -7.3827 -4.7498 1.3389 H 0 0 0 0 0 0 -8.9182 -6.0682 0.2565 H 0 0 0 0 0 0 -8.4117 -4.0262 -1.6357 H 0 0 0 0 0 0 -2.9089 3.2400 0.6303 H 0 0 0 0 0 0 -0.0358 0.3133 -0.8476 H 0 0 0 0 0 0 1.3017 2.4786 -1.0704 H 0 0 0 0 0 0 1.2746 2.4124 0.5659 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00051583 > 9_S_13_8_11_10 > 30.3508 > 6.75643e-05 > 1 > 9_S_13_8_11_10 > 9_S_13_8_11_10 > ZINC00051583-22 $$$$ ZINC00055241 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -0.0350 1.0553 -0.0679 C 0 0 0 0 0 0 1.1790 1.7726 -0.0717 C 0 0 0 0 0 0 1.1841 3.1837 0.0068 C 0 0 0 0 0 0 -0.0543 3.8598 0.0891 C 0 0 0 0 0 0 -1.2680 3.1420 0.0927 C 0 0 0 0 0 0 -1.2791 1.7277 0.0143 C 0 0 0 0 0 0 -2.5596 0.9707 0.0182 C 0 0 0 0 0 0 -2.4779 -0.3612 -0.0067 N 0 0 0 0 0 0 -3.6579 -0.9396 -0.0069 C 0 0 0 0 0 0 -4.8510 -0.3837 0.0252 N 0 0 0 0 0 0 -4.7627 0.9296 0.0533 C 0 0 0 0 0 0 -3.6870 1.6845 0.0463 N 0 0 0 0 0 0 -5.9442 1.5999 0.0937 N 0 0 0 0 0 0 -3.6405 -2.2980 -0.0437 N 0 0 0 0 0 0 2.4563 3.9358 0.0029 N 0 3 0 0 0 0 3.5038 3.3009 -0.0687 O 0 0 0 0 0 0 2.4054 5.1597 0.0715 O 0 5 0 0 0 0 -0.0046 -0.0232 -0.1302 H 0 0 0 0 0 0 2.1127 1.2320 -0.1358 H 0 0 0 0 0 0 -0.0775 4.9386 0.1504 H 0 0 0 0 0 0 -2.1980 3.6888 0.1577 H 0 0 0 0 0 0 -5.9188 2.5817 -0.1234 H 0 0 0 0 0 0 -6.7710 1.0733 -0.1338 H 0 0 0 0 0 0 -4.4994 -2.7679 0.1889 H 0 0 0 0 0 0 -2.7671 -2.7486 0.1706 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00055241 > -198 > 7.33138e-05 > 1 > ZINC00055241-23 $$$$ ZINC00056784 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.1252 2.9169 -1.3417 C 0 0 0 0 0 0 -1.8203 3.4017 -2.4676 C 0 0 0 0 0 0 -2.1723 2.5347 -3.5281 C 0 0 0 0 0 0 -1.8123 1.1703 -3.4372 C 0 0 0 0 0 0 -1.1170 0.6836 -2.3125 C 0 0 0 0 0 0 -0.7686 1.5528 -1.2578 C 0 0 0 0 0 0 -0.0206 1.0161 -0.0433 C 0 0 1 0 0 0 0.0497 -0.0701 -0.1233 H 0 0 0 0 0 0 1.4121 1.5927 0.0840 C 0 0 1 0 0 0 1.3916 2.6831 0.1123 H 0 0 0 0 0 0 2.1884 1.0645 1.3048 C 0 0 0 0 0 0 3.5543 1.4498 1.1850 O 0 0 0 0 0 0 2.2119 1.1861 -1.0006 O 0 0 0 0 0 0 -0.7460 1.2921 1.1360 O 0 0 0 0 0 0 -2.9008 3.0450 -4.7081 N 0 3 0 0 0 0 -3.1855 2.2534 -5.6015 O 0 0 0 0 0 0 -3.1911 4.2370 -4.7384 O 0 5 0 0 0 0 -0.8594 3.6033 -0.5514 H 0 0 0 0 0 0 -2.0820 4.4490 -2.5193 H 0 0 0 0 0 0 -2.0676 0.4899 -4.2370 H 0 0 0 0 0 0 -0.8457 -0.3615 -2.2661 H 0 0 0 0 0 0 1.7654 1.4617 2.2290 H 0 0 0 0 0 0 2.1222 -0.0235 1.3633 H 0 0 0 0 0 0 4.0200 1.1548 1.9555 H 0 0 0 0 0 0 3.0965 1.2761 -0.6527 H 0 0 0 0 0 0 -1.0767 2.1742 1.0684 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00056784 > 7_S_14_9_6_8 > 9_R_13_7_11_10 > 22.8331 > 9.95782e-05 > 1 > 7_S_14_9_6_8 > 9_R_13_7_11_10 > 7_S_14_9_6_8 > 9_R_13_7_11_10 > ZINC00056784-24 $$$$ ZINC00056785 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -0.0106 1.0923 0.1919 C 0 0 0 0 0 0 1.2418 1.7382 0.1693 C 0 0 0 0 0 0 1.3283 3.1428 0.0259 C 0 0 0 0 0 0 0.1324 3.8876 -0.0946 C 0 0 0 0 0 0 -1.1202 3.2431 -0.0715 C 0 0 0 0 0 0 -1.2000 1.8413 0.0709 C 0 0 0 0 0 0 -2.5533 1.1417 0.0938 C 0 0 2 0 0 0 -2.4005 0.1164 0.4341 H 0 0 0 0 0 0 -3.2418 1.1457 -1.2923 C 0 0 1 0 0 0 -2.4925 1.0821 -2.0843 H 0 0 0 0 0 0 -4.2465 -0.0017 -1.4888 C 0 0 0 0 0 0 -4.9624 0.2366 -2.6945 O 0 0 0 0 0 0 -4.0114 2.3271 -1.4581 O 0 0 0 0 0 0 -3.4629 1.7688 0.9654 O 0 0 0 0 0 0 2.6424 3.8180 0.0021 N 0 3 0 0 0 0 3.6508 3.1261 0.1054 O 0 0 0 0 0 0 2.6660 5.0384 -0.1233 O 0 5 0 0 0 0 -0.0505 0.0189 0.3083 H 0 0 0 0 0 0 2.1435 1.1504 0.2660 H 0 0 0 0 0 0 0.1724 4.9619 -0.2039 H 0 0 0 0 0 0 -2.0251 3.8274 -0.1643 H 0 0 0 0 0 0 -3.7317 -0.9625 -1.5368 H 0 0 0 0 0 0 -4.9480 -0.0491 -0.6532 H 0 0 0 0 0 0 -5.5886 -0.4633 -2.8215 H 0 0 0 0 0 0 -4.6050 2.0931 -2.1690 H 0 0 0 0 0 0 -3.9066 2.3859 0.3848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00056785 > 7_R_14_9_6_8 > 9_R_13_7_11_10 > 18.2638 > 0.000132057 > 1 > 7_R_14_9_6_8 > 9_R_13_7_11_10 > 7_R_14_9_6_8 > 9_R_13_7_11_10 > ZINC00056785-25 $$$$ ZINC00056786 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 2.2249 5.9714 -1.2947 C 0 0 0 0 0 0 2.0825 7.3730 -1.3026 C 0 0 0 0 0 0 2.1748 8.1134 -0.1014 C 0 0 0 0 0 0 2.4125 7.4188 1.1077 C 0 0 0 0 0 0 2.5546 6.0166 1.1168 C 0 0 0 0 0 0 2.4610 5.2839 -0.0851 C 0 0 0 0 0 0 2.6131 3.7679 -0.0737 C 0 0 1 0 0 0 3.0077 3.4730 0.8998 H 0 0 0 0 0 0 1.2754 3.0398 -0.3490 C 0 0 2 0 0 0 0.4437 3.6109 0.0690 H 0 0 0 0 0 0 1.2157 1.6146 0.2254 C 0 0 0 0 0 0 0.0446 0.9824 -0.2761 O 0 0 0 0 0 0 1.0834 2.8707 -1.7454 O 0 0 0 0 0 0 3.4984 3.3135 -1.0688 O 0 0 0 0 0 0 2.0258 9.5835 -0.1088 N 0 3 0 0 0 0 2.1095 10.1792 0.9609 O 0 0 0 0 0 0 1.8218 10.1411 -1.1826 O 0 5 0 0 0 0 2.1521 5.4204 -2.2221 H 0 0 0 0 0 0 1.9027 7.8811 -2.2392 H 0 0 0 0 0 0 2.4897 7.9657 2.0365 H 0 0 0 0 0 0 2.7414 5.5097 2.0525 H 0 0 0 0 0 0 1.1968 1.6378 1.3162 H 0 0 0 0 0 0 2.0950 1.0399 -0.0731 H 0 0 0 0 0 0 0.0018 0.1006 0.0684 H 0 0 0 0 0 0 0.4275 2.1774 -1.7848 H 0 0 0 0 0 0 2.9086 3.1463 -1.8030 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00056786 > 7_S_14_9_6_8 > 9_S_13_7_11_10 > 18.2638 > 0.0001485 > 1 > 7_S_14_9_6_8 > 9_S_13_7_11_10 > 7_S_14_9_6_8 > 9_S_13_7_11_10 > ZINC00056786-26 $$$$ ZINC00056787 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.1790 2.2110 -0.2003 C 0 0 0 0 0 0 -1.2343 3.6190 -0.1818 C 0 0 0 0 0 0 -0.0705 4.3848 0.0622 C 0 0 0 0 0 0 1.1514 3.7096 0.2870 C 0 0 0 0 0 0 1.2089 2.3019 0.2686 C 0 0 0 0 0 0 0.0451 1.5433 0.0248 C 0 0 0 0 0 0 0.1164 0.0210 0.0115 C 0 0 2 0 0 0 1.1158 -0.2886 0.3221 H 0 0 0 0 0 0 -0.1724 -0.5825 -1.3863 C 0 0 2 0 0 0 -1.1430 -0.2528 -1.7596 H 0 0 0 0 0 0 -0.1059 -2.1207 -1.4248 C 0 0 0 0 0 0 -0.1300 -2.5497 -2.7827 O 0 0 0 0 0 0 0.8183 -0.1991 -2.3098 O 0 0 0 0 0 0 -0.7881 -0.5167 0.9527 O 0 0 0 0 0 0 -0.1304 5.8610 0.0809 N 0 3 0 0 0 0 0.9058 6.4812 0.2987 O 0 0 0 0 0 0 -1.2151 6.3991 -0.1189 O 0 5 0 0 0 0 -2.0808 1.6514 -0.3998 H 0 0 0 0 0 0 -2.1774 4.1155 -0.3604 H 0 0 0 0 0 0 2.0542 4.2739 0.4720 H 0 0 0 0 0 0 2.1543 1.8059 0.4362 H 0 0 0 0 0 0 0.8075 -2.4799 -0.9471 H 0 0 0 0 0 0 -0.9453 -2.5543 -0.8786 H 0 0 0 0 0 0 -0.1262 -3.4970 -2.8003 H 0 0 0 0 0 0 0.7529 -0.8768 -2.9792 H 0 0 0 0 0 0 -1.5927 -0.0264 0.8885 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00056787 > 7_R_14_9_6_8 > 9_S_13_7_11_10 > 22.8331 > 8.52097e-05 > 1 > 7_R_14_9_6_8 > 9_S_13_7_11_10 > 7_R_14_9_6_8 > 9_S_13_7_11_10 > ZINC00056787-27 $$$$ ZINC00057523 3D Structure written by MMmdl. 21 21 0 0 1 0 999 V2000 0.0946 1.1599 -0.3071 C 0 0 0 0 0 0 -1.1985 1.7014 -0.0857 C 0 0 0 0 0 0 -1.3441 3.1059 0.0040 C 0 0 0 0 0 0 -0.2254 3.9486 -0.1281 C 0 0 0 0 0 0 1.0444 3.3985 -0.3443 C 0 0 0 0 0 0 1.2132 2.0092 -0.4330 C 0 0 0 0 0 0 2.4731 1.5199 -0.6411 O 0 0 0 0 0 0 2.1334 4.2034 -0.4707 O 0 0 0 0 0 0 -0.3281 5.3015 -0.0487 O 0 0 0 0 0 0 -2.4100 0.8749 0.0940 C 0 0 0 0 0 0 -2.5270 -0.3846 0.5665 C 0 0 0 0 0 0 -1.4080 -1.1272 1.0339 C 0 0 0 0 0 0 -0.4746 -1.7166 1.3850 N 0 0 0 0 0 0 -3.8286 -0.9546 0.6002 C 0 0 0 0 0 0 -4.9044 -1.3802 0.6052 N 0 0 0 0 0 0 0.2441 0.0970 -0.4074 H 0 0 0 0 0 0 -2.3134 3.5506 0.1795 H 0 0 0 0 0 0 2.5251 0.5757 -0.6002 H 0 0 0 0 0 0 2.8655 3.6124 -0.6093 H 0 0 0 0 0 0 0.5537 5.6392 -0.1648 H 0 0 0 0 0 0 -3.3273 1.3553 -0.2200 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 8 19 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 3 0 0 0 M END > ZINC00057523 > -16.9769 > 7.86734e-05 > 1 > ZINC00057523-28 $$$$ ZINC00063732 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 0.3671 0.3072 -0.9008 C 0 0 0 0 0 0 0.6331 1.6894 -0.8443 C 0 0 0 0 0 0 1.7069 2.1873 -0.0810 C 0 0 0 0 0 0 2.5186 1.2711 0.6321 C 0 0 0 0 0 0 2.2517 -0.1115 0.5750 C 0 0 0 0 0 0 1.1738 -0.6109 -0.1912 C 0 0 0 0 0 0 0.8964 -2.0614 -0.2490 N 0 3 0 0 0 0 -0.0513 -2.4429 -0.9284 O 0 0 0 0 0 0 1.6270 -2.8159 0.3853 O 0 5 0 0 0 0 1.8929 3.5516 -0.0833 O 0 0 0 0 0 0 2.9753 4.0854 0.6797 C 0 0 0 0 0 0 3.0083 5.6102 0.5417 C 0 0 0 0 0 0 3.8508 6.2690 1.1502 O 0 0 0 0 0 0 2.0946 6.1751 -0.2584 N 0 0 0 0 0 0 2.0629 7.5559 -0.4524 N 0 0 0 0 0 0 -0.4631 -0.0488 -1.4941 H 0 0 0 0 0 0 0.0048 2.3753 -1.3940 H 0 0 0 0 0 0 3.3539 1.5994 1.2321 H 0 0 0 0 0 0 2.8823 -0.7948 1.1260 H 0 0 0 0 0 0 2.8622 3.8368 1.7359 H 0 0 0 0 0 0 3.9284 3.6871 0.3287 H 0 0 0 0 0 0 1.4312 5.5844 -0.7428 H 0 0 0 0 0 0 1.4398 7.9733 0.2366 H 0 0 0 0 0 0 2.9990 7.9155 -0.2609 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00063732 > 18.0758 > 9.58674e-05 > 1 > ZINC00063732-29 $$$$ ZINC00076441 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 2.4097 0.0885 0.3643 C 0 0 0 0 0 0 2.2179 1.4793 0.4183 C 0 0 0 0 0 0 0.9857 2.0121 -0.0090 C 0 0 0 0 0 0 0.0090 1.1170 -0.4919 C 0 0 0 0 0 0 0.1898 -0.2161 -0.5475 N 0 0 0 0 0 0 1.3661 -0.7156 -0.1237 C 0 0 0 0 0 0 0.7259 3.5067 -0.0022 C 0 0 0 0 0 0 1.0438 4.1580 1.2562 N 0 0 0 0 0 0 1.1342 5.4800 1.6523 C 0 0 0 0 0 0 1.0036 6.4841 0.7867 N 0 0 0 0 0 0 0.8381 6.4276 -0.2055 H 0 0 0 0 0 0 1.1365 7.6533 1.4526 N 0 0 0 0 0 0 1.3463 7.2333 2.6942 C 0 0 0 0 0 0 1.3515 5.8859 2.8920 N 0 0 0 0 0 0 1.5453 8.1115 3.7511 N 0 0 0 0 0 0 3.3389 -0.3566 0.6877 H 0 0 0 0 0 0 3.0034 2.1263 0.7816 H 0 0 0 0 0 0 -0.9451 1.4803 -0.8448 H 0 0 0 0 0 0 1.4808 -1.7881 -0.1796 H 0 0 0 0 0 0 1.3158 3.9604 -0.7999 H 0 0 0 0 0 0 -0.3229 3.6954 -0.2375 H 0 0 0 0 0 0 1.1264 3.5278 2.0417 H 0 0 0 0 0 0 1.3389 9.0855 3.5995 H 0 0 0 0 0 0 1.5003 7.7414 4.6866 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M END > ZINC00076441 > -70.1232 > 9.53865e-05 > 1 > ZINC00076441-30 $$$$ ZINC00088452 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -9.4340 0.2975 0.0503 C 0 0 0 0 0 0 -8.8862 1.6076 0.0567 O 0 0 0 0 0 0 -7.5155 1.7400 0.0507 C 0 0 0 0 0 0 -7.0021 3.0512 0.0573 C 0 0 0 0 0 0 -5.6130 3.2836 0.0520 C 0 0 0 0 0 0 -4.7036 2.2015 0.0398 C 0 0 0 0 0 0 -5.2176 0.8843 0.0331 C 0 0 0 0 0 0 -6.6078 0.6528 0.0385 C 0 0 0 0 0 0 -3.2989 2.4336 0.0343 N 0 0 0 0 0 0 -2.3827 1.4231 0.0226 N 0 0 0 0 0 0 -1.2207 2.0415 0.0211 C 0 0 0 0 0 0 -1.4803 3.4452 0.0323 C 0 0 0 0 0 0 -2.7622 3.6829 0.0404 N 0 0 0 0 0 0 -0.5611 4.4976 0.0350 N 0 0 0 0 0 0 0.1005 1.3367 0.0095 C 0 0 0 0 0 0 1.1923 1.8967 0.0079 O 0 0 0 0 0 0 0.0053 0.0112 0.0007 N 0 0 0 0 0 0 -9.1421 -0.2524 -0.8454 H 0 0 0 0 0 0 -9.1331 -0.2649 0.9352 H 0 0 0 0 0 0 -10.5220 0.3628 0.0562 H 0 0 0 0 0 0 -7.6841 3.8890 0.0667 H 0 0 0 0 0 0 -5.2503 4.3012 0.0573 H 0 0 0 0 0 0 -4.5461 0.0390 0.0238 H 0 0 0 0 0 0 -6.9516 -0.3699 0.0331 H 0 0 0 0 0 0 0.4340 4.3086 0.0287 H 0 0 0 0 0 0 -0.8587 5.4608 0.0433 H 0 0 0 0 0 0 0.8407 -0.5474 -0.0075 H 0 0 0 0 0 0 -0.9254 -0.3775 0.0026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00088452 > 1.46044 > 8.93378e-05 > 1 > ZINC00088452-31 $$$$ ZINC00094290 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.0525 -4.6010 0.6702 C 0 0 0 0 0 0 0.0882 -4.5883 -0.7439 C 0 0 0 0 0 0 0.1659 -3.3657 -1.4546 C 0 0 0 0 0 0 0.0965 -2.1852 -0.6965 C 0 0 0 0 0 0 -0.0392 -2.1974 0.6684 C 0 0 0 0 0 0 -0.1185 -3.3915 1.4040 C 0 0 0 0 0 0 -0.0743 -0.7853 1.1221 C 0 0 0 0 0 0 -0.1729 -0.4169 2.2916 O 0 0 0 0 0 0 0.0384 -0.0214 0.0065 N 0 0 0 0 0 0 0.1492 -0.7652 -1.1224 C 0 0 0 0 0 0 0.2855 -0.3740 -2.2809 O 0 0 0 0 0 0 0.0343 1.4471 0.0171 C 0 0 0 0 0 0 1.4590 2.0376 0.1123 C 0 0 0 0 0 0 1.4814 3.5684 0.0610 C 0 0 0 0 0 0 0.4474 4.2212 0.1971 O 0 0 0 0 0 0 2.6730 4.1470 -0.1362 N 0 0 0 0 0 0 2.7812 5.5346 -0.1827 N 0 0 0 0 0 0 -0.1102 -5.5456 1.1924 H 0 0 0 0 0 0 0.1361 -5.5234 -1.2838 H 0 0 0 0 0 0 0.2729 -3.3352 -2.5301 H 0 0 0 0 0 0 -0.2256 -3.3802 2.4799 H 0 0 0 0 0 0 -0.4609 1.8158 -0.8839 H 0 0 0 0 0 0 -0.5724 1.8064 0.8515 H 0 0 0 0 0 0 1.9322 1.7220 1.0428 H 0 0 0 0 0 0 2.0711 1.6573 -0.7065 H 0 0 0 0 0 0 3.5125 3.5944 -0.2351 H 0 0 0 0 0 0 2.6250 5.8455 -1.1400 H 0 0 0 0 0 0 2.0178 5.9193 0.3758 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00094290 > 33.8297 > 0.000135219 > 1 > ZINC00094290-32 $$$$ ZINC00099903 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.0086 10.0806 1.5786 C 0 0 0 0 0 0 1.1379 9.3879 1.1061 O 0 0 0 0 0 0 0.9508 8.1699 0.4852 C 0 0 0 0 0 0 -0.3102 7.5593 0.2725 C 0 0 0 0 0 0 -0.4033 6.3023 -0.3645 C 0 0 0 0 0 0 0.7740 5.6632 -0.8167 C 0 0 0 0 0 0 2.0296 6.2629 -0.6092 C 0 0 0 0 0 0 2.1103 7.5068 0.0401 C 0 0 0 0 0 0 3.3181 8.0966 0.2458 O 0 0 0 0 0 0 -1.7370 5.7054 -0.5713 C 0 0 0 0 0 0 -2.0739 4.4854 -0.3237 N 0 0 0 0 0 0 -1.1911 3.6446 0.2767 N 0 0 0 0 0 0 -1.4223 2.3494 0.5477 C 0 0 0 0 0 0 -2.4854 1.7836 0.2814 O 0 0 0 0 0 0 -0.2685 1.6588 1.2056 C 0 0 0 0 0 0 -0.2069 0.3089 1.6777 C 0 0 0 0 0 0 0.9633 0.0453 2.1946 N 0 0 0 0 0 0 1.6841 1.2387 2.0610 O 0 0 0 0 0 0 0.8972 2.2233 1.4438 N 0 0 0 0 0 0 -1.2058 -0.6723 1.6383 N 0 0 0 0 0 0 0.3023 11.0153 2.0454 H 0 0 0 0 0 0 -0.6882 10.3305 0.7628 H 0 0 0 0 0 0 -0.5441 9.4996 2.3308 H 0 0 0 0 0 0 -1.2202 8.0379 0.6008 H 0 0 0 0 0 0 0.7222 4.7175 -1.3378 H 0 0 0 0 0 0 2.9305 5.7748 -0.9523 H 0 0 0 0 0 0 3.1842 8.9218 0.6927 H 0 0 0 0 0 0 -2.5117 6.3678 -0.9597 H 0 0 0 0 0 0 -0.2951 4.0342 0.5374 H 0 0 0 0 0 0 -2.1004 -0.4793 1.2043 H 0 0 0 0 0 0 -1.0318 -1.6081 1.9710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00099903 > 32.6987 > 0.00019476 > 1 > ZINC00099903-33 $$$$ ZINC00104473 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.0351 1.1199 -0.1529 C 0 0 0 0 0 0 -1.2224 1.7563 -0.1288 C 0 0 0 0 0 0 -1.3217 3.1519 0.0818 C 0 0 0 0 0 0 -0.1337 3.8968 0.2705 C 0 0 0 0 0 0 1.1244 3.2622 0.2462 C 0 0 0 0 0 0 1.2152 1.8718 0.0298 C 0 0 0 0 0 0 2.4759 1.2339 0.0069 N 0 0 0 0 0 0 3.6133 1.5651 -0.7138 C 0 0 0 0 0 0 4.5144 0.6064 -0.3406 C 0 0 0 0 0 0 3.9012 -0.2630 0.5582 N 0 0 0 0 0 0 2.6804 0.1203 0.7539 N 0 0 0 0 0 0 5.9387 0.4181 -0.7683 C 0 0 0 0 0 0 5.9259 0.1941 -2.1657 O 0 0 0 0 0 0 3.7378 2.6976 -1.6805 C 0 0 0 0 0 0 4.1821 3.8850 -1.0581 O 0 0 0 0 0 0 -2.6406 3.8186 0.1056 N 0 3 0 0 0 0 -2.6725 5.0322 0.2830 O 0 0 0 0 0 0 -3.6412 3.1276 -0.0567 O 0 5 0 0 0 0 0.0940 0.0531 -0.3168 H 0 0 0 0 0 0 -2.1166 1.1666 -0.2729 H 0 0 0 0 0 0 -0.1845 4.9629 0.4396 H 0 0 0 0 0 0 2.0223 3.8423 0.4054 H 0 0 0 0 0 0 6.5367 1.3001 -0.5368 H 0 0 0 0 0 0 6.3939 -0.4342 -0.2622 H 0 0 0 0 0 0 6.7946 -0.0655 -2.4291 H 0 0 0 0 0 0 4.4408 2.4338 -2.4711 H 0 0 0 0 0 0 2.7829 2.8841 -2.1729 H 0 0 0 0 0 0 4.3258 4.5378 -1.7269 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00104473 > 14.6466 > 9.17687e-05 > 1 > ZINC00104473-34 $$$$ ZINC00105321 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.0155 -3.5903 1.3135 C 0 0 0 0 0 0 0.1505 -4.1872 2.5943 C 0 0 0 0 0 0 1.2444 -3.5966 3.1640 C 0 0 0 0 0 0 1.7631 -2.6633 2.3100 O 0 0 0 0 0 0 0.9890 -2.6722 1.1871 C 0 0 0 0 0 0 1.3761 -1.7098 0.1105 C 0 0 0 0 0 0 0.7899 -0.3939 0.2870 N 0 0 0 0 0 0 0.3386 0.2328 1.3787 C 0 0 0 0 0 0 -0.0961 1.4651 1.1463 N 0 0 0 0 0 0 0.1480 1.5346 -0.1874 C 0 0 0 0 0 0 0.6779 0.4602 -0.7586 N 0 0 0 0 0 0 -0.1513 2.6860 -0.9000 N 0 0 0 0 0 0 1.8795 -3.8221 4.4780 C 0 0 0 0 0 0 1.4139 -4.6271 5.2841 O 0 0 0 0 0 0 2.9809 -3.1019 4.7236 N 0 0 0 0 0 0 3.6745 -3.2382 5.9264 N 0 0 0 0 0 0 -0.7774 -3.8053 0.5774 H 0 0 0 0 0 0 -0.4502 -4.9586 3.0556 H 0 0 0 0 0 0 1.0692 -2.0997 -0.8609 H 0 0 0 0 0 0 2.4601 -1.5978 0.0774 H 0 0 0 0 0 0 0.3279 -0.2182 2.3606 H 0 0 0 0 0 0 -0.1493 2.6326 -1.9055 H 0 0 0 0 0 0 -0.7259 3.3791 -0.4486 H 0 0 0 0 0 0 3.3302 -2.4691 4.0177 H 0 0 0 0 0 0 3.2880 -2.5868 6.6073 H 0 0 0 0 0 0 3.4939 -4.1779 6.2824 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC00105321 > -25.4308 > 0.000125063 > 1 > ZINC00105321-35 $$$$ ZINC00106318 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.2905 2.9823 -1.2525 C 0 0 0 0 0 0 -1.9815 3.4423 -2.3904 C 0 0 0 0 0 0 -2.1736 2.5869 -3.4926 C 0 0 0 0 0 0 -1.6727 1.2713 -3.4541 C 0 0 0 0 0 0 -0.9827 0.8123 -2.3152 C 0 0 0 0 0 0 -0.7900 1.6615 -1.2050 C 0 0 0 0 0 0 -0.0494 1.1481 0.0238 C 0 0 1 0 0 0 -0.1796 0.0658 0.0801 H 0 0 0 0 0 0 1.4641 1.4711 -0.0324 C 0 0 1 0 0 0 1.6182 2.5195 -0.2937 H 0 0 0 0 0 0 2.2292 1.1610 1.2679 C 0 0 0 0 0 0 3.6305 1.2142 1.0118 O 0 0 0 0 0 0 2.1113 0.6566 -0.9831 O 0 0 0 0 0 0 -0.6101 1.6836 1.2061 O 0 0 0 0 0 0 -2.8286 3.0244 -4.5757 N 0 0 0 0 0 0 -1.1424 3.6501 -0.4163 H 0 0 0 0 0 0 -2.3585 4.4543 -2.4065 H 0 0 0 0 0 0 -1.8077 0.6050 -4.2934 H 0 0 0 0 0 0 -0.5883 -0.1935 -2.3000 H 0 0 0 0 0 0 1.9616 1.8784 2.0457 H 0 0 0 0 0 0 1.9673 0.1695 1.6414 H 0 0 0 0 0 0 4.0898 1.1055 1.8328 H 0 0 0 0 0 0 3.0186 0.6827 -0.6861 H 0 0 0 0 0 0 -1.5404 1.5164 1.1690 H 0 0 0 0 0 0 -2.8015 2.4880 -5.4304 H 0 0 0 0 0 0 -3.0179 4.0095 -4.6871 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC00106318 > 7_S_14_9_6_8 > 9_R_13_7_11_10 > 6.35416 > 7.98309e-05 > 1 > 7_S_14_9_6_8 > 9_R_13_7_11_10 > 7_S_14_9_6_8 > 9_R_13_7_11_10 > ZINC00106318-36 $$$$ ZINC00106320 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -0.0052 1.0907 0.1893 C 0 0 0 0 0 0 1.2489 1.7312 0.1506 C 0 0 0 0 0 0 1.3238 3.1276 -0.0168 C 0 0 0 0 0 0 0.1417 3.8819 -0.1465 C 0 0 0 0 0 0 -1.1115 3.2405 -0.1063 C 0 0 0 0 0 0 -1.1943 1.8408 0.0600 C 0 0 0 0 0 0 -2.5480 1.1440 0.0929 C 0 0 2 0 0 0 -2.3921 0.1162 0.4238 H 0 0 0 0 0 0 -3.2506 1.1586 -1.2864 C 0 0 1 0 0 0 -2.5083 1.1185 -2.0865 H 0 0 0 0 0 0 -4.2378 -0.0027 -1.4892 C 0 0 0 0 0 0 -4.9731 0.2390 -2.6827 O 0 0 0 0 0 0 -4.0426 2.3287 -1.4295 O 0 0 0 0 0 0 -3.4490 1.7644 0.9787 O 0 0 0 0 0 0 2.5161 3.7364 -0.0529 N 0 0 0 0 0 0 -0.0463 0.0200 0.3220 H 0 0 0 0 0 0 2.1479 1.1410 0.2504 H 0 0 0 0 0 0 0.1815 4.9531 -0.2778 H 0 0 0 0 0 0 -2.0143 3.8254 -0.2070 H 0 0 0 0 0 0 -3.7066 -0.9534 -1.5568 H 0 0 0 0 0 0 -4.9279 -0.0743 -0.6459 H 0 0 0 0 0 0 -5.5857 -0.4719 -2.8128 H 0 0 0 0 0 0 -4.6369 2.0936 -2.1392 H 0 0 0 0 0 0 -3.8955 2.3868 0.4059 H 0 0 0 0 0 0 3.3506 3.2384 0.2192 H 0 0 0 0 0 0 2.5711 4.7430 -0.0000 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC00106320 > 7_R_14_9_6_8 > 9_R_13_7_11_10 > 3.7019 > 0.000168835 > 1 > 7_R_14_9_6_8 > 9_R_13_7_11_10 > 7_R_14_9_6_8 > 9_R_13_7_11_10 > ZINC00106320-37 $$$$ ZINC00106325 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 2.1884 5.9790 -1.2856 C 0 0 0 0 0 0 2.0282 7.3782 -1.2865 C 0 0 0 0 0 0 2.1314 8.1001 -0.0819 C 0 0 0 0 0 0 2.3928 7.4189 1.1228 C 0 0 0 0 0 0 2.5516 6.0191 1.1226 C 0 0 0 0 0 0 2.4493 5.2892 -0.0815 C 0 0 0 0 0 0 2.6122 3.7750 -0.0767 C 0 0 1 0 0 0 2.9982 3.4789 0.8998 H 0 0 0 0 0 0 1.2818 3.0395 -0.3689 C 0 0 2 0 0 0 0.4409 3.6129 0.0270 H 0 0 0 0 0 0 1.2169 1.6218 0.2229 C 0 0 0 0 0 0 0.0589 0.9753 -0.2918 O 0 0 0 0 0 0 1.1139 2.8504 -1.7663 O 0 0 0 0 0 0 3.5112 3.3293 -1.0639 O 0 0 0 0 0 0 1.9813 9.4309 -0.0816 N 0 0 0 0 0 0 2.1073 5.4315 -2.2135 H 0 0 0 0 0 0 1.8259 7.8848 -2.2187 H 0 0 0 0 0 0 2.4736 7.9606 2.0538 H 0 0 0 0 0 0 2.7553 5.5117 2.0536 H 0 0 0 0 0 0 1.1772 1.6599 1.3126 H 0 0 0 0 0 0 2.1048 1.0481 -0.0510 H 0 0 0 0 0 0 0.0137 0.0996 0.0669 H 0 0 0 0 0 0 0.4596 2.1559 -1.8063 H 0 0 0 0 0 0 2.9288 3.1639 -1.8043 H 0 0 0 0 0 0 2.2318 9.9715 0.7330 H 0 0 0 0 0 0 1.9656 9.9376 -0.9545 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC00106325 > 7_S_14_9_6_8 > 9_S_13_7_11_10 > 3.7019 > 8.20806e-05 > 1 > 7_S_14_9_6_8 > 9_S_13_7_11_10 > 7_S_14_9_6_8 > 9_S_13_7_11_10 > ZINC00106325-38 $$$$ ZINC00106327 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.3042 2.2367 -0.0419 C 0 0 0 0 0 0 -1.3305 3.6449 -0.0195 C 0 0 0 0 0 0 -0.1270 4.3716 0.0630 C 0 0 0 0 0 0 1.1022 3.6869 0.1223 C 0 0 0 0 0 0 1.1270 2.2788 0.1008 C 0 0 0 0 0 0 -0.0745 1.5433 0.0230 C 0 0 0 0 0 0 -0.0325 0.0201 0.0096 C 0 0 2 0 0 0 0.8673 -0.3066 0.5341 H 0 0 0 0 0 0 -0.0102 -0.5484 -1.4308 C 0 0 2 0 0 0 -0.7849 -0.0752 -2.0367 H 0 0 0 0 0 0 -0.1737 -2.0777 -1.5134 C 0 0 0 0 0 0 0.1530 -2.5139 -2.8307 O 0 0 0 0 0 0 1.2457 -0.3306 -2.0318 O 0 0 0 0 0 0 -1.1307 -0.5171 0.7198 O 0 0 0 0 0 0 -0.1512 5.7104 0.0822 N 0 0 0 0 0 0 -2.2333 1.6902 -0.1133 H 0 0 0 0 0 0 -2.2805 4.1565 -0.0675 H 0 0 0 0 0 0 2.0339 4.2302 0.1809 H 0 0 0 0 0 0 2.0752 1.7617 0.1313 H 0 0 0 0 0 0 0.4813 -2.5741 -0.7953 H 0 0 0 0 0 0 -1.1975 -2.3636 -1.2658 H 0 0 0 0 0 0 -0.0309 -3.4407 -2.8939 H 0 0 0 0 0 0 1.2592 -0.9963 -2.7166 H 0 0 0 0 0 0 -1.1399 -0.0989 1.5683 H 0 0 0 0 0 0 0.7034 6.2307 -0.0515 H 0 0 0 0 0 0 -1.0005 6.2030 -0.1517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC00106327 > 7_R_14_9_6_8 > 9_S_13_7_11_10 > 6.35416 > 0.000208937 > 1 > 7_R_14_9_6_8 > 9_S_13_7_11_10 > 7_R_14_9_6_8 > 9_S_13_7_11_10 > ZINC00106327-39 $$$$ ZINC00111268 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 0.1364 1.1694 0.4915 C 0 0 0 0 0 0 0.1660 -0.2432 0.1101 N 0 0 2 0 0 0 0.6762 -0.6359 -1.4766 S 0 0 0 0 0 0 0.4290 -2.0725 -1.6498 O 0 0 0 0 0 0 0.0727 0.3560 -2.3773 O 0 0 0 0 0 0 2.4412 -0.3583 -1.4101 C 0 0 0 0 0 0 3.0550 0.5198 -2.3435 C 0 0 0 0 0 0 4.4492 0.7649 -2.2911 C 0 0 0 0 0 0 5.1699 0.1055 -1.2817 C 0 0 0 0 0 0 4.5666 -0.7440 -0.3757 C 0 0 0 0 0 0 3.1890 -1.0082 -0.4007 C 0 0 0 0 0 0 5.5810 -1.2055 0.4676 N 0 0 0 0 0 0 5.4531 -1.8488 1.2322 H 0 0 0 0 0 0 6.7554 -0.6681 0.1015 C 0 0 0 0 0 0 7.8374 -0.8657 0.6357 O 0 0 0 0 0 0 6.5271 0.1280 -0.9550 N 0 0 0 0 0 0 7.2318 0.6594 -1.4403 H 0 0 0 0 0 0 1.1211 1.6202 0.3645 H 0 0 0 0 0 0 -0.5759 1.7134 -0.1312 H 0 0 0 0 0 0 -0.1626 1.2726 1.5347 H 0 0 0 0 0 0 -0.7279 -0.7035 0.2766 H 0 0 0 0 0 0 2.4473 1.0002 -3.0971 H 0 0 0 0 0 0 4.9309 1.4282 -2.9949 H 0 0 0 0 0 0 2.7075 -1.6696 0.3046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 M END > ZINC00111268 > -19.3083 > 8.71902e-05 > 1 > 2_R_3_1_21 > 2_R_3_1_21 > ZINC00111268-40 $$$$ ZINC00111276 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.4114 -0.4539 -1.8144 C 0 0 0 0 0 0 -0.2456 -0.1245 -0.0369 S 0 0 0 0 0 0 1.0824 -0.5796 0.3875 O 0 0 0 0 0 0 -1.4648 -0.5844 0.6382 O 0 0 0 0 0 0 -0.2280 1.5780 0.0220 N 0 0 1 0 0 0 -1.4516 2.3504 0.1882 C 0 0 0 0 0 0 -1.1428 3.7974 0.5099 C 0 0 0 0 0 0 -0.8448 4.1769 1.8344 C 0 0 0 0 0 0 -0.5368 5.5187 2.1345 C 0 0 0 0 0 0 -0.5285 6.4956 1.1115 C 0 0 0 0 0 0 -0.8045 6.1038 -0.2161 C 0 0 0 0 0 0 -1.1128 4.7625 -0.5167 C 0 0 0 0 0 0 -0.1879 7.9264 1.4082 C 0 0 0 0 0 0 0.3717 8.6476 0.5915 O 0 0 0 0 0 0 -0.5944 8.3929 2.5816 N 0 0 0 0 0 0 0.4312 -0.0093 -2.3390 H 0 0 0 0 0 0 -0.4061 -1.5326 -1.9589 H 0 0 0 0 0 0 -1.3508 -0.0396 -2.1711 H 0 0 0 0 0 0 0.6429 1.9970 0.3452 H 0 0 0 0 0 0 -2.0569 2.2724 -0.7155 H 0 0 0 0 0 0 -2.0423 1.9224 1.0001 H 0 0 0 0 0 0 -0.8435 3.4361 2.6218 H 0 0 0 0 0 0 -0.2912 5.7858 3.1518 H 0 0 0 0 0 0 -0.7766 6.8397 -1.0080 H 0 0 0 0 0 0 -1.3182 4.4785 -1.5388 H 0 0 0 0 0 0 -1.1131 7.7963 3.2028 H 0 0 0 0 0 0 -0.4075 9.3588 2.7939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC00111276 > -86.5524 > 0.000112397 > 1 > 5_R_2_6_19 > 5_R_2_6_19 > ZINC00111276-41 $$$$ ZINC00120484 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 0.3119 3.9589 0.0964 C 0 0 0 0 0 0 -0.9767 3.6171 0.5410 C 0 0 0 0 0 0 -1.4463 2.3000 0.3874 C 0 0 0 0 0 0 -0.6294 1.3063 -0.2051 C 0 0 0 0 0 0 0.6756 1.6481 -0.6553 C 0 0 0 0 0 0 1.1284 2.9798 -0.4997 C 0 0 0 0 0 0 1.5776 0.6475 -1.2693 N 0 3 0 0 0 0 2.4569 1.0577 -2.0209 O 0 0 0 0 0 0 1.4356 -0.5394 -0.9824 O 0 5 0 0 0 0 -1.0962 0.0263 -0.3941 O 0 0 0 0 0 0 -1.9181 -0.5314 0.6279 C 0 0 0 0 0 0 -1.7587 -2.0546 0.6293 C 0 0 0 0 0 0 -2.5863 -2.7616 1.2038 O 0 0 0 0 0 0 -0.6882 -2.5634 0.0024 N 0 0 0 0 0 0 -0.4774 -3.9413 -0.0441 N 0 0 0 0 0 0 0.6738 4.9713 0.2091 H 0 0 0 0 0 0 -1.6100 4.3680 0.9923 H 0 0 0 0 0 0 -2.4492 2.0683 0.7147 H 0 0 0 0 0 0 2.1185 3.2514 -0.8373 H 0 0 0 0 0 0 -1.6394 -0.1636 1.6169 H 0 0 0 0 0 0 -2.9633 -0.2756 0.4502 H 0 0 0 0 0 0 -0.0334 -1.9423 -0.4643 H 0 0 0 0 0 0 0.1944 -4.2005 0.6756 H 0 0 0 0 0 0 -1.3618 -4.3953 0.1884 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00120484 > 30.4065 > 5.49485e-05 > 1 > ZINC00120484-42 $$$$ ZINC00121504 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.4946 2.1319 0.1441 C 0 0 0 0 0 0 2.6329 1.3267 -0.0883 C 0 0 0 0 0 0 2.4372 -0.0497 -0.2720 C 0 0 0 0 0 0 1.1792 -0.6110 -0.2330 C 0 0 0 0 0 0 0.0320 0.1650 -0.0043 C 0 0 0 0 0 0 0.1906 1.5587 0.1975 C 0 0 0 0 0 0 -0.9940 2.3182 0.4087 N 0 0 0 0 0 0 -1.1393 3.5448 0.9376 C 0 0 0 0 0 0 -0.2146 4.2375 1.3598 O 0 0 0 0 0 0 -2.5345 3.9352 0.9599 C 0 0 0 0 0 0 -2.8976 5.1270 1.4710 C 0 0 0 0 0 0 -4.2936 5.5069 1.4886 C 0 0 0 0 0 0 -5.2329 4.8376 1.0750 O 0 0 0 0 0 0 -4.4904 6.7054 2.0184 N 0 0 0 0 0 0 1.2709 -1.9486 -0.4446 O 0 0 0 0 0 0 2.6394 -2.2166 -0.6164 C 0 0 0 0 0 0 3.3599 -1.0157 -0.5091 O 0 0 0 0 0 0 1.6476 3.1931 0.2711 H 0 0 0 0 0 0 3.6227 1.7564 -0.1269 H 0 0 0 0 0 0 -0.9384 -0.3077 0.0198 H 0 0 0 0 0 0 -1.8554 1.8534 0.1729 H 0 0 0 0 0 0 -3.2935 3.2729 0.5659 H 0 0 0 0 0 0 -2.1426 5.7933 1.8658 H 0 0 0 0 0 0 -3.7181 7.2539 2.3578 H 0 0 0 0 0 0 -5.4386 7.0423 2.0668 H 0 0 0 0 0 0 2.8061 -2.6566 -1.6004 H 0 0 0 0 0 0 2.9753 -2.9140 0.1520 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC00121504 > -33.9208 > 0.000101028 > 1 > ZINC00121504-43 $$$$ ZINC00128790 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.2430 1.5052 0.2012 C 0 0 0 0 0 0 -0.6197 1.7796 1.2952 O 0 0 0 0 0 0 -1.8862 1.2385 1.2740 C 0 0 0 0 0 0 -2.3930 0.4315 0.2261 C 0 0 0 0 0 0 -3.7035 -0.0800 0.2897 C 0 0 0 0 0 0 -4.5290 0.1995 1.3994 C 0 0 0 0 0 0 -4.0286 1.0084 2.4391 C 0 0 0 0 0 0 -2.7183 1.5193 2.3748 C 0 0 0 0 0 0 -5.7894 -0.2638 1.4846 N 0 0 0 0 0 0 -6.4664 -1.4016 1.0248 C 0 0 0 0 0 0 -7.7643 -1.6032 1.3926 N 0 0 0 0 0 0 -8.0007 -2.7457 0.7729 C 0 0 0 0 0 0 -6.9531 -3.2042 0.0929 N 0 0 0 0 0 0 -6.8832 -4.0483 -0.4536 H 0 0 0 0 0 0 -5.9281 -2.3371 0.2439 N 0 0 0 0 0 0 -9.1991 -3.4274 0.8034 N 0 0 0 0 0 0 0.4328 0.4356 0.1017 H 0 0 0 0 0 0 1.2020 1.9956 0.3677 H 0 0 0 0 0 0 -0.1654 1.8894 -0.7345 H 0 0 0 0 0 0 -1.7992 0.1892 -0.6410 H 0 0 0 0 0 0 -4.0669 -0.6856 -0.5271 H 0 0 0 0 0 0 -4.6390 1.2409 3.2990 H 0 0 0 0 0 0 -2.3445 2.1342 3.1798 H 0 0 0 0 0 0 -6.3672 0.2513 2.1280 H 0 0 0 0 0 0 -9.3594 -4.2986 0.3234 H 0 0 0 0 0 0 -9.9698 -3.0443 1.3312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC00128790 > -43.261 > 9.75218e-05 > 1 > ZINC00128790-44 $$$$ ZINC00133487 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.8904 -0.4832 -1.3141 C 0 0 0 0 0 0 -0.0972 -0.0141 -0.1122 C 0 0 0 0 0 0 -0.5593 0.9175 0.6213 N 0 0 0 0 0 0 0.3420 1.2124 1.6874 O 0 0 0 0 0 0 1.2509 -0.7240 0.0812 C 0 0 0 0 0 0 1.3290 -1.7973 1.2060 C 0 0 2 0 0 0 2.4535 -2.7819 0.9599 C 0 0 0 0 0 0 3.8318 -2.5198 0.8649 C 0 0 0 0 0 0 4.7015 -3.6089 0.6270 C 0 0 0 0 0 0 4.1918 -4.9248 0.4947 C 0 0 0 0 0 0 2.8050 -5.1756 0.6024 C 0 0 0 0 0 0 1.9634 -4.0754 0.8373 C 0 0 0 0 0 0 0.5794 -4.0543 0.9974 N 0 0 0 0 0 0 0.1490 -2.8094 1.2243 C 0 0 0 0 0 0 -1.0202 -2.5083 1.4538 O 0 0 0 0 0 0 1.4492 -1.1792 2.4704 O 0 0 0 0 0 0 -0.4193 -0.1388 -2.2343 H 0 0 0 0 0 0 -0.9508 -1.5711 -1.3343 H 0 0 0 0 0 0 -1.9077 -0.0914 -1.2808 H 0 0 0 0 0 0 -0.0497 1.9875 2.0696 H 0 0 0 0 0 0 1.4957 -1.2094 -0.8641 H 0 0 0 0 0 0 2.0355 0.0200 0.2205 H 0 0 0 0 0 0 4.2091 -1.5140 0.9811 H 0 0 0 0 0 0 5.7657 -3.4361 0.5526 H 0 0 0 0 0 0 4.8717 -5.7457 0.3179 H 0 0 0 0 0 0 2.4139 -6.1786 0.5122 H 0 0 0 0 0 0 -0.0036 -4.8746 1.0075 H 0 0 0 0 0 0 0.7383 -0.5480 2.5136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 22 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 16 28 1 0 0 0 M END > ZINC00133487 > 6_S_16_14_7_5 > 16.5375 > 0.000160921 > 1 > 6_S_16_14_7_5 > 6_S_16_14_7_5 > ZINC00133487-45 $$$$ ZINC00133496 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -0.0747 0.0941 -0.0627 C 0 0 0 0 0 0 0.0693 1.5042 -0.0388 O 0 0 0 0 0 0 1.3013 2.0381 0.0178 C 0 0 0 0 0 0 2.3319 1.3646 0.0513 O 0 0 0 0 0 0 1.2951 3.5246 0.0360 C 0 0 0 0 0 0 2.5122 4.2307 0.0934 C 0 0 0 0 0 0 2.4877 5.6358 0.1097 C 0 0 0 0 0 0 1.2474 6.3030 0.0680 C 0 0 0 0 0 0 0.0725 5.6273 0.0136 N 0 0 0 0 0 0 0.1040 4.2779 -0.0021 C 0 0 0 0 0 0 1.1971 7.8118 0.0851 C 0 0 0 0 0 0 2.2146 8.5048 0.1527 O 0 0 0 0 0 0 -0.0352 8.3309 0.0197 N 0 0 0 0 0 0 -0.2605 9.7111 0.0152 N 0 0 0 0 0 0 -1.1306 -0.1715 -0.1088 H 0 0 0 0 0 0 0.4231 -0.3324 -0.9346 H 0 0 0 0 0 0 0.3514 -0.3550 0.8354 H 0 0 0 0 0 0 3.4580 3.7082 0.1246 H 0 0 0 0 0 0 3.4087 6.2015 0.1534 H 0 0 0 0 0 0 -0.8648 3.8022 -0.0465 H 0 0 0 0 0 0 -0.8036 7.6730 -0.0429 H 0 0 0 0 0 0 -0.4128 10.0255 0.9719 H 0 0 0 0 0 0 0.5913 10.1645 -0.3178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 M END > ZINC00133496 > -12.3249 > 0.000174529 > 1 > ZINC00133496-46 $$$$ ZINC00134036 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -2.0487 -0.1576 -0.3687 C 0 0 0 0 0 0 -2.3580 1.3282 -0.2486 C 0 0 0 0 0 0 -3.5081 1.6854 -0.0104 O 0 0 0 0 0 0 -1.3126 2.1597 -0.3984 N 0 0 0 0 0 0 -1.2880 3.5799 -0.3477 C 0 0 0 0 0 0 -0.0471 4.1980 -0.0748 C 0 0 0 0 0 0 0.0551 5.6027 -0.0263 C 0 0 0 0 0 0 -1.0834 6.3938 -0.2638 C 0 0 0 0 0 0 -2.3236 5.7941 -0.5505 C 0 0 0 0 0 0 -2.4254 4.3891 -0.5967 C 0 0 0 0 0 0 -0.9356 8.1765 -0.1873 S 0 0 0 0 0 0 0.2952 8.5955 -0.8697 O 0 0 0 0 0 0 -2.2354 8.7769 -0.5132 O 0 0 0 0 0 0 -0.6921 8.4549 1.4702 N 0 0 0 0 0 0 -2.9627 -0.7438 -0.2667 H 0 0 0 0 0 0 -1.6101 -0.3819 -1.3410 H 0 0 0 0 0 0 -1.3571 -0.4701 0.4135 H 0 0 0 0 0 0 -0.4185 1.7101 -0.5118 H 0 0 0 0 0 0 0.8361 3.6034 0.1083 H 0 0 0 0 0 0 0.9979 6.0849 0.1888 H 0 0 0 0 0 0 -3.1905 6.4109 -0.7386 H 0 0 0 0 0 0 -3.3854 3.9537 -0.8330 H 0 0 0 0 0 0 -0.3646 9.4116 1.5830 H 0 0 0 0 0 0 -1.5774 8.3222 1.9537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC00134036 > -26.334 > 8.3618e-05 > 1 > ZINC00134036-47 $$$$ ZINC00136259 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -8.4753 -1.6174 -0.4268 C 0 0 0 0 0 0 -7.3304 -0.6143 -0.4597 C 0 0 0 0 0 0 -7.5497 0.5341 -0.8339 O 0 0 0 0 0 0 -6.1289 -1.0846 -0.0831 N 0 0 0 0 0 0 -4.8862 -0.3989 0.0013 C 0 0 0 0 0 0 -4.7760 1.0052 0.1393 C 0 0 0 0 0 0 -3.5094 1.6127 0.2419 C 0 0 0 0 0 0 -2.3328 0.8351 0.2029 C 0 0 0 0 0 0 -2.4441 -0.5701 0.0923 C 0 0 0 0 0 0 -3.7107 -1.1793 -0.0065 C 0 0 0 0 0 0 -0.9935 1.5036 0.3260 C 0 0 0 0 0 0 -0.8450 2.5232 0.9985 O 0 0 0 0 0 0 -0.0030 0.9549 -0.3903 N 0 0 0 0 0 0 1.2763 1.5101 -0.3832 N 0 0 0 0 0 0 -8.6009 -2.0246 0.5763 H 0 0 0 0 0 0 -9.4096 -1.1343 -0.7154 H 0 0 0 0 0 0 -8.2884 -2.4356 -1.1219 H 0 0 0 0 0 0 -6.0980 -2.0691 0.1242 H 0 0 0 0 0 0 -5.6509 1.6373 0.1804 H 0 0 0 0 0 0 -3.4417 2.6864 0.3520 H 0 0 0 0 0 0 -1.5625 -1.1945 0.0966 H 0 0 0 0 0 0 -3.7692 -2.2547 -0.0905 H 0 0 0 0 0 0 -0.1883 0.1606 -0.9842 H 0 0 0 0 0 0 1.1734 2.5248 -0.3457 H 0 0 0 0 0 0 1.7469 1.2363 0.4778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 M END > ZINC00136259 > 4.24506 > 8.63231e-05 > 1 > ZINC00136259-48 $$$$ ZINC00142180 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 5.1907 -1.6041 0.0579 C 0 0 0 0 0 0 3.8090 -1.2804 0.0407 O 0 0 0 0 0 0 2.8936 -2.3143 -0.0056 C 0 0 0 0 0 0 3.2520 -3.6858 -0.0342 C 0 0 0 0 0 0 2.2593 -4.6837 -0.0813 C 0 0 0 0 0 0 0.8993 -4.3250 -0.1005 C 0 0 0 0 0 0 0.5315 -2.9673 -0.0726 C 0 0 0 0 0 0 1.5233 -1.9641 -0.0252 C 0 0 0 0 0 0 1.1997 -0.6600 0.0021 N 0 0 0 0 0 0 -0.1072 -0.0254 -0.0179 C 0 0 0 0 0 0 -0.0120 1.5012 0.0209 C 0 0 0 0 0 0 1.0896 2.0540 0.0455 O 0 0 0 0 0 0 -1.1639 2.1819 0.0258 N 0 0 0 0 0 0 -1.1603 3.5752 0.0489 N 0 0 0 0 0 0 5.7742 -0.6842 0.0932 H 0 0 0 0 0 0 5.4513 -2.1933 0.9381 H 0 0 0 0 0 0 5.4845 -2.1460 -0.8420 H 0 0 0 0 0 0 4.2839 -3.9992 -0.0207 H 0 0 0 0 0 0 2.5430 -5.7260 -0.1028 H 0 0 0 0 0 0 0.1373 -5.0898 -0.1368 H 0 0 0 0 0 0 -0.5155 -2.7064 -0.0879 H 0 0 0 0 0 0 1.9746 -0.0005 0.0300 H 0 0 0 0 0 0 -0.6869 -0.3670 0.8405 H 0 0 0 0 0 0 -0.6392 -0.3239 -0.9221 H 0 0 0 0 0 0 -2.0493 1.6983 -0.0064 H 0 0 0 0 0 0 -1.0911 3.8869 1.0161 H 0 0 0 0 0 0 -0.3064 3.8858 -0.4167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 M END > ZINC00142180 > -1.04328 > 9.93107e-05 > 1 > ZINC00142180-49 $$$$ ZINC00143218 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 0.3493 4.2782 0.0472 C 0 0 0 0 0 0 -0.8074 3.7929 0.6852 C 0 0 0 0 0 0 -1.0968 2.4145 0.6752 C 0 0 0 0 0 0 -0.2309 1.5062 0.0180 C 0 0 0 0 0 0 0.9325 2.0027 -0.6095 C 0 0 0 0 0 0 1.2202 3.3814 -0.5987 C 0 0 0 0 0 0 -0.4403 0.0999 -0.0236 N 0 0 0 0 0 0 -1.5569 -0.6075 0.2189 C 0 0 0 0 0 0 -2.6455 -0.1206 0.5183 O 0 0 0 0 0 0 -1.4121 -2.1217 0.0813 C 0 0 0 0 0 0 -2.7037 -2.8871 0.4369 C 0 0 0 0 0 0 -2.5453 -4.4010 0.3306 C 0 0 0 0 0 0 -1.4841 -4.9022 -0.0417 O 0 0 0 0 0 0 -3.6116 -5.1396 0.6613 N 0 0 0 0 0 0 -3.5497 -6.5298 0.6049 N 0 0 0 0 0 0 0.5686 5.3363 0.0563 H 0 0 0 0 0 0 -1.4761 4.4773 1.1867 H 0 0 0 0 0 0 -1.9866 2.0788 1.1859 H 0 0 0 0 0 0 1.6142 1.3319 -1.1116 H 0 0 0 0 0 0 2.1102 3.7515 -1.0867 H 0 0 0 0 0 0 0.3535 -0.4462 -0.3165 H 0 0 0 0 0 0 -1.1179 -2.3509 -0.9439 H 0 0 0 0 0 0 -0.5981 -2.4526 0.7280 H 0 0 0 0 0 0 -3.0113 -2.6417 1.4544 H 0 0 0 0 0 0 -3.5136 -2.5756 -0.2242 H 0 0 0 0 0 0 -4.4679 -4.7046 0.9753 H 0 0 0 0 0 0 -3.8373 -6.8360 -0.3228 H 0 0 0 0 0 0 -2.5699 -6.7965 0.7111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 M END > ZINC00143218 > -17.7317 > 0.000106222 > 1 > ZINC00143218-50 $$$$ ZINC00150351 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 0.3912 -2.1334 0.9992 C 0 0 0 0 0 0 0.9747 -2.2142 -0.2777 C 0 0 0 0 0 0 0.4286 -1.4770 -1.3455 C 0 0 0 0 0 0 -0.7057 -0.6562 -1.1538 C 0 0 0 0 0 0 -1.2846 -0.5620 0.1413 C 0 0 0 0 0 0 -0.7299 -1.3079 1.2082 C 0 0 0 0 0 0 -2.4335 0.3635 0.4095 C 0 0 0 0 0 0 -2.4339 1.5193 -0.0052 O 0 0 0 0 0 0 -3.4467 -0.1686 1.0957 N 0 0 0 0 0 0 -4.7439 0.4648 1.2867 C 0 0 0 0 0 0 -5.8253 -0.4856 0.7780 C 0 0 0 0 0 0 -5.6830 -1.7021 0.9171 O 0 0 0 0 0 0 -6.9064 0.0558 0.2032 N 0 0 0 0 0 0 -7.9351 -0.7577 -0.2683 N 0 0 0 0 0 0 -1.2695 0.0518 -2.3175 N 0 3 0 0 0 0 -0.4944 0.6974 -3.0151 O 0 0 0 0 0 0 -2.4595 -0.1113 -2.5719 O 0 5 0 0 0 0 0.8118 -2.6949 1.8218 H 0 0 0 0 0 0 1.8399 -2.8413 -0.4395 H 0 0 0 0 0 0 0.8726 -1.5453 -2.3286 H 0 0 0 0 0 0 -1.1497 -1.2318 2.2015 H 0 0 0 0 0 0 -3.4179 -1.1581 1.2992 H 0 0 0 0 0 0 -4.9011 0.6497 2.3492 H 0 0 0 0 0 0 -4.8146 1.4260 0.7738 H 0 0 0 0 0 0 -6.9917 1.0566 0.0920 H 0 0 0 0 0 0 -7.7937 -0.9308 -1.2623 H 0 0 0 0 0 0 -7.8560 -1.6598 0.2037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00150351 > -24.3584 > 8.60138e-05 > 1 > ZINC00150351-51 $$$$ ZINC00150884 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -3.1711 0.1208 -1.1485 C 0 0 0 0 0 0 -1.8477 0.6065 -0.5661 C 0 0 0 0 0 0 -1.7080 1.8133 -0.3583 O 0 0 0 0 0 0 -0.7993 -0.4245 -0.2875 C 0 0 0 0 0 0 -1.1769 -1.7723 -0.0682 C 0 0 0 0 0 0 -0.2130 -2.7518 0.2365 C 0 0 0 0 0 0 1.1433 -2.3965 0.3293 C 0 0 0 0 0 0 1.5339 -1.0620 0.1199 C 0 0 0 0 0 0 0.5724 -0.0690 -0.1807 C 0 0 0 0 0 0 0.9603 1.2272 -0.4196 O 0 0 0 0 0 0 1.9089 1.7883 0.4828 C 0 0 0 0 0 0 1.6434 3.2897 0.6248 C 0 0 0 0 0 0 2.5301 4.0379 1.0377 O 0 0 0 0 0 0 0.4202 3.7341 0.3022 N 0 0 0 0 0 0 0.1049 5.0892 0.4052 N 0 0 0 0 0 0 -3.7868 -0.3259 -0.3687 H 0 0 0 0 0 0 -3.7182 0.9583 -1.5811 H 0 0 0 0 0 0 -2.9968 -0.6156 -1.9325 H 0 0 0 0 0 0 -2.2123 -2.0752 -0.1185 H 0 0 0 0 0 0 -0.5147 -3.7767 0.4011 H 0 0 0 0 0 0 1.8860 -3.1476 0.5573 H 0 0 0 0 0 0 2.5827 -0.8099 0.1773 H 0 0 0 0 0 0 1.8418 1.3397 1.4755 H 0 0 0 0 0 0 2.9199 1.6295 0.1062 H 0 0 0 0 0 0 -0.2848 3.0787 -0.0345 H 0 0 0 0 0 0 -0.4192 5.2435 1.2640 H 0 0 0 0 0 0 0.9840 5.6017 0.4874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC00150884 > 21.0613 > 0.000116528 > 1 > ZINC00150884-52 $$$$ ZINC00153718 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 1.1731 1.6283 -0.0978 C 0 0 0 0 0 0 1.2700 3.0318 -0.0663 C 0 0 0 0 0 0 0.1042 3.8215 0.0294 C 0 0 0 0 0 0 -1.1555 3.1943 0.0930 C 0 0 0 0 0 0 -1.2667 1.7848 0.0624 C 0 0 0 0 0 0 -0.0891 1.0075 -0.0338 C 0 0 0 0 0 0 -2.5913 1.1372 0.1298 N 0 3 0 0 0 0 -2.6379 -0.0886 0.0995 O 0 0 0 0 0 0 -3.5841 1.8531 0.2131 O 0 5 0 0 0 0 0.1671 5.1641 0.0614 N 0 0 0 0 0 0 1.3361 6.0263 0.0055 C 0 0 0 0 0 0 0.9511 7.5054 0.0673 C 0 0 0 0 0 0 -0.2368 7.8272 0.1434 O 0 0 0 0 0 0 1.9458 8.3992 0.0344 N 0 0 0 0 0 0 1.6689 9.7643 0.0738 N 0 0 0 0 0 0 2.0681 1.0276 -0.1712 H 0 0 0 0 0 0 2.2466 3.4898 -0.1165 H 0 0 0 0 0 0 -2.0509 3.7947 0.1663 H 0 0 0 0 0 0 -0.1529 -0.0713 -0.0587 H 0 0 0 0 0 0 -0.6881 5.7120 0.1254 H 0 0 0 0 0 0 1.9993 5.7960 0.8405 H 0 0 0 0 0 0 1.8826 5.8401 -0.9201 H 0 0 0 0 0 0 2.9077 8.1013 -0.0400 H 0 0 0 0 0 0 0.7445 9.9019 -0.3372 H 0 0 0 0 0 0 1.6011 10.0592 1.0463 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00153718 > -2.27479 > 8.54969e-05 > 1 > ZINC00153718-53 $$$$ ZINC00153719 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.7621 -1.7743 1.6230 C 0 0 0 0 0 0 1.4845 -1.5854 1.0483 C 0 0 0 0 0 0 1.1242 -0.2843 0.6667 C 0 0 0 0 0 0 1.9789 0.7835 0.8411 C 0 0 0 0 0 0 3.2530 0.6225 1.4094 C 0 0 0 0 0 0 3.6477 -0.6777 1.8054 C 0 0 0 0 0 0 4.8650 -0.8473 2.3513 N 0 0 0 0 0 0 5.4916 -2.0693 2.8275 C 0 0 0 0 0 0 6.8956 -1.8112 3.3768 C 0 0 0 0 0 0 7.3608 -0.6693 3.3639 O 0 0 0 0 0 0 7.5676 -2.8640 3.8560 N 0 0 0 0 0 0 8.8565 -2.7075 4.3617 N 0 0 0 0 0 0 1.3859 1.9185 0.3900 O 0 0 0 0 0 0 0.1199 1.5301 -0.0785 C 0 0 0 0 0 0 -0.0318 0.1451 0.1011 O 0 0 0 0 0 0 3.0518 -2.7702 1.9209 H 0 0 0 0 0 0 0.8058 -2.4125 0.9061 H 0 0 0 0 0 0 3.9021 1.4761 1.5343 H 0 0 0 0 0 0 5.4809 -0.0462 2.4660 H 0 0 0 0 0 0 4.8774 -2.5103 3.6137 H 0 0 0 0 0 0 5.5571 -2.7872 2.0088 H 0 0 0 0 0 0 7.1607 -3.7879 3.8405 H 0 0 0 0 0 0 9.2810 -1.9145 3.8787 H 0 0 0 0 0 0 8.7953 -2.4493 5.3451 H 0 0 0 0 0 0 0.0315 1.7737 -1.1380 H 0 0 0 0 0 0 -0.6544 2.0587 0.4788 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 M END > ZINC00153719 > 8.5408 > 0.000112379 > 1 > ZINC00153719-54 $$$$ ZINC00167240 3D Structure written by MMmdl. 22 22 0 0 1 0 999 V2000 -3.1785 2.5912 -0.4628 C 0 0 0 0 0 0 -2.3260 1.4614 -0.6138 C 0 0 0 0 0 0 -1.1268 1.7950 -0.0458 C 0 0 0 0 0 0 -1.1856 3.0679 0.4503 O 0 0 0 0 0 0 -2.4372 3.5361 0.1879 C 0 0 0 0 0 0 0.1207 1.0179 0.0866 C 0 0 0 0 0 0 0.2134 -0.1270 -0.3526 O 0 0 0 0 0 0 1.1256 1.6446 0.7004 N 0 0 0 0 0 0 2.4846 1.1385 0.8316 C 0 0 0 0 0 0 3.4591 2.1521 0.2345 C 0 0 0 0 0 0 3.2202 3.3582 0.3161 O 0 0 0 0 0 0 4.5643 1.6735 -0.3510 N 0 0 0 0 0 0 5.5064 2.5438 -0.8967 N 0 0 0 0 0 0 -4.2028 2.6987 -0.7895 H 0 0 0 0 0 0 -2.5492 0.5125 -1.0801 H 0 0 0 0 0 0 -2.6340 4.5441 0.5249 H 0 0 0 0 0 0 0.9806 2.6157 0.9422 H 0 0 0 0 0 0 2.7141 1.0061 1.8888 H 0 0 0 0 0 0 2.6079 0.1673 0.3489 H 0 0 0 0 0 0 4.7346 0.6791 -0.4063 H 0 0 0 0 0 0 5.2978 2.6831 -1.8840 H 0 0 0 0 0 0 5.3892 3.4498 -0.4402 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 M END > ZINC00167240 > -19.6258 > 8.09345e-05 > 1 > ZINC00167240-55 $$$$ ZINC00174406 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -4.8875 1.0877 -0.0791 C 0 0 0 0 0 0 -3.6658 1.9228 0.0102 N 0 3 0 0 0 0 -2.4757 1.2735 0.0166 C 0 0 0 0 0 0 -1.2533 1.9687 0.1028 C 0 0 0 0 0 0 -1.2810 3.3751 0.1946 C 0 0 0 0 0 0 -2.5258 4.0335 0.1762 C 0 0 0 0 0 0 -3.7321 3.2907 0.0826 C 0 0 0 0 0 0 -5.0318 4.0119 0.0704 C 0 0 0 0 0 0 -5.1432 5.2712 0.1053 N 0 0 0 0 0 0 -6.5353 5.5826 0.0771 O 0 0 0 0 0 0 0.0207 1.1844 0.1626 C 0 0 0 0 0 0 0.0067 0.0194 0.5308 O 0 0 0 0 0 0 1.1256 1.7766 -0.2676 N 0 0 0 0 0 0 -5.4935 1.2557 0.8121 H 0 0 0 0 0 0 -5.4354 1.3610 -0.9819 H 0 0 0 0 0 0 -4.6291 0.0296 -0.1327 H 0 0 0 0 0 0 -2.5053 0.1937 -0.0340 H 0 0 0 0 0 0 -0.3686 3.9501 0.2949 H 0 0 0 0 0 0 -2.5558 5.1161 0.2464 H 0 0 0 0 0 0 -5.9388 3.4019 0.0294 H 0 0 0 0 0 0 -6.5441 6.5324 0.1135 H 0 0 0 0 0 0 1.9790 1.2362 -0.2444 H 0 0 0 0 0 0 1.1294 2.7216 -0.6132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 M CHG 1 2 1 M END > ZINC00174406 > -21.6004 > 0.00010689 > 1 > ZINC00174406-56 $$$$ ZINC00187326 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -0.7971 6.0526 -0.0882 C 0 0 0 0 0 0 -1.5352 4.8472 -0.1755 C 0 0 0 0 0 0 -0.8071 3.6492 -0.0957 C 0 0 0 0 0 0 0.5552 3.6328 0.0578 C 0 0 0 0 0 0 1.3184 4.8072 0.1476 C 0 0 0 0 0 0 0.6154 6.0332 0.0722 C 0 0 0 0 0 0 1.2899 7.1860 0.1517 N 0 0 0 0 0 0 0.9762 2.2135 0.0992 C 0 0 0 0 0 0 2.1355 1.8177 0.2261 O 0 0 0 0 0 0 -0.1506 1.4744 -0.0353 N 0 0 0 0 0 0 -1.2645 2.2382 -0.1565 C 0 0 0 0 0 0 -2.4309 1.8805 -0.3215 O 0 0 0 0 0 0 -0.1683 0.0097 0.0126 C 0 0 0 0 0 0 0.1648 -0.5108 1.4205 C 0 0 0 0 0 0 -0.7380 0.0549 2.3484 O 0 0 0 0 0 0 -1.3257 6.9930 -0.1463 H 0 0 0 0 0 0 -2.6090 4.8422 -0.2976 H 0 0 0 0 0 0 2.3913 4.7580 0.2679 H 0 0 0 0 0 0 0.8152 8.0772 0.1646 H 0 0 0 0 0 0 2.2842 7.2066 0.3276 H 0 0 0 0 0 0 -1.1426 -0.3724 -0.2985 H 0 0 0 0 0 0 0.5530 -0.3807 -0.7069 H 0 0 0 0 0 0 0.0788 -1.5982 1.4473 H 0 0 0 0 0 0 1.1894 -0.2664 1.7065 H 0 0 0 0 0 0 -0.5820 -0.3235 3.2019 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC00187326 > 4.0774 > 0.000109927 > 1 > ZINC00187326-57 $$$$ ZINC00191292 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -5.3082 1.1851 -0.1738 C 0 0 0 0 0 0 -4.7813 2.4830 -0.0352 C 0 0 0 0 0 0 -3.4053 2.6930 0.2268 C 0 0 0 0 0 0 -2.5536 1.5604 0.3143 C 0 0 0 0 0 0 -3.0848 0.2602 0.1757 C 0 0 0 0 0 0 -4.4579 0.0707 -0.0641 C 0 0 0 0 0 0 -4.9516 -1.1938 -0.1965 O 0 0 0 0 0 0 -1.2095 1.6978 0.5355 O 0 0 0 0 0 0 -2.8512 4.0730 0.3583 C 0 0 0 0 0 0 -3.3579 5.1128 0.8969 N 0 0 0 0 0 0 -4.5231 5.0441 1.6523 C 0 0 0 0 0 0 -5.6338 5.7497 1.2876 N 0 0 0 0 0 0 -6.4306 5.4310 2.2911 C 0 0 0 0 0 0 -5.8684 4.6137 3.1807 N 0 0 0 0 0 0 -6.2704 4.2403 4.0264 H 0 0 0 0 0 0 -4.6036 4.3462 2.7861 N 0 0 0 0 0 0 -7.7263 5.8754 2.4357 N 0 0 0 0 0 0 -6.3636 1.0619 -0.3678 H 0 0 0 0 0 0 -5.4484 3.3263 -0.1406 H 0 0 0 0 0 0 -2.4443 -0.6062 0.2482 H 0 0 0 0 0 0 -5.8826 -1.2280 -0.3553 H 0 0 0 0 0 0 -0.7542 0.8760 0.6412 H 0 0 0 0 0 0 -1.8612 4.1875 -0.0901 H 0 0 0 0 0 0 -8.2888 5.6908 3.2505 H 0 0 0 0 0 0 -8.0844 6.5439 1.7694 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC00191292 > -12.7489 > 6.26743e-05 > 1 > ZINC00191292-58 $$$$ ZINC00191294 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.1170 -0.7363 -0.0725 C 0 0 0 0 0 0 -0.0442 0.0590 -0.0403 C 0 0 0 0 0 0 0.0367 1.4706 -0.0178 C 0 0 0 0 0 0 1.3259 2.0759 -0.0286 C 0 0 0 0 0 0 2.4853 1.2741 -0.0609 C 0 0 0 0 0 0 2.3840 -0.1298 -0.0828 C 0 0 0 0 0 0 3.5020 -0.9103 -0.1141 O 0 0 0 0 0 0 1.5010 3.4326 -0.0086 O 0 0 0 0 0 0 -1.2385 2.2340 0.0157 C 0 0 0 0 0 0 -1.3297 3.5033 0.0385 N 0 0 0 0 0 0 -2.5695 4.1490 0.0695 C 0 0 0 0 0 0 -2.5947 5.5126 0.0928 N 0 0 0 0 0 0 -3.8995 5.7119 0.1174 C 0 0 0 0 0 0 -4.6094 4.5850 0.1099 N 0 0 0 0 0 0 -5.6125 4.4825 0.1245 H 0 0 0 0 0 0 -3.7574 3.5352 0.0785 N 0 0 0 0 0 0 -4.5055 6.9482 0.1480 N 0 0 0 0 0 0 1.0363 -1.8139 -0.0893 H 0 0 0 0 0 0 -1.0066 -0.4320 -0.0329 H 0 0 0 0 0 0 3.4527 1.7544 -0.0685 H 0 0 0 0 0 0 4.3092 -0.4185 -0.1189 H 0 0 0 0 0 0 0.6730 3.9037 0.0128 H 0 0 0 0 0 0 -2.1400 1.6145 0.0199 H 0 0 0 0 0 0 -5.5032 7.0843 0.1665 H 0 0 0 0 0 0 -3.9257 7.7748 0.1525 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC00191294 > -19.7993 > 0.000133074 > 1 > ZINC00191294-59 $$$$ ZINC00191299 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -5.4243 1.2388 -0.3435 C 0 0 0 0 0 0 -4.6584 0.0802 -0.1244 C 0 0 0 0 0 0 -3.3041 0.1952 0.2384 C 0 0 0 0 0 0 -2.7087 1.4631 0.3898 C 0 0 0 0 0 0 -3.4709 2.6399 0.1643 C 0 0 0 0 0 0 -4.8309 2.5079 -0.2046 C 0 0 0 0 0 0 -2.8538 3.9913 0.2544 C 0 0 0 0 0 0 -3.2851 5.0370 0.8395 N 0 0 0 0 0 0 -4.4134 4.9770 1.6499 C 0 0 0 0 0 0 -5.5440 5.6711 1.3304 N 0 0 0 0 0 0 -6.2928 5.3505 2.3700 C 0 0 0 0 0 0 -5.6820 4.5468 3.2405 N 0 0 0 0 0 0 -6.0443 4.1738 4.1043 H 0 0 0 0 0 0 -4.4317 4.2913 2.7933 N 0 0 0 0 0 0 -7.5856 5.7820 2.5689 N 0 0 0 0 0 0 -1.3948 1.5041 0.7700 O 0 0 0 0 0 0 -6.4645 1.1565 -0.6251 H 0 0 0 0 0 0 -5.1072 -0.8965 -0.2335 H 0 0 0 0 0 0 -2.7182 -0.6963 0.4103 H 0 0 0 0 0 0 -5.4279 3.3894 -0.3940 H 0 0 0 0 0 0 -1.8957 4.0703 -0.2654 H 0 0 0 0 0 0 -8.1251 5.5679 3.3920 H 0 0 0 0 0 0 -7.9925 6.4224 1.9030 H 0 0 0 0 0 0 -1.1435 2.2957 1.2221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 M END > ZINC00191299 > -12.0915 > 8.01494e-05 > 1 > ZINC00191299-60 $$$$ ZINC00206538 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -2.5927 -0.4669 0.0776 C 0 0 0 0 0 0 -2.9181 0.8941 0.2479 C 0 0 0 0 0 0 -4.2285 1.2836 0.6089 C 0 0 0 0 0 0 -5.2030 0.2784 0.8021 C 0 0 0 0 0 0 -4.8758 -1.0818 0.6330 C 0 0 0 0 0 0 -3.5704 -1.4698 0.2534 C 0 0 0 0 0 0 -3.1827 -2.8959 0.0862 C 0 0 0 0 0 0 -3.8230 -3.8788 -0.4166 N 0 0 0 0 0 0 -4.9716 -3.7333 -1.1189 C 0 0 0 0 0 0 -5.8082 -4.7726 -1.0759 N 0 0 0 0 0 0 -5.6721 -5.6336 -0.5681 H 0 0 0 0 0 0 -6.9021 -4.5176 -1.8273 N 0 0 0 0 0 0 -6.6234 -3.3121 -2.2965 C 0 0 0 0 0 0 -5.4383 -2.7700 -1.9131 N 0 0 0 0 0 0 -7.4820 -2.6233 -3.1397 N 0 0 0 0 0 0 -4.5704 2.7105 0.7844 N 0 3 0 0 0 0 -5.7166 2.9957 1.1160 O 0 0 0 0 0 0 -3.6892 3.5435 0.5964 O 0 5 0 0 0 0 -1.5840 -0.7361 -0.2027 H 0 0 0 0 0 0 -2.1554 1.6448 0.0971 H 0 0 0 0 0 0 -6.2122 0.5492 1.0784 H 0 0 0 0 0 0 -5.6420 -1.8288 0.7856 H 0 0 0 0 0 0 -2.1864 -3.1152 0.4786 H 0 0 0 0 0 0 -8.2180 -3.1551 -3.5744 H 0 0 0 0 0 0 -7.0987 -1.8372 -3.6381 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00206538 > -22.7937 > 5.53329e-05 > 1 > ZINC00206538-61 $$$$ ZINC00206540 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -0.0170 1.1050 -0.0245 C 0 0 0 0 0 0 1.1992 1.8179 -0.0159 C 0 0 0 0 0 0 1.2077 3.2314 0.0196 C 0 0 0 0 0 0 -0.0298 3.9146 0.0463 C 0 0 0 0 0 0 -1.2457 3.2016 0.0377 C 0 0 0 0 0 0 -1.2518 1.7886 0.0022 C 0 0 0 0 0 0 -2.5172 1.0208 -0.0073 C 0 0 0 0 0 0 -3.6772 1.5418 0.0135 N 0 0 0 0 0 0 -4.7639 0.7335 0.0026 C 0 0 0 0 0 0 -5.9438 1.3578 0.0031 N 0 0 0 0 0 0 -6.0964 2.3549 0.0085 H 0 0 0 0 0 0 -6.9472 0.4526 -0.0084 N 0 0 0 0 0 0 -6.2740 -0.6866 -0.0196 C 0 0 0 0 0 0 -4.9181 -0.5922 -0.0060 N 0 0 0 0 0 0 -6.9023 -1.9229 -0.0343 N 0 0 0 0 0 0 2.4828 3.9786 0.0287 N 0 3 0 0 0 0 3.5288 3.3379 0.0047 O 0 0 0 0 0 0 2.4351 5.2041 0.0601 O 0 5 0 0 0 0 0.0063 0.0243 -0.0520 H 0 0 0 0 0 0 2.1330 1.2737 -0.0369 H 0 0 0 0 0 0 -0.0492 4.9950 0.0735 H 0 0 0 0 0 0 -2.1777 3.7492 0.0585 H 0 0 0 0 0 0 -2.3961 -0.0669 -0.0349 H 0 0 0 0 0 0 -7.8875 -1.9436 0.1718 H 0 0 0 0 0 0 -6.3428 -2.7316 0.1796 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00206540 > -30.4258 > 0.000149797 > 1 > ZINC00206540-62 $$$$ ZINC00210838 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -0.1370 0.3871 0.7049 C 0 0 0 0 0 0 0.3765 -1.3422 0.4729 S 0 0 0 0 0 0 1.3455 -1.7120 1.5113 O 0 0 0 0 0 0 -0.8123 -2.1589 0.2054 O 0 0 0 0 0 0 1.2347 -1.3070 -1.0198 N 0 0 0 0 0 0 2.4307 -0.7728 -1.3384 C 0 0 0 0 0 0 3.2345 -0.0861 -0.3812 C 0 0 0 0 0 0 4.4858 0.4725 -0.7341 C 0 0 0 0 0 0 4.8970 0.3203 -2.0654 C 0 0 0 0 0 0 4.1298 -0.3425 -2.9978 C 0 0 0 0 0 0 2.8857 -0.9077 -2.6760 C 0 0 0 0 0 0 4.8448 -0.2995 -4.1987 N 0 0 0 0 0 0 4.5430 -0.7039 -5.0701 H 0 0 0 0 0 0 6.0003 0.3586 -4.0150 C 0 0 0 0 0 0 6.8521 0.5717 -4.8662 O 0 0 0 0 0 0 6.0506 0.7419 -2.7296 N 0 0 0 0 0 0 6.8086 1.2527 -2.3071 H 0 0 0 0 0 0 0.7403 1.0231 0.7833 H 0 0 0 0 0 0 -0.7556 0.6903 -0.1365 H 0 0 0 0 0 0 -0.7160 0.4456 1.6246 H 0 0 0 0 0 0 0.8222 -1.9189 -1.7067 H 0 0 0 0 0 0 2.9122 0.0118 0.6443 H 0 0 0 0 0 0 5.0954 0.9868 -0.0058 H 0 0 0 0 0 0 2.3043 -1.4217 -3.4272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 M END > ZINC00210838 > -49.8803 > 0.000249003 > 1 > ZINC00210838-63 $$$$ ZINC00218497 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.2729 0.2722 0.0349 C 0 0 0 0 0 0 2.6068 1.6154 0.0567 C 0 0 0 0 0 0 1.2118 1.9256 0.0545 C 0 0 0 0 0 0 1.0650 3.2327 0.0786 N 0 0 0 0 0 0 2.3630 3.7577 0.0963 O 0 0 0 0 0 0 3.3065 2.7239 0.0820 N 0 0 0 0 0 0 0.0868 0.9428 0.0291 C 0 0 0 0 0 0 0.2585 -0.2770 0.0067 O 0 0 0 0 0 0 -1.1300 1.5104 0.0328 N 0 0 0 0 0 0 -2.2966 0.8211 0.0128 N 0 0 0 0 0 0 -3.3887 1.4996 0.0194 C 0 0 0 0 0 0 -4.7294 0.8746 -0.0004 C 0 0 0 0 0 0 -5.8446 1.7433 0.0097 C 0 0 0 0 0 0 -7.1581 1.2371 -0.0076 C 0 0 0 0 0 0 -7.3768 -0.1503 -0.0355 C 0 0 0 0 0 0 -6.2781 -1.0305 -0.0459 C 0 0 0 0 0 0 -4.9597 -0.5312 -0.0287 C 0 0 0 0 0 0 -3.9420 -1.4447 -0.0402 O 0 0 0 0 0 0 -8.6541 -0.6276 -0.0521 O 0 0 0 0 0 0 2.9942 -0.2890 -0.8571 H 0 0 0 0 0 0 4.3596 0.3599 0.0429 H 0 0 0 0 0 0 2.9839 -0.3227 0.9014 H 0 0 0 0 0 0 -1.1818 2.5199 0.0519 H 0 0 0 0 0 0 -3.3465 2.5902 0.0405 H 0 0 0 0 0 0 -5.7049 2.8142 0.0311 H 0 0 0 0 0 0 -8.0005 1.9141 0.0004 H 0 0 0 0 0 0 -6.4317 -2.0994 -0.0673 H 0 0 0 0 0 0 -3.0876 -1.0239 -0.0272 H 0 0 0 0 0 0 -8.7093 -1.5711 -0.0705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00218497 > 24.4057 > 4.40108e-05 > 1 > ZINC00218497-64 $$$$ ZINC00240999 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.1362 1.8102 -0.8426 C 0 0 0 0 0 0 0.0844 1.1074 -0.7989 C 0 0 0 0 0 0 1.2072 1.7065 -0.2038 C 0 0 0 0 0 0 1.1205 2.9928 0.3551 C 0 0 0 0 0 0 -0.0942 3.7015 0.3009 C 0 0 0 0 0 0 -1.2369 3.1093 -0.2849 C 0 0 0 0 0 0 -2.5079 3.8878 -0.3313 C 0 0 0 0 0 0 -2.4946 5.1128 -0.4508 O 0 0 0 0 0 0 -3.7948 3.1430 -0.2255 C 0 0 0 0 0 0 -4.9227 3.6074 -0.9427 C 0 0 0 0 0 0 -6.1584 2.9371 -0.8448 C 0 0 0 0 0 0 -6.2672 1.8029 -0.0228 C 0 0 0 0 0 0 -5.1537 1.3273 0.6909 C 0 0 0 0 0 0 -3.9228 2.0044 0.6065 C 0 0 0 0 0 0 -5.2886 0.2185 1.4359 N 0 0 0 0 0 0 -7.4509 1.1580 0.1464 O 0 0 0 0 0 0 2.2075 3.5154 0.9448 N 0 0 0 0 0 0 2.4175 1.0905 -0.1870 O 0 0 0 0 0 0 -1.9886 1.3490 -1.3216 H 0 0 0 0 0 0 0.1662 0.1229 -1.2362 H 0 0 0 0 0 0 -0.1646 4.6975 0.7157 H 0 0 0 0 0 0 -4.8439 4.4876 -1.5662 H 0 0 0 0 0 0 -7.0219 3.3002 -1.3829 H 0 0 0 0 0 0 -3.0737 1.6522 1.1745 H 0 0 0 0 0 0 -4.4485 -0.1128 1.8882 H 0 0 0 0 0 0 -5.7797 -0.5351 0.9735 H 0 0 0 0 0 0 -7.3433 0.6457 0.9370 H 0 0 0 0 0 0 2.6729 2.8899 1.5889 H 0 0 0 0 0 0 2.0831 4.4330 1.3489 H 0 0 0 0 0 0 3.0394 1.7836 -0.0050 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00240999 > -31.4327 > 0.000108003 > 1 > ZINC00240999-65 $$$$ ZINC00241041 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.4176 -3.6109 -3.3735 C 0 0 0 0 0 0 -1.4277 -2.5316 -2.4646 C 0 0 0 0 0 0 -1.4170 -2.8033 -1.0850 C 0 0 0 0 0 0 -1.3949 -4.1381 -0.5903 C 0 0 0 0 0 0 -1.3830 -5.1986 -1.5158 C 0 0 0 0 0 0 -1.3953 -4.9511 -2.9101 C 0 0 0 0 0 0 -1.3834 -6.0789 -3.8659 N 0 3 0 0 0 0 -1.3934 -5.8206 -5.0650 O 0 0 0 0 0 0 -1.3603 -7.2185 -3.4121 O 0 5 0 0 0 0 -1.3779 -4.1597 0.7882 N 0 0 0 0 0 0 -1.4059 -2.8639 1.0986 C 0 0 0 0 0 0 -1.4177 -2.0032 0.0498 N 0 0 0 0 0 0 -1.4311 -0.5499 0.0746 C 0 0 0 0 0 0 -0.0130 0.0220 -0.0471 C 0 0 0 0 0 0 -0.0783 1.4299 -0.0083 O 0 0 0 0 0 0 -1.4339 -2.3940 2.5216 C 0 0 0 0 0 0 -2.7019 -1.9016 2.9063 O 0 0 0 0 0 0 -1.4295 -3.4162 -4.4382 H 0 0 0 0 0 0 -1.4496 -1.5122 -2.8198 H 0 0 0 0 0 0 -1.3665 -6.2125 -1.1468 H 0 0 0 0 0 0 -1.9121 -0.2017 0.9888 H 0 0 0 0 0 0 -2.0547 -0.1952 -0.7471 H 0 0 0 0 0 0 0.4505 -0.2934 -0.9832 H 0 0 0 0 0 0 0.6197 -0.3326 0.7677 H 0 0 0 0 0 0 0.7926 1.7845 -0.1140 H 0 0 0 0 0 0 -1.1648 -3.2254 3.1748 H 0 0 0 0 0 0 -0.6781 -1.6214 2.6655 H 0 0 0 0 0 0 -2.6945 -1.7499 3.8379 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00241041 > 7.10658 > 6.68741e-05 > 1 > ZINC00241041-66 $$$$ ZINC00241042 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.3897 -3.6081 -3.3766 C 0 0 0 0 0 0 -1.4122 -2.5357 -2.4639 C 0 0 0 0 0 0 -1.4094 -2.8100 -1.0839 C 0 0 0 0 0 0 -1.3840 -4.1446 -0.5881 C 0 0 0 0 0 0 -1.3605 -5.2045 -1.5211 C 0 0 0 0 0 0 -1.3648 -4.9372 -2.9059 C 0 0 0 0 0 0 -1.3425 -5.9459 -3.7836 N 0 0 0 0 0 0 -1.3758 -4.1650 0.7933 N 0 0 0 0 0 0 -1.4093 -2.8688 1.1005 C 0 0 0 0 0 0 -1.4195 -2.0090 0.0509 N 0 0 0 0 0 0 -1.4363 -0.5559 0.0736 C 0 0 0 0 0 0 -0.0201 0.0173 -0.0612 C 0 0 0 0 0 0 -0.0827 1.4253 -0.0115 O 0 0 0 0 0 0 -1.4406 -2.3970 2.5226 C 0 0 0 0 0 0 -2.7093 -1.9049 2.9066 O 0 0 0 0 0 0 -1.3920 -3.4001 -4.4376 H 0 0 0 0 0 0 -1.4353 -1.5172 -2.8175 H 0 0 0 0 0 0 -1.3379 -6.2129 -1.1421 H 0 0 0 0 0 0 -1.4522 -5.7802 -4.7739 H 0 0 0 0 0 0 -1.4390 -6.9067 -3.4879 H 0 0 0 0 0 0 -1.9100 -0.2072 0.9914 H 0 0 0 0 0 0 -2.0674 -0.2042 -0.7436 H 0 0 0 0 0 0 0.4319 -0.2927 -1.0048 H 0 0 0 0 0 0 0.6223 -0.3436 0.7433 H 0 0 0 0 0 0 0.7864 1.7782 -0.1350 H 0 0 0 0 0 0 -1.1713 -3.2272 3.1771 H 0 0 0 0 0 0 -0.6854 -1.6237 2.6663 H 0 0 0 0 0 0 -2.7014 -1.7521 3.8377 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 M END > ZINC00241042 > -5.11552 > 0.000165722 > 1 > ZINC00241042-67 $$$$ ZINC00242136 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.3450 -0.0673 -0.0441 C 0 0 0 0 0 0 -1.0968 -0.7444 -0.0738 O 0 0 0 0 0 0 0.0552 0.0151 -0.0706 C 0 0 0 0 0 0 0.0865 1.4315 -0.0396 C 0 0 0 0 0 0 1.3160 2.1293 -0.0386 C 0 0 0 0 0 0 2.5240 1.3950 -0.0691 C 0 0 0 0 0 0 2.5025 -0.0117 -0.1000 C 0 0 0 0 0 0 1.2726 -0.6910 -0.1005 C 0 0 0 0 0 0 1.2375 -2.0502 -0.1302 O 0 0 0 0 0 0 1.3161 3.6080 -0.0059 C 0 0 0 0 0 0 2.3588 4.3303 -0.0022 N 0 0 0 0 0 0 2.2361 5.7206 0.0300 N 0 0 0 0 0 0 3.2885 6.5565 0.0362 C 0 0 0 0 0 0 2.9313 7.8262 0.0685 N 0 0 0 0 0 0 1.5534 7.7610 0.0832 N 0 0 0 0 0 0 1.1367 6.5262 0.0608 N 0 0 0 0 0 0 4.5890 6.0880 0.0105 N 0 0 0 0 0 0 -2.4524 0.5322 0.8609 H 0 0 0 0 0 0 -2.4734 0.5716 -0.9190 H 0 0 0 0 0 0 -3.1523 -0.7997 -0.0508 H 0 0 0 0 0 0 -0.8295 2.0018 -0.0162 H 0 0 0 0 0 0 3.4767 1.9052 -0.0690 H 0 0 0 0 0 0 3.4268 -0.5705 -0.1232 H 0 0 0 0 0 0 0.3322 -2.3311 -0.1257 H 0 0 0 0 0 0 0.3243 4.0699 0.0160 H 0 0 0 0 0 0 4.7674 5.0968 -0.0137 H 0 0 0 0 0 0 5.3666 6.7274 0.0154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00242136 > -16.0415 > 0.000138763 > 1 > ZINC00242136-68 $$$$ ZINC00243959 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.2849 2.3422 -0.1587 C 0 0 0 0 0 0 -0.0597 1.4770 -0.1589 C 0 0 0 0 0 0 -0.0210 0.0406 -0.0842 C 0 0 0 0 0 0 -1.0003 -0.9748 0.0096 C 0 0 0 0 0 0 -0.6535 -2.3467 0.0599 C 0 0 0 0 0 0 0.7131 -2.7109 0.0129 C 0 0 0 0 0 0 1.7144 -1.7239 -0.0811 C 0 0 0 0 0 0 1.3416 -0.3706 -0.1254 C 0 0 0 0 0 0 2.0763 0.7898 -0.2170 N 0 0 0 0 0 0 3.0728 0.8437 -0.3585 H 0 0 0 0 0 0 1.2465 1.9056 -0.2272 C 0 0 0 0 0 0 1.8502 3.2539 -0.3314 C 0 0 0 0 0 0 1.2548 4.1821 -0.8733 O 0 0 0 0 0 0 3.0483 3.4082 0.2485 N 0 0 0 0 0 0 3.7086 4.6362 0.2097 N 0 0 0 0 0 0 -1.7052 -3.3814 0.1588 N 0 3 0 0 0 0 -2.8749 -3.0135 0.1996 O 0 0 0 0 0 0 -1.3580 -4.5573 0.1968 O 0 5 0 0 0 0 -1.2322 3.1014 0.6219 H 0 0 0 0 0 0 -1.3971 2.8610 -1.1114 H 0 0 0 0 0 0 -2.1920 1.7620 0.0088 H 0 0 0 0 0 0 -2.0414 -0.6912 0.0407 H 0 0 0 0 0 0 0.9917 -3.7554 0.0483 H 0 0 0 0 0 0 2.7543 -2.0119 -0.1183 H 0 0 0 0 0 0 3.4563 2.6501 0.7727 H 0 0 0 0 0 0 3.3674 5.1434 -0.6085 H 0 0 0 0 0 0 3.4363 5.1838 1.0245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00243959 > 13.307 > 0.00010382 > 1 > ZINC00243959-69 $$$$ ZINC00257895 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -0.1373 0.0280 0.3765 C 0 0 0 0 0 0 -0.0443 1.4344 0.3850 C 0 0 0 0 0 0 1.1270 2.0838 -0.0715 C 0 0 0 0 0 0 2.2052 1.2937 -0.5351 C 0 0 0 0 0 0 2.1136 -0.1126 -0.5440 C 0 0 0 0 0 0 0.9398 -0.7499 -0.0935 C 0 0 0 0 0 0 0.8467 -2.2639 -0.0918 C 0 0 0 0 0 0 1.2147 -2.8147 -1.3452 O 0 0 0 0 0 0 1.2084 -4.1488 -1.4964 C 0 0 0 0 0 0 0.9068 -4.9508 -0.6187 O 0 0 0 0 0 0 1.5910 -4.4851 -2.7820 N 0 0 0 0 0 0 1.9269 -3.5946 -3.8012 N 0 0 0 0 0 0 1.2229 3.5585 -0.0631 N 0 3 0 0 0 0 0.2614 4.1989 0.3503 O 0 0 0 0 0 0 2.2593 4.0738 -0.4703 O 0 5 0 0 0 0 -1.0394 -0.4509 0.7299 H 0 0 0 0 0 0 -0.8792 2.0186 0.7453 H 0 0 0 0 0 0 3.1105 1.7681 -0.8865 H 0 0 0 0 0 0 2.9450 -0.7046 -0.8999 H 0 0 0 0 0 0 1.5012 -2.6544 0.6889 H 0 0 0 0 0 0 -0.1710 -2.5696 0.1557 H 0 0 0 0 0 0 1.6263 -5.4760 -2.9768 H 0 0 0 0 0 0 1.0873 -3.3702 -4.3320 H 0 0 0 0 0 0 2.2529 -2.7313 -3.3680 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC00257895 > 3.2715 > 0.000163498 > 1 > ZINC00257895-70 $$$$ ZINC00275848 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.1508 0.2647 -0.0721 C 0 0 0 0 0 0 1.3013 -0.4903 0.2282 C 0 0 0 0 0 0 2.1327 -0.1151 1.2992 C 0 0 0 0 0 0 1.8100 1.0134 2.0775 C 0 0 0 0 0 0 0.6585 1.7673 1.7775 C 0 0 0 0 0 0 -0.1724 1.4073 0.6903 C 0 0 0 0 0 0 -1.3872 2.1741 0.3501 C 0 0 0 0 0 0 -1.4770 3.4572 0.2519 N 0 0 0 0 0 0 -0.3596 4.2230 0.3548 N 0 0 0 0 0 0 -0.3366 5.5656 0.3269 C 0 0 0 0 0 0 -1.3481 6.2560 0.1813 O 0 0 0 0 0 0 1.0349 6.1440 0.4869 C 0 0 0 0 0 0 1.4218 7.5199 0.4084 C 0 0 0 0 0 0 2.7055 7.6585 0.6067 N 0 0 0 0 0 0 3.1717 6.3551 0.8199 O 0 0 0 0 0 0 2.1151 5.4348 0.7417 N 0 0 0 0 0 0 0.6145 8.6371 0.1593 N 0 0 0 0 0 0 3.2432 -0.8539 1.5760 O 0 0 0 0 0 0 -0.4764 -0.0353 -0.8995 H 0 0 0 0 0 0 1.5475 -1.3596 -0.3648 H 0 0 0 0 0 0 2.4331 1.3066 2.9098 H 0 0 0 0 0 0 0.4101 2.6172 2.3975 H 0 0 0 0 0 0 -2.2894 1.5936 0.1529 H 0 0 0 0 0 0 0.5177 3.7321 0.4625 H 0 0 0 0 0 0 -0.3870 8.5337 0.0481 H 0 0 0 0 0 0 0.9969 9.5699 0.1670 H 0 0 0 0 0 0 3.7545 -0.5304 2.3017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC00275848 > 35.2422 > 9.57262e-05 > 1 > ZINC00275848-71 $$$$ ZINC00281798 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 5.1740 7.2675 -4.1573 C 0 0 0 0 0 0 4.9459 6.1801 -3.2722 O 0 0 0 0 0 0 4.8526 4.9136 -3.8029 C 0 0 0 0 0 0 4.9687 4.6131 -5.1818 C 0 0 0 0 0 0 4.8589 3.2828 -5.6336 C 0 0 0 0 0 0 4.6315 2.2280 -4.7192 C 0 0 0 0 0 0 4.5163 2.5306 -3.3457 C 0 0 0 0 0 0 4.6263 3.8605 -2.8967 C 0 0 0 0 0 0 4.5116 0.8263 -5.1564 C 0 0 0 0 0 0 4.6087 0.4920 -6.3999 N 0 0 0 0 0 0 4.4485 -0.8782 -6.4373 N 0 0 0 0 0 0 4.4991 -1.5422 -7.6177 C 0 0 0 0 0 0 4.3388 -2.8851 -7.6245 N 0 0 0 0 0 0 4.3501 -3.8045 -8.7265 N 0 3 0 0 0 0 4.5296 -3.3344 -9.8428 O 0 0 0 0 0 0 4.1756 -4.9717 -8.4140 O 0 5 0 0 0 0 6.1215 7.1592 -4.6868 H 0 0 0 0 0 0 4.3641 7.3700 -4.8807 H 0 0 0 0 0 0 5.2219 8.1935 -3.5842 H 0 0 0 0 0 0 5.1423 5.3883 -5.9127 H 0 0 0 0 0 0 4.9525 3.0892 -6.6919 H 0 0 0 0 0 0 4.3425 1.7519 -2.6172 H 0 0 0 0 0 0 4.5366 4.0823 -1.8425 H 0 0 0 0 0 0 4.3363 0.0948 -4.3621 H 0 0 0 0 0 0 4.2944 -1.3513 -5.5547 H 0 0 0 0 0 0 4.7588 -1.2493 -9.6535 H 0 0 0 0 0 0 4.1830 -3.3996 -6.7724 H 0 0 0 0 0 0 4.7090 -0.8183 -8.7334 N 0 3 0 0 0 0 4.8196 0.1858 -8.6437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 28 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 M CHG 3 14 1 16 -1 28 1 M END > ZINC00281798 > 24.8127 > 8.55199e-05 > 1 > ZINC00281798-72 $$$$ ZINC00283814 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.9690 -0.2878 0.4288 C 0 0 0 0 0 0 3.6062 -0.7319 -0.0773 C 0 0 0 0 0 0 3.4047 -1.9676 -0.5740 C 0 0 0 0 0 0 2.0862 -2.4215 -1.0723 C 0 0 0 0 0 0 1.9136 -3.5509 -1.5231 O 0 0 0 0 0 0 1.0694 -1.5093 -1.0018 O 0 0 0 0 0 0 1.2326 -0.2356 -0.5011 C 0 0 0 0 0 0 2.4819 0.2153 -0.0211 C 0 0 0 0 0 0 2.5987 1.5292 0.4825 C 0 0 0 0 0 0 1.4809 2.3856 0.5076 C 0 0 0 0 0 0 0.2253 1.9392 0.0276 C 0 0 0 0 0 0 0.1188 0.6268 -0.4730 C 0 0 0 0 0 0 -0.9183 2.7072 0.0142 O 0 0 0 0 0 0 -0.8406 4.0410 0.5176 C 0 0 0 0 0 0 -2.2102 4.7181 0.4138 C 0 0 0 0 0 0 -2.3676 5.8639 0.8339 O 0 0 0 0 0 0 -3.2032 4.0150 -0.1467 N 0 0 0 0 0 0 -4.4777 4.5618 -0.2939 N 0 0 0 0 0 0 5.3270 0.5717 -0.1388 H 0 0 0 0 0 0 4.9155 -0.0130 1.4827 H 0 0 0 0 0 0 5.7087 -1.0831 0.3297 H 0 0 0 0 0 0 4.2146 -2.6796 -0.6252 H 0 0 0 0 0 0 3.5431 1.8965 0.8548 H 0 0 0 0 0 0 1.6174 3.3814 0.9014 H 0 0 0 0 0 0 -0.8325 0.2730 -0.8423 H 0 0 0 0 0 0 -0.5340 4.0408 1.5646 H 0 0 0 0 0 0 -0.1218 4.6284 -0.0554 H 0 0 0 0 0 0 -3.0158 3.0796 -0.4840 H 0 0 0 0 0 0 -5.0393 4.3185 0.5201 H 0 0 0 0 0 0 -4.3789 5.5779 -0.2931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00283814 > 15.0263 > 0.000106961 > 1 > ZINC00283814-73 $$$$ ZINC00293876 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 0.8988 1.9297 -0.6664 C 0 0 0 0 0 0 -0.2162 1.2346 -0.1717 C 0 0 0 0 0 0 -1.2528 1.9673 0.4284 C 0 0 0 0 0 0 -1.2295 3.3072 0.5545 N 0 0 0 0 0 0 -0.1554 3.9840 0.0767 C 0 0 0 0 0 0 0.9288 3.3271 -0.5398 C 0 0 0 0 0 0 -0.1490 5.4852 0.2212 C 0 0 0 0 0 0 0.7860 6.1822 -0.1751 O 0 0 0 0 0 0 -1.2407 5.9883 0.7987 N 0 0 0 0 0 0 -1.5632 7.3985 0.9546 C 0 0 0 0 0 0 -2.8981 7.6977 0.2743 C 0 0 0 0 0 0 -3.7926 6.8510 0.2680 O 0 0 0 0 0 0 -3.0459 8.9054 -0.2852 N 0 0 0 0 0 0 -4.2457 9.2538 -0.9033 N 0 0 0 0 0 0 1.7160 1.4008 -1.1349 H 0 0 0 0 0 0 -0.2792 0.1596 -0.2498 H 0 0 0 0 0 0 -2.1245 1.4635 0.8193 H 0 0 0 0 0 0 1.7700 3.8971 -0.9097 H 0 0 0 0 0 0 -1.9604 5.3002 0.9919 H 0 0 0 0 0 0 -1.6496 7.6263 2.0170 H 0 0 0 0 0 0 -0.7790 8.0397 0.5482 H 0 0 0 0 0 0 -2.2968 9.5830 -0.2668 H 0 0 0 0 0 0 -4.1892 9.0208 -1.8934 H 0 0 0 0 0 0 -4.9789 8.6650 -0.5048 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC00293876 > -52.7247 > 7.67616e-05 > 1 > ZINC00293876-74 $$$$ ZINC00293880 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.0463 -1.7062 1.8356 C 0 0 0 0 0 0 1.7283 -1.6784 1.3235 C 0 0 0 0 0 0 1.2745 -0.4817 0.7485 C 0 0 0 0 0 0 2.0790 0.6359 0.6739 C 0 0 0 0 0 0 3.3905 0.6351 1.1735 C 0 0 0 0 0 0 3.8777 -0.5512 1.7757 C 0 0 0 0 0 0 5.2813 -0.5844 2.3036 C 0 0 0 0 0 0 6.1751 0.0864 1.7925 O 0 0 0 0 0 0 5.4698 -1.3440 3.3841 N 0 0 0 0 0 0 6.7611 -1.6508 3.9823 C 0 0 0 0 0 0 6.9293 -3.1682 4.0448 C 0 0 0 0 0 0 5.9364 -3.8950 4.1252 O 0 0 0 0 0 0 8.1779 -3.6511 4.0223 N 0 0 0 0 0 0 8.4040 -5.0244 4.0981 N 0 0 0 0 0 0 1.4015 1.6440 0.0693 O 0 0 0 0 0 0 0.1346 1.1231 -0.2411 C 0 0 0 0 0 0 0.0664 -0.2111 0.1932 O 0 0 0 0 0 0 3.4166 -2.6273 2.2633 H 0 0 0 0 0 0 1.0905 -2.5490 1.3645 H 0 0 0 0 0 0 4.0095 1.5179 1.0994 H 0 0 0 0 0 0 4.6934 -1.8981 3.7142 H 0 0 0 0 0 0 7.5872 -1.2054 3.4246 H 0 0 0 0 0 0 6.7930 -1.2445 4.9932 H 0 0 0 0 0 0 8.9746 -3.0330 3.9558 H 0 0 0 0 0 0 7.5812 -5.4499 4.5279 H 0 0 0 0 0 0 8.4737 -5.4035 3.1551 H 0 0 0 0 0 0 -0.0231 1.1651 -1.3195 H 0 0 0 0 0 0 -0.6354 1.7112 0.2595 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00293880 > -15.5301 > 0.000128399 > 1 > ZINC00293880-75 $$$$ ZINC00293884 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -3.3704 -1.2863 0.1316 C 0 0 0 0 0 0 -4.6508 -0.7199 0.0021 C 0 0 0 0 0 0 -4.7868 0.6657 -0.1978 C 0 0 0 0 0 0 -3.6494 1.4940 -0.2625 C 0 0 0 0 0 0 -2.3501 0.9368 -0.1041 C 0 0 0 0 0 0 -2.2286 -0.4640 0.0742 C 0 0 0 0 0 0 -1.1119 1.7946 -0.1594 C 0 0 0 0 0 0 -1.0889 2.8453 -0.8019 O 0 0 0 0 0 0 -0.0797 1.3791 0.5790 N 0 0 0 0 0 0 1.2580 1.9543 0.5612 C 0 0 0 0 0 0 2.2679 0.8487 0.2553 C 0 0 0 0 0 0 2.0003 -0.3228 0.5317 O 0 0 0 0 0 0 3.4303 1.2124 -0.3008 N 0 0 0 0 0 0 4.3938 0.2545 -0.6131 N 0 0 0 0 0 0 -3.8473 2.8281 -0.4837 O 0 0 0 0 0 0 -3.2636 -2.3528 0.2708 H 0 0 0 0 0 0 -5.5294 -1.3468 0.0450 H 0 0 0 0 0 0 -5.7706 1.0981 -0.3110 H 0 0 0 0 0 0 -1.2560 -0.9275 0.1600 H 0 0 0 0 0 0 -0.1614 0.4889 1.0484 H 0 0 0 0 0 0 1.3490 2.7551 -0.1751 H 0 0 0 0 0 0 1.4776 2.3818 1.5394 H 0 0 0 0 0 0 3.6157 2.1772 -0.5374 H 0 0 0 0 0 0 4.9907 0.1046 0.1987 H 0 0 0 0 0 0 3.9101 -0.6272 -0.7897 H 0 0 0 0 0 0 -3.0266 3.2662 -0.6899 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC00293884 > -12.5124 > 5.328e-05 > 1 > ZINC00293884-76 $$$$ ZINC00293891 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.2291 -0.3115 -0.1477 C 0 0 0 0 0 0 -2.2805 1.1069 -0.1153 O 0 0 0 0 0 0 -1.0906 1.8003 -0.0819 C 0 0 0 0 0 0 0.1880 1.1902 -0.0577 C 0 0 0 0 0 0 1.3531 1.9805 -0.0314 C 0 0 0 0 0 0 1.2568 3.3847 -0.0210 C 0 0 0 0 0 0 -0.0122 4.0079 -0.0280 C 0 0 0 0 0 0 -1.1730 3.2066 -0.0719 C 0 0 0 0 0 0 -0.1410 5.5022 -0.0332 C 0 0 0 0 0 0 -1.0680 6.0663 -0.6100 O 0 0 0 0 0 0 0.7849 6.1588 0.6682 N 0 0 0 0 0 0 0.9553 7.6043 0.6916 C 0 0 0 0 0 0 2.3849 7.9411 0.2706 C 0 0 0 0 0 0 3.2949 7.1359 0.4807 O 0 0 0 0 0 0 2.5922 9.1299 -0.3095 N 0 0 0 0 0 0 3.8754 9.5101 -0.6990 N 0 0 0 0 0 0 -1.7058 -0.6713 -1.0346 H 0 0 0 0 0 0 -1.7482 -0.7133 0.7451 H 0 0 0 0 0 0 -3.2442 -0.7071 -0.1812 H 0 0 0 0 0 0 0.3025 0.1174 -0.0656 H 0 0 0 0 0 0 2.3241 1.5069 -0.0250 H 0 0 0 0 0 0 2.1629 3.9745 -0.0199 H 0 0 0 0 0 0 -2.1456 3.6781 -0.0971 H 0 0 0 0 0 0 1.5372 5.6226 1.0747 H 0 0 0 0 0 0 0.2430 8.1113 0.0379 H 0 0 0 0 0 0 0.7847 7.9683 1.7047 H 0 0 0 0 0 0 1.8280 9.7711 -0.4708 H 0 0 0 0 0 0 4.5398 8.9615 -0.1509 H 0 0 0 0 0 0 4.0168 9.2555 -1.6752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00293891 > -25.3185 > 0.00010987 > 1 > ZINC00293891-77 $$$$ ZINC00295064 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 4.2133 7.3100 0.6210 C 0 0 0 0 0 0 3.9924 5.9231 0.5161 C 0 0 0 0 0 0 2.7053 5.4140 0.2568 C 0 0 0 0 0 0 1.6323 6.3251 0.0948 C 0 0 0 0 0 0 1.8514 7.7136 0.1997 C 0 0 0 0 0 0 3.1430 8.2180 0.4781 C 0 0 0 0 0 0 3.4005 9.6949 0.5778 C 0 0 0 0 0 0 4.4818 10.1814 0.2490 O 0 0 0 0 0 0 2.4091 10.4237 1.1083 N 0 0 0 0 0 0 2.5506 11.7997 1.2854 N 0 0 0 0 0 0 2.5838 4.0445 0.1739 O 0 0 0 0 0 0 1.3000 3.4916 -0.0857 C 0 0 0 0 0 0 1.4143 1.9579 -0.1406 C 0 0 1 0 0 0 2.1825 1.6099 0.5523 H 0 0 0 0 0 0 0.0908 1.2408 0.1688 C 0 0 0 0 0 0 0.2483 -0.1441 -0.1110 O 0 0 0 0 0 0 1.7288 1.5307 -1.4460 O 0 0 0 0 0 0 5.2117 7.6791 0.8114 H 0 0 0 0 0 0 4.8210 5.2392 0.6298 H 0 0 0 0 0 0 0.6314 5.9844 -0.1203 H 0 0 0 0 0 0 1.0184 8.3842 0.0487 H 0 0 0 0 0 0 1.5652 9.9731 1.4284 H 0 0 0 0 0 0 3.5341 11.9851 1.4864 H 0 0 0 0 0 0 2.3425 12.2670 0.4045 H 0 0 0 0 0 0 0.8729 3.8786 -1.0126 H 0 0 0 0 0 0 0.6360 3.7738 0.7329 H 0 0 0 0 0 0 -0.7201 1.6430 -0.4415 H 0 0 0 0 0 0 -0.1864 1.3821 1.2147 H 0 0 0 0 0 0 -0.5586 -0.5931 0.0987 H 0 0 0 0 0 0 1.4863 0.6089 -1.4383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00295064 > 13_R_17_12_15_14 > 18.6774 > 0.000106005 > 1 > 13_R_17_12_15_14 > 13_R_17_12_15_14 > ZINC00295064-78 $$$$ ZINC00295066 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.1894 -0.6276 0.1631 C 0 0 0 0 0 0 -3.3804 -1.3716 0.0427 C 0 0 0 0 0 0 -4.6399 -0.7245 0.0923 C 0 0 0 0 0 0 -4.6774 0.6718 0.2716 C 0 0 0 0 0 0 -3.4886 1.4165 0.3959 C 0 0 0 0 0 0 -2.2335 0.7761 0.3277 C 0 0 0 0 0 0 -0.9756 1.5837 0.4720 C 0 0 0 0 0 0 -0.9364 2.5894 1.1801 O 0 0 0 0 0 0 0.0646 1.1744 -0.2664 N 0 0 0 0 0 0 1.2794 1.8577 -0.2272 N 0 0 0 0 0 0 -5.8519 -1.3694 -0.0178 O 0 0 0 0 0 0 -5.8572 -2.7847 -0.1528 C 0 0 0 0 0 0 -7.3124 -3.2746 -0.2561 C 0 0 2 0 0 0 -7.9701 -2.6377 0.3383 H 0 0 0 0 0 0 -7.4917 -4.7365 0.1827 C 0 0 0 0 0 0 -8.8098 -5.1523 -0.1502 O 0 0 0 0 0 0 -7.7415 -3.2728 -1.5983 O 0 0 0 0 0 0 -1.2440 -1.1496 0.1406 H 0 0 0 0 0 0 -3.3000 -2.4400 -0.0843 H 0 0 0 0 0 0 -5.6319 1.1761 0.3172 H 0 0 0 0 0 0 -3.5404 2.4868 0.5412 H 0 0 0 0 0 0 -0.0283 0.3727 -0.8721 H 0 0 0 0 0 0 1.2727 2.5829 -0.9424 H 0 0 0 0 0 0 1.3337 2.3358 0.6734 H 0 0 0 0 0 0 -5.2802 -3.1109 -1.0199 H 0 0 0 0 0 0 -5.3949 -3.2131 0.7379 H 0 0 0 0 0 0 -6.7707 -5.3838 -0.3203 H 0 0 0 0 0 0 -7.3273 -4.8370 1.2568 H 0 0 0 0 0 0 -8.9340 -6.0432 0.1455 H 0 0 0 0 0 0 -8.4987 -3.8519 -1.5849 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00295066 > 13_S_17_12_15_14 > 18.3679 > 0.000124642 > 1 > 13_S_17_12_15_14 > 13_S_17_12_15_14 > ZINC00295066-79 $$$$ ZINC00327053 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.8531 1.3242 0.0542 C 0 0 0 0 0 0 -3.6209 2.0302 0.0411 O 0 0 0 0 0 0 -2.4526 1.3023 0.0305 C 0 0 0 0 0 0 -2.3959 -0.1148 0.0346 C 0 0 0 0 0 0 -1.1545 -0.7794 0.0233 C 0 0 0 0 0 0 0.0316 -0.0285 0.0075 C 0 0 0 0 0 0 0.0074 1.4063 0.0025 C 0 0 0 0 0 0 -1.2526 2.0421 0.0147 C 0 0 0 0 0 0 1.3755 1.8181 -0.0139 C 0 0 0 0 0 0 2.1649 0.7290 -0.0191 C 0 0 0 0 0 0 1.3725 -0.4015 -0.0045 N 0 0 0 0 0 0 1.7669 -1.3316 -0.0052 H 0 0 0 0 0 0 3.6259 0.8060 -0.0306 C 0 0 0 0 0 0 4.3156 -0.2169 -0.0023 O 0 0 0 0 0 0 4.1046 2.0847 -0.0574 N 0 0 0 0 0 0 3.3381 3.2297 -0.0314 C 0 0 0 0 0 0 3.8354 4.3545 -0.0040 O 0 0 0 0 0 0 1.9884 3.0883 -0.0203 N 0 0 0 0 0 0 1.4160 3.9195 -0.0056 H 0 0 0 0 0 0 5.4946 2.2522 -0.0863 N 0 0 0 0 0 0 -4.9645 0.7004 -0.8337 H 0 0 0 0 0 0 -4.9481 0.7048 0.9470 H 0 0 0 0 0 0 -5.6764 2.0384 0.0600 H 0 0 0 0 0 0 -3.2935 -0.7145 0.0466 H 0 0 0 0 0 0 -1.1197 -1.8581 0.0268 H 0 0 0 0 0 0 -1.3002 3.1195 0.0112 H 0 0 0 0 0 0 5.7012 3.2007 0.2265 H 0 0 0 0 0 0 5.9178 1.5799 0.5506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00327053 > -1.41882 > 0.000152552 > 1 > ZINC00327053-80 $$$$ ZINC00332570 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.8002 3.5536 4.3330 C 0 0 0 0 0 0 2.2306 3.9430 3.1068 C 0 0 0 0 0 0 1.3313 3.0895 2.4386 C 0 0 0 0 0 0 0.9874 1.8311 2.9949 C 0 0 0 0 0 0 1.5738 1.4455 4.2208 C 0 0 0 0 0 0 2.4735 2.3031 4.8897 C 0 0 0 0 0 0 1.2233 0.1031 4.7829 C 0 0 0 0 0 0 1.6721 -0.2885 5.8585 O 0 0 0 0 0 0 0.4117 -0.6524 4.0349 N 0 0 0 0 0 0 0.2015 -1.5678 4.3921 H 0 0 0 0 0 0 -0.1568 -0.3284 2.8601 C 0 0 0 0 0 0 -0.8532 -1.1623 2.2839 O 0 0 0 0 0 0 0.0728 0.9221 2.3590 N 0 0 0 0 0 0 -0.6259 1.3291 1.1242 C 0 0 0 0 0 0 0.2233 1.0492 -0.1340 C 0 0 0 0 0 0 -0.3476 1.7308 -1.3768 C 0 0 0 0 0 0 -0.5397 2.9460 -1.3802 O 0 0 0 0 0 0 -0.6118 0.9556 -2.4361 N 0 0 0 0 0 0 -1.1173 1.5150 -3.6069 N 0 0 0 0 0 0 3.4898 4.2109 4.8437 H 0 0 0 0 0 0 2.4844 4.9002 2.6742 H 0 0 0 0 0 0 0.9273 3.4266 1.4953 H 0 0 0 0 0 0 2.9154 1.9997 5.8290 H 0 0 0 0 0 0 -0.9129 2.3790 1.1866 H 0 0 0 0 0 0 -1.5858 0.8176 1.0259 H 0 0 0 0 0 0 0.3132 -0.0260 -0.2934 H 0 0 0 0 0 0 1.2365 1.4285 0.0005 H 0 0 0 0 0 0 -0.4422 -0.0399 -2.4091 H 0 0 0 0 0 0 -2.1349 1.5003 -3.5675 H 0 0 0 0 0 0 -0.8388 2.4972 -3.6208 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00332570 > -16.8249 > 6.5029e-05 > 1 > ZINC00332570-81 $$$$ ZINC00333072 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.4690 -5.2835 5.5841 C 0 0 0 0 0 0 -0.7286 -4.5475 5.3826 O 0 0 0 0 0 0 -0.6946 -3.4755 4.5187 C 0 0 0 0 0 0 -1.8950 -2.7598 4.3440 C 0 0 0 0 0 0 -1.9558 -1.6498 3.4800 C 0 0 0 0 0 0 -0.8091 -1.2341 2.7755 C 0 0 0 0 0 0 0.3974 -1.9484 2.9428 C 0 0 0 0 0 0 0.4570 -3.0590 3.8069 C 0 0 0 0 0 0 -0.8985 -0.1740 1.9484 N 0 0 0 0 0 0 0.1515 0.5438 1.5418 N 0 0 0 0 0 0 0.0258 1.4666 0.6368 C 0 0 0 0 0 0 -1.0133 1.8436 -0.2892 C 0 0 0 0 0 0 -0.7446 2.8612 -1.0329 N 0 0 0 0 0 0 0.6222 3.2658 -0.6718 N 0 0 0 0 0 0 0.9930 2.4457 0.2508 C 0 0 0 0 0 0 2.2105 2.4377 0.8968 N 0 0 0 0 0 0 -2.1664 1.0898 -0.3568 N 0 0 0 0 0 0 1.2572 -4.6559 6.0021 H 0 0 0 0 0 0 0.2804 -6.0903 6.2923 H 0 0 0 0 0 0 0.8200 -5.7357 4.6556 H 0 0 0 0 0 0 -2.7791 -3.0683 4.8821 H 0 0 0 0 0 0 -2.8917 -1.1225 3.3717 H 0 0 0 0 0 0 1.2859 -1.6516 2.4057 H 0 0 0 0 0 0 1.3998 -3.5741 3.9034 H 0 0 0 0 0 0 -1.8147 0.2557 1.8987 H 0 0 0 0 0 0 2.4126 1.7805 1.6348 H 0 0 0 0 0 0 2.9361 3.1080 0.7048 H 0 0 0 0 0 0 -2.1192 0.1236 -0.0679 H 0 0 0 0 0 0 -2.8209 1.2552 -1.1045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00333072 > 52.2419 > 0.000137807 > 1 > ZINC00333072-82 $$$$ ZINC00334486 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -0.1058 1.3354 -0.0424 C 0 0 0 0 0 0 0.0075 -0.0687 -0.0874 C 0 0 0 0 0 0 1.2762 -0.6917 -0.0582 C 0 0 0 0 0 0 2.4292 0.1230 0.0181 C 0 0 0 0 0 0 2.3181 1.5275 0.0629 C 0 0 0 0 0 0 1.0469 2.1492 0.0315 C 0 0 0 0 0 0 0.8927 3.6331 0.0779 C 0 0 0 0 0 0 -0.1993 4.2038 0.0947 O 0 0 0 0 0 0 2.0656 4.2813 0.0820 O 0 0 0 0 0 0 2.0760 5.6958 0.1675 C 0 0 0 0 0 0 3.5258 6.1985 0.1267 C 0 0 1 0 0 0 4.1103 5.6304 -0.5994 H 0 0 0 0 0 0 3.6301 7.6969 -0.1959 C 0 0 0 0 0 0 4.9763 8.1066 0.0045 O 0 0 0 0 0 0 4.1134 6.0838 1.4013 O 0 0 0 0 0 0 1.3947 -2.1638 -0.1059 N 0 3 0 0 0 0 0.3638 -2.8266 -0.1688 O 0 0 0 0 0 0 2.5186 -2.6559 -0.0827 O 0 5 0 0 0 0 -1.0879 1.7881 -0.0647 H 0 0 0 0 0 0 -0.8884 -0.6706 -0.1440 H 0 0 0 0 0 0 3.4096 -0.3312 0.0448 H 0 0 0 0 0 0 3.2214 2.1183 0.1264 H 0 0 0 0 0 0 1.5261 6.0962 -0.6856 H 0 0 0 0 0 0 1.5686 6.0367 1.0715 H 0 0 0 0 0 0 3.3278 7.8906 -1.2264 H 0 0 0 0 0 0 2.9737 8.2810 0.4524 H 0 0 0 0 0 0 5.0522 9.0269 -0.2068 H 0 0 0 0 0 0 4.8500 6.6881 1.3584 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00334486 > 11_R_15_10_13_12 > 13.9776 > 5.80099e-05 > 1 > 11_R_15_10_13_12 > 11_R_15_10_13_12 > ZINC00334486-83 $$$$ ZINC00337016 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.5669 1.2115 -0.0895 C 0 0 0 0 0 0 1.2010 1.8762 -0.0338 C 0 0 0 0 0 0 0.0429 1.0726 -0.0110 C 0 0 0 0 0 0 -1.2327 1.6652 0.0407 C 0 0 0 0 0 0 -1.3696 3.0713 0.0704 C 0 0 0 0 0 0 -0.2052 3.8712 0.0475 C 0 0 0 0 0 0 1.0772 3.2850 -0.0044 C 0 0 0 0 0 0 2.1841 4.0490 -0.0262 N 0 0 0 0 0 0 2.3090 5.4967 0.0029 C 0 0 0 0 0 0 3.7738 5.9351 -0.0351 C 0 0 0 0 0 0 4.6677 5.0863 -0.0778 O 0 0 0 0 0 0 4.0197 7.2499 -0.0191 N 0 0 0 0 0 0 5.3303 7.7226 -0.0390 N 0 0 0 0 0 0 -2.7052 3.6967 0.1244 N 0 3 0 0 0 0 -2.7725 4.9219 0.1472 O 0 0 0 0 0 0 -3.6880 2.9624 0.1438 O 0 5 0 0 0 0 3.1037 1.5215 -0.9866 H 0 0 0 0 0 0 3.1601 1.4892 0.7824 H 0 0 0 0 0 0 2.4840 0.1247 -0.1066 H 0 0 0 0 0 0 0.1258 -0.0045 -0.0330 H 0 0 0 0 0 0 -2.1108 1.0351 0.0576 H 0 0 0 0 0 0 -0.3087 4.9453 0.0702 H 0 0 0 0 0 0 3.0957 3.6008 -0.0606 H 0 0 0 0 0 0 1.7863 5.9255 -0.8532 H 0 0 0 0 0 0 1.8448 5.8850 0.9105 H 0 0 0 0 0 0 3.2634 7.9174 0.0285 H 0 0 0 0 0 0 5.9218 7.0046 0.3816 H 0 0 0 0 0 0 5.6320 7.8186 -1.0071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC00337016 > -8.71519 > 9.95902e-05 > 1 > ZINC00337016-84 $$$$ ZINC00341598 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.7489 1.4956 -1.2062 C 0 0 0 0 0 0 -0.0264 1.0325 0.0594 C 0 0 0 0 0 0 -0.6483 1.6441 1.1783 O 0 0 0 0 0 0 -0.1432 1.2256 2.3855 C 0 0 0 0 0 0 -0.6602 0.0903 3.0637 C 0 0 0 0 0 0 -0.1067 -0.2825 4.3100 C 0 0 0 0 0 0 0.9538 0.4500 4.8733 C 0 0 0 0 0 0 1.4671 1.5736 4.1960 C 0 0 0 0 0 0 0.9142 1.9638 2.9603 C 0 0 0 0 0 0 1.3809 3.0446 2.3166 N 0 0 0 0 0 0 1.4674 0.0769 6.0548 N 0 0 0 0 0 0 -1.8037 -0.7057 2.5073 C 0 0 0 0 0 0 -2.7808 -0.1947 1.9748 O 0 0 0 0 0 0 -1.6817 -2.0256 2.5932 N 0 0 0 0 0 0 -1.8017 1.2132 -1.1739 H 0 0 0 0 0 0 -0.6958 2.5791 -1.3113 H 0 0 0 0 0 0 -0.3066 1.0477 -2.0958 H 0 0 0 0 0 0 -0.0762 -0.0546 0.1374 H 0 0 0 0 0 0 1.0279 1.3099 0.0142 H 0 0 0 0 0 0 -0.5128 -1.1301 4.8423 H 0 0 0 0 0 0 2.2824 2.1386 4.6225 H 0 0 0 0 0 0 0.7700 3.3711 1.5785 H 0 0 0 0 0 0 1.7962 3.7810 2.8657 H 0 0 0 0 0 0 2.1191 0.6810 6.5355 H 0 0 0 0 0 0 0.9786 -0.5834 6.6418 H 0 0 0 0 0 0 -0.8485 -2.4274 2.9884 H 0 0 0 0 0 0 -2.4238 -2.5892 2.2126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 M END > ZINC00341598 > -19.8669 > 7.13982e-05 > 1 > ZINC00341598-85 $$$$ ZINC00352332 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.7126 -2.5188 -0.8575 C 0 0 0 0 0 0 -3.5118 -2.4497 0.2967 C 0 0 0 0 0 0 -3.2774 -1.4400 1.2486 C 0 0 0 0 0 0 -2.2517 -0.4875 1.0580 C 0 0 0 0 0 0 -1.4351 -0.5595 -0.1067 C 0 0 0 0 0 0 -1.6803 -1.5824 -1.0541 C 0 0 0 0 0 0 -0.2926 0.3772 -0.3758 C 0 0 0 0 0 0 0.8237 -0.1338 -0.8307 N 0 0 0 0 0 0 1.7996 0.7733 -1.1798 N 0 0 0 0 0 0 1.8420 2.1003 -0.7366 C 0 0 0 0 0 0 0.6792 2.5669 -0.2572 C 0 0 0 0 0 0 -0.4375 1.7547 -0.1579 N 0 0 0 0 0 0 0.5101 3.7910 0.2666 O 0 0 0 0 0 0 2.9779 2.8644 -0.7318 N 0 0 0 0 0 0 3.0661 0.1777 -0.9413 O 0 0 0 0 0 0 -2.0674 0.5405 2.0912 N 0 3 0 0 0 0 -2.3634 1.6987 1.8024 O 0 0 0 0 0 0 -1.6853 0.1766 3.1960 O 0 5 0 0 0 0 -2.8832 -3.2953 -1.5900 H 0 0 0 0 0 0 -4.2998 -3.1727 0.4541 H 0 0 0 0 0 0 -3.8879 -1.3902 2.1389 H 0 0 0 0 0 0 -1.0647 -1.6564 -1.9404 H 0 0 0 0 0 0 -1.3114 2.1321 0.1821 H 0 0 0 0 0 0 -0.2522 3.7862 0.8203 H 0 0 0 0 0 0 3.8018 2.2930 -0.6156 H 0 0 0 0 0 0 2.9366 3.6549 -0.1082 H 0 0 0 0 0 0 3.3219 -0.0460 -1.8231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00352332 > -22.1477 > 0.000247824 > 1 > ZINC00352332-86 $$$$ ZINC00357070 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -1.2790 2.8822 0.8050 C 0 0 0 0 0 0 -2.2384 3.5630 1.5818 C 0 0 0 0 0 0 -3.2044 2.8474 2.3260 C 0 0 0 0 0 0 -3.1836 1.4347 2.2790 C 0 0 0 0 0 0 -2.2238 0.7556 1.5021 C 0 0 0 0 0 0 -1.2687 1.4723 0.7450 C 0 0 0 0 0 0 -0.2263 0.7888 -0.0721 C 0 0 0 0 0 0 -0.2914 -0.2210 -0.8557 N 0 0 0 0 0 0 -1.5243 -0.7444 -1.2202 C 0 0 0 0 0 0 -2.5233 -0.0982 -1.5338 O 0 0 0 0 0 0 -1.5925 -2.0852 -1.1554 N 0 0 0 0 0 0 -0.5012 -2.8881 -0.8138 N 0 0 0 0 0 0 -4.2110 3.5608 3.1395 N 0 3 0 0 0 0 -5.0242 2.8931 3.7706 O 0 0 0 0 0 0 -4.1840 4.7874 3.1483 O 0 5 0 0 0 0 -0.5528 3.4529 0.2430 H 0 0 0 0 0 0 -2.2324 4.6436 1.6045 H 0 0 0 0 0 0 -3.9083 0.8648 2.8430 H 0 0 0 0 0 0 -2.2237 -0.3252 1.4889 H 0 0 0 0 0 0 0.7608 1.2446 0.0422 H 0 0 0 0 0 0 -2.4553 -2.5449 -1.4147 H 0 0 0 0 0 0 0.3438 -2.3758 -1.0678 H 0 0 0 0 0 0 -0.4846 -3.0131 0.1961 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC00357070 > 18.6036 > 0.000114429 > 1 > ZINC00357070-87 $$$$ ZINC00366295 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 0.0747 1.3256 -0.0619 C 0 0 0 0 0 0 -1.1356 1.9234 -0.4668 C 0 0 0 0 0 0 -1.1212 2.9003 -1.4768 C 0 0 0 0 0 0 0.0836 3.2790 -2.0885 C 0 0 0 0 0 0 1.2932 2.6799 -1.6878 C 0 0 0 0 0 0 1.2980 1.7079 -0.6573 C 0 0 0 0 0 0 2.5422 1.0495 -0.2096 C 0 0 0 0 0 0 3.6788 1.6191 0.0085 N 0 0 0 0 0 0 3.7831 2.9719 -0.0485 N 0 0 0 0 0 0 4.9185 3.6741 0.0469 C 0 0 0 0 0 0 6.0263 3.1741 0.2281 O 0 0 0 0 0 0 4.7730 5.1941 -0.0878 C 0 0 0 0 0 0 3.4701 5.5592 -0.5426 O 0 0 0 0 0 0 0.0429 4.2304 -3.0693 O 0 0 0 0 0 0 -2.2590 3.5072 -1.9004 O 0 0 0 0 0 0 0.0578 0.5765 0.7172 H 0 0 0 0 0 0 -2.0697 1.6364 -0.0064 H 0 0 0 0 0 0 2.2178 2.9550 -2.1744 H 0 0 0 0 0 0 2.4864 -0.0263 -0.0392 H 0 0 0 0 0 0 2.9387 3.5075 -0.2054 H 0 0 0 0 0 0 4.9714 5.6524 0.8817 H 0 0 0 0 0 0 5.5265 5.5617 -0.7855 H 0 0 0 0 0 0 3.4283 6.5042 -0.5805 H 0 0 0 0 0 0 0.8965 4.4526 -3.4107 H 0 0 0 0 0 0 -1.9886 4.1106 -2.5835 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC00366295 > -2.21027 > 0.000140155 > 1 > ZINC00366295-88 $$$$ ZINC00366296 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -0.4057 -1.9686 -1.2861 C 0 0 0 0 0 0 -0.4938 -0.5780 -1.0737 C 0 0 0 0 0 0 -0.0924 -0.0337 0.1589 C 0 0 0 0 0 0 0.3713 -0.8762 1.1838 C 0 0 0 0 0 0 0.4713 -2.2634 0.9714 C 0 0 0 0 0 0 0.0838 -2.8215 -0.2672 C 0 0 0 0 0 0 0.1932 -4.2753 -0.4630 C 0 0 0 0 0 0 -0.1432 -4.8435 -1.5652 N 0 0 0 0 0 0 -0.0002 -6.1893 -1.6337 N 0 0 0 0 0 0 -0.2981 -6.9458 -2.6979 C 0 0 0 0 0 0 -0.7429 -6.5024 -3.7548 O 0 0 0 0 0 0 -0.0529 -8.4512 -2.5422 C 0 0 0 0 0 0 0.4633 -8.7715 -1.2514 O 0 0 0 0 0 0 0.6919 -0.3299 2.3905 O 0 0 0 0 0 0 -0.1185 1.3122 0.3698 O 0 0 0 0 0 0 -0.7113 -2.3754 -2.2404 H 0 0 0 0 0 0 -0.8556 0.0677 -1.8605 H 0 0 0 0 0 0 0.8344 -2.8951 1.7689 H 0 0 0 0 0 0 0.5749 -4.8726 0.3671 H 0 0 0 0 0 0 0.3594 -6.6803 -0.8247 H 0 0 0 0 0 0 -0.9925 -8.9795 -2.7082 H 0 0 0 0 0 0 0.6471 -8.7751 -3.3132 H 0 0 0 0 0 0 0.5947 -9.7077 -1.2117 H 0 0 0 0 0 0 0.1488 0.4267 2.5602 H 0 0 0 0 0 0 0.6466 1.5911 0.8514 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC00366296 > -4.49785 > 4.76589e-05 > 1 > ZINC00366296-89 $$$$ ZINC00370041 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.0028 0.0379 1.2556 C 0 0 0 0 0 0 2.3880 1.3976 1.4022 C 0 0 0 0 0 0 1.0700 1.8279 1.0565 C 0 0 0 0 0 0 0.9470 3.1048 1.3503 N 0 0 0 0 0 0 2.1825 3.4894 1.8851 O 0 0 0 0 0 0 3.0640 2.4024 1.9049 N 0 0 0 0 0 0 -0.0051 0.9862 0.4500 C 0 0 0 0 0 0 0.1741 -0.1802 0.0969 O 0 0 0 0 0 0 -1.1794 1.6246 0.3323 N 0 0 0 0 0 0 -2.3083 1.0977 -0.2090 N 0 0 0 0 0 0 -3.3631 1.8296 -0.3352 C 0 0 0 0 0 0 -3.4623 3.2762 -0.0584 C 0 0 0 0 0 0 -2.4901 4.1972 -0.5212 C 0 0 0 0 0 0 -2.6146 5.5736 -0.2423 C 0 0 0 0 0 0 -3.7227 6.0374 0.4916 C 0 0 0 0 0 0 -4.6975 5.1299 0.9345 C 0 0 0 0 0 0 -4.5778 3.7559 0.6611 C 0 0 0 0 0 0 -5.7502 5.6295 1.6321 O 0 0 0 0 0 0 -3.8869 7.3606 0.7874 O 0 0 0 0 0 0 3.0334 -0.2671 0.2095 H 0 0 0 0 0 0 4.0241 0.0129 1.6365 H 0 0 0 0 0 0 2.4295 -0.7123 1.8001 H 0 0 0 0 0 0 -1.2363 2.5767 0.6670 H 0 0 0 0 0 0 -4.2766 1.3350 -0.6683 H 0 0 0 0 0 0 -1.6479 3.8542 -1.1060 H 0 0 0 0 0 0 -1.8608 6.2594 -0.6004 H 0 0 0 0 0 0 -5.3402 3.0765 1.0150 H 0 0 0 0 0 0 -5.6035 6.5676 1.6856 H 0 0 0 0 0 0 -3.1838 7.9080 0.4711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00370041 > 6.17637 > 9.2088e-05 > 1 > ZINC00370041-90 $$$$ ZINC00370042 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.9202 -1.0157 0.0373 C 0 0 0 0 0 0 0.1074 0.0757 0.0699 C 0 0 0 0 0 0 -0.0864 1.4916 0.0608 C 0 0 0 0 0 0 1.0882 2.0830 0.0991 N 0 0 0 0 0 0 2.0310 1.0482 0.1327 O 0 0 0 0 0 0 1.3895 -0.1956 0.1134 N 0 0 0 0 0 0 -1.3992 2.2041 0.0154 C 0 0 0 0 0 0 -2.4806 1.6143 -0.0199 O 0 0 0 0 0 0 -1.2876 3.5422 0.0167 N 0 0 0 0 0 0 -2.3338 4.4034 -0.0201 N 0 0 0 0 0 0 -2.0624 5.6598 -0.0132 C 0 0 0 0 0 0 -3.1151 6.6865 -0.0505 C 0 0 0 0 0 0 -4.4888 6.3430 -0.0960 C 0 0 0 0 0 0 -5.4793 7.3461 -0.1311 C 0 0 0 0 0 0 -5.0983 8.7010 -0.1208 C 0 0 0 0 0 0 -3.7384 9.0447 -0.0757 C 0 0 0 0 0 0 -2.7458 8.0496 -0.0406 C 0 0 0 0 0 0 -3.4250 10.3663 -0.0676 O 0 0 0 0 0 0 -6.0209 9.7079 -0.1536 O 0 0 0 0 0 0 -1.5310 -0.9519 -0.8632 H 0 0 0 0 0 0 -0.4605 -2.0042 0.0546 H 0 0 0 0 0 0 -1.5900 -0.9487 0.8947 H 0 0 0 0 0 0 -0.3591 3.9397 0.0471 H 0 0 0 0 0 0 -1.0251 5.9980 0.0210 H 0 0 0 0 0 0 -4.7916 5.3049 -0.1042 H 0 0 0 0 0 0 -6.5205 7.0617 -0.1655 H 0 0 0 0 0 0 -1.7066 8.3426 -0.0062 H 0 0 0 0 0 0 -4.2571 10.8258 -0.0964 H 0 0 0 0 0 0 -6.9127 9.3953 -0.1830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00370042 > 0.942553 > 4.76778e-05 > 1 > ZINC00370042-91 $$$$ ZINC00370157 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 8.2425 1.1957 1.2292 C 0 0 0 0 0 0 7.0894 2.1674 1.0263 C 0 0 0 0 0 0 6.1953 2.1602 0.0111 C 0 0 0 0 0 0 5.1140 3.2364 -0.0714 C 0 0 2 0 0 0 5.2463 3.7541 -1.0223 H 0 0 0 0 0 0 5.3007 4.2541 0.9744 N 0 0 0 0 0 0 6.1385 4.1849 2.0196 C 0 0 0 0 0 0 6.1312 5.0197 2.9086 O 0 0 0 0 0 0 7.0126 3.1642 2.0104 N 0 0 0 0 0 0 3.7047 2.6531 -0.0327 C 0 0 0 0 0 0 3.0765 2.3475 1.1983 C 0 0 0 0 0 0 1.7797 1.7967 1.2191 C 0 0 0 0 0 0 1.1059 1.5490 0.0102 C 0 0 0 0 0 0 1.7144 1.8719 -1.2146 C 0 0 0 0 0 0 3.0141 2.4091 -1.2406 C 0 0 0 0 0 0 1.0146 1.6846 -2.3679 O 0 0 0 0 0 0 -0.1261 0.9671 0.0040 O 0 0 0 0 0 0 6.2386 1.2022 -1.0720 N 0 3 0 0 0 0 6.4382 0.0197 -0.8132 O 0 0 0 0 0 0 6.0730 1.6130 -2.2161 O 0 5 0 0 0 0 8.8907 1.4895 2.0555 H 0 0 0 0 0 0 7.8619 0.1956 1.4413 H 0 0 0 0 0 0 8.8543 1.1390 0.3279 H 0 0 0 0 0 0 4.6663 5.0385 0.9776 H 0 0 0 0 0 0 7.6685 3.1318 2.7764 H 0 0 0 0 0 0 3.5835 2.5234 2.1363 H 0 0 0 0 0 0 1.3085 1.5515 2.1599 H 0 0 0 0 0 0 3.4714 2.6394 -2.1928 H 0 0 0 0 0 0 0.0905 1.8205 -2.2172 H 0 0 0 0 0 0 -0.1985 0.3562 -0.7151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00370157 > 4_R_6_3_10_5 > 7.60807 > 8.67036e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00370157-92 $$$$ ZINC00370162 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.4678 -1.3215 3.0018 C 0 0 0 0 0 0 3.0225 -0.7111 1.6812 C 0 0 0 0 0 0 2.7943 0.5989 1.4311 C 0 0 0 0 0 0 2.3891 1.0565 0.0298 C 0 0 1 0 0 0 3.1427 1.7693 -0.3072 H 0 0 0 0 0 0 2.4390 -0.0612 -0.9254 N 0 0 0 0 0 0 2.5763 -1.3623 -0.6293 C 0 0 0 0 0 0 2.4723 -2.2311 -1.4785 O 0 0 0 0 0 0 2.8762 -1.6494 0.6487 N 0 0 0 0 0 0 1.0302 1.7532 0.0099 C 0 0 0 0 0 0 -0.1661 1.0135 -0.1559 C 0 0 0 0 0 0 -1.4136 1.6680 -0.1659 C 0 0 0 0 0 0 -1.4663 3.0626 -0.0047 C 0 0 0 0 0 0 -0.2890 3.8064 0.1667 C 0 0 0 0 0 0 0.9599 3.1560 0.1715 C 0 0 0 0 0 0 -0.3937 5.1589 0.3294 O 0 0 0 0 0 0 -2.6430 3.7396 -0.0040 O 0 0 0 0 0 0 2.9816 1.6377 2.4219 N 0 3 0 0 0 0 2.5892 1.4474 3.5681 O 0 0 0 0 0 0 3.5262 2.6814 2.0738 O 0 5 0 0 0 0 2.6830 -1.2149 3.7520 H 0 0 0 0 0 0 3.7002 -2.3831 2.9095 H 0 0 0 0 0 0 4.3598 -0.8151 3.3731 H 0 0 0 0 0 0 2.2384 0.1436 -1.8928 H 0 0 0 0 0 0 3.0165 -2.6249 0.8652 H 0 0 0 0 0 0 -0.1434 -0.0603 -0.2752 H 0 0 0 0 0 0 -2.3270 1.1053 -0.2940 H 0 0 0 0 0 0 1.8656 3.7301 0.3040 H 0 0 0 0 0 0 0.4339 5.5768 0.5145 H 0 0 0 0 0 0 -2.4084 4.6520 0.1235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00370162 > 4_S_6_3_10_5 > 4.52105 > 9.93794e-05 > 1 > 4_S_6_3_10_5 > 4_S_6_3_10_5 > ZINC00370162-93 $$$$ ZINC00375606 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.7848 3.2473 -1.3365 C 0 0 0 0 0 0 -4.1487 3.4840 -2.6913 C 0 0 0 0 0 0 -3.2575 4.3971 -3.1833 C 0 0 0 0 0 0 -2.3584 4.7365 -2.2105 O 0 0 0 0 0 0 -2.6923 4.0312 -1.0917 C 0 0 0 0 0 0 -1.8250 4.2427 0.1079 C 0 0 0 0 0 0 -0.7429 3.2771 0.2017 N 0 0 0 0 0 0 -0.0556 2.6427 -0.8181 C 0 0 0 0 0 0 0.8808 1.8696 -0.2016 C 0 0 0 0 0 0 0.7256 2.0829 1.1911 C 0 0 0 0 0 0 -0.2555 2.9471 1.4263 N 0 0 0 0 0 0 1.8589 0.9955 -0.8509 N 0 3 0 0 0 0 2.6276 0.3667 -0.1331 O 0 0 0 0 0 0 1.8500 0.9482 -2.0761 O 0 5 0 0 0 0 -3.1539 5.0089 -4.5232 C 0 0 0 0 0 0 -3.9218 4.6942 -5.4319 O 0 0 0 0 0 0 -2.1820 5.9169 -4.6745 N 0 0 0 0 0 0 -1.9778 6.5535 -5.8990 N 0 0 0 0 0 0 -4.2616 2.5832 -0.6293 H 0 0 0 0 0 0 -4.9634 3.0466 -3.2514 H 0 0 0 0 0 0 -2.4305 4.1814 1.0134 H 0 0 0 0 0 0 -1.3893 5.2420 0.0887 H 0 0 0 0 0 0 -0.2820 2.7847 -1.8649 H 0 0 0 0 0 0 1.2804 1.6556 2.0141 H 0 0 0 0 0 0 -1.5782 6.1343 -3.8944 H 0 0 0 0 0 0 -2.3144 5.9281 -6.6324 H 0 0 0 0 0 0 -2.5579 7.3898 -5.9378 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC00375606 > 13.7308 > 0.000107872 > 1 > ZINC00375606-94 $$$$ ZINC00376598 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.0264 5.9669 -0.0129 C 0 0 0 0 0 0 -0.1671 5.1967 -0.0285 O 0 0 0 0 0 0 -0.0489 3.8218 -0.0454 C 0 0 0 0 0 0 1.1811 3.1190 -0.0484 C 0 0 0 0 0 0 1.2113 1.7037 -0.0663 C 0 0 0 0 0 0 -0.0108 0.9945 -0.0813 C 0 0 0 0 0 0 -1.2381 1.6833 -0.0785 C 0 0 0 0 0 0 -1.2497 3.0881 -0.0606 C 0 0 0 0 0 0 -2.4278 3.7675 -0.0577 O 0 0 0 0 0 0 2.4872 0.9693 -0.0695 C 0 0 0 0 0 0 2.6994 -0.4389 -0.0864 C 0 0 0 0 0 0 4.0574 -0.5507 -0.0812 C 0 0 0 0 0 0 4.6609 0.6619 -0.0628 O 0 0 0 0 0 0 3.6455 1.6258 -0.0555 N 0 0 0 0 0 0 4.7967 -1.8294 -0.0939 C 0 0 0 0 0 0 4.2301 -2.9176 -0.1106 O 0 0 0 0 0 0 6.1196 -1.7345 -0.0863 N 0 0 0 0 0 0 1.6223 5.7615 0.8775 H 0 0 0 0 0 0 1.6310 5.7842 -0.9024 H 0 0 0 0 0 0 0.7715 7.0266 -0.0006 H 0 0 0 0 0 0 2.1193 3.6514 -0.0371 H 0 0 0 0 0 0 -0.0168 -0.0848 -0.0951 H 0 0 0 0 0 0 -2.1699 1.1368 -0.0900 H 0 0 0 0 0 0 -2.2366 4.6960 -0.0449 H 0 0 0 0 0 0 1.9898 -1.2511 -0.1002 H 0 0 0 0 0 0 6.5354 -0.8159 -0.0726 H 0 0 0 0 0 0 6.6659 -2.5788 -0.0944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00376598 > -25.6447 > 7.99841e-05 > 1 > ZINC00376598-95 $$$$ ZINC00377521 3D Structure written by MMmdl. 23 25 0 0 1 0 999 V2000 3.5179 0.7836 -0.0274 C 0 0 0 0 0 0 4.0080 2.0990 -0.0249 C 0 0 0 0 0 0 3.1708 3.1983 -0.0109 C 0 0 0 0 0 0 1.7690 3.0822 0.0019 C 0 0 0 0 0 0 1.2209 1.7746 0.0000 C 0 0 0 0 0 0 2.1122 0.6437 -0.0147 C 0 0 0 0 0 0 1.2533 -0.4388 -0.0124 N 0 0 0 0 0 0 1.4239 -1.4344 -0.0195 H 0 0 0 0 0 0 0.0011 0.0417 0.0022 C 0 0 0 0 0 0 -0.1042 1.3677 0.0105 N 0 0 0 0 0 0 -1.1545 -0.9046 0.0081 C 0 0 0 0 0 0 -0.7395 -2.2618 -0.0034 O 0 0 0 0 0 0 4.0031 4.3225 -0.0128 N 0 0 0 0 0 0 3.6872 5.2785 -0.0046 H 0 0 0 0 0 0 5.2909 3.9411 -0.0272 C 0 0 0 0 0 0 6.2662 4.6812 -0.0326 O 0 0 0 0 0 0 5.3130 2.5981 -0.0347 N 0 0 0 0 0 0 6.1495 2.0380 -0.0458 H 0 0 0 0 0 0 4.1738 -0.0724 -0.0383 H 0 0 0 0 0 0 1.1171 3.9404 0.0128 H 0 0 0 0 0 0 -1.7613 -0.7145 0.8944 H 0 0 0 0 0 0 -1.7782 -0.7047 -0.8641 H 0 0 0 0 0 0 -1.5154 -2.8013 0.0011 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 M END > ZINC00377521 > -14.0576 > 0.000214028 > 1 > ZINC00377521-96 $$$$ ZINC00392117 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.2979 -5.4440 3.2346 C 0 0 0 0 0 0 2.7023 -6.6290 3.8916 C 0 0 0 0 0 0 2.2810 -7.8525 3.3508 C 0 0 0 0 0 0 1.4989 -7.9093 2.2172 C 0 0 0 0 0 0 1.0853 -6.7470 1.5481 C 0 0 0 0 0 0 1.4909 -5.4881 2.0639 C 0 0 0 0 0 0 1.0850 -4.2380 1.4027 C 0 0 0 0 0 0 1.3784 -2.8951 1.7934 C 0 0 0 0 0 0 0.7615 -2.1394 0.8402 C 0 0 0 0 0 0 0.1554 -2.9869 -0.0554 N 0 0 0 0 0 0 -0.3478 -2.7301 -0.8921 H 0 0 0 0 0 0 0.3498 -4.2752 0.2886 N 0 0 0 0 0 0 0.7676 -0.6591 0.7987 C 0 0 0 0 0 0 1.5292 -0.0088 1.5144 O 0 0 0 0 0 0 -0.1165 -0.0721 -0.0216 N 0 0 0 0 0 0 -0.1918 1.3189 -0.1090 N 0 0 0 0 0 0 1.2361 -9.2052 1.9112 O 0 0 0 0 0 0 1.8829 -9.9706 2.8952 C 0 0 0 0 0 0 2.5349 -9.1098 3.7935 O 0 0 0 0 0 0 2.6149 -4.4947 3.6385 H 0 0 0 0 0 0 3.3151 -6.5981 4.7801 H 0 0 0 0 0 0 0.4727 -6.8191 0.6617 H 0 0 0 0 0 0 1.9475 -2.5325 2.6361 H 0 0 0 0 0 0 -0.7846 -0.6193 -0.5400 H 0 0 0 0 0 0 0.0437 1.7018 0.8079 H 0 0 0 0 0 0 0.5245 1.6500 -0.7535 H 0 0 0 0 0 0 1.1481 -10.5716 3.4321 H 0 0 0 0 0 0 2.6134 -10.6292 2.4240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00392117 > 26.1478 > 7.58899e-05 > 1 > ZINC00392117-97 $$$$ ZINC00402870 3D Structure written by MMmdl. 22 22 0 0 1 0 999 V2000 2.3462 -0.1193 -0.1086 C 0 0 0 0 0 0 1.1025 -0.7822 -0.0947 C 0 0 0 0 0 0 -0.0854 -0.0345 -0.0077 C 0 0 0 0 0 0 -0.0303 1.3667 0.0890 C 0 0 0 0 0 0 1.2083 2.0324 0.0635 C 0 0 0 0 0 0 2.4062 1.2920 -0.0366 C 0 0 0 0 0 0 3.7402 2.0233 -0.0453 C 0 0 1 0 0 0 3.6235 2.9612 -0.5918 H 0 0 0 0 0 0 4.2604 2.3158 1.3704 C 0 0 0 0 0 0 5.5734 2.8530 1.2712 O 0 0 0 0 0 0 4.7780 1.2994 -0.6619 O 0 0 0 0 0 0 -1.1924 2.0602 0.2410 O 0 0 0 0 0 0 -1.3026 -0.6475 -0.0442 O 0 0 0 0 0 0 3.2568 -0.6966 -0.1867 H 0 0 0 0 0 0 1.0623 -1.8592 -0.1667 H 0 0 0 0 0 0 1.2359 3.1099 0.1324 H 0 0 0 0 0 0 3.6006 3.0144 1.8874 H 0 0 0 0 0 0 4.2922 1.3994 1.9628 H 0 0 0 0 0 0 5.8928 3.0305 2.1447 H 0 0 0 0 0 0 5.5619 1.7308 -0.3328 H 0 0 0 0 0 0 -1.8373 1.5082 0.6594 H 0 0 0 0 0 0 -1.8843 -0.1929 -0.6360 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 18 1 0 0 0 10 19 1 0 0 0 11 20 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 M END > ZINC00402870 > 7_S_11_9_6_8 > -14.7756 > 0.000177935 > 1 > 7_S_11_9_6_8 > 7_S_11_9_6_8 > ZINC00402870-98 $$$$ ZINC00403245 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 2.4615 1.2434 -0.1988 C 0 0 0 0 0 0 1.1210 1.8103 -0.1613 N 0 0 0 0 0 0 0.0428 1.1366 0.2534 C 0 0 0 0 0 0 0.0832 -0.0363 0.6161 O 0 0 0 0 0 0 -1.2586 1.8832 0.1778 C 0 0 0 0 0 0 -1.3214 3.2720 0.4489 C 0 0 0 0 0 0 -2.5553 3.9520 0.3901 C 0 0 0 0 0 0 -3.7280 3.2447 0.0661 C 0 0 0 0 0 0 -3.6830 1.8609 -0.1883 C 0 0 0 0 0 0 -2.4484 1.1827 -0.1269 C 0 0 0 0 0 0 -5.2866 4.1238 0.0126 S 0 0 0 0 0 0 -5.1471 5.3138 -0.8360 O 0 0 0 0 0 0 -6.3722 3.1569 -0.1954 O 0 0 0 0 0 0 -5.4536 4.6816 1.6085 N 0 0 0 0 0 0 2.4943 0.3754 -0.8593 H 0 0 0 0 0 0 3.1776 1.9794 -0.5640 H 0 0 0 0 0 0 2.7738 0.9248 0.7971 H 0 0 0 0 0 0 0.9852 2.7499 -0.4984 H 0 0 0 0 0 0 -0.4313 3.8227 0.7166 H 0 0 0 0 0 0 -2.6181 5.0114 0.5944 H 0 0 0 0 0 0 -4.5917 1.3268 -0.4266 H 0 0 0 0 0 0 -2.4112 0.1182 -0.3155 H 0 0 0 0 0 0 -5.7036 3.8933 2.2011 H 0 0 0 0 0 0 -6.1903 5.3833 1.6198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC00403245 > -23.1102 > 0.000130753 > 1 > ZINC00403245-99 $$$$ ZINC00405104 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -4.8583 -0.1335 0.0493 C 0 0 0 0 0 0 -4.8604 1.2867 0.0233 O 0 0 0 0 0 0 -3.6446 1.9349 0.0966 C 0 0 0 0 0 0 -2.3883 1.2838 0.1610 C 0 0 0 0 0 0 -1.1896 2.0295 0.2269 C 0 0 0 0 0 0 -1.2532 3.4429 0.2556 C 0 0 0 0 0 0 -2.4981 4.0967 0.1900 C 0 0 0 0 0 0 -3.6811 3.3421 0.1074 C 0 0 0 0 0 0 -4.8902 3.9618 0.0432 O 0 0 0 0 0 0 0.1249 1.3086 0.3102 C 0 0 0 0 0 0 0.2121 0.1993 0.8358 O 0 0 0 0 0 0 1.1628 1.9151 -0.2814 N 0 0 0 0 0 0 2.4222 1.3164 -0.2997 N 0 0 0 0 0 0 -5.8849 -0.4966 0.0015 H 0 0 0 0 0 0 -4.3227 -0.5472 -0.8062 H 0 0 0 0 0 0 -4.4168 -0.5152 0.9711 H 0 0 0 0 0 0 -2.3164 0.2063 0.1602 H 0 0 0 0 0 0 -0.3566 4.0392 0.3402 H 0 0 0 0 0 0 -2.5501 5.1756 0.2098 H 0 0 0 0 0 0 -5.5623 3.2944 0.0048 H 0 0 0 0 0 0 1.0322 2.7939 -0.7602 H 0 0 0 0 0 0 2.9175 1.5629 0.5555 H 0 0 0 0 0 0 2.2835 0.3052 -0.2765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 M END > ZINC00405104 > 0.356232 > 9.20836e-05 > 1 > ZINC00405104-100 $$$$ ZINC00410035 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 0.0844 -0.0161 0.2165 C 0 0 0 0 0 0 0.0675 1.3919 0.2576 C 0 0 0 0 0 0 1.2669 2.1150 0.1027 C 0 0 0 0 0 0 2.4804 1.4295 -0.0923 C 0 0 0 0 0 0 2.4980 0.0219 -0.1324 C 0 0 0 0 0 0 1.2995 -0.7055 0.0224 C 0 0 0 0 0 0 1.3163 -2.2214 -0.0307 C 0 0 0 0 0 0 1.1502 -2.7440 -1.4685 C 0 0 0 0 0 0 1.1791 -4.2700 -1.5644 C 0 0 0 0 0 0 1.1314 -4.9711 -0.5540 O 0 0 0 0 0 0 1.2556 -4.7925 -2.7951 N 0 0 0 0 0 0 1.2718 -6.1737 -2.9729 N 0 0 0 0 0 0 1.2631 3.4776 0.1395 O 0 0 0 0 0 0 -0.8388 -0.5646 0.3351 H 0 0 0 0 0 0 -0.8710 1.9044 0.4081 H 0 0 0 0 0 0 3.3994 1.9849 -0.2100 H 0 0 0 0 0 0 3.4350 -0.4944 -0.2820 H 0 0 0 0 0 0 2.2517 -2.5855 0.3977 H 0 0 0 0 0 0 0.5213 -2.6112 0.6074 H 0 0 0 0 0 0 0.2048 -2.3913 -1.8812 H 0 0 0 0 0 0 1.9441 -2.3387 -2.0966 H 0 0 0 0 0 0 1.2803 -4.1999 -3.6128 H 0 0 0 0 0 0 2.2364 -6.4994 -2.9445 H 0 0 0 0 0 0 0.7994 -6.5908 -2.1694 H 0 0 0 0 0 0 0.4096 3.8494 0.2972 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 M END > ZINC00410035 > -7.62302 > 0.000133026 > 1 > ZINC00410035-101 $$$$ ZINC00431670 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -0.0418 4.5454 0.1720 C 0 0 0 0 0 0 0.9876 3.7527 0.7202 C 0 0 0 0 0 0 0.9258 2.3484 0.6141 C 0 0 0 0 0 0 -0.1644 1.7464 -0.0436 C 0 0 0 0 0 0 -1.1979 2.5335 -0.5887 C 0 0 0 0 0 0 -1.1338 3.9378 -0.4816 C 0 0 0 0 0 0 -0.2490 -0.0398 -0.1429 S 0 0 0 0 0 0 -1.6082 -0.4268 -0.5475 O 0 0 0 0 0 0 0.9295 -0.5320 -0.8668 O 0 0 0 0 0 0 -0.0579 -0.5144 1.4848 N 0 0 1 0 0 0 -1.1738 -0.3132 2.4047 C 0 0 0 0 0 0 -1.0256 -1.1383 3.6780 C 0 0 0 0 0 0 -0.3067 -2.1383 3.6748 O 0 0 0 0 0 0 -1.6951 -0.7301 4.7634 N 0 0 0 0 0 0 -1.5872 -1.4321 5.9628 N 0 0 0 0 0 0 0.0077 5.6225 0.2508 H 0 0 0 0 0 0 1.8248 4.2203 1.2187 H 0 0 0 0 0 0 1.7055 1.7245 1.0274 H 0 0 0 0 0 0 -2.0293 2.0560 -1.0872 H 0 0 0 0 0 0 -1.9204 4.5479 -0.9025 H 0 0 0 0 0 0 0.2529 -1.4866 1.5350 H 0 0 0 0 0 0 -1.2564 0.7478 2.6413 H 0 0 0 0 0 0 -2.1042 -0.6164 1.9228 H 0 0 0 0 0 0 -2.2683 0.1011 4.7423 H 0 0 0 0 0 0 -2.2869 -2.1724 5.9788 H 0 0 0 0 0 0 -0.6756 -1.8922 5.9708 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC00431670 > -24.0907 > 0.000160045 > 1 > 10_R_7_11_21 > 10_R_7_11_21 > ZINC00431670-102 $$$$ ZINC00431919 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -2.4524 1.5703 0.1986 C 0 0 0 0 0 0 -0.7827 2.2608 -0.0025 S 0 0 0 0 0 0 -0.7885 3.6458 0.4811 O 0 0 0 0 0 0 -0.3099 1.9273 -1.3518 O 0 0 0 0 0 0 0.1498 1.3432 1.1138 N 0 0 2 0 0 0 0.0251 -0.0458 1.1730 N 0 0 0 0 0 0 0.8346 -0.6230 0.3523 C 0 0 0 0 0 0 0.9204 -2.0909 0.1876 C 0 0 0 0 0 0 1.8212 -2.5776 -0.7868 C 0 0 0 0 0 0 1.9671 -3.9594 -1.0137 C 0 0 0 0 0 0 1.2111 -4.8786 -0.2669 C 0 0 0 0 0 0 0.3084 -4.4121 0.7078 C 0 0 0 0 0 0 0.1581 -3.0296 0.9399 C 0 0 0 0 0 0 -0.7328 -2.6417 1.9011 O 0 0 0 0 0 0 1.3619 -6.2145 -0.4964 O 0 0 0 0 0 0 -2.7708 1.6910 1.2307 H 0 0 0 0 0 0 -3.1240 2.1113 -0.4645 H 0 0 0 0 0 0 -2.4338 0.5182 -0.0774 H 0 0 0 0 0 0 0.2153 1.7958 2.0259 H 0 0 0 0 0 0 1.4984 -0.0198 -0.2725 H 0 0 0 0 0 0 2.4116 -1.8906 -1.3759 H 0 0 0 0 0 0 2.6598 -4.3148 -1.7633 H 0 0 0 0 0 0 -0.2786 -5.1076 1.2891 H 0 0 0 0 0 0 -0.7364 -1.6943 1.9814 H 0 0 0 0 0 0 0.8155 -6.7612 0.0475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC00431919 > -33.0949 > 9.73382e-05 > 1 > 5_S_2_6_19 > 5_S_2_6_19 > ZINC00431919-103 $$$$ ZINC00435613 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.3101 -2.8911 1.9873 C 0 0 0 0 0 0 6.1044 -1.9536 1.2747 O 0 0 0 0 0 0 5.4597 -0.9065 0.6481 C 0 0 0 0 0 0 4.0599 -0.6917 0.6745 C 0 0 0 0 0 0 3.4811 0.4094 0.0025 C 0 0 0 0 0 0 4.3188 1.2993 -0.7048 C 0 0 0 0 0 0 5.7112 1.0968 -0.7360 C 0 0 0 0 0 0 6.2714 -0.0017 -0.0617 C 0 0 0 0 0 0 7.6148 -0.2135 -0.0846 O 0 0 0 0 0 0 2.0238 0.6053 0.0384 C 0 0 0 0 0 0 1.2237 1.7846 0.1104 C 0 0 0 0 0 0 -0.0716 1.3606 0.1278 C 0 0 0 0 0 0 -0.0962 0.0080 0.0346 O 0 0 0 0 0 0 1.2260 -0.4584 -0.0204 N 0 0 0 0 0 0 1.6892 3.1948 0.2664 C 0 0 0 0 0 0 2.7005 3.4782 0.8922 O 0 0 0 0 0 0 0.9772 4.1314 -0.3497 N 0 0 0 0 0 0 4.7713 -2.4150 2.8078 H 0 0 0 0 0 0 4.5980 -3.3921 1.3299 H 0 0 0 0 0 0 5.9553 -3.6568 2.4179 H 0 0 0 0 0 0 3.4015 -1.3610 1.2064 H 0 0 0 0 0 0 3.8966 2.1442 -1.2272 H 0 0 0 0 0 0 6.3490 1.7821 -1.2746 H 0 0 0 0 0 0 7.8002 -0.9899 0.4266 H 0 0 0 0 0 0 -1.0267 1.8574 0.2102 H 0 0 0 0 0 0 0.1822 3.9014 -0.9207 H 0 0 0 0 0 0 1.2991 5.0831 -0.2603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00435613 > -26.5334 > 3.97925e-05 > 1 > ZINC00435613-104 $$$$ ZINC00438536 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.0401 0.0309 0.0000 C 0 0 0 0 0 0 6.2562 -0.6829 0.0149 C 0 0 0 0 0 0 6.2384 -2.0836 0.1520 C 0 0 0 0 0 0 5.0136 -2.7580 0.2717 C 0 0 0 0 0 0 3.7986 -2.0510 0.2553 C 0 0 0 0 0 0 3.8017 -0.6452 0.1200 C 0 0 0 0 0 0 2.5196 0.0894 0.1061 C 0 0 0 0 0 0 2.4151 1.3549 0.0224 N 0 0 0 0 0 0 1.1602 1.9679 -0.0009 C 0 0 0 0 0 0 0.9403 3.0053 0.8479 C 0 0 0 0 0 0 -0.2531 3.6960 0.8874 N 0 0 0 0 0 0 -0.4114 4.4647 1.5226 H 0 0 0 0 0 0 -1.2996 3.3692 0.0381 C 0 0 0 0 0 0 -2.3593 3.9803 0.0709 O 0 0 0 0 0 0 -1.0835 2.3233 -0.8450 N 0 0 0 0 0 0 -1.8323 2.0819 -1.4728 H 0 0 0 0 0 0 0.0890 1.5779 -0.9444 C 0 0 0 0 0 0 0.1480 0.6733 -1.7766 O 0 0 0 0 0 0 5.0517 -4.1091 0.4031 O 0 0 0 0 0 0 7.3893 -2.8193 0.1725 O 0 0 0 0 0 0 5.0588 1.1065 -0.1074 H 0 0 0 0 0 0 7.1882 -0.1458 -0.0797 H 0 0 0 0 0 0 2.8694 -2.5948 0.3464 H 0 0 0 0 0 0 1.6229 -0.5339 0.1804 H 0 0 0 0 0 0 1.7235 3.3121 1.5269 H 0 0 0 0 0 0 5.9737 -4.3405 0.3802 H 0 0 0 0 0 0 8.1684 -2.2936 0.0721 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC00438536 > -49.2582 > 0.00013518 > 1 > ZINC00438536-105 $$$$ ZINC00439168 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0867 3.7535 2.4797 C 0 0 0 0 0 0 1.0290 4.1891 1.0436 C 0 0 0 0 0 0 0.9760 3.4350 -0.1073 C 0 0 0 0 0 0 0.9987 4.3343 -1.2264 C 0 0 0 0 0 0 0.9872 4.2019 -2.6374 C 0 0 0 0 0 0 0.9926 5.3289 -3.4808 C 0 0 0 0 0 0 1.0107 6.6253 -2.9330 C 0 0 0 0 0 0 1.0250 6.7890 -1.5367 C 0 0 0 0 0 0 1.0226 5.6571 -0.6979 C 0 0 0 0 0 0 1.0351 5.5407 0.6877 N 0 0 0 0 0 0 1.0520 6.6701 1.6057 C 0 0 0 0 0 0 -0.3665 7.1827 1.8841 C 0 0 0 0 0 0 -0.3003 8.2746 2.7760 O 0 0 0 0 0 0 0.9780 5.1513 -4.8308 O 0 0 0 0 0 0 0.9426 1.9577 -0.2814 C 0 0 0 0 0 0 1.5729 1.3715 -1.1597 O 0 0 0 0 0 0 0.1168 1.3206 0.5576 N 0 0 0 0 0 0 -0.0285 -0.0641 0.5004 N 0 0 0 0 0 0 1.9544 4.1831 2.9809 H 0 0 0 0 0 0 0.1944 4.0690 3.0208 H 0 0 0 0 0 0 1.1782 2.6731 2.5813 H 0 0 0 0 0 0 0.9791 3.2138 -3.0747 H 0 0 0 0 0 0 1.0155 7.4972 -3.5711 H 0 0 0 0 0 0 1.0434 7.7801 -1.1113 H 0 0 0 0 0 0 1.5469 6.3877 2.5341 H 0 0 0 0 0 0 1.6633 7.4631 1.1733 H 0 0 0 0 0 0 -0.8497 7.4992 0.9583 H 0 0 0 0 0 0 -0.9811 6.3942 2.3207 H 0 0 0 0 0 0 -1.1747 8.6024 2.9286 H 0 0 0 0 0 0 1.0297 5.9520 -5.3292 H 0 0 0 0 0 0 -0.4136 1.8422 1.2390 H 0 0 0 0 0 0 -0.7645 -0.2892 -0.1667 H 0 0 0 0 0 0 0.8371 -0.4464 0.1169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00439168 > 4.25456 > 4.46352e-05 > 1 > ZINC00439168-106 $$$$ ZINC00441504 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.3664 0.0088 0.0876 C 0 0 0 0 0 0 -1.1276 -0.6544 -0.0174 C 0 0 0 0 0 0 0.0548 0.1056 0.0129 C 0 0 0 0 0 0 0.0373 1.5256 0.1464 C 0 0 0 0 0 0 -1.2151 2.1654 0.2485 C 0 0 0 0 0 0 -2.4068 1.4137 0.2197 C 0 0 0 0 0 0 -3.6012 2.0598 0.3207 O 0 0 0 0 0 0 1.3237 2.0440 0.1473 N 0 0 0 0 0 0 2.0767 0.9538 0.0275 C 0 0 0 0 0 0 1.4007 -0.2045 -0.0653 N 0 0 0 0 0 0 1.8273 -1.1114 -0.1649 H 0 0 0 0 0 0 3.5630 0.9949 -0.0437 C 0 0 0 0 0 0 4.0431 1.4765 -1.4197 C 0 0 0 0 0 0 5.5639 1.5000 -1.5133 C 0 0 0 0 0 0 6.2251 0.5565 -1.0815 O 0 0 0 0 0 0 6.1269 2.5737 -2.0822 N 0 0 0 0 0 0 7.5122 2.6658 -2.1921 N 0 0 0 0 0 0 -3.2786 -0.5707 0.0652 H 0 0 0 0 0 0 -1.0913 -1.7277 -0.1188 H 0 0 0 0 0 0 -1.2492 3.2380 0.3500 H 0 0 0 0 0 0 -4.3548 1.4905 0.3032 H 0 0 0 0 0 0 3.9286 1.6630 0.7377 H 0 0 0 0 0 0 3.9638 0.0057 0.1826 H 0 0 0 0 0 0 3.6621 0.8162 -2.1988 H 0 0 0 0 0 0 3.6374 2.4692 -1.6197 H 0 0 0 0 0 0 5.5635 3.3445 -2.4136 H 0 0 0 0 0 0 7.9176 2.0965 -1.4477 H 0 0 0 0 0 0 7.8033 2.2462 -3.0733 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00441504 > -37.4964 > 0.000174669 > 1 > ZINC00441504-107 $$$$ ZINC00473835 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 4.4170 0.6298 -1.5452 C 0 0 0 0 0 0 3.4513 1.7731 -1.2198 C 0 0 0 0 0 0 2.1481 1.2471 -1.0293 O 0 0 0 0 0 0 1.1450 2.0814 -0.7360 C 0 0 0 0 0 0 1.2676 3.2981 -0.6092 O 0 0 0 0 0 0 -0.0058 1.3239 -0.6010 N 0 0 0 0 0 0 -1.3200 1.7540 -0.2823 C 0 0 0 0 0 0 -1.7375 3.1073 -0.3415 C 0 0 0 0 0 0 -3.0650 3.4549 -0.0210 C 0 0 0 0 0 0 -3.9799 2.4531 0.3506 C 0 0 0 0 0 0 -3.5788 1.1057 0.4101 C 0 0 0 0 0 0 -2.2516 0.7587 0.0880 C 0 0 0 0 0 0 -5.6581 2.9070 0.7814 S 0 0 0 0 0 0 -6.3310 3.4704 -0.3953 O 0 0 0 0 0 0 -6.2566 1.8094 1.5521 O 0 0 0 0 0 0 -5.4390 4.1860 1.8789 N 0 0 0 0 0 0 4.4507 -0.0979 -0.7342 H 0 0 0 0 0 0 4.1155 0.1087 -2.4541 H 0 0 0 0 0 0 5.4278 1.0085 -1.6968 H 0 0 0 0 0 0 3.4412 2.5005 -2.0330 H 0 0 0 0 0 0 3.7752 2.2946 -0.3178 H 0 0 0 0 0 0 0.1499 0.3346 -0.7072 H 0 0 0 0 0 0 -1.0636 3.8974 -0.6365 H 0 0 0 0 0 0 -3.3909 4.4841 -0.0628 H 0 0 0 0 0 0 -4.2916 0.3472 0.6998 H 0 0 0 0 0 0 -1.9558 -0.2794 0.1340 H 0 0 0 0 0 0 -6.3286 4.6692 1.9809 H 0 0 0 0 0 0 -5.1356 3.8004 2.7701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00473835 > -33.5086 > 8.63148e-05 > 1 > ZINC00473835-108 $$$$ ZINC00489239 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.1589 1.9117 0.1749 C 0 0 0 0 0 0 -1.2392 3.3175 0.1657 C 0 0 0 0 0 0 -0.0664 4.1030 0.0754 C 0 0 0 0 0 0 -0.0722 5.5787 0.0616 C 0 0 0 0 0 0 1.1024 6.2378 0.0030 C 0 0 0 0 0 0 2.4080 5.5455 -0.0720 C 0 0 0 0 0 0 3.4678 6.1632 -0.1370 O 0 0 0 0 0 0 2.3658 4.1808 -0.0782 O 0 0 0 0 0 0 1.1925 3.4622 0.0001 C 0 0 0 0 0 0 1.2663 2.0545 0.0061 C 0 0 0 0 0 0 0.0957 1.2790 0.0930 C 0 0 0 0 0 0 0.1861 -0.0818 0.0998 O 0 0 0 0 0 0 -1.3989 6.3324 0.1424 C 0 0 0 0 0 0 -2.0489 6.4484 1.5239 C 0 0 0 0 0 0 -1.6627 5.7550 2.4632 O 0 0 0 0 0 0 -3.0516 7.3279 1.6481 N 0 0 0 0 0 0 -3.6838 7.5033 2.8765 N 0 0 0 0 0 0 -2.0665 1.3311 0.2497 H 0 0 0 0 0 0 -2.2118 3.7772 0.2437 H 0 0 0 0 0 0 1.1302 7.3168 0.0086 H 0 0 0 0 0 0 2.2291 1.5681 -0.0522 H 0 0 0 0 0 0 -0.6416 -0.5246 0.2055 H 0 0 0 0 0 0 -1.2178 7.3539 -0.1940 H 0 0 0 0 0 0 -2.1075 5.9130 -0.5716 H 0 0 0 0 0 0 -3.3485 7.8979 0.8689 H 0 0 0 0 0 0 -4.4364 6.8224 2.9619 H 0 0 0 0 0 0 -3.0050 7.2792 3.6058 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00489239 > 3.01379 > 0.00012631 > 1 > ZINC00489239-109 $$$$ ZINC00493176 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -9.8113 -0.8096 -0.6214 C 0 0 0 0 0 0 -8.4477 -1.5156 -0.6968 C 0 0 0 0 0 0 -7.2702 -0.5373 -0.7338 C 0 0 0 0 0 0 -7.4194 0.5785 -1.2263 O 0 0 0 0 0 0 -6.1133 -0.9974 -0.2273 N 0 0 0 0 0 0 -4.8623 -0.3328 -0.1075 C 0 0 0 0 0 0 -4.7268 1.0752 -0.0674 C 0 0 0 0 0 0 -3.4555 1.6636 0.0790 C 0 0 0 0 0 0 -2.2990 0.8620 0.1820 C 0 0 0 0 0 0 -2.4376 -0.5451 0.1696 C 0 0 0 0 0 0 -3.7093 -1.1348 0.0271 C 0 0 0 0 0 0 -0.9550 1.5113 0.3495 C 0 0 0 0 0 0 -0.8278 2.5759 0.9530 O 0 0 0 0 0 0 0.0684 0.8902 -0.2523 N 0 0 0 0 0 0 1.3577 1.4188 -0.1960 N 0 0 0 0 0 0 -10.6237 -1.5330 -0.5564 H 0 0 0 0 0 0 -9.8715 -0.1591 0.2520 H 0 0 0 0 0 0 -9.9864 -0.1937 -1.5048 H 0 0 0 0 0 0 -8.4050 -2.1379 -1.5910 H 0 0 0 0 0 0 -8.3421 -2.1810 0.1605 H 0 0 0 0 0 0 -6.1256 -1.9601 0.0657 H 0 0 0 0 0 0 -5.5868 1.7253 -0.1361 H 0 0 0 0 0 0 -3.3686 2.7410 0.1128 H 0 0 0 0 0 0 -1.5744 -1.1845 0.2834 H 0 0 0 0 0 0 -3.7889 -2.2121 0.0202 H 0 0 0 0 0 0 -0.0954 0.0569 -0.7970 H 0 0 0 0 0 0 1.2783 2.4352 -0.2438 H 0 0 0 0 0 0 1.7599 1.2039 0.7149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 M END > ZINC00493176 > 6.46198 > 0.000140521 > 1 > ZINC00493176-110 $$$$ ZINC00507293 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4236 -0.6412 -0.9107 C 0 0 0 0 0 0 0.9410 -0.2955 -0.8901 C 0 0 0 0 0 0 0.1441 -1.0465 -1.4444 O 0 0 0 0 0 0 0.6164 0.8455 -0.2574 N 0 0 0 0 0 0 -0.6601 1.4425 -0.0607 C 0 0 0 0 0 0 -0.6831 2.7838 0.3755 C 0 0 0 0 0 0 -1.9052 3.4434 0.6066 C 0 0 0 0 0 0 -3.1303 2.7657 0.4201 C 0 0 0 0 0 0 -3.1096 1.4299 -0.0249 C 0 0 0 0 0 0 -1.8889 0.7673 -0.2543 C 0 0 0 0 0 0 -4.3269 3.3568 0.6064 N 0 0 0 0 0 0 -4.6543 4.4881 1.3368 C 0 0 0 0 0 0 -4.0359 4.9107 2.4717 C 0 0 0 0 0 0 -4.4373 6.0420 3.1506 N 0 0 0 0 0 0 -3.9813 6.3570 3.9944 H 0 0 0 0 0 0 -5.5111 6.8021 2.7087 C 0 0 0 0 0 0 -5.8661 7.8084 3.3080 O 0 0 0 0 0 0 -6.1600 6.3615 1.5657 N 0 0 0 0 0 0 -6.9475 6.8966 1.2396 H 0 0 0 0 0 0 -5.8142 5.2314 0.8304 C 0 0 0 0 0 0 -6.4745 4.9234 -0.1617 O 0 0 0 0 0 0 2.8107 -0.7354 0.1038 H 0 0 0 0 0 0 2.5837 -1.5904 -1.4234 H 0 0 0 0 0 0 2.9895 0.1272 -1.4371 H 0 0 0 0 0 0 1.3986 1.3710 0.0968 H 0 0 0 0 0 0 0.2375 3.3284 0.5239 H 0 0 0 0 0 0 -1.8841 4.4806 0.9035 H 0 0 0 0 0 0 -4.0331 0.8923 -0.1833 H 0 0 0 0 0 0 -1.9268 -0.2625 -0.5749 H 0 0 0 0 0 0 -5.0627 3.0847 -0.0354 H 0 0 0 0 0 0 -3.2090 4.3495 2.8804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC00507293 > -52.4872 > 0.000108352 > 1 > ZINC00507293-111 $$$$ ZINC00519710 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.5470 -1.7579 2.6884 C 0 0 0 0 0 0 -3.0795 -1.0727 3.7945 C 0 0 0 0 0 0 -3.4296 0.2842 3.6741 C 0 0 0 0 0 0 -3.2520 0.9643 2.4536 C 0 0 0 0 0 0 -2.7239 0.2779 1.3274 C 0 0 0 0 0 0 -2.3709 -1.0858 1.4643 C 0 0 0 0 0 0 -2.5183 0.9827 -0.0146 C 0 0 1 0 0 0 -3.3799 1.6361 -0.1527 H 0 0 0 0 0 0 -1.2495 1.8495 -0.0308 C 0 0 0 0 0 0 -1.2721 3.1977 0.1731 C 0 0 0 0 0 0 -0.1475 4.0002 0.1694 N 0 0 0 0 0 0 -0.1283 4.9941 0.3469 H 0 0 0 0 0 0 1.1068 3.4442 -0.0474 C 0 0 0 0 0 0 2.1142 4.1386 -0.0477 O 0 0 0 0 0 0 1.1593 2.0756 -0.2600 N 0 0 0 0 0 0 2.0666 1.6653 -0.4185 H 0 0 0 0 0 0 0.0603 1.2146 -0.2701 C 0 0 0 0 0 0 0.2507 0.0160 -0.4794 O 0 0 0 0 0 0 -2.3898 3.9091 0.4011 O 0 0 0 0 0 0 -2.5768 0.1026 -1.1303 O 0 0 0 0 0 0 -3.6004 2.2855 2.4141 O 0 0 0 0 0 0 -2.2750 -2.8000 2.7770 H 0 0 0 0 0 0 -3.2189 -1.5850 4.7351 H 0 0 0 0 0 0 -3.8358 0.8095 4.5262 H 0 0 0 0 0 0 -1.9592 -1.6326 0.6292 H 0 0 0 0 0 0 -2.1907 4.8304 0.3373 H 0 0 0 0 0 0 -1.7930 -0.4335 -1.1153 H 0 0 0 0 0 0 -3.3661 2.7551 1.6238 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 M END > ZINC00519710 > 7_S_20_9_5_8 > 11.8142 > 6.6344e-05 > 1 > 7_S_20_9_5_8 > 7_S_20_9_5_8 > ZINC00519710-112 $$$$ ZINC00519711 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.1374 1.0369 0.4493 C 0 0 0 0 0 0 -1.3152 1.7355 0.1316 C 0 0 0 0 0 0 -1.2477 3.0919 -0.2336 C 0 0 0 0 0 0 -0.0040 3.7543 -0.2856 C 0 0 0 0 0 0 1.1919 3.0590 0.0290 C 0 0 0 0 0 0 1.1060 1.6948 0.3995 C 0 0 0 0 0 0 2.5520 3.7700 -0.0274 C 0 0 2 0 0 0 2.4604 4.6264 0.6409 H 0 0 0 0 0 0 2.9149 4.2887 -1.4277 C 0 0 0 0 0 0 3.0251 5.6140 -1.7329 C 0 0 0 0 0 0 3.3059 6.0952 -2.9976 N 0 0 0 0 0 0 3.4413 7.0674 -3.2298 H 0 0 0 0 0 0 3.4927 5.2160 -4.0558 C 0 0 0 0 0 0 3.7420 5.6246 -5.1825 O 0 0 0 0 0 0 3.3940 3.8630 -3.7725 N 0 0 0 0 0 0 3.5404 3.2169 -4.5317 H 0 0 0 0 0 0 3.1245 3.3163 -2.5160 C 0 0 0 0 0 0 3.1080 2.0903 -2.4001 O 0 0 0 0 0 0 2.8529 6.6180 -0.8574 O 0 0 0 0 0 0 3.6159 2.9873 0.5048 O 0 0 0 0 0 0 0.0191 5.0715 -0.6430 O 0 0 0 0 0 0 -0.1850 -0.0049 0.7325 H 0 0 0 0 0 0 -2.2696 1.2310 0.1696 H 0 0 0 0 0 0 -2.1617 3.6142 -0.4738 H 0 0 0 0 0 0 1.9925 1.1332 0.6522 H 0 0 0 0 0 0 2.5773 7.3890 -1.3236 H 0 0 0 0 0 0 3.7224 2.2392 -0.0677 H 0 0 0 0 0 0 -0.8446 5.4380 -0.7550 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 M END > ZINC00519711 > 7_R_20_9_5_8 > 11.9007 > 0.000105791 > 1 > 7_R_20_9_5_8 > 7_R_20_9_5_8 > ZINC00519711-113 $$$$ ZINC00531932 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.5157 5.9248 -0.0563 C 0 0 0 0 0 0 -0.2424 5.3005 -0.1126 O 0 0 0 0 0 0 -0.1771 3.9238 -0.0404 C 0 0 0 0 0 0 -1.3163 3.0934 0.0890 C 0 0 0 0 0 0 -1.1742 1.6971 0.1536 C 0 0 0 0 0 0 0.1042 1.1160 0.0922 C 0 0 0 0 0 0 1.2608 1.9168 -0.0335 C 0 0 0 0 0 0 1.1063 3.3309 -0.1026 C 0 0 0 0 0 0 2.1857 4.1621 -0.2371 O 0 0 0 0 0 0 2.5719 1.2169 -0.0855 C 0 0 0 0 0 0 3.7139 1.7750 -0.1086 N 0 0 0 0 0 0 4.8656 0.9854 -0.1697 N 0 0 0 0 0 0 6.1128 1.4797 -0.0798 C 0 0 0 0 0 0 7.0389 0.5447 -0.1702 N 0 0 0 0 0 0 6.3014 -0.6102 -0.3258 N 0 0 0 0 0 0 5.0227 -0.3594 -0.3261 N 0 0 0 0 0 0 6.3544 2.8301 0.0967 N 0 0 0 0 0 0 -2.1498 5.6135 -0.8874 H 0 0 0 0 0 0 -2.0220 5.7141 0.8865 H 0 0 0 0 0 0 -1.3881 7.0049 -0.1267 H 0 0 0 0 0 0 -2.3126 3.5045 0.1397 H 0 0 0 0 0 0 -2.0496 1.0708 0.2513 H 0 0 0 0 0 0 0.1875 0.0394 0.1457 H 0 0 0 0 0 0 2.9954 3.6776 -0.3077 H 0 0 0 0 0 0 2.5013 0.1251 -0.0994 H 0 0 0 0 0 0 5.5962 3.4752 0.2448 H 0 0 0 0 0 0 7.2979 3.1599 0.2214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00531932 > 1.9854 > 0.000119542 > 1 > ZINC00531932-114 $$$$ ZINC00542214 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.1143 1.1636 0.0736 C 0 0 0 0 0 0 -0.6489 1.5509 1.2066 O 0 0 0 0 0 0 -1.9547 1.1241 1.2875 C 0 0 0 0 0 0 -2.5938 0.3168 0.3130 C 0 0 0 0 0 0 -3.9388 -0.0782 0.4721 C 0 0 0 0 0 0 -4.6818 0.3200 1.6040 C 0 0 0 0 0 0 -4.0208 1.1367 2.5817 C 0 0 0 0 0 0 -2.6814 1.5295 2.4226 C 0 0 0 0 0 0 -4.9555 1.3868 3.5840 N 0 0 0 0 0 0 -4.8392 1.9276 4.4295 H 0 0 0 0 0 0 -6.1484 0.7687 3.2665 C 0 0 0 0 0 0 -6.0102 0.1252 2.0932 C 0 0 0 0 0 0 -7.1187 -0.5837 1.5850 N 0 0 0 0 0 0 -7.0361 -1.0830 0.7121 H 0 0 0 0 0 0 -8.3022 -0.6286 2.2476 C 0 0 0 0 0 0 -9.2350 -1.2853 1.7873 O 0 0 0 0 0 0 -8.4015 0.0634 3.4351 N 0 0 0 0 0 0 -7.3937 0.7633 4.0347 C 0 0 0 0 0 0 -7.4711 1.3387 5.1236 O 0 0 0 0 0 0 -9.6361 0.0197 4.0944 N 0 0 0 0 0 0 0.2106 0.0789 0.0102 H 0 0 0 0 0 0 1.1184 1.5791 0.1573 H 0 0 0 0 0 0 -0.3237 1.5434 -0.8504 H 0 0 0 0 0 0 -2.0708 -0.0148 -0.5714 H 0 0 0 0 0 0 -4.4099 -0.6925 -0.2793 H 0 0 0 0 0 0 -2.1989 2.1438 3.1669 H 0 0 0 0 0 0 -10.1520 -0.7852 3.7395 H 0 0 0 0 0 0 -9.4691 -0.0907 5.0928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00542214 > 0.0238237 > 4.51646e-05 > 1 > ZINC00542214-115 $$$$ ZINC00545407 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.0755 -0.3066 -0.0836 C 0 0 0 0 0 0 2.6701 0.2493 -0.0432 C 0 0 0 0 0 0 2.4241 1.6288 -0.0305 C 0 0 0 0 0 0 1.0768 2.0117 0.0035 C 0 0 0 0 0 0 0.0836 1.1063 0.0252 N 0 0 0 0 0 0 0.4267 -0.1777 0.0119 C 0 0 0 0 0 0 1.6694 -0.6429 -0.0265 N 0 0 0 0 0 0 -0.6488 -1.0384 0.0320 N 0 0 0 0 0 0 -0.9147 -2.3963 0.0510 C 0 0 0 0 0 0 0.0813 -3.2797 0.0775 N 0 0 0 0 0 0 -0.3455 -4.5229 0.0943 C 0 0 0 0 0 0 -1.5863 -4.9698 0.0718 N 0 0 0 0 0 0 -2.4492 -3.9738 0.0549 C 0 0 0 0 0 0 -2.2177 -2.6751 0.0352 N 0 0 0 0 0 0 -3.7620 -4.3348 0.0429 N 0 0 0 0 0 0 0.6252 -5.4765 0.1245 N 0 0 0 0 0 0 0.6684 3.4675 0.0255 C 0 0 0 0 0 0 4.4249 -0.3636 -1.1140 H 0 0 0 0 0 0 4.7577 0.3268 0.4827 H 0 0 0 0 0 0 4.1063 -1.3087 0.3454 H 0 0 0 0 0 0 3.2260 2.3520 -0.0453 H 0 0 0 0 0 0 -1.5009 -0.5120 0.0396 H 0 0 0 0 0 0 -4.4385 -3.6258 -0.1848 H 0 0 0 0 0 0 -3.9742 -5.2998 -0.1480 H 0 0 0 0 0 0 0.3541 -6.4189 -0.0986 H 0 0 0 0 0 0 1.5631 -5.1711 -0.0772 H 0 0 0 0 0 0 0.5693 3.8117 1.0546 H 0 0 0 0 0 0 1.4103 4.0864 -0.4785 H 0 0 0 0 0 0 -0.2887 3.6071 -0.4777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00545407 > -289.094 > 0.000295752 > 1 > ZINC00545407-116 $$$$ ZINC00547185 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.7648 6.4207 1.2681 C 0 0 0 0 0 0 2.3494 5.7241 0.0176 C 0 0 0 0 0 0 3.8880 5.9109 -0.0077 C 0 0 0 0 0 0 4.2691 7.2703 0.1072 O 0 0 0 0 0 0 1.7138 6.2954 -1.2772 C 0 0 0 0 0 0 2.0643 5.5158 -2.4118 O 0 0 0 0 0 0 2.1030 4.2833 0.0966 N 0 0 0 0 0 0 0.9381 3.6201 0.0892 C 0 0 0 0 0 0 -0.1669 4.1667 0.0999 O 0 0 0 0 0 0 1.0729 2.1172 0.0527 C 0 0 0 0 0 0 -0.0720 1.2999 -0.0693 C 0 0 0 0 0 0 0.1118 -0.0960 -0.0948 C 0 0 0 0 0 0 1.4303 -0.5818 0.0052 C 0 0 0 0 0 0 1.6614 -1.9211 -0.0142 O 0 0 0 0 0 0 2.4910 0.2473 0.1225 N 0 0 0 0 0 0 0.8724 -2.4264 -0.1050 H 0 0 0 0 0 0 2.3175 1.5748 0.1463 N 0 0 0 0 0 0 2.2099 6.0318 2.1840 H 0 0 0 0 0 0 1.9502 7.4949 1.2468 H 0 0 0 0 0 0 0.6852 6.2924 1.3436 H 0 0 0 0 0 0 4.3500 5.3658 0.8172 H 0 0 0 0 0 0 4.3089 5.5008 -0.9278 H 0 0 0 0 0 0 5.2106 7.3263 0.0368 H 0 0 0 0 0 0 0.6263 6.3217 -1.1955 H 0 0 0 0 0 0 2.0327 7.3272 -1.4339 H 0 0 0 0 0 0 1.6094 5.8641 -3.1637 H 0 0 0 0 0 0 2.9026 3.6698 0.0261 H 0 0 0 0 0 0 -1.0569 1.7376 -0.1411 H 0 0 0 0 0 0 -0.7344 -0.7588 -0.1875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 28 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 2 0 0 0 M END > ZINC00547185 > 7.3964 > 4.6761e-05 > 1 > ZINC00547185-117 $$$$ ZINC00547185 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.7648 6.4207 1.2681 C 0 0 0 0 0 0 2.3494 5.7241 0.0176 C 0 0 0 0 0 0 3.8880 5.9109 -0.0077 C 0 0 0 0 0 0 4.2691 7.2703 0.1072 O 0 0 0 0 0 0 1.7138 6.2954 -1.2772 C 0 0 0 0 0 0 2.0643 5.5158 -2.4118 O 0 0 0 0 0 0 2.1030 4.2833 0.0966 N 0 0 0 0 0 0 0.9381 3.6201 0.0892 C 0 0 0 0 0 0 -0.1669 4.1667 0.0999 O 0 0 0 0 0 0 1.0729 2.1172 0.0527 C 0 0 0 0 0 0 -0.0720 1.2999 -0.0693 C 0 0 0 0 0 0 0.1118 -0.0960 -0.0948 C 0 0 0 0 0 0 1.4303 -0.5818 0.0052 C 0 0 0 0 0 0 1.6614 -1.9211 -0.0142 O 0 0 0 0 0 0 2.4910 0.2473 0.1225 N 0 0 0 0 0 0 0.8724 -2.4264 -0.1050 H 0 0 0 0 0 0 2.3175 1.5748 0.1463 N 0 0 0 0 0 0 2.2099 6.0318 2.1840 H 0 0 0 0 0 0 1.9502 7.4949 1.2468 H 0 0 0 0 0 0 0.6852 6.2924 1.3436 H 0 0 0 0 0 0 4.3500 5.3658 0.8172 H 0 0 0 0 0 0 4.3089 5.5008 -0.9278 H 0 0 0 0 0 0 5.2106 7.3263 0.0368 H 0 0 0 0 0 0 0.6263 6.3217 -1.1955 H 0 0 0 0 0 0 2.0327 7.3272 -1.4339 H 0 0 0 0 0 0 1.6094 5.8641 -3.1637 H 0 0 0 0 0 0 2.9026 3.6698 0.0261 H 0 0 0 0 0 0 -1.0569 1.7376 -0.1411 H 0 0 0 0 0 0 -0.7344 -0.7588 -0.1875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 28 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 2 0 0 0 M END > ZINC00547185 > 7.3964 > 4.6761e-05 > 1 > ZINC00547185-118 $$$$ ZINC00551302 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.3137 1.8453 0.0640 C 0 0 0 0 0 0 0.1673 1.0220 0.1073 C 0 0 0 0 0 0 -1.1174 1.6006 0.0908 C 0 0 0 0 0 0 -1.2254 3.0016 0.0318 C 0 0 0 0 0 0 -0.0945 3.8469 -0.0138 C 0 0 0 0 0 0 1.1854 3.2504 0.0034 C 0 0 0 0 0 0 -0.4943 5.1711 -0.0733 N 0 0 0 0 0 0 -1.7929 5.1998 -0.0640 N 0 0 0 0 0 0 -2.2566 3.9197 -0.0019 N 0 0 0 0 0 0 -3.6853 3.6799 0.0004 C 0 0 0 0 0 0 -4.2355 3.5717 -1.4333 C 0 0 0 0 0 0 -5.7420 3.3210 -1.4709 C 0 0 0 0 0 0 -6.3285 2.8660 -0.4897 O 0 0 0 0 0 0 -6.3763 3.6171 -2.6126 N 0 0 0 0 0 0 -7.7521 3.4300 -2.7205 N 0 0 0 0 0 0 2.2972 1.3987 0.0776 H 0 0 0 0 0 0 0.2753 -0.0524 0.1544 H 0 0 0 0 0 0 -2.0013 0.9808 0.1252 H 0 0 0 0 0 0 2.0644 3.8765 -0.0301 H 0 0 0 0 0 0 -3.8782 2.7629 0.5591 H 0 0 0 0 0 0 -4.1792 4.4869 0.5445 H 0 0 0 0 0 0 -4.0119 4.4881 -1.9808 H 0 0 0 0 0 0 -3.7388 2.7561 -1.9597 H 0 0 0 0 0 0 -5.8787 4.0001 -3.4041 H 0 0 0 0 0 0 -7.9331 2.4841 -3.0519 H 0 0 0 0 0 0 -8.1448 3.4906 -1.7799 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC00551302 > -3.03731 > 0.000119155 > 1 > ZINC00551302-119 $$$$ ZINC00571755 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 1.9002 2.5855 -1.5299 C 0 0 0 0 0 0 1.5191 1.6236 -0.0342 S 0 0 0 0 0 0 1.4208 2.5264 1.1192 O 0 0 0 0 0 0 2.3746 0.4321 -0.0054 O 0 0 0 0 0 0 -0.0665 1.0274 -0.3385 N 0 0 0 0 0 0 -1.2414 1.6737 -0.4644 C 0 0 0 0 0 0 -1.3745 3.0608 -0.2293 C 0 0 0 0 0 0 -2.6251 3.6934 -0.3731 C 0 0 0 0 0 0 -3.7656 2.9474 -0.7469 C 0 0 0 0 0 0 -3.6282 1.5661 -0.9962 C 0 0 0 0 0 0 -2.3787 0.9329 -0.8484 C 0 0 0 0 0 0 -5.1025 3.6063 -0.9185 C 0 0 0 0 0 0 -5.9202 3.2156 -1.7422 O 0 0 0 0 0 0 -5.3802 4.5929 -0.0764 N 0 0 0 0 0 0 1.1914 3.4033 -1.6278 H 0 0 0 0 0 0 2.9088 2.9814 -1.4293 H 0 0 0 0 0 0 1.8470 1.9300 -2.3958 H 0 0 0 0 0 0 -0.1103 0.0206 -0.3393 H 0 0 0 0 0 0 -0.5283 3.6593 0.0723 H 0 0 0 0 0 0 -2.6957 4.7573 -0.2023 H 0 0 0 0 0 0 -4.4906 0.9888 -1.3001 H 0 0 0 0 0 0 -2.3063 -0.1277 -1.0414 H 0 0 0 0 0 0 -4.7177 4.8428 0.6378 H 0 0 0 0 0 0 -6.2841 5.0304 -0.1467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC00571755 > -76.4124 > 0.000112069 > 1 > ZINC00571755-120 $$$$ ZINC00612652 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.6623 4.2857 -0.0958 C 0 0 0 0 0 0 -0.7592 3.1007 -0.0073 C 0 0 0 0 0 0 -1.1914 1.8464 0.0260 N 0 0 0 0 0 0 -0.0413 1.0697 0.1086 C 0 0 0 0 0 0 1.0580 1.8935 0.1265 C 0 0 0 0 0 0 0.5830 3.1970 0.0507 N 0 0 0 0 0 0 1.3969 4.3993 0.0477 C 0 0 0 0 0 0 1.6848 4.8895 1.4725 C 0 0 0 0 0 0 2.5038 6.1629 1.4658 C 0 0 0 0 0 0 3.8248 6.0139 1.4592 N 0 0 0 0 0 0 4.4470 7.1733 1.3944 C 0 0 0 0 0 0 3.9319 8.3865 1.3428 N 0 0 0 0 0 0 2.6135 8.3479 1.3372 C 0 0 0 0 0 0 1.8173 7.2997 1.3961 N 0 0 0 0 0 0 1.9853 9.5499 1.2672 N 0 0 0 0 0 0 5.8033 7.1040 1.3865 N 0 0 0 0 0 0 -1.5255 4.7902 -1.0520 H 0 0 0 0 0 0 -2.7030 3.9708 -0.0168 H 0 0 0 0 0 0 -1.4513 4.9863 0.7117 H 0 0 0 0 0 0 -0.0945 -0.0090 0.1495 H 0 0 0 0 0 0 2.1106 1.6581 0.1844 H 0 0 0 0 0 0 2.3328 4.1888 -0.4712 H 0 0 0 0 0 0 0.8924 5.1771 -0.5263 H 0 0 0 0 0 0 0.7518 5.0680 2.0080 H 0 0 0 0 0 0 2.2176 4.1209 2.0338 H 0 0 0 0 0 0 1.0063 9.5678 1.4968 H 0 0 0 0 0 0 2.5450 10.3669 1.4449 H 0 0 0 0 0 0 6.3052 7.9584 1.5607 H 0 0 0 0 0 0 6.2182 6.2278 1.6542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00612652 > -223.338 > 4.86425e-05 > 1 > ZINC00612652-121 $$$$ ZINC00612652 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6390 4.3636 -0.0775 C 0 0 0 0 0 0 -0.7391 3.1689 -0.0067 C 0 0 0 0 0 0 -0.0459 1.0538 0.0614 C 0 0 0 0 0 0 1.0598 1.8637 0.1194 C 0 0 0 0 0 0 0.6041 3.1582 0.0745 N 0 0 0 0 0 0 1.4288 4.3719 0.1065 C 0 0 0 0 0 0 1.6945 4.8605 1.5373 C 0 0 0 0 0 0 2.4967 6.1417 1.5210 C 0 0 0 0 0 0 3.8147 5.9995 1.4907 N 0 0 0 0 0 0 4.4259 7.1657 1.3898 C 0 0 0 0 0 0 3.8914 8.3683 1.3072 N 0 0 0 0 0 0 2.5742 8.3197 1.3278 C 0 0 0 0 0 0 1.7907 7.2606 1.4223 N 0 0 0 0 0 0 1.9327 9.5111 1.2212 N 0 0 0 0 0 0 5.7814 7.1120 1.3498 N 0 0 0 0 0 0 -1.4917 4.8584 -1.0385 H 0 0 0 0 0 0 -2.6772 4.0440 0.0178 H 0 0 0 0 0 0 -1.3904 5.0472 0.7353 H 0 0 0 0 0 0 -0.1338 -0.0267 0.0675 H 0 0 0 0 0 0 2.1140 1.6166 0.1843 H 0 0 0 0 0 0 2.3733 4.1580 -0.3964 H 0 0 0 0 0 0 0.9389 5.1519 -0.4785 H 0 0 0 0 0 0 0.7586 5.0366 2.0689 H 0 0 0 0 0 0 2.2369 4.1051 2.1078 H 0 0 0 0 0 0 0.9628 9.5433 1.4841 H 0 0 0 0 0 0 2.4927 10.3393 1.3479 H 0 0 0 0 0 0 6.2760 7.9814 1.4711 H 0 0 0 0 0 0 6.2246 6.2596 1.6471 H 0 0 0 0 0 0 -1.1317 1.8877 -0.0154 N 0 3 0 0 0 0 -2.0972 1.5793 -0.0749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 5 1 0 0 0 2 29 2 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00612652 > -191.988 > 8.22857e-05 > 1 > ZINC00612652-122 $$$$ ZINC00614684 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.3557 -6.4274 -0.4021 C 0 0 0 0 0 0 4.0591 -5.8489 -0.3819 O 0 0 0 0 0 0 3.9537 -4.4973 -0.1356 C 0 0 0 0 0 0 5.0584 -3.6393 0.0943 C 0 0 0 0 0 0 4.8560 -2.2658 0.3324 C 0 0 0 0 0 0 3.5530 -1.7344 0.3479 C 0 0 0 0 0 0 2.4451 -2.5793 0.1344 C 0 0 0 0 0 0 2.6542 -3.9519 -0.1175 C 0 0 0 0 0 0 1.1704 -2.0590 0.1256 O 0 0 0 0 0 0 0.4457 -2.0647 1.2739 C 0 0 0 0 0 0 -0.8097 -1.6605 1.1075 N 0 0 0 0 0 0 -1.4824 -1.6767 2.2361 C 0 0 0 0 0 0 -1.0703 -2.0134 3.4426 N 0 0 0 0 0 0 0.1968 -2.3768 3.4313 C 0 0 0 0 0 0 1.0281 -2.4395 2.4167 N 0 0 0 0 0 0 0.7182 -2.7362 4.6347 N 0 0 0 0 0 0 -2.7830 -1.2898 2.1454 N 0 0 0 0 0 0 5.9746 -5.9912 -1.1873 H 0 0 0 0 0 0 5.8575 -6.3145 0.5599 H 0 0 0 0 0 0 5.2700 -7.4948 -0.6053 H 0 0 0 0 0 0 6.0721 -4.0094 0.0906 H 0 0 0 0 0 0 5.7028 -1.6176 0.5037 H 0 0 0 0 0 0 3.4015 -0.6804 0.5301 H 0 0 0 0 0 0 1.8076 -4.5983 -0.2954 H 0 0 0 0 0 0 1.5900 -3.2387 4.6152 H 0 0 0 0 0 0 0.0611 -2.9345 5.3705 H 0 0 0 0 0 0 -3.0597 -0.8173 1.3010 H 0 0 0 0 0 0 -3.2536 -1.0666 3.0063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00614684 > -193.935 > 0.000133706 > 1 > ZINC00614684-123 $$$$ ZINC00715640 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -4.7970 -3.1049 0.0234 C 0 0 0 0 0 0 -3.5642 -2.1832 0.0178 C 0 0 0 0 0 0 -2.2235 -2.9333 0.0022 C 0 0 0 0 0 0 -2.2073 -4.1649 -0.0047 O 0 0 0 0 0 0 -0.9888 -2.1043 -0.0038 C 0 0 0 0 0 0 0.2752 -2.7335 -0.0179 C 0 0 0 0 0 0 1.4278 -2.0425 -0.0239 N 0 0 0 0 0 0 1.2960 -0.6954 -0.0155 C 0 0 0 0 0 0 2.4021 0.1778 -0.0201 C 0 0 0 0 0 0 2.3199 1.5076 -0.0123 N 0 0 0 0 0 0 1.0766 1.9830 0.0008 C 0 0 0 0 0 0 -0.0677 1.3075 0.0069 N 0 0 0 0 0 0 0.0258 -0.0308 -0.0011 C 0 0 0 0 0 0 -1.1110 -0.7612 0.0045 N 0 0 0 0 0 0 0.9624 3.3039 0.0089 N 0 0 0 0 0 0 3.6484 -0.3164 -0.0333 N 0 0 0 0 0 0 -4.8186 -3.7424 -0.8614 H 0 0 0 0 0 0 -4.8034 -3.7521 0.9013 H 0 0 0 0 0 0 -5.7172 -2.5210 0.0346 H 0 0 0 0 0 0 -3.5829 -1.5376 0.8959 H 0 0 0 0 0 0 -3.5979 -1.5281 -0.8528 H 0 0 0 0 0 0 0.3678 -3.8115 -0.0245 H 0 0 0 0 0 0 0.0548 3.7399 0.0190 H 0 0 0 0 0 0 1.7820 3.8890 0.0052 H 0 0 0 0 0 0 3.7820 -1.3177 -0.0399 H 0 0 0 0 0 0 4.4549 0.2863 -0.0369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC00715640 > -59.1812 > 0.000228333 > 1 > ZINC00715640-124 $$$$ ZINC00759303 3D Structure written by MMmdl. 23 25 0 0 1 0 999 V2000 1.7807 3.0221 -0.1054 C 0 0 0 0 0 0 3.1768 3.2046 -0.0627 C 0 0 0 0 0 0 4.0875 2.1061 -0.0202 C 0 0 0 0 0 0 3.5583 0.7968 -0.0215 C 0 0 0 0 0 0 2.1620 0.6127 -0.0642 C 0 0 0 0 0 0 1.2508 1.7129 -0.1067 C 0 0 0 0 0 0 -0.0656 1.2762 -0.1438 N 0 0 0 0 0 0 0.0780 -0.0414 -0.1233 C 0 0 0 0 0 0 1.3358 -0.5008 -0.0773 N 0 0 0 0 0 0 1.5861 -1.4773 -0.0575 H 0 0 0 0 0 0 -0.9336 -0.9365 -0.1451 O 0 0 0 0 0 0 5.4031 2.5415 0.0169 N 0 0 0 0 0 0 5.2712 3.8661 -0.0033 C 0 0 0 0 0 0 4.0061 4.3141 -0.0494 N 0 0 0 0 0 0 3.7864 5.3001 -0.0683 H 0 0 0 0 0 0 6.4173 4.8245 0.0221 C 0 0 0 0 0 0 6.0072 6.1821 -0.0075 O 0 0 0 0 0 0 1.1142 3.8703 -0.1371 H 0 0 0 0 0 0 4.2276 -0.0491 0.0103 H 0 0 0 0 0 0 -1.7285 -0.4256 -0.1769 H 0 0 0 0 0 0 7.0054 4.6420 0.9223 H 0 0 0 0 0 0 7.0619 4.6208 -0.8339 H 0 0 0 0 0 0 6.7836 6.7211 0.0110 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 23 1 0 0 0 M END > ZINC00759303 > -28.5599 > 0.000200427 > 1 > ZINC00759303-125 $$$$ ZINC00759303 3D Structure written by MMmdl. 24 26 0 0 1 0 999 V2000 1.8275 3.0129 -0.1014 C 0 0 0 0 0 0 3.2112 3.1666 -0.0627 C 0 0 0 0 0 0 4.0682 2.0577 -0.0274 C 0 0 0 0 0 0 3.5615 0.7616 -0.0298 C 0 0 0 0 0 0 2.1632 0.5948 -0.0688 C 0 0 0 0 0 0 1.2725 1.7126 -0.1052 C 0 0 0 0 0 0 -0.0486 1.3035 -0.1397 N 0 0 0 0 0 0 0.0639 -0.0182 -0.1240 C 0 0 0 0 0 0 1.3137 -0.5024 -0.0831 N 0 0 0 0 0 0 1.5280 -1.4897 -0.0675 H 0 0 0 0 0 0 -0.9610 -0.8967 -0.1454 O 0 0 0 0 0 0 5.3279 3.9118 -0.0083 C 0 0 0 0 0 0 4.0405 4.2820 -0.0492 N 0 0 0 0 0 0 3.7819 5.2645 -0.0660 H 0 0 0 0 0 0 6.5147 4.8378 0.0173 C 0 0 0 0 0 0 5.8880 6.1098 -0.0129 O 0 0 0 0 0 0 1.1641 3.8653 -0.1288 H 0 0 0 0 0 0 4.2097 -0.1026 -0.0028 H 0 0 0 0 0 0 -1.7567 -0.3849 -0.1733 H 0 0 0 0 0 0 7.0804 4.6723 0.9358 H 0 0 0 0 0 0 7.1327 4.6553 -0.8635 H 0 0 0 0 0 0 6.5572 6.7856 0.0001 H 0 0 0 0 0 0 5.3627 2.5715 0.0053 N 0 3 0 0 0 0 6.2165 2.0270 0.0353 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 23 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 22 1 0 0 0 23 24 1 0 0 0 M CHG 1 23 1 M END > ZINC00759303 > -6.70876 > 0.000194448 > 1 > ZINC00759303-126 $$$$ ZINC00792488 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 7.4007 5.4733 -0.6194 C 0 0 0 0 0 0 7.3151 3.9519 -0.6704 C 0 0 0 0 0 0 8.3374 3.3090 -0.9037 O 0 0 0 0 0 0 5.9853 3.3199 -0.4321 C 0 0 0 0 0 0 5.8800 1.9111 -0.4341 C 0 0 0 0 0 0 4.6408 1.2807 -0.2094 C 0 0 0 0 0 0 3.4796 2.0478 0.0241 C 0 0 0 0 0 0 3.5797 3.4575 0.0173 C 0 0 0 0 0 0 4.8193 4.0878 -0.2051 C 0 0 0 0 0 0 2.3065 1.4093 0.2194 N 0 0 0 0 0 0 1.1619 1.7086 0.9477 C 0 0 0 0 0 0 0.1903 0.7166 0.8723 N 0 0 0 0 0 0 0.3144 -0.1170 0.3263 H 0 0 0 0 0 0 -0.9809 0.8337 1.5167 C 0 0 0 0 0 0 -1.8411 -0.0390 1.4528 O 0 0 0 0 0 0 -1.1442 1.9613 2.2275 N 0 0 0 0 0 0 -2.0169 2.0721 2.7209 H 0 0 0 0 0 0 -0.2347 2.9547 2.3288 C 0 0 0 0 0 0 -0.4908 3.9469 3.0046 O 0 0 0 0 0 0 0.9712 2.7891 1.6406 N 0 0 0 0 0 0 7.0777 5.8391 0.3548 H 0 0 0 0 0 0 8.4285 5.7962 -0.7839 H 0 0 0 0 0 0 6.7736 5.9150 -1.3931 H 0 0 0 0 0 0 6.7592 1.3049 -0.6057 H 0 0 0 0 0 0 4.6050 0.2008 -0.2119 H 0 0 0 0 0 0 2.7073 4.0735 0.1881 H 0 0 0 0 0 0 4.8503 5.1671 -0.1950 H 0 0 0 0 0 0 2.3731 0.4810 -0.1556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC00792488 > -76.3444 > 6.50664e-05 > 1 > ZINC00792488-127 $$$$ ZINC00810906 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.6749 -2.5092 -1.5891 C 0 0 0 0 0 0 0.7090 -1.3210 -1.6548 C 0 0 0 0 0 0 -0.1506 -1.1200 -0.0559 S 0 0 0 0 0 0 -1.0130 -2.2829 0.1867 O 0 0 0 0 0 0 0.8179 -0.6674 0.9491 O 0 0 0 0 0 0 -1.1868 0.2278 -0.3219 N 0 0 0 0 0 0 -2.2983 0.3477 -1.0742 C 0 0 0 0 0 0 -2.9496 1.6133 -1.1059 C 0 0 0 0 0 0 -4.1179 1.8242 -1.8761 C 0 0 0 0 0 0 -4.6044 0.7289 -2.6034 C 0 0 0 0 0 0 -3.9853 -0.5013 -2.5774 C 0 0 0 0 0 0 -2.8250 -0.7389 -1.8245 C 0 0 0 0 0 0 -4.7399 -1.3397 -3.4034 N 0 0 0 0 0 0 -4.5445 -2.3127 -3.5754 H 0 0 0 0 0 0 -5.7762 -0.6580 -3.9163 C 0 0 0 0 0 0 -6.6258 -1.0995 -4.6771 O 0 0 0 0 0 0 -5.7107 0.5972 -3.4451 N 0 0 0 0 0 0 -6.3657 1.3308 -3.6614 H 0 0 0 0 0 0 2.2027 -2.6453 -2.5329 H 0 0 0 0 0 0 2.4185 -2.3621 -0.8046 H 0 0 0 0 0 0 1.1399 -3.4330 -1.3649 H 0 0 0 0 0 0 -0.0409 -1.4704 -2.4278 H 0 0 0 0 0 0 1.2399 -0.3938 -1.8622 H 0 0 0 0 0 0 -0.9869 0.9896 0.3072 H 0 0 0 0 0 0 -2.5540 2.4419 -0.5363 H 0 0 0 0 0 0 -4.6104 2.7851 -1.8994 H 0 0 0 0 0 0 -2.3749 -1.7199 -1.8199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 M END > ZINC00810906 > -42.8012 > 0.000111256 > 1 > ZINC00810906-128 $$$$ ZINC00982388 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.4799 -1.4289 0.3483 C 0 0 0 0 0 0 2.5409 -0.4426 -0.0080 C 0 0 0 0 0 0 1.1547 -0.7247 -0.0251 C 0 0 0 0 0 0 0.7237 -2.0381 0.2958 C 0 0 0 0 0 0 1.6672 -3.0253 0.6518 C 0 0 0 0 0 0 3.0410 -2.7225 0.6827 C 0 0 0 0 0 0 3.9362 -3.6901 1.0314 O 0 0 0 0 0 0 -0.6036 -2.3718 0.2784 O 0 0 0 0 0 0 0.1760 0.3295 -0.4102 C 0 0 0 0 0 0 0.0810 1.5281 0.0175 N 0 0 0 0 0 0 0.8746 2.0065 1.0570 C 0 0 0 0 0 0 0.6230 1.6425 2.3433 C 0 0 0 0 0 0 1.3713 2.1102 3.4035 N 0 0 0 0 0 0 1.1823 1.8405 4.3578 H 0 0 0 0 0 0 2.4190 2.9978 3.2048 C 0 0 0 0 0 0 3.0850 3.4149 4.1430 O 0 0 0 0 0 0 2.6725 3.3834 1.8976 N 0 0 0 0 0 0 3.4249 4.0327 1.7394 H 0 0 0 0 0 0 1.9675 2.9513 0.7762 C 0 0 0 0 0 0 2.3128 3.3474 -0.3359 O 0 0 0 0 0 0 4.5312 -1.1802 0.3544 H 0 0 0 0 0 0 2.8957 0.5385 -0.2868 H 0 0 0 0 0 0 1.3485 -4.0256 0.9053 H 0 0 0 0 0 0 4.8376 -3.4053 1.0210 H 0 0 0 0 0 0 -0.7736 -3.2781 0.4889 H 0 0 0 0 0 0 -0.5568 0.0006 -1.1519 H 0 0 0 0 0 0 -0.1903 0.9635 2.5577 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00982388 > -14.371 > 0.000117363 > 1 > ZINC00982388-129 $$$$ ZINC00982389 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.1514 -0.7684 -0.0290 C 0 0 0 0 0 0 -0.0120 0.0247 -0.0393 C 0 0 0 0 0 0 0.0669 1.4362 -0.0279 C 0 0 0 0 0 0 1.3542 2.0426 -0.0018 C 0 0 0 0 0 0 2.5164 1.2447 0.0078 C 0 0 0 0 0 0 2.4176 -0.1597 -0.0060 C 0 0 0 0 0 0 3.5369 -0.9387 0.0032 O 0 0 0 0 0 0 1.5136 3.4002 0.0157 O 0 0 0 0 0 0 -1.2068 2.2030 -0.0450 C 0 0 0 0 0 0 -1.3023 3.4748 -0.0496 N 0 0 0 0 0 0 -2.5541 4.0970 -0.0516 C 0 0 0 0 0 0 -2.7796 5.0780 -0.9641 C 0 0 0 0 0 0 -3.9693 5.7721 -1.0327 N 0 0 0 0 0 0 -4.1323 6.4995 -1.7143 H 0 0 0 0 0 0 -5.0062 5.5089 -0.1502 C 0 0 0 0 0 0 -6.0627 6.1234 -0.2091 O 0 0 0 0 0 0 -4.7845 4.5215 0.7965 N 0 0 0 0 0 0 -5.5267 4.3282 1.4486 H 0 0 0 0 0 0 -3.6154 3.7763 0.9288 C 0 0 0 0 0 0 -3.5493 2.9261 1.8157 O 0 0 0 0 0 0 1.0729 -1.8463 -0.0377 H 0 0 0 0 0 0 -0.9738 -0.4672 -0.0550 H 0 0 0 0 0 0 3.4825 1.7270 0.0272 H 0 0 0 0 0 0 4.3436 -0.4470 0.0329 H 0 0 0 0 0 0 0.6641 3.8319 0.0438 H 0 0 0 0 0 0 -2.1133 1.5900 -0.0607 H 0 0 0 0 0 0 -2.0049 5.3357 -1.6728 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00982389 > -20.8596 > 5.3259e-05 > 1 > ZINC00982389-130 $$$$ ZINC00991067 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -3.4061 3.2483 -2.5100 C 0 0 0 0 0 0 -3.0697 4.3294 -1.5825 N 0 0 2 0 0 0 -2.8513 3.9311 0.0676 S 0 0 0 0 0 0 -3.9265 2.9967 0.4281 O 0 0 0 0 0 0 -2.6740 5.2027 0.7812 O 0 0 0 0 0 0 -1.2903 3.0542 0.0589 C 0 0 0 0 0 0 -1.2554 1.6615 0.2483 C 0 0 0 0 0 0 -0.0175 0.9925 0.2142 C 0 0 0 0 0 0 1.1774 1.7107 0.0018 C 0 0 0 0 0 0 1.1480 3.1253 -0.1602 C 0 0 0 0 0 0 -0.1055 3.7823 -0.1495 C 0 0 0 0 0 0 2.4056 3.9246 -0.3784 C 0 0 0 0 0 0 3.4105 3.4249 -0.8740 O 0 0 0 0 0 0 2.4064 5.1776 0.0637 N 0 0 0 0 0 0 2.3418 0.9991 -0.0437 O 0 0 0 0 0 0 -4.3581 2.7936 -2.2311 H 0 0 0 0 0 0 -3.4884 3.6345 -3.5260 H 0 0 0 0 0 0 -2.6360 2.4763 -2.4931 H 0 0 0 0 0 0 -3.7382 5.0964 -1.6352 H 0 0 0 0 0 0 -2.1729 1.1145 0.4093 H 0 0 0 0 0 0 0.0179 -0.0795 0.3463 H 0 0 0 0 0 0 -0.1864 4.8475 -0.3069 H 0 0 0 0 0 0 1.6004 5.5550 0.5342 H 0 0 0 0 0 0 3.2518 5.7145 -0.0457 H 0 0 0 0 0 0 3.0693 1.5392 -0.3417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC00991067 > -30.7102 > 7.96321e-05 > 1 > 2_R_3_1_19 > 2_R_3_1_19 > ZINC00991067-131 $$$$ ZINC01020548 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -4.9484 -0.7729 0.9332 C 0 0 0 0 0 0 -5.9967 -1.7040 1.0621 C 0 0 0 0 0 0 -5.9061 -2.9564 0.4247 C 0 0 0 0 0 0 -4.7688 -3.2745 -0.3397 C 0 0 0 0 0 0 -3.7210 -2.3430 -0.4703 C 0 0 0 0 0 0 -3.8059 -1.0849 0.1628 C 0 0 0 0 0 0 -2.7855 -0.2158 0.0388 N 0 0 0 0 0 0 -2.7005 1.1590 -0.0959 C 0 0 0 0 0 0 -1.2991 1.6234 -0.2463 C 0 0 0 0 0 0 -1.0191 2.8464 -0.5781 N 0 0 0 0 0 0 -2.0670 3.7715 -0.7115 C 0 0 0 0 0 0 -1.9019 4.9435 -1.0360 O 0 0 0 0 0 0 -3.3184 3.3079 -0.4431 N 0 0 0 0 0 0 -4.0880 3.9587 -0.5130 H 0 0 0 0 0 0 -3.6909 2.0007 -0.1499 N 0 0 0 0 0 0 -0.3368 0.6665 0.0303 N 0 0 0 0 0 0 -6.9123 -3.8676 0.5415 O 0 0 0 0 0 0 -5.0300 0.1846 1.4276 H 0 0 0 0 0 0 -6.8626 -1.4434 1.6520 H 0 0 0 0 0 0 -4.7025 -4.2350 -0.8297 H 0 0 0 0 0 0 -2.8614 -2.6080 -1.0680 H 0 0 0 0 0 0 -1.9291 -0.6420 -0.2827 H 0 0 0 0 0 0 -0.4622 0.0986 0.8551 H 0 0 0 0 0 0 0.6235 0.9684 -0.0463 H 0 0 0 0 0 0 -7.6507 -3.5571 1.0422 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC01020548 > -25.9473 > 5.70189e-05 > 1 > ZINC01020548-132 $$$$ ZINC01020548 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -4.9145 -0.7451 0.9568 C 0 0 0 0 0 0 -6.0000 -1.6358 1.0596 C 0 0 0 0 0 0 -5.9537 -2.8783 0.3983 C 0 0 0 0 0 0 -4.8231 -3.2275 -0.3625 C 0 0 0 0 0 0 -3.7387 -2.3356 -0.4666 C 0 0 0 0 0 0 -3.7815 -1.0873 0.1874 C 0 0 0 0 0 0 -2.7274 -0.2584 0.0878 N 0 0 0 0 0 0 -2.5743 1.0635 -0.0976 C 0 0 0 0 0 0 -1.2713 1.6056 -0.2035 C 0 0 0 0 0 0 -1.0757 2.9112 -0.4491 N 0 0 0 0 0 0 -2.1995 3.6210 -0.5646 C 0 0 0 0 0 0 -2.0301 4.9321 -0.8123 O 0 0 0 0 0 0 -3.4588 3.1810 -0.4537 N 0 0 0 0 0 0 -1.1011 5.0738 -0.8639 H 0 0 0 0 0 0 -3.6542 1.8733 -0.2186 N 0 0 0 0 0 0 -0.1785 0.8428 -0.0450 N 0 0 0 0 0 0 -6.9969 -3.7502 0.4896 O 0 0 0 0 0 0 -4.9607 0.2032 1.4721 H 0 0 0 0 0 0 -6.8589 -1.3521 1.6487 H 0 0 0 0 0 0 -4.7888 -4.1806 -0.8694 H 0 0 0 0 0 0 -2.8827 -2.6210 -1.0597 H 0 0 0 0 0 0 -1.8702 -0.7136 -0.1876 H 0 0 0 0 0 0 -0.2915 0.0806 0.6063 H 0 0 0 0 0 0 0.6827 1.3542 0.0651 H 0 0 0 0 0 0 -7.7254 -3.4191 0.9915 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 2 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC01020548 > -58.1145 > 8.28129e-05 > 1 > ZINC01020548-133 $$$$ ZINC01020548 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -4.9145 -0.7451 0.9568 C 0 0 0 0 0 0 -6.0000 -1.6358 1.0596 C 0 0 0 0 0 0 -5.9537 -2.8783 0.3983 C 0 0 0 0 0 0 -4.8231 -3.2275 -0.3625 C 0 0 0 0 0 0 -3.7387 -2.3356 -0.4666 C 0 0 0 0 0 0 -3.7815 -1.0873 0.1874 C 0 0 0 0 0 0 -2.7274 -0.2584 0.0878 N 0 0 0 0 0 0 -2.5743 1.0635 -0.0976 C 0 0 0 0 0 0 -1.2713 1.6056 -0.2035 C 0 0 0 0 0 0 -1.0757 2.9112 -0.4491 N 0 0 0 0 0 0 -2.1995 3.6210 -0.5646 C 0 0 0 0 0 0 -2.0301 4.9321 -0.8123 O 0 0 0 0 0 0 -3.4588 3.1810 -0.4537 N 0 0 0 0 0 0 -1.1011 5.0738 -0.8639 H 0 0 0 0 0 0 -3.6542 1.8733 -0.2186 N 0 0 0 0 0 0 -0.1785 0.8428 -0.0450 N 0 0 0 0 0 0 -6.9969 -3.7502 0.4896 O 0 0 0 0 0 0 -4.9607 0.2032 1.4721 H 0 0 0 0 0 0 -6.8589 -1.3521 1.6487 H 0 0 0 0 0 0 -4.7888 -4.1806 -0.8694 H 0 0 0 0 0 0 -2.8827 -2.6210 -1.0597 H 0 0 0 0 0 0 -1.8702 -0.7136 -0.1876 H 0 0 0 0 0 0 -0.2915 0.0806 0.6063 H 0 0 0 0 0 0 0.6827 1.3542 0.0651 H 0 0 0 0 0 0 -7.7254 -3.4191 0.9915 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 2 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC01020548 > -58.1145 > 8.28129e-05 > 1 > ZINC01020548-134 $$$$ ZINC01022502 3D Structure written by MMmdl. 22 23 0 0 1 0 999 V2000 -3.3469 2.4014 1.2758 C 0 0 0 0 0 0 -2.4960 1.5391 2.0256 C 0 0 0 0 0 0 -1.4497 2.3258 2.4186 C 0 0 0 0 0 0 -1.5897 3.6062 1.9852 O 0 0 0 0 0 0 -2.7431 3.6327 1.2512 C 0 0 0 0 0 0 -3.0959 4.9247 0.6675 C 0 0 0 0 0 0 -2.3414 5.8188 0.1591 N 0 0 0 0 0 0 -1.0337 5.5885 -0.1108 C 0 0 0 0 0 0 -0.2258 6.6466 -0.0135 N 0 0 0 0 0 0 -0.4884 7.5819 0.2575 H 0 0 0 0 0 0 1.0385 6.2935 -0.3340 N 0 0 0 0 0 0 0.8870 5.0128 -0.6308 C 0 0 0 0 0 0 -0.3702 4.5078 -0.5246 N 0 0 0 0 0 0 1.9463 4.2101 -1.0272 N 0 0 0 0 0 0 -0.3322 1.8895 3.2022 N 0 3 0 0 0 0 -0.2805 0.7077 3.5308 O 0 0 0 0 0 0 0.5109 2.7232 3.5133 O 0 5 0 0 0 0 -4.2800 2.1491 0.7931 H 0 0 0 0 0 0 -2.6215 0.4896 2.2501 H 0 0 0 0 0 0 -4.1677 5.1352 0.6976 H 0 0 0 0 0 0 2.8741 4.5661 -0.8655 H 0 0 0 0 0 0 1.8019 3.2147 -1.0090 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC01022502 > -28.0282 > 4.99063e-05 > 1 > ZINC01022502-135 $$$$ ZINC01022503 3D Structure written by MMmdl. 22 23 0 0 1 0 999 V2000 -3.5081 2.2195 0.0045 C 0 0 0 0 0 0 -2.4518 1.2636 0.0160 C 0 0 0 0 0 0 -1.3024 2.0029 0.0348 C 0 0 0 0 0 0 -1.5599 3.3389 0.0358 O 0 0 0 0 0 0 -2.9222 3.4595 0.0170 C 0 0 0 0 0 0 -3.4326 4.8205 0.0145 C 0 0 0 0 0 0 -2.7066 5.8634 0.0262 N 0 0 0 0 0 0 -3.2993 7.0801 0.0230 C 0 0 0 0 0 0 -2.4669 8.1234 0.0108 N 0 0 0 0 0 0 -1.4585 8.0868 0.0018 H 0 0 0 0 0 0 -3.1709 9.2772 0.0082 N 0 0 0 0 0 0 -4.4150 8.8267 0.0155 C 0 0 0 0 0 0 -4.5736 7.4766 0.0325 N 0 0 0 0 0 0 -5.5135 9.6733 0.0160 N 0 0 0 0 0 0 0.0272 1.4677 0.0518 N 0 3 0 0 0 0 0.1614 0.2477 0.0495 O 0 0 0 0 0 0 0.9627 2.2596 0.0681 O 0 5 0 0 0 0 -4.5715 2.0268 -0.0112 H 0 0 0 0 0 0 -2.5138 0.1846 0.0114 H 0 0 0 0 0 0 -4.5243 4.8963 0.0009 H 0 0 0 0 0 0 -5.3472 10.6453 0.2191 H 0 0 0 0 0 0 -6.4083 9.2742 0.2458 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC01022503 > -34.1562 > 0.000128107 > 1 > ZINC01022503-136 $$$$ ZINC01063721 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.6426 0.2587 0.4536 C 0 0 0 0 0 0 3.7673 1.0820 0.6525 C 0 0 0 0 0 0 3.8226 2.3764 0.0895 C 0 0 0 0 0 0 2.7426 2.8276 -0.7037 C 0 0 0 0 0 0 1.6175 2.0018 -0.9058 C 0 0 0 0 0 0 1.5650 0.7204 -0.3256 C 0 0 0 0 0 0 0.4692 -0.0665 -0.5270 O 0 0 0 0 0 0 2.7844 4.0690 -1.2750 O 0 0 0 0 0 0 5.0018 3.2440 0.2690 C 0 0 0 0 0 0 5.6319 3.6442 1.4025 C 0 0 0 0 0 0 5.1634 3.3516 2.7746 C 0 0 0 0 0 0 4.1591 2.7067 3.0698 O 0 0 0 0 0 0 5.9056 3.8416 3.7805 N 0 0 0 0 0 0 7.0148 4.5824 3.6716 C 0 0 0 0 0 0 7.6197 4.9840 4.6577 O 0 0 0 0 0 0 7.4294 4.8614 2.4304 N 0 0 0 0 0 0 6.8481 4.4701 1.2859 C 0 0 0 0 0 0 7.3641 4.8080 0.2204 O 0 0 0 0 0 0 2.6205 -0.7224 0.9044 H 0 0 0 0 0 0 4.5883 0.7159 1.2504 H 0 0 0 0 0 0 0.7857 2.3404 -1.5050 H 0 0 0 0 0 0 0.5046 -0.8939 -0.0720 H 0 0 0 0 0 0 2.0098 4.2797 -1.7731 H 0 0 0 0 0 0 5.4297 3.5529 -0.6748 H 0 0 0 0 0 0 5.5857 3.6387 4.7141 H 0 0 0 0 0 0 8.2622 5.4221 2.3443 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 M END > ZINC01063721 > -49.4386 > 0.000103804 > 1 > ZINC01063721-137 $$$$ ZINC01063723 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.9351 4.7625 -0.1568 C 0 0 0 0 0 0 5.0507 3.2523 0.0809 C 0 0 0 0 0 0 6.1986 2.5112 0.2570 C 0 0 0 0 0 0 6.1610 1.0440 0.5254 C 0 0 0 0 0 0 5.1545 0.3403 0.5785 O 0 0 0 0 0 0 7.3295 0.4233 0.7455 N 0 0 0 0 0 0 8.5446 0.9735 0.7351 C 0 0 0 0 0 0 9.5537 0.3177 0.9593 O 0 0 0 0 0 0 8.6000 2.2777 0.4585 N 0 0 0 0 0 0 7.5671 3.0924 0.1956 C 0 0 0 0 0 0 7.8536 4.2522 -0.0885 O 0 0 0 0 0 0 3.6941 2.6653 0.0936 C 0 0 0 0 0 0 2.9907 2.5703 1.3140 C 0 0 0 0 0 0 1.6930 2.0254 1.3505 C 0 0 0 0 0 0 1.0825 1.5796 0.1644 C 0 0 0 0 0 0 1.7685 1.6900 -1.0618 C 0 0 0 0 0 0 3.0647 2.2407 -1.1016 C 0 0 0 0 0 0 3.6954 2.3633 -2.3079 O 0 0 0 0 0 0 -0.1744 1.0518 0.2142 O 0 0 0 0 0 0 4.4995 4.9553 -1.1377 H 0 0 0 0 0 0 4.2573 5.1906 0.5830 H 0 0 0 0 0 0 5.8429 5.3506 -0.0900 H 0 0 0 0 0 0 7.2807 -0.5647 0.9394 H 0 0 0 0 0 0 9.5179 2.6931 0.4286 H 0 0 0 0 0 0 3.4500 2.9055 2.2318 H 0 0 0 0 0 0 1.1657 1.9455 2.2901 H 0 0 0 0 0 0 1.3081 1.3621 -1.9817 H 0 0 0 0 0 0 4.4842 2.8802 -2.2610 H 0 0 0 0 0 0 -0.4869 0.7392 -0.6209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01063723 > -25.4267 > 8.65426e-05 > 1 > ZINC01063723-138 $$$$ ZINC01063733 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.0781 6.2329 -0.1984 C 0 0 0 0 0 0 -0.0922 5.2494 -0.0908 C 0 0 0 0 0 0 -0.0376 3.8793 0.0356 C 0 0 0 0 0 0 1.2354 3.1095 0.0885 C 0 0 0 0 0 0 2.3728 3.5686 0.0274 O 0 0 0 0 0 0 1.1500 1.7765 0.2153 N 0 0 0 0 0 0 0.0368 1.0466 0.3001 C 0 0 0 0 0 0 0.0704 -0.1720 0.4144 O 0 0 0 0 0 0 -1.1145 1.7180 0.2534 N 0 0 0 0 0 0 -1.2706 3.0447 0.1310 C 0 0 0 0 0 0 -2.4312 3.4506 0.1093 O 0 0 0 0 0 0 -1.3526 6.0132 -0.1457 C 0 0 0 0 0 0 -1.9588 6.2971 -1.3878 C 0 0 0 0 0 0 -3.1423 7.0581 -1.4446 C 0 0 0 0 0 0 -3.7210 7.5506 -0.2589 C 0 0 0 0 0 0 -3.1096 7.2871 0.9822 C 0 0 0 0 0 0 -1.9261 6.5260 1.0370 C 0 0 0 0 0 0 -4.8468 8.2733 -0.3119 N 0 0 0 0 0 0 0.9996 6.7897 -1.1328 H 0 0 0 0 0 0 1.0181 6.9582 0.6138 H 0 0 0 0 0 0 2.0822 5.8279 -0.1691 H 0 0 0 0 0 0 2.0231 1.2743 0.2496 H 0 0 0 0 0 0 -1.9601 1.1734 0.3166 H 0 0 0 0 0 0 -1.5192 5.9281 -2.3022 H 0 0 0 0 0 0 -3.5954 7.2601 -2.4039 H 0 0 0 0 0 0 -3.5374 7.6660 1.8985 H 0 0 0 0 0 0 -1.4613 6.3333 1.9923 H 0 0 0 0 0 0 -5.3632 8.4641 0.5342 H 0 0 0 0 0 0 -5.3861 8.3038 -1.1646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01063733 > -33.3341 > 0.000171651 > 1 > ZINC01063733-139 $$$$ ZINC01093363 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.4441 3.4329 0.6837 C 0 0 0 0 0 0 3.4111 2.0145 0.6267 O 0 0 0 0 0 0 2.2984 1.4106 0.0816 C 0 0 0 0 0 0 1.1949 2.1149 -0.4601 C 0 0 0 0 0 0 0.1012 1.4117 -0.9996 C 0 0 0 0 0 0 0.0956 0.0047 -1.0042 C 0 0 0 0 0 0 1.1855 -0.7125 -0.4642 C 0 0 0 0 0 0 2.2784 0.0008 0.0705 C 0 0 0 0 0 0 1.2200 -2.0611 -0.4575 N 0 0 0 0 0 0 0.0564 -2.7746 -0.1571 N 0 0 0 0 0 0 -0.8393 -3.2719 -1.0805 C 0 0 0 0 0 0 -1.7230 -3.9685 -0.3776 C 0 0 0 0 0 0 -1.3825 -3.9296 0.9566 N 0 0 0 0 0 0 -1.8499 -4.4036 1.7093 H 0 0 0 0 0 0 -0.2555 -3.2146 1.0828 C 0 0 0 0 0 0 0.3838 -3.0263 2.1135 O 0 0 0 0 0 0 -2.7926 -4.6781 -0.7602 O 0 0 0 0 0 0 -0.7522 -3.0637 -2.4346 N 0 0 0 0 0 0 4.3745 3.7522 1.1530 H 0 0 0 0 0 0 3.4104 3.8726 -0.3139 H 0 0 0 0 0 0 2.6213 3.8272 1.2817 H 0 0 0 0 0 0 1.1629 3.1935 -0.4747 H 0 0 0 0 0 0 -0.7380 1.9518 -1.4121 H 0 0 0 0 0 0 -0.7519 -0.5166 -1.4236 H 0 0 0 0 0 0 3.1217 -0.5293 0.4875 H 0 0 0 0 0 0 2.0024 -2.4112 0.0801 H 0 0 0 0 0 0 -3.2064 -5.0334 0.0088 H 0 0 0 0 0 0 0.1240 -2.7037 -2.7850 H 0 0 0 0 0 0 -1.2652 -3.6703 -3.0562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01093363 > 12.3976 > 0.000117012 > 1 > ZINC01093363-140 $$$$ ZINC01181609 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.2358 1.8892 -6.2189 C 0 0 0 0 0 0 -4.4639 0.5670 -5.4944 C 0 0 0 0 0 0 -5.0507 -0.3363 -6.0881 O 0 0 0 0 0 0 -3.9589 0.4439 -4.0967 C 0 0 0 0 0 0 -4.1671 -0.7644 -3.3932 C 0 0 0 0 0 0 -3.7040 -0.9154 -2.0721 C 0 0 0 0 0 0 -3.0242 0.1416 -1.4353 C 0 0 0 0 0 0 -2.8095 1.3493 -2.1289 C 0 0 0 0 0 0 -3.2736 1.5010 -3.4504 C 0 0 0 0 0 0 -2.5199 -0.0274 -0.0132 C 0 0 0 0 0 0 -1.1699 -0.7266 0.0662 C 0 0 0 0 0 0 0.0127 -0.0648 -0.0490 C 0 0 0 0 0 0 1.2468 -0.6796 0.0207 N 0 0 0 0 0 0 2.1400 -0.2158 -0.0467 H 0 0 0 0 0 0 1.3318 -2.0518 0.2230 C 0 0 0 0 0 0 2.4168 -2.6143 0.2898 O 0 0 0 0 0 0 0.1372 -2.7447 0.3496 N 0 0 0 0 0 0 0.1886 -3.7404 0.4961 H 0 0 0 0 0 0 -1.1375 -2.1801 0.2891 C 0 0 0 0 0 0 -2.1168 -2.9118 0.4247 O 0 0 0 0 0 0 0.1181 1.2590 -0.2508 O 0 0 0 0 0 0 -3.1695 2.0941 -6.3072 H 0 0 0 0 0 0 -4.6616 1.8445 -7.2211 H 0 0 0 0 0 0 -4.7143 2.7051 -5.6783 H 0 0 0 0 0 0 -4.6866 -1.5860 -3.8676 H 0 0 0 0 0 0 -3.8702 -1.8482 -1.5504 H 0 0 0 0 0 0 -2.2841 2.1631 -1.6495 H 0 0 0 0 0 0 -3.0917 2.4397 -3.9517 H 0 0 0 0 0 0 -3.2621 -0.5704 0.5738 H 0 0 0 0 0 0 -2.4385 0.9526 0.4575 H 0 0 0 0 0 0 1.0133 1.4725 -0.4521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 M END > ZINC01181609 > -14.9712 > 0.000102404 > 1 > ZINC01181609-141 $$$$ ZINC01233381 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -0.9357 3.1392 1.1376 C 0 0 0 0 0 0 0.4061 3.5646 1.1239 C 0 0 0 0 0 0 1.3676 2.9148 0.3167 C 0 0 0 0 0 0 0.9523 1.8147 -0.4880 C 0 0 0 0 0 0 -0.3934 1.3946 -0.4688 C 0 0 0 0 0 0 -1.3375 2.0537 0.3414 C 0 0 0 0 0 0 -2.6403 1.6514 0.3637 O 0 0 0 0 0 0 1.8129 1.1273 -1.2989 O 0 0 0 0 0 0 2.7520 3.4330 0.3688 C 0 0 0 0 0 0 3.7155 2.9290 -0.3172 N 0 0 0 0 0 0 4.9407 3.4878 -0.1874 N 0 0 0 0 0 0 6.0266 3.0503 -0.8515 C 0 0 0 0 0 0 5.9859 2.1011 -1.6332 O 0 0 0 0 0 0 7.3610 3.7612 -0.6247 C 0 0 0 0 0 0 7.2831 4.8759 0.3278 C 0 0 0 0 0 0 7.2085 5.7519 1.0800 N 0 0 0 0 0 0 -1.6592 3.6462 1.7601 H 0 0 0 0 0 0 0.6883 4.4018 1.7456 H 0 0 0 0 0 0 -0.6883 0.5587 -1.0859 H 0 0 0 0 0 0 -2.8220 0.9154 -0.2011 H 0 0 0 0 0 0 2.6997 1.4738 -1.2533 H 0 0 0 0 0 0 2.9435 4.2831 1.0262 H 0 0 0 0 0 0 5.0033 4.2714 0.4500 H 0 0 0 0 0 0 8.0925 3.0443 -0.2531 H 0 0 0 0 0 0 7.7291 4.1480 -1.5744 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 3 0 0 0 M END > ZINC01233381 > 9.40679 > 0.000169489 > 1 > ZINC01233381-142 $$$$ ZINC01273200 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.5491 4.6553 1.6103 C 0 0 0 0 0 0 0.5733 5.4105 1.9952 C 0 0 0 0 0 0 1.7530 4.7577 2.3979 C 0 0 0 0 0 0 1.8201 3.3508 2.4148 C 0 0 0 0 0 0 0.6967 2.5819 2.0109 C 0 0 0 0 0 0 -0.4869 3.2489 1.6254 C 0 0 0 0 0 0 0.7170 1.1019 2.0314 C 0 0 0 0 0 0 0.9282 0.2610 1.0891 N 0 0 0 0 0 0 1.2120 0.5714 -0.3240 C 0 0 0 0 0 0 2.4746 1.4885 -0.4555 C 0 0 0 0 0 0 2.9079 1.6788 -1.7930 O 0 0 0 0 0 0 1.5062 -0.8225 -0.9583 C 0 0 0 0 0 0 1.8183 -0.7579 -2.3350 O 0 0 0 0 0 0 -0.0437 1.2063 -0.9954 C 0 0 0 0 0 0 -1.2231 0.6411 -0.4480 O 0 0 0 0 0 0 2.9968 2.7721 2.8068 O 0 0 0 0 0 0 -1.4590 5.1528 1.3049 H 0 0 0 0 0 0 0.5296 6.4902 1.9860 H 0 0 0 0 0 0 2.6121 5.3408 2.6976 H 0 0 0 0 0 0 -1.3574 2.6790 1.3296 H 0 0 0 0 0 0 0.5271 0.6904 3.0263 H 0 0 0 0 0 0 2.2830 2.4853 -0.0659 H 0 0 0 0 0 0 3.3045 1.0753 0.1198 H 0 0 0 0 0 0 3.6199 2.3052 -1.7937 H 0 0 0 0 0 0 2.3480 -1.2934 -0.4488 H 0 0 0 0 0 0 0.6546 -1.4936 -0.8357 H 0 0 0 0 0 0 2.3207 0.0495 -2.4513 H 0 0 0 0 0 0 -0.0645 2.2848 -0.8464 H 0 0 0 0 0 0 -0.0337 1.0612 -2.0766 H 0 0 0 0 0 0 -0.9168 0.0811 0.2571 H 0 0 0 0 0 0 2.9731 1.8305 2.8920 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 M END > ZINC01273200 > 48.8458 > 0.00013955 > 1 > ZINC01273200-143 $$$$ ZINC01274854 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.2992 1.4868 2.6306 C 0 0 0 0 0 0 1.8995 1.7997 1.2750 C 0 0 0 0 0 0 1.2131 1.4812 0.0869 C 0 0 0 0 0 0 1.8219 1.7967 -1.1647 C 0 0 0 0 0 0 3.1018 2.4221 -1.1382 C 0 0 0 0 0 0 3.6832 2.6883 0.1200 C 0 0 0 0 0 0 3.1040 2.3883 1.2948 N 0 0 0 0 0 0 3.8430 2.8028 -2.4231 C 0 0 0 0 0 0 5.1002 3.4146 -2.2261 O 0 0 0 0 0 0 1.1562 1.4899 -2.4661 C 0 0 0 0 0 0 0.0189 0.9359 -2.6024 N 0 0 0 0 0 0 -0.5196 0.6907 -3.8652 C 0 0 0 0 0 0 0.0867 1.0041 -5.0544 N 0 0 0 0 0 0 -0.8408 0.5627 -5.8956 C 0 0 0 0 0 0 -1.9000 0.0361 -5.2823 N 0 0 0 0 0 0 -2.7262 -0.3618 -5.7065 H 0 0 0 0 0 0 -1.7120 0.1089 -3.9458 N 0 0 0 0 0 0 -0.0155 0.8790 0.1910 O 0 0 0 0 0 0 1.1220 0.4155 2.7213 H 0 0 0 0 0 0 1.9573 1.7969 3.4425 H 0 0 0 0 0 0 0.3460 2.0027 2.7440 H 0 0 0 0 0 0 4.6505 3.1599 0.2063 H 0 0 0 0 0 0 4.0013 1.9078 -3.0270 H 0 0 0 0 0 0 3.2272 3.4911 -3.0043 H 0 0 0 0 0 0 5.4855 3.6150 -3.0674 H 0 0 0 0 0 0 1.7175 1.7771 -3.3567 H 0 0 0 0 0 0 -0.7452 0.6248 -6.9705 H 0 0 0 0 0 0 -0.4147 0.6960 -0.6547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 28 1 0 0 0 M END > ZINC01274854 > -34.8316 > 0.000106905 > 1 > ZINC01274854-144 $$$$ ZINC01281176 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -7.1058 0.1816 0.4679 C 0 0 0 0 0 0 -6.1455 -0.9177 0.0981 C 0 0 0 0 0 0 -4.7150 -0.6292 -0.1875 C 0 0 0 0 0 0 -3.8182 -1.5172 -0.5137 N 0 0 0 0 0 0 -4.2387 -2.8553 -0.6024 C 0 0 0 0 0 0 -3.4904 -3.7827 -0.9002 O 0 0 0 0 0 0 -5.5517 -3.1093 -0.3387 N 0 0 0 0 0 0 -5.8874 -4.0585 -0.3931 H 0 0 0 0 0 0 -6.5015 -2.1615 0.0078 N 0 0 0 0 0 0 -4.4239 0.7179 -0.0682 N 0 0 0 0 0 0 -3.4195 1.5748 -0.1786 C 0 0 0 0 0 0 -2.0862 1.2912 -0.5208 C 0 0 0 0 0 0 -1.1554 2.3550 -0.5860 C 0 0 0 0 0 0 -1.5916 3.6758 -0.3049 C 0 0 0 0 0 0 -2.9346 3.9393 0.0368 C 0 0 0 0 0 0 -3.8478 2.8767 0.0981 C 0 0 0 0 0 0 0.2520 2.0936 -0.9421 N 0 3 0 0 0 0 0.5957 0.9388 -1.1792 O 0 0 0 0 0 0 1.0288 3.0450 -0.9877 O 0 5 0 0 0 0 -7.1702 0.9261 -0.3268 H 0 0 0 0 0 0 -8.1069 -0.2104 0.6415 H 0 0 0 0 0 0 -6.7829 0.6916 1.3764 H 0 0 0 0 0 0 -5.1089 1.4641 0.1904 H 0 0 0 0 0 0 -1.7849 0.2756 -0.7292 H 0 0 0 0 0 0 -0.8943 4.4979 -0.3503 H 0 0 0 0 0 0 -3.2669 4.9440 0.2507 H 0 0 0 0 0 0 -5.1680 3.0660 0.4244 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 3 17 1 19 -1 27 -1 M END > ZINC01281176 > -55.5722 > 7.7205e-05 > 1 > ZINC01281176-145 $$$$ ZINC01350777 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.3469 1.7679 0.0809 C 0 0 0 0 0 0 -0.1672 1.1294 -0.3471 C 0 0 0 0 0 0 1.0385 1.8532 -0.4216 C 0 0 0 0 0 0 1.0696 3.2198 -0.0696 C 0 0 0 0 0 0 -0.1154 3.8563 0.3578 C 0 0 0 0 0 0 -1.3207 3.1312 0.4328 C 0 0 0 0 0 0 2.3725 3.9992 -0.1504 C 0 0 0 0 0 0 2.8544 4.1004 -1.5179 N 0 0 0 0 0 0 3.8488 3.3838 -2.1625 C 0 0 0 0 0 0 3.8582 3.9076 -3.4335 C 0 0 0 0 0 0 2.8838 4.9115 -3.4940 N 0 0 0 0 0 0 2.2908 5.0114 -2.3465 N 0 0 0 0 0 0 4.7260 3.5273 -4.5942 C 0 0 0 0 0 0 5.6140 2.6732 -4.5379 O 0 0 0 0 0 0 4.4470 4.2032 -5.7167 N 0 0 0 0 0 0 5.1496 3.9722 -6.9017 N 0 0 0 0 0 0 4.5844 2.3842 -1.5234 N 0 0 0 0 0 0 -2.2721 1.2127 0.1366 H 0 0 0 0 0 0 -0.1871 0.0845 -0.6215 H 0 0 0 0 0 0 1.9384 1.3579 -0.7588 H 0 0 0 0 0 0 -0.1086 4.9026 0.6275 H 0 0 0 0 0 0 -2.2267 3.6214 0.7587 H 0 0 0 0 0 0 2.2466 5.0051 0.2516 H 0 0 0 0 0 0 3.1287 3.5103 0.4630 H 0 0 0 0 0 0 3.6954 4.8811 -5.6928 H 0 0 0 0 0 0 5.9393 4.6135 -6.9490 H 0 0 0 0 0 0 5.5341 3.0277 -6.8546 H 0 0 0 0 0 0 4.4772 2.0779 -0.5678 H 0 0 0 0 0 0 5.3040 1.8858 -2.0365 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01350777 > 53.1348 > 5.6502e-05 > 1 > ZINC01350777-146 $$$$ ZINC01386419 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.2329 -1.1045 -0.5972 C 0 0 0 0 0 0 -0.1407 -0.4486 -0.6277 C 0 0 0 0 0 0 -1.1201 -1.1238 -0.9304 O 0 0 0 0 0 0 -0.1741 0.8538 -0.2961 N 0 0 0 0 0 0 -1.2846 1.7404 -0.2335 C 0 0 0 0 0 0 -1.1117 2.9446 0.4800 C 0 0 0 0 0 0 -2.1583 3.8822 0.5750 C 0 0 0 0 0 0 -3.4029 3.6335 -0.0532 C 0 0 0 0 0 0 -3.5685 2.4361 -0.7748 C 0 0 0 0 0 0 -2.5240 1.4974 -0.8709 C 0 0 0 0 0 0 -4.4793 4.4915 -0.0127 O 0 0 0 0 0 0 -4.3430 5.7090 0.7195 C 0 0 0 0 0 0 -5.6470 6.5084 0.6468 C 0 0 0 0 0 0 -5.7456 7.5877 1.2297 O 0 0 0 0 0 0 -6.6502 5.9834 -0.0689 N 0 0 0 0 0 0 -7.8680 6.6507 -0.1987 N 0 0 0 0 0 0 1.6483 -1.0781 0.4100 H 0 0 0 0 0 0 1.1609 -2.1478 -0.9066 H 0 0 0 0 0 0 1.9168 -0.5966 -1.2770 H 0 0 0 0 0 0 0.7091 1.2444 -0.0117 H 0 0 0 0 0 0 -0.1738 3.1608 0.9700 H 0 0 0 0 0 0 -1.9775 4.7852 1.1373 H 0 0 0 0 0 0 -4.5089 2.2318 -1.2650 H 0 0 0 0 0 0 -2.6984 0.6007 -1.4463 H 0 0 0 0 0 0 -4.1206 5.5059 1.7680 H 0 0 0 0 0 0 -3.5400 6.3204 0.3052 H 0 0 0 0 0 0 -6.5097 5.0965 -0.5359 H 0 0 0 0 0 0 -8.5012 6.3302 0.5317 H 0 0 0 0 0 0 -7.6950 7.6423 -0.0279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC01386419 > 0.611278 > 0.000143341 > 1 > ZINC01386419-147 $$$$ ZINC01414903 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.9352 4.0495 -0.1479 C 0 0 0 0 0 0 -3.6197 3.3004 -0.0965 C 0 0 0 0 0 0 -3.6049 1.8914 -0.0864 C 0 0 0 0 0 0 -2.3805 1.1971 -0.0378 C 0 0 0 0 0 0 -1.1579 1.8995 -0.0042 C 0 0 0 0 0 0 -1.1795 3.3130 -0.0024 C 0 0 0 0 0 0 -2.4027 4.0089 -0.0512 C 0 0 0 0 0 0 -0.0127 1.1884 0.0597 N 0 0 0 0 0 0 1.2919 1.6518 -0.0265 C 0 0 0 0 0 0 2.2947 1.3637 0.7927 C 0 0 0 0 0 0 3.4596 1.9307 0.3716 O 0 0 0 0 0 0 3.1971 2.5997 -0.7906 C 0 0 0 0 0 0 4.0152 3.2040 -1.4830 O 0 0 0 0 0 0 1.8377 2.4287 -1.0267 N 0 0 0 0 0 0 1.1317 2.8346 -2.1491 N 0 0 0 0 0 0 2.3034 0.6048 1.9432 N 0 0 0 0 0 0 -5.2922 4.2533 0.8618 H 0 0 0 0 0 0 -4.8213 4.9998 -0.6705 H 0 0 0 0 0 0 -5.6954 3.4686 -0.6710 H 0 0 0 0 0 0 -4.5314 1.3366 -0.1167 H 0 0 0 0 0 0 -2.3915 0.1172 -0.0349 H 0 0 0 0 0 0 -0.2612 3.8797 0.0389 H 0 0 0 0 0 0 -2.3984 5.0892 -0.0525 H 0 0 0 0 0 0 -0.1058 0.2573 0.4353 H 0 0 0 0 0 0 1.8079 3.0885 -2.8676 H 0 0 0 0 0 0 0.5761 2.0493 -2.4795 H 0 0 0 0 0 0 1.4360 0.4749 2.4422 H 0 0 0 0 0 0 3.1242 0.6316 2.5314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC01414903 > 9.03853 > 7.80771e-05 > 1 > ZINC01414903-148 $$$$ ZINC01414904 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.8223 5.4117 -0.2438 C 0 0 0 0 0 0 -4.7943 3.9926 -0.1953 O 0 0 0 0 0 0 -3.5679 3.3694 -0.1331 C 0 0 0 0 0 0 -3.5686 1.9616 -0.1090 C 0 0 0 0 0 0 -2.3617 1.2394 -0.0469 C 0 0 0 0 0 0 -1.1259 1.9152 -0.0139 C 0 0 0 0 0 0 -1.1195 3.3279 -0.0265 C 0 0 0 0 0 0 -2.3269 4.0500 -0.0894 C 0 0 0 0 0 0 0.0041 1.1822 0.0627 N 0 0 0 0 0 0 1.3181 1.6179 -0.0252 C 0 0 0 0 0 0 2.3136 1.3168 0.7983 C 0 0 0 0 0 0 3.4900 1.8587 0.3759 O 0 0 0 0 0 0 3.2426 2.5245 -0.7914 C 0 0 0 0 0 0 4.0724 3.1103 -1.4854 O 0 0 0 0 0 0 1.8810 2.3765 -1.0301 N 0 0 0 0 0 0 1.1872 2.7872 -2.1584 N 0 0 0 0 0 0 2.3057 0.5666 1.9546 N 0 0 0 0 0 0 -5.8570 5.7493 -0.3025 H 0 0 0 0 0 0 -4.3833 5.8500 0.6535 H 0 0 0 0 0 0 -4.3016 5.7911 -1.1241 H 0 0 0 0 0 0 -4.5090 1.4313 -0.1402 H 0 0 0 0 0 0 -2.3984 0.1603 -0.0339 H 0 0 0 0 0 0 -0.1899 3.8756 0.0138 H 0 0 0 0 0 0 -2.2704 5.1272 -0.1014 H 0 0 0 0 0 0 -0.1081 0.2543 0.4419 H 0 0 0 0 0 0 1.8719 3.0800 -2.8540 H 0 0 0 0 0 0 0.6685 1.9918 -2.5228 H 0 0 0 0 0 0 1.4354 0.4482 2.4515 H 0 0 0 0 0 0 3.1267 0.5763 2.5432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01414904 > 8.10399 > 7.33822e-05 > 1 > ZINC01414904-149 $$$$ ZINC01414917 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.3924 0.9134 -0.0936 C 0 0 0 0 0 0 -0.9021 1.5417 1.0737 O 0 0 0 0 0 0 -0.9806 2.9175 1.0902 C 0 0 0 0 0 0 -0.6033 3.7506 0.0086 C 0 0 0 0 0 0 -0.7238 5.1488 0.1166 C 0 0 0 0 0 0 -1.2167 5.7293 1.2997 C 0 0 0 0 0 0 -1.5877 4.9143 2.3924 C 0 0 0 0 0 0 -1.4722 3.5138 2.2695 C 0 0 0 0 0 0 -2.0820 5.4205 3.5425 N 0 0 0 0 0 0 -2.1658 6.7496 3.9306 C 0 0 0 0 0 0 -3.2299 7.3698 4.4235 C 0 0 0 0 0 0 -2.9416 8.6565 4.7659 O 0 0 0 0 0 0 -1.6180 8.8680 4.5004 C 0 0 0 0 0 0 -0.9889 9.9033 4.7145 O 0 0 0 0 0 0 -1.1430 7.6739 3.9700 N 0 0 0 0 0 0 0.1730 7.3715 3.6539 N 0 0 0 0 0 0 -4.5103 6.9005 4.6234 N 0 0 0 0 0 0 -0.3858 -0.1666 0.0531 H 0 0 0 0 0 0 0.6331 1.2241 -0.2983 H 0 0 0 0 0 0 -1.0153 1.1237 -0.9640 H 0 0 0 0 0 0 -0.2212 3.3432 -0.9150 H 0 0 0 0 0 0 -0.4383 5.7811 -0.7112 H 0 0 0 0 0 0 -1.3071 6.8042 1.3546 H 0 0 0 0 0 0 -1.7548 2.8719 3.0905 H 0 0 0 0 0 0 -2.6478 4.7852 4.0847 H 0 0 0 0 0 0 0.7606 8.1151 4.0281 H 0 0 0 0 0 0 0.4190 6.4967 4.1106 H 0 0 0 0 0 0 -4.8238 6.1005 4.0942 H 0 0 0 0 0 0 -5.2379 7.5610 4.8574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01414917 > 15.4196 > 4.51816e-05 > 1 > ZINC01414917-150 $$$$ ZINC01414918 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0255 1.2161 0.1881 C 0 0 0 0 0 0 -0.7816 1.5550 1.3063 O 0 0 0 0 0 0 -2.0333 0.9779 1.4081 C 0 0 0 0 0 0 -2.5345 0.0152 0.4957 C 0 0 0 0 0 0 -3.8151 -0.5414 0.6756 C 0 0 0 0 0 0 -4.6058 -0.1488 1.7699 C 0 0 0 0 0 0 -4.1182 0.8055 2.6811 C 0 0 0 0 0 0 -2.8401 1.3805 2.4981 C 0 0 0 0 0 0 -2.3210 2.2911 3.3465 N 0 0 0 0 0 0 -2.8944 2.8620 4.4723 C 0 0 0 0 0 0 -2.3675 2.9320 5.6876 C 0 0 0 0 0 0 -3.1747 3.6221 6.5409 O 0 0 0 0 0 0 -4.2655 4.0386 5.8309 C 0 0 0 0 0 0 -5.1937 4.7243 6.2579 O 0 0 0 0 0 0 -4.0866 3.5507 4.5413 N 0 0 0 0 0 0 -4.8759 3.8203 3.4334 N 0 0 0 0 0 0 -1.1751 2.4284 6.1605 N 0 0 0 0 0 0 0.2752 0.1543 0.1836 H 0 0 0 0 0 0 0.9609 1.7734 0.2375 H 0 0 0 0 0 0 -0.4636 1.4776 -0.7514 H 0 0 0 0 0 0 -1.9544 -0.3176 -0.3507 H 0 0 0 0 0 0 -4.1892 -1.2747 -0.0245 H 0 0 0 0 0 0 -5.5865 -0.5786 1.9143 H 0 0 0 0 0 0 -4.7364 1.0878 3.5199 H 0 0 0 0 0 0 -1.3242 2.4099 3.2286 H 0 0 0 0 0 0 -5.5006 4.5875 3.6770 H 0 0 0 0 0 0 -4.2680 4.1187 2.6745 H 0 0 0 0 0 0 -0.7132 1.6977 5.6395 H 0 0 0 0 0 0 -1.0030 2.4191 7.1555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01414918 > 11.4466 > 9.11123e-05 > 1 > ZINC01414918-151 $$$$ ZINC01414919 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.3321 1.5756 -0.5724 C 0 0 0 0 0 0 1.3573 2.9740 -0.4197 C 0 0 0 0 0 0 0.1556 3.6960 -0.2409 C 0 0 0 0 0 0 -1.0689 2.9981 -0.2371 C 0 0 0 0 0 0 -1.1092 1.5925 -0.3897 C 0 0 0 0 0 0 0.1046 0.8870 -0.5558 C 0 0 0 0 0 0 -2.3997 0.8763 -0.3769 N 0 3 0 0 0 0 -2.3860 -0.3445 -0.4954 O 0 0 0 0 0 0 -3.4262 1.5367 -0.2521 O 0 5 0 0 0 0 0.1294 5.0388 -0.1057 N 0 0 0 0 0 0 1.1993 5.9044 0.0699 C 0 0 0 0 0 0 1.4285 7.0317 -0.5910 C 0 0 0 0 0 0 2.5355 7.6695 -0.1180 O 0 0 0 0 0 0 3.0317 6.9253 0.9145 C 0 0 0 0 0 0 4.0086 7.2018 1.6091 O 0 0 0 0 0 0 2.1945 5.8208 1.0215 N 0 0 0 0 0 0 2.2368 4.8434 2.0047 N 0 0 0 0 0 0 0.7271 7.6038 -1.6305 N 0 0 0 0 0 0 2.2570 1.0322 -0.7029 H 0 0 0 0 0 0 2.3102 3.4828 -0.4427 H 0 0 0 0 0 0 -1.9941 3.5403 -0.1061 H 0 0 0 0 0 0 0.0960 -0.1876 -0.6735 H 0 0 0 0 0 0 -0.7368 5.4902 -0.3595 H 0 0 0 0 0 0 2.9930 5.0840 2.6443 H 0 0 0 0 0 0 1.3601 4.8691 2.5194 H 0 0 0 0 0 0 0.1272 7.0243 -2.1983 H 0 0 0 0 0 0 1.1324 8.3923 -2.1154 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01414919 > 11.8407 > 0.000135124 > 1 > ZINC01414919-152 $$$$ ZINC01414920 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.1720 6.0062 -0.3045 C 0 0 0 0 0 0 -4.7211 5.5278 -0.2285 C 0 0 0 0 0 0 -4.7207 4.1084 -0.1783 O 0 0 0 0 0 0 -3.5085 3.4569 -0.1200 C 0 0 0 0 0 0 -3.5428 2.0496 -0.0934 C 0 0 0 0 0 0 -2.3534 1.2987 -0.0351 C 0 0 0 0 0 0 -1.1016 1.9447 -0.0083 C 0 0 0 0 0 0 -1.0613 3.3567 -0.0234 C 0 0 0 0 0 0 -2.2512 4.1075 -0.0826 C 0 0 0 0 0 0 0.0108 1.1848 0.0650 N 0 0 0 0 0 0 1.3345 1.5887 -0.0290 C 0 0 0 0 0 0 2.3258 1.2651 0.7911 C 0 0 0 0 0 0 3.5132 1.7778 0.3630 O 0 0 0 0 0 0 3.2772 2.4473 -0.8045 C 0 0 0 0 0 0 4.1181 3.0117 -1.5030 O 0 0 0 0 0 0 1.9115 2.3318 -1.0375 N 0 0 0 0 0 0 1.2230 2.7572 -2.1637 N 0 0 0 0 0 0 2.3045 0.5174 1.9487 N 0 0 0 0 0 0 -6.2232 7.0942 -0.3450 H 0 0 0 0 0 0 -6.6655 5.6132 -1.1936 H 0 0 0 0 0 0 -6.7376 5.6752 0.5666 H 0 0 0 0 0 0 -4.2451 5.9407 0.6624 H 0 0 0 0 0 0 -4.1729 5.8786 -1.1044 H 0 0 0 0 0 0 -4.4958 1.5422 -0.1200 H 0 0 0 0 0 0 -2.4159 0.2208 -0.0201 H 0 0 0 0 0 0 -0.1186 3.8821 0.0121 H 0 0 0 0 0 0 -2.1686 5.1830 -0.0968 H 0 0 0 0 0 0 -0.1222 0.2606 0.4464 H 0 0 0 0 0 0 1.9117 3.0304 -2.8633 H 0 0 0 0 0 0 0.6822 1.9745 -2.5233 H 0 0 0 0 0 0 1.4337 0.4213 2.4494 H 0 0 0 0 0 0 3.1279 0.5087 2.5341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01414920 > 6.39003 > 5.95389e-05 > 1 > ZINC01414920-153 $$$$ ZINC01424246 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.6655 3.1931 0.0816 C 0 0 0 0 0 0 -2.5115 3.9805 0.2515 C 0 0 0 0 0 0 -1.2453 3.3695 0.3271 C 0 0 0 0 0 0 -1.1295 1.9617 0.2394 C 0 0 0 0 0 0 -2.2922 1.1736 0.0666 C 0 0 0 0 0 0 -3.5551 1.7931 -0.0130 C 0 0 0 0 0 0 -2.2130 -0.1672 -0.0230 N 0 0 0 0 0 0 0.1040 1.2687 0.2832 N 0 0 0 0 0 0 1.3188 1.6430 0.7106 C 0 0 0 0 0 0 1.6137 2.7886 1.0632 O 0 0 0 0 0 0 2.3496 0.5392 0.7031 C 0 0 0 0 0 0 3.7585 0.6389 0.9274 C 0 0 0 0 0 0 4.3331 -0.5677 0.8495 N 0 0 0 0 0 0 3.2832 -1.4816 0.5730 O 0 0 0 0 0 0 2.0996 -0.7666 0.4949 N 0 3 0 0 0 0 0.9453 -1.2969 0.2565 O 0 5 0 0 0 0 4.3928 1.7992 1.1773 N 0 0 0 0 0 0 -4.6366 3.6625 0.0207 H 0 0 0 0 0 0 -2.5953 5.0556 0.3193 H 0 0 0 0 0 0 -0.3787 4.0019 0.4433 H 0 0 0 0 0 0 -4.4494 1.2023 -0.1466 H 0 0 0 0 0 0 -1.3758 -0.6855 0.2166 H 0 0 0 0 0 0 -3.0536 -0.7243 -0.0596 H 0 0 0 0 0 0 0.0386 0.2809 0.0509 H 0 0 0 0 0 0 3.8668 2.6610 1.2866 H 0 0 0 0 0 0 5.3794 1.8286 1.3899 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M CHG 2 15 1 16 -1 M END > ZINC01424246 > 27.734 > 6.27035e-05 > 1 > ZINC01424246-154 $$$$ ZINC01430232 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -7.3544 -4.1786 1.0623 C 0 0 0 0 0 0 -6.7455 -3.5220 0.0153 C 0 0 0 0 0 0 -6.6746 -4.3674 -1.0931 N 0 0 0 0 0 0 -7.2389 -5.4972 -0.6873 C 0 0 0 0 0 0 -7.6584 -5.4421 0.5790 N 0 0 0 0 0 0 -8.1145 -6.1906 1.0802 H 0 0 0 0 0 0 -6.2047 -2.1261 -0.0369 C 0 0 0 0 0 0 -4.6706 -2.1029 0.0198 C 0 0 0 0 0 0 -4.1619 -0.7370 -0.0089 N 0 0 0 0 0 0 -2.8710 -0.3927 0.0842 C 0 0 0 0 0 0 -1.9757 -1.2310 0.2162 O 0 0 0 0 0 0 -2.5680 1.0862 0.0146 C 0 0 0 0 0 0 -1.2898 1.7288 0.0399 C 0 0 0 0 0 0 -1.4290 3.0577 -0.0404 N 0 0 0 0 0 0 -2.8252 3.2973 -0.1191 O 0 0 0 0 0 0 -3.4752 2.0746 -0.0819 N 0 3 0 0 0 0 -4.7576 1.9356 -0.1330 O 0 5 0 0 0 0 -0.1234 1.0636 0.1321 N 0 0 0 0 0 0 -7.5863 -3.8594 2.0688 H 0 0 0 0 0 0 -7.3457 -6.3685 -1.3179 H 0 0 0 0 0 0 -6.6127 -1.5411 0.7880 H 0 0 0 0 0 0 -6.5453 -1.6378 -0.9509 H 0 0 0 0 0 0 -4.2595 -2.6610 -0.8236 H 0 0 0 0 0 0 -4.3242 -2.6011 0.9269 H 0 0 0 0 0 0 -4.8169 0.0378 -0.1119 H 0 0 0 0 0 0 -0.1107 0.0499 0.1950 H 0 0 0 0 0 0 0.7648 1.5429 0.1485 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M CHG 2 16 1 17 -1 M END > ZINC01430232 > 43.7896 > 0.000184575 > 1 > ZINC01430232-155 $$$$ ZINC01430232 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -7.3878 -4.1778 1.0070 C 0 0 0 0 0 0 -6.7152 -3.5177 0.0060 C 0 0 0 0 0 0 -7.1959 -5.5815 -0.7033 C 0 0 0 0 0 0 -7.6672 -5.4381 0.5408 N 0 0 0 0 0 0 -8.1621 -6.1592 1.0603 H 0 0 0 0 0 0 -6.1608 -2.1263 -0.0601 C 0 0 0 0 0 0 -4.6420 -2.1032 0.1766 C 0 0 0 0 0 0 -4.1274 -0.7449 0.1002 N 0 0 0 0 0 0 -2.8325 -0.4011 0.0775 C 0 0 0 0 0 0 -1.9379 -1.2480 0.1113 O 0 0 0 0 0 0 -2.5482 1.0814 0.0085 C 0 0 0 0 0 0 -1.2838 1.7498 0.0056 C 0 0 0 0 0 0 -1.4560 3.0753 -0.0685 N 0 0 0 0 0 0 -2.8591 3.2851 -0.1162 O 0 0 0 0 0 0 -3.4798 2.0485 -0.0673 N 0 3 0 0 0 0 -4.7602 1.8706 -0.0925 O 0 5 0 0 0 0 -0.1022 1.1091 0.0694 N 0 0 0 0 0 0 -7.6820 -3.8434 1.9977 H 0 0 0 0 0 0 -7.2696 -6.4629 -1.3233 H 0 0 0 0 0 0 -6.6650 -1.5099 0.6865 H 0 0 0 0 0 0 -6.4011 -1.6906 -1.0315 H 0 0 0 0 0 0 -4.1315 -2.7228 -0.5632 H 0 0 0 0 0 0 -4.4012 -2.5167 1.1577 H 0 0 0 0 0 0 -4.7696 0.0506 0.0657 H 0 0 0 0 0 0 -0.0492 0.0976 0.1231 H 0 0 0 0 0 0 0.7722 1.6165 0.0684 H 0 0 0 0 0 0 -6.6178 -4.4178 -1.0299 N 0 3 0 0 0 0 -6.1760 -4.2301 -1.9261 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 6 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 27 2 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 27 28 1 0 0 0 M CHG 3 15 1 16 -1 27 1 M END > ZINC01430232 > 91.7818 > 8.15248e-05 > 1 > ZINC01430232-156 $$$$ ZINC01430232 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -7.3198 -4.2116 1.0422 C 0 0 0 0 0 0 -6.7001 -3.5313 0.0159 C 0 0 0 0 0 0 -6.6639 -4.4211 -1.0482 N 0 0 0 0 0 0 -7.2385 -5.5546 -0.6390 C 0 0 0 0 0 0 -7.6568 -5.4976 0.6179 N 0 0 0 0 0 0 -6.2844 -4.2569 -1.9692 H 0 0 0 0 0 0 -6.1472 -2.1461 -0.0404 C 0 0 0 0 0 0 -4.6195 -2.1088 0.1026 C 0 0 0 0 0 0 -4.1273 -0.7413 0.0367 N 0 0 0 0 0 0 -2.8369 -0.3833 0.0669 C 0 0 0 0 0 0 -1.9288 -1.2141 0.1481 O 0 0 0 0 0 0 -2.5539 1.0996 -0.0018 C 0 0 0 0 0 0 -1.2862 1.7617 0.0420 C 0 0 0 0 0 0 -1.4445 3.0878 -0.0475 N 0 0 0 0 0 0 -2.8427 3.3055 -0.1533 O 0 0 0 0 0 0 -3.4742 2.0731 -0.1214 N 0 3 0 0 0 0 -4.7529 1.9125 -0.1975 O 0 5 0 0 0 0 -0.1116 1.1149 0.1581 N 0 0 0 0 0 0 -7.5460 -3.8804 2.0461 H 0 0 0 0 0 0 -7.3526 -6.4290 -1.2640 H 0 0 0 0 0 0 -6.6029 -1.5489 0.7512 H 0 0 0 0 0 0 -6.4447 -1.6764 -0.9791 H 0 0 0 0 0 0 -4.1517 -2.7000 -0.6866 H 0 0 0 0 0 0 -4.3194 -2.5545 1.0528 H 0 0 0 0 0 0 -4.7935 0.0280 -0.0353 H 0 0 0 0 0 0 -0.0819 0.1017 0.2196 H 0 0 0 0 0 0 0.7681 1.6093 0.1899 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M CHG 2 16 1 17 -1 M END > ZINC01430232 > 45.7483 > 0.000152453 > 1 > ZINC01430232-157 $$$$ ZINC01463321 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1752 -0.0481 0.8385 C 0 0 0 0 0 0 0.0427 1.3427 1.0105 C 0 0 0 0 0 0 1.0425 2.2112 0.5374 C 0 0 0 0 0 0 2.1777 1.6869 -0.1100 C 0 0 0 0 0 0 2.3110 0.2956 -0.2821 C 0 0 0 0 0 0 1.3114 -0.5847 0.1935 C 0 0 0 0 0 0 1.4420 -2.1020 0.0297 C 0 0 1 0 0 0 0.4273 -2.4950 0.1173 H 0 0 0 0 0 0 1.8714 -2.4907 -1.4051 C 0 0 0 0 0 0 1.7685 -3.9571 -1.6713 N 0 3 0 0 0 0 0.6739 -4.3937 -2.0042 O 0 0 0 0 0 0 2.7754 -4.6365 -1.5142 O 0 5 0 0 0 0 2.2754 -2.7720 1.1714 C 0 0 1 0 0 0 1.5910 -2.6720 2.5536 C 0 0 0 0 0 0 0.4072 -2.9855 2.6651 O 0 0 0 0 0 0 2.2794 -2.2600 3.6253 N 0 0 0 0 0 0 3.5650 -1.8802 3.6376 C 0 0 0 0 0 0 4.1097 -1.5193 4.6728 O 0 0 0 0 0 0 4.2344 -1.9089 2.4763 N 0 0 0 0 0 0 3.7376 -2.2807 1.2901 C 0 0 0 0 0 0 4.4472 -2.2317 0.2872 O 0 0 0 0 0 0 0.9026 3.5553 0.7123 O 0 0 0 0 0 0 -0.6034 -0.6985 1.2136 H 0 0 0 0 0 0 -0.8286 1.7449 1.5073 H 0 0 0 0 0 0 2.9540 2.3419 -0.4776 H 0 0 0 0 0 0 3.1950 -0.0822 -0.7761 H 0 0 0 0 0 0 1.2179 -2.0264 -2.1442 H 0 0 0 0 0 0 2.8941 -2.2053 -1.6475 H 0 0 0 0 0 0 2.3349 -3.8418 0.9730 H 0 0 0 0 0 0 1.7841 -2.2230 4.5026 H 0 0 0 0 0 0 5.1971 -1.6109 2.4990 H 0 0 0 0 0 0 1.6124 4.0662 0.3558 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 22 32 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC01463321 > 7_S_9_6_13_8 > -72.1324 > 4.75799e-05 > 1 > 7_S_9_6_13_8 > 13_ANR_7_14_20_29 > 7_S_9_6_13_8 > 13_ANR_7_14_20_29 > ZINC01463321-158 $$$$ ZINC01467775 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.5470 8.1657 1.4703 C 0 0 0 0 0 0 1.0028 7.5820 0.1218 C 0 0 1 0 0 0 0.3618 7.9867 -0.6646 H 0 0 0 0 0 0 2.4447 7.9409 -0.2506 C 0 0 0 0 0 0 3.3389 7.0991 -0.1362 O 0 0 0 0 0 0 2.6752 9.1847 -0.6894 N 0 0 0 0 0 0 3.9612 9.5790 -1.0568 N 0 0 0 0 0 0 0.8682 6.1323 0.1184 N 0 0 0 0 0 0 -0.2353 5.4472 -0.1886 C 0 0 0 0 0 0 -1.3175 5.9861 -0.4074 O 0 0 0 0 0 0 -0.0944 3.9529 -0.1870 C 0 0 0 0 0 0 1.1152 3.3315 -0.5752 C 0 0 0 0 0 0 1.2191 1.9276 -0.5841 C 0 0 0 0 0 0 0.1146 1.1362 -0.2143 C 0 0 0 0 0 0 -1.1088 1.7372 0.1629 C 0 0 0 0 0 0 -1.2001 3.1486 0.1676 C 0 0 0 0 0 0 -2.2693 0.9054 0.5442 N 0 3 0 0 0 0 -2.1460 -0.3149 0.4999 O 0 0 0 0 0 0 -3.3010 1.4712 0.8915 O 0 5 0 0 0 0 0.6340 9.2524 1.4832 H 0 0 0 0 0 0 -0.4965 7.9204 1.6719 H 0 0 0 0 0 0 1.1464 7.7756 2.2939 H 0 0 0 0 0 0 1.9194 9.8488 -0.7834 H 0 0 0 0 0 0 4.4338 9.9749 -0.2460 H 0 0 0 0 0 0 4.4799 8.7400 -1.3208 H 0 0 0 0 0 0 1.7312 5.6275 0.2677 H 0 0 0 0 0 0 1.9685 3.9221 -0.8790 H 0 0 0 0 0 0 2.1455 1.4559 -0.8801 H 0 0 0 0 0 0 0.2059 0.0594 -0.2263 H 0 0 0 0 0 0 -2.1308 3.6241 0.4467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01467775 > 2_S_8_4_1_3 > -8.3277 > 0.000125861 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC01467775-159 $$$$ ZINC01467776 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.2902 8.0673 -1.7437 C 0 0 0 0 0 0 1.0954 7.5620 -0.3037 C 0 0 2 0 0 0 0.1752 7.9957 0.0940 H 0 0 0 0 0 0 2.2270 7.9649 0.6464 C 0 0 0 0 0 0 3.0978 7.1457 0.9484 O 0 0 0 0 0 0 2.2243 9.2213 1.1094 N 0 0 0 0 0 0 3.2359 9.6636 1.9608 N 0 0 0 0 0 0 0.9632 6.1121 -0.2807 N 0 0 0 0 0 0 -0.1622 5.4245 -0.4876 C 0 0 0 0 0 0 -1.2327 5.9622 -0.7604 O 0 0 0 0 0 0 -0.0660 3.9406 -0.2824 C 0 0 0 0 0 0 1.1226 3.2356 -0.5818 C 0 0 0 0 0 0 1.1847 1.8412 -0.3985 C 0 0 0 0 0 0 0.0586 1.1414 0.0760 C 0 0 0 0 0 0 -1.1446 1.8249 0.3675 C 0 0 0 0 0 0 -1.1937 3.2258 0.1790 C 0 0 0 0 0 0 -2.3278 1.0884 0.8592 N 0 3 0 0 0 0 -2.2421 -0.1299 0.9799 O 0 0 0 0 0 0 -3.3398 1.7277 1.1283 O 0 5 0 0 0 0 2.1887 7.6437 -2.1942 H 0 0 0 0 0 0 0.4416 7.7976 -2.3737 H 0 0 0 0 0 0 1.3859 9.1530 -1.7739 H 0 0 0 0 0 0 1.5039 9.8736 0.8328 H 0 0 0 0 0 0 2.9456 9.5218 2.9270 H 0 0 0 0 0 0 4.0525 9.0699 1.8070 H 0 0 0 0 0 0 1.7828 5.6198 0.0489 H 0 0 0 0 0 0 1.9915 3.7538 -0.9628 H 0 0 0 0 0 0 2.0955 1.3057 -0.6266 H 0 0 0 0 0 0 0.1178 0.0708 0.2118 H 0 0 0 0 0 0 -2.1088 3.7624 0.3906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01467776 > 2_R_8_4_1_3 > -8.2801 > 4.88943e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC01467776-160 $$$$ ZINC01498182 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 0.1138 4.0821 0.1003 C 0 0 0 0 0 0 -0.9951 3.5817 -0.6082 C 0 0 0 0 0 0 -1.2351 2.1939 -0.6612 C 0 0 0 0 0 0 -0.3631 1.2906 -0.0025 C 0 0 0 0 0 0 0.7462 1.8078 0.6975 C 0 0 0 0 0 0 0.9864 3.1927 0.7541 C 0 0 0 0 0 0 1.5940 0.9420 1.3172 O 0 0 0 0 0 0 -0.5229 -0.0804 0.0114 O 0 0 0 0 0 0 -1.5907 -0.6333 -0.7570 C 0 0 0 0 0 0 -1.6084 -2.1547 -0.5937 C 0 0 0 0 0 0 -2.0487 -2.8721 -1.4909 O 0 0 0 0 0 0 -1.1455 -2.6499 0.5620 N 0 0 0 0 0 0 -1.1465 -4.0234 0.8033 N 0 0 0 0 0 0 0.2978 5.1460 0.1413 H 0 0 0 0 0 0 -1.6642 4.2645 -1.1120 H 0 0 0 0 0 0 -2.0966 1.8522 -1.2137 H 0 0 0 0 0 0 1.8415 3.5701 1.2959 H 0 0 0 0 0 0 1.3410 0.0552 1.1089 H 0 0 0 0 0 0 -2.5537 -0.2471 -0.4202 H 0 0 0 0 0 0 -1.4690 -0.3895 -1.8137 H 0 0 0 0 0 0 -0.8054 -2.0211 1.2765 H 0 0 0 0 0 0 -1.8719 -4.4390 0.2172 H 0 0 0 0 0 0 -0.2586 -4.4156 0.4946 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 17 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 M END > ZINC01498182 > 4.75578 > 0.000113232 > 1 > ZINC01498182-161 $$$$ ZINC01513925 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -0.0240 1.0605 -0.0685 C 0 0 0 0 0 0 -1.2505 1.7511 -0.0463 C 0 0 0 0 0 0 -1.2859 3.1656 0.0172 C 0 0 0 0 0 0 -0.0558 3.8681 0.0576 C 0 0 0 0 0 0 1.1839 3.1882 0.0356 C 0 0 0 0 0 0 1.1867 1.7762 -0.0277 C 0 0 0 0 0 0 2.4552 3.9403 0.0778 N 0 3 0 0 0 0 3.5043 3.3040 0.0629 O 0 0 0 0 0 0 2.4043 5.1650 0.1250 O 0 5 0 0 0 0 -2.5794 3.8960 0.0404 C 0 0 0 0 0 0 -2.5228 5.2288 0.0629 N 0 0 0 0 0 0 -3.7130 5.7856 0.0874 C 0 0 0 0 0 0 -4.8957 5.2072 0.0804 N 0 0 0 0 0 0 -4.7832 3.8959 0.0513 C 0 0 0 0 0 0 -3.6935 3.1612 0.0367 N 0 0 0 0 0 0 -5.9525 3.2034 0.0363 N 0 0 0 0 0 0 -3.7195 7.1440 0.1243 N 0 0 0 0 0 0 -0.0130 -0.0192 -0.1173 H 0 0 0 0 0 0 -2.1707 1.1850 -0.0794 H 0 0 0 0 0 0 -0.0583 4.9476 0.1071 H 0 0 0 0 0 0 2.1233 1.2369 -0.0455 H 0 0 0 0 0 0 -5.9041 2.2227 0.2546 H 0 0 0 0 0 0 -6.7839 3.7150 0.2806 H 0 0 0 0 0 0 -4.5908 7.6004 -0.0881 H 0 0 0 0 0 0 -2.8575 7.6117 -0.1008 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01513925 > -209.084 > 7.74373e-05 > 1 > ZINC01513925-162 $$$$ ZINC01530803 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.0138 4.2777 0.0239 C 0 0 0 0 0 0 1.2147 3.5431 0.0090 C 0 0 0 0 0 0 1.1802 2.1352 0.0019 C 0 0 0 0 0 0 -0.0559 1.4520 0.0097 C 0 0 0 0 0 0 -1.2574 2.1956 0.0247 C 0 0 0 0 0 0 -1.2218 3.6034 0.0318 C 0 0 0 0 0 0 -0.0865 -0.0749 0.0020 C 0 0 0 0 0 0 -0.7417 -0.6465 1.2702 C 0 0 0 0 0 0 -0.0561 -0.1953 2.4294 O 0 0 0 0 0 0 -0.4985 -0.5714 3.6230 C 0 0 0 0 0 0 -1.4440 -1.3200 3.8356 O 0 0 0 0 0 0 0.2773 0.0162 4.5792 N 0 0 0 0 0 0 -0.7656 -0.6332 -1.2597 C 0 0 0 0 0 0 -0.1020 -0.1697 -2.4267 O 0 0 0 0 0 0 -0.5670 -0.5331 -3.6157 C 0 0 0 0 0 0 -1.5166 -1.2794 -3.8183 O 0 0 0 0 0 0 0.1906 0.0646 -4.5801 N 0 0 0 0 0 0 0.0401 5.3578 0.0294 H 0 0 0 0 0 0 2.1632 4.0602 0.0030 H 0 0 0 0 0 0 2.1091 1.5836 -0.0096 H 0 0 0 0 0 0 -2.2136 1.6927 0.0309 H 0 0 0 0 0 0 -2.1441 4.1662 0.0432 H 0 0 0 0 0 0 0.9450 -0.4286 -0.0096 H 0 0 0 0 0 0 -1.7884 -0.3433 1.3247 H 0 0 0 0 0 0 -0.7239 -1.7370 1.2414 H 0 0 0 0 0 0 1.0104 0.6338 4.2740 H 0 0 0 0 0 0 0.0459 -0.1742 5.5401 H 0 0 0 0 0 0 -0.7473 -1.7240 -1.2426 H 0 0 0 0 0 0 -1.8131 -0.3297 -1.2911 H 0 0 0 0 0 0 0.9296 0.6789 -4.2823 H 0 0 0 0 0 0 -0.0590 -0.1156 -5.5384 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC01530803 > -77.9406 > 9.0414e-05 > 1 > ZINC01530803-163 $$$$ ZINC01537108 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 0.8400 1.9626 -0.3139 C 0 0 0 0 0 0 0.5012 3.3273 -0.2520 C 0 0 0 0 0 0 -0.8429 3.7055 -0.0732 C 0 0 0 0 0 0 -1.8408 2.7191 0.0426 C 0 0 0 0 0 0 -1.5153 1.3484 -0.0200 C 0 0 0 0 0 0 -0.1593 0.9761 -0.1991 C 0 0 0 0 0 0 -2.5570 0.4535 0.0968 O 0 0 0 0 0 0 -2.2624 -0.9363 0.0595 C 0 0 0 0 0 0 -3.5764 -1.7084 0.1937 C 0 0 0 0 0 0 -4.3124 -1.5684 -1.0087 O 0 0 0 0 0 0 -5.6768 -0.5892 -0.8978 S 0 0 0 0 0 0 -6.2282 -0.4716 -2.2518 O 0 0 0 0 0 0 -6.4988 -1.1123 0.2001 O 0 0 0 0 0 0 -5.2215 0.9743 -0.4632 N 0 0 0 0 0 0 -1.1889 5.0232 -0.0115 O 0 0 0 0 0 0 1.8711 1.6707 -0.4507 H 0 0 0 0 0 0 1.2787 4.0718 -0.3425 H 0 0 0 0 0 0 -2.8680 3.0221 0.1841 H 0 0 0 0 0 0 0.1436 -0.0585 -0.2525 H 0 0 0 0 0 0 -1.7620 -1.2107 -0.8707 H 0 0 0 0 0 0 -1.6036 -1.1941 0.8903 H 0 0 0 0 0 0 -3.3744 -2.7693 0.3379 H 0 0 0 0 0 0 -4.1327 -1.3739 1.0713 H 0 0 0 0 0 0 -4.2249 0.9514 -0.2382 H 0 0 0 0 0 0 -5.3847 1.5601 -1.2769 H 0 0 0 0 0 0 -0.4586 5.6178 -0.0863 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC01537108 > -66.4054 > 0.000129267 > 1 > ZINC01537108-164 $$$$ ZINC01546720 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 0.3438 -0.6188 4.2684 C 0 0 0 0 0 0 -0.3111 -0.1919 3.0981 C 0 0 0 0 0 0 0.0260 1.0452 2.5122 C 0 0 0 0 0 0 1.0222 1.8507 3.1044 C 0 0 0 0 0 0 1.6875 1.4332 4.2814 C 0 0 0 0 0 0 1.3368 0.1891 4.8561 C 0 0 0 0 0 0 2.7287 2.2808 4.8989 N 0 3 0 0 0 0 2.9928 3.3543 4.3666 O 0 0 0 0 0 0 3.2801 1.8724 5.9162 O 0 5 0 0 0 0 -0.6731 1.5070 1.2477 C 0 0 0 0 0 0 0.0951 1.1009 -0.0155 C 0 0 0 0 0 0 -0.6122 1.5500 -1.1564 O 0 0 0 0 0 0 0.0226 1.0191 -2.6227 S 0 0 0 0 0 0 -0.6371 1.7868 -3.6833 O 0 0 0 0 0 0 1.4846 1.0094 -2.4977 O 0 0 0 0 0 0 -0.4548 -0.5796 -2.8718 N 0 0 0 0 0 0 0.0848 -1.5670 4.7176 H 0 0 0 0 0 0 -1.0720 -0.8189 2.6550 H 0 0 0 0 0 0 1.2819 2.7984 2.6537 H 0 0 0 0 0 0 1.8325 -0.1491 5.7550 H 0 0 0 0 0 0 -0.7904 2.5914 1.2788 H 0 0 0 0 0 0 -1.6820 1.0931 1.2219 H 0 0 0 0 0 0 0.2248 0.0185 -0.0578 H 0 0 0 0 0 0 1.0917 1.5457 -0.0081 H 0 0 0 0 0 0 -1.0093 -0.8750 -2.0756 H 0 0 0 0 0 0 -1.0219 -0.5778 -3.7158 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01546720 > -44.882 > 0.000101976 > 1 > ZINC01546720-165 $$$$ ZINC01556714 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 2.3261 5.6052 -0.5640 C 0 0 0 0 0 0 2.4303 4.1081 -0.2001 C 0 0 0 0 0 0 1.0989 3.3752 -0.0804 C 0 0 0 0 0 0 -0.1283 4.0692 0.0408 C 0 0 0 0 0 0 -1.3100 3.4252 0.1729 N 0 0 0 0 0 0 -1.2946 2.0760 0.1932 C 0 0 0 0 0 0 -0.0871 1.3337 0.0841 C 0 0 0 0 0 0 1.1039 2.0032 -0.0545 N 0 3 0 0 0 0 2.2088 1.3393 -0.1689 O 0 5 0 0 0 0 0.0102 -0.0085 0.1090 N 0 0 0 0 0 0 -2.5869 1.4149 0.3337 C 0 0 0 0 0 0 -3.6148 0.8913 0.4427 N 0 0 0 0 0 0 -0.1418 5.5472 0.0097 C 0 0 0 0 0 0 0.9834 6.2391 -0.2518 C 0 0 0 0 0 0 -1.3672 6.1363 0.2930 N 0 0 0 0 0 0 -1.4077 7.5165 0.5691 O 0 0 0 0 0 0 3.1247 6.1653 -0.0764 H 0 0 0 0 0 0 2.4795 5.7246 -1.6371 H 0 0 0 0 0 0 2.9250 4.0071 0.7663 H 0 0 0 0 0 0 3.0719 3.5995 -0.9209 H 0 0 0 0 0 0 0.9587 -0.3070 -0.1054 H 0 0 0 0 0 0 -0.7405 -0.6023 -0.2062 H 0 0 0 0 0 0 0.9613 7.3193 -0.2753 H 0 0 0 0 0 0 -2.1121 5.5934 0.7201 H 0 0 0 0 0 0 -1.7610 7.9332 -0.2054 H 0 0 0 0 0 0 1 14 1 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 3 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 M CHG 2 8 1 9 -1 M END > ZINC01556714 > 36.038 > 0.000168376 > 1 > ZINC01556714-166 $$$$ ZINC01567109 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.3693 5.1894 -1.0262 C 0 0 0 0 0 0 -1.2936 5.9567 -0.2230 C 0 0 0 0 0 0 -1.2092 7.2894 -0.8366 N 0 0 0 0 0 0 -0.0568 7.8734 -0.8243 C 0 0 0 0 0 0 1.1461 7.3248 -0.3826 N 0 0 0 0 0 0 1.1482 6.0612 -0.1141 C 0 0 0 0 0 0 0.0144 5.2386 -0.2122 N 0 0 0 0 0 0 0.0212 3.8855 -0.1147 C 0 0 0 0 0 0 -0.0971 3.2483 1.1402 C 0 0 0 0 0 0 -0.0934 1.8428 1.2251 C 0 0 0 0 0 0 0.0319 1.0644 0.0584 C 0 0 0 0 0 0 0.1593 1.6915 -1.1964 C 0 0 0 0 0 0 0.1554 3.0986 -1.2803 C 0 0 0 0 0 0 0.2840 0.9498 -2.3060 N 0 0 0 0 0 0 2.3202 5.4547 0.2777 N 0 0 0 0 0 0 0.0030 9.1473 -1.3094 N 0 0 0 0 0 0 -1.8064 6.1598 1.2215 C 0 0 0 0 0 0 -2.5994 4.2187 -0.5861 H 0 0 0 0 0 0 -3.3049 5.7479 -1.0688 H 0 0 0 0 0 0 -2.0461 5.0199 -2.0539 H 0 0 0 0 0 0 -0.1802 3.8390 2.0408 H 0 0 0 0 0 0 -0.1849 1.3606 2.1870 H 0 0 0 0 0 0 0.0313 -0.0129 0.1382 H 0 0 0 0 0 0 0.2527 3.5920 -2.2364 H 0 0 0 0 0 0 0.3953 -0.0525 -2.2589 H 0 0 0 0 0 0 0.4830 1.3784 -3.1988 H 0 0 0 0 0 0 2.4030 4.4661 0.4563 H 0 0 0 0 0 0 3.1875 5.9616 0.3523 H 0 0 0 0 0 0 0.8710 9.6524 -1.3462 H 0 0 0 0 0 0 -0.7987 9.6298 -1.6740 H 0 0 0 0 0 0 -1.0715 6.6792 1.8379 H 0 0 0 0 0 0 -2.7216 6.7526 1.2370 H 0 0 0 0 0 0 -2.0338 5.2120 1.7074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC01567109 > -50.348 > 0.000136775 > 1 > ZINC01567109-167 $$$$ ZINC01572513 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -2.3973 5.6693 -0.0781 C 0 0 0 0 0 0 -2.3994 4.2764 0.0889 C 0 0 0 0 0 0 -1.1863 3.5506 0.1486 C 0 0 0 0 0 0 0.0567 4.2368 0.0416 C 0 0 0 0 0 0 0.0431 5.6647 -0.0835 C 0 0 0 0 0 0 -1.1798 6.3590 -0.1624 C 0 0 0 0 0 0 1.1602 6.4200 -0.1031 N 0 0 0 0 0 0 1.2558 3.4661 0.0481 C 0 0 0 0 0 0 1.2244 2.0580 0.2150 C 0 0 0 0 0 0 -0.0239 1.3946 0.3543 C 0 0 0 0 0 0 -1.2262 2.1438 0.3102 C 0 0 0 0 0 0 -2.4499 1.5255 0.4239 O 0 0 0 0 0 0 -0.0950 -0.0564 0.5322 C 0 0 0 0 0 0 -0.1625 -1.2019 0.6732 N 0 0 0 0 0 0 2.4807 1.3011 0.2348 C 0 0 0 0 0 0 3.4671 0.6953 0.2523 N 0 0 0 0 0 0 2.4544 4.0942 -0.1461 O 0 0 0 0 0 0 -3.3318 6.2092 -0.1296 H 0 0 0 0 0 0 -3.3511 3.7692 0.1623 H 0 0 0 0 0 0 -1.2029 7.4342 -0.2694 H 0 0 0 0 0 0 0.9963 7.3852 -0.3610 H 0 0 0 0 0 0 1.6668 6.3993 0.7764 H 0 0 0 0 0 0 -2.4340 0.5834 0.5235 H 0 0 0 0 0 0 2.2527 5.0098 -0.3568 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 13 14 3 0 0 0 15 16 3 0 0 0 17 24 1 0 0 0 M END > ZINC01572513 > 29.3198 > 0.000224391 > 1 > ZINC01572513-168 $$$$ ZINC01589608 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.5270 0.0987 -0.4593 C 0 0 0 0 0 0 -1.2026 -0.6096 -0.2303 C 0 0 0 0 0 0 -1.1060 -1.9961 -0.4702 C 0 0 0 0 0 0 0.1147 -2.6816 -0.2705 C 0 0 0 0 0 0 1.2328 -1.9655 0.2005 C 0 0 0 0 0 0 1.1444 -0.5824 0.4416 C 0 0 0 0 0 0 -0.0682 0.0984 0.2250 C 0 0 0 0 0 0 -0.1325 1.4154 0.4594 N 0 0 0 0 0 0 0.2477 -4.0093 -0.4800 N 0 0 0 0 0 0 -0.5649 -4.8635 -1.2186 C 0 0 0 0 0 0 -0.7640 -6.1519 -0.8353 C 0 0 0 0 0 0 -1.6021 -7.0543 -1.6266 C 0 0 0 0 0 0 -1.8456 -8.2270 -1.3518 O 0 0 0 0 0 0 -2.1438 -6.4881 -2.7783 N 0 0 0 0 0 0 -2.7257 -7.0757 -3.3538 H 0 0 0 0 0 0 -1.9377 -5.1821 -3.1951 C 0 0 0 0 0 0 -2.4387 -4.7447 -4.2237 O 0 0 0 0 0 0 -1.1309 -4.3893 -2.3861 N 0 0 0 0 0 0 -0.9637 -3.4469 -2.7075 H 0 0 0 0 0 0 -2.4082 0.8923 -1.1974 H 0 0 0 0 0 0 -3.2918 -0.5874 -0.8234 H 0 0 0 0 0 0 -2.8850 0.5396 0.4713 H 0 0 0 0 0 0 -1.9871 -2.5315 -0.7901 H 0 0 0 0 0 0 2.1747 -2.4658 0.3691 H 0 0 0 0 0 0 2.0175 -0.0523 0.7922 H 0 0 0 0 0 0 0.6474 1.9253 0.8477 H 0 0 0 0 0 0 -1.0029 1.9193 0.3770 H 0 0 0 0 0 0 0.9677 -4.4486 0.0773 H 0 0 0 0 0 0 -0.3127 -6.5335 0.0690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC01589608 > -36.8824 > 0.000123983 > 1 > ZINC01589608-169 $$$$ ZINC01590046 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 -0.9604 5.9737 0.0644 C 0 0 0 0 0 0 -1.5702 4.5822 0.0248 C 0 0 0 0 0 0 -2.9292 4.3837 0.0064 C 0 0 0 0 0 0 -3.4660 3.0763 -0.0305 C 0 0 0 0 0 0 -2.6270 1.9720 -0.0487 C 0 0 0 0 0 0 -1.2051 2.1624 -0.0300 C 0 0 0 0 0 0 -0.7366 3.5023 0.0070 N 0 0 0 0 0 0 0.6406 3.5697 0.0224 N 0 0 0 0 0 0 1.0180 2.3195 -0.0040 C 0 0 0 0 0 0 -0.0552 1.4032 -0.0368 C 0 0 0 0 0 0 0.0451 -0.0148 -0.0700 C 0 0 0 0 0 0 0.1277 -1.1673 -0.0969 N 0 0 0 0 0 0 2.3755 2.0124 0.0022 N 0 0 0 0 0 0 -3.1905 0.6303 -0.0867 C 0 0 0 0 0 0 -3.6513 -0.4291 -0.1169 N 0 0 0 0 0 0 -4.8301 2.9732 -0.0466 O 0 0 0 0 0 0 -0.3264 6.1345 -0.8085 H 0 0 0 0 0 0 -1.7267 6.7489 0.0755 H 0 0 0 0 0 0 -0.3440 6.0919 0.9565 H 0 0 0 0 0 0 -3.6021 5.2369 0.0203 H 0 0 0 0 0 0 2.7163 1.0613 -0.0174 H 0 0 0 0 0 0 3.0668 2.7478 0.0268 H 0 0 0 0 0 0 -5.1805 2.0923 -0.0713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 3 0 0 0 16 23 1 0 0 0 M END > ZINC01590046 > -12.0107 > 0.000166437 > 1 > ZINC01590046-170 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.6395 2.7025 -4.6622 C 0 0 0 0 0 0 -2.3306 2.2390 -3.4091 C 0 0 0 0 0 0 -1.1826 1.4624 -3.4885 N 0 0 0 0 0 0 -0.7855 1.4432 -4.8133 C 0 0 0 0 0 0 -1.6560 2.1952 -5.5550 C 0 0 0 0 0 0 -1.4068 2.3060 -7.0025 C 0 0 0 0 0 0 -2.1251 2.9580 -7.7580 O 0 0 0 0 0 0 -0.3305 1.6386 -7.4480 N 0 0 0 0 0 0 -0.1484 1.7046 -8.4322 H 0 0 0 0 0 0 0.4955 0.8915 -6.5991 C 0 0 0 0 0 0 0.3168 0.7659 -5.3168 N 0 0 0 0 0 0 1.5399 0.2856 -7.2570 N 0 0 0 0 0 0 -0.5285 0.7807 -2.3865 C 0 0 0 0 0 0 -0.7797 1.4870 -1.2130 O 0 0 0 0 0 0 -0.0394 1.0009 -0.1052 C 0 0 0 0 0 0 -0.4819 1.7631 1.1500 C 0 0 0 0 0 0 -1.6239 1.1460 1.7118 O 0 0 0 0 0 0 -3.4776 3.3349 -4.9156 H 0 0 0 0 0 0 -2.8172 2.3890 -2.4557 H 0 0 0 0 0 0 1.7346 0.3401 -8.2431 H 0 0 0 0 0 0 2.2035 -0.2818 -6.7511 H 0 0 0 0 0 0 0.5416 0.7438 -2.5978 H 0 0 0 0 0 0 -0.9252 -0.2335 -2.3251 H 0 0 0 0 0 0 -0.1646 -0.0756 0.0262 H 0 0 0 0 0 0 1.0204 1.1860 -0.2874 H 0 0 0 0 0 0 0.3130 1.7454 1.8965 H 0 0 0 0 0 0 -0.6825 2.8096 0.9155 H 0 0 0 0 0 0 -2.0289 1.7483 2.3168 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -28.3768 > 0.000122536 > 1 > ZINC01590997-171 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.0677 0.9947 -5.4611 C 0 0 0 0 0 0 -3.0222 0.0524 -4.4617 C 0 0 0 0 0 0 -1.8416 0.2038 -3.7437 N 0 0 0 0 0 0 -1.1773 1.2671 -4.3315 C 0 0 0 0 0 0 -1.8798 1.7728 -5.3776 C 0 0 0 0 0 0 -1.3084 2.9269 -6.1356 C 0 0 0 0 0 0 -1.9253 3.3719 -7.1016 O 0 0 0 0 0 0 -0.0863 3.4665 -5.6970 N 0 0 0 0 0 0 0.4797 1.4774 -3.1427 H 0 0 0 0 0 0 0.5072 2.9354 -4.6746 C 0 0 0 0 0 0 0.0283 1.8432 -3.9808 N 0 0 0 0 0 0 1.6816 3.4520 -4.1990 N 0 0 0 0 0 0 -1.4358 -0.6471 -2.6292 C 0 0 0 0 0 0 -0.3135 -0.1343 -1.9786 O 0 0 0 0 0 0 -0.5806 0.8829 -1.0220 C 0 0 0 0 0 0 0.7696 1.2968 -0.4256 C 0 0 0 0 0 0 1.5339 2.0071 -1.3864 O 0 0 0 0 0 0 -3.8604 1.1220 -6.1842 H 0 0 0 0 0 0 -3.7294 -0.7229 -4.2044 H 0 0 0 0 0 0 2.0986 4.2667 -4.6219 H 0 0 0 0 0 0 2.1040 3.1693 -3.3281 H 0 0 0 0 0 0 -1.1679 -1.6182 -3.0471 H 0 0 0 0 0 0 -2.2773 -0.7821 -1.9475 H 0 0 0 0 0 0 -1.0993 1.7380 -1.4585 H 0 0 0 0 0 0 -1.2205 0.4823 -0.2343 H 0 0 0 0 0 0 0.6098 1.9413 0.4401 H 0 0 0 0 0 0 1.3205 0.4210 -0.0787 H 0 0 0 0 0 0 2.3697 2.2092 -0.9872 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -50.8629 > 0.000102578 > 1 > ZINC01590997-172 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.6928 2.5598 -4.6356 C 0 0 0 0 0 0 -2.3080 2.0988 -3.4007 C 0 0 0 0 0 0 -1.1114 1.3951 -3.5026 N 0 0 0 0 0 0 -0.7068 1.3866 -4.8293 C 0 0 0 0 0 0 -1.6846 2.1153 -5.5554 C 0 0 0 0 0 0 -1.4319 2.2126 -6.9376 C 0 0 0 0 0 0 -2.2938 2.8832 -7.7511 O 0 0 0 0 0 0 -0.3326 1.6345 -7.4539 N 0 0 0 0 0 0 -3.0057 3.2472 -7.2526 H 0 0 0 0 0 0 0.4881 0.9889 -6.6414 C 0 0 0 0 0 0 0.4068 0.7909 -5.3372 N 0 0 0 0 0 0 1.5751 0.4403 -7.2368 N 0 0 0 0 0 0 -0.4068 0.7559 -2.4069 C 0 0 0 0 0 0 -0.7800 1.3761 -1.2171 O 0 0 0 0 0 0 -0.2287 0.7505 -0.0687 C 0 0 0 0 0 0 -0.7471 1.4760 1.1792 C 0 0 0 0 0 0 -2.0330 0.9929 1.5170 O 0 0 0 0 0 0 -3.5756 3.1378 -4.8652 H 0 0 0 0 0 0 -2.7852 2.2116 -2.4347 H 0 0 0 0 0 0 1.5616 0.3858 -8.2422 H 0 0 0 0 0 0 2.0916 -0.2476 -6.7158 H 0 0 0 0 0 0 0.6676 0.8559 -2.5771 H 0 0 0 0 0 0 -0.6769 -0.3016 -2.4079 H 0 0 0 0 0 0 -0.4719 -0.3131 -0.0300 H 0 0 0 0 0 0 0.8583 0.8350 -0.1127 H 0 0 0 0 0 0 -0.0813 1.2848 2.0218 H 0 0 0 0 0 0 -0.7677 2.5551 1.0206 H 0 0 0 0 0 0 -2.3863 1.5251 2.2135 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -100.047 > 6.78851e-05 > 1 > ZINC01590997-173 $$$$ ZINC01593725 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -2.5551 3.1765 -0.8524 C 0 0 0 0 0 0 -1.6979 2.5023 -1.9453 C 0 0 0 0 0 0 -0.4794 3.3793 -2.3002 C 0 0 0 0 0 0 -2.5632 2.2641 -3.2040 C 0 0 0 0 0 0 -3.0460 3.4793 -3.7366 O 0 0 0 0 0 0 -1.2274 1.1692 -1.5188 N 0 0 2 0 0 0 -0.5817 0.8041 0.0398 S 0 0 0 0 0 0 0.0332 -0.5239 -0.0846 O 0 0 0 0 0 0 0.2097 1.9571 0.4915 O 0 0 0 0 0 0 -2.0356 0.6546 1.0769 C 0 0 0 0 0 0 -2.1300 1.3945 2.2714 C 0 0 0 0 0 0 -3.2889 1.2897 3.0662 C 0 0 0 0 0 0 -4.3458 0.4475 2.6627 C 0 0 0 0 0 0 -4.2472 -0.2898 1.4646 C 0 0 0 0 0 0 -3.0892 -0.1852 0.6686 C 0 0 0 0 0 0 -5.4460 0.3498 3.4175 N 0 0 0 0 0 0 -1.9809 3.3885 0.0488 H 0 0 0 0 0 0 -2.9450 4.1348 -1.1974 H 0 0 0 0 0 0 -3.4142 2.5650 -0.5763 H 0 0 0 0 0 0 0.1353 2.9221 -3.0755 H 0 0 0 0 0 0 -0.7926 4.3559 -2.6713 H 0 0 0 0 0 0 0.1603 3.5650 -1.4383 H 0 0 0 0 0 0 -1.9892 1.7521 -3.9783 H 0 0 0 0 0 0 -3.4146 1.6234 -2.9665 H 0 0 0 0 0 0 -3.5855 3.2895 -4.4890 H 0 0 0 0 0 0 -0.6230 0.7375 -2.2150 H 0 0 0 0 0 0 -1.3161 2.0399 2.5676 H 0 0 0 0 0 0 -3.3560 1.8614 3.9804 H 0 0 0 0 0 0 -5.0521 -0.9360 1.1461 H 0 0 0 0 0 0 -2.9980 -0.7407 -0.2527 H 0 0 0 0 0 0 -6.1717 -0.3204 3.2068 H 0 0 0 0 0 0 -5.5014 0.7908 4.3246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 M END > ZINC01593725 > -24.355 > 0.000170703 > 1 > 6_R_7_2_26 > 6_R_7_2_26 > ZINC01593725-174 $$$$ ZINC01605705 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.1946 -2.9763 -0.5128 C 0 0 0 0 0 0 1.7450 -2.5084 -0.4451 C 0 0 0 0 0 0 0.8498 -3.3479 -0.5230 O 0 0 0 0 0 0 1.4923 -1.0468 -0.2863 C 0 0 0 0 0 0 0.1607 -0.5822 -0.2030 C 0 0 0 0 0 0 -0.1147 0.7906 -0.0516 C 0 0 0 0 0 0 0.9383 1.7277 0.0260 C 0 0 0 0 0 0 2.2686 1.2692 -0.0683 C 0 0 0 0 0 0 2.5456 -0.1041 -0.2191 C 0 0 0 0 0 0 0.7155 3.0514 0.1499 N 0 0 0 0 0 0 -0.1778 3.8313 0.8524 C 0 0 0 0 0 0 -1.1492 3.2315 1.5294 N 0 0 0 0 0 0 -1.9139 4.1004 2.1582 C 0 0 0 0 0 0 -1.8277 5.4174 2.1751 N 0 0 0 0 0 0 -0.8094 5.8372 1.4487 C 0 0 0 0 0 0 0.0695 5.1290 0.7643 N 0 0 0 0 0 0 -0.6390 7.1873 1.4023 N 0 0 0 0 0 0 -2.9324 3.5676 2.8879 N 0 0 0 0 0 0 3.6971 -2.5319 -1.3712 H 0 0 0 0 0 0 3.7258 -2.6988 0.3970 H 0 0 0 0 0 0 3.2329 -4.0606 -0.6157 H 0 0 0 0 0 0 -0.6627 -1.2810 -0.2554 H 0 0 0 0 0 0 -1.1439 1.1143 0.0033 H 0 0 0 0 0 0 3.0925 1.9663 -0.0181 H 0 0 0 0 0 0 3.5780 -0.4134 -0.2812 H 0 0 0 0 0 0 1.4465 3.6284 -0.2298 H 0 0 0 0 0 0 0.2415 7.5285 1.0552 H 0 0 0 0 0 0 -1.1417 7.7343 2.0813 H 0 0 0 0 0 0 -3.6619 4.1945 3.1832 H 0 0 0 0 0 0 -3.1550 2.6002 2.7225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01605705 > -211.792 > 8.60843e-05 > 1 > ZINC01605705-175 $$$$ ZINC01612609 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.4468 3.5592 0.2274 C 0 0 0 0 0 0 0.8551 3.8518 0.1135 N 0 0 0 0 0 0 1.7432 2.8543 -0.0610 C 0 0 0 0 0 0 1.2732 1.5247 -0.1187 C 0 0 0 0 0 0 -0.1199 1.3760 0.0154 C 0 0 0 0 0 0 -1.0436 2.3644 0.1934 N 0 0 0 0 0 0 -0.2643 0.0042 -0.0831 N 0 0 0 0 0 0 0.9464 -0.6141 -0.2494 N 0 0 0 0 0 0 1.8818 0.2905 -0.2801 N 0 0 0 0 0 0 -1.4853 -0.7875 -0.0062 C 0 0 1 0 0 0 -2.3343 -0.1060 0.0677 H 0 0 0 0 0 0 -1.6718 -1.7477 -1.2127 C 0 0 0 0 0 0 -1.6861 -3.1920 -0.6504 C 0 0 2 0 0 0 -2.6359 -3.6730 -0.8895 H 0 0 0 0 0 0 -1.6117 -2.9894 0.8411 C 0 0 0 0 0 0 -1.5028 -1.7083 1.1865 C 0 0 0 0 0 0 -0.5244 -4.0541 -1.1699 C 0 0 0 0 0 0 -0.6255 -5.3593 -0.6370 O 0 0 0 0 0 0 3.0318 3.1980 -0.1687 N 0 0 0 0 0 0 -1.1037 4.4061 0.3655 H 0 0 0 0 0 0 -2.6225 -1.5370 -1.7039 H 0 0 0 0 0 0 -0.9011 -1.6150 -1.9735 H 0 0 0 0 0 0 -1.6368 -3.8252 1.5262 H 0 0 0 0 0 0 -1.4289 -1.3412 2.1999 H 0 0 0 0 0 0 -0.5499 -4.1119 -2.2591 H 0 0 0 0 0 0 0.4359 -3.6162 -0.8905 H 0 0 0 0 0 0 0.1215 -5.8638 -0.9233 H 0 0 0 0 0 0 3.7452 2.4918 -0.2823 H 0 0 0 0 0 0 3.3199 4.1614 -0.1017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01612609 > 10_S_7_16_12_11 > 13_R_17_15_12_14 > -3.65903 > 0.000147432 > 1 > 10_S_7_16_12_11 > 13_R_17_15_12_14 > 10_S_7_16_12_11 > 13_R_17_15_12_14 > ZINC01612609-176 $$$$ ZINC01621066 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.0324 3.9622 4.4812 C 0 0 0 0 0 0 1.9257 4.2852 3.4743 C 0 0 1 0 0 0 1.3447 5.1329 3.8437 H 0 0 0 0 0 0 2.4657 4.6049 2.0756 C 0 0 0 0 0 0 1.3258 4.7781 1.1830 N 0 0 1 0 0 0 1.3906 4.0836 -0.3779 S 0 0 0 0 0 0 2.7061 4.4167 -0.9433 O 0 0 0 0 0 0 0.1463 4.4606 -1.0607 O 0 0 0 0 0 0 1.3330 2.3287 -0.0221 C 0 0 0 0 0 0 0.1385 1.7619 0.4613 C 0 0 0 0 0 0 0.0976 0.3911 0.7843 C 0 0 0 0 0 0 1.2494 -0.4054 0.6185 C 0 0 0 0 0 0 2.4420 0.1656 0.1284 C 0 0 0 0 0 0 2.4850 1.5368 -0.1930 C 0 0 0 0 0 0 1.2123 -1.7048 0.9324 N 0 0 0 0 0 0 1.0623 3.1695 3.3630 O 0 0 0 0 0 0 3.7034 4.8130 4.6051 H 0 0 0 0 0 0 2.6143 3.7316 5.4619 H 0 0 0 0 0 0 3.6344 3.1102 4.1642 H 0 0 0 0 0 0 3.1138 3.8066 1.7110 H 0 0 0 0 0 0 3.0605 5.5195 2.0772 H 0 0 0 0 0 0 0.4659 4.4891 1.6525 H 0 0 0 0 0 0 -0.7353 2.3844 0.5866 H 0 0 0 0 0 0 -0.8210 -0.0358 1.1605 H 0 0 0 0 0 0 3.3295 -0.4366 -0.0029 H 0 0 0 0 0 0 3.3942 1.9851 -0.5663 H 0 0 0 0 0 0 0.3309 -2.1596 1.1258 H 0 0 0 0 0 0 1.9636 -2.3216 0.6569 H 0 0 0 0 0 0 1.5746 2.3992 3.1625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC01621066 > 2_S_16_4_1_3 > -35.0012 > 7.17704e-05 > 1 > 2_S_16_4_1_3 > 5_S_6_4_22 > 2_S_16_4_1_3 > 5_S_6_4_22 > ZINC01621066-177 $$$$ ZINC01630252 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.1903 4.9316 2.9444 C 0 0 0 0 0 0 3.9846 4.4286 2.5290 C 0 0 0 0 0 0 3.4028 5.3283 1.6432 N 0 0 0 0 0 0 4.2784 6.3906 1.5009 C 0 0 0 0 0 0 5.3772 6.1788 2.2889 C 0 0 0 0 0 0 6.4349 7.2048 2.2850 C 0 0 0 0 0 0 7.4606 7.1117 2.9570 O 0 0 0 0 0 0 6.2023 8.2598 1.4880 N 0 0 0 0 0 0 6.9133 8.9671 1.4745 H 0 0 0 0 0 0 5.0397 8.3762 0.7162 C 0 0 0 0 0 0 4.0810 7.4978 0.6882 N 0 0 0 0 0 0 4.9988 9.5306 -0.0298 N 0 0 0 0 0 0 2.1294 5.1591 0.9569 C 0 0 1 0 0 0 1.7843 6.1305 0.6002 H 0 0 0 0 0 0 2.2275 4.1514 -0.2156 C 0 0 0 0 0 0 1.1134 3.0946 -0.0052 C 0 0 2 0 0 0 0.3439 3.2138 -0.7696 H 0 0 0 0 0 0 0.5123 3.4769 1.3232 C 0 0 0 0 0 0 1.0540 4.5792 1.8374 C 0 0 0 0 0 0 1.6384 1.6504 -0.0186 C 0 0 0 0 0 0 0.5637 0.7505 0.1617 O 0 0 0 0 0 0 5.8706 4.4594 3.6379 H 0 0 0 0 0 0 3.4816 3.5070 2.7841 H 0 0 0 0 0 0 4.2072 9.7249 -0.6249 H 0 0 0 0 0 0 5.7012 10.2509 -0.0537 H 0 0 0 0 0 0 3.2118 3.6811 -0.2386 H 0 0 0 0 0 0 2.1073 4.6623 -1.1712 H 0 0 0 0 0 0 -0.2772 2.8943 1.7762 H 0 0 0 0 0 0 0.7761 5.0367 2.7754 H 0 0 0 0 0 0 2.3779 1.5003 0.7700 H 0 0 0 0 0 0 2.1287 1.4345 -0.9691 H 0 0 0 0 0 0 0.9001 -0.1334 0.1554 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01630252 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > -16.4804 > 8.00099e-05 > 1 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > ZINC01630252-178 $$$$ ZINC01630252 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.2191 4.9558 2.9568 C 0 0 0 0 0 0 4.0132 4.4339 2.5547 C 0 0 0 0 0 0 3.4158 5.3136 1.6575 N 0 0 0 0 0 0 4.2970 6.3690 1.5137 C 0 0 0 0 0 0 5.4009 6.1973 2.2857 C 0 0 0 0 0 0 6.4652 7.2447 2.2603 C 0 0 0 0 0 0 7.4675 7.1003 2.9567 O 0 0 0 0 0 0 6.2706 8.3611 1.4280 N 0 0 0 0 0 0 3.3534 7.5858 0.1577 H 0 0 0 0 0 0 5.1896 8.4465 0.7208 C 0 0 0 0 0 0 4.1818 7.4975 0.7196 N 0 0 0 0 0 0 4.9877 9.5302 -0.0948 N 0 0 0 0 0 0 2.1420 5.1238 0.9791 C 0 0 1 0 0 0 1.7794 6.0884 0.6231 H 0 0 0 0 0 0 2.2458 4.1121 -0.1901 C 0 0 0 0 0 0 1.0996 3.0859 -0.0052 C 0 0 2 0 0 0 0.3276 3.2562 -0.7576 H 0 0 0 0 0 0 0.5200 3.4467 1.3386 C 0 0 0 0 0 0 1.0764 4.5352 1.8659 C 0 0 0 0 0 0 1.5709 1.6243 -0.0716 C 0 0 0 0 0 0 0.4610 0.7654 0.0882 O 0 0 0 0 0 0 5.9101 4.5026 3.6530 H 0 0 0 0 0 0 3.5247 3.5095 2.8295 H 0 0 0 0 0 0 4.1935 9.7132 -0.6836 H 0 0 0 0 0 0 5.6883 10.2569 -0.1349 H 0 0 0 0 0 0 3.2136 3.6076 -0.1753 H 0 0 0 0 0 0 2.1730 4.6143 -1.1551 H 0 0 0 0 0 0 -0.2681 2.8609 1.7910 H 0 0 0 0 0 0 0.8114 4.9742 2.8171 H 0 0 0 0 0 0 2.3087 1.4172 0.7058 H 0 0 0 0 0 0 2.0447 1.4204 -1.0331 H 0 0 0 0 0 0 0.7571 -0.1324 0.0457 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01630252 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > -25.418 > 7.0612e-05 > 1 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > ZINC01630252-179 $$$$ ZINC01630252 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.2050 4.9136 2.8971 C 0 0 0 0 0 0 3.9987 4.4414 2.4452 C 0 0 0 0 0 0 3.4263 5.3498 1.5571 N 0 0 0 0 0 0 4.2848 6.4340 1.4114 C 0 0 0 0 0 0 5.4027 6.1780 2.2484 C 0 0 0 0 0 0 6.3868 7.1859 2.2335 C 0 0 0 0 0 0 7.5085 7.0666 2.9966 O 0 0 0 0 0 0 6.2142 8.2719 1.4597 N 0 0 0 0 0 0 7.4993 6.2583 3.4802 H 0 0 0 0 0 0 5.1172 8.3615 0.7259 C 0 0 0 0 0 0 4.0969 7.5287 0.6252 N 0 0 0 0 0 0 5.0207 9.4796 -0.0339 N 0 0 0 0 0 0 2.1534 5.1685 0.8717 C 0 0 1 0 0 0 1.8243 6.1285 0.4696 H 0 0 0 0 0 0 2.2364 4.1091 -0.2578 C 0 0 0 0 0 0 1.1146 3.0724 0.0035 C 0 0 2 0 0 0 0.3440 3.1647 -0.7636 H 0 0 0 0 0 0 0.5173 3.5225 1.3118 C 0 0 0 0 0 0 1.0665 4.6435 1.7740 C 0 0 0 0 0 0 1.6230 1.6224 0.0504 C 0 0 0 0 0 0 0.5442 0.7454 0.3031 O 0 0 0 0 0 0 5.8725 4.4304 3.5952 H 0 0 0 0 0 0 3.4848 3.5194 2.6848 H 0 0 0 0 0 0 4.1176 9.6999 -0.4183 H 0 0 0 0 0 0 5.6600 10.2281 0.1771 H 0 0 0 0 0 0 3.2155 3.6279 -0.2766 H 0 0 0 0 0 0 2.1070 4.5795 -1.2335 H 0 0 0 0 0 0 -0.2847 2.9737 1.7853 H 0 0 0 0 0 0 0.7779 5.1499 2.6840 H 0 0 0 0 0 0 2.3805 1.5008 0.8263 H 0 0 0 0 0 0 2.0855 1.3545 -0.9009 H 0 0 0 0 0 0 0.8574 -0.1466 0.2718 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01630252 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > -84.0778 > 4.86701e-05 > 1 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > ZINC01630252-180 $$$$ ZINC01631656 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.8580 3.4765 -0.0805 C 0 0 0 0 0 0 1.4808 3.4061 -0.0724 C 0 0 0 0 0 0 1.1761 2.0131 -0.0182 C 0 0 0 0 0 0 2.3285 1.3039 0.0079 C 0 0 0 0 0 0 3.3740 2.1870 -0.0294 N 0 0 0 0 0 0 4.3475 1.9149 -0.0240 H 0 0 0 0 0 0 2.3684 -0.1557 0.0634 C 0 0 0 0 0 0 3.4147 -0.7994 0.0880 O 0 0 0 0 0 0 1.1373 -0.7030 0.0838 N 0 0 0 0 0 0 1.0875 -1.7064 0.1208 H 0 0 0 0 0 0 -0.0528 0.0630 0.0551 C 0 0 0 0 0 0 -0.0748 1.3705 0.0067 N 0 0 0 0 0 0 0.5095 4.5567 -0.1235 C 0 0 0 0 0 0 1.1667 5.8071 0.0190 O 0 0 0 0 0 0 0.2650 6.9009 -0.0043 C 0 0 0 0 0 0 1.0691 8.2031 0.0957 C 0 0 0 0 0 0 1.5000 8.6081 -1.1891 O 0 0 0 0 0 0 3.5069 4.3402 -0.1201 H 0 0 0 0 0 0 -0.9620 -0.5397 0.0773 H 0 0 0 0 0 0 -0.0223 4.5161 -1.0751 H 0 0 0 0 0 0 -0.2255 4.4225 0.6715 H 0 0 0 0 0 0 -0.3588 6.8926 -0.9001 H 0 0 0 0 0 0 -0.4006 6.8199 0.8564 H 0 0 0 0 0 0 0.4426 8.9959 0.5062 H 0 0 0 0 0 0 1.9189 8.0814 0.7690 H 0 0 0 0 0 0 2.1727 9.2644 -1.0925 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC01631656 > -5.48265 > 0.000108154 > 1 > ZINC01631656-181 $$$$ ZINC01631656 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.8337 3.4795 -0.0215 C 0 0 0 0 0 0 1.4560 3.4132 -0.0335 C 0 0 0 0 0 0 1.1664 2.0167 -0.0073 C 0 0 0 0 0 0 2.3077 1.2977 0.0242 C 0 0 0 0 0 0 3.3508 2.1880 0.0153 N 0 0 0 0 0 0 4.3265 1.9252 0.0297 H 0 0 0 0 0 0 2.3449 -0.1824 0.0586 C 0 0 0 0 0 0 3.4271 -0.7663 0.0868 O 0 0 0 0 0 0 1.0852 -0.8132 0.0562 N 0 0 0 0 0 0 -0.8402 1.8680 -0.0394 H 0 0 0 0 0 0 0.0075 -0.0696 0.0235 C 0 0 0 0 0 0 0.0119 1.3306 -0.0081 N 0 0 0 0 0 0 0.4918 4.5709 -0.0747 C 0 0 0 0 0 0 1.1603 5.8167 0.0424 O 0 0 0 0 0 0 0.2696 6.9203 0.0359 C 0 0 0 0 0 0 1.0911 8.2152 0.0557 C 0 0 0 0 0 0 1.4665 8.5655 -1.2619 O 0 0 0 0 0 0 3.4854 4.3421 -0.0377 H 0 0 0 0 0 0 -0.9879 -0.5172 0.0188 H 0 0 0 0 0 0 -0.0595 4.5278 -1.0151 H 0 0 0 0 0 0 -0.2266 4.4514 0.7376 H 0 0 0 0 0 0 -0.4002 6.8965 -0.8259 H 0 0 0 0 0 0 -0.3511 6.8697 0.9317 H 0 0 0 0 0 0 0.4917 9.0300 0.4638 H 0 0 0 0 0 0 1.9694 8.1079 0.6939 H 0 0 0 0 0 0 2.1235 9.2437 -1.2232 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC01631656 > 5.1557 > 9.89315e-05 > 1 > ZINC01631656-182 $$$$ ZINC01631656 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.8111 3.5023 -0.1616 C 0 0 0 0 0 0 1.4440 3.4041 -0.0940 C 0 0 0 0 0 0 1.1246 2.0036 0.0030 C 0 0 0 0 0 0 2.3549 1.2902 -0.0027 C 0 0 0 0 0 0 3.3627 2.2323 -0.1029 N 0 0 0 0 0 0 4.3579 2.0707 -0.1340 H 0 0 0 0 0 0 2.3051 -0.1036 0.0857 C 0 0 0 0 0 0 3.4434 -0.8500 0.0839 O 0 0 0 0 0 0 1.1197 -0.7128 0.1717 N 0 0 0 0 0 0 4.2131 -0.3195 -0.0103 H 0 0 0 0 0 0 0.0313 0.0546 0.1671 C 0 0 0 0 0 0 -0.0540 1.3850 0.0878 N 0 0 0 0 0 0 0.4768 4.5432 -0.1376 C 0 0 0 0 0 0 1.1438 5.7861 0.0283 O 0 0 0 0 0 0 0.2638 6.8957 -0.0582 C 0 0 0 0 0 0 1.0742 8.1840 0.1304 C 0 0 0 0 0 0 1.6759 8.5639 -1.0922 O 0 0 0 0 0 0 3.4203 4.3935 -0.2473 H 0 0 0 0 0 0 -0.9099 -0.4707 0.2372 H 0 0 0 0 0 0 -0.0547 4.5334 -1.0906 H 0 0 0 0 0 0 -0.2745 4.4218 0.6444 H 0 0 0 0 0 0 -0.2772 6.9079 -1.0062 H 0 0 0 0 0 0 -0.4776 6.8167 0.7385 H 0 0 0 0 0 0 0.4132 8.9920 0.4465 H 0 0 0 0 0 0 1.8269 8.0581 0.9099 H 0 0 0 0 0 0 2.2501 9.2978 -0.9357 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC01631656 > -67.3743 > 0.000130973 > 1 > ZINC01631656-183 $$$$ ZINC01635781 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -1.7396 0.7084 0.2513 C 0 0 0 0 0 0 -0.2293 0.6847 0.1263 C 0 0 0 0 0 0 0.4040 -0.3362 -0.6048 C 0 0 0 0 0 0 1.8082 -0.3693 -0.7353 C 0 0 0 0 0 0 2.6022 0.6422 -0.1105 C 0 0 0 0 0 0 1.9576 1.6574 0.6431 C 0 0 0 0 0 0 0.5501 1.6767 0.7475 C 0 0 0 0 0 0 2.7139 2.7052 1.3346 N 0 3 0 0 0 0 2.4575 3.8672 1.0429 O 0 0 0 0 0 0 3.4814 2.3671 2.2310 O 0 5 0 0 0 0 4.4155 0.7170 -0.2939 S 0 0 0 0 0 0 4.8886 -0.3021 -1.2426 O 0 0 0 0 0 0 4.8177 2.1180 -0.4724 O 0 0 0 0 0 0 5.0118 0.2433 1.2295 N 0 0 0 0 0 0 2.3192 -1.3817 -1.4590 N 0 0 0 0 0 0 -2.0605 0.0746 1.0785 H 0 0 0 0 0 0 -2.1043 1.7200 0.4335 H 0 0 0 0 0 0 -2.2108 0.3435 -0.6621 H 0 0 0 0 0 0 -0.2010 -1.1007 -1.0721 H 0 0 0 0 0 0 0.0765 2.4634 1.3185 H 0 0 0 0 0 0 4.8241 0.9918 1.9004 H 0 0 0 0 0 0 6.0134 0.0848 1.1469 H 0 0 0 0 0 0 1.7451 -1.9841 -2.0305 H 0 0 0 0 0 0 3.3183 -1.3897 -1.6690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01635781 > 4.35873 > 0.000219709 > 1 > ZINC01635781-184 $$$$ ZINC01641606 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.1121 -0.1676 -0.1872 C 0 0 0 0 0 0 0.0347 1.3723 -0.0791 C 0 0 0 0 0 0 -0.6819 1.9672 1.1794 C 0 0 2 0 0 0 0.0438 1.4847 2.4711 C 0 0 0 0 0 0 1.2614 1.6289 2.5840 O 0 0 0 0 0 0 -0.6476 0.9240 3.4718 N 0 0 0 0 0 0 -1.9557 0.6351 3.4610 C 0 0 0 0 0 0 -2.4995 0.1292 4.4338 O 0 0 0 0 0 0 -2.6453 0.9028 2.3442 N 0 0 0 0 0 0 -2.1549 1.4614 1.2301 C 0 0 0 0 0 0 -2.8829 1.5850 0.2448 O 0 0 0 0 0 0 -0.7062 3.5197 1.1932 C 0 0 0 0 0 0 -0.1259 4.2891 0.1507 C 0 0 0 0 0 0 -0.1572 5.6964 0.1799 C 0 0 0 0 0 0 -0.7691 6.3700 1.2513 C 0 0 0 0 0 0 -1.3504 5.6295 2.2949 C 0 0 0 0 0 0 -1.3189 4.2228 2.2654 C 0 0 0 0 0 0 -0.7982 7.7083 1.2776 N 0 0 0 0 0 0 0.6314 -0.4563 -1.1018 H 0 0 0 0 0 0 0.6619 -0.6102 0.6440 H 0 0 0 0 0 0 -0.8765 -0.6264 -0.2244 H 0 0 0 0 0 0 1.0560 1.7535 -0.1217 H 0 0 0 0 0 0 -0.4625 1.7375 -0.9788 H 0 0 0 0 0 0 -0.1294 0.6797 4.3005 H 0 0 0 0 0 0 -3.6186 0.6427 2.3310 H 0 0 0 0 0 0 0.3573 3.8290 -0.6966 H 0 0 0 0 0 0 0.2941 6.2505 -0.6301 H 0 0 0 0 0 0 -1.8246 6.1316 3.1255 H 0 0 0 0 0 0 -1.7775 3.6943 3.0877 H 0 0 0 0 0 0 -1.2314 8.2168 2.0344 H 0 0 0 0 0 0 -0.3881 8.2622 0.5397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01641606 > -26.7267 > 0.000169335 > 1 > 3_ANS_2_4_10_12 > 3_ANS_2_4_10_12 > ZINC01641606-185 $$$$ ZINC01645775 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -3.5867 2.9539 0.0365 C 0 0 0 0 0 0 -2.3532 3.7410 0.0355 C 0 0 0 0 0 0 -2.3108 4.9694 0.0425 O 0 0 0 0 0 0 -1.2166 3.0120 0.0262 N 0 0 0 0 0 0 -0.3624 3.5401 0.0254 H 0 0 0 0 0 0 -1.1972 1.6166 0.0180 C 0 0 0 0 0 0 -2.2925 0.9285 0.0190 N 0 0 0 0 0 0 -3.5209 1.6022 0.0284 C 0 0 0 0 0 0 -4.6319 0.7722 0.0285 N 0 0 0 0 0 0 -4.6288 -0.6824 0.0205 C 0 0 0 0 0 0 -6.0510 -1.2578 0.0255 C 0 0 0 0 0 0 -6.0578 -2.7915 0.0171 C 0 0 0 0 0 0 -7.3933 -3.2527 0.0221 O 0 0 0 0 0 0 0.0640 1.0661 0.0091 N 0 0 0 0 0 0 -4.5358 3.4683 0.0438 H 0 0 0 0 0 0 -5.5451 1.2049 0.0351 H 0 0 0 0 0 0 -4.0866 -1.0270 -0.8612 H 0 0 0 0 0 0 -4.0765 -1.0367 0.8920 H 0 0 0 0 0 0 -6.5871 -0.9001 0.9057 H 0 0 0 0 0 0 -6.5972 -0.8905 -0.8444 H 0 0 0 0 0 0 -5.5457 -3.1721 -0.8680 H 0 0 0 0 0 0 -5.5357 -3.1818 0.8921 H 0 0 0 0 0 0 -7.3957 -4.1989 0.0169 H 0 0 0 0 0 0 0.1905 0.0648 0.0027 H 0 0 0 0 0 0 0.9336 1.5741 0.0082 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 M END > ZINC01645775 > -19.5371 > 0.000173215 > 1 > ZINC01645775-186 $$$$ ZINC01645777 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.1890 3.2601 -1.6069 C 0 0 0 0 0 0 -5.7082 4.5961 -1.2522 C 0 0 0 0 0 0 -6.2726 5.6434 -1.5609 O 0 0 0 0 0 0 -4.5638 4.6146 -0.5357 N 0 0 0 0 0 0 -4.2209 5.5252 -0.2868 H 0 0 0 0 0 0 -3.8788 3.4611 -0.1515 C 0 0 0 0 0 0 -4.3153 2.2855 -0.4653 N 0 0 0 0 0 0 -5.4933 2.1681 -1.2126 C 0 0 0 0 0 0 -5.8731 0.8646 -1.5019 N 0 0 0 0 0 0 -5.1996 -0.3782 -1.1383 C 0 0 0 0 0 0 -5.9455 -1.1292 -0.0453 C 0 0 0 0 0 0 -6.1132 -2.6308 -0.1593 C 0 0 0 0 0 0 -7.3016 -1.7289 -0.3615 C 0 0 0 0 0 0 -5.6799 -0.5361 1.3312 C 0 0 0 0 0 0 -4.4409 -1.0008 1.8328 O 0 0 0 0 0 0 -2.7315 3.6929 0.5716 N 0 0 0 0 0 0 -7.0974 3.1674 -2.1826 H 0 0 0 0 0 0 -6.7093 0.7360 -2.0532 H 0 0 0 0 0 0 -5.1414 -1.0044 -2.0285 H 0 0 0 0 0 0 -4.1700 -0.2061 -0.8214 H 0 0 0 0 0 0 -5.6940 -3.1219 -1.0349 H 0 0 0 0 0 0 -6.0654 -3.2085 0.7619 H 0 0 0 0 0 0 -8.0595 -1.7146 0.4191 H 0 0 0 0 0 0 -7.6794 -1.6199 -1.3759 H 0 0 0 0 0 0 -5.6837 0.5535 1.2775 H 0 0 0 0 0 0 -6.4729 -0.8259 2.0214 H 0 0 0 0 0 0 -4.2296 -0.5073 2.6104 H 0 0 0 0 0 0 -2.1519 2.9234 0.8744 H 0 0 0 0 0 0 -2.3504 4.5935 0.8117 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC01645777 > -7.14845 > 0.000204807 > 1 > ZINC01645777-187 $$$$ ZINC01650290 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.3189 1.5888 1.8079 C 0 0 0 0 0 0 3.7534 1.8299 3.1255 C 0 0 0 0 0 0 3.8838 0.7605 4.0328 C 0 0 0 0 0 0 3.5805 -0.5511 3.6188 C 0 0 0 0 0 0 3.1468 -0.7924 2.3011 C 0 0 0 0 0 0 3.0081 0.2770 1.3914 C 0 0 0 0 0 0 2.5238 0.0194 -0.0272 C 0 0 0 0 0 0 1.2178 -0.7694 -0.1173 C 0 0 0 0 0 0 0.0304 -0.2733 0.3422 C 0 0 0 0 0 0 -1.1431 -0.9871 0.2156 N 0 0 0 0 0 0 -2.0389 -0.6375 0.5187 H 0 0 0 0 0 0 -1.1802 -2.2429 -0.3780 C 0 0 0 0 0 0 -2.2284 -2.8666 -0.4870 O 0 0 0 0 0 0 0.0222 -2.7487 -0.8390 N 0 0 0 0 0 0 0.0107 -3.6585 -1.2715 H 0 0 0 0 0 0 1.2498 -2.0973 -0.7567 C 0 0 0 0 0 0 2.2466 -2.6612 -1.2059 O 0 0 0 0 0 0 -0.0608 0.9622 0.9592 N 0 0 0 0 0 0 4.2959 0.9903 5.2858 N 0 0 0 0 0 0 3.2289 2.4185 1.1217 H 0 0 0 0 0 0 3.9852 2.8401 3.4297 H 0 0 0 0 0 0 3.6767 -1.3813 4.3031 H 0 0 0 0 0 0 2.9209 -1.8035 1.9938 H 0 0 0 0 0 0 3.3249 -0.4842 -0.5693 H 0 0 0 0 0 0 2.3729 0.9665 -0.5456 H 0 0 0 0 0 0 0.8069 1.3651 1.2965 H 0 0 0 0 0 0 -0.8483 1.1929 1.5461 H 0 0 0 0 0 0 4.5536 0.2193 5.8846 H 0 0 0 0 0 0 4.6845 1.8870 5.5386 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01650290 > -18.2402 > 0.000108037 > 1 > ZINC01650290-188 $$$$ ZINC01650295 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0654 -1.1681 -0.6829 C 0 0 0 0 0 0 -0.3292 -0.5676 -0.5714 C 0 0 0 0 0 0 -1.3020 -1.2421 -0.8970 O 0 0 0 0 0 0 -0.3890 0.7017 -0.1342 N 0 0 0 0 0 0 -1.5369 1.5099 0.0860 C 0 0 0 0 0 0 -1.3707 2.9098 0.0425 C 0 0 0 0 0 0 -2.4626 3.7685 0.2732 C 0 0 0 0 0 0 -3.7367 3.2401 0.5708 C 0 0 0 0 0 0 -3.9019 1.8385 0.6274 C 0 0 0 0 0 0 -2.8121 0.9798 0.3912 C 0 0 0 0 0 0 -4.7691 4.0855 0.7671 N 0 0 0 0 0 0 -5.8437 4.0734 1.6466 C 0 0 0 0 0 0 -6.6838 5.1719 1.5020 N 0 0 0 0 0 0 -6.5280 5.8798 0.8072 H 0 0 0 0 0 0 -7.7712 5.3267 2.2731 C 0 0 0 0 0 0 -8.5158 6.2942 2.1491 O 0 0 0 0 0 0 -7.9847 4.3592 3.1797 N 0 0 0 0 0 0 -8.7964 4.4527 3.7710 H 0 0 0 0 0 0 -7.2020 3.2724 3.3556 C 0 0 0 0 0 0 -7.4945 2.4458 4.2146 O 0 0 0 0 0 0 -6.0800 3.1529 2.5296 N 0 0 0 0 0 0 1.5724 -1.1441 0.2816 H 0 0 0 0 0 0 1.0044 -2.2076 -1.0073 H 0 0 0 0 0 0 1.6619 -0.6201 -1.4120 H 0 0 0 0 0 0 0.4995 1.1520 0.0113 H 0 0 0 0 0 0 -0.4039 3.3387 -0.1765 H 0 0 0 0 0 0 -2.3008 4.8356 0.2287 H 0 0 0 0 0 0 -4.8651 1.4057 0.8607 H 0 0 0 0 0 0 -2.9756 -0.0859 0.4596 H 0 0 0 0 0 0 -4.6113 4.9323 0.2527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC01650295 > -89.8533 > 7.70164e-05 > 1 > ZINC01650295-189 $$$$ ZINC01653011 3D Structure written by MMmdl. 22 23 0 0 1 0 999 V2000 -0.7909 3.6142 -0.0190 C 0 0 0 0 0 0 -1.1533 2.2366 -0.0091 C 0 0 0 0 0 0 0.0341 1.5597 0.0201 C 0 0 0 0 0 0 1.1013 2.4024 0.0295 O 0 0 0 0 0 0 0.5800 3.6678 0.0054 C 0 0 0 0 0 0 1.5149 4.7937 0.0087 C 0 0 0 0 0 0 0.9666 6.0076 -0.0182 N 0 0 0 0 0 0 1.8754 6.9567 -0.0225 C 0 0 0 0 0 0 3.1877 6.8465 0.0081 N 0 0 0 0 0 0 3.5613 5.5830 0.0406 C 0 0 0 0 0 0 2.8139 4.5039 0.0372 N 0 0 0 0 0 0 4.9012 5.3627 0.0829 N 0 0 0 0 0 0 1.3907 8.2256 -0.0632 N 0 0 0 0 0 0 0.1715 0.1328 0.0386 N 0 3 0 0 0 0 -0.8498 -0.5482 0.0319 O 0 0 0 0 0 0 1.3044 -0.3344 0.0596 O 0 5 0 0 0 0 -1.4385 4.4788 -0.0416 H 0 0 0 0 0 0 -2.1392 1.7944 -0.0219 H 0 0 0 0 0 0 5.2154 4.4276 -0.1172 H 0 0 0 0 0 0 5.4993 6.1382 -0.1479 H 0 0 0 0 0 0 2.0361 8.9648 0.1606 H 0 0 0 0 0 0 0.4155 8.3508 0.1490 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC01653011 > -204.386 > 0.000203131 > 1 > ZINC01653011-190 $$$$ ZINC01655445 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -0.1597 1.5002 0.5707 C 0 0 0 0 0 0 -0.1986 -0.1499 -0.1926 S 0 0 0 0 0 0 0.4152 -1.1254 0.7162 O 0 0 0 0 0 0 -1.5274 -0.3716 -0.7735 O 0 0 0 0 0 0 0.8582 0.0110 -1.5419 N 0 0 0 0 0 0 2.1858 0.2285 -1.6005 C 0 0 0 0 0 0 3.0046 0.2470 -0.4494 C 0 0 0 0 0 0 4.3896 0.4682 -0.5652 C 0 0 0 0 0 0 4.9692 0.6816 -1.8301 C 0 0 0 0 0 0 4.1598 0.6827 -2.9898 C 0 0 0 0 0 0 2.7747 0.4405 -2.8641 C 0 0 0 0 0 0 4.7517 0.8884 -4.3537 C 0 0 0 0 0 0 4.2478 0.3746 -5.3518 O 0 0 0 0 0 0 5.8041 1.7153 -4.4164 N 0 0 0 0 0 0 6.4210 1.9929 -5.6357 N 0 0 0 0 0 0 0.8510 1.7251 0.9000 H 0 0 0 0 0 0 -0.4978 2.2346 -0.1563 H 0 0 0 0 0 0 -0.8326 1.4916 1.4258 H 0 0 0 0 0 0 0.4051 -0.1996 -2.4176 H 0 0 0 0 0 0 2.5931 0.0680 0.5325 H 0 0 0 0 0 0 5.0090 0.4590 0.3202 H 0 0 0 0 0 0 6.0382 0.8248 -1.8980 H 0 0 0 0 0 0 2.1655 0.4218 -3.7577 H 0 0 0 0 0 0 6.1605 2.1499 -3.5784 H 0 0 0 0 0 0 6.2793 1.1856 -6.2446 H 0 0 0 0 0 0 5.9436 2.7775 -6.0762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC01655445 > -49.5711 > 7.49762e-05 > 1 > ZINC01655445-191 $$$$ ZINC01656343 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -0.1053 5.5703 1.4596 C 0 0 0 0 0 0 -1.4023 5.0270 1.3939 C 0 0 0 0 0 0 -1.5804 3.6320 1.3272 C 0 0 0 0 0 0 -0.4621 2.7713 1.3258 C 0 0 0 0 0 0 0.8377 3.3220 1.3919 C 0 0 0 0 0 0 1.0147 4.7174 1.4586 C 0 0 0 0 0 0 -0.6656 1.2582 1.2533 C 0 0 0 0 0 0 -0.0484 0.6690 -0.0361 C 0 0 0 0 0 0 -0.7987 1.1020 -1.2969 C 0 0 0 0 0 0 -1.8054 0.4932 -1.6550 O 0 0 0 0 0 0 -0.3060 2.1451 -1.9775 N 0 0 0 0 0 0 -0.9326 2.5834 -3.1408 N 0 0 0 0 0 0 -0.1298 0.5572 2.5230 C 0 0 0 0 0 0 -0.9599 0.8802 3.7666 C 0 0 0 0 0 0 -1.9814 0.2400 4.0095 O 0 0 0 0 0 0 -0.5189 1.8640 4.5613 N 0 0 0 0 0 0 -1.2194 2.2008 5.7162 N 0 0 0 0 0 0 0.0294 6.6413 1.5107 H 0 0 0 0 0 0 -2.2630 5.6806 1.3946 H 0 0 0 0 0 0 -2.5818 3.2269 1.2771 H 0 0 0 0 0 0 1.7066 2.6799 1.3919 H 0 0 0 0 0 0 2.0098 5.1360 1.5090 H 0 0 0 0 0 0 -1.7407 1.0641 1.2106 H 0 0 0 0 0 0 -0.1065 -0.4195 -0.0016 H 0 0 0 0 0 0 1.0109 0.9104 -0.1219 H 0 0 0 0 0 0 0.4971 2.6551 -1.6376 H 0 0 0 0 0 0 -1.4838 1.8031 -3.5017 H 0 0 0 0 0 0 -1.5915 3.3221 -2.9015 H 0 0 0 0 0 0 -0.1822 -0.5241 2.3899 H 0 0 0 0 0 0 0.9211 0.7875 2.6968 H 0 0 0 0 0 0 0.2988 2.4038 4.3153 H 0 0 0 0 0 0 -1.8683 2.9552 5.4995 H 0 0 0 0 0 0 -1.7854 1.3913 5.9754 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC01656343 > 0.697609 > 0.000213351 > 1 > ZINC01656343-192 $$$$ ZINC01658920 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -3.5188 1.6964 0.0716 C 0 0 0 0 0 0 -2.3797 0.9940 0.1209 N 0 0 0 0 0 0 -1.1975 1.6444 0.1347 C 0 0 0 0 0 0 -1.1921 3.0585 0.0965 C 0 0 0 0 0 0 -2.4790 3.6633 0.0460 C 0 0 0 0 0 0 -3.6798 3.0240 0.0314 N 0 0 0 0 0 0 -2.2370 5.0174 0.0157 N 0 0 0 0 0 0 -2.9615 5.7153 -0.0224 H 0 0 0 0 0 0 -0.8717 5.1381 0.0487 C 0 0 0 0 0 0 -0.1911 4.0251 0.0969 N 0 0 0 0 0 0 -0.2197 6.3964 0.0319 C 0 0 0 0 0 0 0.3446 7.4795 0.0176 C 0 0 0 0 0 0 1.0404 8.7767 0.0009 C 0 0 0 0 0 0 2.5679 8.6446 0.0451 C 0 0 0 0 0 0 3.1397 9.9354 0.0253 O 0 0 0 0 0 0 -0.0800 0.9154 0.1841 N 0 0 0 0 0 0 -4.4288 1.1116 0.0633 H 0 0 0 0 0 0 0.7309 9.3084 -0.8995 H 0 0 0 0 0 0 0.6843 9.3559 0.8536 H 0 0 0 0 0 0 2.8869 8.1221 0.9488 H 0 0 0 0 0 0 2.9337 8.0745 -0.8109 H 0 0 0 0 0 0 4.0822 9.8569 0.0525 H 0 0 0 0 0 0 -0.1437 -0.0891 0.2096 H 0 0 0 0 0 0 0.8078 1.3953 0.1947 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 15 22 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 M END > ZINC01658920 > -27.2186 > 9.29123e-05 > 1 > ZINC01658920-193 $$$$ ZINC01658921 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 0.0784 -0.0392 -0.0889 C 0 0 0 0 0 0 -0.0105 1.2970 -0.0972 N 0 0 0 0 0 0 1.1177 2.0376 -0.0866 C 0 0 0 0 0 0 2.3698 1.3794 -0.0654 C 0 0 0 0 0 0 2.3029 -0.0395 -0.0593 C 0 0 0 0 0 0 1.1767 -0.8032 -0.0701 N 0 0 0 0 0 0 3.6136 -0.4573 -0.0407 N 0 0 0 0 0 0 3.8789 -1.4282 -0.0392 H 0 0 0 0 0 0 4.3700 0.6887 -0.0352 C 0 0 0 0 0 0 3.6920 1.8078 -0.0486 N 0 0 0 0 0 0 5.8288 0.6912 -0.0197 C 0 0 0 0 0 0 6.5875 1.8004 -0.0675 C 0 0 0 0 0 0 8.0987 1.8040 -0.0387 C 0 0 0 0 0 0 8.5974 2.4668 -1.1786 O 0 0 0 0 0 0 0.9975 3.3674 -0.0972 N 0 0 0 0 0 0 -0.8640 -0.5701 -0.0992 H 0 0 0 0 0 0 6.3126 -0.2721 0.0353 H 0 0 0 0 0 0 6.1145 2.7707 -0.1268 H 0 0 0 0 0 0 8.4367 2.3202 0.8609 H 0 0 0 0 0 0 8.4890 0.7857 -0.0026 H 0 0 0 0 0 0 9.5412 2.5053 -1.1285 H 0 0 0 0 0 0 0.0814 3.7840 -0.1185 H 0 0 0 0 0 0 1.8395 3.9242 -0.1013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 14 21 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 M END > ZINC01658921 > -33.8032 > 6.41307e-05 > 1 > ZINC01658921-194 $$$$ ZINC01658922 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -3.0647 2.2342 4.7894 C 0 0 0 0 0 0 -2.8692 3.5502 4.6347 N 0 0 0 0 0 0 -2.1352 3.9931 3.5921 C 0 0 0 0 0 0 -1.5886 3.0504 2.6891 C 0 0 0 0 0 0 -1.8819 1.6958 2.9846 C 0 0 0 0 0 0 -2.6195 1.2280 4.0279 N 0 0 0 0 0 0 -1.2618 0.9784 1.9885 N 0 0 0 0 0 0 -1.3145 -0.0260 1.9351 H 0 0 0 0 0 0 -0.6364 1.8943 1.1715 C 0 0 0 0 0 0 -0.8089 3.1374 1.5422 N 0 0 0 0 0 0 0.1115 1.4291 -0.0320 C 0 0 0 0 0 0 -0.7825 1.3543 -1.2764 C 0 0 0 0 0 0 -0.0134 0.9172 -2.5281 C 0 0 0 0 0 0 -0.9116 0.8360 -3.6131 O 0 0 0 0 0 0 -1.9589 5.3102 3.4613 N 0 0 0 0 0 0 -3.6628 1.9480 5.6438 H 0 0 0 0 0 0 0.5576 0.4563 0.1769 H 0 0 0 0 0 0 0.9373 2.1195 -0.2080 H 0 0 0 0 0 0 -1.6051 0.6627 -1.0898 H 0 0 0 0 0 0 -1.2375 2.3305 -1.4518 H 0 0 0 0 0 0 0.7773 1.6314 -2.7633 H 0 0 0 0 0 0 0.4555 -0.0560 -2.3749 H 0 0 0 0 0 0 -0.4366 0.5983 -4.3963 H 0 0 0 0 0 0 -2.3759 5.9369 4.1293 H 0 0 0 0 0 0 -1.4185 5.6433 2.6767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC01658922 > -29.0941 > 0.000120755 > 1 > ZINC01658922-195 $$$$ ZINC01671952 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.4174 -0.4745 -0.0140 C 0 0 0 0 0 0 2.1449 0.7044 -0.0150 C 0 0 0 0 0 0 1.2659 1.7727 -0.0011 C 0 0 0 0 0 0 1.7143 3.0328 0.0010 N 0 0 0 0 0 0 3.0327 3.1959 -0.0108 C 0 0 0 0 0 0 3.9602 2.2395 -0.0246 N 0 0 0 0 0 0 3.5156 0.9756 -0.0268 C 0 0 0 0 0 0 4.4273 -0.0146 -0.0406 N 0 0 0 0 0 0 5.8725 0.1561 -0.0535 C 0 0 0 0 0 0 6.6123 -1.1893 -0.0679 C 0 0 0 0 0 0 8.1365 -1.0159 -0.0815 C 0 0 0 0 0 0 8.7482 -2.2893 -0.0943 O 0 0 0 0 0 0 -0.0081 1.3204 0.0089 N 0 0 0 0 0 0 0.1001 -0.0532 0.0009 N 0 0 0 0 0 0 -0.7171 -0.6502 0.0057 H 0 0 0 0 0 0 1.6773 -1.5228 -0.0218 H 0 0 0 0 0 0 3.3921 4.2140 -0.0091 H 0 0 0 0 0 0 4.0774 -0.9580 -0.0421 H 0 0 0 0 0 0 6.1477 0.7474 -0.9285 H 0 0 0 0 0 0 6.1645 0.7379 0.8224 H 0 0 0 0 0 0 6.3272 -1.7755 0.8070 H 0 0 0 0 0 0 6.3105 -1.7659 -0.9436 H 0 0 0 0 0 0 8.4507 -0.4525 -0.9616 H 0 0 0 0 0 0 8.4675 -0.4622 0.7985 H 0 0 0 0 0 0 9.6884 -2.1811 -0.1028 H 0 0 0 0 0 0 1 14 1 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 13 2 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M END > ZINC01671952 > -83.8328 > 0.000136089 > 1 > ZINC01671952-196 $$$$ ZINC01692430 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.6360 4.0478 0.6204 C 0 0 0 0 0 0 -1.4021 3.4822 0.2374 C 0 0 0 0 0 0 -1.3627 2.1302 -0.1762 C 0 0 0 0 0 0 -2.5670 1.3964 -0.2157 C 0 0 0 0 0 0 -3.7435 1.9640 0.1344 N 0 3 0 0 0 0 -3.8018 3.2532 0.5641 C 0 0 0 0 0 0 -4.9714 1.1371 0.0843 C 0 0 0 0 0 0 -5.3123 0.7573 -1.3525 C 0 0 0 0 0 0 -5.4970 -0.5283 -1.7540 C 0 0 0 0 0 0 -5.8028 -0.8547 -3.0582 N 0 0 0 0 0 0 -5.9484 -1.8079 -3.3741 H 0 0 0 0 0 0 -5.9464 0.1217 -4.0345 C 0 0 0 0 0 0 -6.2199 -0.1667 -5.1891 O 0 0 0 0 0 0 -5.7613 1.4348 -3.6297 N 0 0 0 0 0 0 -5.8710 2.1433 -4.3422 H 0 0 0 0 0 0 -5.4491 1.8379 -2.3358 C 0 0 0 0 0 0 -5.2862 3.0269 -2.0780 O 0 0 0 0 0 0 -0.1032 1.4651 -0.6371 C 0 0 0 0 0 0 -0.1583 0.4736 -1.3501 O 0 0 0 0 0 0 1.0457 1.9428 -0.1806 N 0 0 0 0 0 0 -2.6894 5.0845 0.9332 H 0 0 0 0 0 0 -0.5071 4.0916 0.2478 H 0 0 0 0 0 0 -2.6080 0.3659 -0.5407 H 0 0 0 0 0 0 -4.7792 3.6354 0.8222 H 0 0 0 0 0 0 -4.7959 0.2568 0.7033 H 0 0 0 0 0 0 -5.7961 1.6986 0.5247 H 0 0 0 0 0 0 -5.4073 -1.3400 -1.0451 H 0 0 0 0 0 0 1.8920 1.4793 -0.4797 H 0 0 0 0 0 0 1.0878 2.7336 0.4399 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M CHG 1 5 1 M END > ZINC01692430 > -83.5424 > 0.000150772 > 1 > ZINC01692430-197 $$$$ ZINC01699212 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -9.4120 0.3708 0.4321 C 0 0 0 0 0 0 -8.4664 1.5699 0.3152 C 0 0 0 0 0 0 -7.1250 1.1101 0.2982 O 0 0 0 0 0 0 -6.1337 2.0010 0.2009 C 0 0 0 0 0 0 -6.2865 3.2202 0.1226 O 0 0 0 0 0 0 -4.9328 1.3134 0.2049 N 0 0 0 0 0 0 -3.6489 1.8664 0.1203 C 0 0 0 0 0 0 -2.5778 1.0466 0.1415 C 0 0 0 0 0 0 -1.2379 1.5991 0.0549 C 0 0 0 0 0 0 -1.0839 2.9369 -0.0410 C 0 0 0 0 0 0 -2.2351 3.8517 -0.0541 C 0 0 0 0 0 0 -2.1239 5.0755 -0.1141 O 0 0 0 0 0 0 -3.4395 3.2530 0.0187 N 0 0 0 0 0 0 -4.2588 3.8465 0.0106 H 0 0 0 0 0 0 0.1579 3.5319 -0.1031 N 0 0 0 0 0 0 -0.1191 0.7892 0.0429 N 0 0 0 0 0 0 -9.2880 -0.3099 -0.4103 H 0 0 0 0 0 0 -9.2242 -0.1887 1.3487 H 0 0 0 0 0 0 -10.4516 0.6981 0.4473 H 0 0 0 0 0 0 -8.6139 2.2493 1.1561 H 0 0 0 0 0 0 -8.6775 2.1284 -0.5981 H 0 0 0 0 0 0 -5.0175 0.3118 0.2783 H 0 0 0 0 0 0 -2.7112 -0.0223 0.2252 H 0 0 0 0 0 0 0.8089 3.1948 0.5875 H 0 0 0 0 0 0 0.0645 4.5419 -0.0789 H 0 0 0 0 0 0 -0.2210 -0.1899 -0.1775 H 0 0 0 0 0 0 0.7054 1.2131 -0.3606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC01699212 > -21.0524 > 5.96196e-05 > 1 > ZINC01699212-198 $$$$ ZINC01699212 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -9.3536 0.2548 0.4859 C 0 0 0 0 0 0 -8.4970 1.5146 0.3288 C 0 0 0 0 0 0 -7.1253 1.1532 0.3267 O 0 0 0 0 0 0 -6.1978 2.1143 0.2001 C 0 0 0 0 0 0 -6.4627 3.3088 0.0805 O 0 0 0 0 0 0 -4.9576 1.4983 0.2283 N 0 0 0 0 0 0 -3.6710 2.0855 0.1414 C 0 0 0 0 0 0 -2.5906 1.1704 0.1749 C 0 0 0 0 0 0 -1.2769 1.6578 0.1027 C 0 0 0 0 0 0 -1.0713 3.0451 0.0180 C 0 0 0 0 0 0 -2.2010 3.8788 -0.0353 C 0 0 0 0 0 0 -1.9671 5.2047 -0.1972 O 0 0 0 0 0 0 -3.4589 3.4165 0.0271 N 0 0 0 0 0 0 -1.0697 5.2311 -0.4966 H 0 0 0 0 0 0 0.1738 3.5588 0.0361 N 0 0 0 0 0 0 -0.2127 0.8379 0.1067 N 0 0 0 0 0 0 -9.1793 -0.4427 -0.3336 H 0 0 0 0 0 0 -9.1281 -0.2586 1.4207 H 0 0 0 0 0 0 -10.4141 0.5069 0.4904 H 0 0 0 0 0 0 -8.6950 2.2094 1.1466 H 0 0 0 0 0 0 -8.7460 2.0260 -0.6025 H 0 0 0 0 0 0 -5.0063 0.5003 0.3309 H 0 0 0 0 0 0 -2.7721 0.1101 0.2573 H 0 0 0 0 0 0 0.8224 2.8470 0.3459 H 0 0 0 0 0 0 0.2557 4.3611 0.6464 H 0 0 0 0 0 0 -0.3961 -0.1347 -0.0826 H 0 0 0 0 0 0 0.5581 1.2015 -0.4347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC01699212 > -68.6909 > 0.000225014 > 1 > ZINC01699212-199 $$$$ ZINC01701514 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -3.6147 -1.3243 -0.1306 C 0 0 0 0 0 0 -4.8333 -0.6867 0.1514 C 0 0 0 0 0 0 -4.8813 0.7133 0.2734 C 0 0 0 0 0 0 -3.7151 1.4997 0.1198 C 0 0 0 0 0 0 -2.4705 0.8527 -0.1461 C 0 0 0 0 0 0 -2.4452 -0.5576 -0.2800 C 0 0 0 0 0 0 -1.1764 1.6119 -0.3130 C 0 0 0 0 0 0 -1.1104 2.6747 -0.9334 O 0 0 0 0 0 0 -0.1119 1.0700 0.2968 N 0 0 0 0 0 0 1.1376 1.6866 0.2372 N 0 0 0 0 0 0 -3.8034 2.8418 0.2388 N 0 0 0 0 0 0 -4.9913 3.6602 0.4064 C 0 0 0 0 0 0 -4.5831 5.1250 0.5875 C 0 0 0 0 0 0 -3.8694 5.5326 -0.5635 O 0 0 0 0 0 0 -3.5787 -2.3992 -0.2376 H 0 0 0 0 0 0 -5.7363 -1.2681 0.2661 H 0 0 0 0 0 0 -5.8352 1.1735 0.4803 H 0 0 0 0 0 0 -1.5215 -1.0666 -0.5139 H 0 0 0 0 0 0 -0.2200 0.2320 0.8487 H 0 0 0 0 0 0 1.5716 1.4601 -0.6561 H 0 0 0 0 0 0 0.9829 2.6955 0.2354 H 0 0 0 0 0 0 -3.0508 3.3722 -0.2021 H 0 0 0 0 0 0 -5.6380 3.5500 -0.4655 H 0 0 0 0 0 0 -5.5532 3.3236 1.2786 H 0 0 0 0 0 0 -5.4642 5.7552 0.7166 H 0 0 0 0 0 0 -3.9600 5.2461 1.4753 H 0 0 0 0 0 0 -3.5171 6.3972 -0.4182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 M END > ZINC01701514 > 25.445 > 0.000167605 > 1 > ZINC01701514-200 $$$$ ZINC01710626 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.6369 2.1825 -0.3983 C 0 0 0 0 0 0 2.3530 1.4173 -0.1515 C 0 0 0 0 0 0 1.1592 2.1056 0.1226 C 0 0 0 0 0 0 -0.0265 1.3870 0.3483 C 0 0 0 0 0 0 -0.0410 -0.0231 0.3017 C 0 0 0 0 0 0 1.1665 -0.7450 0.0222 C 0 0 0 0 0 0 2.3479 0.0093 -0.2001 C 0 0 0 0 0 0 1.2823 -2.2371 -0.0579 C 0 0 0 0 0 0 0.1998 -2.9329 -0.4330 N 0 0 0 0 0 0 0.4212 -4.2269 -0.4910 C 0 0 0 0 0 0 1.5247 -4.8918 -0.2234 N 0 0 0 0 0 0 2.4979 -4.0752 0.1201 C 0 0 0 0 0 0 2.4772 -2.7674 0.2327 N 0 0 0 0 0 0 3.6892 -4.6639 0.4054 N 0 0 0 0 0 0 -0.6438 -4.9827 -0.8690 N 0 0 0 0 0 0 -1.2263 -0.6135 0.5388 N 0 0 0 0 0 0 3.7747 2.3522 -1.4664 H 0 0 0 0 0 0 3.6193 3.1501 0.1041 H 0 0 0 0 0 0 4.4976 1.6267 -0.0248 H 0 0 0 0 0 0 1.1453 3.1851 0.1640 H 0 0 0 0 0 0 -0.9310 1.9364 0.5659 H 0 0 0 0 0 0 3.2727 -0.5042 -0.4195 H 0 0 0 0 0 0 4.3635 -4.1042 0.8993 H 0 0 0 0 0 0 3.6776 -5.6584 0.5566 H 0 0 0 0 0 0 -0.5764 -5.9771 -0.7306 H 0 0 0 0 0 0 -1.5491 -4.5452 -0.8782 H 0 0 0 0 0 0 -2.0672 -0.0875 0.3560 H 0 0 0 0 0 0 -1.2667 -1.5820 0.2248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC01710626 > -163.848 > 0.000130039 > 1 > ZINC01710626-201 $$$$ ZINC01731318 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 2.3465 0.0554 -0.1073 C 0 0 0 0 0 0 2.4036 1.4702 -0.0084 C 0 0 0 0 0 0 1.1750 2.1693 0.1175 C 0 0 0 0 0 0 -0.0578 1.4889 0.1451 C 0 0 0 0 0 0 -0.0883 0.0859 0.0449 C 0 0 0 0 0 0 1.1146 -0.6307 -0.0805 C 0 0 0 0 0 0 1.0736 -1.9932 -0.1748 O 0 0 0 0 0 0 -1.2179 2.1995 0.2711 O 0 0 0 0 0 0 3.5971 2.1340 -0.0326 N 0 0 0 0 0 0 3.7280 3.5910 0.0748 C 0 0 0 0 0 0 3.6051 4.0804 1.5283 C 0 0 0 0 0 0 4.8147 3.8430 2.2225 O 0 0 0 0 0 0 4.9053 1.4851 -0.1659 C 0 0 0 0 0 0 5.2247 1.1187 -1.6257 C 0 0 0 0 0 0 5.6702 2.2648 -2.3238 O 0 0 0 0 0 0 3.2484 -0.5251 -0.2073 H 0 0 0 0 0 0 1.1459 3.2438 0.1985 H 0 0 0 0 0 0 -1.0250 -0.4513 0.0646 H 0 0 0 0 0 0 1.9230 -2.4050 -0.2183 H 0 0 0 0 0 0 -1.9961 1.6632 0.2688 H 0 0 0 0 0 0 4.6718 3.9348 -0.3531 H 0 0 0 0 0 0 2.9666 4.0642 -0.5449 H 0 0 0 0 0 0 3.4131 5.1539 1.5381 H 0 0 0 0 0 0 2.7724 3.6016 2.0448 H 0 0 0 0 0 0 4.6821 4.0387 3.1368 H 0 0 0 0 0 0 5.6998 2.1139 0.2412 H 0 0 0 0 0 0 4.9271 0.5929 0.4591 H 0 0 0 0 0 0 6.0226 0.3758 -1.6523 H 0 0 0 0 0 0 4.3608 0.6817 -2.1278 H 0 0 0 0 0 0 5.7028 2.0673 -3.2467 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 M END > ZINC01731318 > 24.7472 > 0.000118874 > 1 > ZINC01731318-202 $$$$ ZINC01740736 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.0843 -2.5831 1.5449 C 0 0 0 0 0 0 2.5748 -2.6056 0.0990 C 0 0 0 0 0 0 1.1773 -2.0194 -0.0211 C 0 0 0 0 0 0 0.0179 -2.8201 -0.1058 C 0 0 0 0 0 0 -1.1839 -2.1020 -0.2152 C 0 0 0 0 0 0 -1.2304 -0.7698 -0.2312 N 0 0 0 0 0 0 -0.0811 -0.1169 -0.1070 C 0 0 0 0 0 0 1.1190 -0.6739 -0.0239 N 0 0 0 0 0 0 -0.0573 1.2555 -0.1438 N 0 0 0 0 0 0 -1.0240 2.2121 0.1790 N 0 3 0 0 0 0 -2.1346 1.8497 0.5467 O 0 0 0 0 0 0 -0.6482 3.3747 0.0918 O 0 5 0 0 0 0 -2.3580 -2.7160 -0.3506 N 0 0 0 0 0 0 0.0654 -4.2931 -0.0799 C 0 0 0 0 0 0 0.1839 -4.9939 1.1398 C 0 0 0 0 0 0 0.2482 -6.4008 1.1537 C 0 0 0 0 0 0 0.1951 -7.1201 -0.0554 C 0 0 0 0 0 0 0.0739 -6.4297 -1.2760 C 0 0 0 0 0 0 0.0060 -5.0248 -1.2837 C 0 0 0 0 0 0 -0.1182 -4.3571 -2.4627 O 0 0 0 0 0 0 3.1149 -1.5635 1.9305 H 0 0 0 0 0 0 2.4364 -3.1680 2.1975 H 0 0 0 0 0 0 4.0900 -2.9974 1.6106 H 0 0 0 0 0 0 2.6001 -3.6226 -0.2923 H 0 0 0 0 0 0 3.2492 -2.0291 -0.5352 H 0 0 0 0 0 0 0.8663 1.6402 -0.1909 H 0 0 0 0 0 0 -2.4320 -3.7073 -0.1788 H 0 0 0 0 0 0 -3.1979 -2.1643 -0.2675 H 0 0 0 0 0 0 0.2265 -4.4528 2.0741 H 0 0 0 0 0 0 0.3392 -6.9285 2.0924 H 0 0 0 0 0 0 0.2452 -8.1992 -0.0488 H 0 0 0 0 0 0 0.0298 -6.9764 -2.2068 H 0 0 0 0 0 0 -0.3080 -3.4433 -2.3102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC01740736 > -142.568 > 0.000100712 > 1 > ZINC01740736-203 $$$$ ZINC01749124 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -7.7971 4.2904 2.1263 C 0 0 0 0 0 0 -6.6729 4.7540 1.5597 C 0 0 0 0 0 0 -5.3545 4.0100 1.5393 C 0 0 0 0 0 0 -4.8755 3.7360 0.1055 C 0 0 0 0 0 0 -3.5651 2.9591 0.0701 C 0 0 0 0 0 0 -3.5160 1.6016 0.0673 C 0 0 0 0 0 0 -2.3169 0.8911 0.0138 N 0 0 0 0 0 0 -1.2045 1.5471 -0.0460 C 0 0 0 0 0 0 -1.1838 2.9406 -0.0550 N 0 0 0 0 0 0 -0.3162 3.4439 -0.1020 H 0 0 0 0 0 0 -2.2952 3.7046 0.0003 C 0 0 0 0 0 0 -2.1953 4.9315 -0.0074 O 0 0 0 0 0 0 0.0386 0.9603 -0.1047 N 0 0 0 0 0 0 -4.6102 0.7634 0.1224 N 0 0 0 0 0 0 -7.8259 3.3280 2.6162 H 0 0 0 0 0 0 -8.7082 4.8709 2.1080 H 0 0 0 0 0 0 -6.6813 5.7228 1.0795 H 0 0 0 0 0 0 -5.4504 3.0725 2.0890 H 0 0 0 0 0 0 -4.6135 4.6097 2.0701 H 0 0 0 0 0 0 -4.7566 4.6744 -0.4385 H 0 0 0 0 0 0 -5.6357 3.1770 -0.4400 H 0 0 0 0 0 0 0.1360 -0.0446 -0.1065 H 0 0 0 0 0 0 0.9217 1.4419 -0.1541 H 0 0 0 0 0 0 -4.4921 -0.2355 0.2044 H 0 0 0 0 0 0 -5.5411 1.1213 0.2807 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 M END > ZINC01749124 > -20.0267 > 0.000134782 > 1 > ZINC01749124-204 $$$$ ZINC01749930 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.3521 -4.9274 -0.4882 C 0 0 0 0 0 0 0.7498 -4.1644 -1.5085 C 0 0 0 0 0 0 0.6721 -2.7628 -1.3874 C 0 0 0 0 0 0 1.1876 -2.1273 -0.2391 C 0 0 0 0 0 0 1.8074 -2.8878 0.7724 C 0 0 0 0 0 0 1.8834 -4.2893 0.6504 C 0 0 0 0 0 0 1.1249 -0.6651 -0.1153 C 0 0 0 0 0 0 -0.0066 -0.0037 0.2588 C 0 0 0 0 0 0 0.0251 1.4662 0.3253 C 0 0 0 0 0 0 -0.9276 2.1780 0.6406 O 0 0 0 0 0 0 1.2052 2.0342 0.0076 N 0 0 0 0 0 0 1.2297 3.0373 0.0565 H 0 0 0 0 0 0 2.3298 1.3086 -0.3676 C 0 0 0 0 0 0 2.3034 0.0221 -0.4330 N 0 0 0 0 0 0 3.4343 2.0760 -0.6541 N 0 0 0 0 0 0 -1.3165 -0.7087 0.6060 C 0 0 0 0 0 0 -1.3852 -1.1178 2.0866 C 0 0 0 0 0 0 -2.6913 -1.8394 2.4352 C 0 0 0 0 0 0 -2.6755 -2.1914 3.8020 O 0 0 0 0 0 0 1.4127 -6.0021 -0.5817 H 0 0 0 0 0 0 0.3511 -4.6531 -2.3855 H 0 0 0 0 0 0 0.2181 -2.1744 -2.1712 H 0 0 0 0 0 0 2.2186 -2.3943 1.6411 H 0 0 0 0 0 0 2.3518 -4.8731 1.4294 H 0 0 0 0 0 0 4.3038 1.6458 -0.9353 H 0 0 0 0 0 0 3.4907 3.0807 -0.6069 H 0 0 0 0 0 0 -2.1592 -0.0615 0.3587 H 0 0 0 0 0 0 -1.4376 -1.5899 -0.0226 H 0 0 0 0 0 0 -0.5407 -1.7653 2.3268 H 0 0 0 0 0 0 -1.2824 -0.2313 2.7146 H 0 0 0 0 0 0 -3.5499 -1.1965 2.2351 H 0 0 0 0 0 0 -2.8054 -2.7404 1.8304 H 0 0 0 0 0 0 -3.4878 -2.6250 4.0174 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01749930 > -18.0482 > 5.72219e-05 > 1 > ZINC01749930-205 $$$$ ZINC01833085 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.1676 -0.8767 0.8115 C 0 0 0 0 0 0 0.0403 -0.0263 0.8427 N 0 0 0 0 0 0 1.2045 -0.5816 0.4010 C 0 0 0 0 0 0 1.2222 -1.7510 -0.0009 O 0 0 0 0 0 0 2.4181 0.2582 0.4118 C 0 0 0 0 0 0 3.5897 -0.2758 -0.0270 C 0 0 0 0 0 0 4.9229 0.3313 -0.1956 C 0 0 0 0 0 0 6.0442 -0.3573 0.3182 C 0 0 0 0 0 0 7.3425 0.1677 0.1640 C 0 0 0 0 0 0 7.5194 1.3867 -0.5113 C 0 0 0 0 0 0 6.4171 2.0795 -1.0340 C 0 0 0 0 0 0 5.1201 1.5497 -0.8875 C 0 0 0 0 0 0 6.6419 3.2639 -1.6784 O 0 0 0 0 0 0 8.7478 1.9379 -0.6857 O 0 0 0 0 0 0 2.2713 1.6222 0.9485 C 0 0 0 0 0 0 3.1737 2.4459 1.0751 O 0 0 0 0 0 0 1.0442 1.9873 1.3304 N 0 0 0 0 0 0 -0.0675 1.2473 1.3035 C 0 0 0 0 0 0 -1.1204 1.7458 1.6934 O 0 0 0 0 0 0 -2.0768 -0.3960 1.1754 H 0 0 0 0 0 0 -1.3749 -1.2050 -0.2084 H 0 0 0 0 0 0 -1.0205 -1.7683 1.4232 H 0 0 0 0 0 0 3.5652 -1.2982 -0.3792 H 0 0 0 0 0 0 5.9154 -1.2956 0.8386 H 0 0 0 0 0 0 8.1978 -0.3589 0.5610 H 0 0 0 0 0 0 4.2737 2.0775 -1.2994 H 0 0 0 0 0 0 5.8432 3.7234 -1.8886 H 0 0 0 0 0 0 8.5929 2.7453 -1.1630 H 0 0 0 0 0 0 0.9457 2.9229 1.6907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 M END > ZINC01833085 > -40.376 > 6.45419e-05 > 1 > ZINC01833085-206 $$$$ ZINC01862476 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.0045 -0.7730 3.5734 C 0 0 0 0 0 0 -2.5523 0.1337 4.3910 N 0 0 0 0 0 0 -2.4731 1.4428 4.0759 C 0 0 0 0 0 0 -1.8111 1.8260 2.8858 C 0 0 0 0 0 0 -1.2802 0.7545 2.1184 C 0 0 0 0 0 0 -1.3519 -0.5731 2.4243 N 0 0 0 0 0 0 -0.6911 1.3568 1.0203 N 0 0 0 0 0 0 -0.8955 2.7107 1.1969 C 0 0 0 0 0 0 -1.5519 3.0470 2.2766 N 0 0 0 0 0 0 0.0083 0.7177 -0.0834 C 0 0 1 0 0 0 0.0057 -0.3635 0.0653 H 0 0 0 0 0 0 -0.6082 1.0819 -1.4596 C 0 0 0 0 0 0 0.4493 1.9143 -2.2248 C 0 0 2 0 0 0 0.6718 1.4543 -3.1899 H 0 0 0 0 0 0 1.6616 1.8529 -1.3319 C 0 0 0 0 0 0 1.4307 1.1999 -0.1947 C 0 0 0 0 0 0 -0.0094 3.2842 -2.4088 N 0 0 1 0 0 0 0.9958 3.9416 -3.2233 O 0 0 0 0 0 0 -3.0286 2.3238 4.9115 N 0 0 0 0 0 0 -2.1035 -1.8041 3.8844 H 0 0 0 0 0 0 -0.5365 3.4421 0.4842 H 0 0 0 0 0 0 -0.8053 0.1637 -2.0148 H 0 0 0 0 0 0 -1.5696 1.5898 -1.3677 H 0 0 0 0 0 0 2.6081 2.2847 -1.6224 H 0 0 0 0 0 0 2.1581 1.0269 0.5853 H 0 0 0 0 0 0 -0.8393 3.3466 -2.9901 H 0 0 0 0 0 0 1.2626 4.6753 -2.6841 H 0 0 0 0 0 0 -2.9712 3.3043 4.6790 H 0 0 0 0 0 0 -3.4880 1.9973 5.7454 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01862476 > 10_S_7_16_12_11 > 13_R_17_15_12_14 > 5.75208 > 0.000114057 > 1 > 10_S_7_16_12_11 > 13_R_17_15_12_14 > 17_S_18_13_26 > 10_S_7_16_12_11 > 13_R_17_15_12_14 > 17_S_18_13_26 > ZINC01862476-207 $$$$ ZINC01862497 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.1685 -3.6068 -2.6998 C 0 0 0 0 0 0 -1.7906 -4.8849 -2.5768 N 0 0 0 0 0 0 -0.5918 -5.1715 -2.0289 C 0 0 0 0 0 0 0.2385 -4.1107 -1.5967 C 0 0 0 0 0 0 -0.2953 -2.8092 -1.7923 C 0 0 0 0 0 0 -1.5040 -2.5030 -2.3440 N 0 0 0 0 0 0 0.6701 -1.9471 -1.3036 N 0 0 0 0 0 0 1.6919 -2.7603 -0.8593 C 0 0 0 0 0 0 1.4943 -4.0441 -1.0063 N 0 0 0 0 0 0 0.6219 -0.4970 -1.2627 C 0 0 0 0 0 0 0.0432 0.0127 0.0660 C 0 0 0 0 0 0 -0.0145 1.5441 0.1262 C 0 0 0 0 0 0 -0.5693 1.9613 1.4027 N 0 0 2 0 0 0 -0.5405 3.4090 1.3865 O 0 0 0 0 0 0 -0.2432 -6.4558 -1.9193 N 0 0 0 0 0 0 -3.1405 -3.4467 -3.1463 H 0 0 0 0 0 0 2.5968 -2.3675 -0.4164 H 0 0 0 0 0 0 0.0159 -0.1461 -2.1000 H 0 0 0 0 0 0 1.6287 -0.1083 -1.4205 H 0 0 0 0 0 0 0.6423 -0.3668 0.8945 H 0 0 0 0 0 0 -0.9615 -0.3935 0.1977 H 0 0 0 0 0 0 0.9843 1.9662 0.0007 H 0 0 0 0 0 0 -0.6345 1.9263 -0.6868 H 0 0 0 0 0 0 0.0107 1.7301 2.2018 H 0 0 0 0 0 0 -1.4546 3.6407 1.4976 H 0 0 0 0 0 0 0.6526 -6.6757 -1.5097 H 0 0 0 0 0 0 -0.8734 -7.1710 -2.2429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC01862497 > -3.98204 > 6.2554e-05 > 1 > 13_R_14_12_24 > 13_R_14_12_24 > ZINC01862497-208 $$$$ ZINC01866089 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.3249 1.0413 0.0527 C 0 0 0 0 0 0 -1.4587 1.8690 0.0042 C 0 0 0 0 0 0 -1.3023 3.2602 -0.1374 C 0 0 0 0 0 0 -0.0192 3.8491 -0.2294 C 0 0 0 0 0 0 1.1292 3.0025 -0.1918 C 0 0 0 0 0 0 0.9589 1.6061 -0.0476 C 0 0 0 0 0 0 2.5582 3.5336 -0.3264 C 0 0 0 0 0 0 3.2188 3.9593 0.9840 C 0 0 0 0 0 0 4.3139 5.0061 0.8866 C 0 0 0 0 0 0 4.7064 5.4776 -0.1813 O 0 0 0 0 0 0 4.8370 5.3612 2.0761 N 0 0 0 0 0 0 5.5576 6.0587 2.0455 H 0 0 0 0 0 0 4.4333 4.8062 3.2898 C 0 0 0 0 0 0 3.5154 3.8887 3.3703 N 0 0 0 0 0 0 2.8719 3.4482 2.1123 N 0 0 0 0 0 0 5.0977 5.3115 4.3791 N 0 0 0 0 0 0 0.0639 5.3192 -0.3729 N 0 3 0 0 0 0 0.9703 5.9232 0.1902 O 0 0 0 0 0 0 -0.8057 5.8727 -1.0382 O 0 5 0 0 0 0 -0.4385 -0.0274 0.1677 H 0 0 0 0 0 0 -2.4473 1.4392 0.0796 H 0 0 0 0 0 0 -2.1798 3.8901 -0.1694 H 0 0 0 0 0 0 1.8217 0.9563 -0.0054 H 0 0 0 0 0 0 3.1846 2.7643 -0.7777 H 0 0 0 0 0 0 2.5688 4.3589 -1.0388 H 0 0 0 0 0 0 5.7968 6.0360 4.3709 H 0 0 0 0 0 0 4.8777 4.9844 5.3090 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01866089 > 24.4043 > 7.79601e-05 > 1 > ZINC01866089-209 $$$$ ZINC01866089 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.1595 0.9993 0.0325 C 0 0 0 0 0 0 -1.3665 1.7176 0.0053 C 0 0 0 0 0 0 -1.3431 3.1187 -0.1225 C 0 0 0 0 0 0 -0.1218 3.8255 -0.2208 C 0 0 0 0 0 0 1.1007 3.0906 -0.2041 C 0 0 0 0 0 0 1.0648 1.6830 -0.0745 C 0 0 0 0 0 0 2.4717 3.7555 -0.3511 C 0 0 0 0 0 0 3.1473 4.1317 0.9506 C 0 0 0 0 0 0 4.5697 4.6487 0.9044 C 0 0 0 0 0 0 5.1417 4.7240 -0.1821 O 0 0 0 0 0 0 5.1888 5.0125 2.1140 N 0 0 0 0 0 0 2.6884 4.3275 4.0924 H 0 0 0 0 0 0 4.5047 4.8881 3.2031 C 0 0 0 0 0 0 3.1967 4.4015 3.2242 N 0 0 0 0 0 0 2.5463 4.0322 2.1020 N 0 0 0 0 0 0 5.0491 5.2331 4.4114 N 0 0 0 0 0 0 -0.1756 5.2979 -0.3435 N 0 3 0 0 0 0 0.6520 5.9739 0.2574 O 0 0 0 0 0 0 -1.0809 5.7759 -1.0191 O 0 5 0 0 0 0 -0.1717 -0.0773 0.1296 H 0 0 0 0 0 0 -2.3098 1.1958 0.0816 H 0 0 0 0 0 0 -2.2757 3.6648 -0.1416 H 0 0 0 0 0 0 1.9854 1.1164 -0.0598 H 0 0 0 0 0 0 3.1240 3.0696 -0.8934 H 0 0 0 0 0 0 2.4058 4.6322 -0.9951 H 0 0 0 0 0 0 5.9906 5.5968 4.4462 H 0 0 0 0 0 0 4.6045 5.1956 5.3130 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 15 2 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01866089 > 23.8633 > 0.000154177 > 1 > ZINC01866089-210 $$$$ ZINC01866089 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.3579 1.0020 0.2942 C 0 0 0 0 0 0 -1.4605 1.8648 0.1754 C 0 0 0 0 0 0 -1.2539 3.2283 -0.1048 C 0 0 0 0 0 0 0.0498 3.7522 -0.2671 C 0 0 0 0 0 0 1.1645 2.8703 -0.1609 C 0 0 0 0 0 0 0.9452 1.5031 0.1241 C 0 0 0 0 0 0 2.6055 3.3358 -0.3682 C 0 0 0 0 0 0 3.2772 3.8956 0.8810 C 0 0 0 0 0 0 4.1477 5.0112 0.8354 C 0 0 0 0 0 0 4.4511 5.6386 -0.3352 O 0 0 0 0 0 0 4.7238 5.4767 1.9604 N 0 0 0 0 0 0 4.9660 6.4096 -0.1556 H 0 0 0 0 0 0 4.4124 4.8037 3.0650 C 0 0 0 0 0 0 3.6121 3.7424 3.1779 N 0 0 0 0 0 0 3.0317 3.2737 2.0626 N 0 0 0 0 0 0 4.9697 5.2537 4.2159 N 0 0 0 0 0 0 0.1938 5.1950 -0.5510 N 0 3 0 0 0 0 1.1040 5.8170 -0.0147 O 0 0 0 0 0 0 -0.6322 5.7095 -1.2977 O 0 5 0 0 0 0 -0.5103 -0.0449 0.5160 H 0 0 0 0 0 0 -2.4634 1.4832 0.3033 H 0 0 0 0 0 0 -2.1060 3.8876 -0.1899 H 0 0 0 0 0 0 1.7844 0.8285 0.2205 H 0 0 0 0 0 0 3.2099 2.4980 -0.7159 H 0 0 0 0 0 0 2.6366 4.0651 -1.1775 H 0 0 0 0 0 0 5.3235 6.1942 4.2004 H 0 0 0 0 0 0 4.5420 4.9168 5.0622 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01866089 > -21.0364 > 0.000110108 > 1 > ZINC01866089-211 $$$$ ZINC02026393 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 0.0045 -0.0270 -0.0737 C 0 0 0 0 0 0 0.0191 1.3750 0.0641 C 0 0 0 0 0 0 1.2444 2.0685 0.0831 C 0 0 0 0 0 0 2.4536 1.3572 -0.0390 C 0 0 0 0 0 0 2.4381 -0.0451 -0.1764 C 0 0 0 0 0 0 1.2117 -0.7514 -0.1830 C 0 0 0 0 0 0 1.1731 -2.2447 -0.3446 C 0 0 0 0 0 0 0.2166 -2.8059 -0.8754 O 0 0 0 0 0 0 2.2078 -2.9083 0.1765 N 0 0 0 0 0 0 2.3895 -4.3498 0.1624 C 0 0 0 0 0 0 3.8806 -4.6608 -0.0142 C 0 0 0 0 0 0 4.6331 -3.8900 0.9085 O 0 0 0 0 0 0 1.2596 3.4012 0.2126 N 0 0 0 0 0 0 -0.9400 -0.5523 -0.0942 H 0 0 0 0 0 0 -0.9173 1.9061 0.1524 H 0 0 0 0 0 0 3.4001 1.8775 -0.0318 H 0 0 0 0 0 0 3.3763 -0.5691 -0.2841 H 0 0 0 0 0 0 2.9464 -2.3922 0.6328 H 0 0 0 0 0 0 2.0250 -4.7527 1.1081 H 0 0 0 0 0 0 1.8087 -4.8230 -0.6322 H 0 0 0 0 0 0 4.0685 -5.7239 0.1442 H 0 0 0 0 0 0 4.2021 -4.4225 -1.0296 H 0 0 0 0 0 0 5.5442 -4.1391 0.8433 H 0 0 0 0 0 0 0.4031 3.9346 0.1793 H 0 0 0 0 0 0 2.1147 3.9260 0.1030 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 M END > ZINC02026393 > -15.3674 > 0.000107763 > 1 > ZINC02026393-212 $$$$ ZINC02027995 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.9287 0.3927 -1.4687 C 0 0 0 0 0 0 1.1155 1.7860 -1.5603 C 0 0 0 0 0 0 1.8116 2.4714 -0.5464 C 0 0 0 0 0 0 2.3077 1.7621 0.5641 C 0 0 0 0 0 0 2.1170 0.3693 0.6551 C 0 0 0 0 0 0 1.4466 -0.3326 -0.3733 C 0 0 0 0 0 0 1.2035 -1.8167 -0.2915 C 0 0 0 0 0 0 0.0483 -2.2239 -0.4236 O 0 0 0 0 0 0 2.2492 -2.6669 -0.1183 N 0 0 0 0 0 0 3.6717 -2.2919 -0.1299 C 0 0 0 0 0 0 4.2933 -2.3634 1.2761 C 0 0 0 0 0 0 5.4361 -1.5374 1.3286 O 0 0 0 0 0 0 2.0116 -4.1167 -0.0299 C 0 0 0 0 0 0 1.7481 -4.7469 -1.4097 C 0 0 0 0 0 0 2.9758 -5.1585 -1.9745 O 0 0 0 0 0 0 1.9944 3.7950 -0.6339 N 0 0 0 0 0 0 0.3833 -0.1244 -2.2452 H 0 0 0 0 0 0 0.7154 2.3183 -2.4108 H 0 0 0 0 0 0 2.8315 2.2765 1.3564 H 0 0 0 0 0 0 2.4881 -0.1517 1.5230 H 0 0 0 0 0 0 4.2164 -2.9580 -0.8007 H 0 0 0 0 0 0 3.8182 -1.3019 -0.5622 H 0 0 0 0 0 0 3.5906 -2.0326 2.0412 H 0 0 0 0 0 0 4.5701 -3.3896 1.5217 H 0 0 0 0 0 0 5.8634 -1.6489 2.1654 H 0 0 0 0 0 0 2.8288 -4.6325 0.4751 H 0 0 0 0 0 0 1.1409 -4.2863 0.6071 H 0 0 0 0 0 0 1.1205 -5.6315 -1.2922 H 0 0 0 0 0 0 1.2179 -4.0734 -2.0850 H 0 0 0 0 0 0 2.8098 -5.5417 -2.8239 H 0 0 0 0 0 0 1.7614 4.2939 -1.4799 H 0 0 0 0 0 0 2.6073 4.2752 0.0085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 M END > ZINC02027995 > 13.0205 > 6.04162e-05 > 1 > ZINC02027995-213 $$$$ ZINC02036868 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.0001 3.5342 0.1635 C 0 0 0 0 0 0 -1.0098 2.4172 1.1982 C 0 0 0 0 0 0 -1.7132 1.3342 1.0979 N 0 0 0 0 0 0 -2.5571 1.1815 -0.0017 C 0 0 0 0 0 0 -2.3344 0.3287 -1.0489 C 0 0 0 0 0 0 -3.4003 0.4622 -1.9280 N 0 0 0 0 0 0 -3.4797 -0.0260 -2.8043 H 0 0 0 0 0 0 -4.3313 1.3678 -1.4508 C 0 0 0 0 0 0 -3.8182 1.8416 -0.2077 C 0 0 0 0 0 0 -4.5972 2.7866 0.4993 C 0 0 0 0 0 0 -5.8251 3.2494 -0.0205 C 0 0 0 0 0 0 -6.3048 2.7695 -1.2559 C 0 0 0 0 0 0 -5.5593 1.8163 -1.9761 C 0 0 0 0 0 0 -6.0149 1.3343 -3.1459 N 0 0 0 0 0 0 -0.1794 2.6671 2.2721 N 0 0 0 0 0 0 -0.0739 1.7531 3.3277 O 0 0 0 0 0 0 -0.8571 3.1277 -0.8383 H 0 0 0 0 0 0 -0.1970 4.2482 0.3459 H 0 0 0 0 0 0 -1.9455 4.0763 0.1821 H 0 0 0 0 0 0 -1.5086 -0.3433 -1.2390 H 0 0 0 0 0 0 -4.2344 3.1515 1.4482 H 0 0 0 0 0 0 -6.4045 3.9749 0.5324 H 0 0 0 0 0 0 -7.2472 3.1357 -1.6369 H 0 0 0 0 0 0 -6.9719 1.5157 -3.4113 H 0 0 0 0 0 0 -5.6383 0.4672 -3.4961 H 0 0 0 0 0 0 0.3859 3.4931 2.4168 H 0 0 0 0 0 0 -0.6835 1.0602 3.0895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02036868 > 8.32002 > 8.76936e-05 > 1 > ZINC02036868-214 $$$$ ZINC02165128 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -2.8697 1.7843 2.4042 C 0 0 0 0 0 0 -1.9538 1.4181 1.3980 C 0 0 0 0 0 0 -0.6908 2.0385 1.3453 C 0 0 0 0 0 0 -0.3377 3.0256 2.2856 C 0 0 0 0 0 0 -1.2544 3.3900 3.2919 C 0 0 0 0 0 0 -2.5190 2.7688 3.3510 C 0 0 0 0 0 0 -3.3889 3.1160 4.3062 N 0 0 0 0 0 0 0.4594 1.5916 0.0446 S 0 0 0 0 0 0 0.6987 0.1443 0.1172 O 0 0 0 0 0 0 1.5746 2.5498 0.0383 O 0 0 0 0 0 0 -0.4441 1.8669 -1.3797 N 0 0 2 0 0 0 -0.8021 3.2359 -1.7259 C 0 0 0 0 0 0 -2.0551 3.1820 -2.6010 C 0 0 0 0 0 0 -3.0406 2.4377 -1.9032 O 0 0 0 0 0 0 -3.8373 1.3052 2.4377 H 0 0 0 0 0 0 -2.2120 0.6671 0.6667 H 0 0 0 0 0 0 0.6326 3.4968 2.2293 H 0 0 0 0 0 0 -0.9769 4.1477 4.0103 H 0 0 0 0 0 0 -4.2452 2.5986 4.4445 H 0 0 0 0 0 0 -3.1142 3.7223 5.0660 H 0 0 0 0 0 0 -1.2846 1.2872 -1.3841 H 0 0 0 0 0 0 -0.9986 3.8110 -0.8198 H 0 0 0 0 0 0 0.0332 3.7145 -2.2392 H 0 0 0 0 0 0 -2.4213 4.1889 -2.8082 H 0 0 0 0 0 0 -1.8403 2.7070 -3.5602 H 0 0 0 0 0 0 -3.8385 2.4409 -2.4132 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 M END > ZINC02165128 > -26.2221 > 0.000126888 > 1 > 11_S_8_12_21 > 11_S_8_12_21 > ZINC02165128-215 $$$$ ZINC02171300 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.5434 5.5160 3.5620 C 0 0 0 0 0 0 -2.1716 5.2587 2.2232 C 0 0 0 0 0 0 -2.8667 4.3698 1.4667 N 0 3 0 0 0 0 -3.9385 3.7063 1.9719 C 0 0 0 0 0 0 -4.3552 3.9246 3.3031 C 0 0 0 0 0 0 -3.6531 4.8422 4.1203 C 0 0 0 0 0 0 -4.0648 5.0932 5.5230 C 0 0 0 0 0 0 -5.0494 4.5234 6.0766 N 0 0 0 0 0 0 -5.1382 5.0116 7.4155 O 0 0 0 0 0 0 -2.4375 4.1247 0.0700 C 0 0 0 0 0 0 -1.1482 3.3088 0.0320 C 0 0 0 0 0 0 -1.0079 2.0971 0.6345 C 0 0 0 0 0 0 0.2592 1.3715 0.5680 C 0 0 0 0 0 0 0.4760 0.2891 1.0988 O 0 0 0 0 0 0 1.2605 2.0147 -0.1535 N 0 0 0 0 0 0 2.1512 1.5420 -0.2307 H 0 0 0 0 0 0 1.1303 3.2394 -0.7880 C 0 0 0 0 0 0 2.0440 3.7525 -1.4147 O 0 0 0 0 0 0 -0.1012 3.8765 -0.6787 N 0 0 0 0 0 0 -0.1406 4.7411 -1.2072 H 0 0 0 0 0 0 -1.9810 6.2243 4.1606 H 0 0 0 0 0 0 -1.3291 5.7399 1.7462 H 0 0 0 0 0 0 -4.4416 3.0135 1.3124 H 0 0 0 0 0 0 -5.2109 3.3937 3.7081 H 0 0 0 0 0 0 -3.4594 5.8178 6.0778 H 0 0 0 0 0 0 -5.8837 4.5401 7.7650 H 0 0 0 0 0 0 -2.3227 5.0981 -0.4094 H 0 0 0 0 0 0 -3.2327 3.5937 -0.4553 H 0 0 0 0 0 0 -1.8202 1.6338 1.1769 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M CHG 1 3 1 M END > ZINC02171300 > 25.5098 > 9.60591e-05 > 1 > ZINC02171300-216 $$$$ ZINC02213788 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 1.2198 1.8978 0.0255 C 0 0 0 0 0 0 1.1066 3.3003 0.0921 C 0 0 0 0 0 0 -0.1678 3.9174 0.0613 C 0 0 0 0 0 0 -1.3207 3.1056 -0.0331 C 0 0 0 0 0 0 -1.2061 1.7038 -0.0985 C 0 0 0 0 0 0 0.0650 1.0995 -0.0709 C 0 0 0 0 0 0 -2.3065 0.9461 -0.1874 N 0 0 0 0 0 0 -0.3282 5.3967 0.1274 C 0 0 0 0 0 0 -1.4217 5.9651 0.1535 O 0 0 0 0 0 0 0.8426 6.0507 0.1378 O 0 0 0 0 0 0 0.8460 7.4647 0.2295 C 0 0 0 0 0 0 2.2903 7.9794 0.1520 C 0 0 1 0 0 0 2.8639 7.4078 -0.5799 H 0 0 0 0 0 0 2.3733 9.4744 -0.1915 C 0 0 0 0 0 0 3.7191 9.9005 -0.0255 O 0 0 0 0 0 0 2.9075 7.8869 1.4144 O 0 0 0 0 0 0 2.1946 1.4333 0.0495 H 0 0 0 0 0 0 2.0076 3.8926 0.1703 H 0 0 0 0 0 0 -2.2972 3.5686 -0.0570 H 0 0 0 0 0 0 0.1665 0.0254 -0.1228 H 0 0 0 0 0 0 -2.2525 -0.0569 -0.0879 H 0 0 0 0 0 0 -3.2221 1.3538 -0.0658 H 0 0 0 0 0 0 0.2718 7.8648 -0.6076 H 0 0 0 0 0 0 0.3588 7.7979 1.1473 H 0 0 0 0 0 0 2.0468 9.6516 -1.2176 H 0 0 0 0 0 0 1.7249 10.0602 0.4632 H 0 0 0 0 0 0 3.7806 10.8183 -0.2519 H 0 0 0 0 0 0 3.6376 8.4966 1.3463 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC02213788 > 12_R_16_11_14_13 > -7.15605 > 6.42206e-05 > 1 > 12_R_16_11_14_13 > 12_R_16_11_14_13 > ZINC02213788-217 $$$$ ZINC02213789 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 1.0954 1.6841 0.0280 C 0 0 0 0 0 0 -0.1629 1.0542 0.0910 C 0 0 0 0 0 0 -1.3509 1.8246 0.0581 C 0 0 0 0 0 0 -1.2537 3.2314 -0.0349 C 0 0 0 0 0 0 0.0048 3.8597 -0.0968 C 0 0 0 0 0 0 1.1801 3.0855 -0.0669 C 0 0 0 0 0 0 0.0830 5.1935 -0.1843 N 0 0 0 0 0 0 -2.6995 1.1952 0.1204 C 0 0 0 0 0 0 -3.7523 1.8360 0.1445 O 0 0 0 0 0 0 -2.6523 -0.1450 0.1297 O 0 0 0 0 0 0 -3.8601 -0.8806 0.2180 C 0 0 0 0 0 0 -3.5518 -2.3825 0.1399 C 0 0 2 0 0 0 -2.7640 -2.5764 -0.5903 H 0 0 0 0 0 0 -4.7867 -3.2278 -0.2073 C 0 0 0 0 0 0 -4.4543 -4.5999 -0.0417 O 0 0 0 0 0 0 -3.1560 -2.8636 1.4028 O 0 0 0 0 0 0 1.9978 1.0911 0.0537 H 0 0 0 0 0 0 -0.2029 -0.0233 0.1683 H 0 0 0 0 0 0 -2.1556 3.8267 -0.0604 H 0 0 0 0 0 0 2.1515 3.5553 -0.1162 H 0 0 0 0 0 0 0.9685 5.6669 -0.0822 H 0 0 0 0 0 0 -0.7405 5.7653 -0.0642 H 0 0 0 0 0 0 -4.3997 -0.6373 1.1346 H 0 0 0 0 0 0 -4.4978 -0.5961 -0.6205 H 0 0 0 0 0 0 -5.6253 -2.9773 0.4456 H 0 0 0 0 0 0 -5.1050 -3.0395 -1.2340 H 0 0 0 0 0 0 -5.2069 -5.1277 -0.2704 H 0 0 0 0 0 0 -3.2990 -3.8039 1.3336 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC02213789 > 12_S_16_11_14_13 > -7.15605 > 6.73766e-05 > 1 > 12_S_16_11_14_13 > 12_S_16_11_14_13 > ZINC02213789-218 $$$$ ZINC02216285 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -9.8547 3.5586 0.6463 C 0 0 0 0 0 0 -8.4643 2.9922 0.4462 C 0 0 0 0 0 0 -8.2705 1.5988 0.3635 C 0 0 0 0 0 0 -6.9772 1.0734 0.1774 C 0 0 0 0 0 0 -5.8643 1.9346 0.0678 C 0 0 0 0 0 0 -6.0629 3.3307 0.1607 C 0 0 0 0 0 0 -7.3557 3.8563 0.3465 C 0 0 0 0 0 0 -4.6366 1.3983 -0.0898 N 0 0 0 0 0 0 -3.5173 1.7068 -0.8402 C 0 0 0 0 0 0 -2.4742 0.7756 -0.7400 N 0 0 0 0 0 0 -1.4153 1.0381 -1.4335 C 0 0 0 0 0 0 -1.3272 2.1766 -2.2289 N 0 0 0 0 0 0 -0.4993 2.3749 -2.7667 H 0 0 0 0 0 0 -2.3491 3.0618 -2.3118 C 0 0 0 0 0 0 -2.2299 4.0551 -3.0255 O 0 0 0 0 0 0 -3.5029 2.7886 -1.5651 N 0 0 0 0 0 0 -0.2941 0.2423 -1.4590 N 0 0 0 0 0 0 -10.0659 3.6703 1.7100 H 0 0 0 0 0 0 -9.9477 4.5363 0.1726 H 0 0 0 0 0 0 -10.6096 2.9025 0.2121 H 0 0 0 0 0 0 -9.1128 0.9267 0.4407 H 0 0 0 0 0 0 -6.8541 0.0022 0.1113 H 0 0 0 0 0 0 -5.2254 4.0102 0.0892 H 0 0 0 0 0 0 -7.4887 4.9265 0.4111 H 0 0 0 0 0 0 -4.5696 0.4905 0.3358 H 0 0 0 0 0 0 -0.2448 -0.6078 -0.9175 H 0 0 0 0 0 0 0.5450 0.4207 -1.9870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC02216285 > -61.4559 > 0.000102436 > 1 > ZINC02216285-219 $$$$ ZINC02216285 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -9.8386 3.5221 0.6083 C 0 0 0 0 0 0 -8.4468 2.9563 0.4157 C 0 0 0 0 0 0 -8.2503 1.5623 0.3523 C 0 0 0 0 0 0 -6.9557 1.0368 0.1758 C 0 0 0 0 0 0 -5.8446 1.8978 0.0540 C 0 0 0 0 0 0 -6.0451 3.2940 0.1304 C 0 0 0 0 0 0 -7.3390 3.8206 0.3074 C 0 0 0 0 0 0 -4.6176 1.3591 -0.0929 N 0 0 0 0 0 0 -3.5092 1.6522 -0.8551 C 0 0 0 0 0 0 -2.5485 0.7477 -0.7659 N 0 0 0 0 0 0 -1.5123 1.0627 -1.5199 C 0 0 0 0 0 0 -1.3425 2.1149 -2.2910 N 0 0 0 0 0 0 -3.1648 4.4622 -2.9059 H 0 0 0 0 0 0 -2.3997 2.9097 -2.2631 C 0 0 0 0 0 0 -2.3419 4.0189 -3.0258 O 0 0 0 0 0 0 -3.5183 2.7639 -1.5798 N 0 0 0 0 0 0 -0.4760 0.1814 -1.4941 N 0 0 0 0 0 0 -10.0560 3.6322 1.6709 H 0 0 0 0 0 0 -9.9303 4.5003 0.1353 H 0 0 0 0 0 0 -10.5905 2.8656 0.1695 H 0 0 0 0 0 0 -9.0905 0.8889 0.4392 H 0 0 0 0 0 0 -6.8288 -0.0348 0.1282 H 0 0 0 0 0 0 -5.2082 3.9727 0.0576 H 0 0 0 0 0 0 -7.4736 4.8909 0.3620 H 0 0 0 0 0 0 -4.5239 0.4419 0.3099 H 0 0 0 0 0 0 -0.4662 -0.4986 -0.7528 H 0 0 0 0 0 0 0.3983 0.4971 -1.8809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC02216285 > -218.873 > 6.7653e-05 > 1 > ZINC02216285-220 $$$$ ZINC02216285 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -9.8386 3.5221 0.6083 C 0 0 0 0 0 0 -8.4468 2.9563 0.4157 C 0 0 0 0 0 0 -8.2503 1.5623 0.3523 C 0 0 0 0 0 0 -6.9557 1.0368 0.1758 C 0 0 0 0 0 0 -5.8446 1.8978 0.0540 C 0 0 0 0 0 0 -6.0451 3.2940 0.1304 C 0 0 0 0 0 0 -7.3390 3.8206 0.3074 C 0 0 0 0 0 0 -4.6176 1.3591 -0.0929 N 0 0 0 0 0 0 -3.5092 1.6522 -0.8551 C 0 0 0 0 0 0 -2.5485 0.7477 -0.7659 N 0 0 0 0 0 0 -1.5123 1.0627 -1.5199 C 0 0 0 0 0 0 -1.3425 2.1149 -2.2910 N 0 0 0 0 0 0 -3.1648 4.4622 -2.9059 H 0 0 0 0 0 0 -2.3997 2.9097 -2.2631 C 0 0 0 0 0 0 -2.3419 4.0189 -3.0258 O 0 0 0 0 0 0 -3.5183 2.7639 -1.5798 N 0 0 0 0 0 0 -0.4760 0.1814 -1.4941 N 0 0 0 0 0 0 -10.0560 3.6322 1.6709 H 0 0 0 0 0 0 -9.9303 4.5003 0.1353 H 0 0 0 0 0 0 -10.5905 2.8656 0.1695 H 0 0 0 0 0 0 -9.0905 0.8889 0.4392 H 0 0 0 0 0 0 -6.8288 -0.0348 0.1282 H 0 0 0 0 0 0 -5.2082 3.9727 0.0576 H 0 0 0 0 0 0 -7.4736 4.8909 0.3620 H 0 0 0 0 0 0 -4.5239 0.4419 0.3099 H 0 0 0 0 0 0 -0.4662 -0.4986 -0.7528 H 0 0 0 0 0 0 0.3983 0.4971 -1.8809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC02216285 > -218.873 > 6.7653e-05 > 1 > ZINC02216285-221 $$$$ ZINC02243888 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0840 0.9764 0.0025 C 0 0 0 0 0 0 -0.6942 1.5483 1.2902 C 0 0 0 0 0 0 -0.7373 3.0751 1.2909 C 0 0 0 0 0 0 -1.8031 3.7626 0.8066 C 0 0 0 0 0 0 -1.8478 5.2382 0.8074 C 0 0 0 0 0 0 -2.9519 6.0094 0.3714 C 0 0 0 0 0 0 -2.8783 7.4161 0.4252 C 0 0 0 0 0 0 -1.7129 8.0251 0.9216 C 0 0 0 0 0 0 -0.7114 5.9051 1.3182 C 0 0 0 0 0 0 0.3750 5.1348 1.8083 N 0 0 0 0 0 0 1.1829 5.6029 2.1855 H 0 0 0 0 0 0 0.4269 3.7906 1.8472 C 0 0 0 0 0 0 1.4190 3.2481 2.3238 O 0 0 0 0 0 0 -1.5768 9.3476 0.9995 N 0 0 0 0 0 0 -2.8535 3.1205 0.2644 O 0 0 0 0 0 0 -0.0791 -0.1141 0.0303 H 0 0 0 0 0 0 0.9481 1.3029 -0.1306 H 0 0 0 0 0 0 -0.6525 1.2781 -0.8777 H 0 0 0 0 0 0 -1.7018 1.1501 1.4182 H 0 0 0 0 0 0 -0.1350 1.1867 2.1552 H 0 0 0 0 0 0 -3.8547 5.5425 0.0065 H 0 0 0 0 0 0 -3.7183 8.0118 0.0910 H 0 0 0 0 0 0 -2.3124 9.9778 0.7001 H 0 0 0 0 0 0 -0.7559 9.8211 1.3525 H 0 0 0 0 0 0 -3.2093 3.6186 -0.4547 H 0 0 0 0 0 0 -0.6884 7.2645 1.3466 N 0 3 0 0 0 0 0.1312 7.7526 1.7106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 14 1 0 0 0 8 26 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 26 27 1 0 0 0 M CHG 1 26 1 M END > ZINC02243888 > 28.9691 > 8.35614e-05 > 1 > ZINC02243888-222 $$$$ ZINC02243888 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.1766 1.0220 0.0113 C 0 0 0 0 0 0 -0.8174 1.6215 1.2706 C 0 0 0 0 0 0 -0.8127 3.1485 1.2645 C 0 0 0 0 0 0 -1.8704 3.8750 0.6683 C 0 0 0 0 0 0 -1.8382 5.2849 0.7138 C 0 0 0 0 0 0 -2.8500 6.0914 0.1523 C 0 0 0 0 0 0 -2.7414 7.4964 0.2429 C 0 0 0 0 0 0 -1.6265 8.0617 0.8906 C 0 0 0 0 0 0 -0.7453 5.9027 1.3493 C 0 0 0 0 0 0 0.2657 5.2301 1.9081 N 0 0 0 0 0 0 1.3103 2.3106 2.2659 H 0 0 0 0 0 0 0.2392 3.8836 1.8686 C 0 0 0 0 0 0 1.2955 3.2382 2.4352 O 0 0 0 0 0 0 -1.4632 9.3855 1.0112 N 0 0 0 0 0 0 -2.9126 3.2363 0.0495 O 0 0 0 0 0 0 -0.1978 -0.0685 0.0457 H 0 0 0 0 0 0 0.8665 1.3240 -0.0925 H 0 0 0 0 0 0 -0.7011 1.3297 -0.8942 H 0 0 0 0 0 0 -1.8406 1.2583 1.3730 H 0 0 0 0 0 0 -0.3061 1.2485 2.1589 H 0 0 0 0 0 0 -3.6970 5.6335 -0.3396 H 0 0 0 0 0 0 -3.5227 8.1087 -0.1901 H 0 0 0 0 0 0 -2.1356 10.0436 0.6435 H 0 0 0 0 0 0 -0.6670 9.7958 1.4763 H 0 0 0 0 0 0 -2.8269 2.2935 0.0119 H 0 0 0 0 0 0 -0.6899 7.2465 1.4076 N 0 3 0 0 0 0 0.1369 7.6046 1.8859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 14 1 0 0 0 8 26 2 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 26 27 1 0 0 0 M CHG 1 26 1 M END > ZINC02243888 > -47.5324 > 6.43805e-05 > 1 > ZINC02243888-223 $$$$ ZINC02274788 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.0581 1.1811 -0.4807 C 0 0 0 0 0 0 1.1552 1.8675 -0.2867 C 0 0 0 0 0 0 1.1212 3.2047 0.1555 C 0 0 0 0 0 0 -0.1413 3.7751 0.4184 C 0 0 0 0 0 0 -1.3082 3.1256 0.2297 N 0 0 0 0 0 0 -1.2614 1.8540 -0.2110 C 0 0 0 0 0 0 2.3978 3.9533 0.3950 C 0 0 0 0 0 0 3.4141 3.3617 0.7516 O 0 0 0 0 0 0 2.3823 5.2669 0.1329 N 0 0 0 0 0 0 3.5473 6.1266 0.2820 C 0 0 0 0 0 0 3.1966 7.5813 -0.0559 C 0 0 0 0 0 0 4.4033 8.5267 0.0912 C 0 0 0 0 0 0 4.0729 9.9840 -0.2391 C 0 0 0 0 0 0 2.9453 10.3092 -0.6095 O 0 0 0 0 0 0 5.0670 10.8708 -0.1047 N 0 0 0 0 0 0 4.8540 12.2151 -0.3998 N 0 0 0 0 0 0 -0.0666 0.1575 -0.8249 H 0 0 0 0 0 0 2.0973 1.3739 -0.4797 H 0 0 0 0 0 0 -0.2274 4.7875 0.7857 H 0 0 0 0 0 0 -2.2105 1.3573 -0.3489 H 0 0 0 0 0 0 1.5332 5.6854 -0.2126 H 0 0 0 0 0 0 3.9186 6.0537 1.3063 H 0 0 0 0 0 0 4.3440 5.7656 -0.3714 H 0 0 0 0 0 0 2.8161 7.6387 -1.0775 H 0 0 0 0 0 0 2.3887 7.9241 0.5934 H 0 0 0 0 0 0 4.7835 8.4817 1.1123 H 0 0 0 0 0 0 5.2098 8.1995 -0.5658 H 0 0 0 0 0 0 5.9893 10.5820 0.1889 H 0 0 0 0 0 0 4.0933 12.2623 -1.0794 H 0 0 0 0 0 0 4.5245 12.6897 0.4390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC02274788 > -37.0453 > 9.32202e-05 > 1 > ZINC02274788-224 $$$$ ZINC02279273 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.4503 0.7142 1.1879 C 0 0 0 0 0 0 4.5514 0.7599 -0.0641 C 0 0 0 0 0 0 3.5640 1.8862 0.0115 N 0 3 0 0 0 0 2.3312 1.4216 0.0157 C 0 0 0 0 0 0 1.1082 2.1444 0.0717 C 0 0 0 0 0 0 -0.0441 1.4215 0.0734 C 0 0 0 0 0 0 -0.0227 -0.0446 0.0101 C 0 0 0 0 0 0 1.1504 -0.7313 -0.0419 C 0 0 0 0 0 0 2.3516 0.0294 -0.0418 C 0 0 0 0 0 0 3.5971 -0.3966 -0.0949 N 0 3 0 0 0 0 4.0497 -1.5735 -0.1648 O 0 5 0 0 0 0 1.2341 -2.1154 -0.1031 N 0 0 0 0 0 0 0.0582 -2.8696 -0.2643 O 0 0 0 0 0 0 1.1515 3.5305 0.1300 N 0 0 0 0 0 0 -0.0387 4.2478 0.3459 O 0 0 0 0 0 0 3.9824 3.0766 0.0612 O 0 5 0 0 0 0 5.3897 0.8327 -1.3563 C 0 0 0 0 0 0 6.0994 -0.1615 1.1655 H 0 0 0 0 0 0 6.0746 1.6061 1.2477 H 0 0 0 0 0 0 4.8548 0.6637 2.0990 H 0 0 0 0 0 0 -1.0011 1.9226 0.1249 H 0 0 0 0 0 0 -0.9650 -0.5753 0.0025 H 0 0 0 0 0 0 2.1189 -2.6086 -0.2868 H 0 0 0 0 0 0 -0.1149 -3.2793 0.5730 H 0 0 0 0 0 0 2.0280 4.0512 0.2730 H 0 0 0 0 0 0 -0.2629 4.6514 -0.4823 H 0 0 0 0 0 0 4.7515 0.8639 -2.2389 H 0 0 0 0 0 0 6.0115 1.7282 -1.3633 H 0 0 0 0 0 0 6.0380 -0.0393 -1.4455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M CHG 4 3 1 10 1 11 -1 16 -1 M END > ZINC02279273 > 43.1093 > 8.90272e-05 > 1 > ZINC02279273-225 $$$$ ZINC02326910 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.6549 -2.2028 0.0530 C 0 0 0 0 0 0 -3.9815 -0.7074 0.0896 C 0 0 0 0 0 0 -2.7719 0.0336 0.0938 O 0 0 0 0 0 0 -2.8154 1.3800 0.1270 C 0 0 0 0 0 0 -3.8745 2.0103 0.1547 O 0 0 0 0 0 0 -1.4545 2.0116 0.1277 C 0 0 0 0 0 0 -0.2923 1.1887 0.1887 C 0 0 0 0 0 0 0.9630 1.6216 0.1992 N 0 0 0 0 0 0 1.1605 2.9503 0.1646 C 0 0 0 0 0 0 2.2680 3.7704 0.1581 C 0 0 0 0 0 0 1.7603 5.0926 0.1140 C 0 0 0 0 0 0 0.4504 5.1613 0.0574 N 0 0 0 0 0 0 0.0571 3.8373 0.0963 N 0 0 0 0 0 0 -1.2326 3.3811 0.0753 C 0 0 0 0 0 0 -2.1973 4.3220 0.0005 N 0 0 0 0 0 0 3.6648 3.2940 0.2645 C 0 0 0 0 0 0 4.0140 2.3480 0.9557 O 0 0 0 0 0 0 4.5484 3.9617 -0.4671 N 0 0 0 0 0 0 -3.0852 -2.4583 -0.8407 H 0 0 0 0 0 0 -3.0674 -2.4975 0.9229 H 0 0 0 0 0 0 -4.5678 -2.7985 0.0490 H 0 0 0 0 0 0 -4.5642 -0.4707 0.9811 H 0 0 0 0 0 0 -4.5820 -0.4314 -0.7785 H 0 0 0 0 0 0 -0.3868 0.1081 0.2325 H 0 0 0 0 0 0 2.3372 6.0069 0.1301 H 0 0 0 0 0 0 -1.9154 5.2943 0.0397 H 0 0 0 0 0 0 -3.1797 4.0928 0.0806 H 0 0 0 0 0 0 4.2686 4.7030 -1.0850 H 0 0 0 0 0 0 5.5054 3.6478 -0.4218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC02326910 > -13.0827 > 7.42301e-05 > 1 > ZINC02326910-226 $$$$ ZINC02357600 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -9.8836 4.9489 0.6640 C 0 0 0 0 0 0 -9.6738 3.5451 0.6186 O 0 0 0 0 0 0 -8.3875 3.0873 0.4372 C 0 0 0 0 0 0 -8.2115 1.6919 0.3657 C 0 0 0 0 0 0 -6.9329 1.1326 0.1807 C 0 0 0 0 0 0 -5.8019 1.9658 0.0591 C 0 0 0 0 0 0 -5.9705 3.3658 0.1389 C 0 0 0 0 0 0 -7.2503 3.9236 0.3227 C 0 0 0 0 0 0 -4.5872 1.4012 -0.0987 N 0 0 0 0 0 0 -3.4626 1.6820 -0.8523 C 0 0 0 0 0 0 -2.4408 0.7278 -0.7521 N 0 0 0 0 0 0 -1.3780 0.9643 -1.4489 C 0 0 0 0 0 0 -1.2660 2.0987 -2.2473 N 0 0 0 0 0 0 -0.4350 2.2766 -2.7878 H 0 0 0 0 0 0 -2.2675 3.0068 -2.3298 C 0 0 0 0 0 0 -2.1277 3.9957 -3.0457 O 0 0 0 0 0 0 -3.4255 2.7617 -1.5796 N 0 0 0 0 0 0 -0.2753 0.1430 -1.4754 N 0 0 0 0 0 0 -9.3555 5.4038 1.5031 H 0 0 0 0 0 0 -9.5707 5.4291 -0.2642 H 0 0 0 0 0 0 -10.9466 5.1497 0.7964 H 0 0 0 0 0 0 -9.0718 1.0446 0.4516 H 0 0 0 0 0 0 -6.8372 0.0581 0.1248 H 0 0 0 0 0 0 -5.1187 4.0260 0.0581 H 0 0 0 0 0 0 -7.3295 4.9983 0.3725 H 0 0 0 0 0 0 -4.5385 0.4923 0.3280 H 0 0 0 0 0 0 -0.2440 -0.7072 -0.9326 H 0 0 0 0 0 0 0.5660 0.3003 -2.0067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02357600 > -61.5774 > 7.40508e-05 > 1 > ZINC02357600-227 $$$$ ZINC02357600 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -9.8717 4.9102 0.6305 C 0 0 0 0 0 0 -9.6611 3.5069 0.5764 O 0 0 0 0 0 0 -8.3736 3.0494 0.4041 C 0 0 0 0 0 0 -8.1950 1.6537 0.3483 C 0 0 0 0 0 0 -6.9147 1.0950 0.1747 C 0 0 0 0 0 0 -5.7857 1.9288 0.0451 C 0 0 0 0 0 0 -5.9562 3.3285 0.1108 C 0 0 0 0 0 0 -7.2373 3.8865 0.2850 C 0 0 0 0 0 0 -4.5712 1.3630 -0.0996 N 0 0 0 0 0 0 -3.4590 1.6253 -0.8677 C 0 0 0 0 0 0 -2.5176 0.7018 -0.7728 N 0 0 0 0 0 0 -1.4772 0.9876 -1.5327 C 0 0 0 0 0 0 -1.2880 2.0289 -2.3139 N 0 0 0 0 0 0 -3.0619 4.4080 -2.9484 H 0 0 0 0 0 0 -2.3280 2.8462 -2.2904 C 0 0 0 0 0 0 -2.2488 3.9464 -3.0643 O 0 0 0 0 0 0 -3.4475 2.7306 -1.6022 N 0 0 0 0 0 0 -0.4598 0.0847 -1.5019 N 0 0 0 0 0 0 -9.3435 5.3603 1.4721 H 0 0 0 0 0 0 -9.5595 5.3961 -0.2949 H 0 0 0 0 0 0 -10.9348 5.1094 0.7645 H 0 0 0 0 0 0 -9.0534 1.0048 0.4403 H 0 0 0 0 0 0 -6.8147 0.0203 0.1349 H 0 0 0 0 0 0 -5.1045 3.9877 0.0310 H 0 0 0 0 0 0 -7.3188 4.9612 0.3262 H 0 0 0 0 0 0 -4.4952 0.4468 0.3100 H 0 0 0 0 0 0 -0.4626 -0.5913 -0.7570 H 0 0 0 0 0 0 0.4193 0.3759 -1.8968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02357600 > -219.857 > 0.000112452 > 1 > ZINC02357600-228 $$$$ ZINC02357600 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -9.8717 4.9102 0.6305 C 0 0 0 0 0 0 -9.6611 3.5069 0.5764 O 0 0 0 0 0 0 -8.3736 3.0494 0.4041 C 0 0 0 0 0 0 -8.1950 1.6537 0.3483 C 0 0 0 0 0 0 -6.9147 1.0950 0.1747 C 0 0 0 0 0 0 -5.7857 1.9288 0.0451 C 0 0 0 0 0 0 -5.9562 3.3285 0.1108 C 0 0 0 0 0 0 -7.2373 3.8865 0.2850 C 0 0 0 0 0 0 -4.5712 1.3630 -0.0996 N 0 0 0 0 0 0 -3.4590 1.6253 -0.8677 C 0 0 0 0 0 0 -2.5176 0.7018 -0.7728 N 0 0 0 0 0 0 -1.4772 0.9876 -1.5327 C 0 0 0 0 0 0 -1.2880 2.0289 -2.3139 N 0 0 0 0 0 0 -3.0619 4.4080 -2.9484 H 0 0 0 0 0 0 -2.3280 2.8462 -2.2904 C 0 0 0 0 0 0 -2.2488 3.9464 -3.0643 O 0 0 0 0 0 0 -3.4475 2.7306 -1.6022 N 0 0 0 0 0 0 -0.4598 0.0847 -1.5019 N 0 0 0 0 0 0 -9.3435 5.3603 1.4721 H 0 0 0 0 0 0 -9.5595 5.3961 -0.2949 H 0 0 0 0 0 0 -10.9348 5.1094 0.7645 H 0 0 0 0 0 0 -9.0534 1.0048 0.4403 H 0 0 0 0 0 0 -6.8147 0.0203 0.1349 H 0 0 0 0 0 0 -5.1045 3.9877 0.0310 H 0 0 0 0 0 0 -7.3188 4.9612 0.3262 H 0 0 0 0 0 0 -4.4952 0.4468 0.3100 H 0 0 0 0 0 0 -0.4626 -0.5913 -0.7570 H 0 0 0 0 0 0 0.4193 0.3759 -1.8968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02357600 > -219.857 > 0.000112452 > 1 > ZINC02357600-229 $$$$ ZINC02451329 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -4.9876 3.5021 0.0502 C 0 0 0 0 0 0 -3.7006 2.9092 -0.0358 O 0 0 0 0 0 0 -3.5924 1.5373 0.0767 C 0 0 0 0 0 0 -4.7216 0.6774 0.0636 C 0 0 0 0 0 0 -4.5683 -0.7185 0.1518 C 0 0 0 0 0 0 -3.2851 -1.2806 0.2547 C 0 0 0 0 0 0 -2.1563 -0.4422 0.2686 C 0 0 0 0 0 0 -2.2963 0.9630 0.1769 C 0 0 0 0 0 0 -1.0606 1.8186 0.2207 C 0 0 0 0 0 0 -0.9645 2.8028 0.9516 O 0 0 0 0 0 0 -0.0739 1.4158 -0.5841 N 0 0 0 0 0 0 1.2731 1.9674 -0.6047 C 0 0 0 0 0 0 2.2746 0.8449 -0.3379 C 0 0 0 0 0 0 2.0048 -0.3136 -0.6631 O 0 0 0 0 0 0 3.4348 1.1805 0.2402 N 0 0 0 0 0 0 4.4030 0.2104 0.4939 N 0 0 0 0 0 0 -5.6095 3.2284 -0.8028 H 0 0 0 0 0 0 -5.4952 3.2249 0.9751 H 0 0 0 0 0 0 -4.8824 4.5869 0.0454 H 0 0 0 0 0 0 -5.7248 1.0650 -0.0207 H 0 0 0 0 0 0 -5.4386 -1.3584 0.1410 H 0 0 0 0 0 0 -3.1662 -2.3522 0.3285 H 0 0 0 0 0 0 -1.1749 -0.8855 0.3659 H 0 0 0 0 0 0 -0.2079 0.5578 -1.0985 H 0 0 0 0 0 0 1.4681 2.3943 -1.5884 H 0 0 0 0 0 0 1.4007 2.7664 0.1279 H 0 0 0 0 0 0 3.6291 2.1377 0.4991 H 0 0 0 0 0 0 4.2831 -0.1395 1.4431 H 0 0 0 0 0 0 4.2257 -0.5742 -0.1352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC02451329 > -9.23049 > 6.18054e-05 > 1 > ZINC02451329-230 $$$$ ZINC02454955 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -5.8085 -2.7416 -0.0712 C 0 0 0 0 0 0 -5.8548 -1.3230 -0.1077 O 0 0 0 0 0 0 -4.6623 -0.6332 -0.0965 C 0 0 0 0 0 0 -4.7382 0.7724 -0.1448 C 0 0 0 0 0 0 -3.5702 1.5595 -0.1373 C 0 0 0 0 0 0 -2.2992 0.9517 -0.0693 C 0 0 0 0 0 0 -2.2157 -0.4596 -0.0371 C 0 0 0 0 0 0 -3.3855 -1.2456 -0.0459 C 0 0 0 0 0 0 -1.0627 1.8031 -0.0769 C 0 0 0 0 0 0 -1.0300 2.8836 -0.6617 O 0 0 0 0 0 0 -0.0365 1.3293 0.6321 N 0 0 0 0 0 0 1.3051 1.8942 0.6526 C 0 0 0 0 0 0 2.3040 0.8111 0.2483 C 0 0 0 0 0 0 2.0476 -0.3755 0.4651 O 0 0 0 0 0 0 3.4464 1.2098 -0.3251 N 0 0 0 0 0 0 4.4111 0.2758 -0.6990 N 0 0 0 0 0 0 -5.3299 -3.1015 0.8406 H 0 0 0 0 0 0 -6.8248 -3.1349 -0.0868 H 0 0 0 0 0 0 -5.2854 -3.1457 -0.9389 H 0 0 0 0 0 0 -5.7054 1.2512 -0.1922 H 0 0 0 0 0 0 -3.6498 2.6367 -0.1830 H 0 0 0 0 0 0 -1.2548 -0.9540 -0.0177 H 0 0 0 0 0 0 -3.2753 -2.3187 -0.0189 H 0 0 0 0 0 0 -0.1314 0.4137 1.0458 H 0 0 0 0 0 0 1.3970 2.7552 -0.0122 H 0 0 0 0 0 0 1.5345 2.2351 1.6621 H 0 0 0 0 0 0 3.6316 2.1891 -0.4917 H 0 0 0 0 0 0 4.2550 -0.5682 -0.1456 H 0 0 0 0 0 0 4.2674 0.0200 -1.6745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC02454955 > -21.2858 > 0.000159011 > 1 > ZINC02454955-231 $$$$ ZINC02455298 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.8623 -2.4963 0.3958 C 0 0 0 0 0 0 -2.4256 -2.9344 0.0980 C 0 0 0 0 0 0 -1.3984 -1.9661 -0.1202 C 0 0 0 0 0 0 -0.0690 -2.3975 -0.3367 C 0 0 0 0 0 0 0.2560 -3.7629 -0.3338 C 0 0 0 0 0 0 -0.7554 -4.7160 -0.1377 C 0 0 0 0 0 0 -2.0962 -4.3224 0.0613 C 0 0 0 0 0 0 -3.1076 -5.3866 0.2209 N 0 3 0 0 0 0 -2.8293 -6.3249 0.9608 O 0 0 0 0 0 0 -4.1519 -5.3037 -0.4175 O 0 5 0 0 0 0 -1.6809 -0.4880 -0.1732 C 0 0 0 0 0 0 -2.6438 -0.0297 -0.7838 O 0 0 0 0 0 0 -0.8181 0.2745 0.5004 N 0 0 0 0 0 0 -0.7677 1.7291 0.4573 C 0 0 0 0 0 0 0.6286 2.1635 0.0135 C 0 0 0 0 0 0 1.5963 1.4254 0.2126 O 0 0 0 0 0 0 0.7429 3.3608 -0.5748 N 0 0 0 0 0 0 1.9904 3.8290 -0.9840 N 0 0 0 0 0 0 -4.4162 -2.3678 -0.5349 H 0 0 0 0 0 0 -4.3947 -3.2181 1.0142 H 0 0 0 0 0 0 -3.9024 -1.5579 0.9480 H 0 0 0 0 0 0 0.7165 -1.6768 -0.5223 H 0 0 0 0 0 0 1.2761 -4.0795 -0.4992 H 0 0 0 0 0 0 -0.5077 -5.7679 -0.1533 H 0 0 0 0 0 0 -0.0180 -0.1775 0.9190 H 0 0 0 0 0 0 -1.5196 2.1456 -0.2157 H 0 0 0 0 0 0 -0.9665 2.1238 1.4536 H 0 0 0 0 0 0 -0.0662 3.9470 -0.7259 H 0 0 0 0 0 0 2.7001 3.3318 -0.4437 H 0 0 0 0 0 0 2.1359 3.5815 -1.9614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02455298 > -0.919763 > 9.47932e-05 > 1 > ZINC02455298-232 $$$$ ZINC02471329 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.4497 1.0696 0.6022 C 0 0 0 0 0 0 -1.5291 1.8322 0.1206 C 0 0 0 0 0 0 -1.3371 3.1871 -0.2072 C 0 0 0 0 0 0 -0.0695 3.7852 -0.0587 C 0 0 0 0 0 0 1.0216 3.0227 0.4193 C 0 0 0 0 0 0 0.8197 1.6609 0.7526 C 0 0 0 0 0 0 2.3200 3.7113 0.5531 C 0 0 0 0 0 0 2.4153 5.0199 0.2219 C 0 0 0 0 0 0 1.2435 5.7910 -0.2894 C 0 0 0 0 0 0 1.3375 6.9738 -0.6222 O 0 0 0 0 0 0 0.0652 5.1140 -0.3890 O 0 0 0 0 0 0 3.5964 5.7284 0.2693 N 0 0 0 0 0 0 3.3787 2.9225 1.0073 N 0 0 0 0 0 0 4.5806 3.3120 1.7338 C 0 0 0 0 0 0 5.8459 3.1499 0.8763 C 0 0 0 0 0 0 5.9723 4.2319 -0.0258 O 0 0 0 0 0 0 -0.5960 0.0301 0.8588 H 0 0 0 0 0 0 -2.5042 1.3813 0.0050 H 0 0 0 0 0 0 -2.1657 3.7753 -0.5741 H 0 0 0 0 0 0 1.6249 1.0523 1.1312 H 0 0 0 0 0 0 4.4550 5.1820 0.1590 H 0 0 0 0 0 0 3.5873 6.6034 -0.2356 H 0 0 0 0 0 0 3.1960 1.9328 1.0262 H 0 0 0 0 0 0 4.4991 4.3163 2.1509 H 0 0 0 0 0 0 4.6560 2.6469 2.5946 H 0 0 0 0 0 0 6.7263 3.1422 1.5205 H 0 0 0 0 0 0 5.8362 2.2023 0.3355 H 0 0 0 0 0 0 6.7025 4.0613 -0.6038 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC02471329 > 7.69296 > 8.44587e-05 > 1 > ZINC02471329-233 $$$$ ZINC02478881 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 1.8917 2.5224 -1.5884 C 0 0 0 0 0 0 1.5221 1.6372 -0.0432 S 0 0 0 0 0 0 1.4929 2.5890 1.0738 O 0 0 0 0 0 0 2.3334 0.4159 0.0096 O 0 0 0 0 0 0 -0.0932 1.0893 -0.2744 N 0 0 0 0 0 0 -1.2472 1.7739 -0.3887 C 0 0 0 0 0 0 -1.3203 3.1743 -0.2204 C 0 0 0 0 0 0 -2.5513 3.8451 -0.3511 C 0 0 0 0 0 0 -3.7340 3.1330 -0.6489 C 0 0 0 0 0 0 -3.6554 1.7342 -0.8223 C 0 0 0 0 0 0 -2.4261 1.0606 -0.6881 C 0 0 0 0 0 0 -5.0208 3.8394 -0.7951 C 0 0 0 0 0 0 -5.9054 3.5061 -1.7542 C 0 0 0 0 0 0 -5.2541 4.8156 0.1631 N 0 0 0 0 0 0 -6.5410 5.3773 0.2334 O 0 0 0 0 0 0 1.2122 3.3631 -1.6987 H 0 0 0 0 0 0 2.9172 2.8824 -1.5341 H 0 0 0 0 0 0 1.7870 1.8352 -2.4245 H 0 0 0 0 0 0 -0.1742 0.0866 -0.2152 H 0 0 0 0 0 0 -0.4432 3.7550 0.0214 H 0 0 0 0 0 0 -2.5795 4.9178 -0.2281 H 0 0 0 0 0 0 -4.5469 1.1667 -1.0460 H 0 0 0 0 0 0 -2.4022 -0.0112 -0.8210 H 0 0 0 0 0 0 -6.8615 4.0000 -1.8450 H 0 0 0 0 0 0 -5.6894 2.7287 -2.4717 H 0 0 0 0 0 0 -4.7674 4.8058 1.0531 H 0 0 0 0 0 0 -6.5030 6.1842 -0.2610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC02478881 > -51.1002 > 9.60956e-05 > 1 > ZINC02478881-234 $$$$ ZINC02518973 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -3.1704 0.5134 -1.0687 C 0 0 0 0 0 0 -3.8485 -0.6485 -0.6010 C 0 0 0 0 0 0 -3.8165 -0.6394 0.7669 C 0 0 0 0 0 0 -3.1187 0.4959 1.1314 N 0 0 0 0 0 0 -2.9284 0.7702 2.0888 H 0 0 0 0 0 0 -2.7145 1.2078 0.0186 C 0 0 0 0 0 0 -1.9247 2.4829 0.1281 C 0 0 0 0 0 0 -0.4041 2.2663 0.1297 C 0 0 0 0 0 0 0.3429 3.1805 0.4759 O 0 0 0 0 0 0 0.0620 1.0696 -0.2552 N 0 0 0 0 0 0 1.4315 0.8134 -0.2974 N 0 0 0 0 0 0 -4.3824 -1.5916 1.7841 C 0 0 0 0 0 0 -5.8173 -1.2515 2.2134 C 0 0 0 0 0 0 -6.2962 -1.7790 3.2164 O 0 0 0 0 0 0 -6.5085 -0.3794 1.4656 N 0 0 0 0 0 0 -7.8225 -0.0431 1.7870 N 0 0 0 0 0 0 -3.0265 0.8037 -2.1009 H 0 0 0 0 0 0 -4.3184 -1.4092 -1.2100 H 0 0 0 0 0 0 -2.1987 3.0222 1.0352 H 0 0 0 0 0 0 -2.1693 3.1421 -0.7051 H 0 0 0 0 0 0 -0.5922 0.3435 -0.5232 H 0 0 0 0 0 0 1.9096 1.7120 -0.3774 H 0 0 0 0 0 0 1.7199 0.4019 0.5883 H 0 0 0 0 0 0 -4.3833 -2.6049 1.3817 H 0 0 0 0 0 0 -3.7515 -1.6163 2.6730 H 0 0 0 0 0 0 -6.0691 0.0370 0.6529 H 0 0 0 0 0 0 -8.2041 -0.8025 2.3529 H 0 0 0 0 0 0 -7.8186 0.7899 2.3725 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC02518973 > 18.7301 > 0.000128986 > 1 > ZINC02518973-235 $$$$ ZINC02519077 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 5.2291 -2.6265 -0.8133 C 0 0 0 0 0 0 3.8863 -1.9241 -0.8567 C 0 0 0 0 0 0 3.2339 -1.6666 0.3022 C 0 0 0 0 0 0 1.9689 -0.9476 0.5604 C 0 0 0 0 0 0 0.9516 -1.6486 1.2346 C 0 0 0 0 0 0 -0.2776 -1.0318 1.5466 C 0 0 0 0 0 0 -0.4722 0.3183 1.1910 C 0 0 0 0 0 0 0.5367 1.0540 0.5404 C 0 0 0 0 0 0 1.7643 0.4144 0.2179 C 0 0 0 0 0 0 0.2554 2.4651 0.2187 N 0 3 0 0 0 0 0.8224 3.3402 0.8698 O 0 0 0 0 0 0 -0.6567 2.6890 -0.5764 O 0 5 0 0 0 0 -1.3400 -1.7841 2.2397 N 0 3 0 0 0 0 -2.3972 -1.2090 2.4849 O 0 0 0 0 0 0 -1.1236 -2.9522 2.5516 O 0 5 0 0 0 0 3.4966 -1.6064 -2.1542 N 0 0 0 0 0 0 2.3749 -0.7903 -2.3251 O 0 0 0 0 0 0 5.1293 -3.5943 -0.3218 H 0 0 0 0 0 0 5.6423 -2.7940 -1.8083 H 0 0 0 0 0 0 5.9414 -2.0254 -0.2472 H 0 0 0 0 0 0 3.7179 -1.9990 1.2066 H 0 0 0 0 0 0 1.1171 -2.6812 1.5017 H 0 0 0 0 0 0 -1.4035 0.8131 1.4199 H 0 0 0 0 0 0 4.2098 -1.3993 -2.8365 H 0 0 0 0 0 0 2.4633 -0.0915 -1.6300 H 0 0 0 0 0 0 2.7469 1.0860 -0.4550 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 M CHG 5 10 1 12 -1 13 1 15 -1 26 -1 M END > ZINC02519077 > 21.9089 > 0.000283589 > 1 > ZINC02519077-236 $$$$ ZINC02519115 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 1.4539 1.4923 -1.0817 C 0 0 0 0 0 0 0.0851 0.8847 -0.8531 C 0 0 0 0 0 0 -0.1799 0.2039 0.2831 C 0 0 0 0 0 0 -1.4664 -0.3663 0.7184 C 0 0 0 0 0 0 -2.6427 0.4211 0.7111 C 0 0 0 0 0 0 -3.8730 -0.1169 1.1440 C 0 0 0 0 0 0 -3.9278 -1.4498 1.5890 C 0 0 0 0 0 0 -2.7662 -2.2351 1.5970 C 0 0 0 0 0 0 -1.5403 -1.7061 1.1622 C 0 0 0 0 0 0 -0.4459 -2.5257 1.1601 O 0 0 0 0 0 0 -2.8112 -3.5284 2.0184 O 0 0 0 0 0 0 -5.0840 -2.0207 2.0169 O 0 0 0 0 0 0 -0.7905 1.0825 -1.9122 N 0 0 0 0 0 0 -1.6377 0.0094 -2.2311 O 0 0 0 0 0 0 2.2198 0.7164 -1.0543 H 0 0 0 0 0 0 1.5281 2.0003 -2.0441 H 0 0 0 0 0 0 1.6789 2.2195 -0.3006 H 0 0 0 0 0 0 0.6219 0.0974 1.0001 H 0 0 0 0 0 0 -2.5984 1.4503 0.3850 H 0 0 0 0 0 0 -4.7678 0.4885 1.1429 H 0 0 0 0 0 0 0.2520 -2.1478 0.6440 H 0 0 0 0 0 0 -1.9191 -3.8456 1.9283 H 0 0 0 0 0 0 -4.8582 -2.9125 2.2586 H 0 0 0 0 0 0 -0.4754 1.5674 -2.7450 H 0 0 0 0 0 0 -2.4459 0.1555 -1.7572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 M END > ZINC02519115 > -12.1768 > 0.000101981 > 1 > ZINC02519115-237 $$$$ ZINC02523127 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -5.3176 -3.0500 -1.7014 C 0 0 0 0 0 0 -4.7292 -2.9077 0.0159 S 0 0 0 0 0 0 -3.9904 -4.1355 0.3360 O 0 0 0 0 0 0 -5.8651 -2.4786 0.8411 O 0 0 0 0 0 0 -3.5469 -1.5628 -0.0120 C 0 0 0 0 0 0 -3.9844 -0.2426 0.2100 C 0 0 0 0 0 0 -3.0507 0.8155 0.1988 C 0 0 0 0 0 0 -1.6795 0.5530 -0.0379 C 0 0 0 0 0 0 -1.2535 -0.7759 -0.2783 C 0 0 0 0 0 0 -2.1887 -1.8328 -0.2693 C 0 0 0 0 0 0 -0.7086 1.6510 -0.0254 C 0 0 0 0 0 0 -1.8096 2.9701 -1.1734 H 0 0 0 0 0 0 0.4786 1.5326 0.6048 N 0 0 0 0 0 0 1.2826 2.6835 0.5890 O 0 0 0 0 0 0 -4.4794 -3.2830 -2.3539 H 0 0 0 0 0 0 -6.0438 -3.8608 -1.7392 H 0 0 0 0 0 0 -5.7967 -2.1201 -1.9986 H 0 0 0 0 0 0 -5.0323 -0.0592 0.4124 H 0 0 0 0 0 0 -3.3960 1.8218 0.3978 H 0 0 0 0 0 0 -0.2132 -1.0004 -0.4743 H 0 0 0 0 0 0 -1.8759 -2.8557 -0.4383 H 0 0 0 0 0 0 0.7030 0.9094 1.3779 H 0 0 0 0 0 0 2.0364 2.4601 0.0515 H 0 0 0 0 0 0 -0.9726 2.8074 -0.6369 N 0 3 0 0 0 0 -0.2899 3.5393 -0.4773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 21 1 0 0 0 11 13 1 0 0 0 11 24 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 24 25 1 0 0 0 M CHG 1 24 1 M END > ZINC02523127 > -5.16163 > 0.00016038 > 1 > ZINC02523127-238 $$$$ ZINC02534377 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -5.0963 1.5527 2.0674 C 0 0 0 0 0 0 -5.0069 1.8936 0.5694 C 0 0 2 0 0 0 -5.5823 2.8067 0.4060 H 0 0 0 0 0 0 -5.6165 0.7952 -0.3164 C 0 0 0 0 0 0 -5.5192 -0.3911 0.0012 O 0 0 0 0 0 0 -6.2308 1.1880 -1.4408 N 0 0 0 0 0 0 -6.8170 0.2517 -2.2908 N 0 0 0 0 0 0 -3.6259 2.1546 0.1852 N 0 0 0 0 0 0 -2.5758 1.2592 0.0682 C 0 0 0 0 0 0 -1.4942 2.0095 -0.2809 C 0 0 0 0 0 0 -1.9411 3.3530 -0.3515 C 0 0 0 0 0 0 -3.2359 3.4333 -0.0637 N 0 0 0 0 0 0 -0.1352 1.5251 -0.5278 N 0 3 0 0 0 0 0.0675 0.3215 -0.4132 O 0 0 0 0 0 0 0.7168 2.3504 -0.8357 O 0 5 0 0 0 0 -4.5119 0.6653 2.3132 H 0 0 0 0 0 0 -4.7229 2.3767 2.6757 H 0 0 0 0 0 0 -6.1274 1.3610 2.3655 H 0 0 0 0 0 0 -6.2840 2.1676 -1.6856 H 0 0 0 0 0 0 -6.1439 -0.0183 -3.0060 H 0 0 0 0 0 0 -7.0159 -0.5845 -1.7395 H 0 0 0 0 0 0 -2.6820 0.1969 0.2392 H 0 0 0 0 0 0 -1.3834 4.2464 -0.5932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02534377 > 2_R_8_4_1_3 > 8.36173 > 0.00022888 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC02534377-239 $$$$ ZINC02534381 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 2.9247 2.9136 -1.3030 C 0 0 0 0 0 0 2.7138 1.7584 -0.2945 C 0 0 0 0 0 0 3.5763 2.0628 0.9536 C 0 0 0 0 0 0 3.1896 0.4157 -0.9043 C 0 0 0 0 0 0 3.9411 0.3939 -1.8806 O 0 0 0 0 0 0 2.7511 -0.7112 -0.3245 N 0 0 0 0 0 0 3.1427 -1.9636 -0.7964 N 0 0 0 0 0 0 1.2836 1.6685 0.0534 N 0 0 0 0 0 0 0.1844 1.8588 -0.7714 C 0 0 0 0 0 0 -0.9110 1.5969 -0.0062 C 0 0 0 0 0 0 -0.4294 1.2186 1.2701 C 0 0 0 0 0 0 0.8983 1.2339 1.2891 N 0 0 0 0 0 0 -2.3111 1.6787 -0.4254 N 0 3 0 0 0 0 -2.5362 2.0250 -1.5798 O 0 0 0 0 0 0 -3.1709 1.3950 0.4000 O 0 5 0 0 0 0 2.5102 3.8499 -0.9285 H 0 0 0 0 0 0 3.9855 3.0818 -1.4943 H 0 0 0 0 0 0 2.4646 2.7044 -2.2692 H 0 0 0 0 0 0 3.5307 1.2596 1.6904 H 0 0 0 0 0 0 4.6264 2.1919 0.6885 H 0 0 0 0 0 0 3.2457 2.9767 1.4474 H 0 0 0 0 0 0 2.1513 -0.6467 0.4909 H 0 0 0 0 0 0 2.4791 -2.2756 -1.5029 H 0 0 0 0 0 0 4.0424 -1.8486 -1.2652 H 0 0 0 0 0 0 0.2600 2.1612 -1.8054 H 0 0 0 0 0 0 -0.9826 0.9267 2.1515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02534381 > 13.445 > 0.000138788 > 1 > ZINC02534381-240 $$$$ ZINC02534383 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -2.5018 -0.0638 0.9330 C 0 0 0 0 0 0 -1.0353 -0.5068 1.0951 C 0 0 2 0 0 0 -0.6470 -0.0620 2.0120 H 0 0 0 0 0 0 -0.1384 -0.0420 -0.0756 C 0 0 0 0 0 0 0.0119 1.4013 -0.1306 N 0 0 0 0 0 0 0.9465 2.1882 0.5147 C 0 0 0 0 0 0 0.6660 3.4673 0.1402 C 0 0 0 0 0 0 -0.4456 3.3960 -0.7367 C 0 0 0 0 0 0 -0.8362 2.1366 -0.8940 N 0 0 0 0 0 0 1.3746 4.6765 0.5613 N 0 3 0 0 0 0 2.3145 4.5391 1.3370 O 0 0 0 0 0 0 0.9858 5.7508 0.1187 O 0 5 0 0 0 0 -0.9636 -2.0302 1.2495 C 0 0 0 0 0 0 -1.0290 -2.7604 0.2620 O 0 0 0 0 0 0 -0.8174 -2.5143 2.4902 N 0 0 0 0 0 0 -0.7547 -3.8889 2.7072 N 0 0 0 0 0 0 -3.1347 -0.4699 1.7229 H 0 0 0 0 0 0 -2.5958 1.0215 0.9666 H 0 0 0 0 0 0 -2.9093 -0.3993 -0.0219 H 0 0 0 0 0 0 -0.5454 -0.3880 -1.0281 H 0 0 0 0 0 0 0.8563 -0.4832 0.0056 H 0 0 0 0 0 0 1.7100 1.7904 1.1663 H 0 0 0 0 0 0 -0.9670 4.1928 -1.2474 H 0 0 0 0 0 0 -0.7951 -1.8989 3.2905 H 0 0 0 0 0 0 -1.3150 -4.3405 1.9830 H 0 0 0 0 0 0 0.2044 -4.2022 2.5679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC02534383 > 2_R_13_4_1_3 > -4.53724 > 0.000188579 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC02534383-241 $$$$ ZINC02537634 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -4.2045 4.2847 -2.6564 C 0 0 0 0 0 0 -3.4548 5.3872 -1.8890 C 0 0 0 0 0 0 -3.3897 5.1615 -0.3586 C 0 0 2 0 0 0 -4.4180 5.1450 0.0076 H 0 0 0 0 0 0 -2.6754 6.3023 0.3865 C 0 0 0 0 0 0 -1.9517 7.0981 -0.2142 O 0 0 0 0 0 0 -2.8739 6.3737 1.7100 N 0 0 0 0 0 0 -2.2784 7.3833 2.4642 N 0 0 0 0 0 0 -2.7734 3.8838 -0.0192 N 0 0 0 0 0 0 -1.5217 3.4112 -0.3733 C 0 0 0 0 0 0 -1.4225 2.1790 0.1981 C 0 0 0 0 0 0 -2.6370 1.9579 0.8949 C 0 0 0 0 0 0 -3.4485 3.0026 0.7675 N 0 0 0 0 0 0 -0.2841 1.2631 0.1107 N 0 3 0 0 0 0 -0.3684 0.1915 0.6988 O 0 0 0 0 0 0 0.6857 1.6259 -0.5457 O 0 5 0 0 0 0 -4.2578 4.5204 -3.7197 H 0 0 0 0 0 0 -3.7114 3.3171 -2.5596 H 0 0 0 0 0 0 -5.2259 4.1753 -2.2903 H 0 0 0 0 0 0 -3.9388 6.3450 -2.0860 H 0 0 0 0 0 0 -2.4463 5.4790 -2.2951 H 0 0 0 0 0 0 -3.4566 5.6902 2.1768 H 0 0 0 0 0 0 -1.3945 7.0434 2.8389 H 0 0 0 0 0 0 -2.0568 8.1524 1.8301 H 0 0 0 0 0 0 -0.8290 3.9709 -0.9855 H 0 0 0 0 0 0 -2.9446 1.1003 1.4760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC02537634 > 3_R_9_5_2_4 > 16.1461 > 7.43051e-05 > 1 > 3_R_9_5_2_4 > 3_R_9_5_2_4 > ZINC02537634-242 $$$$ ZINC02549495 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 1.9500 3.3476 -0.1759 C 0 0 0 0 0 0 1.4526 1.9433 -0.0095 C 0 0 0 0 0 0 2.0891 0.7309 0.0091 C 0 0 0 0 0 0 1.0868 -0.2485 0.2242 C 0 0 0 0 0 0 -0.1095 0.3118 0.3250 N 0 0 0 0 0 0 0.1091 1.6399 0.1682 N 0 0 0 0 0 0 -1.0385 2.5271 0.2172 C 0 0 0 0 0 0 -1.5138 2.7404 1.6636 C 0 0 0 0 0 0 -2.6987 3.6985 1.7392 C 0 0 0 0 0 0 -2.7019 4.7338 1.0743 O 0 0 0 0 0 0 -3.7067 3.3636 2.5548 N 0 0 0 0 0 0 -4.8119 4.2007 2.6859 N 0 0 0 0 0 0 3.5218 0.4535 -0.1578 N 0 3 0 0 0 0 3.8910 -0.7077 -0.0245 O 0 0 0 0 0 0 4.2711 1.3861 -0.4247 O 0 5 0 0 0 0 2.9735 3.4547 0.1814 H 0 0 0 0 0 0 1.9264 3.6434 -1.2246 H 0 0 0 0 0 0 1.3459 4.0557 0.3910 H 0 0 0 0 0 0 1.1879 -1.3213 0.3049 H 0 0 0 0 0 0 -0.7870 3.4745 -0.2604 H 0 0 0 0 0 0 -1.8386 2.0892 -0.3820 H 0 0 0 0 0 0 -1.7790 1.7806 2.1087 H 0 0 0 0 0 0 -0.7042 3.1548 2.2645 H 0 0 0 0 0 0 -3.6785 2.5116 3.0972 H 0 0 0 0 0 0 -4.5128 5.1443 2.4351 H 0 0 0 0 0 0 -5.5181 3.9265 2.0051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02549495 > -8.91547 > 9.53892e-05 > 1 > ZINC02549495-243 $$$$ ZINC02549512 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -0.6136 3.1459 -0.0990 C 0 0 0 0 0 0 -1.1403 1.8398 0.0640 C 0 0 0 0 0 0 -0.0760 0.9898 0.0603 C 0 0 0 0 0 0 1.0357 1.7922 -0.1126 N 0 0 0 0 0 0 0.7104 3.1082 -0.2000 N 0 0 0 0 0 0 2.4301 1.3947 -0.1615 C 0 0 0 0 0 0 3.1551 1.9627 -1.3966 C 0 0 0 0 0 0 4.6111 1.5103 -1.4730 C 0 0 0 0 0 0 4.9409 0.3945 -1.0719 O 0 0 0 0 0 0 5.4909 2.3753 -1.9938 N 0 0 0 0 0 0 6.8389 2.0375 -2.0864 N 0 0 0 0 0 0 -2.5502 1.4761 0.2126 N 0 3 0 0 0 0 -2.8171 0.2868 0.3466 O 0 0 0 0 0 0 -3.3779 2.3795 0.1927 O 0 5 0 0 0 0 -1.1338 4.0920 -0.1432 H 0 0 0 0 0 0 -0.0235 -0.0842 0.1627 H 0 0 0 0 0 0 2.9152 1.7354 0.7544 H 0 0 0 0 0 0 2.4794 0.3045 -0.1577 H 0 0 0 0 0 0 2.6483 1.6400 -2.3060 H 0 0 0 0 0 0 3.1159 3.0525 -1.3810 H 0 0 0 0 0 0 5.1997 3.2921 -2.3029 H 0 0 0 0 0 0 7.0314 1.3438 -1.3623 H 0 0 0 0 0 0 7.0048 1.5800 -2.9810 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC02549512 > -13.7033 > 5.08834e-05 > 1 > ZINC02549512-244 $$$$ ZINC02549517 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -0.0211 1.0657 0.2825 C 0 0 0 0 0 0 1.0647 1.8933 0.3386 C 0 0 0 0 0 0 0.6314 3.1659 0.0236 N 0 0 0 0 0 0 -0.6975 3.1998 -0.2150 N 0 0 0 0 0 0 -1.0922 1.9386 -0.0675 C 0 0 0 0 0 0 -2.4836 1.4692 -0.2409 N 0 3 0 0 0 0 -2.7084 0.2749 -0.0630 O 0 0 0 0 0 0 -3.3415 2.2890 -0.5551 O 0 5 0 0 0 0 1.4025 4.3942 -0.0240 C 0 0 0 0 0 0 1.1613 5.1870 -1.3233 C 0 0 0 0 0 0 1.9992 6.4614 -1.3918 C 0 0 0 0 0 0 3.1047 6.5141 -0.8533 O 0 0 0 0 0 0 1.4767 7.4966 -2.0619 N 0 0 0 0 0 0 2.1882 8.6878 -2.1814 N 0 0 0 0 0 0 -0.0623 0.0024 0.4646 H 0 0 0 0 0 0 2.0995 1.6863 0.5725 H 0 0 0 0 0 0 1.1373 4.9981 0.8449 H 0 0 0 0 0 0 2.4595 4.1425 0.0777 H 0 0 0 0 0 0 1.4068 4.5687 -2.1868 H 0 0 0 0 0 0 0.1057 5.4475 -1.4089 H 0 0 0 0 0 0 0.5709 7.4273 -2.5043 H 0 0 0 0 0 0 1.9359 9.3032 -1.4102 H 0 0 0 0 0 0 3.1784 8.4653 -2.0684 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 M CHG 2 6 1 8 -1 M END > ZINC02549517 > 13.168 > 0.000197777 > 1 > ZINC02549517-245 $$$$ ZINC02555352 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4149 0.6779 2.9357 C 0 0 0 0 0 0 -2.8775 0.5146 1.4894 C 0 0 0 0 0 0 -3.9606 -0.4567 1.2438 C 0 0 0 0 0 0 -4.5848 -1.2019 2.2719 C 0 0 0 0 0 0 -5.6194 -2.1083 1.9715 C 0 0 0 0 0 0 -6.0427 -2.2791 0.6407 C 0 0 0 0 0 0 -5.4266 -1.5392 -0.3868 C 0 0 0 0 0 0 -4.3900 -0.6306 -0.0896 C 0 0 0 0 0 0 -3.8141 0.0665 -1.1251 O 0 0 0 0 0 0 -2.8007 0.9594 -0.9546 C 0 0 0 0 0 0 -2.2724 1.5055 -1.9241 O 0 0 0 0 0 0 -2.3508 1.2093 0.4494 C 0 0 0 0 0 0 -1.2528 2.2655 0.5759 C 0 0 0 0 0 0 0.1660 1.7229 0.4605 C 0 0 0 0 0 0 0.8484 1.5542 1.4696 O 0 0 0 0 0 0 0.6099 1.4436 -0.7717 N 0 0 0 0 0 0 1.8989 0.9527 -0.9614 N 0 0 0 0 0 0 -7.0277 -3.1422 0.3564 N 0 0 0 0 0 0 -3.2295 1.0516 3.5566 H 0 0 0 0 0 0 -2.0902 -0.2839 3.3338 H 0 0 0 0 0 0 -1.5717 1.3538 3.0596 H 0 0 0 0 0 0 -4.2855 -1.0922 3.3028 H 0 0 0 0 0 0 -6.0818 -2.6669 2.7725 H 0 0 0 0 0 0 -5.7412 -1.6602 -1.4130 H 0 0 0 0 0 0 -1.3475 2.7999 1.5192 H 0 0 0 0 0 0 -1.3885 3.0498 -0.1701 H 0 0 0 0 0 0 0.0130 1.5856 -1.5795 H 0 0 0 0 0 0 2.4495 1.2164 -0.1430 H 0 0 0 0 0 0 1.8666 -0.0648 -0.9819 H 0 0 0 0 0 0 -7.3404 -3.3028 -0.5908 H 0 0 0 0 0 0 -7.4709 -3.6999 1.0727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC02555352 > -9.33403 > 8.64424e-05 > 1 > ZINC02555352-246 $$$$ ZINC02565686 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -5.0867 4.9766 0.1109 C 0 0 0 0 0 0 -4.9314 3.5683 0.0165 O 0 0 0 0 0 0 -3.6535 3.0547 0.0035 C 0 0 0 0 0 0 -3.5302 1.6548 -0.0894 C 0 0 0 0 0 0 -2.2634 1.0410 -0.1094 C 0 0 0 0 0 0 -1.0950 1.8231 -0.0364 C 0 0 0 0 0 0 -1.2081 3.2263 0.0568 C 0 0 0 0 0 0 -2.4762 3.8392 0.0768 C 0 0 0 0 0 0 0.1017 1.2121 -0.0575 N 0 0 0 0 0 0 1.4293 1.7998 0.0089 C 0 0 0 0 0 0 2.5257 0.7345 -0.0442 C 0 0 0 0 0 0 2.2218 -0.4581 -0.1211 O 0 0 0 0 0 0 3.7934 1.1599 -0.0030 N 0 0 0 0 0 0 4.8454 0.2467 -0.0350 N 0 0 0 0 0 0 -4.6601 5.3635 1.0372 H 0 0 0 0 0 0 -4.6301 5.4858 -0.7389 H 0 0 0 0 0 0 -6.1486 5.2221 0.1099 H 0 0 0 0 0 0 -4.4198 1.0452 -0.1459 H 0 0 0 0 0 0 -2.2007 -0.0348 -0.1812 H 0 0 0 0 0 0 -0.3280 3.8480 0.1141 H 0 0 0 0 0 0 -2.5170 4.9146 0.1491 H 0 0 0 0 0 0 0.1468 0.1984 -0.1203 H 0 0 0 0 0 0 1.5630 2.4903 -0.8248 H 0 0 0 0 0 0 1.5296 2.3670 0.9352 H 0 0 0 0 0 0 4.0065 2.1439 0.0719 H 0 0 0 0 0 0 4.5086 -0.6234 0.3796 H 0 0 0 0 0 0 5.0700 0.0372 -1.0061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 M END > ZINC02565686 > -6.55722 > 3.91905e-05 > 1 > ZINC02565686-247 $$$$ ZINC02565885 3D Structure written by MMmdl. 22 22 0 0 1 0 999 V2000 0.0378 1.2515 0.2214 C 0 0 0 0 0 0 0.0643 -0.0320 -0.1407 C 0 0 0 0 0 0 1.4398 -0.4161 -0.3222 C 0 0 0 0 0 0 1.8742 -1.5105 -0.6753 O 0 0 0 0 0 0 2.1690 0.6778 -0.0441 N 0 0 0 0 0 0 1.3953 1.7273 0.2832 C 0 0 0 0 0 0 1.7797 2.8596 0.5653 O 0 0 0 0 0 0 3.6375 0.7163 -0.0889 C 0 0 0 0 0 0 4.1713 1.0115 -1.5073 C 0 0 0 0 0 0 5.6975 0.9267 -1.5956 C 0 0 0 0 0 0 6.4003 1.2002 -0.6234 O 0 0 0 0 0 0 6.2168 0.5468 -2.7703 N 0 0 0 0 0 0 7.5971 0.4581 -2.9327 N 0 0 0 0 0 0 -0.8393 1.8423 0.4351 H 0 0 0 0 0 0 -0.7873 -0.6804 -0.2766 H 0 0 0 0 0 0 4.0117 1.4670 0.6108 H 0 0 0 0 0 0 4.0359 -0.2362 0.2670 H 0 0 0 0 0 0 3.7378 0.3060 -2.2172 H 0 0 0 0 0 0 3.8667 2.0106 -1.8206 H 0 0 0 0 0 0 5.6227 0.3315 -3.5579 H 0 0 0 0 0 0 8.0237 1.1070 -2.2697 H 0 0 0 0 0 0 7.9009 -0.4752 -2.6607 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 M END > ZINC02565885 > -2.26609 > 0.000222042 > 1 > ZINC02565885-248 $$$$ ZINC02568659 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.5815 5.1027 -1.2129 C 0 0 0 0 0 0 2.5504 3.7685 -0.4819 C 0 0 0 0 0 0 1.4173 2.9430 -0.6550 C 0 0 0 0 0 0 1.3230 1.6817 -0.0372 C 0 0 0 0 0 0 2.3952 1.2395 0.7718 C 0 0 0 0 0 0 3.5271 2.0560 0.9539 C 0 0 0 0 0 0 3.6231 3.3272 0.3439 C 0 0 0 0 0 0 4.8371 4.1376 0.5874 N 0 3 0 0 0 0 5.8998 3.5391 0.7207 O 0 0 0 0 0 0 4.7291 5.3559 0.6773 O 0 5 0 0 0 0 0.1763 0.9565 -0.2722 O 0 0 0 0 0 0 0.0540 -0.3278 0.3395 C 0 0 0 0 0 0 -1.2853 -0.9627 -0.0454 C 0 0 0 0 0 0 -1.6002 -2.0646 0.4025 O 0 0 0 0 0 0 -2.0764 -0.2720 -0.8769 N 0 0 0 0 0 0 -3.3068 -0.7823 -1.2903 N 0 0 0 0 0 0 2.4350 5.9252 -0.5119 H 0 0 0 0 0 0 3.5354 5.2467 -1.7215 H 0 0 0 0 0 0 1.7970 5.1644 -1.9675 H 0 0 0 0 0 0 0.6003 3.2764 -1.2785 H 0 0 0 0 0 0 2.3780 0.2802 1.2664 H 0 0 0 0 0 0 4.3364 1.7048 1.5782 H 0 0 0 0 0 0 0.8564 -0.9899 0.0107 H 0 0 0 0 0 0 0.0962 -0.2431 1.4263 H 0 0 0 0 0 0 -1.7626 0.6256 -1.2228 H 0 0 0 0 0 0 -3.2605 -1.7992 -1.2116 H 0 0 0 0 0 0 -4.0293 -0.4691 -0.6444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02568659 > 27.8934 > 0.000130028 > 1 > ZINC02568659-249 $$$$ ZINC02568676 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -3.1551 0.6555 1.8284 C 0 0 0 0 0 0 -2.4455 0.4942 0.4699 C 0 0 2 0 0 0 -2.4482 -0.5497 0.1562 H 0 0 0 0 0 0 -0.9605 0.8808 0.5777 C 0 0 0 0 0 0 -0.2600 0.4309 1.4848 O 0 0 0 0 0 0 -0.4758 1.7103 -0.3555 N 0 0 0 0 0 0 0.8634 2.1003 -0.3483 N 0 0 0 0 0 0 -3.0685 1.3264 -0.5148 O 0 0 0 0 0 0 -4.2535 0.9347 -1.1011 C 0 0 0 0 0 0 -4.9148 -0.2934 -0.8520 C 0 0 0 0 0 0 -6.1234 -0.5998 -1.5089 C 0 0 0 0 0 0 -6.6993 0.3066 -2.4279 C 0 0 0 0 0 0 -6.0364 1.5298 -2.6747 C 0 0 0 0 0 0 -4.8286 1.8364 -2.0179 C 0 0 0 0 0 0 -7.9669 -0.0175 -3.1151 N 0 3 0 0 0 0 -8.4236 0.8032 -3.9045 O 0 0 0 0 0 0 -8.5028 -1.0922 -2.8639 O 0 5 0 0 0 0 -4.2071 0.3801 1.7755 H 0 0 0 0 0 0 -2.6916 0.0274 2.5902 H 0 0 0 0 0 0 -3.1023 1.6877 2.1758 H 0 0 0 0 0 0 -1.0966 2.0542 -1.0764 H 0 0 0 0 0 0 0.9538 2.9646 0.1826 H 0 0 0 0 0 0 1.3888 1.3861 0.1579 H 0 0 0 0 0 0 -4.5239 -1.0219 -0.1588 H 0 0 0 0 0 0 -6.6125 -1.5413 -1.3035 H 0 0 0 0 0 0 -6.4556 2.2407 -3.3724 H 0 0 0 0 0 0 -4.3381 2.7777 -2.2196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02568676 > 2_R_8_4_1_3 > 17.4212 > 0.000213361 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC02568676-250 $$$$ ZINC02568960 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -3.1842 5.1660 -0.5168 C 0 0 0 0 0 0 -2.6755 3.8006 -0.1892 C 0 0 0 0 0 0 -1.3970 3.3172 -0.1916 C 0 0 0 0 0 0 -1.5426 1.9547 0.1967 C 0 0 0 0 0 0 -2.8082 1.6215 0.4216 N 0 0 0 0 0 0 -3.5033 2.7568 0.1945 N 0 0 0 0 0 0 -4.9501 2.7294 0.3339 C 0 0 0 0 0 0 -5.3887 2.2223 1.7208 C 0 0 0 0 0 0 -6.9062 2.2262 1.8855 C 0 0 0 0 0 0 -7.5893 3.1079 1.3648 O 0 0 0 0 0 0 -7.4418 1.2409 2.6176 N 0 0 0 0 0 0 -8.8178 1.1876 2.8253 N 0 0 0 0 0 0 -0.3951 1.0320 0.3277 N 0 3 0 0 0 0 -0.6122 -0.1234 0.6810 O 0 0 0 0 0 0 0.7233 1.4739 0.0775 O 0 5 0 0 0 0 -3.6971 5.6055 0.3391 H 0 0 0 0 0 0 -2.3668 5.8316 -0.7944 H 0 0 0 0 0 0 -3.8842 5.1302 -1.3519 H 0 0 0 0 0 0 -0.4847 3.8409 -0.4344 H 0 0 0 0 0 0 -5.3478 3.7285 0.1546 H 0 0 0 0 0 0 -5.3552 2.0879 -0.4500 H 0 0 0 0 0 0 -5.0093 1.2130 1.8850 H 0 0 0 0 0 0 -4.9591 2.8528 2.4992 H 0 0 0 0 0 0 -6.8600 0.5326 3.0430 H 0 0 0 0 0 0 -9.1819 2.1341 2.7067 H 0 0 0 0 0 0 -9.2411 0.6166 2.0958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02568960 > 10.2252 > 9.01764e-05 > 1 > ZINC02568960-251 $$$$ ZINC02570858 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0298 -0.0200 -0.0578 C 0 0 0 0 0 0 1.2029 -0.7061 -0.0252 C 0 0 0 0 0 0 2.3571 0.1214 -0.0487 C 0 0 0 0 0 0 2.3836 1.4827 -0.0951 N 0 0 0 0 0 0 1.1497 1.9663 -0.1276 C 0 0 0 0 0 0 -0.0153 1.3326 -0.1076 N 0 0 0 0 0 0 1.0609 3.3154 -0.1852 N 0 0 0 0 0 0 3.4335 -0.7575 -0.0065 N 0 0 0 0 0 0 2.8711 -1.9832 0.0340 C 0 0 0 0 0 0 1.5399 -2.0477 0.0284 N 0 0 0 0 0 0 4.8454 -0.4279 -0.0145 C 0 0 0 0 0 0 5.3634 -0.1275 1.4043 C 0 0 0 0 0 0 6.8650 0.2226 1.4686 C 0 0 0 0 0 0 7.1440 1.6187 0.8568 C 0 0 0 0 0 0 8.5355 1.8740 0.7772 O 0 0 0 0 0 0 7.3626 0.1262 2.9280 C 0 0 0 0 0 0 8.7709 0.1423 2.9475 O 0 0 0 0 0 0 -0.9797 -0.5322 -0.0441 H 0 0 0 0 0 0 0.1571 3.7297 -0.0240 H 0 0 0 0 0 0 1.8902 3.8544 -0.0011 H 0 0 0 0 0 0 3.4725 -2.8813 0.0715 H 0 0 0 0 0 0 5.3976 -1.2573 -0.4586 H 0 0 0 0 0 0 4.9788 0.4288 -0.6752 H 0 0 0 0 0 0 4.7820 0.6814 1.8502 H 0 0 0 0 0 0 5.1760 -1.0064 2.0228 H 0 0 0 0 0 0 7.3974 -0.5303 0.8841 H 0 0 0 0 0 0 6.7393 1.6916 -0.1522 H 0 0 0 0 0 0 6.6643 2.4011 1.4472 H 0 0 0 0 0 0 8.6706 2.6996 0.3311 H 0 0 0 0 0 0 6.9779 0.9535 3.5259 H 0 0 0 0 0 0 7.0323 -0.7980 3.4038 H 0 0 0 0 0 0 9.0370 0.7705 2.2756 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC02570858 > -65.9509 > 8.60981e-05 > 1 > ZINC02570858-252 $$$$ ZINC02572668 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.6803 -1.3189 1.4700 C 0 0 0 0 0 0 -4.7012 -0.7491 0.0461 C 0 0 0 0 0 0 -4.7070 0.7731 0.0355 C 0 0 0 0 0 0 -5.9411 1.4647 0.0582 C 0 0 0 0 0 0 -5.9576 2.8764 0.0561 C 0 0 0 0 0 0 -3.5935 2.9263 0.0172 C 0 0 0 0 0 0 -3.5024 1.5177 0.0181 C 0 0 0 0 0 0 -2.2435 0.8888 0.0076 N 0 0 0 0 0 0 -1.1755 1.6265 -0.0045 C 0 0 0 0 0 0 -1.2001 3.0246 -0.0089 N 0 0 0 0 0 0 -0.3460 3.5552 -0.0194 H 0 0 0 0 0 0 -2.3372 3.7369 0.0007 C 0 0 0 0 0 0 -2.3837 4.9659 -0.0023 O 0 0 0 0 0 0 0.0918 1.0999 -0.0147 N 0 0 0 0 0 0 -7.0946 3.5851 0.0764 N 0 0 0 0 0 0 -4.6751 -2.4093 1.4520 H 0 0 0 0 0 0 -3.7883 -0.9951 2.0079 H 0 0 0 0 0 0 -5.5516 -1.0006 2.0427 H 0 0 0 0 0 0 -5.5788 -1.1186 -0.4852 H 0 0 0 0 0 0 -3.8423 -1.1213 -0.5141 H 0 0 0 0 0 0 -6.8576 0.8922 0.0800 H 0 0 0 0 0 0 0.2447 0.1005 -0.0124 H 0 0 0 0 0 0 0.9589 1.6156 -0.0242 H 0 0 0 0 0 0 -8.0039 3.1447 0.0946 H 0 0 0 0 0 0 -7.1046 4.5950 0.0762 H 0 0 0 0 0 0 -4.7900 3.5434 0.0344 N 0 3 0 0 0 0 -4.7350 4.5668 0.0326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 15 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 26 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 26 27 1 0 0 0 M CHG 1 26 1 M END > ZINC02572668 > -40.9554 > 8.09999e-05 > 1 > ZINC02572668-253 $$$$ ZINC02573782 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 1.9877 5.9389 -1.1569 C 0 0 0 0 0 0 1.2032 5.9294 0.1647 C 0 0 2 0 0 0 2.1077 5.8445 1.4183 C 0 0 0 0 0 0 2.7935 7.0775 1.5978 O 0 0 0 0 0 0 0.1613 4.9242 0.1718 N 0 0 0 0 0 0 0.1930 3.5748 0.1489 C 0 0 0 0 0 0 1.3932 2.8305 0.0989 C 0 0 0 0 0 0 1.3582 1.4240 0.0791 C 0 0 0 0 0 0 0.1245 0.7476 0.1094 C 0 0 0 0 0 0 -1.0873 1.4734 0.1585 C 0 0 0 0 0 0 -1.0372 2.8864 0.1774 C 0 0 0 0 0 0 -2.3843 0.7696 0.1903 N 0 3 0 0 0 0 -2.3770 -0.4572 0.1708 O 0 0 0 0 0 0 -3.4091 1.4425 0.2368 O 0 5 0 0 0 0 0.6436 7.2019 0.2868 O 0 0 0 0 0 0 1.3227 6.1010 -2.0057 H 0 0 0 0 0 0 2.7304 6.7376 -1.1696 H 0 0 0 0 0 0 2.5207 5.0073 -1.3342 H 0 0 0 0 0 0 1.5061 5.6565 2.3099 H 0 0 0 0 0 0 2.8303 5.0325 1.3457 H 0 0 0 0 0 0 3.3437 7.0025 2.3639 H 0 0 0 0 0 0 -0.7520 5.3555 0.1429 H 0 0 0 0 0 0 2.3565 3.3116 0.0675 H 0 0 0 0 0 0 2.2803 0.8624 0.0378 H 0 0 0 0 0 0 0.1089 -0.3332 0.0930 H 0 0 0 0 0 0 -1.9624 3.4435 0.2149 H 0 0 0 0 0 0 1.3225 7.6705 0.7749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 27 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC02573782 > 2_S_15_5_3_1 > -29.6351 > 9.84779e-05 > 1 > 2_S_15_5_3_1 > 2_S_15_5_3_1 > ZINC02573782-254 $$$$ ZINC02577150 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.1485 4.2550 -3.9846 C 0 0 0 0 0 0 -4.8738 3.5147 -3.0311 C 0 0 0 0 0 0 -4.3182 3.2640 -1.7612 C 0 0 0 0 0 0 -3.0334 3.7502 -1.4409 C 0 0 0 0 0 0 -2.3102 4.4927 -2.3989 C 0 0 0 0 0 0 -2.8664 4.7442 -3.6681 C 0 0 0 0 0 0 -2.4322 3.4840 -0.0672 C 0 0 0 0 0 0 -1.1009 2.9055 -0.0830 N 0 0 0 0 0 0 0.0781 3.6066 0.1977 C 0 0 0 0 0 0 1.3045 3.0003 0.0924 C 0 0 0 0 0 0 1.4119 1.6150 -0.3679 C 0 0 0 0 0 0 2.4677 1.0036 -0.5337 O 0 0 0 0 0 0 0.2112 0.9849 -0.6400 N 0 0 0 0 0 0 0.2456 0.0301 -0.9575 H 0 0 0 0 0 0 -1.0401 1.5589 -0.5183 C 0 0 0 0 0 0 -2.0303 0.8769 -0.7738 O 0 0 0 0 0 0 2.5576 3.5887 0.3170 N 0 0 0 0 0 0 2.9322 4.4765 1.2472 C 0 0 0 0 0 0 2.1884 5.0051 2.0701 O 0 0 0 0 0 0 -0.0273 4.9472 0.5338 N 0 0 0 0 0 0 -4.5748 4.4459 -4.9587 H 0 0 0 0 0 0 -5.8557 3.1355 -3.2742 H 0 0 0 0 0 0 -4.8776 2.6879 -1.0383 H 0 0 0 0 0 0 -1.3268 4.8720 -2.1599 H 0 0 0 0 0 0 -2.3091 5.3123 -4.3986 H 0 0 0 0 0 0 -3.0535 2.7962 0.5107 H 0 0 0 0 0 0 -2.4041 4.4039 0.5114 H 0 0 0 0 0 0 3.3009 3.1326 -0.1914 H 0 0 0 0 0 0 4.0160 4.6603 1.1864 H 0 0 0 0 0 0 0.7463 5.2789 1.1166 H 0 0 0 0 0 0 -0.9151 5.3071 0.8443 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC02577150 > -38.305 > 0.000111397 > 1 > ZINC02577150-255 $$$$ ZINC02578514 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.5933 4.3205 -2.2533 C 0 0 0 0 0 0 -0.4858 4.1152 -0.7320 C 0 0 2 0 0 0 -1.3103 3.4951 -0.3774 H 0 0 0 0 0 0 -0.6145 5.4491 0.0247 C 0 0 0 0 0 0 -1.5198 6.2360 -0.2551 O 0 0 0 0 0 0 0.2799 5.7049 0.9900 N 0 0 0 0 0 0 0.2092 6.8836 1.7326 N 0 0 0 0 0 0 0.7821 3.5302 -0.4287 O 0 0 0 0 0 0 0.8587 2.1770 -0.1693 C 0 0 0 0 0 0 -0.0188 1.2438 -0.7773 C 0 0 0 0 0 0 0.1094 -0.1350 -0.5294 C 0 0 0 0 0 0 1.1222 -0.6042 0.3233 C 0 0 0 0 0 0 2.0026 0.3107 0.9288 C 0 0 0 0 0 0 1.8816 1.7011 0.6974 C 0 0 0 0 0 0 2.8186 2.6224 1.3760 N 0 3 0 0 0 0 3.9352 2.1968 1.6554 O 0 0 0 0 0 0 2.4345 3.7541 1.6620 O 0 5 0 0 0 0 0.1693 5.0146 -2.6077 H 0 0 0 0 0 0 -0.4659 3.3870 -2.7987 H 0 0 0 0 0 0 -1.5659 4.7327 -2.5252 H 0 0 0 0 0 0 1.0225 5.0381 1.1839 H 0 0 0 0 0 0 0.9070 7.5386 1.3851 H 0 0 0 0 0 0 -0.7085 7.2978 1.5626 H 0 0 0 0 0 0 -0.7950 1.5645 -1.4551 H 0 0 0 0 0 0 -0.5662 -0.8342 -1.0018 H 0 0 0 0 0 0 1.2259 -1.6636 0.5122 H 0 0 0 0 0 0 2.7782 -0.0561 1.5860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02578514 > 2_R_8_4_1_3 > 28.9163 > 0.000114699 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC02578514-256 $$$$ ZINC02580723 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -3.3817 -3.8598 0.5542 C 0 0 0 0 0 0 -2.8443 -2.4545 0.3117 C 0 0 0 0 0 0 -1.5032 -2.1971 0.1714 C 0 0 0 0 0 0 -0.5114 -3.3751 0.1442 C 0 0 0 0 0 0 0.1983 -3.6885 1.4582 C 0 0 0 0 0 0 -0.3454 -3.3087 2.7068 C 0 0 0 0 0 0 0.3358 -3.6109 3.9019 C 0 0 0 0 0 0 1.5643 -4.2981 3.8583 C 0 0 0 0 0 0 2.1080 -4.6833 2.6196 C 0 0 0 0 0 0 1.4273 -4.3809 1.4248 C 0 0 0 0 0 0 2.2329 -4.5955 5.0083 O 0 0 0 0 0 0 -0.8797 -0.8148 0.0306 C 0 0 0 0 0 0 -1.5940 0.2459 0.1233 N 0 0 0 0 0 0 -0.8350 1.4394 -0.0889 O 0 0 0 0 0 0 0.6403 -0.7514 -0.2019 C 0 0 0 0 0 0 -3.9004 -1.5532 0.2488 N 0 0 0 0 0 0 -3.9463 -0.7845 -0.9219 O 0 0 0 0 0 0 -2.8564 -4.3400 1.3806 H 0 0 0 0 0 0 -4.4435 -3.8655 0.8038 H 0 0 0 0 0 0 -3.2591 -4.4731 -0.3391 H 0 0 0 0 0 0 -1.0037 -4.2906 -0.1772 H 0 0 0 0 0 0 0.2284 -3.2259 -0.6412 H 0 0 0 0 0 0 -1.2872 -2.7828 2.7643 H 0 0 0 0 0 0 -0.0954 -3.3101 4.8451 H 0 0 0 0 0 0 3.0494 -5.2123 2.5865 H 0 0 0 0 0 0 1.8573 -4.6848 0.4815 H 0 0 0 0 0 0 1.7942 -4.2965 5.7891 H 0 0 0 0 0 0 -1.4395 2.1195 0.1746 H 0 0 0 0 0 0 1.1714 -1.3779 0.5121 H 0 0 0 0 0 0 0.8776 -1.0829 -1.2120 H 0 0 0 0 0 0 1.0726 0.2391 -0.0770 H 0 0 0 0 0 0 -4.8281 -1.8906 0.4739 H 0 0 0 0 0 0 -3.3057 -0.0904 -0.7783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC02580723 > 36.1666 > 9.51012e-05 > 1 > ZINC02580723-257 $$$$ ZINC02643594 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.1966 -0.5134 -0.5572 C 0 0 0 0 0 0 -3.3632 -1.2963 -0.6585 C 0 0 0 0 0 0 -4.6298 -0.7369 -0.3653 C 0 0 0 0 0 0 -4.7076 0.6230 0.0017 C 0 0 0 0 0 0 -3.5405 1.4049 0.1027 C 0 0 0 0 0 0 -2.2737 0.8412 -0.1593 C 0 0 0 0 0 0 -1.0422 1.6952 -0.0576 C 0 0 0 0 0 0 -1.0816 2.9043 -0.2845 O 0 0 0 0 0 0 0.0673 1.0702 0.3589 N 0 0 0 0 0 0 1.2606 1.7719 0.5275 N 0 0 0 0 0 0 -5.8509 -1.4583 -0.4632 N 0 0 0 0 0 0 -6.0580 -2.7861 -0.4409 C 0 0 0 0 0 0 -5.1691 -3.6251 -0.3046 O 0 0 0 0 0 0 -7.4964 -3.1679 -0.5781 C 0 0 0 0 0 0 -7.9737 -4.3825 0.1927 C 0 0 0 0 0 0 -7.8100 -4.4606 -1.3046 C 0 0 0 0 0 0 -1.2471 -0.9657 -0.8034 H 0 0 0 0 0 0 -3.2635 -2.3236 -0.9767 H 0 0 0 0 0 0 -5.6621 1.0817 0.2146 H 0 0 0 0 0 0 -3.6159 2.4461 0.3850 H 0 0 0 0 0 0 0.0366 0.0901 0.5987 H 0 0 0 0 0 0 1.7524 1.8049 -0.3638 H 0 0 0 0 0 0 1.0203 2.7352 0.7652 H 0 0 0 0 0 0 -6.6850 -0.8967 -0.5065 H 0 0 0 0 0 0 -8.2107 -2.3557 -0.7002 H 0 0 0 0 0 0 -7.2508 -4.9229 0.8025 H 0 0 0 0 0 0 -8.9825 -4.3474 0.5982 H 0 0 0 0 0 0 -8.7073 -4.4785 -1.9194 H 0 0 0 0 0 0 -6.9790 -5.0529 -1.6855 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC02643594 > 10.488 > 7.51925e-05 > 1 > ZINC02643594-258 $$$$ ZINC02676384 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 2.7866 4.1262 -1.4529 C 0 0 0 0 0 0 2.4005 3.8987 -0.1064 O 0 0 0 0 0 0 1.2085 3.2310 0.0272 C 0 0 0 0 0 0 1.1854 1.8097 0.0449 C 0 0 0 0 0 0 -0.0539 1.1385 0.1335 C 0 0 0 0 0 0 -1.2678 1.8484 0.2133 C 0 0 0 0 0 0 -1.2309 3.2582 0.2329 C 0 0 0 0 0 0 -0.0070 3.9599 0.1426 C 0 0 0 0 0 0 -0.0386 5.4375 0.1568 N 0 3 0 0 0 0 -1.0339 5.9807 -0.3137 O 0 0 0 0 0 0 0.8995 6.0522 0.6498 O 0 5 0 0 0 0 -2.5624 1.0976 0.3344 C 0 0 0 0 0 0 -2.6044 -0.0012 0.8836 O 0 0 0 0 0 0 -3.6307 1.6646 -0.2429 N 0 0 0 0 0 0 -4.8695 1.0252 -0.2224 N 0 0 0 0 0 0 2.4214 1.0058 -0.0403 N 0 3 0 0 0 0 2.3597 -0.0604 -0.6444 O 0 0 0 0 0 0 3.4389 1.4221 0.5015 O 0 5 0 0 0 0 2.9205 3.1885 -1.9940 H 0 0 0 0 0 0 2.0490 4.7327 -1.9802 H 0 0 0 0 0 0 3.7358 4.6617 -1.4729 H 0 0 0 0 0 0 -0.0695 0.0563 0.1461 H 0 0 0 0 0 0 -2.1463 3.8241 0.3349 H 0 0 0 0 0 0 -3.5475 2.5391 -0.7400 H 0 0 0 0 0 0 -4.6995 0.0198 -0.1664 H 0 0 0 0 0 0 -5.3654 1.2863 0.6283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 4 9 1 11 -1 16 1 18 -1 M END > ZINC02676384 > 37.3712 > 0.00012376 > 1 > ZINC02676384-259 $$$$ ZINC02676386 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.4220 -0.2433 0.7356 C 0 0 0 0 0 0 0.1685 1.1429 0.7156 C 0 0 0 0 0 0 1.0835 2.0342 0.1093 C 0 0 0 0 0 0 2.2603 1.5070 -0.4719 C 0 0 0 0 0 0 2.5151 0.1206 -0.4534 C 0 0 0 0 0 0 1.5893 -0.7678 0.1408 C 0 0 0 0 0 0 1.8494 -2.2464 0.1897 C 0 0 0 0 0 0 1.4436 -2.9345 1.1235 O 0 0 0 0 0 0 2.4902 -2.7578 -0.8686 N 0 0 0 0 0 0 2.7787 -4.1779 -1.0610 C 0 0 0 0 0 0 3.9400 -4.6644 -0.1704 C 0 0 0 0 0 0 4.2321 -6.1523 -0.3680 C 0 0 0 0 0 0 4.2888 -6.6274 -1.5017 O 0 0 0 0 0 0 4.4246 -6.8917 0.7323 N 0 0 0 0 0 0 4.7121 -8.2500 0.6241 N 0 0 0 0 0 0 0.8187 3.4879 0.0885 N 0 3 0 0 0 0 -0.2148 3.8968 0.6081 O 0 0 0 0 0 0 1.6446 4.2185 -0.4500 O 0 5 0 0 0 0 -0.2845 -0.9105 1.2110 H 0 0 0 0 0 0 -0.7339 1.5228 1.1734 H 0 0 0 0 0 0 2.9780 2.1724 -0.9306 H 0 0 0 0 0 0 3.4333 -0.2486 -0.8872 H 0 0 0 0 0 0 2.7262 -2.1232 -1.6152 H 0 0 0 0 0 0 1.8788 -4.7633 -0.8600 H 0 0 0 0 0 0 3.0197 -4.3391 -2.1129 H 0 0 0 0 0 0 4.8492 -4.1088 -0.4007 H 0 0 0 0 0 0 3.7115 -4.4764 0.8794 H 0 0 0 0 0 0 4.3739 -6.4800 1.6538 H 0 0 0 0 0 0 3.8423 -8.7779 0.6704 H 0 0 0 0 0 0 5.1033 -8.4070 -0.3060 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC02676386 > 7.47174 > 0.000159324 > 1 > ZINC02676386-260 $$$$ ZINC02731878 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -2.6285 -0.1882 1.6393 C 0 0 0 0 0 0 -2.4112 0.6629 0.3724 C 0 0 1 0 0 0 -2.3916 -0.0123 -0.4845 H 0 0 0 0 0 0 -3.5412 1.6908 0.1478 C 0 0 0 0 0 0 -4.8409 1.0660 -0.0071 N 0 0 0 0 0 0 -5.9452 1.1651 0.8171 C 0 0 0 0 0 0 -6.9057 0.4005 0.2273 C 0 0 0 0 0 0 -6.3291 -0.1318 -0.9536 C 0 0 0 0 0 0 -5.0734 0.2801 -1.0897 N 0 0 0 0 0 0 -8.2664 0.1743 0.7165 N 0 3 0 0 0 0 -8.5899 0.7227 1.7644 O 0 0 0 0 0 0 -8.9991 -0.5489 0.0517 O 0 5 0 0 0 0 -1.0619 1.3827 0.4420 C 0 0 0 0 0 0 -0.8655 2.2443 1.2985 O 0 0 0 0 0 0 -0.1311 1.0349 -0.4560 N 0 0 0 0 0 0 1.1238 1.6394 -0.4399 N 0 0 0 0 0 0 -2.7413 0.4400 2.5240 H 0 0 0 0 0 0 -3.5201 -0.8093 1.5525 H 0 0 0 0 0 0 -1.7847 -0.8562 1.8164 H 0 0 0 0 0 0 -3.5892 2.3927 0.9824 H 0 0 0 0 0 0 -3.3438 2.2864 -0.7451 H 0 0 0 0 0 0 -5.9578 1.7481 1.7263 H 0 0 0 0 0 0 -6.7686 -0.7840 -1.6946 H 0 0 0 0 0 0 -0.3142 0.3157 -1.1416 H 0 0 0 0 0 0 1.1013 2.4658 -1.0348 H 0 0 0 0 0 0 1.2938 1.9673 0.5120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC02731878 > 2_S_13_4_1_3 > -7.48489 > 0.000123536 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC02731878-261 $$$$ ZINC02731883 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -7.0524 2.4998 -1.4732 C 0 0 0 0 0 0 -5.5731 2.0959 -1.3517 C 0 0 0 0 0 0 -5.0162 2.1287 0.0912 C 0 0 1 0 0 0 -5.2260 3.1175 0.5033 H 0 0 0 0 0 0 -5.6627 1.0850 1.0206 C 0 0 0 0 0 0 -5.9234 -0.0463 0.6075 O 0 0 0 0 0 0 -5.9023 1.4570 2.2857 N 0 0 0 0 0 0 -6.4645 0.5596 3.1920 N 0 0 0 0 0 0 -3.5680 1.9564 0.0766 N 0 0 0 0 0 0 -2.8334 0.8098 -0.1779 C 0 0 0 0 0 0 -1.5275 1.1901 -0.1091 C 0 0 0 0 0 0 -1.5262 2.5782 0.1779 C 0 0 0 0 0 0 -2.7685 3.0376 0.2829 N 0 0 0 0 0 0 -0.3551 0.3352 -0.3017 N 0 3 0 0 0 0 -0.5511 -0.8482 -0.5552 O 0 0 0 0 0 0 0.7508 0.8530 -0.1986 O 0 5 0 0 0 0 -7.2244 3.5014 -1.0780 H 0 0 0 0 0 0 -7.3675 2.4987 -2.5171 H 0 0 0 0 0 0 -7.7033 1.8082 -0.9369 H 0 0 0 0 0 0 -4.9808 2.7711 -1.9708 H 0 0 0 0 0 0 -5.4355 1.1021 -1.7807 H 0 0 0 0 0 0 -5.6427 2.3782 2.6115 H 0 0 0 0 0 0 -7.4762 0.6772 3.1945 H 0 0 0 0 0 0 -6.2770 -0.3838 2.8492 H 0 0 0 0 0 0 -3.2863 -0.1507 -0.3811 H 0 0 0 0 0 0 -0.6881 3.2482 0.3060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC02731883 > 3_S_9_5_2_4 > 15.9517 > 8.80401e-05 > 1 > 3_S_9_5_2_4 > 3_S_9_5_2_4 > ZINC02731883-262 $$$$ ZINC02732094 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -3.3622 5.2759 2.0022 C 0 0 0 0 0 0 -3.3108 5.0720 0.4777 C 0 0 1 0 0 0 -4.3400 5.0547 0.1144 H 0 0 0 0 0 0 -2.5836 6.2202 -0.2403 C 0 0 0 0 0 0 -1.6226 6.7807 0.2888 O 0 0 0 0 0 0 -3.0301 6.5596 -1.4574 N 0 0 0 0 0 0 -2.4290 7.5975 -2.1675 N 0 0 0 0 0 0 -2.6949 3.7922 0.1528 N 0 0 0 0 0 0 -1.3675 3.4152 0.2716 C 0 0 0 0 0 0 -1.3212 2.1138 -0.1270 C 0 0 0 0 0 0 -2.6482 1.7484 -0.4664 C 0 0 0 0 0 0 -3.4771 2.7720 -0.2905 N 0 0 0 0 0 0 -0.1353 1.2578 -0.1865 N 0 3 0 0 0 0 -0.2836 0.1049 -0.5743 O 0 0 0 0 0 0 0.9356 1.7479 0.1539 O 0 5 0 0 0 0 -3.8268 6.2293 2.2553 H 0 0 0 0 0 0 -3.9432 4.4867 2.4797 H 0 0 0 0 0 0 -2.3644 5.2684 2.4425 H 0 0 0 0 0 0 -3.8121 6.0735 -1.8753 H 0 0 0 0 0 0 -1.9594 8.2027 -1.4922 H 0 0 0 0 0 0 -1.7061 7.2133 -2.7736 H 0 0 0 0 0 0 -0.5917 4.0827 0.6204 H 0 0 0 0 0 0 -3.0257 0.8005 -0.8224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02732094 > 2_S_8_4_1_3 > 8.36173 > 8.17461e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC02732094-263 $$$$ ZINC02738222 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -2.3998 -0.3961 -1.5632 C 0 0 0 0 0 0 -2.3274 0.3408 -0.2143 C 0 0 1 0 0 0 -2.3620 -0.3758 0.6076 H 0 0 0 0 0 0 -0.9928 1.0905 -0.0554 C 0 0 0 0 0 0 0.0709 0.5241 -0.3106 O 0 0 0 0 0 0 -1.0399 2.3592 0.3751 N 0 0 0 0 0 0 0.1322 3.0912 0.5647 N 0 0 0 0 0 0 -3.4000 1.2818 -0.1386 O 0 0 0 0 0 0 -4.5246 0.9688 0.5973 C 0 0 0 0 0 0 -4.9848 -0.3650 0.7371 C 0 0 0 0 0 0 -6.1593 -0.6517 1.4564 C 0 0 0 0 0 0 -6.8976 0.3909 2.0402 C 0 0 0 0 0 0 -6.4547 1.7191 1.9046 C 0 0 0 0 0 0 -5.2710 2.0238 1.1925 C 0 0 0 0 0 0 -4.8369 3.4344 1.0982 N 0 3 0 0 0 0 -5.7039 4.3020 1.1397 O 0 0 0 0 0 0 -3.6357 3.6811 1.0187 O 0 5 0 0 0 0 -1.6155 -1.1502 -1.6403 H 0 0 0 0 0 0 -3.3558 -0.8985 -1.7003 H 0 0 0 0 0 0 -2.2717 0.2984 -2.3941 H 0 0 0 0 0 0 -1.9374 2.7988 0.5624 H 0 0 0 0 0 0 0.9105 2.4304 0.5561 H 0 0 0 0 0 0 0.2615 3.7229 -0.2233 H 0 0 0 0 0 0 -4.4564 -1.1900 0.2843 H 0 0 0 0 0 0 -6.4982 -1.6737 1.5526 H 0 0 0 0 0 0 -7.8029 0.1740 2.5898 H 0 0 0 0 0 0 -7.0257 2.5168 2.3583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02738222 > 2_S_8_4_1_3 > 28.9163 > 0.000136201 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC02738222-264 $$$$ ZINC02749780 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -3.4762 1.7432 0.7883 C 0 0 0 0 0 0 -2.1441 1.3111 0.9382 C 0 0 0 0 0 0 -1.0993 1.9544 0.2418 C 0 0 0 0 0 0 -1.4135 3.0223 -0.6329 C 0 0 0 0 0 0 -2.7466 3.4533 -0.7812 C 0 0 0 0 0 0 -3.7873 2.8268 -0.0590 C 0 0 0 0 0 0 -5.2137 3.2656 -0.2146 C 0 0 0 0 0 0 -6.1517 2.4854 -0.1067 O 0 0 0 0 0 0 -5.4084 4.5642 -0.4021 N 0 0 0 0 0 0 0.2158 1.4486 0.4310 N 0 0 0 0 0 0 1.4001 2.0544 0.2050 C 0 0 0 0 0 0 1.5142 3.2032 -0.2176 O 0 0 0 0 0 0 2.6804 1.2678 0.4943 C 0 0 0 0 0 0 2.4693 0.0258 1.2495 C 0 0 0 0 0 0 2.2924 -0.9519 1.8420 N 0 0 0 0 0 0 -4.2679 1.2412 1.3273 H 0 0 0 0 0 0 -1.9375 0.4811 1.5985 H 0 0 0 0 0 0 -0.6501 3.5186 -1.2132 H 0 0 0 0 0 0 -2.9609 4.2583 -1.4684 H 0 0 0 0 0 0 -4.6212 5.1898 -0.4168 H 0 0 0 0 0 0 -6.3571 4.8918 -0.4774 H 0 0 0 0 0 0 0.2546 0.5286 0.8464 H 0 0 0 0 0 0 3.1668 1.0154 -0.4474 H 0 0 0 0 0 0 3.3681 1.8942 1.0620 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 3 0 0 0 M END > ZINC02749780 > -23.4111 > 0.000105826 > 1 > ZINC02749780-265 $$$$ ZINC02795897 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 3.3836 1.4727 -1.2769 C 0 0 0 0 0 0 2.0510 1.0130 -1.1281 O 0 0 0 0 0 0 1.1023 1.8827 -0.7739 C 0 0 0 0 0 0 1.3010 3.0761 -0.5558 O 0 0 0 0 0 0 -0.0944 1.1913 -0.6967 N 0 0 0 0 0 0 -1.3806 1.6785 -0.3471 C 0 0 0 0 0 0 -1.7115 3.0562 -0.3030 C 0 0 0 0 0 0 -3.0162 3.4619 0.0421 C 0 0 0 0 0 0 -3.9947 2.4947 0.3352 C 0 0 0 0 0 0 -3.6799 1.1240 0.2918 C 0 0 0 0 0 0 -2.3754 0.7190 -0.0547 C 0 0 0 0 0 0 -5.6433 3.0201 0.7979 S 0 0 0 0 0 0 -6.2719 3.7140 -0.3326 O 0 0 0 0 0 0 -6.3147 1.9068 1.4810 O 0 0 0 0 0 0 -5.3501 4.1943 1.9910 N 0 0 0 0 0 0 3.4446 2.2432 -2.0467 H 0 0 0 0 0 0 3.7580 1.8875 -0.3400 H 0 0 0 0 0 0 4.0324 0.6469 -1.5681 H 0 0 0 0 0 0 -0.0013 0.2049 -0.8771 H 0 0 0 0 0 0 -0.9874 3.8222 -0.5360 H 0 0 0 0 0 0 -3.2762 4.5098 0.0788 H 0 0 0 0 0 0 -4.4408 0.3924 0.5220 H 0 0 0 0 0 0 -2.1462 -0.3363 -0.0880 H 0 0 0 0 0 0 -6.2078 4.7241 2.1287 H 0 0 0 0 0 0 -5.0774 3.7228 2.8502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC02795897 > -35.7515 > 0.000119915 > 1 > ZINC02795897-266 $$$$ ZINC02799267 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.8909 -0.2443 1.2011 C 0 0 0 0 0 0 -1.6712 0.2929 0.7117 O 0 0 0 0 0 0 -0.6782 -0.5800 0.3156 C 0 0 0 0 0 0 -0.8050 -1.9910 0.3615 C 0 0 0 0 0 0 0.2484 -2.8306 -0.0585 C 0 0 0 0 0 0 1.4419 -2.2432 -0.5296 C 0 0 0 0 0 0 1.5800 -0.8441 -0.5801 C 0 0 0 0 0 0 0.5216 -0.0039 -0.1581 C 0 0 0 0 0 0 0.5815 1.3725 -0.1777 O 0 0 0 0 0 0 1.7760 2.0006 -0.6364 C 0 0 0 0 0 0 1.6133 3.5209 -0.5590 C 0 0 0 0 0 0 2.5168 4.2631 -0.9435 O 0 0 0 0 0 0 0.4609 3.9877 -0.0604 N 0 0 0 0 0 0 0.2296 5.3580 0.0584 N 0 0 0 0 0 0 0.0851 -4.3001 0.0017 C 0 0 0 0 0 0 0.9667 -5.1409 -0.3507 N 0 0 0 0 0 0 0.4383 -6.4520 -0.1452 O 0 0 0 0 0 0 -2.7308 -0.8477 2.0957 H 0 0 0 0 0 0 -3.5599 0.5726 1.4714 H 0 0 0 0 0 0 -3.3951 -0.8450 0.4430 H 0 0 0 0 0 0 -1.7122 -2.4526 0.7195 H 0 0 0 0 0 0 2.2614 -2.8682 -0.8564 H 0 0 0 0 0 0 2.5115 -0.4426 -0.9483 H 0 0 0 0 0 0 2.6274 1.7109 -0.0189 H 0 0 0 0 0 0 1.9847 1.7253 -1.6712 H 0 0 0 0 0 0 -0.2428 3.3265 0.2472 H 0 0 0 0 0 0 1.1388 5.8218 0.0808 H 0 0 0 0 0 0 -0.2508 5.6861 -0.7773 H 0 0 0 0 0 0 -0.8799 -4.6485 0.3835 H 0 0 0 0 0 0 1.1533 -7.0047 -0.4298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 M END > ZINC02799267 > 24.5941 > 9.80328e-05 > 1 > ZINC02799267-267 $$$$ ZINC02903046 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.4839 -2.3900 0.1747 C 0 0 0 0 0 0 0.7006 -1.6707 -0.1357 O 0 0 0 0 0 0 0.7714 -0.3463 0.2468 C 0 0 0 0 0 0 -0.2488 0.3431 0.9461 C 0 0 0 0 0 0 -0.0753 1.6955 1.2971 C 0 0 0 0 0 0 1.1103 2.3709 0.9519 C 0 0 0 0 0 0 2.1316 1.7049 0.2410 C 0 0 0 0 0 0 1.9522 0.3442 -0.0926 C 0 0 0 0 0 0 2.9191 -0.3466 -0.7606 O 0 0 0 0 0 0 3.3945 2.3787 -0.1135 C 0 0 0 0 0 0 3.6104 3.5394 -0.7826 C 0 0 0 0 0 0 2.5522 4.3533 -1.4193 C 0 0 0 0 0 0 1.3496 4.0971 -1.4205 O 0 0 0 0 0 0 2.9508 5.4672 -2.0542 N 0 0 0 0 0 0 4.2073 5.9084 -2.1872 C 0 0 0 0 0 0 4.4659 6.9416 -2.7916 O 0 0 0 0 0 0 5.1664 5.1633 -1.6257 N 0 0 0 0 0 0 4.9948 4.0225 -0.9400 C 0 0 0 0 0 0 5.9883 3.4614 -0.4775 O 0 0 0 0 0 0 -0.3932 -3.4110 -0.1961 H 0 0 0 0 0 0 -0.6467 -2.4443 1.2520 H 0 0 0 0 0 0 -1.3581 -1.9434 -0.3012 H 0 0 0 0 0 0 -1.1710 -0.1416 1.2263 H 0 0 0 0 0 0 -0.8550 2.2187 1.8314 H 0 0 0 0 0 0 1.2286 3.4080 1.2290 H 0 0 0 0 0 0 2.6033 -1.2301 -0.8944 H 0 0 0 0 0 0 4.2589 1.8593 0.2767 H 0 0 0 0 0 0 2.2275 6.0210 -2.4846 H 0 0 0 0 0 0 6.1141 5.4902 -1.7267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 M END > ZINC02903046 > -50.6028 > 8.8162e-05 > 1 > ZINC02903046-268 $$$$ ZINC02910156 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.1241 2.9984 4.0449 C 0 0 0 0 0 0 -3.7861 3.3917 4.2201 C 0 0 0 0 0 0 -2.7510 2.6604 3.6078 C 0 0 0 0 0 0 -3.0438 1.5219 2.8147 C 0 0 0 0 0 0 -4.3915 1.1216 2.6537 C 0 0 0 0 0 0 -5.4241 1.8710 3.2595 C 0 0 0 0 0 0 -4.6931 -0.0453 1.8039 C 0 0 0 0 0 0 -5.4342 -1.1519 2.0648 C 0 0 0 0 0 0 -6.0344 -1.4739 3.3777 C 0 0 0 0 0 0 -5.9337 -0.7996 4.4005 O 0 0 0 0 0 0 -6.7448 -2.6109 3.4512 N 0 0 0 0 0 0 -6.9447 -3.4965 2.4681 C 0 0 0 0 0 0 -7.6103 -4.5099 2.6400 O 0 0 0 0 0 0 -6.3767 -3.2203 1.2885 N 0 0 0 0 0 0 -5.6352 -2.1421 0.9907 C 0 0 0 0 0 0 -5.1813 -2.0396 -0.1491 O 0 0 0 0 0 0 -2.0812 0.7608 2.1836 O 0 0 0 0 0 0 -0.7236 1.1718 2.2681 C 0 0 0 0 0 0 0.1306 0.2025 1.4403 C 0 0 0 0 0 0 0.1519 0.6048 0.0842 O 0 0 0 0 0 0 -5.9206 3.5590 4.5123 H 0 0 0 0 0 0 -3.5524 4.2570 4.8233 H 0 0 0 0 0 0 -1.7378 2.9963 3.7633 H 0 0 0 0 0 0 -6.4556 1.5794 3.1293 H 0 0 0 0 0 0 -4.2863 0.0588 0.8071 H 0 0 0 0 0 0 -7.1594 -2.8229 4.3447 H 0 0 0 0 0 0 -6.5190 -3.8884 0.5478 H 0 0 0 0 0 0 -0.4081 1.1201 3.3113 H 0 0 0 0 0 0 -0.5853 2.1985 1.9242 H 0 0 0 0 0 0 -0.2407 -0.8189 1.5352 H 0 0 0 0 0 0 1.1574 0.2081 1.8081 H 0 0 0 0 0 0 0.5274 -0.0884 -0.4373 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02910156 > -36.9106 > 9.3351e-05 > 1 > ZINC02910156-269 $$$$ ZINC02923749 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.5513 10.1474 -0.3946 C 0 0 0 0 0 0 -2.7636 9.4173 -0.5122 O 0 0 0 0 0 0 -2.7073 8.0443 -0.3832 C 0 0 0 0 0 0 -1.5197 7.3034 -0.1618 C 0 0 0 0 0 0 -1.5574 5.8979 -0.0351 C 0 0 0 0 0 0 -2.7941 5.2265 -0.1538 C 0 0 0 0 0 0 -3.9787 5.9527 -0.3737 C 0 0 0 0 0 0 -3.9290 7.3525 -0.4860 C 0 0 0 0 0 0 -5.0656 8.0684 -0.7017 O 0 0 0 0 0 0 -0.2937 5.1677 0.1647 C 0 0 0 0 0 0 0.0416 4.2350 1.0930 C 0 0 0 0 0 0 1.3625 3.5857 1.0030 C 0 0 0 0 0 0 2.2038 3.8379 0.1402 O 0 0 0 0 0 0 1.6462 2.6528 1.9248 N 0 0 0 0 0 0 0.8568 2.2612 2.9322 C 0 0 0 0 0 0 1.2053 1.3929 3.7217 O 0 0 0 0 0 0 -0.3295 2.8722 3.0356 N 0 0 0 0 0 0 -0.8117 3.8341 2.2326 C 0 0 0 0 0 0 -1.9101 4.3110 2.5079 O 0 0 0 0 0 0 -1.7591 11.2113 -0.5082 H 0 0 0 0 0 0 -1.0929 10.0042 0.5848 H 0 0 0 0 0 0 -0.8397 9.8662 -1.1721 H 0 0 0 0 0 0 -0.5641 7.7976 -0.0818 H 0 0 0 0 0 0 -2.8450 4.1509 -0.0718 H 0 0 0 0 0 0 -4.9247 5.4379 -0.4556 H 0 0 0 0 0 0 -4.8350 8.9868 -0.7392 H 0 0 0 0 0 0 0.4321 5.3771 -0.6093 H 0 0 0 0 0 0 2.5446 2.2020 1.8514 H 0 0 0 0 0 0 -0.9187 2.5922 3.8039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 M END > ZINC02923749 > -51.595 > 0.00010164 > 1 > ZINC02923749-270 $$$$ ZINC02984597 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -0.1443 0.1679 0.1859 C 0 0 0 0 0 0 -0.0891 1.5726 0.1965 C 0 0 0 0 0 0 1.1469 2.2400 0.1472 C 0 0 0 0 0 0 2.3536 1.4927 0.0996 C 0 0 0 0 0 0 2.2804 0.0829 0.0810 C 0 0 0 0 0 0 1.0435 -0.5935 0.1254 C 0 0 0 0 0 0 1.0396 -2.0654 0.0638 C 0 0 0 0 0 0 0.0931 -2.8581 -0.4777 C 0 0 0 0 0 0 0.1105 -4.2999 -0.4684 C 0 0 0 0 0 0 0.9243 -5.0809 0.0199 O 0 0 0 0 0 0 -0.9961 -4.6344 -1.1319 N 0 0 0 0 0 0 -1.6942 -3.5810 -1.5618 C 0 0 0 0 0 0 -2.7387 -3.6183 -2.2013 O 0 0 0 0 0 0 -1.0407 -2.4918 -1.1701 N 0 0 0 0 0 0 3.6889 2.1173 0.0505 N 0 3 0 0 0 0 4.3782 1.8906 -0.9446 O 0 0 0 0 0 0 4.1127 2.6888 1.0533 O 0 5 0 0 0 0 -1.1112 -0.3044 0.2459 H 0 0 0 0 0 0 -0.9980 2.1543 0.2404 H 0 0 0 0 0 0 3.2033 -0.4732 0.0248 H 0 0 0 0 0 0 1.8718 -2.5472 0.5592 H 0 0 0 0 0 0 -1.2745 -5.5844 -1.3000 H 0 0 0 0 0 0 -1.2870 -1.5337 -1.3692 H 0 0 0 0 0 0 1.1227 3.6041 0.1272 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 3 15 1 17 -1 24 -1 M END > ZINC02984597 > 16.1111 > 0.000131007 > 1 > ZINC02984597-271 $$$$ ZINC02990158 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -2.7246 5.3559 -0.2034 C 0 0 0 0 0 0 -3.8786 6.1324 -0.4321 C 0 0 0 0 0 0 -3.7654 7.5304 -0.5489 C 0 0 0 0 0 0 -2.5065 8.1404 -0.4415 C 0 0 0 0 0 0 -1.3534 7.3695 -0.2103 C 0 0 0 0 0 0 -1.4557 5.9682 -0.0761 C 0 0 0 0 0 0 -0.2270 5.1864 0.1464 C 0 0 0 0 0 0 0.0547 4.2377 1.0767 C 0 0 0 0 0 0 1.3565 3.5474 1.0143 C 0 0 0 0 0 0 2.2188 3.7632 0.1625 O 0 0 0 0 0 0 1.5974 2.6160 1.9497 N 0 0 0 0 0 0 0.7789 2.2550 2.9449 C 0 0 0 0 0 0 1.0885 1.3855 3.7493 O 0 0 0 0 0 0 -0.3946 2.8944 3.0169 N 0 0 0 0 0 0 -0.8368 3.8596 2.1951 C 0 0 0 0 0 0 -1.9362 4.3539 2.4360 O 0 0 0 0 0 0 -2.4518 9.4916 -0.5701 O 0 0 0 0 0 0 -4.8553 8.3243 -0.7702 O 0 0 0 0 0 0 -2.8218 4.2836 -0.1171 H 0 0 0 0 0 0 -4.8381 5.6444 -0.5143 H 0 0 0 0 0 0 -0.3947 7.8609 -0.1313 H 0 0 0 0 0 0 0.5252 5.3776 -0.6070 H 0 0 0 0 0 0 2.4851 2.1417 1.8973 H 0 0 0 0 0 0 -1.0064 2.6343 3.7742 H 0 0 0 0 0 0 -3.3510 9.7651 -0.7127 H 0 0 0 0 0 0 -5.6655 7.8385 -0.7955 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC02990158 > -63.0661 > 9.8725e-05 > 1 > ZINC02990158-272 $$$$ ZINC03080632 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -1.3857 1.8637 -0.0533 C 0 0 0 0 0 0 -0.2021 1.1036 -0.0973 C 0 0 0 0 0 0 1.0673 1.7323 -0.0306 C 0 0 0 0 0 0 1.1244 3.1461 0.0956 C 0 0 0 0 0 0 -0.0727 3.8956 0.1279 C 0 0 0 0 0 0 -1.3352 3.2696 0.0558 C 0 0 0 0 0 0 -2.5768 4.0688 0.0983 N 0 3 0 0 0 0 -2.4767 5.2857 0.2116 O 0 0 0 0 0 0 -3.6478 3.4759 0.0228 O 0 5 0 0 0 0 2.4090 3.8651 0.1965 N 0 3 0 0 0 0 2.4921 4.9516 -0.3684 O 0 0 0 0 0 0 3.3036 3.3810 0.8820 O 0 5 0 0 0 0 2.2533 1.0322 -0.1063 O 0 0 0 0 0 0 2.2258 -0.3878 -0.1746 C 0 0 0 0 0 0 3.6710 -0.9016 -0.2958 C 0 0 1 0 0 0 4.3540 -0.2505 0.2534 H 0 0 0 0 0 0 3.8467 -2.3483 0.1920 C 0 0 0 0 0 0 5.1486 -2.7915 -0.1672 O 0 0 0 0 0 0 4.0544 -0.9528 -1.6505 O 0 0 0 0 0 0 -2.3410 1.3608 -0.1103 H 0 0 0 0 0 0 -0.3010 0.0332 -0.1926 H 0 0 0 0 0 0 -0.0132 4.9713 0.2169 H 0 0 0 0 0 0 1.7787 -0.7658 0.7462 H 0 0 0 0 0 0 1.6260 -0.7461 -1.0130 H 0 0 0 0 0 0 3.7166 -2.4065 1.2739 H 0 0 0 0 0 0 3.1031 -3.0053 -0.2631 H 0 0 0 0 0 0 5.2766 -3.6699 0.1625 H 0 0 0 0 0 0 4.8114 -1.5326 -1.6409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M CHG 4 7 1 9 -1 10 1 12 -1 M END > ZINC03080632 > 15_R_19_14_17_16 > 27.4613 > 9.95053e-05 > 1 > 15_R_19_14_17_16 > 15_R_19_14_17_16 > ZINC03080632-273 $$$$ ZINC03141296 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.2601 0.1054 -2.0454 C 0 0 0 0 0 0 -0.8059 1.5427 -1.8312 C 0 0 0 0 0 0 0.2822 1.8988 -2.2740 O 0 0 0 0 0 0 -1.6654 2.3341 -1.1661 N 0 0 0 0 0 0 -1.5390 3.7046 -0.8065 C 0 0 0 0 0 0 -0.3107 4.4068 -0.7901 C 0 0 0 0 0 0 -0.2697 5.7609 -0.4069 C 0 0 0 0 0 0 -1.4446 6.4418 -0.0279 C 0 0 0 0 0 0 -2.6680 5.7352 -0.0315 C 0 0 0 0 0 0 -2.7132 4.3814 -0.4163 C 0 0 0 0 0 0 -1.3368 7.8501 0.3931 C 0 0 0 0 0 0 -2.1161 8.5136 1.2715 C 0 0 0 0 0 0 -1.9884 9.9124 1.6005 C 0 0 0 0 0 0 -1.2069 10.7554 1.1685 O 0 0 0 0 0 0 -2.9392 10.1119 2.5130 N 0 0 0 0 0 0 -3.6348 9.0101 2.8009 C 0 0 0 0 0 0 -4.5509 8.9160 3.6076 O 0 0 0 0 0 0 -3.1433 8.0279 2.0510 N 0 0 0 0 0 0 -1.4509 -0.3840 -1.0904 H 0 0 0 0 0 0 -2.1680 0.0757 -2.6475 H 0 0 0 0 0 0 -0.4886 -0.4614 -2.5678 H 0 0 0 0 0 0 -2.5417 1.9018 -0.9238 H 0 0 0 0 0 0 0.6186 3.9278 -1.0597 H 0 0 0 0 0 0 0.6818 6.2732 -0.4000 H 0 0 0 0 0 0 -3.5916 6.2275 0.2312 H 0 0 0 0 0 0 -3.6655 3.8716 -0.4189 H 0 0 0 0 0 0 -0.5677 8.4211 -0.1112 H 0 0 0 0 0 0 -3.1102 11.0016 2.9485 H 0 0 0 0 0 0 -3.4308 7.0635 2.0724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC03141296 > -20.9917 > 8.12967e-05 > 1 > ZINC03141296-274 $$$$ ZINC03161423 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.7803 -5.8083 0.1455 C 0 0 0 0 0 0 3.3377 -4.4267 -0.0251 C 0 0 0 0 0 0 4.5316 -4.9402 -1.6293 H 0 0 0 0 0 0 2.9117 -3.4429 0.7988 N 0 0 0 0 0 0 3.3474 -2.1267 0.6298 N 0 0 0 0 0 0 2.6568 -1.3831 -0.2446 C 0 0 0 0 0 0 1.8776 -1.8822 -1.0530 O 0 0 0 0 0 0 2.8421 0.1038 -0.1457 C 0 0 0 0 0 0 1.7814 0.9637 -0.5051 C 0 0 0 0 0 0 1.9374 2.3628 -0.4370 C 0 0 0 0 0 0 3.1611 2.9331 -0.0180 C 0 0 0 0 0 0 4.2271 2.0695 0.3262 C 0 0 0 0 0 0 4.0743 0.6694 0.2595 C 0 0 0 0 0 0 3.3255 4.4003 0.0540 N 0 3 0 0 0 0 2.3704 5.1042 -0.2550 O 0 0 0 0 0 0 4.4095 4.8395 0.4234 O 0 5 0 0 0 0 1.9180 -5.9508 -0.5081 H 0 0 0 0 0 0 3.5273 -6.5648 -0.0999 H 0 0 0 0 0 0 2.4613 -5.9795 1.1749 H 0 0 0 0 0 0 2.1177 -3.5821 1.4158 H 0 0 0 0 0 0 3.8697 -1.7984 1.4306 H 0 0 0 0 0 0 0.8371 0.5541 -0.8393 H 0 0 0 0 0 0 1.1114 3.0039 -0.7137 H 0 0 0 0 0 0 5.1740 2.4888 0.6382 H 0 0 0 0 0 0 4.9218 0.0495 0.5128 H 0 0 0 0 0 0 4.2403 -4.1994 -1.0016 N 0 3 0 0 0 0 4.5390 -3.2588 -1.2241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 4 1 0 0 0 2 26 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 26 27 1 0 0 0 M CHG 3 14 1 16 -1 26 1 M END > ZINC03161423 > 34.4834 > 0.000157929 > 1 > ZINC03161423-275 $$$$ ZINC03218612 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -0.0182 0.0115 -0.0424 C 0 0 0 0 0 0 -0.0179 1.4199 -0.0473 C 0 0 0 0 0 0 1.2015 2.1253 -0.0407 C 0 0 0 0 0 0 2.4205 1.4192 -0.0313 C 0 0 0 0 0 0 2.4199 0.0108 -0.0264 C 0 0 0 0 0 0 1.2006 -0.6975 -0.0300 C 0 0 0 0 0 0 1.2002 -2.2132 -0.0408 C 0 0 0 0 0 0 1.2095 -2.7592 -1.4710 C 0 0 0 0 0 0 1.2087 -4.5815 -1.4364 S 0 0 0 0 0 0 2.4829 -5.0277 -0.8632 O 0 0 0 0 0 0 -0.0732 -5.0269 -0.8801 O 0 0 0 0 0 0 1.2194 -5.0123 -3.0796 N 0 0 0 0 0 0 1.2020 3.4643 -0.0448 N 0 0 0 0 0 0 -0.9583 -0.5207 -0.0484 H 0 0 0 0 0 0 -0.9596 1.9488 -0.0575 H 0 0 0 0 0 0 3.3626 1.9475 -0.0291 H 0 0 0 0 0 0 3.3597 -0.5220 -0.0200 H 0 0 0 0 0 0 2.0684 -2.5833 0.5072 H 0 0 0 0 0 0 0.3247 -2.5828 0.4957 H 0 0 0 0 0 0 0.3272 -2.4229 -2.0112 H 0 0 0 0 0 0 2.0990 -2.4234 -1.9995 H 0 0 0 0 0 0 2.0980 -4.8243 -3.5562 H 0 0 0 0 0 0 0.3473 -4.8237 -3.5678 H 0 0 0 0 0 0 0.3463 3.9770 0.1107 H 0 0 0 0 0 0 2.0558 3.9765 0.1219 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 M END > ZINC03218612 > -66.0671 > 0.000131749 > 1 > ZINC03218612-276 $$$$ ZINC03394748 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.6123 1.5963 7.2125 C 0 0 0 0 0 0 -1.0000 1.8925 5.8790 O 0 0 0 0 0 0 -0.2818 1.3221 4.8500 C 0 0 0 0 0 0 0.8244 0.4562 5.0348 C 0 0 0 0 0 0 1.4989 -0.0805 3.9214 C 0 0 0 0 0 0 1.0801 0.2384 2.6163 C 0 0 0 0 0 0 -0.0198 1.0993 2.4169 C 0 0 0 0 0 0 -0.6903 1.6329 3.5366 C 0 0 0 0 0 0 -0.4441 1.4231 1.1820 N 0 0 0 0 0 0 0.0800 0.9982 -0.1052 C 0 0 0 0 0 0 -0.7057 1.6052 -1.2688 C 0 0 0 0 0 0 -1.6653 2.3462 -1.0439 O 0 0 0 0 0 0 -0.3031 1.2938 -2.5060 N 0 0 0 0 0 0 -0.9772 1.7996 -3.6157 N 0 0 0 0 0 0 0.4062 1.9302 7.4151 H 0 0 0 0 0 0 -1.2735 2.1191 7.9035 H 0 0 0 0 0 0 -0.6928 0.5291 7.4234 H 0 0 0 0 0 0 1.1752 0.1881 6.0195 H 0 0 0 0 0 0 2.3412 -0.7400 4.0686 H 0 0 0 0 0 0 1.6116 -0.1844 1.7773 H 0 0 0 0 0 0 -1.5339 2.2932 3.3997 H 0 0 0 0 0 0 -1.2435 2.0421 1.0734 H 0 0 0 0 0 0 0.0339 -0.0894 -0.1749 H 0 0 0 0 0 0 1.1259 1.2968 -0.1878 H 0 0 0 0 0 0 0.4802 0.6742 -2.6541 H 0 0 0 0 0 0 -1.9488 1.9508 -3.3410 H 0 0 0 0 0 0 -0.5947 2.7157 -3.8435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 M END > ZINC03394748 > 2.10454 > 6.62871e-05 > 1 > ZINC03394748-277 $$$$ ZINC03595439 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8294 -3.8709 4.4294 C 0 0 0 0 0 0 -1.5052 -2.9727 3.6793 C 0 0 0 0 0 0 -2.3117 -3.3453 2.6094 N 0 0 0 0 0 0 -2.4114 -4.7154 2.2722 C 0 0 0 0 0 0 -3.0818 -5.0912 1.3146 O 0 0 0 0 0 0 -1.7233 -5.6125 3.0429 N 0 0 0 0 0 0 -0.9753 -5.2589 4.0616 C 0 0 0 0 0 0 -0.3540 -6.2314 4.7369 N 0 0 0 0 0 0 -3.0198 -2.3160 1.8151 C 0 0 2 0 0 0 -3.9390 -2.7556 1.4213 H 0 0 0 0 0 0 -2.1829 -1.8560 0.5974 C 0 0 0 0 0 0 -1.2338 -0.6977 0.9444 C 0 0 2 0 0 0 -0.5294 -1.0454 1.7012 H 0 0 0 0 0 0 -2.0011 0.5369 1.4812 C 0 0 1 0 0 0 -2.5363 1.0028 0.6519 H 0 0 0 0 0 0 -3.0696 0.1238 2.4863 C 0 0 0 0 0 0 -3.5067 -1.1373 2.6491 C 0 0 0 0 0 0 -1.0380 1.5838 2.0782 C 0 0 0 0 0 0 -1.7402 2.7231 2.5455 O 0 0 0 0 0 0 -0.4882 -0.3410 -0.2024 O 0 0 0 0 0 0 -0.2201 -3.5299 5.2534 H 0 0 0 0 0 0 -1.3932 -1.9318 3.9417 H 0 0 0 0 0 0 -0.5026 -7.1799 4.4234 H 0 0 0 0 0 0 0.2306 -6.0392 5.5343 H 0 0 0 0 0 0 -1.6386 -2.7009 0.1730 H 0 0 0 0 0 0 -2.8650 -1.5202 -0.1858 H 0 0 0 0 0 0 -3.4919 0.9153 3.0890 H 0 0 0 0 0 0 -4.2728 -1.3475 3.3824 H 0 0 0 0 0 0 -0.3230 1.9015 1.3174 H 0 0 0 0 0 0 -0.4610 1.1549 2.8983 H 0 0 0 0 0 0 -1.1189 3.4158 2.7157 H 0 0 0 0 0 0 -0.1114 -1.1235 -0.5782 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03595439 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_12_18_16_15 > -7.11608 > 0.000105979 > 1 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_12_18_16_15 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_12_18_16_15 > ZINC03595439-278 $$$$ ZINC03595442 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.1893 5.4629 1.8999 C 0 0 0 0 0 0 -1.5111 4.1569 1.7464 C 0 0 0 0 0 0 -0.5659 3.1614 1.5207 N 0 0 0 0 0 0 0.7993 3.5262 1.4170 C 0 0 0 0 0 0 1.7011 2.7262 1.1805 O 0 0 0 0 0 0 1.1106 4.8683 1.5836 N 0 0 0 0 0 0 2.0823 5.1236 1.5169 H 0 0 0 0 0 0 0.2010 5.8910 1.8268 C 0 0 0 0 0 0 0.5989 7.0447 1.9552 O 0 0 0 0 0 0 -0.9069 1.7592 1.3353 C 0 0 2 0 0 0 -0.0991 1.1841 1.7945 H 0 0 0 0 0 0 -1.0067 1.3707 -0.1606 C 0 0 0 0 0 0 -2.4089 1.6343 -0.7334 C 0 0 2 0 0 0 -2.6187 2.7020 -0.6520 H 0 0 0 0 0 0 -3.4994 0.8362 0.0245 C 0 0 1 0 0 0 -3.4060 -0.2190 -0.2378 H 0 0 0 0 0 0 -3.2843 0.9126 1.5310 C 0 0 0 0 0 0 -2.1486 1.3380 2.1114 C 0 0 0 0 0 0 -4.9166 1.3037 -0.3668 C 0 0 0 0 0 0 -5.9105 0.5494 0.3057 O 0 0 0 0 0 0 -2.4278 1.2925 -2.1051 O 0 0 0 0 0 0 -1.9603 6.1988 2.0766 H 0 0 0 0 0 0 -2.5585 3.9000 1.8007 H 0 0 0 0 0 0 -0.7880 0.3059 -0.2583 H 0 0 0 0 0 0 -0.2413 1.8838 -0.7439 H 0 0 0 0 0 0 -4.1117 0.5945 2.1495 H 0 0 0 0 0 0 -2.0777 1.3611 3.1899 H 0 0 0 0 0 0 -5.0510 2.3618 -0.1388 H 0 0 0 0 0 0 -5.0584 1.1888 -1.4427 H 0 0 0 0 0 0 -6.7516 0.7368 -0.0846 H 0 0 0 0 0 0 -1.7262 1.7487 -2.5461 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03595442 > 10_R_3_18_12_11 > 13_R_21_15_12_14 > 15_S_13_19_17_16 > -12.0744 > 9.73645e-05 > 1 > 10_R_3_18_12_11 > 13_R_21_15_12_14 > 15_S_13_19_17_16 > 10_R_3_18_12_11 > 13_R_21_15_12_14 > 15_S_13_19_17_16 > ZINC03595442-279 $$$$ ZINC03609741 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.5825 -2.6983 -0.1490 C 0 0 0 0 0 0 3.6920 -1.8975 -0.4731 C 0 0 0 0 0 0 3.5427 -0.5013 -0.5782 C 0 0 0 0 0 0 2.2842 0.1131 -0.3609 C 0 0 0 0 0 0 1.1672 -0.6966 -0.0304 C 0 0 0 0 0 0 1.3275 -2.1000 0.0711 C 0 0 0 0 0 0 -0.0416 -0.1162 0.1919 N 0 3 0 0 0 0 -0.1978 1.2386 0.1052 C 0 0 0 0 0 0 0.9110 2.0592 -0.2721 C 0 0 0 0 0 0 2.1382 1.4636 -0.4735 N 0 3 0 0 0 0 3.1683 2.1517 -0.7640 O 0 5 0 0 0 0 0.7387 3.5582 -0.4806 C 0 0 0 0 0 0 -0.3065 4.0664 -0.8792 O 0 0 0 0 0 0 1.7910 4.3232 -0.2164 N 0 0 0 0 0 0 -1.5697 1.8271 0.4723 C 0 0 0 0 0 0 -1.5203 2.6837 1.6032 O 0 0 0 0 0 0 -1.0301 -0.8546 0.4811 O 0 5 0 0 0 0 2.6905 -3.7709 -0.0668 H 0 0 0 0 0 0 4.6585 -2.3511 -0.6428 H 0 0 0 0 0 0 4.4037 0.1006 -0.8314 H 0 0 0 0 0 0 0.4810 -2.7230 0.3233 H 0 0 0 0 0 0 2.6597 3.7849 -0.1599 H 0 0 0 0 0 0 1.7640 5.3124 -0.3844 H 0 0 0 0 0 0 -1.9872 2.3554 -0.3840 H 0 0 0 0 0 0 -2.3104 1.0611 0.6974 H 0 0 0 0 0 0 -2.3958 2.9987 1.7716 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 M CHG 4 7 1 10 1 11 -1 17 -1 M END > ZINC03609741 > 25.0943 > 0.000219197 > 1 > ZINC03609741-280 $$$$ ZINC03611029 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.4923 3.6313 -0.5727 C 0 0 0 0 0 0 -0.9757 3.2288 -0.6047 C 0 0 0 0 0 0 -1.8019 4.0087 -1.0684 O 0 0 0 0 0 0 -1.2590 2.0049 -0.1273 N 0 0 0 0 0 0 -2.5225 1.3602 -0.0168 C 0 0 0 0 0 0 -2.5275 -0.0457 0.0694 C 0 0 0 0 0 0 -3.7403 -0.7480 0.2001 C 0 0 0 0 0 0 -4.9769 -0.0643 0.2603 C 0 0 0 0 0 0 -4.9730 1.3561 0.1908 C 0 0 0 0 0 0 -3.7544 2.0531 0.0553 C 0 0 0 0 0 0 -6.1202 2.1005 0.2566 O 0 0 0 0 0 0 -6.2169 -0.8412 0.3970 C 0 0 0 0 0 0 -7.4797 -0.3948 0.4681 N 0 0 0 0 0 0 -8.2780 -1.5072 0.5903 N 0 0 0 0 0 0 -7.4451 -2.5435 0.5844 C 0 0 0 0 0 0 -6.1408 -2.1993 0.4671 O 0 0 0 0 0 0 -7.7698 -3.8515 0.6816 O 0 0 0 0 0 0 0.6133 4.6489 -0.9456 H 0 0 0 0 0 0 0.8785 3.5963 0.4459 H 0 0 0 0 0 0 1.0858 2.9676 -1.2011 H 0 0 0 0 0 0 -0.4605 1.4539 0.1419 H 0 0 0 0 0 0 -1.6021 -0.6019 0.0265 H 0 0 0 0 0 0 -3.7110 -1.8265 0.2545 H 0 0 0 0 0 0 -3.7880 3.1323 0.0165 H 0 0 0 0 0 0 -6.9146 1.5814 0.3291 H 0 0 0 0 0 0 -8.7109 -3.8778 0.7494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 M END > ZINC03611029 > -2.35619 > 6.33561e-05 > 1 > ZINC03611029-281 $$$$ ZINC03612738 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.2203 0.9935 0.1788 C 0 0 0 0 0 0 -1.3368 1.7889 -0.1435 C 0 0 0 0 0 0 -1.2127 3.1910 -0.1962 C 0 0 0 0 0 0 0.0298 3.8036 0.0717 C 0 0 0 0 0 0 1.1450 3.0031 0.3992 C 0 0 0 0 0 0 1.0206 1.6013 0.4502 C 0 0 0 0 0 0 0.1668 5.3162 0.0015 C 0 0 0 0 0 0 0.1052 5.8897 -1.4335 C 0 0 0 0 0 0 -0.1516 7.4049 -1.3750 C 0 0 0 0 0 0 -0.4313 7.9116 -2.6715 O 0 0 0 0 0 0 -0.6922 9.2085 -2.8120 C 0 0 0 0 0 0 -0.7295 10.0349 -1.9093 O 0 0 0 0 0 0 -0.9110 9.4690 -4.1335 N 0 0 0 0 0 0 1.3817 5.5933 -2.2470 C 0 0 0 0 0 0 1.4734 4.2082 -2.5363 O 0 0 0 0 0 0 2.5748 3.7269 -3.0956 C 0 0 0 0 0 0 3.5377 4.3826 -3.4736 O 0 0 0 0 0 0 2.4597 2.3696 -3.1662 N 0 0 0 0 0 0 -0.3169 -0.0817 0.2218 H 0 0 0 0 0 0 -2.2901 1.3238 -0.3492 H 0 0 0 0 0 0 -2.0741 3.7935 -0.4461 H 0 0 0 0 0 0 2.1037 3.4592 0.6009 H 0 0 0 0 0 0 1.8782 0.9931 0.6993 H 0 0 0 0 0 0 -0.6433 5.7342 0.6006 H 0 0 0 0 0 0 1.0897 5.6296 0.4913 H 0 0 0 0 0 0 -0.7480 5.4455 -1.9476 H 0 0 0 0 0 0 -1.0035 7.6154 -0.7264 H 0 0 0 0 0 0 0.7115 7.9210 -0.9515 H 0 0 0 0 0 0 -0.8443 8.7045 -4.7839 H 0 0 0 0 0 0 -1.1157 10.4221 -4.3856 H 0 0 0 0 0 0 1.3672 6.1395 -3.1910 H 0 0 0 0 0 0 2.2646 5.9250 -1.6982 H 0 0 0 0 0 0 1.6293 1.9557 -2.7729 H 0 0 0 0 0 0 3.2311 1.8587 -3.5608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03612738 > -76.9058 > 6.25913e-05 > 1 > ZINC03612738-282 $$$$ ZINC03612761 3D Structure written by MMmdl. 29 28 0 0 1 0 999 V2000 -0.7472 2.0053 1.2914 C 0 0 0 0 0 0 -0.0188 1.5448 0.0104 C 0 0 0 0 0 0 0.0213 -0.0094 -0.0318 C 0 0 0 0 0 0 0.6885 -0.6113 -1.2020 C 0 0 0 0 0 0 1.2445 -1.0901 -2.1776 C 0 0 0 0 0 0 1.4099 2.1385 0.0012 C 0 0 0 0 0 0 2.1697 1.6686 1.1068 O 0 0 0 0 0 0 3.4354 2.0541 1.2254 C 0 0 0 0 0 0 4.0343 2.8031 0.4639 O 0 0 0 0 0 0 3.9637 1.4760 2.3430 N 0 0 0 0 0 0 -0.7578 2.1158 -1.2232 C 0 0 0 0 0 0 -2.0893 1.6240 -1.2988 O 0 0 0 0 0 0 -2.8504 1.9884 -2.3248 C 0 0 0 0 0 0 -2.5193 2.7346 -3.2376 O 0 0 0 0 0 0 -4.0709 1.3920 -2.1950 N 0 0 0 0 0 0 -0.2427 1.6485 2.1897 H 0 0 0 0 0 0 -0.7924 3.0931 1.3514 H 0 0 0 0 0 0 -1.7712 1.6326 1.3264 H 0 0 0 0 0 0 0.5261 -0.3982 0.8529 H 0 0 0 0 0 0 -0.9908 -0.4141 -0.0039 H 0 0 0 0 0 0 1.7318 -1.5032 -3.0328 H 0 0 0 0 0 0 1.9237 1.8810 -0.9266 H 0 0 0 0 0 0 1.3622 3.2280 0.0392 H 0 0 0 0 0 0 3.3698 0.8739 2.8870 H 0 0 0 0 0 0 4.9258 1.6826 2.5548 H 0 0 0 0 0 0 -0.7830 3.2056 -1.1724 H 0 0 0 0 0 0 -0.2245 1.8585 -2.1399 H 0 0 0 0 0 0 -4.2206 0.7945 -1.4001 H 0 0 0 0 0 0 -4.7522 1.5814 -2.9113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 5 3 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC03612761 > -84.3881 > 0.000185272 > 1 > ZINC03612761-283 $$$$ ZINC03612774 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 1.6811 1.9942 -1.6878 C 0 0 0 0 0 0 1.4969 1.6568 -0.1934 C 0 0 0 0 0 0 0.1179 0.9563 -0.0412 C 0 0 2 0 0 0 0.2684 -0.1209 0.0471 H 0 0 0 0 0 0 -0.5108 1.1800 -1.3981 C 0 0 0 0 0 0 0.3242 1.7327 -2.2751 C 0 0 0 0 0 0 -0.7242 1.4497 1.1729 C 0 0 0 0 0 0 -2.1808 0.9382 1.1448 C 0 0 0 0 0 0 -2.9829 1.7194 0.2697 O 0 0 0 0 0 0 -4.2384 1.3470 0.0404 C 0 0 0 0 0 0 -4.7962 0.3665 0.5161 O 0 0 0 0 0 0 -4.8061 2.2398 -0.8213 N 0 0 0 0 0 0 -0.0954 1.0086 2.5122 C 0 0 0 0 0 0 1.1069 1.7121 2.7873 O 0 0 0 0 0 0 1.8192 1.3769 3.8587 C 0 0 0 0 0 0 1.5349 0.5020 4.6667 O 0 0 0 0 0 0 2.9270 2.1720 3.9112 N 0 0 0 0 0 0 1.9820 3.0315 -1.8394 H 0 0 0 0 0 0 2.4175 1.3436 -2.1609 H 0 0 0 0 0 0 1.5138 2.5900 0.3707 H 0 0 0 0 0 0 2.3104 1.0392 0.1899 H 0 0 0 0 0 0 -1.5217 0.8764 -1.6292 H 0 0 0 0 0 0 0.0902 1.9505 -3.3075 H 0 0 0 0 0 0 -0.7631 2.5399 1.1679 H 0 0 0 0 0 0 -2.2075 -0.1141 0.8568 H 0 0 0 0 0 0 -2.6228 1.0050 2.1401 H 0 0 0 0 0 0 -4.2453 3.0134 -1.1356 H 0 0 0 0 0 0 -5.7663 2.0812 -1.0794 H 0 0 0 0 0 0 -0.7889 1.2021 3.3321 H 0 0 0 0 0 0 0.0915 -0.0666 2.5029 H 0 0 0 0 0 0 3.0501 2.8573 3.1855 H 0 0 0 0 0 0 3.5611 2.0248 4.6791 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC03612774 > 3_R_7_5_2_4 > -58.2962 > 0.000146003 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC03612774-284 $$$$ ZINC03612959 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.1624 1.1656 -0.3291 C 0 0 0 0 0 0 1.2820 1.9980 -0.1476 C 0 0 0 0 0 0 1.1059 3.3829 0.0362 C 0 0 0 0 0 0 -0.1817 3.9561 0.0378 C 0 0 0 0 0 0 -1.3047 3.1080 -0.1382 C 0 0 0 0 0 0 -1.1300 1.7222 -0.3228 C 0 0 0 0 0 0 -0.2445 5.3203 0.2288 O 0 0 0 0 0 0 -1.4724 6.0181 0.0201 C 0 0 0 0 0 0 -1.3666 7.4074 0.6704 C 0 0 0 0 0 0 -0.4133 8.2325 0.0176 O 0 0 0 0 0 0 -0.2800 9.4907 0.4133 C 0 0 0 0 0 0 -0.9055 10.0307 1.3173 O 0 0 0 0 0 0 0.6693 10.0913 -0.3605 N 0 0 0 0 0 0 -1.8840 6.0579 -1.4665 C 0 0 0 0 0 0 -0.8174 6.5085 -2.2891 O 0 0 0 0 0 0 -1.0626 6.7954 -3.5587 C 0 0 0 0 0 0 -2.1567 6.7553 -4.1076 O 0 0 0 0 0 0 0.1130 7.1379 -4.1604 N 0 0 0 0 0 0 0.2947 0.1024 -0.4703 H 0 0 0 0 0 0 2.2764 1.5761 -0.1484 H 0 0 0 0 0 0 1.9689 4.0175 0.1759 H 0 0 0 0 0 0 -2.3140 3.4866 -0.1339 H 0 0 0 0 0 0 -1.9910 1.0838 -0.4582 H 0 0 0 0 0 0 -2.2611 5.5165 0.5801 H 0 0 0 0 0 0 -2.3420 7.8956 0.6387 H 0 0 0 0 0 0 -1.0961 7.3046 1.7221 H 0 0 0 0 0 0 1.1043 9.5383 -1.0786 H 0 0 0 0 0 0 0.8715 11.0591 -0.1724 H 0 0 0 0 0 0 -2.1841 5.0677 -1.8084 H 0 0 0 0 0 0 -2.7523 6.7081 -1.5852 H 0 0 0 0 0 0 0.9516 7.0844 -3.6080 H 0 0 0 0 0 0 0.0784 7.3630 -5.1409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03612959 > -79.5005 > 8.28667e-05 > 1 > ZINC03612959-285 $$$$ ZINC03617661 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6966 0.3742 0.7351 C 0 0 0 0 0 0 -0.7815 0.0946 -0.4572 C 0 0 0 0 0 0 -1.3237 0.7411 -1.5966 O 0 0 0 0 0 0 -0.5597 0.5428 -2.7459 C 0 0 0 0 0 0 -1.1807 1.2500 -3.8505 N 0 0 0 0 0 0 -2.4570 1.8055 -3.8561 C 0 0 0 0 0 0 -2.6883 2.3911 -5.0745 C 0 0 0 0 0 0 -1.5241 2.1799 -5.8837 C 0 0 0 0 0 0 -0.5931 1.4626 -5.0923 C 0 0 0 0 0 0 0.6462 1.0509 -5.4686 N 0 0 0 0 0 0 0.9106 1.4097 -6.7227 C 0 0 0 0 0 0 0.1403 2.0798 -7.5781 N 0 0 0 0 0 0 -1.0766 2.4808 -7.1862 C 0 0 0 0 0 0 -1.7920 3.1579 -8.0831 N 0 0 0 0 0 0 -3.8993 3.0799 -5.5593 C 0 0 0 0 0 0 -4.2885 3.0352 -6.7190 O 0 0 0 0 0 0 -4.5130 3.8119 -4.6449 N 0 0 0 0 0 0 -2.7028 -0.0029 0.5518 H 0 0 0 0 0 0 -1.3184 -0.1047 1.6384 H 0 0 0 0 0 0 -1.7693 1.4446 0.9285 H 0 0 0 0 0 0 -0.7097 -0.9808 -0.6284 H 0 0 0 0 0 0 0.2237 0.4662 -0.2514 H 0 0 0 0 0 0 0.4517 0.9351 -2.6177 H 0 0 0 0 0 0 -0.5038 -0.5150 -3.0095 H 0 0 0 0 0 0 -3.0961 1.7274 -2.9878 H 0 0 0 0 0 0 1.8800 1.1171 -7.0986 H 0 0 0 0 0 0 -2.7924 3.2159 -7.8993 H 0 0 0 0 0 0 -1.5189 3.0817 -9.0487 H 0 0 0 0 0 0 -4.1287 3.8887 -3.7193 H 0 0 0 0 0 0 -5.3286 4.3299 -4.9284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03617661 > -141.331 > 0.000116825 > 1 > ZINC03617661-286 $$$$ ZINC03630559 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.2613 -3.6739 -0.0207 C 0 0 0 0 0 0 2.8443 -2.3482 -0.2479 C 0 0 0 0 0 0 1.4858 -1.9766 -0.0917 C 0 0 0 0 0 0 0.5599 -2.9725 0.3136 C 0 0 0 0 0 0 0.9782 -4.2995 0.5386 C 0 0 0 0 0 0 2.3286 -4.6503 0.3712 C 0 0 0 0 0 0 0.0812 -5.2525 0.9223 O 0 0 0 0 0 0 1.0946 -0.6154 -0.3181 N 0 0 0 0 0 0 2.0510 0.4700 -0.3944 C 0 0 0 0 0 0 1.1650 1.7136 -0.4214 C 0 0 2 0 0 0 1.1337 2.1659 0.5706 H 0 0 0 0 0 0 -0.1083 1.1716 -0.7176 O 0 0 0 0 0 0 -0.1886 -0.1553 -0.5973 C 0 0 0 0 0 0 -1.2291 -0.7929 -0.7342 O 0 0 0 0 0 0 1.5909 2.7434 -1.4726 C 0 0 0 0 0 0 0.8507 3.9373 -1.2816 O 0 0 0 0 0 0 1.1489 4.9968 -2.0218 C 0 0 0 0 0 0 2.0455 5.0611 -2.8533 O 0 0 0 0 0 0 0.2916 6.0085 -1.7014 N 0 0 0 0 0 0 4.2991 -3.9445 -0.1485 H 0 0 0 0 0 0 3.5895 -1.6289 -0.5519 H 0 0 0 0 0 0 -0.4800 -2.7313 0.4688 H 0 0 0 0 0 0 2.6477 -5.6681 0.5446 H 0 0 0 0 0 0 -0.8113 -4.9426 0.9524 H 0 0 0 0 0 0 2.7304 0.4806 0.4588 H 0 0 0 0 0 0 2.6342 0.3767 -1.3121 H 0 0 0 0 0 0 2.6541 2.9622 -1.3605 H 0 0 0 0 0 0 1.4399 2.3572 -2.4818 H 0 0 0 0 0 0 -0.4195 5.8257 -1.0134 H 0 0 0 0 0 0 0.3986 6.8767 -2.2001 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03630559 > 10_S_12_15_9_11 > -36.1461 > 9.58361e-05 > 1 > 10_S_12_15_9_11 > 10_S_12_15_9_11 > ZINC03630559-287 $$$$ ZINC03633783 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 1.2419 -0.2788 -0.6616 C 0 0 0 0 0 0 2.0064 0.9092 -0.4778 C 0 0 0 0 0 0 1.1583 1.7850 0.1400 C 0 0 0 0 0 0 -0.0704 1.2374 0.3549 O 0 0 0 0 0 0 -0.0045 -0.0351 -0.1439 C 0 0 0 0 0 0 -1.1913 -0.9088 -0.0658 C 0 0 0 0 0 0 -1.1695 -2.0529 -0.5197 O 0 0 0 0 0 0 -2.2721 -0.3762 0.5190 N 0 0 0 0 0 0 -3.4381 -1.1242 0.6900 N 0 0 1 0 0 0 -4.5282 -0.6373 -0.1611 C 0 0 0 0 0 0 -5.8153 -1.4607 -0.0188 C 0 0 0 0 0 0 -6.6066 -0.9124 1.0145 O 0 0 0 0 0 0 1.4882 3.1251 0.5278 N 0 3 0 0 0 0 2.6213 3.5359 0.2968 O 0 0 0 0 0 0 0.6145 3.7918 1.0712 O 0 5 0 0 0 0 1.5531 -1.2091 -1.1163 H 0 0 0 0 0 0 3.0325 1.1038 -0.7556 H 0 0 0 0 0 0 -2.2316 0.5606 0.8957 H 0 0 0 0 0 0 -3.2234 -2.0972 0.4679 H 0 0 0 0 0 0 -4.7234 0.4167 0.0437 H 0 0 0 0 0 0 -4.1934 -0.7004 -1.1979 H 0 0 0 0 0 0 -6.3894 -1.4123 -0.9452 H 0 0 0 0 0 0 -5.6003 -2.5134 0.1721 H 0 0 0 0 0 0 -7.3596 -1.4669 1.1544 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03633783 > 32.9522 > 0.000108798 > 1 > 9_R_8_10_19 > 9_R_8_10_19 > ZINC03633783-288 $$$$ ZINC03642810 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -7.8587 -1.5068 3.0170 C 0 0 0 0 0 0 -6.5353 -1.8816 3.3211 C 0 0 0 0 0 0 -5.4560 -1.2111 2.7132 C 0 0 0 0 0 0 -5.6954 -0.1675 1.7989 C 0 0 0 0 0 0 -7.0274 0.2254 1.5094 C 0 0 0 0 0 0 -8.1028 -0.4553 2.1119 C 0 0 0 0 0 0 -7.2918 1.2583 0.6406 O 0 0 0 0 0 0 -6.1687 2.0845 0.3500 C 0 0 0 0 0 0 -4.9402 1.2046 0.0328 C 0 0 2 0 0 0 -5.1861 0.5080 -0.7711 H 0 0 0 0 0 0 -4.6247 0.4620 1.2086 O 0 0 0 0 0 0 -3.6902 2.0252 -0.3616 C 0 0 1 0 0 0 -3.4456 2.6918 0.4681 H 0 0 0 0 0 0 -2.4926 1.0733 -0.6145 C 0 0 1 0 0 0 -2.7106 0.0692 -0.2388 H 0 0 0 0 0 0 -2.2691 0.9676 -2.0098 O 0 0 0 0 0 0 -1.3816 1.6039 0.0519 O 0 0 0 0 0 0 -0.4444 0.7232 0.4630 C 0 0 0 0 0 0 -0.4929 -0.4990 0.3850 O 0 0 0 0 0 0 0.5919 1.4224 1.0167 N 0 0 0 0 0 0 -3.9589 2.8120 -1.5158 O 0 0 0 0 0 0 -8.6873 -2.0229 3.4801 H 0 0 0 0 0 0 -6.3469 -2.6861 4.0173 H 0 0 0 0 0 0 -4.4410 -1.5032 2.9396 H 0 0 0 0 0 0 -9.1169 -0.1625 1.8833 H 0 0 0 0 0 0 -5.9674 2.7468 1.1933 H 0 0 0 0 0 0 -6.4243 2.7173 -0.4999 H 0 0 0 0 0 0 -2.1796 1.8579 -2.3235 H 0 0 0 0 0 0 1.3687 0.8848 1.3655 H 0 0 0 0 0 0 0.5372 2.4266 1.0279 H 0 0 0 0 0 0 -4.2062 2.2097 -2.2053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03642810 > 9_S_11_12_8_10 > 12_S_21_14_9_13 > 14_S_17_16_12_15 > -12.168 > 8.14773e-05 > 1 > 9_S_11_12_8_10 > 12_S_21_14_9_13 > 14_S_17_16_12_15 > 9_S_11_12_8_10 > 12_S_21_14_9_13 > 14_S_17_16_12_15 > ZINC03642810-289 $$$$ ZINC03643211 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.1462 -0.5850 0.9381 C 0 0 0 0 0 0 1.3346 -1.9804 0.9660 C 0 0 0 0 0 0 0.5237 -2.8176 0.1739 C 0 0 0 0 0 0 -0.4743 -2.2583 -0.6490 C 0 0 0 0 0 0 -0.6647 -0.8632 -0.6767 C 0 0 0 0 0 0 0.1402 -0.0270 0.1242 C 0 0 0 0 0 0 -0.0347 1.4303 0.0829 C 0 0 0 0 0 0 -1.1532 2.0687 0.4994 C 0 0 0 0 0 0 -1.2796 3.5814 0.3475 C 0 0 0 0 0 0 -0.1307 4.2739 -0.3887 C 0 0 0 0 0 0 -0.1772 5.4740 -0.6368 O 0 0 0 0 0 0 0.9201 3.5250 -0.7521 N 0 0 0 0 0 0 0.9990 2.1401 -0.5135 N 0 0 0 0 0 0 -2.3574 1.3749 1.1259 C 0 0 0 0 0 0 -2.7686 2.0363 2.3065 O 0 0 0 0 0 0 0.7038 -4.1438 0.2004 N 0 0 0 0 0 0 1.7664 0.0546 1.5494 H 0 0 0 0 0 0 2.1044 -2.3971 1.5989 H 0 0 0 0 0 0 -1.0967 -2.8894 -1.2662 H 0 0 0 0 0 0 -1.4240 -0.4369 -1.3158 H 0 0 0 0 0 0 -1.3614 4.0315 1.3367 H 0 0 0 0 0 0 -2.2062 3.8052 -0.1799 H 0 0 0 0 0 0 1.7009 3.9474 -1.2330 H 0 0 0 0 0 0 1.7905 1.6348 -0.8888 H 0 0 0 0 0 0 -3.1793 1.3782 0.4090 H 0 0 0 0 0 0 -2.1435 0.3341 1.3689 H 0 0 0 0 0 0 -3.4852 1.5570 2.6947 H 0 0 0 0 0 0 0.0834 -4.7700 -0.2921 H 0 0 0 0 0 0 1.3506 -4.5740 0.8456 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03643211 > -1.66931 > 7.39678e-05 > 1 > ZINC03643211-290 $$$$ ZINC03646540 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -4.2116 4.2270 4.6239 C 0 0 0 0 0 0 -3.3111 3.0082 4.8576 C 0 0 1 0 0 0 -3.9481 2.1547 5.0965 H 0 0 0 0 0 0 -2.4682 2.6679 3.6385 C 0 0 0 0 0 0 -2.6170 1.4139 3.0051 C 0 0 0 0 0 0 -1.8348 1.0904 1.8778 C 0 0 0 0 0 0 -0.8998 2.0211 1.3877 C 0 0 0 0 0 0 -0.7445 3.2752 2.0084 C 0 0 0 0 0 0 -1.5272 3.5965 3.1361 C 0 0 0 0 0 0 0.0718 1.6092 -0.0591 S 0 0 0 0 0 0 0.8811 0.4158 0.2157 O 0 0 0 0 0 0 0.6762 2.8399 -0.5855 O 0 0 0 0 0 0 -1.1094 1.1474 -1.1901 N 0 0 0 0 0 0 -2.5081 3.2492 5.9888 O 0 0 0 0 0 0 -4.8785 4.0584 3.7779 H 0 0 0 0 0 0 -4.8346 4.4233 5.4972 H 0 0 0 0 0 0 -3.6369 5.1298 4.4178 H 0 0 0 0 0 0 -3.3271 0.6927 3.3837 H 0 0 0 0 0 0 -1.9380 0.1337 1.3860 H 0 0 0 0 0 0 -0.0250 3.9806 1.6178 H 0 0 0 0 0 0 -1.4030 4.5592 3.6096 H 0 0 0 0 0 0 -0.6419 0.6545 -1.9477 H 0 0 0 0 0 0 -1.5684 1.9858 -1.5381 H 0 0 0 0 0 0 -1.8413 3.8761 5.7569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC03646540 > 2_S_14_4_1_3 > -23.5272 > 7.20141e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03646540-291 $$$$ ZINC03648524 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.9153 -3.6408 0.2629 C 0 0 0 0 0 0 1.3564 -2.4107 0.2727 C 0 0 0 0 0 0 0.0429 -2.1855 -0.1155 N 0 0 0 0 0 0 -0.7469 -3.2745 -0.5647 C 0 0 0 0 0 0 -1.9048 -3.1422 -0.9549 O 0 0 0 0 0 0 -0.1612 -4.5124 -0.5645 N 0 0 0 0 0 0 1.0770 -4.7266 -0.1855 C 0 0 0 0 0 0 1.5267 -5.9849 -0.2329 N 0 0 0 0 0 0 -0.5362 -0.8879 -0.1489 C 0 0 0 0 0 0 0.1430 0.2710 -0.1151 C 0 0 0 0 0 0 1.4475 0.9713 -0.0998 C 0 0 0 0 0 0 0.0738 1.7453 -0.0815 C 0 0 0 0 0 0 -0.4154 2.4462 -1.3406 C 0 0 0 0 0 0 -1.8167 2.3124 -1.4707 O 0 0 0 0 0 0 -0.4271 2.4212 1.1927 C 0 0 0 0 0 0 0.0535 1.7940 2.3697 O 0 0 0 0 0 0 2.9389 -3.7665 0.5838 H 0 0 0 0 0 0 1.9691 -1.5932 0.6180 H 0 0 0 0 0 0 0.8839 -6.6933 -0.5568 H 0 0 0 0 0 0 2.4632 -6.2285 0.0463 H 0 0 0 0 0 0 -1.6166 -0.8874 -0.1169 H 0 0 0 0 0 0 2.0367 1.0358 -1.0116 H 0 0 0 0 0 0 2.0412 1.0049 0.8113 H 0 0 0 0 0 0 -0.1389 3.5010 -1.3090 H 0 0 0 0 0 0 0.0672 2.0087 -2.2160 H 0 0 0 0 0 0 -2.0845 2.6310 -2.3207 H 0 0 0 0 0 0 -0.1058 3.4633 1.1940 H 0 0 0 0 0 0 -1.5185 2.4206 1.2026 H 0 0 0 0 0 0 -0.3850 0.9601 2.4572 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03648524 > 19.1766 > 9.25269e-05 > 1 > ZINC03648524-292 $$$$ ZINC03648551 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.8682 -0.5048 -0.1860 C 0 0 0 0 0 0 -4.8972 0.3398 -0.0544 N 0 0 0 0 0 0 -4.6554 1.6555 0.1138 C 0 0 0 0 0 0 -3.3166 2.1118 0.1465 C 0 0 0 0 0 0 -2.3272 1.1028 -0.0065 C 0 0 0 0 0 0 -2.5604 -0.2316 -0.1764 N 0 0 0 0 0 0 -1.1157 1.7749 0.0567 N 0 0 0 0 0 0 -1.4502 3.1031 0.2410 C 0 0 0 0 0 0 -2.7300 3.3606 0.2995 N 0 0 0 0 0 0 0.1439 1.1534 -0.0516 C 0 0 0 0 0 0 1.2789 1.8678 0.0108 C 0 0 0 0 0 0 1.9359 3.1858 0.1587 C 0 0 0 0 0 0 2.7545 1.8485 -0.0173 C 0 0 0 0 0 0 3.4908 1.2112 1.1585 C 0 0 0 0 0 0 2.9313 1.5649 2.4116 O 0 0 0 0 0 0 3.4178 1.5374 -1.3512 C 0 0 0 0 0 0 3.2648 0.1692 -1.6731 O 0 0 0 0 0 0 -5.7028 2.4735 0.2434 N 0 0 0 0 0 0 -4.1299 -1.5461 -0.3174 H 0 0 0 0 0 0 -0.7167 3.8910 0.3341 H 0 0 0 0 0 0 0.1169 0.0813 -0.1808 H 0 0 0 0 0 0 1.9492 3.8822 -0.6767 H 0 0 0 0 0 0 1.9823 3.6673 1.1334 H 0 0 0 0 0 0 3.4823 0.1253 1.0492 H 0 0 0 0 0 0 4.5342 1.5281 1.1417 H 0 0 0 0 0 0 2.0893 1.1408 2.4926 H 0 0 0 0 0 0 2.9646 2.1417 -2.1386 H 0 0 0 0 0 0 4.4761 1.7994 -1.3090 H 0 0 0 0 0 0 3.6279 0.0081 -2.5322 H 0 0 0 0 0 0 -5.5277 3.4590 0.3725 H 0 0 0 0 0 0 -6.6352 2.0951 0.2150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03648551 > 22.7852 > 6.00899e-05 > 1 > ZINC03648551-293 $$$$ ZINC03648724 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -1.2585 1.6831 0.1946 C 0 0 0 0 0 0 -0.0566 1.0654 0.1700 C 0 0 0 0 0 0 1.1328 1.7665 0.0541 N 0 0 0 0 0 0 1.1075 3.1731 -0.0502 C 0 0 0 0 0 0 2.1451 3.8196 -0.1695 O 0 0 0 0 0 0 -0.1159 3.7852 -0.0228 N 0 0 0 0 0 0 -1.2452 3.1242 0.0913 C 0 0 0 0 0 0 -2.3764 3.8370 0.1062 N 0 0 0 0 0 0 2.3987 1.0222 0.0381 C 0 0 0 0 0 0 2.9128 0.8179 -1.4013 C 0 0 0 0 0 0 4.2305 0.0264 -1.4832 C 0 0 1 0 0 0 4.1024 -0.9356 -0.9842 H 0 0 0 0 0 0 4.6677 -0.2218 -2.9387 C 0 0 0 0 0 0 5.9137 -1.1124 -3.0576 C 0 0 0 0 0 0 6.1810 -1.3695 -4.4226 O 0 0 0 0 0 0 5.2429 0.7439 -0.8061 O 0 0 0 0 0 0 -2.1605 1.0964 0.2877 H 0 0 0 0 0 0 -0.0350 -0.0119 0.2429 H 0 0 0 0 0 0 -2.2917 4.8405 0.0305 H 0 0 0 0 0 0 -3.2808 3.4021 0.1927 H 0 0 0 0 0 0 3.1415 1.5576 0.6335 H 0 0 0 0 0 0 2.2870 0.0566 0.5327 H 0 0 0 0 0 0 2.1482 0.2922 -1.9747 H 0 0 0 0 0 0 3.0363 1.7866 -1.8887 H 0 0 0 0 0 0 3.8481 -0.7016 -3.4755 H 0 0 0 0 0 0 4.8449 0.7274 -3.4464 H 0 0 0 0 0 0 6.7764 -0.6236 -2.6020 H 0 0 0 0 0 0 5.7624 -2.0573 -2.5340 H 0 0 0 0 0 0 6.9913 -1.8536 -4.4894 H 0 0 0 0 0 0 5.2094 1.6519 -1.0762 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC03648724 > 11_S_16_13_10_12 > -15.1383 > 5.13295e-05 > 1 > 11_S_16_13_10_12 > 11_S_16_13_10_12 > ZINC03648724-294 $$$$ ZINC03652708 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -1.9782 2.9892 -0.6114 C 0 0 0 0 0 0 -3.3671 3.0756 -0.3983 C 0 0 0 0 0 0 -3.8657 3.5661 0.8222 C 0 0 0 0 0 0 -2.9737 3.9737 1.8334 C 0 0 0 0 0 0 -1.5828 3.8851 1.6235 C 0 0 0 0 0 0 -1.0779 3.3886 0.4006 C 0 0 0 0 0 0 0.4203 3.2715 0.1695 C 0 0 1 0 0 0 0.9276 3.7504 1.0097 H 0 0 0 0 0 0 0.9334 1.8536 0.0876 C 0 0 0 0 0 0 0.5973 -0.1051 0.4528 H 0 0 0 0 0 0 2.1085 1.6246 -0.5374 N 0 0 0 0 0 0 2.4530 0.2734 -0.6489 O 0 0 0 0 0 0 0.7998 3.9849 -0.9846 O 0 0 0 0 0 0 -5.2121 3.6375 1.0089 O 0 0 0 0 0 0 -1.6130 2.6170 -1.5590 H 0 0 0 0 0 0 -4.0571 2.7708 -1.1737 H 0 0 0 0 0 0 -3.3489 4.3561 2.7726 H 0 0 0 0 0 0 -0.9160 4.2052 2.4122 H 0 0 0 0 0 0 2.5089 2.2126 -1.2676 H 0 0 0 0 0 0 3.2855 0.1978 -0.1959 H 0 0 0 0 0 0 0.3233 4.8068 -0.9882 H 0 0 0 0 0 0 -5.4915 4.0414 1.8173 H 0 0 0 0 0 0 0.2497 0.8298 0.6342 N 0 3 0 0 0 0 -0.6770 0.9664 1.0206 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 11 1 0 0 0 9 23 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 23 24 1 0 0 0 M CHG 1 23 1 M END > ZINC03652708 > 7_S_13_9_6_8 > 28.8541 > 0.000126036 > 1 > 7_S_13_9_6_8 > 7_S_13_9_6_8 > ZINC03652708-295 $$$$ ZINC03653570 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.4378 -0.1668 3.4657 C 0 0 0 0 0 0 -5.2517 0.9447 2.9937 C 0 0 0 0 0 0 -4.9941 2.2243 2.4076 C 0 0 0 0 0 0 -4.0049 2.4095 1.4986 C 0 0 0 0 0 0 -3.7393 3.6387 0.9146 N 0 0 0 0 0 0 -4.5234 4.7605 1.2621 C 0 0 0 0 0 0 -4.3618 5.8769 0.7741 O 0 0 0 0 0 0 -5.5288 4.5589 2.1960 N 0 0 0 0 0 0 -6.0916 5.3559 2.4420 H 0 0 0 0 0 0 -5.8389 3.3522 2.8168 C 0 0 0 0 0 0 -6.7618 3.3258 3.6301 O 0 0 0 0 0 0 -2.6825 3.8257 -0.0539 C 0 0 0 0 0 0 -3.0070 3.6674 -1.5461 C 0 0 1 0 0 0 -3.7717 2.4485 -2.0251 C 0 0 0 0 0 0 -4.4445 3.7956 -2.0531 C 0 0 2 0 0 0 -5.2130 3.9459 -1.2994 H 0 0 0 0 0 0 -4.8102 4.4502 -3.3712 C 0 0 0 0 0 0 -6.1271 4.0787 -3.7172 O 0 0 0 0 0 0 -1.8278 4.1497 -2.3877 C 0 0 0 0 0 0 -0.6841 3.3561 -2.1394 O 0 0 0 0 0 0 -5.6128 -1.1324 3.8852 H 0 0 0 0 0 0 -3.3957 1.5641 1.2089 H 0 0 0 0 0 0 -2.2268 4.7994 0.1410 H 0 0 0 0 0 0 -1.9146 3.0997 0.2181 H 0 0 0 0 0 0 -3.4759 2.0110 -2.9764 H 0 0 0 0 0 0 -4.1233 1.7352 -1.2842 H 0 0 0 0 0 0 -4.7460 5.5341 -3.2655 H 0 0 0 0 0 0 -4.1335 4.1420 -4.1675 H 0 0 0 0 0 0 -6.3771 4.5241 -4.5132 H 0 0 0 0 0 0 -2.0561 4.0875 -3.4505 H 0 0 0 0 0 0 -1.6170 5.1963 -2.1620 H 0 0 0 0 0 0 0.0326 3.6723 -2.6697 H 0 0 0 0 0 0 1 2 3 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03653570 > 13_R_19_12_15_14 > 15_S_17_13_14_16 > -0.296357 > 7.99183e-05 > 1 > 13_R_19_12_15_14 > 15_S_17_13_14_16 > 13_R_19_12_15_14 > 15_S_17_13_14_16 > ZINC03653570-296 $$$$ ZINC03654642 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 0.1311 7.4116 0.0539 C 0 0 0 0 0 0 0.5196 6.0554 0.0207 C 0 0 0 0 0 0 -0.5465 5.1165 0.0580 C 0 0 0 0 0 0 -1.8778 5.4033 0.1215 N 0 0 0 0 0 0 -2.0691 6.7145 0.1519 C 0 0 0 0 0 0 -1.1884 7.7054 0.1185 N 0 0 0 0 0 0 -3.3622 7.1065 0.2249 N 0 0 0 0 0 0 0.0688 3.8693 0.0161 N 0 0 0 0 0 0 1.3903 4.1440 -0.0414 C 0 0 0 0 0 0 1.7510 5.4271 -0.0428 N 0 0 0 0 0 0 -0.6293 2.6487 0.0345 C 0 0 0 0 0 0 0.0249 1.4767 0.0062 C 0 0 0 0 0 0 1.3147 0.7596 -0.0527 C 0 0 0 0 0 0 -0.0674 0.0063 -0.0052 C 0 0 1 0 0 0 -0.3844 -0.4871 -0.9225 H 0 0 0 0 0 0 -0.5538 -0.6703 1.2583 C 0 0 0 0 0 0 -0.2373 -2.0438 1.1944 O 0 0 0 0 0 0 0.8455 8.2202 0.0301 H 0 0 0 0 0 0 -3.5612 8.0778 0.0488 H 0 0 0 0 0 0 -4.0728 6.4190 0.0373 H 0 0 0 0 0 0 2.1372 3.3639 -0.0853 H 0 0 0 0 0 0 -1.7055 2.7533 0.0748 H 0 0 0 0 0 0 1.8639 0.7001 -0.9900 H 0 0 0 0 0 0 1.9406 0.6799 0.8338 H 0 0 0 0 0 0 -0.0917 -0.2158 2.1363 H 0 0 0 0 0 0 -1.6343 -0.5450 1.3435 H 0 0 0 0 0 0 -0.5442 -2.4697 1.9814 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03654642 > 14_R_16_12_13_15 > -57.9126 > 0.000103906 > 1 > 14_R_16_12_13_15 > 14_R_16_12_13_15 > ZINC03654642-297 $$$$ ZINC03656789 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8552 -2.1836 -0.5276 C 0 0 0 0 0 0 2.4757 -2.7857 -0.3098 C 0 0 0 0 0 0 1.3694 -2.0810 0.0226 C 0 0 0 0 0 0 0.1591 -2.7324 0.2179 N 0 0 0 0 0 0 0.0211 -4.1271 0.0825 N 0 0 0 0 0 0 1.0359 -4.9360 -0.2523 C 0 0 0 0 0 0 0.8832 -6.1478 -0.3596 O 0 0 0 0 0 0 2.4056 -4.2958 -0.5001 C 0 0 0 0 0 0 1.3631 -0.6381 0.3020 C 0 0 0 0 0 0 0.5622 0.2182 -0.4827 C 0 0 0 0 0 0 0.5268 1.5995 -0.2077 C 0 0 0 0 0 0 1.2877 2.1205 0.8565 C 0 0 0 0 0 0 2.0930 1.2656 1.6387 C 0 0 0 0 0 0 2.1242 -0.1159 1.3695 C 0 0 0 0 0 0 2.8367 1.7972 2.6207 N 0 0 0 0 0 0 1.2424 3.4247 1.1632 N 0 0 0 0 0 0 4.5414 -2.5257 0.2471 H 0 0 0 0 0 0 4.2501 -2.4977 -1.4939 H 0 0 0 0 0 0 3.8494 -1.0943 -0.5209 H 0 0 0 0 0 0 -0.6233 -2.2097 0.5882 H 0 0 0 0 0 0 -0.8979 -4.5097 0.2520 H 0 0 0 0 0 0 3.1233 -4.7684 0.1701 H 0 0 0 0 0 0 2.7118 -4.5380 -1.5175 H 0 0 0 0 0 0 -0.0194 -0.1818 -1.3006 H 0 0 0 0 0 0 -0.0872 2.2477 -0.8151 H 0 0 0 0 0 0 2.7289 -0.7801 1.9691 H 0 0 0 0 0 0 3.6169 1.2436 2.9385 H 0 0 0 0 0 0 3.0933 2.7521 2.4104 H 0 0 0 0 0 0 1.4188 3.5796 2.1464 H 0 0 0 0 0 0 0.4492 3.9419 0.8181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC03656789 > -24.8598 > 4.12346e-05 > 1 > ZINC03656789-298 $$$$ ZINC03672205 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.4104 -1.9386 -1.2569 C 0 0 0 0 0 0 -0.3815 -0.5438 -1.0566 C 0 0 0 0 0 0 0.0715 -0.0239 0.1687 C 0 0 0 0 0 0 0.4705 -0.8933 1.1983 C 0 0 0 0 0 0 0.4535 -2.2858 0.9982 C 0 0 0 0 0 0 0.0131 -2.8205 -0.2329 C 0 0 0 0 0 0 0.0002 -4.2800 -0.4162 C 0 0 0 0 0 0 -0.3917 -4.8266 -1.5111 N 0 0 0 0 0 0 -0.3649 -6.1789 -1.5802 N 0 0 0 0 0 0 -0.7257 -6.8779 -2.6672 C 0 0 0 0 0 0 -1.1188 -6.3588 -3.7098 O 0 0 0 0 0 0 -0.6434 -8.4001 -2.5657 C 0 0 0 0 0 0 0.3523 -8.9889 -3.5785 C 0 0 0 0 0 0 0.3739 -10.5210 -3.5541 C 0 0 0 0 0 0 1.3677 -10.9810 -4.4428 O 0 0 0 0 0 0 0.8432 -0.3653 2.3980 O 0 0 0 0 0 0 0.1575 1.3214 0.3675 O 0 0 0 0 0 0 -0.7545 -2.3264 -2.2061 H 0 0 0 0 0 0 -0.6937 0.1228 -1.8473 H 0 0 0 0 0 0 0.7684 -2.9376 1.7999 H 0 0 0 0 0 0 0.3388 -4.8992 0.4162 H 0 0 0 0 0 0 -0.0413 -6.6604 -0.7566 H 0 0 0 0 0 0 -0.3736 -8.7004 -1.5531 H 0 0 0 0 0 0 -1.6414 -8.7961 -2.7556 H 0 0 0 0 0 0 0.1027 -8.6479 -4.5852 H 0 0 0 0 0 0 1.3518 -8.6051 -3.3680 H 0 0 0 0 0 0 0.5912 -10.8911 -2.5510 H 0 0 0 0 0 0 -0.5960 -10.9229 -3.8516 H 0 0 0 0 0 0 1.3345 -11.9254 -4.4868 H 0 0 0 0 0 0 0.3820 0.4470 2.5524 H 0 0 0 0 0 0 0.9581 1.5454 0.8192 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03672205 > -12.8858 > 0.000182306 > 1 > ZINC03672205-299 $$$$ ZINC03723301 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 3.6617 -2.0654 0.0605 C 0 0 0 0 0 0 3.6228 -0.6459 0.1129 O 0 0 0 0 0 0 2.4030 -0.0057 0.0194 C 0 0 0 0 0 0 1.1709 -0.7101 0.0012 C 0 0 0 0 0 0 -0.0663 -0.0321 -0.0618 C 0 0 0 0 0 0 -0.0725 1.3774 -0.1020 C 0 0 0 0 0 0 1.1412 2.0884 -0.0860 C 0 0 0 0 0 0 2.3822 1.4143 -0.0331 C 0 0 0 0 0 0 3.6231 2.2164 -0.0290 N 0 3 0 0 0 0 3.5951 3.2929 0.5613 O 0 0 0 0 0 0 4.5990 1.8071 -0.6487 O 0 5 0 0 0 0 -1.3211 -0.7884 -0.0716 C 0 0 0 0 0 0 -2.5431 -0.2463 0.0751 N 0 0 0 0 0 0 -2.7745 0.7197 0.2165 H 0 0 0 0 0 0 -3.3569 -1.2992 0.0036 C 0 0 0 0 0 0 -2.7308 -2.4529 -0.1772 N 0 0 0 0 0 0 -1.3902 -2.1188 -0.2261 N 0 0 0 0 0 0 -4.7200 -1.1482 0.1148 N 0 0 0 0 0 0 3.2178 -2.4451 -0.8609 H 0 0 0 0 0 0 4.7000 -2.3961 0.0846 H 0 0 0 0 0 0 3.1559 -2.5108 0.9181 H 0 0 0 0 0 0 1.1492 -1.7886 0.0443 H 0 0 0 0 0 0 -1.0001 1.9270 -0.1528 H 0 0 0 0 0 0 1.1271 3.1685 -0.1222 H 0 0 0 0 0 0 -5.3011 -1.9726 0.0555 H 0 0 0 0 0 0 -5.1863 -0.2670 0.2532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03723301 > -4.90113 > 0.000151431 > 1 > ZINC03723301-300 $$$$ ZINC03723303 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -1.0509 1.7646 -0.4283 C 0 0 0 0 0 0 -1.4123 3.1230 -0.3325 C 0 0 0 0 0 0 -0.5050 4.0777 0.1840 C 0 0 0 0 0 0 0.7732 3.6412 0.6047 C 0 0 0 0 0 0 1.1375 2.2835 0.5102 C 0 0 0 0 0 0 0.2261 1.3396 -0.0070 C 0 0 0 0 0 0 0.6172 -0.1291 -0.1069 C 0 0 0 0 0 0 0.2862 -0.9362 1.1114 C 0 0 0 0 0 0 -0.3040 -0.4151 2.1995 N 0 0 0 0 0 0 -0.5908 0.5386 2.3408 H 0 0 0 0 0 0 -0.4015 -1.4691 3.0096 C 0 0 0 0 0 0 0.0856 -2.5930 2.4953 N 0 0 0 0 0 0 0.5422 -2.2416 1.2362 N 0 0 0 0 0 0 -0.9653 -1.3491 4.2580 N 0 0 0 0 0 0 -0.8855 5.5022 0.2834 N 0 3 0 0 0 0 -0.0640 6.2898 0.7418 O 0 0 0 0 0 0 -2.0070 5.8291 -0.0914 O 0 5 0 0 0 0 -1.7593 1.0516 -0.8279 H 0 0 0 0 0 0 -2.3938 3.4349 -0.6615 H 0 0 0 0 0 0 1.4828 4.3541 1.0009 H 0 0 0 0 0 0 2.1205 1.9716 0.8358 H 0 0 0 0 0 0 0.1216 -0.5829 -0.9660 H 0 0 0 0 0 0 1.6886 -0.2113 -0.2940 H 0 0 0 0 0 0 -1.0210 -2.1709 4.8422 H 0 0 0 0 0 0 -1.3300 -0.4895 4.6331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03723303 > -14.4822 > 0.000197572 > 1 > ZINC03723303-301 $$$$ ZINC03723307 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 3.5458 3.5737 0.0030 C 0 0 0 0 0 0 3.5555 2.1577 0.1122 O 0 0 0 0 0 0 2.3614 1.4706 0.0262 C 0 0 0 0 0 0 1.1047 2.1264 -0.0309 C 0 0 0 0 0 0 -0.0936 1.3902 -0.0844 C 0 0 0 0 0 0 -0.0663 -0.0195 -0.0804 C 0 0 0 0 0 0 1.1808 -0.6752 -0.0232 C 0 0 0 0 0 0 2.3924 0.0500 0.0219 C 0 0 0 0 0 0 3.6627 -0.6996 0.0693 N 0 3 0 0 0 0 3.6899 -1.7226 0.7470 O 0 0 0 0 0 0 4.6122 -0.2963 -0.5945 O 0 5 0 0 0 0 -1.3061 -0.7960 -0.1257 C 0 0 0 0 0 0 -2.5302 -0.2981 0.1226 N 0 0 0 0 0 0 -2.7717 0.6410 0.3798 H 0 0 0 0 0 0 -3.3275 -1.3548 -0.0328 C 0 0 0 0 0 0 -2.6886 -2.4683 -0.3606 N 0 0 0 0 0 0 -1.3565 -2.1026 -0.4203 N 0 0 0 0 0 0 -4.6879 -1.2463 0.1439 N 0 0 0 0 0 0 3.1028 3.9000 -0.9390 H 0 0 0 0 0 0 3.0125 4.0346 0.8353 H 0 0 0 0 0 0 4.5718 3.9411 0.0275 H 0 0 0 0 0 0 1.0304 3.2030 -0.0294 H 0 0 0 0 0 0 -1.0317 1.9220 -0.1346 H 0 0 0 0 0 0 1.2173 -1.7560 -0.0195 H 0 0 0 0 0 0 -5.2547 -2.0736 0.0211 H 0 0 0 0 0 0 -5.1636 -0.3975 0.4011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03723307 > -8.78549 > 0.000104914 > 1 > ZINC03723307-302 $$$$ ZINC03800020 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.1931 2.3901 1.3334 C 0 0 0 0 0 0 3.7942 2.6888 0.0903 C 0 0 0 0 0 0 3.1452 2.3703 -1.1375 C 0 0 0 0 0 0 1.8706 1.7464 -1.0669 C 0 0 0 0 0 0 1.2870 1.4449 0.1733 C 0 0 0 0 0 0 1.9382 1.7638 1.3696 C 0 0 0 0 0 0 1.3175 1.4504 2.5372 O 0 0 0 0 0 0 0.0687 0.8387 0.1940 O 0 0 0 0 0 0 1.1517 1.4235 -2.1834 O 0 0 0 0 0 0 3.8350 2.6385 -2.4318 C 0 0 0 0 0 0 5.2097 2.2950 -2.5765 C 0 0 0 0 0 0 5.9081 2.5681 -3.7724 C 0 0 0 0 0 0 5.2433 3.1764 -4.8468 C 0 0 0 0 0 0 3.8890 3.5132 -4.7302 C 0 0 0 0 0 0 3.1903 3.2636 -3.5343 C 0 0 0 0 0 0 1.8865 3.6736 -3.4780 O 0 0 0 0 0 0 3.2437 4.0655 -5.7997 O 0 0 0 0 0 0 5.8744 3.4463 -6.0204 O 0 0 0 0 0 0 5.9563 1.6259 -1.4300 C 0 0 0 0 0 0 6.2223 2.4942 -0.3315 O 0 0 0 0 0 0 5.1630 3.3553 0.0787 C 0 0 0 0 0 0 3.6956 2.6299 2.2592 H 0 0 0 0 0 0 0.4975 1.0345 2.2939 H 0 0 0 0 0 0 -0.1469 0.7020 -0.7226 H 0 0 0 0 0 0 1.3522 2.0715 -2.8584 H 0 0 0 0 0 0 6.9530 2.3104 -3.8687 H 0 0 0 0 0 0 1.8037 4.5649 -3.7951 H 0 0 0 0 0 0 2.3280 3.8253 -5.7949 H 0 0 0 0 0 0 5.2414 3.8681 -6.5893 H 0 0 0 0 0 0 5.3867 0.7622 -1.0832 H 0 0 0 0 0 0 6.9074 1.2253 -1.7823 H 0 0 0 0 0 0 5.4036 3.7408 1.0700 H 0 0 0 0 0 0 5.1317 4.2281 -0.5752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03800020 > -23.7264 > 0.000143911 > 1 > ZINC03800020-303 $$$$ ZINC03836392 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -1.3200 -2.3219 -0.0879 C 0 0 0 0 0 0 -1.2050 -0.9109 -0.0489 C 0 0 0 0 0 0 -2.3649 -0.1302 -0.2375 C 0 0 0 0 0 0 -3.5907 -0.7695 -0.4704 C 0 0 0 0 0 0 -3.7121 -2.1564 -0.5151 C 0 0 0 0 0 0 -2.5625 -2.9641 -0.3079 C 0 0 0 0 0 0 -2.5923 -4.4387 -0.3381 N 0 3 0 0 0 0 -1.7729 -4.9996 -1.0669 O 0 0 0 0 0 0 -3.3338 -5.0422 0.4336 O 0 5 0 0 0 0 -4.7607 -0.1401 -0.6902 O 0 0 0 0 0 0 0.0742 -0.2089 0.1632 C 0 0 0 0 0 0 1.1261 -0.5163 0.9540 C 0 0 0 0 0 0 1.2789 -1.5789 1.9303 C 0 0 0 0 0 0 0.5148 -2.4645 2.2980 O 0 0 0 0 0 0 2.5049 -1.3863 2.4173 N 0 0 0 0 0 0 3.1301 -0.3373 1.8860 C 0 0 0 0 0 0 4.2570 0.0578 2.1616 O 0 0 0 0 0 0 2.3004 0.2052 1.0017 N 0 0 0 0 0 0 -0.4505 -2.9479 0.0339 H 0 0 0 0 0 0 -2.3277 0.9479 -0.2171 H 0 0 0 0 0 0 -5.2087 -1.0045 -0.7946 H 0 0 0 0 0 0 0.1898 0.6534 -0.4760 H 0 0 0 0 0 0 2.9078 -1.9723 3.1266 H 0 0 0 0 0 0 2.4879 1.0163 0.4361 H 0 0 0 0 0 0 -4.9749 -2.6181 -0.7961 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 M CHG 3 7 1 9 -1 25 -1 M END > ZINC03836392 > -11.3553 > 8.13087e-05 > 1 > ZINC03836392-304 $$$$ ZINC03845177 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.5119 -0.6607 -2.9389 C 0 0 0 0 0 0 3.3897 0.2353 -3.5781 C 0 0 0 0 0 0 3.5749 1.5376 -3.0658 C 0 0 0 0 0 0 2.8782 1.9308 -1.9028 C 0 0 0 0 0 0 1.9994 1.0362 -1.2547 C 0 0 0 0 0 0 1.8173 -0.2607 -1.7815 C 0 0 0 0 0 0 1.2760 1.4682 0.0116 C 0 0 2 0 0 0 1.1539 2.5527 0.0002 H 0 0 0 0 0 0 2.0264 1.0513 1.2854 C 0 0 0 0 0 0 1.2129 1.3528 2.4122 O 0 0 0 0 0 0 -0.0042 0.8996 0.1494 O 0 0 0 0 0 0 4.4986 2.5228 -3.7655 C 0 0 2 0 0 0 4.8752 3.2399 -3.0339 H 0 0 0 0 0 0 3.7958 3.2758 -4.9050 C 0 0 0 0 0 0 4.7619 4.0542 -5.6001 O 0 0 0 0 0 0 5.6125 1.9142 -4.3738 O 0 0 0 0 0 0 2.3714 -1.6553 -3.3365 H 0 0 0 0 0 0 3.9243 -0.0766 -4.4642 H 0 0 0 0 0 0 3.0187 2.9253 -1.5052 H 0 0 0 0 0 0 1.1412 -0.9500 -1.2956 H 0 0 0 0 0 0 2.2374 -0.0198 1.2720 H 0 0 0 0 0 0 2.9841 1.5695 1.3554 H 0 0 0 0 0 0 1.6723 1.0817 3.1945 H 0 0 0 0 0 0 -0.1849 1.0071 1.0790 H 0 0 0 0 0 0 3.3341 2.5726 -5.6009 H 0 0 0 0 0 0 3.0014 3.9130 -4.5133 H 0 0 0 0 0 0 4.3281 4.5059 -6.3102 H 0 0 0 0 0 0 5.9019 2.5756 -4.9960 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03845177 > 7_R_11_9_5_8 > 12_R_16_14_3_13 > 2.90024 > 0.000114308 > 1 > 7_R_11_9_5_8 > 12_R_16_14_3_13 > 7_R_11_9_5_8 > 12_R_16_14_3_13 > ZINC03845177-305 $$$$ ZINC03845553 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.2421 -1.1653 4.2560 C 0 0 0 0 0 0 -0.2696 -1.1521 3.0853 C 0 0 0 0 0 0 0.4064 -2.1498 2.8447 O 0 0 0 0 0 0 -0.2027 -0.0131 2.3833 N 0 0 0 0 0 0 0.5245 0.2386 1.1863 C 0 0 0 0 0 0 -0.2064 0.8193 0.1189 C 0 0 0 0 0 0 0.4672 1.1858 -1.0787 C 0 0 0 0 0 0 1.8583 0.9661 -1.1735 C 0 0 0 0 0 0 2.6026 0.3993 -0.1158 C 0 0 0 0 0 0 1.9316 0.0438 1.0878 C 0 0 0 0 0 0 2.5995 -0.4437 2.1489 N 0 0 0 0 0 0 4.0666 0.2185 -0.3586 C 0 0 0 0 0 0 4.8510 -0.3825 0.3765 O 0 0 0 0 0 0 -0.1956 1.7887 -2.2744 C 0 0 0 0 0 0 -1.4085 1.9570 -2.4100 O 0 0 0 0 0 0 -1.5346 1.0057 0.2819 N 0 0 0 0 0 0 -0.9781 -0.3943 4.9798 H 0 0 0 0 0 0 -2.2614 -0.9927 3.9112 H 0 0 0 0 0 0 -1.2129 -2.1306 4.7625 H 0 0 0 0 0 0 -0.8760 0.7040 2.5990 H 0 0 0 0 0 0 2.3704 1.2376 -2.0865 H 0 0 0 0 0 0 3.5439 -0.7673 1.9693 H 0 0 0 0 0 0 2.0519 -1.1231 2.6753 H 0 0 0 0 0 0 4.4172 0.6694 -1.2874 H 0 0 0 0 0 0 0.4967 2.0797 -3.0648 H 0 0 0 0 0 0 -2.0232 0.2586 0.7539 H 0 0 0 0 0 0 -2.0279 1.3245 -0.5484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC03845553 > 15.9175 > 9.65599e-05 > 1 > ZINC03845553-306 $$$$ ZINC03847526 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 4.6212 -0.0447 0.7029 C 0 0 0 0 0 0 3.4810 -0.7582 0.2478 O 0 0 0 0 0 0 2.3240 -0.0452 0.0069 C 0 0 0 0 0 0 2.1972 1.3589 0.1514 C 0 0 0 0 0 0 0.9713 2.0087 -0.1141 C 0 0 0 0 0 0 -0.1357 1.2395 -0.5360 C 0 0 0 0 0 0 -0.0204 -0.1548 -0.6838 C 0 0 0 0 0 0 1.2044 -0.7874 -0.4128 C 0 0 0 0 0 0 1.3322 -2.1344 -0.5538 O 0 0 0 0 0 0 0.9015 3.4724 0.0499 C 0 0 0 0 0 0 -0.0765 4.2354 0.5872 C 0 0 0 0 0 0 -1.2942 3.8317 1.2645 C 0 0 0 0 0 0 -1.7449 2.7195 1.5201 O 0 0 0 0 0 0 -1.8658 4.9868 1.6035 N 0 0 0 0 0 0 -1.1595 6.0563 1.2396 C 0 0 0 0 0 0 -1.4567 7.2280 1.4329 O 0 0 0 0 0 0 -0.0655 5.6131 0.6282 N 0 0 0 0 0 0 4.9505 0.6911 -0.0320 H 0 0 0 0 0 0 4.4264 0.4546 1.6531 H 0 0 0 0 0 0 5.4435 -0.7426 0.8606 H 0 0 0 0 0 0 3.0341 1.9591 0.4723 H 0 0 0 0 0 0 -1.0833 1.7079 -0.7575 H 0 0 0 0 0 0 -0.8706 -0.7388 -1.0041 H 0 0 0 0 0 0 2.2173 -2.3761 -0.3170 H 0 0 0 0 0 0 1.7361 3.9966 -0.3913 H 0 0 0 0 0 0 -2.7396 5.0452 2.0969 H 0 0 0 0 0 0 0.6623 6.1905 0.2398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 M END > ZINC03847526 > -13.964 > 7.26039e-05 > 1 > ZINC03847526-307 $$$$ ZINC03848242 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.3565 6.1101 -3.8704 C 0 0 0 0 0 0 -1.9915 5.9973 -4.2441 O 0 0 0 0 0 0 -1.2845 4.9034 -3.7945 C 0 0 0 0 0 0 0.0658 4.8113 -4.1867 C 0 0 0 0 0 0 0.8656 3.7284 -3.7743 C 0 0 0 0 0 0 0.3195 2.7170 -2.9600 C 0 0 0 0 0 0 -1.0285 2.8005 -2.5588 C 0 0 0 0 0 0 -1.8273 3.8844 -2.9722 C 0 0 0 0 0 0 1.1789 1.5509 -2.5059 C 0 0 0 0 0 0 1.9066 1.8185 -1.1964 C 0 0 0 0 0 0 3.1428 2.3715 -1.1319 C 0 0 0 0 0 0 3.8228 2.6256 0.0585 N 0 0 0 0 0 0 3.2376 2.3146 1.1684 C 0 0 0 0 0 0 1.9689 1.7335 1.1848 N 0 0 0 0 0 0 1.2557 1.4539 0.0712 C 0 0 0 0 0 0 0.1483 0.9261 0.1718 O 0 0 0 0 0 0 3.7861 2.5128 2.4143 N 0 0 0 0 0 0 3.8735 2.7507 -2.1867 O 0 0 0 0 0 0 -3.9420 5.2675 -4.2407 H 0 0 0 0 0 0 -3.4685 6.1812 -2.7876 H 0 0 0 0 0 0 -3.7745 7.0180 -4.3050 H 0 0 0 0 0 0 0.4917 5.5831 -4.8104 H 0 0 0 0 0 0 1.9008 3.6793 -4.0801 H 0 0 0 0 0 0 -1.4521 2.0334 -1.9255 H 0 0 0 0 0 0 -2.8538 3.9100 -2.6416 H 0 0 0 0 0 0 1.9108 1.3272 -3.2825 H 0 0 0 0 0 0 0.5654 0.6534 -2.4155 H 0 0 0 0 0 0 1.5238 1.4904 2.0523 H 0 0 0 0 0 0 4.6990 2.9308 2.5234 H 0 0 0 0 0 0 3.3517 2.2906 3.2960 H 0 0 0 0 0 0 4.6697 3.1250 -1.8419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03848242 > -18.883 > 8.97402e-05 > 1 > ZINC03848242-308 $$$$ ZINC03848378 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.6061 1.8552 1.3840 C 0 0 0 0 0 0 -0.2999 0.9632 1.6340 N 0 0 0 0 0 0 -0.0158 -0.3626 1.3149 C 0 0 0 0 0 0 1.1476 -0.7786 0.7548 C 0 0 0 0 0 0 2.1739 0.2422 0.4841 C 0 0 0 0 0 0 1.8319 1.5023 0.8182 N 0 0 0 0 0 0 3.2794 0.0249 -0.0094 O 0 0 0 0 0 0 1.4380 -2.2409 0.4203 C 0 0 0 0 0 0 1.7264 -2.4922 -1.0620 C 0 0 0 0 0 0 0.9645 -2.0112 -2.0789 C 0 0 0 0 0 0 1.2395 -2.2182 -3.4283 N 0 0 0 0 0 0 2.2955 -2.9033 -3.7350 C 0 0 0 0 0 0 3.1228 -3.4365 -2.7469 N 0 0 0 0 0 0 2.9064 -3.2962 -1.4242 C 0 0 0 0 0 0 3.6693 -3.8409 -0.6283 O 0 0 0 0 0 0 -0.1469 -1.2809 -1.9387 O 0 0 0 0 0 0 -1.0432 -1.1554 1.6377 O 0 0 0 0 0 0 0.4857 2.9197 1.5912 H 0 0 0 0 0 0 2.5220 2.2119 0.6375 H 0 0 0 0 0 0 2.2840 -2.5496 1.0351 H 0 0 0 0 0 0 0.6034 -2.8774 0.7116 H 0 0 0 0 0 0 2.6086 -3.1143 -4.7587 H 0 0 0 0 0 0 3.9326 -3.9736 -3.0077 H 0 0 0 0 0 0 -0.4728 -1.1151 -2.8094 H 0 0 0 0 0 0 -1.7220 -0.5937 1.9774 H 0 0 0 0 0 0 1 18 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC03848378 > -39.6028 > 0.000169019 > 1 > ZINC03848378-309 $$$$ ZINC03849001 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.5652 -2.3958 -1.0138 C 0 0 0 0 0 0 2.1647 -1.8947 -0.6787 C 0 0 0 0 0 0 1.2636 -2.7177 -0.5245 O 0 0 0 0 0 0 1.9629 -0.4223 -0.5549 C 0 0 0 0 0 0 0.6849 0.0734 -0.2123 C 0 0 0 0 0 0 0.4601 1.4578 -0.0836 C 0 0 0 0 0 0 1.5112 2.3750 -0.2921 C 0 0 0 0 0 0 2.7877 1.8842 -0.6453 C 0 0 0 0 0 0 3.0136 0.4999 -0.7722 C 0 0 0 0 0 0 1.2570 3.6950 -0.1792 N 0 0 0 0 0 0 1.9470 4.7922 0.3066 C 0 0 0 0 0 0 3.2642 4.6286 0.7579 N 0 0 0 0 0 0 3.8327 5.6992 1.1995 C 0 0 0 0 0 0 3.1933 6.9333 1.2297 N 0 0 0 0 0 0 1.9206 7.0596 0.7864 C 0 0 0 0 0 0 1.2802 5.9090 0.3024 N 0 0 0 0 0 0 1.3789 8.1615 0.8237 O 0 0 0 0 0 0 5.1211 5.6995 1.6731 O 0 0 0 0 0 0 3.8817 -2.0162 -1.9847 H 0 0 0 0 0 0 4.2757 -2.0717 -0.2540 H 0 0 0 0 0 0 3.5743 -3.4849 -1.0506 H 0 0 0 0 0 0 -0.1331 -0.6134 -0.0421 H 0 0 0 0 0 0 -0.5283 1.8008 0.1864 H 0 0 0 0 0 0 3.6079 2.5672 -0.8175 H 0 0 0 0 0 0 4.0066 0.1689 -1.0369 H 0 0 0 0 0 0 0.2924 3.8984 -0.3781 H 0 0 0 0 0 0 3.6432 7.7663 1.5745 H 0 0 0 0 0 0 5.3065 6.5793 1.9474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 18 28 1 0 0 0 M END > ZINC03849001 > -59.3217 > 7.66874e-05 > 1 > ZINC03849001-310 $$$$ ZINC03855308 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 5.4786 3.7628 -0.8694 C 0 0 0 0 0 0 5.1251 3.1462 -2.0831 C 0 0 0 0 0 0 3.9709 2.3423 -2.1486 C 0 0 0 0 0 0 3.1577 2.1426 -1.0144 C 0 0 0 0 0 0 3.5179 2.7701 0.2202 C 0 0 0 0 0 0 4.6758 3.5719 0.2719 C 0 0 0 0 0 0 2.7658 2.6054 1.3357 N 0 0 0 0 0 0 1.6643 1.8269 1.2280 C 0 0 0 0 0 0 1.3078 1.1997 0.0063 C 0 0 0 0 0 0 2.0548 1.3626 -1.1039 N 0 0 0 0 0 0 0.2042 0.4065 -0.0895 O 0 0 0 0 0 0 0.8202 1.6945 2.4844 C 0 0 0 0 0 0 0.8462 0.2564 2.9941 C 0 0 0 0 0 0 0.0827 -0.5744 2.4983 O 0 0 0 0 0 0 1.7274 -0.0486 3.9556 N 0 0 0 0 0 0 1.7977 -1.3450 4.4612 N 0 0 0 0 0 0 6.3636 4.3823 -0.8134 H 0 0 0 0 0 0 5.7364 3.2886 -2.9642 H 0 0 0 0 0 0 3.6930 1.8661 -3.0768 H 0 0 0 0 0 0 4.9434 4.0452 1.2040 H 0 0 0 0 0 0 -0.0067 -0.0441 0.7253 H 0 0 0 0 0 0 1.1668 2.3797 3.2586 H 0 0 0 0 0 0 -0.2076 1.9761 2.2531 H 0 0 0 0 0 0 2.3603 0.6497 4.3226 H 0 0 0 0 0 0 0.9055 -1.8035 4.2701 H 0 0 0 0 0 0 2.5133 -1.8636 3.9543 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03855308 > 16.3024 > 9.58511e-05 > 1 > ZINC03855308-311 $$$$ ZINC03857074 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.8135 1.5814 -2.2304 C 0 0 0 0 0 0 0.9779 0.3296 -2.4377 C 0 0 0 0 0 0 0.0899 -0.1494 -1.5345 C 0 0 0 0 0 0 -0.2844 0.4119 -0.1647 C 0 0 1 0 0 0 -1.5116 -0.2711 0.4019 C 0 0 0 0 0 0 -2.8165 -0.2890 -0.1223 C 0 0 0 0 0 0 -3.8079 -1.0077 0.5846 C 0 0 0 0 0 0 -3.4890 -1.6848 1.7883 C 0 0 0 0 0 0 -2.1754 -1.6514 2.3090 C 0 0 0 0 0 0 -1.2095 -0.9311 1.5861 C 0 0 0 0 0 0 0.1352 -0.7259 1.8894 N 0 0 0 0 0 0 0.7049 0.0613 0.9717 C 0 0 0 0 0 0 1.8386 0.5309 1.0492 O 0 0 0 0 0 0 -0.4381 1.8146 -0.2081 O 0 0 0 0 0 0 1.2316 -0.2856 -3.6564 N 0 0 0 0 0 0 0.5837 -1.4938 -3.9645 O 0 0 0 0 0 0 2.3768 1.5224 -1.2994 H 0 0 0 0 0 0 2.5359 1.7292 -3.0339 H 0 0 0 0 0 0 1.1771 2.4661 -2.1997 H 0 0 0 0 0 0 -0.4424 -1.0581 -1.7733 H 0 0 0 0 0 0 -3.0469 0.2397 -1.0359 H 0 0 0 0 0 0 -4.8192 -1.0365 0.2049 H 0 0 0 0 0 0 -4.2600 -2.2264 2.3169 H 0 0 0 0 0 0 -1.9305 -2.1584 3.2309 H 0 0 0 0 0 0 0.5807 -1.0407 2.7349 H 0 0 0 0 0 0 0.4437 2.1577 -0.1592 H 0 0 0 0 0 0 1.9703 -0.0245 -4.3006 H 0 0 0 0 0 0 -0.2076 -1.2588 -4.4302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03857074 > 4_R_14_12_5_3 > 23.7629 > 8.13652e-05 > 1 > 4_R_14_12_5_3 > 4_R_14_12_5_3 > ZINC03857074-312 $$$$ ZINC03857075 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.7855 0.8264 2.8940 C 0 0 0 0 0 0 1.5701 2.0925 2.5949 C 0 0 0 0 0 0 1.9914 2.4515 1.3585 C 0 0 0 0 0 0 1.7899 1.7224 0.0310 C 0 0 2 0 0 0 0.3434 1.4196 -0.2954 C 0 0 0 0 0 0 -0.7331 2.3165 -0.4107 C 0 0 0 0 0 0 -2.0073 1.7876 -0.7206 C 0 0 0 0 0 0 -2.1847 0.3942 -0.9114 C 0 0 0 0 0 0 -1.0918 -0.4953 -0.7991 C 0 0 0 0 0 0 0.1632 0.0551 -0.4894 C 0 0 0 0 0 0 1.3880 -0.5955 -0.3293 N 0 0 0 0 0 0 2.3555 0.2881 -0.0616 C 0 0 0 0 0 0 3.5550 0.0310 0.0161 O 0 0 0 0 0 0 2.4016 2.4754 -0.9942 O 0 0 0 0 0 0 1.8190 2.8463 3.7344 N 0 0 0 0 0 0 2.6308 3.9886 3.6364 O 0 0 0 0 0 0 1.3565 -0.0579 2.6117 H 0 0 0 0 0 0 0.5479 0.7321 3.9542 H 0 0 0 0 0 0 -0.1593 0.8196 2.3502 H 0 0 0 0 0 0 2.5504 3.3693 1.2591 H 0 0 0 0 0 0 -0.5807 3.3765 -0.2696 H 0 0 0 0 0 0 -2.8524 2.4540 -0.8171 H 0 0 0 0 0 0 -3.1651 0.0087 -1.1507 H 0 0 0 0 0 0 -1.2225 -1.5570 -0.9493 H 0 0 0 0 0 0 1.5318 -1.5800 -0.4790 H 0 0 0 0 0 0 3.3123 2.2098 -0.9849 H 0 0 0 0 0 0 1.6302 2.5451 4.6842 H 0 0 0 0 0 0 2.0475 4.7177 3.4744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03857075 > 4_S_14_12_5_3 > 25.1842 > 0.000119105 > 1 > 4_S_14_12_5_3 > 4_S_14_12_5_3 > ZINC03857075-313 $$$$ ZINC03857646 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.4933 -4.4401 -0.2878 C 0 0 0 0 0 0 -3.2572 -5.1009 -0.5158 O 0 0 0 0 0 0 -2.1018 -4.3483 -0.4542 C 0 0 0 0 0 0 -2.0610 -2.9531 -0.2088 C 0 0 0 0 0 0 -0.8283 -2.2694 -0.1505 C 0 0 0 0 0 0 0.3717 -2.9772 -0.3753 C 0 0 0 0 0 0 0.3417 -4.3621 -0.6213 C 0 0 0 0 0 0 -0.8906 -5.0374 -0.6567 C 0 0 0 0 0 0 -0.9370 -6.3763 -0.8939 O 0 0 0 0 0 0 -0.8154 -0.8145 0.0624 C 0 0 0 0 0 0 -0.2688 -0.0842 1.0718 C 0 0 0 0 0 0 0.3861 -0.6075 2.3109 C 0 0 0 0 0 0 0.9048 0.1183 3.2015 N 0 0 0 0 0 0 0.8351 1.5344 2.9643 C 0 0 0 0 0 0 0.3031 2.1422 1.9800 N 0 0 0 0 0 0 -0.3027 1.3927 0.9618 C 0 0 0 0 0 0 -0.8352 1.9725 0.0139 O 0 0 0 0 0 0 1.4047 2.3348 3.9107 O 0 0 0 0 0 0 0.3723 -1.9660 2.4720 O 0 0 0 0 0 0 -5.3062 -5.1632 -0.3539 H 0 0 0 0 0 0 -4.5296 -3.9938 0.7070 H 0 0 0 0 0 0 -4.6770 -3.6689 -1.0372 H 0 0 0 0 0 0 -2.9655 -2.3862 -0.0540 H 0 0 0 0 0 0 1.3198 -2.4602 -0.3501 H 0 0 0 0 0 0 1.2606 -4.9059 -0.7831 H 0 0 0 0 0 0 -1.8451 -6.6468 -0.8769 H 0 0 0 0 0 0 -1.2535 -0.2825 -0.7699 H 0 0 0 0 0 0 1.2546 3.2037 3.5770 H 0 0 0 0 0 0 0.8041 -2.0962 3.3016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03857646 > -32.8786 > 0.000107886 > 1 > ZINC03857646-314 $$$$ ZINC03857647 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.1511 0.8797 -0.4696 C 0 0 0 0 0 0 0.0311 2.1102 0.2154 O 0 0 0 0 0 0 1.3235 2.5268 0.4625 C 0 0 0 0 0 0 2.4867 1.8023 0.1012 C 0 0 0 0 0 0 3.7706 2.3138 0.3856 C 0 0 0 0 0 0 3.8935 3.5447 1.0654 C 0 0 0 0 0 0 2.7449 4.2711 1.4290 C 0 0 0 0 0 0 1.4711 3.7606 1.1247 C 0 0 0 0 0 0 0.3507 4.4503 1.4707 O 0 0 0 0 0 0 4.9579 1.5210 0.0284 C 0 0 0 0 0 0 6.0098 1.8483 -0.7696 C 0 0 0 0 0 0 7.1786 0.9365 -0.9289 C 0 0 0 0 0 0 8.1859 1.1821 -1.6442 N 0 0 0 0 0 0 8.1595 2.4470 -2.3279 C 0 0 0 0 0 0 7.2431 3.3310 -2.3131 N 0 0 0 0 0 0 6.0819 3.1036 -1.5593 C 0 0 0 0 0 0 5.1739 3.9324 -1.5975 O 0 0 0 0 0 0 9.2502 2.7445 -3.0911 O 0 0 0 0 0 0 7.1072 -0.2366 -0.2214 O 0 0 0 0 0 0 -1.2172 0.6939 -0.5995 H 0 0 0 0 0 0 0.3021 0.9046 -1.4617 H 0 0 0 0 0 0 0.2623 0.0436 0.0961 H 0 0 0 0 0 0 2.4179 0.8510 -0.4028 H 0 0 0 0 0 0 4.8700 3.9389 1.3060 H 0 0 0 0 0 0 2.8390 5.2171 1.9415 H 0 0 0 0 0 0 -0.4028 3.9535 1.1818 H 0 0 0 0 0 0 4.9900 0.5794 0.5563 H 0 0 0 0 0 0 9.0396 3.5926 -3.4453 H 0 0 0 0 0 0 7.9206 -0.6688 -0.4333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03857647 > -34.5449 > 6.99204e-05 > 1 > ZINC03857647-315 $$$$ ZINC03858638 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -5.2650 -2.1882 -0.5429 C 0 0 0 0 0 0 -4.1267 -3.1342 -0.2156 C 0 0 0 0 0 0 -4.3146 -4.5280 -0.3288 C 0 0 0 0 0 0 -3.2629 -5.4123 -0.0209 C 0 0 0 0 0 0 -2.0191 -4.9074 0.4032 C 0 0 0 0 0 0 -1.8269 -3.5172 0.5161 C 0 0 0 0 0 0 -2.8755 -2.6285 0.2027 C 0 0 0 0 0 0 -2.6743 -1.2786 0.3164 O 0 0 0 0 0 0 -2.1302 -0.6550 -0.7711 C 0 0 0 0 0 0 -1.8508 0.6550 -0.7505 C 0 0 0 0 0 0 -2.0992 1.4652 0.3409 N 0 0 0 0 0 0 -1.3719 2.6661 0.4211 N 0 0 0 0 0 0 -1.9962 3.8373 0.1807 C 0 0 0 0 0 0 -3.7032 4.7115 -0.4570 H 0 0 0 0 0 0 -1.3373 5.0139 0.2634 N 0 0 0 0 0 0 -2.1053 6.1417 -0.0409 O 0 0 0 0 0 0 -5.0484 -1.6425 -1.4612 H 0 0 0 0 0 0 -6.2035 -2.7265 -0.6786 H 0 0 0 0 0 0 -5.4035 -1.4680 0.2636 H 0 0 0 0 0 0 -5.2658 -4.9283 -0.6500 H 0 0 0 0 0 0 -3.4119 -6.4795 -0.1074 H 0 0 0 0 0 0 -1.2142 -5.5875 0.6426 H 0 0 0 0 0 0 -0.8723 -3.1329 0.8430 H 0 0 0 0 0 0 -1.9576 -1.3124 -1.6158 H 0 0 0 0 0 0 -1.4272 1.1488 -1.6159 H 0 0 0 0 0 0 -2.2628 1.0152 1.2382 H 0 0 0 0 0 0 -0.3876 2.6337 0.6636 H 0 0 0 0 0 0 -0.3456 5.2262 0.3274 H 0 0 0 0 0 0 -2.3247 6.5257 0.8007 H 0 0 0 0 0 0 -3.2928 3.8373 -0.1528 N 0 3 0 0 0 0 -3.7709 2.9558 -0.2858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 15 1 0 0 0 13 30 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03858638 > 21.1293 > 0.000178036 > 1 > ZINC03858638-316 $$$$ ZINC03859395 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.5014 4.3934 0.2281 C 0 0 0 0 0 0 3.4905 3.2336 1.0251 C 0 0 0 0 0 0 2.3927 2.3527 0.9721 C 0 0 0 0 0 0 1.2943 2.6192 0.1270 C 0 0 0 0 0 0 1.3181 3.7839 -0.6731 C 0 0 0 0 0 0 2.4142 4.6670 -0.6226 C 0 0 0 0 0 0 0.1701 1.6657 0.1205 C 0 0 0 0 0 0 -1.1638 1.9115 0.0977 C 0 0 0 0 0 0 -1.7765 3.3169 0.1422 C 0 0 0 0 0 0 -2.4037 3.7406 -1.1975 C 0 0 0 0 0 0 -3.0007 5.0060 -1.0281 O 0 0 0 0 0 0 -2.0430 0.7360 0.0509 C 0 0 0 0 0 0 -1.6833 -0.4117 -0.2168 O 0 0 0 0 0 0 -3.3290 1.0067 0.3222 N 0 0 0 0 0 0 -4.2937 0.0004 0.2906 N 0 0 0 0 0 0 4.3427 5.0703 0.2675 H 0 0 0 0 0 0 4.3237 3.0190 1.6785 H 0 0 0 0 0 0 2.3950 1.4674 1.5917 H 0 0 0 0 0 0 0.5036 4.0053 -1.3436 H 0 0 0 0 0 0 2.4212 5.5538 -1.2395 H 0 0 0 0 0 0 0.4984 0.6340 0.1101 H 0 0 0 0 0 0 -2.5181 3.3686 0.9400 H 0 0 0 0 0 0 -1.0283 4.0476 0.4448 H 0 0 0 0 0 0 -1.6516 3.7919 -1.9854 H 0 0 0 0 0 0 -3.1655 3.0344 -1.5301 H 0 0 0 0 0 0 -3.3404 5.3048 -1.8600 H 0 0 0 0 0 0 -3.6157 1.9513 0.5391 H 0 0 0 0 0 0 -3.9177 -0.7644 -0.2722 H 0 0 0 0 0 0 -4.4239 -0.3639 1.2327 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC03859395 > 12.3245 > 4.89219e-05 > 1 > ZINC03859395-317 $$$$ ZINC03861994 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.3684 3.8757 -0.5219 C 0 0 0 0 0 0 0.8470 3.1804 -0.2840 O 0 0 0 0 0 0 0.8431 1.8068 -0.4205 C 0 0 0 0 0 0 -0.2853 1.0415 -0.8008 C 0 0 0 0 0 0 -0.1823 -0.3574 -0.9152 C 0 0 0 0 0 0 1.0395 -1.0031 -0.6487 C 0 0 0 0 0 0 2.1753 -0.2599 -0.2594 C 0 0 0 0 0 0 2.0596 1.1454 -0.1574 C 0 0 0 0 0 0 3.1260 1.9145 0.2041 O 0 0 0 0 0 0 3.4746 -0.8946 0.0390 C 0 0 0 0 0 0 3.7536 -2.0401 0.6990 C 0 0 0 0 0 0 2.8626 -2.9424 1.4034 C 0 0 0 0 0 0 1.6472 -2.9108 1.5745 O 0 0 0 0 0 0 3.6774 -3.8816 1.8830 N 0 0 0 0 0 0 4.9595 -3.6763 1.5838 C 0 0 0 0 0 0 5.9057 -4.3831 1.9070 O 0 0 0 0 0 0 5.0196 -2.5577 0.8692 N 0 0 0 0 0 0 -0.2096 4.9429 -0.3669 H 0 0 0 0 0 0 -0.7113 3.7397 -1.5485 H 0 0 0 0 0 0 -1.1521 3.5562 0.1665 H 0 0 0 0 0 0 -1.2383 1.5014 -1.0113 H 0 0 0 0 0 0 -1.0438 -0.9404 -1.2071 H 0 0 0 0 0 0 1.0947 -2.0763 -0.7541 H 0 0 0 0 0 0 2.8328 2.8157 0.2326 H 0 0 0 0 0 0 4.3128 -0.3633 -0.3870 H 0 0 0 0 0 0 3.3581 -4.6616 2.4304 H 0 0 0 0 0 0 5.8585 -2.1352 0.5058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 M END > ZINC03861994 > -15.0523 > 6.95141e-05 > 1 > ZINC03861994-318 $$$$ ZINC03861995 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.0104 4.1897 0.0346 C 0 0 0 0 0 0 1.1912 3.4050 -0.0490 O 0 0 0 0 0 0 1.0653 2.0335 0.0429 C 0 0 0 0 0 0 -0.1631 1.3506 0.2102 C 0 0 0 0 0 0 -0.1841 -0.0542 0.2921 C 0 0 0 0 0 0 1.0139 -0.7879 0.2052 C 0 0 0 0 0 0 2.2519 -0.1264 0.0404 C 0 0 0 0 0 0 2.2569 1.2854 -0.0409 C 0 0 0 0 0 0 3.4195 1.9766 -0.2100 O 0 0 0 0 0 0 3.5260 -0.8626 -0.0838 C 0 0 0 0 0 0 3.7240 -2.0957 -0.5913 C 0 0 0 0 0 0 4.9932 -2.7809 -0.6373 C 0 0 0 0 0 0 6.0966 -2.4312 -0.2273 O 0 0 0 0 0 0 4.7080 -3.9355 -1.2393 N 0 0 0 0 0 0 3.4237 -4.0502 -1.5824 C 0 0 0 0 0 0 2.9036 -4.9999 -2.1541 O 0 0 0 0 0 0 2.8114 -2.9365 -1.1913 N 0 0 0 0 0 0 -0.6827 3.9549 -0.7745 H 0 0 0 0 0 0 -0.4925 4.0530 0.9930 H 0 0 0 0 0 0 0.2717 5.2444 -0.0521 H 0 0 0 0 0 0 -1.1008 1.8800 0.2810 H 0 0 0 0 0 0 -1.1233 -0.5710 0.4276 H 0 0 0 0 0 0 0.9702 -1.8623 0.2966 H 0 0 0 0 0 0 3.2103 2.9005 -0.2426 H 0 0 0 0 0 0 4.3873 -0.3528 0.3288 H 0 0 0 0 0 0 5.3943 -4.6461 -1.4245 H 0 0 0 0 0 0 1.8454 -2.7025 -1.3496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 M END > ZINC03861995 > -18.8049 > 5.9343e-05 > 1 > ZINC03861995-319 $$$$ ZINC03862645 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.1357 -0.9351 0.1839 C 0 0 0 0 0 0 0.1328 -0.1081 0.1260 C 0 0 0 0 0 0 0.0218 1.3078 0.1710 C 0 0 0 0 0 0 1.1396 2.0954 0.1292 C 0 0 0 0 0 0 2.3421 1.4206 0.0130 C 0 0 0 0 0 0 3.6610 1.7230 -0.1073 N 0 0 0 0 0 0 4.4932 0.6478 -0.1952 N 0 0 0 0 0 0 3.6426 -0.3866 -0.1330 C 0 0 0 0 0 0 2.4153 0.0941 -0.0202 N 0 3 0 0 0 0 1.3060 -0.7552 0.0385 N 0 0 0 0 0 0 4.1369 3.1180 -0.1920 C 0 0 0 0 0 0 4.1631 3.8082 1.1738 C 0 0 0 0 0 0 3.1240 3.8603 1.8341 O 0 0 0 0 0 0 5.3193 4.3355 1.5973 N 0 0 0 0 0 0 5.3792 5.0076 2.8166 N 0 0 0 0 0 0 1.0218 3.4548 0.2038 O 0 0 0 0 0 0 -1.7961 -0.6836 -0.6468 H 0 0 0 0 0 0 -0.9177 -2.0027 0.1272 H 0 0 0 0 0 0 -1.6708 -0.7514 1.1162 H 0 0 0 0 0 0 -0.9561 1.7786 0.2498 H 0 0 0 0 0 0 3.9088 -1.4348 -0.1782 H 0 0 0 0 0 0 5.1338 3.1105 -0.6355 H 0 0 0 0 0 0 3.4919 3.6709 -0.8763 H 0 0 0 0 0 0 6.1605 4.3061 1.0351 H 0 0 0 0 0 0 4.4286 5.2386 3.1091 H 0 0 0 0 0 0 5.7840 4.4016 3.5290 H 0 0 0 0 0 0 1.6177 3.8589 0.8398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 M CHG 1 9 1 M END > ZINC03862645 > 66.9509 > 0.00013106 > 1 > ZINC03862645-320 $$$$ ZINC03862926 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.4497 3.7215 0.8815 C 0 0 0 0 0 0 2.1815 4.2869 0.5834 O 0 0 0 0 0 0 1.0789 3.4620 0.6133 C 0 0 0 0 0 0 1.1211 2.0830 0.9399 C 0 0 0 0 0 0 -0.0612 1.3161 0.9467 C 0 0 0 0 0 0 -1.2974 1.9105 0.6300 C 0 0 0 0 0 0 -1.3406 3.2741 0.3046 C 0 0 0 0 0 0 -0.1635 4.0477 0.2976 C 0 0 0 0 0 0 -2.6476 3.8319 0.0128 C 0 0 0 0 0 0 -3.7798 3.1044 0.1296 C 0 0 0 0 0 0 -3.7233 1.6543 0.5958 C 0 0 0 0 0 0 -4.6593 0.8459 0.9236 N 0 0 0 0 0 0 -5.9298 1.4832 1.0380 O 0 0 0 0 0 0 -2.4368 1.1376 0.6278 O 0 0 0 0 0 0 -5.0252 3.8023 -0.1908 C 0 0 0 0 0 0 -5.8347 3.4815 -1.0545 O 0 0 0 0 0 0 -5.2121 4.9242 0.5055 N 0 0 0 0 0 0 3.7107 2.9324 0.1749 H 0 0 0 0 0 0 4.2144 4.4947 0.8082 H 0 0 0 0 0 0 3.4802 3.3235 1.8966 H 0 0 0 0 0 0 2.0472 1.5881 1.1884 H 0 0 0 0 0 0 -0.0212 0.2652 1.1932 H 0 0 0 0 0 0 -0.2041 5.0984 0.0509 H 0 0 0 0 0 0 -2.6765 4.8568 -0.3299 H 0 0 0 0 0 0 -6.5298 0.7614 0.9143 H 0 0 0 0 0 0 -4.5737 5.1816 1.2391 H 0 0 0 0 0 0 -6.0565 5.4430 0.3262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03862926 > 27.3402 > 9.79462e-05 > 1 > ZINC03862926-321 $$$$ ZINC03862927 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 6.0583 2.0224 -0.3253 C 0 0 0 0 0 0 4.8304 1.3095 -0.3034 O 0 0 0 0 0 0 3.6595 2.0325 -0.2433 C 0 0 0 0 0 0 3.5961 3.4481 -0.2017 C 0 0 0 0 0 0 2.3501 4.1033 -0.1409 C 0 0 0 0 0 0 1.1543 3.3606 -0.1209 C 0 0 0 0 0 0 1.2148 1.9603 -0.1620 C 0 0 0 0 0 0 2.4567 1.2983 -0.2228 C 0 0 0 0 0 0 -0.0492 1.2478 -0.1389 C 0 0 0 0 0 0 -1.2407 1.8813 -0.0806 C 0 0 0 0 0 0 -1.2878 3.3998 -0.0366 C 0 0 0 0 0 0 -2.3613 4.0913 0.0192 N 0 0 0 0 0 0 -2.0348 5.4855 0.0470 O 0 0 0 0 0 0 -0.0477 4.0268 -0.0614 O 0 0 0 0 0 0 -2.4272 0.9995 -0.0648 C 0 0 0 0 0 0 -2.3965 -0.2279 -0.1001 O 0 0 0 0 0 0 -3.6202 1.5825 -0.0079 N 0 0 0 0 0 0 6.1281 2.6693 -1.2008 H 0 0 0 0 0 0 6.1887 2.6197 0.5781 H 0 0 0 0 0 0 6.8848 1.3135 -0.3732 H 0 0 0 0 0 0 4.4879 4.0554 -0.2151 H 0 0 0 0 0 0 2.3085 5.1822 -0.1094 H 0 0 0 0 0 0 2.4952 0.2191 -0.2542 H 0 0 0 0 0 0 0.0088 0.1683 -0.1710 H 0 0 0 0 0 0 -2.8845 5.9002 0.0875 H 0 0 0 0 0 0 -3.6701 2.5946 0.0221 H 0 0 0 0 0 0 -4.4421 1.0015 0.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03862927 > 17.6304 > 5.89838e-05 > 1 > ZINC03862927-322 $$$$ ZINC03862928 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0554 1.2987 -0.1357 C 0 0 0 0 0 0 -0.8076 1.7790 0.9679 O 0 0 0 0 0 0 -2.0488 1.2271 1.2064 C 0 0 0 0 0 0 -2.6233 0.2025 0.4114 C 0 0 0 0 0 0 -3.8982 -0.3112 0.7189 C 0 0 0 0 0 0 -4.6129 0.1909 1.8212 C 0 0 0 0 0 0 -4.0452 1.2076 2.6117 C 0 0 0 0 0 0 -2.7743 1.7255 2.3120 C 0 0 0 0 0 0 -2.2123 2.7204 3.0811 O 0 0 0 0 0 0 -2.8202 3.2933 4.1903 C 0 0 0 0 0 0 -2.2296 4.2142 4.8517 N 0 0 0 0 0 0 -0.9542 4.4877 4.2612 O 0 0 0 0 0 0 -4.1957 2.7418 4.5253 C 0 0 0 0 0 0 -4.7317 1.7666 3.7609 C 0 0 0 0 0 0 -5.0340 3.1931 5.6563 C 0 0 0 0 0 0 -6.1467 2.7511 5.9320 O 0 0 0 0 0 0 -4.5438 4.1523 6.4346 N 0 0 0 0 0 0 0.1713 0.2368 -0.0319 H 0 0 0 0 0 0 0.8927 1.8343 -0.1835 H 0 0 0 0 0 0 -0.5773 1.4684 -1.0783 H 0 0 0 0 0 0 -2.1054 -0.2074 -0.4417 H 0 0 0 0 0 0 -4.3279 -1.0916 0.1076 H 0 0 0 0 0 0 -5.5910 -0.2042 2.0560 H 0 0 0 0 0 0 -0.6056 5.1704 4.8154 H 0 0 0 0 0 0 -5.7091 1.3591 3.9805 H 0 0 0 0 0 0 -3.6269 4.5309 6.2242 H 0 0 0 0 0 0 -5.0959 4.4764 7.2112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03862928 > 20.5386 > 0.000105085 > 1 > ZINC03862928-323 $$$$ ZINC03862992 3D Structure written by MMmdl. 20 20 0 0 1 0 999 V2000 -1.3206 3.4665 0.1202 C 0 0 0 0 0 0 -2.5614 4.0835 -0.1177 C 0 0 0 0 0 0 -3.7405 3.3199 -0.1745 C 0 0 0 0 0 0 -3.6889 1.9148 0.0352 C 0 0 0 0 0 0 -2.4347 1.3067 0.2632 C 0 0 0 0 0 0 -1.2448 2.0654 0.2897 C 0 0 0 0 0 0 0.0704 1.3851 0.5160 C 0 0 0 0 0 0 0.1738 0.3746 1.2135 O 0 0 0 0 0 0 1.1050 1.9097 -0.1539 N 0 0 0 0 0 0 2.3769 1.3443 -0.0662 N 0 0 0 0 0 0 -4.8850 1.0505 0.0068 N 0 3 0 0 0 0 -4.9239 0.1736 -0.8573 O 0 0 0 0 0 0 -5.7035 1.1391 0.9202 O 0 5 0 0 0 0 -0.4383 4.0855 0.1691 H 0 0 0 0 0 0 -2.6217 5.1519 -0.2645 H 0 0 0 0 0 0 -2.3966 0.2377 0.4107 H 0 0 0 0 0 0 0.9509 2.7088 -0.7520 H 0 0 0 0 0 0 2.4342 0.8727 0.8372 H 0 0 0 0 0 0 2.4575 0.6204 -0.7776 H 0 0 0 0 0 0 -4.9004 3.9836 -0.4530 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M CHG 3 11 1 13 -1 20 -1 M END > ZINC03862992 > 40.1915 > 0.000128915 > 1 > ZINC03862992-324 $$$$ ZINC03867078 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -0.4318 1.0213 -0.3294 C 0 0 0 0 0 0 -1.0810 1.5232 0.8294 O 0 0 0 0 0 0 -0.9593 2.8649 1.1158 C 0 0 0 0 0 0 -0.2558 3.7906 0.3092 C 0 0 0 0 0 0 -0.1930 5.1461 0.6790 C 0 0 0 0 0 0 -0.8274 5.5926 1.8540 C 0 0 0 0 0 0 -1.5362 4.6838 2.6744 C 0 0 0 0 0 0 -1.5879 3.3240 2.2899 C 0 0 0 0 0 0 -2.1740 5.1758 3.9141 C 0 0 0 0 0 0 -2.3272 4.5282 5.0911 C 0 0 0 0 0 0 -1.8081 3.2191 5.3250 C 0 0 0 0 0 0 -1.4166 2.1587 5.5818 N 0 0 0 0 0 0 -3.0352 5.1918 6.1878 C 0 0 0 0 0 0 -3.5527 6.3025 6.1308 O 0 0 0 0 0 0 -3.1144 4.5117 7.3316 N 0 0 0 0 0 0 -0.7442 6.9118 2.1964 O 0 0 0 0 0 0 -0.6100 -0.0513 -0.4049 H 0 0 0 0 0 0 0.6472 1.1732 -0.2795 H 0 0 0 0 0 0 -0.8217 1.4845 -1.2368 H 0 0 0 0 0 0 0.2417 3.4869 -0.5987 H 0 0 0 0 0 0 0.3493 5.8364 0.0504 H 0 0 0 0 0 0 -2.1349 2.6038 2.8783 H 0 0 0 0 0 0 -2.5775 6.1765 3.8319 H 0 0 0 0 0 0 -2.7107 3.5934 7.4485 H 0 0 0 0 0 0 -3.6002 4.9606 8.0928 H 0 0 0 0 0 0 -0.2515 7.4380 1.5868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03867078 > -7.25055 > 5.85898e-05 > 1 > ZINC03867078-325 $$$$ ZINC03867079 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 0.7576 2.2926 -0.0227 C 0 0 0 0 0 0 0.0682 2.5965 1.1807 O 0 0 0 0 0 0 0.3102 1.8103 2.2859 C 0 0 0 0 0 0 1.2602 0.7616 2.3249 C 0 0 0 0 0 0 1.4473 0.0180 3.5048 C 0 0 0 0 0 0 0.6897 0.3090 4.6555 C 0 0 0 0 0 0 -0.2711 1.3450 4.6327 C 0 0 0 0 0 0 -0.4421 2.0887 3.4437 C 0 0 0 0 0 0 -1.0501 1.6356 5.8542 C 0 0 0 0 0 0 -2.3678 1.8908 6.0277 C 0 0 0 0 0 0 -2.8196 2.2163 7.3410 C 0 0 0 0 0 0 -3.2135 2.5245 8.3863 N 0 0 0 0 0 0 -3.3750 1.8258 4.9640 C 0 0 0 0 0 0 -3.2627 1.2416 3.8929 O 0 0 0 0 0 0 -4.5228 2.4536 5.2193 N 0 0 0 0 0 0 0.8914 -0.4180 5.7944 O 0 0 0 0 0 0 0.5413 1.2784 -0.3610 H 0 0 0 0 0 0 1.8352 2.4140 0.0942 H 0 0 0 0 0 0 0.4323 2.9773 -0.8058 H 0 0 0 0 0 0 1.8607 0.5104 1.4647 H 0 0 0 0 0 0 2.1803 -0.7744 3.5145 H 0 0 0 0 0 0 -1.1638 2.8905 3.4080 H 0 0 0 0 0 0 -0.4388 1.6775 6.7444 H 0 0 0 0 0 0 -4.6970 2.9431 6.0845 H 0 0 0 0 0 0 -5.2293 2.4098 4.5010 H 0 0 0 0 0 0 1.5012 -1.1303 5.6850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03867079 > -2.25454 > 4.6816e-05 > 1 > ZINC03867079-326 $$$$ ZINC03867903 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 1.2626 3.2847 -0.9203 C 0 0 0 0 0 0 2.5985 3.7230 -0.9889 C 0 0 0 0 0 0 3.5697 3.2445 -0.0763 C 0 0 0 0 0 0 3.1663 2.3407 0.9408 C 0 0 0 0 0 0 1.8255 1.9062 1.0069 C 0 0 0 0 0 0 0.8768 2.3712 0.0774 C 0 0 0 0 0 0 -0.4130 1.9363 0.1574 O 0 0 0 0 0 0 4.0589 1.8695 1.8656 O 0 0 0 0 0 0 4.9746 3.7126 -0.1475 C 0 0 0 0 0 0 5.6900 3.8574 -1.2128 N 0 0 0 0 0 0 5.2151 3.4350 -2.4132 N 0 0 0 0 0 0 5.8303 3.5952 -3.5896 C 0 0 0 0 0 0 6.9260 4.1329 -3.7722 O 0 0 0 0 0 0 5.0325 3.0331 -4.7892 C 0 0 0 0 0 0 3.9039 2.5625 -4.6553 O 0 0 0 0 0 0 5.6663 3.1103 -5.9525 N 0 0 0 0 0 0 0.5447 3.6619 -1.6342 H 0 0 0 0 0 0 2.8707 4.4451 -1.7453 H 0 0 0 0 0 0 1.5095 1.2120 1.7715 H 0 0 0 0 0 0 -0.9808 2.2791 -0.5162 H 0 0 0 0 0 0 3.6885 1.2516 2.4776 H 0 0 0 0 0 0 5.4504 3.9468 0.8055 H 0 0 0 0 0 0 4.3228 2.9583 -2.4228 H 0 0 0 0 0 0 6.5870 3.5304 -5.9184 H 0 0 0 0 0 0 5.2392 2.7747 -6.7974 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC03867903 > 5.50534 > 3.73916e-05 > 1 > ZINC03867903-327 $$$$ ZINC03868861 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.6391 2.5691 0.3460 C 0 0 0 0 0 0 -0.5884 3.0136 0.8775 C 0 0 0 0 0 0 -1.3256 2.1646 1.7204 C 0 0 0 0 0 0 -0.8460 0.8872 2.0451 C 0 0 0 0 0 0 0.3909 0.4516 1.5339 C 0 0 0 0 0 0 1.1309 1.2809 0.6561 C 0 0 0 0 0 0 2.4224 0.8556 0.0794 C 0 0 0 0 0 0 2.7141 -0.3128 -0.3841 N 0 0 0 0 0 0 1.7563 -1.2680 -0.5029 N 0 0 0 0 0 0 2.0144 -2.5672 -0.7150 C 0 0 0 0 0 0 3.1435 -3.0126 -0.9034 O 0 0 0 0 0 0 0.8216 -3.5262 -0.7007 C 0 0 0 0 0 0 0.1980 -3.6718 0.7028 C 0 0 0 0 0 0 -1.0164 -2.7571 0.9237 C 0 0 0 0 0 0 -1.2181 -2.5563 2.3080 O 0 0 0 0 0 0 -1.6153 0.0900 2.8452 O 0 0 0 0 0 0 -2.5205 2.5360 2.2454 O 0 0 0 0 0 0 1.1975 3.2239 -0.3081 H 0 0 0 0 0 0 -0.9668 3.9964 0.6367 H 0 0 0 0 0 0 0.7751 -0.5161 1.8234 H 0 0 0 0 0 0 3.2062 1.6131 0.0387 H 0 0 0 0 0 0 0.8112 -0.9569 -0.3442 H 0 0 0 0 0 0 0.0839 -3.2206 -1.4431 H 0 0 0 0 0 0 1.1898 -4.4998 -1.0275 H 0 0 0 0 0 0 -0.0983 -4.7091 0.8633 H 0 0 0 0 0 0 0.9622 -3.4701 1.4574 H 0 0 0 0 0 0 -0.8741 -1.7865 0.4503 H 0 0 0 0 0 0 -1.9116 -3.1911 0.4745 H 0 0 0 0 0 0 -1.4207 -3.3935 2.7090 H 0 0 0 0 0 0 -1.4107 -0.8463 2.7631 H 0 0 0 0 0 0 -2.7911 1.8060 2.7923 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03868861 > -16.1482 > 9.57968e-05 > 1 > ZINC03868861-328 $$$$ ZINC03869014 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.4158 0.9241 2.1664 C 0 0 0 0 0 0 -0.8449 1.3833 0.9999 C 0 0 0 0 0 0 -0.5534 2.7439 1.1217 N 0 0 0 0 0 0 -0.9516 3.0604 2.3469 C 0 0 0 0 0 0 -1.4699 2.0235 3.0093 N 0 0 0 0 0 0 -1.8308 2.0480 3.9519 H 0 0 0 0 0 0 -0.5412 0.6336 -0.2612 C 0 0 0 0 0 0 -1.5505 0.9530 -1.3778 C 0 0 0 0 0 0 -1.2362 0.2198 -2.5925 N 0 0 0 0 0 0 -0.4698 0.7871 -3.4363 C 0 0 0 0 0 0 -0.0381 0.1505 -4.7496 C 0 0 1 0 0 0 1.4961 -0.0417 -4.7554 C 0 0 0 0 0 0 2.0309 -0.7829 -3.9320 O 0 0 0 0 0 0 2.2565 0.5878 -5.6631 N 0 0 0 0 0 0 1.8165 1.3932 -6.6402 C 0 0 0 0 0 0 2.5936 1.9248 -7.4223 O 0 0 0 0 0 0 0.4940 1.5920 -6.7319 N 0 0 0 0 0 0 -0.4421 1.0628 -5.9307 C 0 0 0 0 0 0 -1.6284 1.3025 -6.1506 O 0 0 0 0 0 0 -1.7716 -0.0570 2.4486 H 0 0 0 0 0 0 -0.8646 4.0545 2.7622 H 0 0 0 0 0 0 -0.5424 -0.4393 -0.0664 H 0 0 0 0 0 0 0.4693 0.8764 -0.5909 H 0 0 0 0 0 0 -2.5532 0.6807 -1.0458 H 0 0 0 0 0 0 -1.5836 2.0333 -1.5445 H 0 0 0 0 0 0 -0.5216 -0.8199 -4.8647 H 0 0 0 0 0 0 -0.0570 1.7868 -3.2673 H 0 0 0 0 0 0 3.2515 0.4311 -5.6134 H 0 0 0 0 0 0 0.1721 2.1855 -7.4810 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 M END > ZINC03869014 > -39.5802 > 0.000113115 > 1 > 11_ANR_10_12_18_26 > 11_ANR_10_12_18_26 > ZINC03869014-329 $$$$ ZINC03869014 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.9982 0.9151 2.0301 C 0 0 0 0 0 0 0.1136 1.2498 1.2836 C 0 0 0 0 0 0 0.4753 1.8280 3.4208 C 0 0 0 0 0 0 -0.7415 1.2830 3.3287 N 0 0 0 0 0 0 -1.3756 1.1611 4.1177 H 0 0 0 0 0 0 0.4571 1.1012 -0.1799 C 0 0 0 0 0 0 -0.6767 0.4996 -1.0467 C 0 0 0 0 0 0 -0.9300 0.7716 -3.5099 C 0 0 0 0 0 0 -0.5172 0.4529 -4.9411 C 0 0 1 0 0 0 1.0146 0.3658 -5.1467 C 0 0 0 0 0 0 1.6897 -0.1869 -4.2718 O 0 0 0 0 0 0 1.5739 0.8775 -6.2495 N 0 0 0 0 0 0 0.9439 1.6195 -7.1775 C 0 0 0 0 0 0 1.5357 2.0363 -8.1588 O 0 0 0 0 0 0 -0.3458 1.9263 -6.9542 N 0 0 0 0 0 0 -1.0836 1.5118 -5.9165 C 0 0 0 0 0 0 -2.2130 1.9538 -5.7176 O 0 0 0 0 0 0 -1.9427 0.4490 1.7641 H 0 0 0 0 0 0 0.9456 2.2069 4.3184 H 0 0 0 0 0 0 1.3486 0.4759 -0.2566 H 0 0 0 0 0 0 0.7330 2.0828 -0.5697 H 0 0 0 0 0 0 -0.9540 -0.4881 -0.6729 H 0 0 0 0 0 0 -1.5686 1.1284 -1.0097 H 0 0 0 0 0 0 -0.9580 -0.5045 -5.2226 H 0 0 0 0 0 0 -1.8196 1.3833 -3.3646 H 0 0 0 0 0 0 2.5606 0.7222 -6.4098 H 0 0 0 0 0 0 -0.7784 2.5457 -7.6276 H 0 0 0 0 0 0 0.9956 1.8087 2.1861 N 0 3 0 0 0 0 1.9254 2.1634 1.9714 H 0 0 0 0 0 0 -0.2961 0.3109 -2.4694 N 0 3 0 0 0 0 0.5546 -0.2363 -2.6677 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 6 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 28 2 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 7 30 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 8 30 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M CHG 2 28 1 30 1 M END > ZINC03869014 > 68.4713 > 0.000142262 > 1 > 9_ANR_8_10_16_24 > 9_ANR_8_10_16_24 > ZINC03869014-330 $$$$ ZINC03869014 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.5402 0.4167 2.3435 C 0 0 0 0 0 0 0.2093 1.0452 1.1638 C 0 0 0 0 0 0 -0.4910 2.2203 1.4301 N 0 0 0 0 0 0 -0.5555 2.2755 2.7565 C 0 0 0 0 0 0 0.0347 1.2324 3.3452 N 0 0 0 0 0 0 0.1071 1.0872 4.3441 H 0 0 0 0 0 0 0.5047 0.6573 -0.2475 C 0 0 0 0 0 0 -0.7945 0.3874 -1.0196 C 0 0 0 0 0 0 -0.9175 1.0098 -3.4019 C 0 0 0 0 0 0 -0.7050 0.7314 -4.8803 C 0 0 1 0 0 0 0.6479 0.0469 -5.1884 C 0 0 0 0 0 0 1.0044 -0.8933 -4.4732 O 0 0 0 0 0 0 1.3999 0.4666 -6.2131 N 0 0 0 0 0 0 1.1530 1.5409 -6.9816 C 0 0 0 0 0 0 1.8925 1.8400 -7.9055 O 0 0 0 0 0 0 0.0839 2.2928 -6.6706 N 0 0 0 0 0 0 -0.7929 2.0467 -5.6887 C 0 0 0 0 0 0 -1.6812 2.8514 -5.4179 O 0 0 0 0 0 0 1.0825 -0.4960 2.5546 H 0 0 0 0 0 0 -1.0338 3.0790 3.2999 H 0 0 0 0 0 0 1.1484 -0.2229 -0.2693 H 0 0 0 0 0 0 1.0670 1.4601 -0.7262 H 0 0 0 0 0 0 -1.3023 -0.4975 -0.6323 H 0 0 0 0 0 0 -1.4803 1.2294 -0.9013 H 0 0 0 0 0 0 -1.5103 0.0841 -5.2302 H 0 0 0 0 0 0 -1.4095 1.9384 -3.1148 H 0 0 0 0 0 0 2.2407 -0.0503 -6.4318 H 0 0 0 0 0 0 -0.0515 3.1282 -7.2240 H 0 0 0 0 0 0 -0.5729 0.1771 -2.4653 N 0 3 0 0 0 0 -0.0482 -0.6622 -2.7387 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 8 29 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 9 29 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03869014 > -41.211 > 7.91036e-05 > 1 > 10_ANR_9_11_17_25 > 10_ANR_9_11_17_25 > ZINC03869014-331 $$$$ ZINC03869065 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.6564 -3.4666 -0.0102 C 0 0 0 0 0 0 -3.4095 -2.0692 -0.0010 O 0 0 0 0 0 0 -4.4917 -1.2104 0.0115 C 0 0 0 0 0 0 -5.8421 -1.6424 0.0159 C 0 0 0 0 0 0 -6.8929 -0.7050 0.0289 C 0 0 0 0 0 0 -6.6088 0.6725 0.0376 C 0 0 0 0 0 0 -5.2723 1.1126 0.0334 C 0 0 0 0 0 0 -4.2140 0.1767 0.0204 C 0 0 0 0 0 0 -2.9230 0.5607 0.0160 N 0 0 0 0 0 0 -2.4749 1.8184 0.0229 N 0 0 0 0 0 0 -1.1955 2.0301 0.0172 C 0 0 0 0 0 0 -0.5324 3.3156 0.0230 C 0 0 0 0 0 0 0.7526 3.3029 0.0156 N 0 0 0 0 0 0 1.0240 1.9593 0.0040 N 0 0 0 0 0 0 -0.0352 1.1331 0.0039 C 0 0 0 0 0 0 -0.0299 -0.0997 -0.0054 O 0 0 0 0 0 0 -1.3242 4.4467 0.0360 N 0 0 0 0 0 0 -4.2008 -3.7812 0.8811 H 0 0 0 0 0 0 -4.2108 -3.7678 -0.8999 H 0 0 0 0 0 0 -2.7050 -3.9984 -0.0195 H 0 0 0 0 0 0 -6.0987 -2.6900 0.0094 H 0 0 0 0 0 0 -7.9187 -1.0445 0.0321 H 0 0 0 0 0 0 -7.4137 1.3927 0.0476 H 0 0 0 0 0 0 -5.0652 2.1717 0.0402 H 0 0 0 0 0 0 -2.2606 -0.2183 0.0064 H 0 0 0 0 0 0 1.9849 1.6502 -0.0038 H 0 0 0 0 0 0 -0.9556 5.3834 0.0409 H 0 0 0 0 0 0 -2.3324 4.3845 0.0413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03869065 > 66.7508 > 0.000113814 > 1 > ZINC03869065-332 $$$$ ZINC03869066 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.3666 -5.6015 1.4373 C 0 0 0 0 0 0 -1.3109 -4.1891 1.2982 O 0 0 0 0 0 0 -2.4088 -3.4519 1.7021 C 0 0 0 0 0 0 -3.6182 -4.0240 2.1718 C 0 0 0 0 0 0 -4.6943 -3.2018 2.5588 C 0 0 0 0 0 0 -4.5772 -1.8021 2.4804 C 0 0 0 0 0 0 -3.3821 -1.2234 2.0153 C 0 0 0 0 0 0 -2.2993 -2.0441 1.6297 C 0 0 0 0 0 0 -1.1397 -1.5318 1.1764 N 0 0 0 0 0 0 -0.7619 -0.2557 1.3271 N 0 0 0 0 0 0 0.3065 0.2203 0.7618 C 0 0 0 0 0 0 1.2062 -0.3089 -0.2631 C 0 0 0 0 0 0 2.2002 0.4350 -0.5927 N 0 0 0 0 0 0 2.0059 1.5361 0.1952 N 0 0 0 0 0 0 0.9323 1.5181 1.0014 C 0 0 0 0 0 0 0.5647 2.4046 1.7724 O 0 0 0 0 0 0 0.9295 -1.5336 -0.8392 N 0 0 0 0 0 0 -1.5248 -5.8946 2.4763 H 0 0 0 0 0 0 -2.1526 -6.0326 0.8158 H 0 0 0 0 0 0 -0.4190 -6.0330 1.1151 H 0 0 0 0 0 0 -3.7481 -5.0924 2.2443 H 0 0 0 0 0 0 -5.6121 -3.6459 2.9167 H 0 0 0 0 0 0 -5.4010 -1.1693 2.7773 H 0 0 0 0 0 0 -3.3005 -0.1474 1.9596 H 0 0 0 0 0 0 -0.4380 -2.2583 1.0757 H 0 0 0 0 0 0 2.6537 2.3078 0.1344 H 0 0 0 0 0 0 -0.0067 -1.9103 -0.7665 H 0 0 0 0 0 0 1.4472 -1.8718 -1.6340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03869066 > 73.9475 > 8.1985e-05 > 1 > ZINC03869066-333 $$$$ ZINC03869067 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -6.5790 0.5863 -0.1647 C 0 0 0 0 0 0 -6.8424 -0.7808 0.0473 C 0 0 0 0 0 0 -5.7757 -1.6811 0.2330 C 0 0 0 0 0 0 -4.4471 -1.2167 0.2063 C 0 0 0 0 0 0 -4.1745 0.1512 -0.0248 C 0 0 0 0 0 0 -5.2493 1.0512 -0.2010 C 0 0 0 0 0 0 -2.8906 0.5576 -0.0940 N 0 0 0 0 0 0 -2.4663 1.8142 0.0603 N 0 0 0 0 0 0 -1.1907 2.0451 0.0228 C 0 0 0 0 0 0 -0.5283 3.3243 0.1468 C 0 0 0 0 0 0 0.7552 3.3158 0.0815 N 0 0 0 0 0 0 1.0252 1.9827 -0.0947 N 0 0 0 0 0 0 -0.0347 1.1591 -0.1388 C 0 0 0 0 0 0 -0.0422 -0.0676 -0.2725 O 0 0 0 0 0 0 -1.3176 4.4432 0.3241 N 0 0 0 0 0 0 -3.4257 -2.0940 0.4338 O 0 0 0 0 0 0 -7.3959 1.2786 -0.3067 H 0 0 0 0 0 0 -7.8610 -1.1401 0.0720 H 0 0 0 0 0 0 -5.9750 -2.7283 0.4072 H 0 0 0 0 0 0 -5.0600 2.0985 -0.3805 H 0 0 0 0 0 0 -2.2064 -0.1618 -0.3242 H 0 0 0 0 0 0 1.9856 1.6813 -0.1756 H 0 0 0 0 0 0 -0.9459 5.3739 0.4225 H 0 0 0 0 0 0 -2.3246 4.3813 0.3735 H 0 0 0 0 0 0 -2.6448 -1.6503 0.7291 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC03869067 > 56.406 > 0.0001483 > 1 > ZINC03869067-334 $$$$ ZINC03869068 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -4.6508 -2.9260 -0.3933 C 0 0 0 0 0 0 -4.5073 -4.3154 -0.2077 C 0 0 0 0 0 0 -3.2324 -4.8697 0.0224 C 0 0 0 0 0 0 -2.0997 -4.0322 0.0673 C 0 0 0 0 0 0 -2.2424 -2.6402 -0.1147 C 0 0 0 0 0 0 -3.5199 -2.0873 -0.3481 C 0 0 0 0 0 0 -1.1242 -1.8968 -0.0602 N 0 0 0 0 0 0 -1.0975 -0.5686 0.1078 N 0 0 0 0 0 0 0.0069 0.1130 0.0487 C 0 0 0 0 0 0 1.3651 -0.2306 -0.3731 C 0 0 0 0 0 0 2.2438 0.7031 -0.2919 N 0 0 0 0 0 0 1.5033 1.7514 0.1807 N 0 0 0 0 0 0 0.1986 1.5188 0.3961 C 0 0 0 0 0 0 -0.6441 2.3202 0.8003 O 0 0 0 0 0 0 1.6228 -1.4977 -0.8592 N 0 0 0 0 0 0 -0.8530 -4.5567 0.2861 O 0 0 0 0 0 0 -5.6279 -2.4995 -0.5690 H 0 0 0 0 0 0 -5.3772 -4.9556 -0.2421 H 0 0 0 0 0 0 -3.1380 -5.9363 0.1611 H 0 0 0 0 0 0 -3.6368 -1.0225 -0.4888 H 0 0 0 0 0 0 -0.3512 -2.4764 0.2564 H 0 0 0 0 0 0 1.9514 2.6426 0.3355 H 0 0 0 0 0 0 0.8524 -2.0817 -1.1581 H 0 0 0 0 0 0 2.5095 -1.7426 -1.2683 H 0 0 0 0 0 0 -0.8774 -5.4835 0.4697 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC03869068 > 63.36 > 6.61306e-05 > 1 > ZINC03869068-335 $$$$ ZINC03869069 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.0574 1.0426 -0.0263 C 0 0 0 0 0 0 -1.2128 1.6500 -0.0434 C 0 0 0 0 0 0 -1.3241 3.0517 -0.0811 C 0 0 0 0 0 0 -0.1631 3.8486 -0.1017 C 0 0 0 0 0 0 1.1071 3.2403 -0.0845 C 0 0 0 0 0 0 1.2252 1.8320 -0.0467 C 0 0 0 0 0 0 2.4223 1.2149 -0.0293 N 0 0 0 0 0 0 3.6085 1.8272 -0.0449 N 0 0 0 0 0 0 4.6844 1.1032 -0.0248 C 0 0 0 0 0 0 6.0515 1.5749 -0.0365 C 0 0 0 0 0 0 6.9711 0.6775 -0.0118 N 0 0 0 0 0 0 6.2390 -0.4815 0.0188 N 0 0 0 0 0 0 4.9028 -0.3460 0.0143 C 0 0 0 0 0 0 4.0498 -1.2367 0.0376 O 0 0 0 0 0 0 6.2610 2.9391 -0.0730 N 0 0 0 0 0 0 -2.5592 3.6271 -0.0974 O 0 0 0 0 0 0 0.1236 -0.0350 0.0027 H 0 0 0 0 0 0 -2.1030 1.0384 -0.0276 H 0 0 0 0 0 0 -0.2314 4.9255 -0.1307 H 0 0 0 0 0 0 1.9878 3.8637 -0.1007 H 0 0 0 0 0 0 2.4072 0.1946 -0.0019 H 0 0 0 0 0 0 6.7211 -1.3683 0.0429 H 0 0 0 0 0 0 5.4915 3.5931 -0.0911 H 0 0 0 0 0 0 7.1756 3.3598 -0.0837 H 0 0 0 0 0 0 -2.5414 4.5709 -0.1227 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC03869069 > 52.4968 > 9.30281e-05 > 1 > ZINC03869069-336 $$$$ ZINC03869070 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.1870 2.7332 -1.5730 C 0 0 0 0 0 0 2.4023 3.3416 -1.9415 C 0 0 0 0 0 0 3.4797 2.5485 -2.3803 C 0 0 0 0 0 0 3.3400 1.1505 -2.4499 C 0 0 0 0 0 0 2.1242 0.5425 -2.0826 C 0 0 0 0 0 0 1.0391 1.3289 -1.6434 C 0 0 0 0 0 0 -0.1082 0.7160 -1.2898 N 0 0 0 0 0 0 -1.2823 1.3516 -1.1805 N 0 0 0 0 0 0 -2.3385 0.7814 -0.6836 C 0 0 0 0 0 0 -2.5367 -0.4664 0.0522 C 0 0 0 0 0 0 -3.7434 -0.7467 0.3910 N 0 0 0 0 0 0 -4.4324 0.3328 -0.0897 N 0 0 0 0 0 0 -3.7110 1.2797 -0.7109 C 0 0 0 0 0 0 -4.1233 2.3330 -1.1963 O 0 0 0 0 0 0 -1.4401 -1.2419 0.3758 N 0 0 0 0 0 0 4.6617 3.1229 -2.7394 O 0 0 0 0 0 0 0.3693 3.3550 -1.2382 H 0 0 0 0 0 0 2.4916 4.4159 -1.8824 H 0 0 0 0 0 0 4.1674 0.5440 -2.7881 H 0 0 0 0 0 0 2.0395 -0.5317 -2.1474 H 0 0 0 0 0 0 -0.1182 -0.2835 -1.4524 H 0 0 0 0 0 0 -5.4312 0.3832 0.0485 H 0 0 0 0 0 0 -0.5325 -0.7977 0.4152 H 0 0 0 0 0 0 -1.5329 -2.0260 1.0020 H 0 0 0 0 0 0 4.6582 4.0663 -2.6879 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC03869070 > 62.0097 > 6.34638e-05 > 1 > ZINC03869070-337 $$$$ ZINC03869081 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.8439 -1.7128 -0.0948 C 0 0 0 0 0 0 1.3202 -0.3545 -0.0405 N 0 0 0 0 0 0 0.0107 -0.0319 -0.0281 C 0 0 0 0 0 0 -0.9631 -0.7913 -0.0590 O 0 0 0 0 0 0 -0.0070 1.4332 0.0306 C 0 0 0 0 0 0 -0.9740 2.2973 0.0649 N 0 0 0 0 0 0 -2.2325 1.8527 0.0465 N 0 0 0 0 0 0 -3.3345 2.6264 0.0771 C 0 0 0 0 0 0 -3.2599 4.0371 0.1337 C 0 0 0 0 0 0 -4.4355 4.8121 0.1643 C 0 0 0 0 0 0 -5.6941 4.1808 0.1384 C 0 0 0 0 0 0 -5.7746 2.7776 0.0821 C 0 0 0 0 0 0 -4.5989 2.0035 0.0516 C 0 0 0 0 0 0 -6.8395 4.9185 0.1675 O 0 0 0 0 0 0 1.4098 1.7151 0.0425 C 0 0 0 0 0 0 2.1983 0.7011 0.0022 N 0 0 0 0 0 0 1.8025 3.0389 0.0958 N 0 0 0 0 0 0 1.4978 -2.2160 -0.9984 H 0 0 0 0 0 0 2.9344 -1.7245 -0.0948 H 0 0 0 0 0 0 1.4971 -2.2867 0.7654 H 0 0 0 0 0 0 -2.3858 0.8440 0.0060 H 0 0 0 0 0 0 -2.3025 4.5346 0.1540 H 0 0 0 0 0 0 -4.3567 5.8878 0.2074 H 0 0 0 0 0 0 -6.7397 2.2929 0.0623 H 0 0 0 0 0 0 -4.6797 0.9273 0.0084 H 0 0 0 0 0 0 -6.6933 5.8507 0.2050 H 0 0 0 0 0 0 1.1287 3.7907 0.1257 H 0 0 0 0 0 0 2.7658 3.3313 0.1079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03869081 > 56.5642 > 0.000116389 > 1 > ZINC03869081-338 $$$$ ZINC03871444 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 1.1758 -0.6856 -0.1022 C 0 0 0 0 0 0 2.4544 -0.0946 -0.0808 C 0 0 0 0 0 0 2.5697 1.2972 0.0646 C 0 0 0 0 0 0 1.4248 2.0970 0.1902 C 0 0 0 0 0 0 0.1464 1.5052 0.1736 C 0 0 0 0 0 0 0.0092 0.1024 0.0266 C 0 0 0 0 0 0 -1.2953 -0.5869 -0.0376 C 0 0 0 0 0 0 -2.4896 -0.1062 -0.4540 C 0 0 0 0 0 0 -2.6578 1.2156 -0.9653 C 0 0 0 0 0 0 -2.8457 2.2871 -1.3658 N 0 0 0 0 0 0 -3.6670 -0.9754 -0.3987 C 0 0 0 0 0 0 -3.6737 -2.1304 0.0138 O 0 0 0 0 0 0 -4.8104 -0.4480 -0.8359 N 0 0 0 0 0 0 1.5894 3.4473 0.3266 O 0 0 0 0 0 0 3.7767 1.9182 0.0887 O 0 0 0 0 0 0 1.0984 -1.7568 -0.2235 H 0 0 0 0 0 0 3.3413 -0.7031 -0.1792 H 0 0 0 0 0 0 -0.7166 2.1383 0.2995 H 0 0 0 0 0 0 -1.2672 -1.6082 0.3195 H 0 0 0 0 0 0 -4.8797 0.4945 -1.1916 H 0 0 0 0 0 0 -5.6249 -1.0424 -0.8011 H 0 0 0 0 0 0 0.7726 3.9239 0.3298 H 0 0 0 0 0 0 3.5818 2.8423 0.1975 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 M END > ZINC03871444 > -21.0199 > 9.7654e-05 > 1 > ZINC03871444-339 $$$$ ZINC03873567 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.6139 -0.0193 2.8292 C 0 0 0 0 0 0 0.3444 0.2836 2.2041 N 0 0 0 0 0 0 0.1597 1.4508 1.7341 C 0 0 0 0 0 0 -1.0707 1.8389 1.0924 N 0 0 0 0 0 0 -1.2433 2.9955 0.6377 N 0 0 0 0 0 0 -0.2397 3.9753 0.7540 C 0 0 0 0 0 0 0.9316 3.6373 1.3295 C 0 0 0 0 0 0 1.1730 2.3851 1.8431 O 0 0 0 0 0 0 1.9851 4.5180 1.4704 N 0 0 0 0 0 0 -0.4790 5.2121 0.1783 N 0 0 0 0 0 0 -1.6209 5.9072 0.0045 C 0 0 0 0 0 0 -2.8492 5.5930 0.6301 C 0 0 0 0 0 0 -3.9879 6.3879 0.3946 C 0 0 0 0 0 0 -3.9053 7.5062 -0.4570 C 0 0 0 0 0 0 -2.6802 7.8365 -1.0673 C 0 0 0 0 0 0 -1.5399 7.0426 -0.8313 C 0 0 0 0 0 0 -0.3414 7.3697 -1.4072 O 0 0 0 0 0 0 1.6246 -1.0544 3.1711 H 0 0 0 0 0 0 2.4457 0.1016 2.1322 H 0 0 0 0 0 0 1.7949 0.6135 3.7003 H 0 0 0 0 0 0 2.7464 4.2757 2.0864 H 0 0 0 0 0 0 1.7791 5.5051 1.4213 H 0 0 0 0 0 0 0.3056 5.6779 -0.2592 H 0 0 0 0 0 0 -2.9344 4.7516 1.3001 H 0 0 0 0 0 0 -4.9245 6.1380 0.8721 H 0 0 0 0 0 0 -4.7806 8.1142 -0.6356 H 0 0 0 0 0 0 -2.6271 8.7028 -1.7095 H 0 0 0 0 0 0 -0.4091 8.0895 -2.0148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 M END > ZINC03873567 > -0.505244 > 0.000111435 > 1 > ZINC03873567-340 $$$$ ZINC03874813 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 1.0430 2.4156 0.0314 C 0 0 0 0 0 0 2.3305 2.0635 0.0667 C 0 0 0 0 0 0 2.9587 0.7505 0.0009 C 0 0 0 0 0 0 4.3111 0.8273 0.0704 C 0 0 0 0 0 0 5.1839 -0.3417 0.0267 C 0 0 0 0 0 0 6.4101 -0.2566 0.0909 O 0 0 0 0 0 0 4.5299 -1.6397 -0.0986 C 0 0 0 0 0 0 3.1903 -1.7554 -0.1703 C 0 0 0 0 0 0 2.2780 -0.5699 -0.1272 C 0 0 0 0 0 0 0.9169 -0.7500 -0.2047 C 0 0 0 0 0 0 -0.1663 0.2337 -0.1844 C 0 0 0 0 0 0 -0.1063 1.5675 -0.0846 C 0 0 0 0 0 0 -1.4024 -0.2709 -0.2795 O 0 0 0 0 0 0 0.4344 -1.9992 -0.3183 O 0 0 0 0 0 0 2.7620 -3.0247 -0.2828 O 0 0 0 0 0 0 5.3510 -2.6998 -0.1368 O 0 0 0 0 0 0 0.8358 3.4742 0.0985 H 0 0 0 0 0 0 2.9909 2.9150 0.1598 H 0 0 0 0 0 0 4.8191 1.7759 0.1634 H 0 0 0 0 0 0 -1.0548 2.0872 -0.0916 H 0 0 0 0 0 0 -1.2726 -1.2096 -0.3416 H 0 0 0 0 0 0 1.1997 -2.5715 -0.3237 H 0 0 0 0 0 0 3.5505 -3.5573 -0.2843 H 0 0 0 0 0 0 6.2265 -2.3317 -0.0686 H 0 0 0 0 0 0 1 12 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 M END > ZINC03874813 > 15.3548 > 0.000114253 > 1 > ZINC03874813-341 $$$$ ZINC03877758 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -4.1076 6.2478 1.0003 C 0 0 0 0 0 0 -4.8962 5.5411 -0.1254 C 0 0 0 0 0 0 -4.5189 6.0887 -1.5283 C 0 0 0 0 0 0 -5.1082 5.3017 -2.5535 O 0 0 0 0 0 0 -6.4095 5.7810 0.1287 C 0 0 0 0 0 0 -6.7382 7.1555 0.2142 O 0 0 0 0 0 0 -4.6820 4.0942 -0.0690 N 0 0 0 0 0 0 -3.6168 3.2793 -0.2694 C 0 0 0 0 0 0 -2.3221 3.8140 -0.4704 C 0 0 0 0 0 0 -1.2082 2.9813 -0.6723 C 0 0 0 0 0 0 -1.3534 1.5805 -0.6800 C 0 0 0 0 0 0 -2.6395 1.0377 -0.4825 C 0 0 0 0 0 0 -3.7765 1.8563 -0.2804 C 0 0 0 0 0 0 -5.0824 1.1781 -0.0790 N 0 3 0 0 0 0 -5.0678 0.0294 0.3539 O 0 0 0 0 0 0 -6.1205 1.7701 -0.3644 O 0 5 0 0 0 0 -0.1857 0.7009 -0.8929 N 0 3 0 0 0 0 -0.3698 -0.5114 -0.9022 O 0 0 0 0 0 0 0.9115 1.2257 -1.0515 O 0 5 0 0 0 0 -3.0317 6.1190 0.9343 H 0 0 0 0 0 0 -4.2860 7.3235 0.9890 H 0 0 0 0 0 0 -4.4160 5.8833 1.9804 H 0 0 0 0 0 0 -4.8534 7.1222 -1.6331 H 0 0 0 0 0 0 -3.4420 6.1104 -1.6820 H 0 0 0 0 0 0 -4.9273 5.7107 -3.3853 H 0 0 0 0 0 0 -7.0088 5.3283 -0.6636 H 0 0 0 0 0 0 -6.7171 5.3045 1.0612 H 0 0 0 0 0 0 -7.6722 7.2302 0.3399 H 0 0 0 0 0 0 -5.5586 3.6132 -0.2528 H 0 0 0 0 0 0 -2.1440 4.8740 -0.4835 H 0 0 0 0 0 0 -0.2349 3.4262 -0.8238 H 0 0 0 0 0 0 -2.7598 -0.0362 -0.4903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 4 14 1 16 -1 17 1 19 -1 M END > ZINC03877758 > 30.622 > 0.000127544 > 1 > ZINC03877758-342 $$$$ ZINC03885459 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.5105 -5.7795 6.0359 C 0 0 0 0 0 0 -1.9254 -5.3669 4.6185 C 0 0 0 0 0 0 -0.7760 -5.4882 3.6081 C 0 0 0 0 0 0 -1.1973 -5.0723 2.1922 C 0 0 0 0 0 0 -0.0691 -5.1940 1.2698 N 0 0 2 0 0 0 -0.2514 -4.5578 -0.3105 S 0 0 0 0 0 0 -1.6005 -4.9248 -0.7638 O 0 0 0 0 0 0 0.9410 -4.9661 -1.0634 O 0 0 0 0 0 0 -0.1910 -2.7920 -0.0409 C 0 0 0 0 0 0 0.8598 -2.2453 0.7219 C 0 0 0 0 0 0 0.9011 -0.8568 0.9587 C 0 0 0 0 0 0 -0.1132 -0.0310 0.4346 C 0 0 0 0 0 0 -1.1742 -0.5886 -0.3131 C 0 0 0 0 0 0 -1.2133 -1.9736 -0.5582 C 0 0 0 0 0 0 -2.1465 0.2216 -0.7602 N 0 0 0 0 0 0 -0.0797 1.2960 0.6154 N 0 0 0 0 0 0 -0.6976 -5.1551 6.4081 H 0 0 0 0 0 0 -2.3462 -5.6822 6.7297 H 0 0 0 0 0 0 -1.1763 -6.8172 6.0646 H 0 0 0 0 0 0 -2.2903 -4.3390 4.6366 H 0 0 0 0 0 0 -2.7642 -5.9852 4.2956 H 0 0 0 0 0 0 -0.4123 -6.5167 3.5965 H 0 0 0 0 0 0 0.0601 -4.8679 3.9353 H 0 0 0 0 0 0 -1.5546 -4.0414 2.1919 H 0 0 0 0 0 0 -2.0197 -5.6940 1.8330 H 0 0 0 0 0 0 0.2589 -6.1548 1.1872 H 0 0 0 0 0 0 1.6258 -2.8979 1.1147 H 0 0 0 0 0 0 1.7117 -0.4385 1.5369 H 0 0 0 0 0 0 -2.0133 -2.4212 -1.1289 H 0 0 0 0 0 0 -2.2728 1.0329 -0.1703 H 0 0 0 0 0 0 -3.0159 -0.2088 -1.0372 H 0 0 0 0 0 0 0.8139 1.6969 0.8552 H 0 0 0 0 0 0 -0.5389 1.7857 -0.1408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 M END > ZINC03885459 > -47.7257 > 8.59416e-05 > 1 > 5_R_6_4_26 > 5_R_6_4_26 > ZINC03885459-343 $$$$ ZINC03885830 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -1.5094 5.1882 -5.0608 C 0 0 0 0 0 0 -1.5468 4.3651 -3.7818 C 0 0 0 0 0 0 -0.9064 4.8915 -2.6365 C 0 0 0 0 0 0 -0.8832 4.1651 -1.4315 C 0 0 0 0 0 0 -1.5034 2.9051 -1.3730 C 0 0 0 0 0 0 -2.1452 2.3696 -2.5017 C 0 0 0 0 0 0 -2.1848 3.0907 -3.7159 C 0 0 0 0 0 0 -2.8818 2.4816 -4.8679 N 0 3 0 0 0 0 -2.8115 1.2631 -4.9883 O 0 0 0 0 0 0 -3.5152 3.2059 -5.6275 O 0 5 0 0 0 0 -1.4734 1.9539 0.1417 S 0 0 0 0 0 0 -2.8410 1.5278 0.4637 O 0 0 0 0 0 0 -0.6402 2.6563 1.1282 O 0 0 0 0 0 0 -0.6073 0.5428 -0.3069 N 0 0 1 0 0 0 0.7781 0.5861 -0.5793 N 0 0 0 0 0 0 -2.4897 5.6206 -5.2651 H 0 0 0 0 0 0 -0.7930 6.0072 -4.9896 H 0 0 0 0 0 0 -1.2182 4.5734 -5.9132 H 0 0 0 0 0 0 -0.4236 5.8580 -2.6758 H 0 0 0 0 0 0 -0.3930 4.5662 -0.5554 H 0 0 0 0 0 0 -2.6166 1.3999 -2.4262 H 0 0 0 0 0 0 -0.8261 -0.2029 0.3545 H 0 0 0 0 0 0 0.9456 0.9459 -1.5173 H 0 0 0 0 0 0 1.2336 1.2125 0.0861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03885830 > 14.7362 > 0.000106605 > 1 > 14_R_11_15_22 > 14_R_11_15_22 > ZINC03885830-344 $$$$ ZINC03886653 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -4.8617 5.0700 0.1598 C 0 0 0 0 0 0 -4.8253 3.6528 0.2538 O 0 0 0 0 0 0 -3.6029 3.0165 0.1537 C 0 0 0 0 0 0 -2.3670 3.7130 0.1219 C 0 0 0 0 0 0 -1.1482 3.0136 0.0287 C 0 0 0 0 0 0 -1.1395 1.6080 -0.0318 C 0 0 0 0 0 0 -2.3538 0.9011 -0.0010 C 0 0 0 0 0 0 -3.5730 1.6003 0.0874 C 0 0 0 0 0 0 -5.0850 0.6311 0.1267 S 0 0 0 0 0 0 -5.9147 0.9970 -1.0286 O 0 0 0 0 0 0 -4.7631 -0.7760 0.4027 O 0 0 0 0 0 0 -5.8994 1.2162 1.4990 N 0 0 0 0 0 0 0.0230 0.9481 -0.1181 N 0 0 0 0 0 0 -4.3509 5.5387 1.0020 H 0 0 0 0 0 0 -4.4199 5.4211 -0.7739 H 0 0 0 0 0 0 -5.8989 5.4046 0.1778 H 0 0 0 0 0 0 -2.3219 4.7896 0.1719 H 0 0 0 0 0 0 -0.2217 3.5691 0.0067 H 0 0 0 0 0 0 -2.3688 -0.1780 -0.0462 H 0 0 0 0 0 0 -6.1456 2.1875 1.3127 H 0 0 0 0 0 0 -6.7345 0.6523 1.6336 H 0 0 0 0 0 0 0.0610 -0.0617 -0.1497 H 0 0 0 0 0 0 0.9123 1.4271 -0.1324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 M END > ZINC03886653 > -10.9182 > 7.55628e-05 > 1 > ZINC03886653-345 $$$$ ZINC03887461 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.5246 0.0096 -1.7432 C 0 0 0 0 0 0 0.1750 -0.3494 -0.4179 C 0 0 2 0 0 0 1.1168 -0.8645 -0.6069 H 0 0 0 0 0 0 -0.6716 -1.3400 0.3992 C 0 0 0 0 0 0 -1.1413 -2.3484 -0.1290 O 0 0 0 0 0 0 -0.8597 -1.0579 1.6948 N 0 0 0 0 0 0 -1.5988 -1.9072 2.5182 N 0 0 0 0 0 0 0.3846 0.8307 0.3645 O 0 0 0 0 0 0 1.4299 1.6803 0.0675 C 0 0 0 0 0 0 2.3844 1.4651 -0.9572 C 0 0 0 0 0 0 3.4211 2.3940 -1.1783 C 0 0 0 0 0 0 3.5289 3.5575 -0.3811 C 0 0 0 0 0 0 2.5765 3.7689 0.6397 C 0 0 0 0 0 0 1.5414 2.8398 0.8586 C 0 0 0 0 0 0 4.6125 4.5623 -0.5859 C 0 0 0 0 0 0 4.7296 5.5810 0.0929 O 0 0 0 0 0 0 5.6228 4.3031 -1.6980 C 0 0 0 0 0 0 -1.4963 0.4686 -1.5590 H 0 0 0 0 0 0 0.0612 0.7089 -2.3376 H 0 0 0 0 0 0 -0.6899 -0.8793 -2.3533 H 0 0 0 0 0 0 -0.4545 -0.2125 2.0757 H 0 0 0 0 0 0 -2.5689 -1.5976 2.5276 H 0 0 0 0 0 0 -1.5879 -2.8346 2.0912 H 0 0 0 0 0 0 2.3467 0.5967 -1.5960 H 0 0 0 0 0 0 4.1268 2.1927 -1.9703 H 0 0 0 0 0 0 2.6360 4.6508 1.2630 H 0 0 0 0 0 0 0.8225 3.0216 1.6442 H 0 0 0 0 0 0 5.1200 4.2497 -2.6630 H 0 0 0 0 0 0 6.3529 5.1114 -1.7355 H 0 0 0 0 0 0 6.1540 3.3690 -1.5182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03887461 > 2_R_8_4_1_3 > 14.4839 > 0.00016584 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03887461-346 $$$$ ZINC03888431 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.7281 4.5243 0.3897 C 0 0 0 0 0 0 4.3553 4.8869 0.3941 O 0 0 0 0 0 0 3.4189 3.8825 0.2859 C 0 0 0 0 0 0 2.0651 4.2705 0.2814 C 0 0 0 0 0 0 1.0390 3.3126 0.1742 C 0 0 0 0 0 0 1.3531 1.9435 0.0636 C 0 0 0 0 0 0 2.7069 1.5464 0.0761 C 0 0 0 0 0 0 3.7327 2.5052 0.1831 C 0 0 0 0 0 0 0.3494 1.0495 -0.0203 N 0 0 0 0 0 0 0.1604 -0.1107 -0.6806 C 0 0 0 0 0 0 -1.0791 -0.8272 -0.7046 C 0 0 0 0 0 0 -0.7877 -1.9123 -1.4927 C 0 0 0 0 0 0 0.5281 -1.7945 -1.8778 N 0 0 0 0 0 0 1.0358 -2.4384 -2.4669 H 0 0 0 0 0 0 1.1180 -0.6909 -1.3855 N 0 0 0 0 0 0 -1.5389 -3.0024 -1.9217 N 0 0 0 0 0 0 -2.3103 -0.5058 -0.0757 C 0 0 0 0 0 0 -3.3147 -0.2416 0.4374 N 0 0 0 0 0 0 5.9726 3.8789 1.2345 H 0 0 0 0 0 0 6.0056 4.0251 -0.5397 H 0 0 0 0 0 0 6.3379 5.4236 0.4752 H 0 0 0 0 0 0 1.8127 5.3174 0.3605 H 0 0 0 0 0 0 0.0118 3.6455 0.1712 H 0 0 0 0 0 0 2.9706 0.5016 0.0056 H 0 0 0 0 0 0 4.7523 2.1538 0.1849 H 0 0 0 0 0 0 -0.5072 1.4086 0.3721 H 0 0 0 0 0 0 -1.2002 -3.7477 -2.5126 H 0 0 0 0 0 0 -2.5084 -3.1162 -1.6548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 3 0 0 0 M END > ZINC03888431 > 9.23561 > 0.000101854 > 1 > ZINC03888431-347 $$$$ ZINC03888431 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.7374 4.3685 0.2581 C 0 0 0 0 0 0 4.3945 4.7687 0.0269 O 0 0 0 0 0 0 3.4063 3.8139 0.1160 C 0 0 0 0 0 0 2.0830 4.2448 -0.1034 C 0 0 0 0 0 0 1.0069 3.3401 -0.0329 C 0 0 0 0 0 0 1.2459 1.9826 0.2515 C 0 0 0 0 0 0 2.5647 1.5411 0.4821 C 0 0 0 0 0 0 3.6395 2.4482 0.4130 C 0 0 0 0 0 0 0.2149 1.1235 0.3190 N 0 0 0 0 0 0 -0.0218 0.0173 -0.5041 C 0 0 0 0 0 0 -1.0855 -0.8429 -0.6130 C 0 0 0 0 0 0 -0.6590 -1.7309 -1.6503 C 0 0 0 0 0 0 0.5300 -1.4625 -2.1457 N 0 0 0 0 0 0 1.7973 0.0748 -1.6009 H 0 0 0 0 0 0 0.9126 -0.3842 -1.4364 N 0 0 0 0 0 0 -1.3540 -2.7648 -2.1315 N 0 0 0 0 0 0 -2.2953 -0.8359 0.1288 C 0 0 0 0 0 0 -3.2826 -0.8270 0.7352 N 0 0 0 0 0 0 5.8679 3.9740 1.2667 H 0 0 0 0 0 0 6.0617 3.6217 -0.4679 H 0 0 0 0 0 0 6.3929 5.2332 0.1558 H 0 0 0 0 0 0 1.8935 5.2842 -0.3279 H 0 0 0 0 0 0 0.0032 3.6991 -0.2087 H 0 0 0 0 0 0 2.7596 0.5065 0.7262 H 0 0 0 0 0 0 4.6335 2.0715 0.5980 H 0 0 0 0 0 0 -0.5908 1.4660 0.8265 H 0 0 0 0 0 0 -0.9583 -3.3305 -2.8674 H 0 0 0 0 0 0 -2.2678 -3.0194 -1.7875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 3 0 0 0 M END > ZINC03888431 > 1.61378 > 6.21433e-05 > 1 > ZINC03888431-348 $$$$ ZINC03888431 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.7374 4.3685 0.2581 C 0 0 0 0 0 0 4.3945 4.7687 0.0269 O 0 0 0 0 0 0 3.4063 3.8139 0.1160 C 0 0 0 0 0 0 2.0830 4.2448 -0.1034 C 0 0 0 0 0 0 1.0069 3.3401 -0.0329 C 0 0 0 0 0 0 1.2459 1.9826 0.2515 C 0 0 0 0 0 0 2.5647 1.5411 0.4821 C 0 0 0 0 0 0 3.6395 2.4482 0.4130 C 0 0 0 0 0 0 0.2149 1.1235 0.3190 N 0 0 0 0 0 0 -0.0218 0.0173 -0.5041 C 0 0 0 0 0 0 -1.0855 -0.8429 -0.6130 C 0 0 0 0 0 0 -0.6590 -1.7309 -1.6503 C 0 0 0 0 0 0 0.5300 -1.4625 -2.1457 N 0 0 0 0 0 0 1.7973 0.0748 -1.6009 H 0 0 0 0 0 0 0.9126 -0.3842 -1.4364 N 0 0 0 0 0 0 -1.3540 -2.7648 -2.1315 N 0 0 0 0 0 0 -2.2953 -0.8359 0.1288 C 0 0 0 0 0 0 -3.2826 -0.8270 0.7352 N 0 0 0 0 0 0 5.8679 3.9740 1.2667 H 0 0 0 0 0 0 6.0617 3.6217 -0.4679 H 0 0 0 0 0 0 6.3929 5.2332 0.1558 H 0 0 0 0 0 0 1.8935 5.2842 -0.3279 H 0 0 0 0 0 0 0.0032 3.6991 -0.2087 H 0 0 0 0 0 0 2.7596 0.5065 0.7262 H 0 0 0 0 0 0 4.6335 2.0715 0.5980 H 0 0 0 0 0 0 -0.5908 1.4660 0.8265 H 0 0 0 0 0 0 -0.9583 -3.3305 -2.8674 H 0 0 0 0 0 0 -2.2678 -3.0194 -1.7875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 3 0 0 0 M END > ZINC03888431 > 1.61378 > 6.21433e-05 > 1 > ZINC03888431-349 $$$$ ZINC03888663 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.6963 5.7838 7.4797 C 0 0 0 0 0 0 -3.8356 4.5002 6.6557 C 0 0 0 0 0 0 -2.8257 4.4386 5.5050 C 0 0 0 0 0 0 -2.9725 3.2124 4.7404 N 0 0 0 0 0 0 -2.2491 2.8225 3.6750 C 0 0 0 0 0 0 -1.1779 3.5937 3.1715 C 0 0 0 0 0 0 -0.4809 3.1661 2.0239 C 0 0 0 0 0 0 -0.8582 1.9673 1.3889 C 0 0 0 0 0 0 -1.9182 1.1874 1.8857 C 0 0 0 0 0 0 -2.6073 1.6101 3.0377 C 0 0 0 0 0 0 -3.5934 0.8563 3.5550 N 0 0 0 0 0 0 -0.0058 1.4223 -0.0832 S 0 0 0 0 0 0 0.5619 0.0884 0.1474 O 0 0 0 0 0 0 0.8167 2.5288 -0.5887 O 0 0 0 0 0 0 -1.2705 1.2277 -1.2009 N 0 0 0 0 0 0 -2.7024 5.8626 7.9212 H 0 0 0 0 0 0 -3.8610 6.6681 6.8633 H 0 0 0 0 0 0 -4.4230 5.8053 8.2922 H 0 0 0 0 0 0 -4.8511 4.4374 6.2624 H 0 0 0 0 0 0 -3.7004 3.6385 7.3111 H 0 0 0 0 0 0 -1.8099 4.4952 5.8999 H 0 0 0 0 0 0 -2.9622 5.2942 4.8413 H 0 0 0 0 0 0 -3.8796 2.7652 4.7596 H 0 0 0 0 0 0 -0.8891 4.5185 3.6473 H 0 0 0 0 0 0 0.3355 3.7518 1.6272 H 0 0 0 0 0 0 -2.1756 0.2707 1.3758 H 0 0 0 0 0 0 -3.6596 -0.0942 3.2227 H 0 0 0 0 0 0 -3.6510 0.9197 4.5619 H 0 0 0 0 0 0 -1.5766 2.1479 -1.5086 H 0 0 0 0 0 0 -0.9153 0.6882 -1.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 M END > ZINC03888663 > -51.8125 > 4.53933e-05 > 1 > ZINC03888663-350 $$$$ ZINC03888664 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -2.0622 3.8662 5.8787 C 0 0 0 0 0 0 -2.8267 3.3124 4.7676 N 0 0 0 0 0 0 -4.2450 3.6585 4.7822 C 0 0 0 0 0 0 -2.2215 2.8052 3.6643 C 0 0 0 0 0 0 -1.1029 3.4695 3.1110 C 0 0 0 0 0 0 -0.4661 2.9630 1.9611 C 0 0 0 0 0 0 -0.9433 1.7814 1.3666 C 0 0 0 0 0 0 -2.0464 1.0968 1.9072 C 0 0 0 0 0 0 -2.6833 1.6057 3.0548 C 0 0 0 0 0 0 -3.7062 0.9298 3.5979 N 0 0 0 0 0 0 -0.1344 1.1562 -0.0985 S 0 0 0 0 0 0 -0.7719 -0.1067 -0.4925 O 0 0 0 0 0 0 1.3210 1.2618 0.0628 O 0 0 0 0 0 0 -0.5783 2.2945 -1.2777 N 0 0 0 0 0 0 -1.8620 4.9265 5.7197 H 0 0 0 0 0 0 -2.6085 3.7600 6.8170 H 0 0 0 0 0 0 -1.1076 3.3501 5.9924 H 0 0 0 0 0 0 -4.7000 3.5200 3.7997 H 0 0 0 0 0 0 -4.7858 3.0369 5.4965 H 0 0 0 0 0 0 -4.3874 4.7024 5.0646 H 0 0 0 0 0 0 -0.7357 4.3820 3.5555 H 0 0 0 0 0 0 0.3839 3.4703 1.5280 H 0 0 0 0 0 0 -2.3902 0.1871 1.4376 H 0 0 0 0 0 0 -3.6746 -0.0768 3.5530 H 0 0 0 0 0 0 -3.9110 1.2912 4.5221 H 0 0 0 0 0 0 -1.5512 2.1378 -1.5305 H 0 0 0 0 0 0 0.0264 2.1632 -2.0855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 18 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 M END > ZINC03888664 > -30.8048 > 7.46834e-05 > 1 > ZINC03888664-351 $$$$ ZINC03889101 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.4782 3.6886 -1.5303 C 0 0 0 0 0 0 -3.6891 3.2039 -1.0034 C 0 0 0 0 0 0 -3.6918 2.0506 -0.1968 C 0 0 0 0 0 0 -2.4882 1.3789 0.0935 C 0 0 0 0 0 0 -1.2622 1.8643 -0.4301 C 0 0 0 0 0 0 -1.2725 3.0183 -1.2486 C 0 0 0 0 0 0 0.0092 1.1594 -0.1640 C 0 0 0 0 0 0 1.0890 1.6915 0.2976 N 0 0 0 0 0 0 1.0902 3.0003 0.6696 N 0 0 0 0 0 0 2.1484 3.6824 1.1310 C 0 0 0 0 0 0 3.2682 3.1921 1.2880 O 0 0 0 0 0 0 1.8417 5.1283 1.4466 C 0 0 0 0 0 0 2.7821 5.9792 1.9634 N 0 0 0 0 0 0 2.0567 7.0745 2.0563 C 0 0 0 0 0 0 0.7992 6.9265 1.6406 N 0 0 0 0 0 0 0.0681 7.6224 1.6206 H 0 0 0 0 0 0 0.6256 5.6490 1.2283 N 0 0 0 0 0 0 2.5204 8.2776 2.5329 N 0 0 0 0 0 0 -2.5489 0.2738 0.8973 O 0 0 0 0 0 0 -2.4746 4.5694 -2.1569 H 0 0 0 0 0 0 -4.6177 3.7125 -1.2197 H 0 0 0 0 0 0 -4.6235 1.6796 0.2060 H 0 0 0 0 0 0 -0.3514 3.3887 -1.6768 H 0 0 0 0 0 0 0.0251 0.0888 -0.3716 H 0 0 0 0 0 0 0.2236 3.5171 0.5934 H 0 0 0 0 0 0 3.4808 8.3396 2.8394 H 0 0 0 0 0 0 1.9585 9.1101 2.6064 H 0 0 0 0 0 0 -1.7072 -0.0465 1.1857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC03889101 > 26.1139 > 9.25445e-05 > 1 > ZINC03889101-352 $$$$ ZINC03889147 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.5590 0.1250 2.2351 C 0 0 0 0 0 0 0.7003 1.2111 2.8517 C 0 0 0 0 0 0 -0.6534 1.3368 2.4880 C 0 0 0 0 0 0 -1.4439 2.3528 3.0549 C 0 0 0 0 0 0 -0.8923 3.2528 3.9973 C 0 0 0 0 0 0 0.4727 3.1312 4.3539 C 0 0 0 0 0 0 1.2586 2.1088 3.7818 C 0 0 0 0 0 0 1.1227 4.0895 5.3411 C 0 0 0 0 0 0 -1.6378 4.2181 4.5875 N 0 0 0 0 0 0 -2.9665 4.3467 4.4868 N 0 0 0 0 0 0 -3.7650 3.5422 5.1125 C 0 0 0 0 0 0 -5.2052 3.5812 5.0341 C 0 0 0 0 0 0 -5.7976 2.6877 5.7402 N 0 0 0 0 0 0 -4.7784 1.9771 6.3540 N 0 0 0 0 0 0 -3.5537 2.4443 6.0162 C 0 0 0 0 0 0 -5.7997 4.5370 4.2359 N 0 0 0 0 0 0 1.5927 -0.7490 2.8859 H 0 0 0 0 0 0 2.5798 0.4773 2.0819 H 0 0 0 0 0 0 1.1664 -0.1850 1.2658 H 0 0 0 0 0 0 -1.0863 0.6635 1.7613 H 0 0 0 0 0 0 -2.4720 2.4389 2.7354 H 0 0 0 0 0 0 2.3030 2.0155 4.0465 H 0 0 0 0 0 0 1.1567 5.0968 4.9245 H 0 0 0 0 0 0 0.5724 4.1209 6.2815 H 0 0 0 0 0 0 2.1478 3.7931 5.5675 H 0 0 0 0 0 0 -1.0974 5.0809 4.5964 H 0 0 0 0 0 0 -4.9967 1.2109 6.9765 H 0 0 0 0 0 0 -2.1780 1.2288 7.0309 H 0 0 0 0 0 0 -5.2669 5.2146 3.7036 H 0 0 0 0 0 0 -6.7984 4.6424 4.1207 H 0 0 0 0 0 0 -2.3471 2.0117 6.4198 N 0 3 0 0 0 0 -1.5715 2.5133 5.9876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 31 2 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03889147 > 78.2253 > 0.000115306 > 1 > ZINC03889147-353 $$$$ ZINC03889485 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.3301 -2.7081 -0.5125 C 0 0 0 0 0 0 2.4041 -3.3210 0.1581 C 0 0 0 0 0 0 3.4172 -2.5300 0.7313 C 0 0 0 0 0 0 3.3612 -1.1251 0.6458 C 0 0 0 0 0 0 2.2776 -0.4992 -0.0230 C 0 0 0 0 0 0 1.2714 -1.3046 -0.6068 C 0 0 0 0 0 0 2.2089 0.9718 -0.1463 C 0 0 0 0 0 0 1.2056 1.7131 0.1811 N 0 0 0 0 0 0 0.1173 1.1518 0.7714 N 0 0 0 0 0 0 -0.9950 1.8156 1.1277 C 0 0 0 0 0 0 -1.1345 3.0307 0.9703 O 0 0 0 0 0 0 -2.0465 0.9411 1.7365 C 0 0 0 0 0 0 -3.3098 1.3365 2.2813 C 0 0 0 0 0 0 -3.9749 0.3025 2.7226 N 0 0 0 0 0 0 -3.1383 -0.7907 2.4644 O 0 0 0 0 0 0 -1.9490 -0.3673 1.8515 N 0 0 0 0 0 0 -3.8510 2.6250 2.3753 N 0 0 0 0 0 0 4.3642 -0.4068 1.2366 O 0 0 0 0 0 0 0.5557 -3.3149 -0.9606 H 0 0 0 0 0 0 2.4551 -4.3981 0.2308 H 0 0 0 0 0 0 4.2417 -3.0038 1.2447 H 0 0 0 0 0 0 0.4521 -0.8475 -1.1440 H 0 0 0 0 0 0 3.0949 1.4695 -0.5421 H 0 0 0 0 0 0 0.1545 0.1563 0.9465 H 0 0 0 0 0 0 -3.3503 3.4229 2.0032 H 0 0 0 0 0 0 -4.7728 2.7778 2.7543 H 0 0 0 0 0 0 4.2106 0.5251 1.2769 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC03889485 > 45.5278 > 5.79615e-05 > 1 > ZINC03889485-354 $$$$ ZINC03889605 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.7278 6.1975 0.0369 C 0 0 0 0 0 0 3.9691 4.8013 0.0582 C 0 0 0 0 0 0 5.2573 4.2782 -0.2323 C 0 0 0 0 0 0 6.2791 5.2081 -0.5063 C 0 0 0 0 0 0 6.0420 6.5683 -0.5248 C 0 0 0 0 0 0 4.7711 7.1018 -0.2614 C 0 0 0 0 0 0 7.1887 7.2292 -0.8233 O 0 0 0 0 0 0 8.1694 6.2400 -0.9964 C 0 0 0 0 0 0 7.5879 4.9780 -0.7931 O 0 0 0 0 0 0 5.5675 2.8341 -0.2162 C 0 0 0 0 0 0 4.8283 1.8779 -0.6694 N 0 0 0 0 0 0 3.6893 2.1648 -1.3503 N 0 0 0 0 0 0 2.8098 1.2666 -1.8076 C 0 0 0 0 0 0 2.9077 0.0433 -1.6983 O 0 0 0 0 0 0 1.6454 1.8958 -2.4842 C 0 0 0 0 0 0 0.6821 1.1325 -2.9992 N 0 0 0 0 0 0 0.6604 0.1213 -2.9785 H 0 0 0 0 0 0 -0.2704 1.9176 -3.5516 N 0 0 0 0 0 0 0.2161 3.1265 -3.3104 C 0 0 0 0 0 0 1.4050 3.1974 -2.6553 N 0 0 0 0 0 0 -0.4383 4.2809 -3.7050 N 0 0 0 0 0 0 2.7392 6.5745 0.2573 H 0 0 0 0 0 0 3.1560 4.1381 0.3171 H 0 0 0 0 0 0 4.6029 8.1688 -0.2795 H 0 0 0 0 0 0 8.5740 6.2987 -2.0078 H 0 0 0 0 0 0 8.9753 6.3933 -0.2774 H 0 0 0 0 0 0 6.5302 2.5562 0.2147 H 0 0 0 0 0 0 3.4806 3.1394 -1.5275 H 0 0 0 0 0 0 0.0873 5.1390 -3.7039 H 0 0 0 0 0 0 -1.1940 4.1778 -4.3629 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03889605 > -10.0726 > 5.05334e-05 > 1 > ZINC03889605-355 $$$$ ZINC03889627 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.1931 7.2211 -0.4047 C 0 0 0 0 0 0 -4.7950 6.6375 -0.3784 C 0 0 0 0 0 0 -3.6959 7.4133 -0.7976 C 0 0 0 0 0 0 -2.3963 6.8713 -0.7749 C 0 0 0 0 0 0 -2.1830 5.5473 -0.3386 C 0 0 0 0 0 0 -3.2876 4.7727 0.0829 C 0 0 0 0 0 0 -4.5871 5.3150 0.0612 C 0 0 0 0 0 0 -0.9246 5.0606 -0.3204 N 0 0 0 0 0 0 -0.6377 3.7581 -0.3804 N 0 0 0 0 0 0 0.5508 3.2944 -0.1535 C 0 0 0 0 0 0 1.7461 3.9039 0.4173 C 0 0 0 0 0 0 2.7607 3.1185 0.4633 N 0 0 0 0 0 0 2.3126 1.9090 -0.0402 N 0 0 0 0 0 0 1.0092 1.9598 -0.4003 C 0 0 0 0 0 0 1.7072 5.2017 0.8855 N 0 0 0 0 0 0 -6.6619 7.0347 -1.3713 H 0 0 0 0 0 0 -6.8177 6.7761 0.3706 H 0 0 0 0 0 0 -6.1701 8.2985 -0.2374 H 0 0 0 0 0 0 -3.8462 8.4278 -1.1388 H 0 0 0 0 0 0 -1.5728 7.4883 -1.1027 H 0 0 0 0 0 0 -3.1512 3.7608 0.4325 H 0 0 0 0 0 0 -5.4233 4.7125 0.3858 H 0 0 0 0 0 0 -0.2306 5.7388 -0.6154 H 0 0 0 0 0 0 2.9408 1.1183 -0.0968 H 0 0 0 0 0 0 0.5381 0.0505 -1.0991 H 0 0 0 0 0 0 0.8235 5.6583 1.0829 H 0 0 0 0 0 0 2.4868 5.6476 1.3510 H 0 0 0 0 0 0 0.2271 0.9924 -0.9155 N 0 3 0 0 0 0 -0.7296 1.2555 -1.1310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 28 2 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC03889627 > 87.8713 > 9.1443e-05 > 1 > ZINC03889627-356 $$$$ ZINC03889630 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -7.6315 6.7526 -0.9187 C 0 0 0 0 0 0 -6.4774 6.0351 -0.2478 C 0 0 0 0 0 0 -6.7282 5.0273 0.7039 C 0 0 0 0 0 0 -5.6569 4.3710 1.3391 C 0 0 0 0 0 0 -4.3242 4.7105 1.0279 C 0 0 0 0 0 0 -4.0771 5.7308 0.0788 C 0 0 0 0 0 0 -5.1488 6.3881 -0.5550 C 0 0 0 0 0 0 -3.3326 4.0254 1.6452 N 0 0 0 0 0 0 -2.0249 4.2259 1.4447 N 0 0 0 0 0 0 -1.4273 3.7197 0.4141 C 0 0 0 0 0 0 -0.0327 3.9019 0.0922 C 0 0 0 0 0 0 0.3442 3.3056 -0.9803 N 0 0 0 0 0 0 -0.7905 2.6696 -1.4590 N 0 0 0 0 0 0 -1.8679 2.8832 -0.6678 C 0 0 0 0 0 0 0.7456 4.6734 0.9307 N 0 0 0 0 0 0 -7.9294 7.6202 -0.3289 H 0 0 0 0 0 0 -7.3544 7.0969 -1.9157 H 0 0 0 0 0 0 -8.4963 6.0959 -1.0196 H 0 0 0 0 0 0 -7.7452 4.7611 0.9573 H 0 0 0 0 0 0 -5.8795 3.6048 2.0686 H 0 0 0 0 0 0 -3.0716 6.0420 -0.1619 H 0 0 0 0 0 0 -4.9479 7.1756 -1.2680 H 0 0 0 0 0 0 -3.6148 3.8564 2.6095 H 0 0 0 0 0 0 -0.7458 2.1205 -2.3068 H 0 0 0 0 0 0 -3.4586 1.8527 -1.5675 H 0 0 0 0 0 0 1.7300 4.8540 0.7883 H 0 0 0 0 0 0 0.3799 5.1160 1.7654 H 0 0 0 0 0 0 -3.1238 2.4272 -0.8104 N 0 3 0 0 0 0 -3.7571 2.7555 -0.0822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 28 2 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC03889630 > 83.2988 > 7.31386e-05 > 1 > ZINC03889630-357 $$$$ ZINC03890066 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.3807 -2.6615 -0.5764 C 0 0 0 0 0 0 1.3142 -1.2563 -0.6339 C 0 0 0 0 0 0 2.3171 -0.4585 -0.0342 C 0 0 0 0 0 0 3.4081 -1.0929 0.6138 C 0 0 0 0 0 0 3.4720 -2.5003 0.6621 C 0 0 0 0 0 0 2.4620 -3.2850 0.0737 C 0 0 0 0 0 0 2.5399 -4.6450 0.1360 O 0 0 0 0 0 0 4.4088 -0.3791 1.2173 O 0 0 0 0 0 0 2.2385 1.0151 -0.1212 C 0 0 0 0 0 0 1.2278 1.7419 0.2155 N 0 0 0 0 0 0 0.1393 1.1620 0.7869 N 0 0 0 0 0 0 -0.9850 1.8084 1.1373 C 0 0 0 0 0 0 -1.1352 3.0244 0.9984 O 0 0 0 0 0 0 -2.0354 0.9119 1.7152 C 0 0 0 0 0 0 -3.3032 1.2849 2.2650 C 0 0 0 0 0 0 -3.9657 0.2349 2.6710 N 0 0 0 0 0 0 -3.1228 -0.8462 2.3840 O 0 0 0 0 0 0 -1.9324 -0.3990 1.7901 N 0 0 0 0 0 0 -3.8509 2.5675 2.3950 N 0 0 0 0 0 0 0.6019 -3.2493 -1.0404 H 0 0 0 0 0 0 0.4902 -0.7912 -1.1565 H 0 0 0 0 0 0 4.3013 -2.9826 1.1595 H 0 0 0 0 0 0 1.8200 -5.1003 -0.2728 H 0 0 0 0 0 0 4.2505 0.5503 1.2869 H 0 0 0 0 0 0 3.1242 1.5285 -0.4976 H 0 0 0 0 0 0 0.1839 0.1650 0.9497 H 0 0 0 0 0 0 -3.3542 3.3784 2.0465 H 0 0 0 0 0 0 -4.7761 2.7042 2.7719 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC03890066 > 46.4179 > 9.72052e-05 > 1 > ZINC03890066-358 $$$$ ZINC03890399 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.1991 6.3827 -0.2660 C 0 0 0 0 0 0 -6.0577 7.1423 -0.6374 O 0 0 0 0 0 0 -4.8189 6.5502 -0.5391 C 0 0 0 0 0 0 -3.7090 7.3354 -0.9050 C 0 0 0 0 0 0 -2.4021 6.8171 -0.8366 C 0 0 0 0 0 0 -2.1847 5.4946 -0.4026 C 0 0 0 0 0 0 -3.2925 4.7013 -0.0303 C 0 0 0 0 0 0 -4.5995 5.2225 -0.0980 C 0 0 0 0 0 0 -0.9207 5.0277 -0.3391 N 0 0 0 0 0 0 -0.6094 3.7309 -0.4010 N 0 0 0 0 0 0 0.5807 3.2871 -0.1430 C 0 0 0 0 0 0 1.7467 3.9135 0.4692 C 0 0 0 0 0 0 2.7747 3.1474 0.5376 N 0 0 0 0 0 0 2.3658 1.9349 0.0089 N 0 0 0 0 0 0 1.0730 1.9641 -0.3896 C 0 0 0 0 0 0 1.6700 5.2054 0.9491 N 0 0 0 0 0 0 -8.0939 6.9912 -0.3970 H 0 0 0 0 0 0 -7.3095 5.4963 -0.8920 H 0 0 0 0 0 0 -7.1554 6.0833 0.7820 H 0 0 0 0 0 0 -3.8675 8.3497 -1.2422 H 0 0 0 0 0 0 -1.5783 7.4517 -1.1277 H 0 0 0 0 0 0 -3.1534 3.6893 0.3177 H 0 0 0 0 0 0 -5.4184 4.5846 0.1966 H 0 0 0 0 0 0 -0.2257 5.7197 -0.5985 H 0 0 0 0 0 0 3.0113 1.1575 -0.0374 H 0 0 0 0 0 0 0.6640 0.0540 -1.1234 H 0 0 0 0 0 0 0.7738 5.6441 1.1292 H 0 0 0 0 0 0 2.4292 5.6608 1.4388 H 0 0 0 0 0 0 0.3271 0.9869 -0.9388 N 0 3 0 0 0 0 -0.6274 1.2322 -1.1827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 29 2 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03890399 > 87.9082 > 0.000102978 > 1 > ZINC03890399-359 $$$$ ZINC03890400 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.3358 8.0763 -1.1591 C 0 0 0 0 0 0 -7.5519 6.8631 -0.4519 O 0 0 0 0 0 0 -6.4575 6.1883 0.0380 C 0 0 0 0 0 0 -6.7135 5.0583 0.8373 C 0 0 0 0 0 0 -5.6579 4.3036 1.3817 C 0 0 0 0 0 0 -4.3201 4.6624 1.1255 C 0 0 0 0 0 0 -4.0553 5.7995 0.3273 C 0 0 0 0 0 0 -5.1136 6.5567 -0.2116 C 0 0 0 0 0 0 -3.3412 3.8862 1.6470 N 0 0 0 0 0 0 -2.0317 4.0986 1.4760 N 0 0 0 0 0 0 -1.4311 3.6886 0.4052 C 0 0 0 0 0 0 -0.0340 3.8922 0.1083 C 0 0 0 0 0 0 0.3448 3.3979 -1.0143 N 0 0 0 0 0 0 -0.7907 2.8163 -1.5559 N 0 0 0 0 0 0 -1.8707 2.9602 -0.7526 C 0 0 0 0 0 0 0.7448 4.5759 1.0195 N 0 0 0 0 0 0 -6.8066 8.8075 -0.5465 H 0 0 0 0 0 0 -6.7797 7.9066 -2.0819 H 0 0 0 0 0 0 -8.2982 8.5104 -1.4307 H 0 0 0 0 0 0 -7.7371 4.7756 1.0398 H 0 0 0 0 0 0 -5.8983 3.4472 1.9959 H 0 0 0 0 0 0 -3.0439 6.1233 0.1319 H 0 0 0 0 0 0 -4.8702 7.4223 -0.8090 H 0 0 0 0 0 0 -3.6272 3.5995 2.5823 H 0 0 0 0 0 0 -0.7444 2.3487 -2.4514 H 0 0 0 0 0 0 -3.4607 2.0206 -1.7480 H 0 0 0 0 0 0 1.7316 4.7604 0.8998 H 0 0 0 0 0 0 0.3796 4.9362 1.8931 H 0 0 0 0 0 0 -3.1283 2.5261 -0.9419 N 0 3 0 0 0 0 -3.7614 2.7793 -0.1845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 29 2 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03890400 > 83.9787 > 9.50935e-05 > 1 > ZINC03890400-360 $$$$ ZINC03890404 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 0.4463 3.9861 0.2373 C 0 0 0 0 0 0 1.6086 3.1950 0.4381 O 0 0 0 0 0 0 1.4714 1.8221 0.4052 C 0 0 0 0 0 0 0.2510 1.1384 0.1790 C 0 0 0 0 0 0 0.1972 -0.2735 0.1620 C 0 0 0 0 0 0 1.3896 -1.0050 0.3702 C 0 0 0 0 0 0 2.6064 -0.3356 0.5959 C 0 0 0 0 0 0 2.6412 1.0685 0.6117 C 0 0 0 0 0 0 3.8109 1.7278 0.8295 O 0 0 0 0 0 0 -1.1061 -0.9113 -0.1077 C 0 0 0 0 0 0 -1.3593 -2.1004 -0.7008 C 0 0 0 0 0 0 -0.3327 -2.9411 -1.2277 C 0 0 0 0 0 0 0.4514 -3.6730 -1.6664 N 0 0 0 0 0 0 -2.7469 -2.5494 -0.8328 C 0 0 0 0 0 0 -3.7310 -1.9253 -0.4493 O 0 0 0 0 0 0 -2.9299 -3.7322 -1.4194 N 0 0 0 0 0 0 0.0100 3.8110 -0.7471 H 0 0 0 0 0 0 -0.3043 3.7944 1.0053 H 0 0 0 0 0 0 0.7141 5.0410 0.2953 H 0 0 0 0 0 0 -0.6633 1.6859 0.0103 H 0 0 0 0 0 0 1.3975 -2.0838 0.3861 H 0 0 0 0 0 0 3.5136 -0.8986 0.7600 H 0 0 0 0 0 0 3.6380 2.6592 0.8022 H 0 0 0 0 0 0 -1.9546 -0.3395 0.2444 H 0 0 0 0 0 0 -2.1650 -4.2975 -1.7597 H 0 0 0 0 0 0 -3.8826 -4.0499 -1.5143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03890404 > -9.70937 > 4.86997e-05 > 1 > ZINC03890404-361 $$$$ ZINC03890405 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 4.8649 1.1461 -1.2007 C 0 0 0 0 0 0 4.4338 2.4301 -1.6271 O 0 0 0 0 0 0 3.1205 2.7832 -1.3913 C 0 0 0 0 0 0 2.1541 1.9390 -0.7896 C 0 0 0 0 0 0 0.8301 2.3846 -0.5827 C 0 0 0 0 0 0 0.4715 3.6881 -0.9923 C 0 0 0 0 0 0 1.4224 4.5337 -1.5920 C 0 0 0 0 0 0 2.7369 4.0780 -1.7881 C 0 0 0 0 0 0 3.6675 4.8824 -2.3695 O 0 0 0 0 0 0 -0.1391 1.4591 0.0343 C 0 0 0 0 0 0 -1.0638 1.6615 1.0023 C 0 0 0 0 0 0 -1.9271 0.5774 1.3413 C 0 0 0 0 0 0 -2.6617 -0.2780 1.6059 N 0 0 0 0 0 0 -1.2237 2.9114 1.7525 C 0 0 0 0 0 0 -0.3904 3.8025 1.8590 O 0 0 0 0 0 0 -2.3866 3.0590 2.3868 N 0 0 0 0 0 0 4.3195 0.3523 -1.7128 H 0 0 0 0 0 0 5.9219 1.0241 -1.4369 H 0 0 0 0 0 0 4.7524 1.0253 -0.1223 H 0 0 0 0 0 0 2.4118 0.9405 -0.4733 H 0 0 0 0 0 0 -0.5350 4.0519 -0.8489 H 0 0 0 0 0 0 1.1453 5.5313 -1.8992 H 0 0 0 0 0 0 4.4883 4.4099 -2.4009 H 0 0 0 0 0 0 -0.1210 0.4685 -0.3974 H 0 0 0 0 0 0 -3.1188 2.3649 2.3601 H 0 0 0 0 0 0 -2.5054 3.9098 2.9158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03890405 > -3.75948 > 5.13144e-05 > 1 > ZINC03890405-362 $$$$ ZINC03890895 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.1270 -1.6281 1.3792 C 0 0 0 0 0 0 -1.9196 -0.9064 1.4475 C 0 0 0 0 0 0 -1.1697 -0.6641 0.2761 C 0 0 0 0 0 0 -1.6256 -1.1755 -0.9593 C 0 0 0 0 0 0 -2.8345 -1.8980 -1.0267 C 0 0 0 0 0 0 -3.5859 -2.1205 0.1422 C 0 0 0 0 0 0 -3.2846 -2.3863 -2.2183 O 0 0 0 0 0 0 0.0319 0.0423 0.3440 N 0 0 0 0 0 0 0.0474 1.3099 0.2206 C 0 0 0 0 0 0 1.2426 2.1068 0.2761 N 0 0 0 0 0 0 0.9683 3.3271 0.1207 C 0 0 0 0 0 0 -0.4643 3.8166 -0.0942 C 0 0 0 0 0 0 -1.4335 2.3002 -0.0494 S 0 0 0 0 0 0 -0.9208 4.7769 1.0417 C 0 0 0 0 0 0 -1.0219 4.1670 2.3230 O 0 0 0 0 0 0 -0.6319 4.5172 -1.4732 C 0 0 0 0 0 0 -0.4595 3.6593 -2.5954 O 0 0 0 0 0 0 1.9618 4.2715 0.1386 O 0 0 0 0 0 0 -3.7002 -1.8069 2.2766 H 0 0 0 0 0 0 -1.5702 -0.5357 2.4008 H 0 0 0 0 0 0 -1.0403 -1.0036 -1.8506 H 0 0 0 0 0 0 -4.5116 -2.6751 0.0904 H 0 0 0 0 0 0 -2.6967 -2.2152 -2.9375 H 0 0 0 0 0 0 -0.2421 5.6288 1.1084 H 0 0 0 0 0 0 -1.9033 5.1846 0.8017 H 0 0 0 0 0 0 -1.2793 4.8143 2.9632 H 0 0 0 0 0 0 -1.6328 4.9438 -1.5462 H 0 0 0 0 0 0 0.0651 5.3527 -1.5568 H 0 0 0 0 0 0 -0.5484 4.1604 -3.3931 H 0 0 0 0 0 0 2.7383 3.7511 0.2839 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03890895 > 43.6116 > 8.44123e-05 > 1 > ZINC03890895-363 $$$$ ZINC03891544 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.1915 -0.5578 2.2781 C 0 0 0 0 0 0 -0.1165 0.4834 2.1855 C 0 0 0 0 0 0 -0.1990 1.8150 1.6740 C 0 0 0 0 0 0 0.9812 2.3870 1.7799 N 0 0 0 0 0 0 1.8161 1.4243 2.3600 O 0 0 0 0 0 0 1.1035 0.2442 2.6023 N 0 0 0 0 0 0 -1.4132 2.4691 1.0997 C 0 0 0 0 0 0 -2.4834 1.8798 0.9429 O 0 0 0 0 0 0 -1.2240 3.7579 0.7767 N 0 0 0 0 0 0 -2.1565 4.5669 0.2080 N 0 0 0 0 0 0 -1.8485 5.7801 -0.1028 C 0 0 0 0 0 0 -0.5091 6.3952 0.0135 C 0 0 0 0 0 0 0.6131 5.7639 -0.5733 C 0 0 0 0 0 0 1.8932 6.3437 -0.4876 C 0 0 0 0 0 0 2.0620 7.5723 0.1775 C 0 0 0 0 0 0 0.9497 8.2157 0.7526 C 0 0 0 0 0 0 -0.3336 7.6371 0.6765 C 0 0 0 0 0 0 -1.3768 8.2979 1.2685 O 0 0 0 0 0 0 3.2960 8.1460 0.2670 O 0 0 0 0 0 0 -1.5744 -0.8142 1.2903 H 0 0 0 0 0 0 -0.8262 -1.4761 2.7388 H 0 0 0 0 0 0 -2.0317 -0.2018 2.8743 H 0 0 0 0 0 0 -0.3143 4.1607 0.9575 H 0 0 0 0 0 0 -2.6471 6.4207 -0.4788 H 0 0 0 0 0 0 0.4947 4.8316 -1.1073 H 0 0 0 0 0 0 2.7350 5.8410 -0.9416 H 0 0 0 0 0 0 1.0829 9.1597 1.2615 H 0 0 0 0 0 0 -2.1813 7.8047 1.3235 H 0 0 0 0 0 0 3.9925 7.6451 -0.1288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03891544 > 31.622 > 0.000126984 > 1 > ZINC03891544-364 $$$$ ZINC03891765 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.7629 8.0574 1.2096 C 0 0 0 0 0 0 1.9740 7.3967 0.8729 O 0 0 0 0 0 0 1.8996 6.0973 0.4145 C 0 0 0 0 0 0 0.6923 5.3889 0.1940 C 0 0 0 0 0 0 0.7084 4.0540 -0.2700 C 0 0 0 0 0 0 1.9520 3.4349 -0.5354 C 0 0 0 0 0 0 3.1559 4.1307 -0.3216 C 0 0 0 0 0 0 3.1231 5.4536 0.1505 C 0 0 0 0 0 0 4.2788 6.1398 0.3582 O 0 0 0 0 0 0 -0.5822 3.3603 -0.5107 C 0 0 0 0 0 0 -0.9081 2.1487 -0.3002 N 0 0 0 0 0 0 -0.0949 1.2783 0.4236 N 0 0 0 0 0 0 0.1094 -0.0057 0.0868 C 0 0 0 0 0 0 0.9022 -0.6337 0.9334 N 0 0 0 0 0 0 1.1907 0.3402 1.8678 N 0 0 0 0 0 0 0.5964 1.4645 1.5808 N 0 0 0 0 0 0 -0.4668 -0.5614 -1.0403 N 0 0 0 0 0 0 0.2245 7.5276 1.9968 H 0 0 0 0 0 0 0.9893 9.0567 1.5815 H 0 0 0 0 0 0 0.1147 8.1694 0.3395 H 0 0 0 0 0 0 -0.2624 5.8546 0.3842 H 0 0 0 0 0 0 1.9947 2.4206 -0.9056 H 0 0 0 0 0 0 4.1038 3.6513 -0.5190 H 0 0 0 0 0 0 4.0646 7.0007 0.6915 H 0 0 0 0 0 0 -1.3485 4.0081 -0.9446 H 0 0 0 0 0 0 -1.1875 -0.0446 -1.5187 H 0 0 0 0 0 0 -0.4217 -1.5585 -1.1735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03891765 > -9.02577 > 9.44024e-05 > 1 > ZINC03891765-365 $$$$ ZINC03891909 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.3017 3.0260 8.1957 C 0 0 0 0 0 0 4.4037 3.2680 6.7211 C 0 0 0 0 0 0 5.5815 3.4119 5.9296 C 0 0 0 0 0 0 5.0858 3.6078 4.6741 C 0 0 0 0 0 0 3.7122 3.5958 4.7451 N 0 0 0 0 0 0 3.0694 3.7859 3.9895 H 0 0 0 0 0 0 3.2876 3.3766 6.0060 N 0 0 0 0 0 0 5.9010 3.7994 3.4538 C 0 0 0 0 0 0 7.0720 4.1702 3.5263 O 0 0 0 0 0 0 5.2975 3.4675 2.3025 N 0 0 0 0 0 0 5.8542 3.5953 1.0704 N 0 0 0 0 0 0 5.2515 3.1063 0.0387 C 0 0 0 0 0 0 4.0493 2.2411 0.0528 C 0 0 0 0 0 0 3.9722 1.1362 0.9344 C 0 0 0 0 0 0 2.8376 0.3029 0.9510 C 0 0 0 0 0 0 1.7691 0.5595 0.0724 C 0 0 0 0 0 0 1.8420 1.6423 -0.8240 C 0 0 0 0 0 0 2.9768 2.4804 -0.8442 C 0 0 0 0 0 0 3.0148 3.5236 -1.7291 O 0 0 0 0 0 0 0.6619 -0.2358 0.0763 O 0 0 0 0 0 0 3.7687 2.0982 8.4029 H 0 0 0 0 0 0 5.2880 2.9543 8.6533 H 0 0 0 0 0 0 3.7642 3.8370 8.6869 H 0 0 0 0 0 0 6.6207 3.3770 6.2235 H 0 0 0 0 0 0 4.3720 3.0735 2.3223 H 0 0 0 0 0 0 5.6561 3.3550 -0.9433 H 0 0 0 0 0 0 4.7976 0.9107 1.5951 H 0 0 0 0 0 0 2.8035 -0.5332 1.6348 H 0 0 0 0 0 0 1.0153 1.8195 -1.4962 H 0 0 0 0 0 0 2.2563 3.5840 -2.2907 H 0 0 0 0 0 0 0.6923 -0.9508 0.6942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03891909 > 27.1536 > 0.000112207 > 1 > ZINC03891909-366 $$$$ ZINC03892106 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 4.8339 1.4516 0.1203 C 0 0 0 0 0 0 3.6114 2.1614 0.2561 O 0 0 0 0 0 0 2.4357 1.4433 0.1802 C 0 0 0 0 0 0 2.3577 0.0444 -0.0191 C 0 0 0 0 0 0 1.1038 -0.5954 -0.0794 C 0 0 0 0 0 0 -0.0942 0.1379 0.0567 C 0 0 0 0 0 0 -0.0129 1.5359 0.2504 C 0 0 0 0 0 0 1.2401 2.1729 0.3152 C 0 0 0 0 0 0 1.3202 3.5164 0.5156 O 0 0 0 0 0 0 -1.3708 -0.5943 -0.0419 C 0 0 0 0 0 0 -2.5642 -0.1510 -0.4985 C 0 0 0 0 0 0 -2.7554 1.1589 -1.0338 C 0 0 0 0 0 0 -2.9888 2.2020 -1.4810 N 0 0 0 0 0 0 -3.7179 -1.0524 -0.4684 C 0 0 0 0 0 0 -3.7002 -2.2107 -0.0641 O 0 0 0 0 0 0 -4.8672 -0.5521 -0.9216 N 0 0 0 0 0 0 5.6669 2.1501 0.2002 H 0 0 0 0 0 0 4.9521 0.7068 0.9085 H 0 0 0 0 0 0 4.9056 0.9634 -0.8526 H 0 0 0 0 0 0 3.2437 -0.5610 -0.1292 H 0 0 0 0 0 0 1.0676 -1.6641 -0.2369 H 0 0 0 0 0 0 -0.8967 2.1417 0.3784 H 0 0 0 0 0 0 2.2348 3.7648 0.5199 H 0 0 0 0 0 0 -1.3225 -1.6106 0.3265 H 0 0 0 0 0 0 -4.9507 0.3930 -1.2688 H 0 0 0 0 0 0 -5.6686 -1.1642 -0.9043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03892106 > -7.80129 > 9.73734e-05 > 1 > ZINC03892106-367 $$$$ ZINC03892107 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 3.4409 6.1977 -2.6177 C 0 0 0 0 0 0 3.7256 4.8393 -2.3172 O 0 0 0 0 0 0 2.7198 4.0791 -1.7565 C 0 0 0 0 0 0 1.4074 4.5431 -1.4986 C 0 0 0 0 0 0 0.4502 3.6852 -0.9215 C 0 0 0 0 0 0 0.7820 2.3544 -0.5829 C 0 0 0 0 0 0 2.0878 1.8932 -0.8487 C 0 0 0 0 0 0 3.0421 2.7491 -1.4281 C 0 0 0 0 0 0 4.3030 2.3050 -1.6836 O 0 0 0 0 0 0 -0.1867 1.4187 0.0197 C 0 0 0 0 0 0 -1.1014 1.5905 1.0033 C 0 0 0 0 0 0 -1.9583 0.4927 1.3138 C 0 0 0 0 0 0 -2.6923 -0.3673 1.5651 N 0 0 0 0 0 0 -1.2611 2.8147 1.7966 C 0 0 0 0 0 0 -0.4570 3.7345 1.8845 O 0 0 0 0 0 0 -2.3919 2.9049 2.4968 N 0 0 0 0 0 0 2.6471 6.2835 -3.3609 H 0 0 0 0 0 0 3.1597 6.7538 -1.7222 H 0 0 0 0 0 0 4.3318 6.6696 -3.0319 H 0 0 0 0 0 0 1.1080 5.5528 -1.7315 H 0 0 0 0 0 0 -0.5447 4.0625 -0.7368 H 0 0 0 0 0 0 2.3695 0.8795 -0.6043 H 0 0 0 0 0 0 4.7974 3.0226 -2.0565 H 0 0 0 0 0 0 -0.1744 0.4406 -0.4404 H 0 0 0 0 0 0 -3.0978 2.1832 2.4932 H 0 0 0 0 0 0 -2.5091 3.7340 3.0591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03892107 > -2.60133 > 6.52681e-05 > 1 > ZINC03892107-368 $$$$ ZINC03893344 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 4.5987 1.9387 0.0013 C 0 0 0 0 0 0 3.1860 2.5257 0.0120 C 0 0 0 0 0 0 2.2532 1.4572 -0.0574 O 0 0 0 0 0 0 0.9479 1.8167 -0.0574 C 0 0 0 0 0 0 -0.2067 1.0782 -0.1133 C 0 0 0 0 0 0 -1.2948 1.9403 -0.0821 N 0 0 0 0 0 0 -0.7570 3.1632 -0.0122 C 0 0 0 0 0 0 0.6035 3.1437 0.0081 O 0 0 0 0 0 0 -1.4524 4.4826 0.0508 C 0 0 0 0 0 0 -0.8416 5.5480 0.1504 O 0 0 0 0 0 0 -2.7839 4.3593 -0.0075 N 0 0 0 0 0 0 -3.6761 5.3783 0.0065 N 0 0 0 0 0 0 -4.8911 4.9536 0.0704 C 0 0 0 0 0 0 -5.3052 3.6453 0.2309 N 0 0 0 0 0 0 -5.9167 5.8507 -0.0072 N 0 0 0 0 0 0 4.7761 1.3662 -0.9092 H 0 0 0 0 0 0 5.3487 2.7279 0.0534 H 0 0 0 0 0 0 4.7510 1.2737 0.8515 H 0 0 0 0 0 0 3.0577 3.1983 -0.8380 H 0 0 0 0 0 0 3.0326 3.1058 0.9238 H 0 0 0 0 0 0 -0.3310 0.0064 -0.1720 H 0 0 0 0 0 0 -3.1696 3.4350 -0.1164 H 0 0 0 0 0 0 -4.7049 2.8894 0.5220 H 0 0 0 0 0 0 -6.2731 3.3646 0.2485 H 0 0 0 0 0 0 -5.7254 6.8374 -0.1151 H 0 0 0 0 0 0 -6.9013 5.6465 0.0339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC03893344 > -36.1851 > 0.000110302 > 1 > ZINC03893344-369 $$$$ ZINC03894090 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.6080 6.0724 1.9507 C 0 0 0 0 0 0 -1.4635 5.8750 0.4365 C 0 0 0 0 0 0 -0.1274 5.2098 0.0762 C 0 0 0 0 0 0 0.1203 3.8565 0.1149 C 0 0 0 0 0 0 1.4682 3.2986 -0.1808 C 0 0 0 0 0 0 2.4785 3.9653 -0.4177 O 0 0 0 0 0 0 1.6028 1.9638 -0.1789 N 0 0 0 0 0 0 0.6540 1.0657 0.0955 C 0 0 0 0 0 0 0.8792 -0.1377 0.0710 O 0 0 0 0 0 0 -0.5513 1.5496 0.4050 N 0 0 0 0 0 0 -0.9151 2.8408 0.4563 C 0 0 0 0 0 0 -2.0817 3.0655 0.7745 O 0 0 0 0 0 0 0.8461 6.1637 -0.2455 N 0 0 0 0 0 0 0.8290 7.0582 -1.2601 C 0 0 0 0 0 0 -0.1590 7.0561 -2.2720 C 0 0 0 0 0 0 -0.0949 7.9813 -3.3319 C 0 0 0 0 0 0 0.9636 8.9072 -3.3963 C 0 0 0 0 0 0 1.9583 8.9093 -2.4002 C 0 0 0 0 0 0 1.8918 7.9896 -1.3352 C 0 0 0 0 0 0 2.8333 8.0048 -0.3776 N 0 0 0 0 0 0 -2.5444 6.5780 2.1870 H 0 0 0 0 0 0 -1.6049 5.1213 2.4827 H 0 0 0 0 0 0 -0.7933 6.6804 2.3451 H 0 0 0 0 0 0 -1.5339 6.8687 -0.0046 H 0 0 0 0 0 0 -2.3127 5.3398 0.0134 H 0 0 0 0 0 0 2.5184 1.6035 -0.3960 H 0 0 0 0 0 0 -1.2670 0.8755 0.6256 H 0 0 0 0 0 0 1.8086 5.8367 -0.1671 H 0 0 0 0 0 0 -0.9663 6.3400 -2.2535 H 0 0 0 0 0 0 -0.8545 7.9738 -4.1001 H 0 0 0 0 0 0 1.0161 9.6137 -4.2120 H 0 0 0 0 0 0 2.7685 9.6206 -2.4629 H 0 0 0 0 0 0 2.5278 7.6325 0.5112 H 0 0 0 0 0 0 3.4020 8.8334 -0.2961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03894090 > -17.5577 > 9.75585e-05 > 1 > ZINC03894090-370 $$$$ ZINC03895006 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -1.1602 2.9890 -0.1347 C 0 0 0 0 0 0 -2.3460 3.7482 -0.1477 C 0 0 0 0 0 0 -3.5991 3.1106 -0.0276 C 0 0 0 0 0 0 -3.6593 1.7027 0.0888 C 0 0 0 0 0 0 -2.4699 0.9449 0.1089 C 0 0 0 0 0 0 -1.2190 1.5882 -0.0005 C 0 0 0 0 0 0 -0.0851 0.8720 0.0176 N 0 0 0 0 0 0 -4.8588 1.0970 0.1532 N 0 0 0 0 0 0 -4.7541 3.8026 -0.0037 N 0 0 0 0 0 0 -4.9180 5.2401 0.1004 C 0 0 0 0 0 0 -6.4109 5.5828 0.1034 C 0 0 0 0 0 0 -7.0312 4.8721 1.1602 O 0 0 0 0 0 0 -0.2106 3.4950 -0.2252 H 0 0 0 0 0 0 -2.2785 4.8203 -0.2423 H 0 0 0 0 0 0 -2.5188 -0.1292 0.2029 H 0 0 0 0 0 0 -0.0988 -0.1073 0.2638 H 0 0 0 0 0 0 0.8126 1.3290 0.0865 H 0 0 0 0 0 0 -4.8893 0.1198 -0.0903 H 0 0 0 0 0 0 -5.5909 1.6420 -0.2801 H 0 0 0 0 0 0 -5.4822 3.3204 0.5138 H 0 0 0 0 0 0 -4.4465 5.5933 1.0190 H 0 0 0 0 0 0 -4.4212 5.7344 -0.7355 H 0 0 0 0 0 0 -6.5554 6.6554 0.2414 H 0 0 0 0 0 0 -6.8723 5.3097 -0.8471 H 0 0 0 0 0 0 -7.9507 5.0907 1.1764 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 8 18 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 M END > ZINC03895006 > -15.8852 > 7.53044e-05 > 1 > ZINC03895006-371 $$$$ ZINC03895006 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.0480 2.8444 -0.5199 C 0 0 0 0 0 0 -2.1539 3.6779 -0.8106 C 0 0 0 0 0 0 -3.4439 3.3032 -0.3779 C 0 0 0 0 0 0 -3.6479 2.1031 0.3501 C 0 0 0 0 0 0 -2.5381 1.2699 0.6343 C 0 0 0 0 0 0 -1.2443 1.6424 0.1982 C 0 0 0 0 0 0 -4.8823 1.7533 0.7648 N 0 0 0 0 0 0 -5.0272 5.1688 0.2828 C 0 0 0 0 0 0 -6.5579 5.1531 0.3881 C 0 0 0 0 0 0 -6.9474 3.7858 0.4038 O 0 0 0 0 0 0 -0.0635 3.1397 -0.8592 H 0 0 0 0 0 0 -2.0054 4.5928 -1.3677 H 0 0 0 0 0 0 -2.6868 0.3503 1.1846 H 0 0 0 0 0 0 -0.1746 -0.1618 0.0753 H 0 0 0 0 0 0 0.7993 1.1403 0.1531 H 0 0 0 0 0 0 -5.0769 0.9063 1.2894 H 0 0 0 0 0 0 -5.6876 2.3889 0.7264 H 0 0 0 0 0 0 -4.6024 4.9312 1.2607 H 0 0 0 0 0 0 -4.6577 6.1574 0.0029 H 0 0 0 0 0 0 -6.8982 5.6662 1.2908 H 0 0 0 0 0 0 -7.0214 5.6555 -0.4643 H 0 0 0 0 0 0 -7.8924 3.7506 0.5415 H 0 0 0 0 0 0 -0.0677 0.7511 0.5001 N 0 3 0 0 0 0 0.0470 0.6101 1.4960 H 0 0 0 0 0 0 -4.6339 4.1458 -0.7080 N 0 3 0 0 0 0 -5.4568 3.5450 -0.6656 H 0 0 0 0 0 0 -4.6039 4.5355 -1.6376 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 23 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 19 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 14 23 1 0 0 0 15 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 M CHG 2 23 1 25 1 M END > ZINC03895006 > 71.2884 > 0.000128035 > 1 > ZINC03895006-372 $$$$ ZINC03895006 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.0653 2.8535 -0.5337 C 0 0 0 0 0 0 -2.1581 3.7014 -0.7958 C 0 0 0 0 0 0 -3.4475 3.2790 -0.4263 C 0 0 0 0 0 0 -3.6806 2.0346 0.1999 C 0 0 0 0 0 0 -2.5769 1.1923 0.4487 C 0 0 0 0 0 0 -1.2745 1.6028 0.0844 C 0 0 0 0 0 0 -0.2296 0.8057 0.3259 N 0 0 0 0 0 0 -4.9292 1.6562 0.5493 N 0 0 0 0 0 0 -4.9614 5.1497 0.3149 C 0 0 0 0 0 0 -6.4862 5.1912 0.4712 C 0 0 0 0 0 0 -6.9299 3.8423 0.5069 O 0 0 0 0 0 0 -0.0686 3.1674 -0.8133 H 0 0 0 0 0 0 -1.9959 4.6550 -1.2750 H 0 0 0 0 0 0 -2.7248 0.2314 0.9215 H 0 0 0 0 0 0 -0.3296 -0.1107 0.7458 H 0 0 0 0 0 0 0.7172 1.0509 0.0626 H 0 0 0 0 0 0 -5.0696 0.7931 1.0605 H 0 0 0 0 0 0 -5.6873 2.3303 0.6693 H 0 0 0 0 0 0 -4.5140 4.8710 1.2720 H 0 0 0 0 0 0 -4.5596 6.1284 0.0463 H 0 0 0 0 0 0 -6.7733 5.7179 1.3842 H 0 0 0 0 0 0 -6.9579 5.7096 -0.3663 H 0 0 0 0 0 0 -7.8651 3.8379 0.6925 H 0 0 0 0 0 0 -4.6335 4.1398 -0.7093 N 0 3 0 0 0 0 -5.4468 3.5309 -0.6545 H 0 0 0 0 0 0 -4.6116 4.5336 -1.6352 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M CHG 1 24 1 M END > ZINC03895006 > -0.780178 > 0.000117515 > 1 > ZINC03895006-373 $$$$ ZINC03895006 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.1557 3.0145 -0.0339 C 0 0 0 0 0 0 -2.3439 3.7632 -0.1308 C 0 0 0 0 0 0 -3.5986 3.1260 -0.0113 C 0 0 0 0 0 0 -3.6668 1.7248 0.1845 C 0 0 0 0 0 0 -2.4813 0.9695 0.2865 C 0 0 0 0 0 0 -1.2382 1.6257 0.1813 C 0 0 0 0 0 0 -4.8659 1.1224 0.2659 N 0 0 0 0 0 0 -4.7448 3.8210 -0.0638 N 0 0 0 0 0 0 -4.9265 5.2610 -0.0298 C 0 0 0 0 0 0 -6.4272 5.5683 0.0410 C 0 0 0 0 0 0 -6.9867 4.7836 1.0821 O 0 0 0 0 0 0 -0.2058 3.5222 -0.1221 H 0 0 0 0 0 0 -2.2851 4.8306 -0.2877 H 0 0 0 0 0 0 -2.5381 -0.0976 0.4439 H 0 0 0 0 0 0 0.2869 0.4429 -0.6011 H 0 0 0 0 0 0 0.7853 1.4047 0.6282 H 0 0 0 0 0 0 -4.9766 0.1217 0.1883 H 0 0 0 0 0 0 -5.6591 1.6507 -0.0788 H 0 0 0 0 0 0 -5.5260 3.3927 0.4283 H 0 0 0 0 0 0 -4.4224 5.6695 0.8477 H 0 0 0 0 0 0 -4.4844 5.7262 -0.9121 H 0 0 0 0 0 0 -6.5939 6.6295 0.2340 H 0 0 0 0 0 0 -6.9191 5.3264 -0.9029 H 0 0 0 0 0 0 -7.8896 5.0424 1.2050 H 0 0 0 0 0 0 0.0263 0.8277 0.2960 N 0 3 0 0 0 0 -0.0915 0.0656 0.9481 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 25 1 0 0 0 7 17 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 15 25 1 0 0 0 16 25 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC03895006 > -9.4939 > 4.07554e-05 > 1 > ZINC03895006-374 $$$$ ZINC03900791 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.1182 -0.6549 -0.6107 C 0 0 0 0 0 0 1.2553 -1.9916 -0.2031 C 0 0 0 0 0 0 0.1711 -2.7175 0.3746 C 0 0 0 0 0 0 -1.0647 -2.0615 0.5189 C 0 0 0 0 0 0 -1.2292 -0.7182 0.1001 C 0 0 0 0 0 0 -0.1274 -0.0028 -0.4457 C 0 0 0 0 0 0 -0.2401 1.4172 -0.8188 N 0 3 0 0 0 0 0.2830 1.7617 -1.8726 O 0 0 0 0 0 0 -0.7682 2.1824 -0.0209 O 0 5 0 0 0 0 -2.5607 -0.1040 0.2129 N 0 3 0 0 0 0 -3.1738 -0.2825 1.2591 O 0 0 0 0 0 0 -3.0090 0.4791 -0.7672 O 0 5 0 0 0 0 0.5467 -4.0089 0.6995 N 0 0 0 0 0 0 1.8149 -4.0332 0.3198 C 0 0 0 0 0 0 2.2966 -2.9034 -0.2098 N 0 0 0 0 0 0 3.2383 -2.7978 -0.5434 H 0 0 0 0 0 0 2.6375 -5.1253 0.4408 N 0 0 0 0 0 0 3.9984 -5.4436 0.0618 C 0 0 0 0 0 0 4.4839 -6.6394 0.8868 C 0 0 0 0 0 0 3.5504 -7.6916 0.7256 O 0 0 0 0 0 0 1.9485 -0.1108 -1.0363 H 0 0 0 0 0 0 -1.9015 -2.5968 0.9419 H 0 0 0 0 0 0 2.1743 -5.9641 0.7805 H 0 0 0 0 0 0 4.0240 -5.6801 -1.0030 H 0 0 0 0 0 0 4.6459 -4.5814 0.2236 H 0 0 0 0 0 0 5.4720 -6.9610 0.5538 H 0 0 0 0 0 0 4.5631 -6.3764 1.9432 H 0 0 0 0 0 0 3.8403 -8.4399 1.2266 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M CHG 4 7 1 9 -1 10 1 12 -1 M END > ZINC03900791 > -49.6369 > 7.1779e-05 > 1 > ZINC03900791-375 $$$$ ZINC03900791 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.1352 -0.6981 -0.5866 C 0 0 0 0 0 0 1.2262 -1.9962 -0.1079 C 0 0 0 0 0 0 0.1225 -2.6609 0.4702 C 0 0 0 0 0 0 -1.1201 -2.0489 0.5765 C 0 0 0 0 0 0 -1.2407 -0.7253 0.0789 C 0 0 0 0 0 0 -0.1194 -0.0479 -0.4722 C 0 0 0 0 0 0 -0.2160 1.3538 -0.9066 N 0 3 0 0 0 0 0.3182 1.6439 -1.9700 O 0 0 0 0 0 0 -0.7386 2.1534 -0.1410 O 0 5 0 0 0 0 -2.5662 -0.0890 0.1221 N 0 3 0 0 0 0 -3.2162 -0.2364 1.1500 O 0 0 0 0 0 0 -2.9747 0.4526 -0.8964 O 0 5 0 0 0 0 1.8824 -4.0386 0.5095 C 0 0 0 0 0 0 2.2998 -2.8823 -0.0652 N 0 0 0 0 0 0 3.2397 -2.7030 -0.4015 H 0 0 0 0 0 0 2.6583 -5.1121 0.7168 N 0 0 0 0 0 0 3.9696 -5.3649 0.1553 C 0 0 0 0 0 0 4.5028 -6.6804 0.7379 C 0 0 0 0 0 0 3.4280 -7.6093 0.7696 O 0 0 0 0 0 0 1.9714 -0.1666 -1.0215 H 0 0 0 0 0 0 -1.9889 -2.5325 1.0024 H 0 0 0 0 0 0 2.2798 -5.9965 1.0529 H 0 0 0 0 0 0 3.8741 -5.4441 -0.9289 H 0 0 0 0 0 0 4.6516 -4.5400 0.3664 H 0 0 0 0 0 0 5.3277 -7.0643 0.1339 H 0 0 0 0 0 0 4.8834 -6.5359 1.7512 H 0 0 0 0 0 0 3.7823 -8.4801 0.9244 H 0 0 0 0 0 0 0.5701 -3.9305 0.8463 N 0 3 0 0 0 0 0.0195 -4.6527 1.2931 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 28 2 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 28 29 1 0 0 0 M CHG 5 7 1 9 -1 10 1 12 -1 28 1 M END > ZINC03900791 > -4.71497 > 7.67354e-05 > 1 > ZINC03900791-376 $$$$ ZINC03904422 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.1386 3.8855 0.3171 C 0 0 0 0 0 0 -1.2762 3.0700 0.2673 C 0 0 0 0 0 0 -1.1981 1.7302 -0.0234 C 0 0 0 0 0 0 0.0217 1.0981 -0.2886 C 0 0 0 0 0 0 1.2090 1.8807 -0.2550 C 0 0 0 0 0 0 1.1257 3.2882 0.0526 C 0 0 0 0 0 0 2.2256 4.0719 0.1114 N 0 0 0 0 0 0 2.3149 5.5144 0.2587 C 0 0 0 0 0 0 3.7899 5.9256 0.3133 C 0 0 0 0 0 0 4.4281 5.4229 -0.8457 O 0 0 0 0 0 0 2.4885 1.1828 -0.5320 N 0 3 0 0 0 0 3.4343 1.8155 -0.9918 O 0 0 0 0 0 0 2.5374 -0.0240 -0.3092 O 0 5 0 0 0 0 -2.5056 1.2389 0.0159 N 0 0 0 0 0 0 -2.7734 0.2828 -0.1547 H 0 0 0 0 0 0 -3.3551 2.2334 0.3184 C 0 0 0 0 0 0 -4.5687 2.1376 0.4317 O 0 0 0 0 0 0 -2.6299 3.3520 0.4745 N 0 0 0 0 0 0 -3.0058 4.2574 0.7059 H 0 0 0 0 0 0 -0.2399 4.9339 0.5517 H 0 0 0 0 0 0 0.0583 0.0426 -0.5148 H 0 0 0 0 0 0 3.0739 3.7121 -0.3311 H 0 0 0 0 0 0 1.8194 5.9984 -0.5846 H 0 0 0 0 0 0 1.8066 5.8347 1.1693 H 0 0 0 0 0 0 3.8856 7.0118 0.3514 H 0 0 0 0 0 0 4.2722 5.5219 1.2052 H 0 0 0 0 0 0 5.3489 5.6351 -0.8075 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC03904422 > 28.7628 > 9.75984e-05 > 1 > ZINC03904422-377 $$$$ ZINC03912489 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -2.4321 3.5461 0.1916 C 0 0 0 0 0 0 -3.6093 2.9369 0.1357 N 0 0 0 0 0 0 -3.5962 1.6030 0.0331 C 0 0 0 0 0 0 -2.3986 0.8500 -0.0162 C 0 0 0 0 0 0 -1.2120 1.6230 0.0452 C 0 0 0 0 0 0 -1.2430 2.9638 0.1583 N 0 0 0 0 0 0 0.0238 1.0866 0.0325 N 0 0 0 0 0 0 1.2826 1.7898 -0.1316 C 0 0 0 0 0 0 2.4339 0.7859 -0.0443 C 0 0 0 0 0 0 2.1721 -0.2594 -0.9639 O 0 0 0 0 0 0 -2.3875 -0.6268 -0.1169 N 0 3 0 0 0 0 -3.2680 -1.2573 0.4627 O 0 0 0 0 0 0 -1.5005 -1.1649 -0.7724 O 0 5 0 0 0 0 -4.8293 1.0824 -0.0317 N 0 0 0 0 0 0 -2.4447 4.6222 0.2784 H 0 0 0 0 0 0 0.1027 0.1234 -0.2889 H 0 0 0 0 0 0 1.2851 2.2930 -1.0997 H 0 0 0 0 0 0 1.3852 2.5606 0.6339 H 0 0 0 0 0 0 3.3833 1.2686 -0.2815 H 0 0 0 0 0 0 2.5163 0.3768 0.9642 H 0 0 0 0 0 0 2.8833 -0.8822 -0.9322 H 0 0 0 0 0 0 -5.6072 1.6869 0.1821 H 0 0 0 0 0 0 -4.9575 0.0943 0.1470 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC03912489 > -71.7315 > 3.2461e-05 > 1 > ZINC03912489-378 $$$$ ZINC03912498 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -0.7826 2.1799 -1.2581 C 0 0 0 0 0 0 -0.1121 1.5602 -0.0127 C 0 0 0 0 0 0 -0.7277 2.1345 1.2817 C 0 0 0 0 0 0 1.4015 1.8856 -0.0402 C 0 0 0 0 0 0 1.6420 3.2766 -0.0192 O 0 0 0 0 0 0 -0.2281 0.1020 -0.0352 N 0 0 0 0 0 0 -1.2840 -0.7490 -0.0180 C 0 0 0 0 0 0 -1.1206 -2.1601 -0.0023 C 0 0 0 0 0 0 -2.3329 -2.8948 0.0125 C 0 0 0 0 0 0 -3.5352 -2.3102 0.0202 N 0 0 0 0 0 0 -3.5581 -0.9846 0.0129 C 0 0 0 0 0 0 -2.5039 -0.1849 -0.0027 N 0 0 0 0 0 0 -2.4189 -4.2318 0.0021 N 0 0 0 0 0 0 0.2108 -2.8143 0.0068 N 0 3 0 0 0 0 0.3295 -3.9002 0.5671 O 0 0 0 0 0 0 1.1541 -2.2388 -0.5309 O 0 5 0 0 0 0 -1.8561 1.9968 -1.2830 H 0 0 0 0 0 0 -0.6536 3.2626 -1.2787 H 0 0 0 0 0 0 -0.3572 1.7855 -2.1809 H 0 0 0 0 0 0 -0.2607 1.7101 2.1704 H 0 0 0 0 0 0 -0.6001 3.2163 1.3337 H 0 0 0 0 0 0 -1.7986 1.9464 1.3474 H 0 0 0 0 0 0 1.9073 1.4380 0.8174 H 0 0 0 0 0 0 1.8687 1.4713 -0.9357 H 0 0 0 0 0 0 2.5747 3.4258 -0.0406 H 0 0 0 0 0 0 0.6568 -0.3746 -0.1673 H 0 0 0 0 0 0 -4.5291 -0.5127 0.0223 H 0 0 0 0 0 0 -3.3200 -4.6488 0.1779 H 0 0 0 0 0 0 -1.6052 -4.7846 0.2414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03912498 > -65.9768 > 7.41378e-05 > 1 > ZINC03912498-379 $$$$ ZINC03912511 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 0.3349 5.0523 1.5121 C 0 0 0 0 0 0 0.3047 3.5372 1.2646 C 0 0 0 0 0 0 1.1455 3.1074 0.0473 C 0 0 1 0 0 0 2.1608 3.4785 0.1989 H 0 0 0 0 0 0 1.2110 1.5781 -0.1040 C 0 0 0 0 0 0 -0.0793 1.0977 -0.4409 O 0 0 0 0 0 0 0.6105 3.6837 -1.1770 N 0 0 0 0 0 0 1.2540 3.8322 -2.3538 C 0 0 0 0 0 0 0.5840 4.1215 -3.5694 C 0 0 0 0 0 0 1.4326 4.2679 -4.6927 C 0 0 0 0 0 0 2.7629 4.1488 -4.6154 N 0 0 0 0 0 0 3.2732 3.8847 -3.4202 C 0 0 0 0 0 0 2.5952 3.7205 -2.2942 N 0 0 0 0 0 0 1.0129 4.5187 -5.9403 N 0 0 0 0 0 0 -0.8869 4.2652 -3.6567 N 0 3 0 0 0 0 -1.3471 5.0906 -4.4413 O 0 0 0 0 0 0 -1.5892 3.5551 -2.9433 O 0 5 0 0 0 0 -0.2359 5.3120 2.4036 H 0 0 0 0 0 0 1.3557 5.4078 1.6531 H 0 0 0 0 0 0 -0.0960 5.6002 0.6737 H 0 0 0 0 0 0 -0.7283 3.2066 1.1459 H 0 0 0 0 0 0 0.6803 3.0316 2.1549 H 0 0 0 0 0 0 1.5533 1.1120 0.8213 H 0 0 0 0 0 0 1.9208 1.2956 -0.8833 H 0 0 0 0 0 0 -0.0389 0.1586 -0.5397 H 0 0 0 0 0 0 -0.3707 3.4464 -1.2877 H 0 0 0 0 0 0 4.3470 3.7903 -3.3595 H 0 0 0 0 0 0 0.0791 4.8844 -6.0790 H 0 0 0 0 0 0 1.7060 4.7786 -6.6246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03912511 > 3_S_7_5_2_4 > -71.9883 > 0.000162824 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC03912511-380 $$$$ ZINC03912607 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 2.3685 -5.8140 0.0279 C 0 0 0 0 0 0 2.8009 -4.3940 -0.0891 C 0 0 0 0 0 0 2.1348 -3.2040 -0.0109 C 0 0 0 0 0 0 3.1627 -2.2474 -0.2210 C 0 0 0 0 0 0 4.3447 -2.7980 -0.4012 N 0 0 0 0 0 0 4.1232 -4.1777 -0.3208 O 0 0 0 0 0 0 3.0318 -0.9134 -0.2329 N 0 0 0 0 0 0 2.0606 0.0228 -0.1212 C 0 0 0 0 0 0 2.3405 1.4147 -0.0368 C 0 0 0 0 0 0 1.1983 2.2460 0.0774 C 0 0 0 0 0 0 -0.0478 1.7629 0.1105 N 0 0 0 0 0 0 -0.1852 0.4475 0.0300 C 0 0 0 0 0 0 0.7950 -0.4371 -0.0781 N 0 0 0 0 0 0 1.2274 3.5836 0.1452 N 0 0 0 0 0 0 3.7197 1.9576 -0.0608 N 0 3 0 0 0 0 4.5731 1.3560 -0.7061 O 0 0 0 0 0 0 3.9606 2.9794 0.5757 O 0 5 0 0 0 0 2.8825 -6.3050 0.8540 H 0 0 0 0 0 0 1.2955 -5.8828 0.2056 H 0 0 0 0 0 0 2.5976 -6.3615 -0.8863 H 0 0 0 0 0 0 1.0827 -3.0407 0.1633 H 0 0 0 0 0 0 3.9424 -0.5014 -0.3970 H 0 0 0 0 0 0 -1.1919 0.0587 0.0603 H 0 0 0 0 0 0 0.3748 4.0666 0.3829 H 0 0 0 0 0 0 2.0960 4.0528 0.3707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03912607 > -74.8366 > 0.000184289 > 1 > ZINC03912607-381 $$$$ ZINC03912697 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 3.2665 1.8283 -0.4818 C 0 0 0 0 0 0 2.0414 1.3437 0.0397 O 0 0 0 0 0 0 0.9615 2.1474 0.0186 C 0 0 0 0 0 0 0.9485 3.2883 -0.4293 O 0 0 0 0 0 0 -0.1263 1.4950 0.5650 N 0 0 0 0 0 0 -0.1191 0.1427 0.9072 N 0 0 0 0 0 0 -1.1304 -0.6350 0.4715 C 0 0 0 0 0 0 -0.9856 -2.0181 0.2043 C 0 0 0 0 0 0 -2.1719 -2.6596 -0.2251 C 0 0 0 0 0 0 -3.3346 -2.0123 -0.3595 N 0 0 0 0 0 0 -3.3460 -0.7181 -0.0715 C 0 0 0 0 0 0 -2.3123 0.0021 0.3375 N 0 0 0 0 0 0 -2.2651 -3.9534 -0.5578 N 0 0 0 0 0 0 0.3035 -2.7300 0.3639 N 0 3 0 0 0 0 0.2847 -3.9141 0.6861 O 0 0 0 0 0 0 1.3434 -2.1040 0.1804 O 0 5 0 0 0 0 3.1627 2.0896 -1.5357 H 0 0 0 0 0 0 3.5970 2.7128 0.0644 H 0 0 0 0 0 0 4.0377 1.0635 -0.3933 H 0 0 0 0 0 0 -1.0406 1.9286 0.5203 H 0 0 0 0 0 0 0.8051 -0.2779 0.8436 H 0 0 0 0 0 0 -4.2880 -0.2019 -0.1794 H 0 0 0 0 0 0 -3.1830 -4.3442 -0.7059 H 0 0 0 0 0 0 -1.5333 -4.5974 -0.2836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03912697 > -105.098 > 0.000145011 > 1 > ZINC03912697-382 $$$$ ZINC03914017 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -1.1892 2.0544 0.6759 C 0 0 0 0 0 0 -0.0219 1.4278 -0.0551 C 0 0 0 0 0 0 -0.2444 0.4201 -0.7993 N 0 0 0 0 0 0 0.9565 -0.0048 -1.4500 O 0 0 0 0 0 0 1.2973 2.0642 0.2013 C 0 0 0 0 0 0 2.3858 1.3101 0.6964 C 0 0 0 0 0 0 3.6340 1.9184 0.9365 C 0 0 0 0 0 0 3.8094 3.2977 0.6894 C 0 0 0 0 0 0 2.7232 4.0594 0.1999 C 0 0 0 0 0 0 1.4753 3.4438 -0.0393 C 0 0 0 0 0 0 2.9157 5.3843 -0.0326 N 0 3 0 0 0 0 4.0932 5.9884 0.1908 N 0 0 0 0 0 0 5.1083 5.2420 0.6705 C 0 0 0 0 0 0 4.9989 3.9137 0.9120 N 0 3 0 0 0 0 6.0031 3.2576 1.3314 O 0 5 0 0 0 0 6.2844 5.8093 0.9111 N 0 0 0 0 0 0 1.9914 6.1265 -0.4720 O 0 5 0 0 0 0 -1.6226 2.8535 0.0746 H 0 0 0 0 0 0 -1.9641 1.3120 0.8701 H 0 0 0 0 0 0 -0.8709 2.4689 1.6325 H 0 0 0 0 0 0 0.6464 -0.7107 -2.0015 H 0 0 0 0 0 0 2.2637 0.2513 0.8803 H 0 0 0 0 0 0 4.4599 1.3289 1.3083 H 0 0 0 0 0 0 0.6569 4.0380 -0.4211 H 0 0 0 0 0 0 6.5430 6.6462 0.4195 H 0 0 0 0 0 0 6.9883 5.1032 1.0905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M CHG 4 11 1 14 1 15 -1 17 -1 M END > ZINC03914017 > -27.7503 > 3.85858e-05 > 1 > ZINC03914017-383 $$$$ ZINC03932424 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.5223 4.4008 -0.5478 C 0 0 0 0 0 0 -3.0887 2.9500 -0.4215 C 0 0 0 0 0 0 -1.8533 2.6733 0.2024 C 0 0 0 0 0 0 -1.3917 1.3493 0.3329 C 0 0 0 0 0 0 -2.1704 0.2918 -0.1710 C 0 0 0 0 0 0 -3.4061 0.5496 -0.7959 C 0 0 0 0 0 0 -3.8876 1.8838 -0.9178 C 0 0 0 0 0 0 -5.2302 2.1722 -1.5833 C 0 0 0 0 0 0 -4.3272 -0.8811 -1.4079 S 0 0 0 0 0 0 -4.9412 -0.5803 -2.7082 O 0 0 0 0 0 0 -3.5115 -2.0895 -1.2286 O 0 0 0 0 0 0 -5.5968 -1.0239 -0.2868 N 0 0 0 0 0 0 -0.0855 1.0604 1.0015 C 0 0 0 0 0 0 -0.0761 0.2667 1.9478 O 0 0 0 0 0 0 1.0035 1.6822 0.3995 N 0 0 0 0 0 0 2.2136 1.4689 0.7927 C 0 0 0 0 0 0 2.6468 0.6532 1.8099 N 0 0 0 0 0 0 3.2327 2.1145 0.1463 N 0 0 0 0 0 0 -4.3931 4.5952 0.0786 H 0 0 0 0 0 0 -2.7300 5.0821 -0.2364 H 0 0 0 0 0 0 -3.7719 4.6399 -1.5820 H 0 0 0 0 0 0 -1.2391 3.4773 0.5836 H 0 0 0 0 0 0 -1.8127 -0.7229 -0.0719 H 0 0 0 0 0 0 -5.9845 1.4448 -1.2869 H 0 0 0 0 0 0 -5.6370 3.1470 -1.3224 H 0 0 0 0 0 0 -5.1259 2.1294 -2.6678 H 0 0 0 0 0 0 -5.2095 -1.3587 0.5924 H 0 0 0 0 0 0 -6.2682 -1.6912 -0.6586 H 0 0 0 0 0 0 1.9547 0.1303 2.3418 H 0 0 0 0 0 0 3.5937 0.4852 2.1029 H 0 0 0 0 0 0 3.0372 2.7294 -0.6292 H 0 0 0 0 0 0 4.2139 2.0237 0.3468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03932424 > -58.7644 > 0.000170605 > 1 > ZINC03932424-384 $$$$ ZINC03954175 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.7419 -2.1420 0.2969 C 0 0 0 0 0 0 1.0543 -0.8274 0.5575 C 0 0 0 0 0 0 0.0619 -0.0562 -0.0337 N 0 0 0 0 0 0 -0.7842 -0.9302 -0.5958 C 0 0 0 0 0 0 -0.4358 -2.2010 -0.4442 N 0 0 0 0 0 0 -0.0404 1.3908 -0.0234 C 0 0 0 0 0 0 -0.7697 1.9104 1.2083 C 0 0 0 0 0 0 -2.0914 2.2288 1.2147 C 0 0 0 0 0 0 -2.7412 2.7077 2.3522 N 0 0 0 0 0 0 -2.0662 2.8595 3.4444 C 0 0 0 0 0 0 -0.7057 2.5636 3.5014 N 0 0 0 0 0 0 0.0024 2.1022 2.4489 C 0 0 0 0 0 0 1.2072 1.8793 2.5708 O 0 0 0 0 0 0 -2.5983 3.3174 4.6274 N 0 0 0 0 0 0 -2.9588 2.1243 0.1452 N 0 0 0 0 0 0 1.2659 -3.0415 0.5869 H 0 0 0 0 0 0 1.8758 -0.3882 1.1067 H 0 0 0 0 0 0 -1.6751 -0.6302 -1.1280 H 0 0 0 0 0 0 0.9633 1.8157 -0.0710 H 0 0 0 0 0 0 -0.5477 1.7132 -0.9320 H 0 0 0 0 0 0 -0.1860 2.6905 4.3515 H 0 0 0 0 0 0 -2.1036 3.4342 5.4971 H 0 0 0 0 0 0 -3.5772 3.5553 4.6968 H 0 0 0 0 0 0 -2.6800 1.7981 -0.7675 H 0 0 0 0 0 0 -3.9347 2.3624 0.2531 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC03954175 > -16.0082 > 6.04817e-05 > 1 > ZINC03954175-385 $$$$ ZINC03954175 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.9737 -2.0939 0.3135 C 0 0 0 0 0 0 1.1987 -0.7436 0.3826 C 0 0 0 0 0 0 0.0397 -0.1263 -0.0187 N 0 0 0 0 0 0 -0.8845 -1.0483 -0.3235 C 0 0 0 0 0 0 -0.2184 1.3204 -0.0885 C 0 0 0 0 0 0 -0.9334 1.8562 1.1533 C 0 0 0 0 0 0 -2.1991 2.3603 1.1486 C 0 0 0 0 0 0 -2.7504 2.7894 2.3504 N 0 0 0 0 0 0 -2.0105 2.7094 3.5216 C 0 0 0 0 0 0 -0.8098 2.2463 3.5869 N 0 0 0 0 0 0 -0.1756 1.8084 2.4248 C 0 0 0 0 0 0 0.9742 1.3706 2.4573 O 0 0 0 0 0 0 -2.6335 3.1539 4.6582 N 0 0 0 0 0 0 -2.9297 2.4351 -0.0344 N 0 0 0 0 0 0 1.6199 -2.9292 0.5570 H 0 0 0 0 0 0 2.0658 -0.1814 0.7188 H 0 0 0 0 0 0 -1.8946 -0.8562 -0.6482 H 0 0 0 0 0 0 0.7420 1.8298 -0.1862 H 0 0 0 0 0 0 -0.7633 1.5236 -1.0088 H 0 0 0 0 0 0 -3.6856 3.1659 2.3570 H 0 0 0 0 0 0 -2.1375 3.1346 5.5394 H 0 0 0 0 0 0 -3.5473 3.5689 4.7407 H 0 0 0 0 0 0 -2.4421 2.5198 -0.9176 H 0 0 0 0 0 0 -3.8246 2.9094 -0.0633 H 0 0 0 0 0 0 -0.3161 -2.2469 -0.1283 N 0 3 0 0 0 0 -0.7784 -3.1404 -0.2646 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 17 1 0 0 0 4 25 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 19 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC03954175 > 23.1023 > 0.000157705 > 1 > ZINC03954175-386 $$$$ ZINC03954175 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.7113 -2.2073 0.3574 C 0 0 0 0 0 0 1.1055 -0.8933 0.4006 C 0 0 0 0 0 0 0.0387 -0.1498 -0.0337 N 0 0 0 0 0 0 -0.9952 -0.9528 -0.3219 C 0 0 0 0 0 0 -0.0390 1.3090 -0.1366 C 0 0 0 0 0 0 -0.7300 1.8698 1.0952 C 0 0 0 0 0 0 -2.1149 2.0906 1.1602 C 0 0 0 0 0 0 -2.7203 2.5005 2.2741 N 0 0 0 0 0 0 -1.9393 2.7346 3.3175 C 0 0 0 0 0 0 -0.6261 2.5886 3.3837 N 0 0 0 0 0 0 -0.0184 2.1528 2.2764 C 0 0 0 0 0 0 1.3227 1.9380 2.3410 O 0 0 0 0 0 0 -2.5560 3.1505 4.4523 N 0 0 0 0 0 0 -2.9240 1.8258 0.1301 N 0 0 0 0 0 0 1.2440 -3.1147 0.6178 H 0 0 0 0 0 0 2.0385 -0.4360 0.7116 H 0 0 0 0 0 0 -1.9724 -0.6339 -0.6516 H 0 0 0 0 0 0 0.9718 1.7095 -0.2289 H 0 0 0 0 0 0 -0.5665 1.5730 -1.0540 H 0 0 0 0 0 0 1.6304 2.2700 3.1738 H 0 0 0 0 0 0 -1.9840 3.5228 5.1930 H 0 0 0 0 0 0 -3.5145 3.4526 4.3838 H 0 0 0 0 0 0 -2.6780 2.3339 -0.7066 H 0 0 0 0 0 0 -3.8753 2.0540 0.3930 H 0 0 0 0 0 0 -0.5863 -2.2079 -0.0903 N 0 3 0 0 0 0 -1.1624 -3.0357 -0.2097 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 17 1 0 0 0 4 25 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 19 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC03954175 > -126.136 > 9.20029e-05 > 1 > ZINC03954175-387 $$$$ ZINC03954175 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.8372 -2.1354 0.2743 C 0 0 0 0 0 0 1.1967 -0.8143 0.3658 C 0 0 0 0 0 0 0.0988 -0.0838 -0.0114 N 0 0 0 0 0 0 -0.9204 -0.9014 -0.3082 C 0 0 0 0 0 0 -0.0269 1.3738 -0.0548 C 0 0 0 0 0 0 -0.7750 1.8940 1.1605 C 0 0 0 0 0 0 -2.0911 2.2222 1.1409 C 0 0 0 0 0 0 -2.7649 2.6605 2.2778 N 0 0 0 0 0 0 -2.1142 2.7894 3.3899 C 0 0 0 0 0 0 -0.7584 2.4698 3.4732 N 0 0 0 0 0 0 -0.0390 2.0046 2.4299 C 0 0 0 0 0 0 1.1385 1.6737 2.5674 O 0 0 0 0 0 0 -2.6690 3.2293 4.5682 N 0 0 0 0 0 0 -2.9281 2.1524 0.0451 N 0 0 0 0 0 0 1.4012 -3.0369 0.4837 H 0 0 0 0 0 0 2.1236 -0.3451 0.6806 H 0 0 0 0 0 0 -1.9133 -0.5956 -0.6024 H 0 0 0 0 0 0 0.9715 1.8125 -0.1000 H 0 0 0 0 0 0 -0.5316 1.6500 -0.9807 H 0 0 0 0 0 0 -0.2652 2.5634 4.3455 H 0 0 0 0 0 0 -2.1866 3.3713 5.4427 H 0 0 0 0 0 0 -3.6414 3.5010 4.6213 H 0 0 0 0 0 0 -2.5937 2.5749 -0.8107 H 0 0 0 0 0 0 -3.8705 2.4729 0.2390 H 0 0 0 0 0 0 -0.4707 -2.1531 -0.1429 N 0 3 0 0 0 0 -1.0248 -2.9913 -0.2881 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 17 1 0 0 0 4 25 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 19 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC03954175 > 3.34484 > 5.49302e-05 > 1 > ZINC03954175-388 $$$$ ZINC03954175 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -0.0251 -2.1219 0.1593 C 0 0 0 0 0 0 0.1576 -0.9159 0.7960 C 0 0 0 0 0 0 -0.0232 0.0736 -0.1633 N 0 0 0 0 0 0 -0.2543 -0.5780 -1.3114 C 0 0 0 0 0 0 -0.3037 -1.8966 -1.1865 N 0 0 0 0 0 0 0.0616 1.5119 0.0257 C 0 0 0 0 0 0 -0.6760 2.0169 1.2703 C 0 0 0 0 0 0 -2.0228 1.8902 1.4384 C 0 0 0 0 0 0 -2.6112 2.4110 2.5824 N 0 0 0 0 0 0 -1.8261 3.0371 3.5369 C 0 0 0 0 0 0 -0.5501 3.1838 3.4463 N 0 0 0 0 0 0 0.1222 2.6972 2.3187 C 0 0 0 0 0 0 1.3404 2.8336 2.2227 O 0 0 0 0 0 0 -2.4886 3.5171 4.6370 N 0 0 0 0 0 0 -2.7927 1.2477 0.4745 N 0 0 0 0 0 0 0.0283 -3.1244 0.5600 H 0 0 0 0 0 0 0.3965 -0.6895 1.8260 H 0 0 0 0 0 0 -0.4135 -0.0760 -2.2552 H 0 0 0 0 0 0 1.1180 1.7820 0.0387 H 0 0 0 0 0 0 -0.3622 2.0109 -0.8460 H 0 0 0 0 0 0 -3.6110 2.3523 2.6753 H 0 0 0 0 0 0 -1.9642 3.9829 5.3640 H 0 0 0 0 0 0 -3.4737 3.4627 4.8319 H 0 0 0 0 0 0 -2.3158 0.6694 -0.2081 H 0 0 0 0 0 0 -3.7368 0.9360 0.6516 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC03954175 > 4.752 > 0.00012135 > 1 > ZINC03954175-389 $$$$ ZINC03954175 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.5539 -2.0742 0.5422 C 0 0 0 0 0 0 -0.2069 -0.9792 0.8826 C 0 0 0 0 0 0 -0.0397 -0.0442 -0.1340 N 0 0 0 0 0 0 0.7718 -0.6281 -1.0284 C 0 0 0 0 0 0 1.1816 -1.8387 -0.6777 N 0 0 0 0 0 0 -0.6439 1.2725 -0.2376 C 0 0 0 0 0 0 -1.0001 1.8598 1.1273 C 0 0 0 0 0 0 -2.3239 2.1149 1.5329 C 0 0 0 0 0 0 -2.6159 2.6725 2.7117 N 0 0 0 0 0 0 -1.5874 2.9890 3.4790 C 0 0 0 0 0 0 -0.3078 2.7921 3.2322 N 0 0 0 0 0 0 -0.0039 2.2307 2.0533 C 0 0 0 0 0 0 1.3118 1.9980 1.7845 O 0 0 0 0 0 0 -1.8837 3.5645 4.6734 N 0 0 0 0 0 0 -3.3848 1.8092 0.7803 N 0 0 0 0 0 0 0.6920 -3.0065 1.0718 H 0 0 0 0 0 0 -0.8362 -0.8042 1.7440 H 0 0 0 0 0 0 1.0796 -0.1519 -1.9487 H 0 0 0 0 0 0 0.0596 1.9439 -0.7327 H 0 0 0 0 0 0 -1.5119 1.2015 -0.8922 H 0 0 0 0 0 0 1.4292 1.1970 1.2991 H 0 0 0 0 0 0 -1.1434 3.6182 5.3528 H 0 0 0 0 0 0 -2.8395 3.5244 4.9834 H 0 0 0 0 0 0 -3.3169 1.1998 -0.0173 H 0 0 0 0 0 0 -4.2997 1.9342 1.1863 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC03954175 > -143.198 > 0.00010333 > 1 > ZINC03954175-390 $$$$ ZINC03956421 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 1.9993 4.3898 -0.9876 C 0 0 0 0 0 0 1.3230 3.7055 0.1837 C 0 0 0 0 0 0 0.7091 4.2885 1.1598 N 0 0 0 0 0 0 0.4841 5.6461 0.9582 N 0 0 1 0 0 0 -1.0491 6.1217 0.3569 S 0 0 0 0 0 0 -1.1197 7.5846 0.4392 O 0 0 0 0 0 0 -1.2473 5.4109 -0.9144 O 0 0 0 0 0 0 -2.1962 5.4102 1.5740 C 0 0 0 0 0 0 1.2695 2.2421 0.1577 C 0 0 0 0 0 0 2.3972 1.4957 0.5598 C 0 0 0 0 0 0 2.3619 0.0881 0.5380 C 0 0 0 0 0 0 1.2003 -0.5807 0.1105 C 0 0 0 0 0 0 0.0726 0.1594 -0.2992 C 0 0 0 0 0 0 0.1006 1.5687 -0.2824 C 0 0 0 0 0 0 -1.0137 2.2487 -0.7037 O 0 0 0 0 0 0 1.1809 -1.9443 0.0950 O 0 0 0 0 0 0 1.4495 4.1928 -1.9081 H 0 0 0 0 0 0 2.0907 5.4704 -0.8862 H 0 0 0 0 0 0 3.0094 4.0023 -1.1184 H 0 0 0 0 0 0 0.8170 6.2426 1.7150 H 0 0 0 0 0 0 -1.9974 5.8404 2.5520 H 0 0 0 0 0 0 -3.2117 5.6461 1.2631 H 0 0 0 0 0 0 -2.0614 4.3302 1.5991 H 0 0 0 0 0 0 3.2916 2.0012 0.8932 H 0 0 0 0 0 0 3.2263 -0.4800 0.8507 H 0 0 0 0 0 0 -0.8229 -0.3425 -0.6343 H 0 0 0 0 0 0 -0.9017 3.1931 -0.7541 H 0 0 0 0 0 0 0.3647 -2.3111 -0.2093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03956421 > -33.2334 > 0.000109467 > 1 > 4_S_5_3_20 > 4_S_5_3_20 > ZINC03956421-391 $$$$ ZINC03956426 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 7.3674 3.3236 -3.8356 C 0 0 0 0 0 0 5.5715 3.0451 -3.8069 S 0 0 0 0 0 0 5.2445 2.0037 -4.7876 O 0 0 0 0 0 0 4.9056 4.3533 -3.8413 O 0 0 0 0 0 0 5.3125 2.3682 -2.2526 N 0 0 2 0 0 0 5.9268 2.9355 -1.1330 N 0 0 0 0 0 0 5.1375 3.1627 -0.1339 C 0 0 0 0 0 0 3.6621 3.0161 -0.0793 C 0 0 0 0 0 0 2.8396 3.5826 -1.0815 C 0 0 0 0 0 0 1.4385 3.4644 -1.0225 C 0 0 0 0 0 0 0.8396 2.7872 0.0551 C 0 0 0 0 0 0 1.6432 2.2379 1.0715 C 0 0 0 0 0 0 3.0486 2.3533 1.0151 C 0 0 0 0 0 0 3.7961 1.8118 2.0269 O 0 0 0 0 0 0 -0.5165 2.6634 0.1274 O 0 0 0 0 0 0 7.8793 2.3782 -3.6781 H 0 0 0 0 0 0 7.6327 3.7406 -4.8042 H 0 0 0 0 0 0 7.6205 4.0286 -3.0466 H 0 0 0 0 0 0 5.3581 1.3498 -2.2665 H 0 0 0 0 0 0 5.6064 3.4907 0.7945 H 0 0 0 0 0 0 3.2859 4.1200 -1.9051 H 0 0 0 0 0 0 0.8397 3.9020 -1.8080 H 0 0 0 0 0 0 1.1655 1.7286 1.8952 H 0 0 0 0 0 0 3.2793 1.3899 2.6963 H 0 0 0 0 0 0 -0.9761 3.0540 -0.6005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC03956426 > -26.2241 > 0.000156337 > 1 > 5_S_2_6_19 > 5_S_2_6_19 > ZINC03956426-392 $$$$ ZINC03958392 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -0.1360 -2.5952 -0.7714 C 0 0 0 0 0 0 1.1142 -1.9768 -0.4917 O 0 0 0 0 0 0 1.1673 -0.6166 -0.2843 C 0 0 0 0 0 0 2.3983 0.0631 -0.1260 C 0 0 0 0 0 0 2.3754 1.4560 0.0934 C 0 0 0 0 0 0 1.1512 2.1631 0.1709 C 0 0 0 0 0 0 -0.0592 1.4213 0.0117 C 0 0 0 0 0 0 -1.2944 1.9572 0.0582 N 0 0 0 0 0 0 1.1890 3.6258 0.4072 N 0 3 0 0 0 0 2.2795 4.1383 0.6252 O 0 0 0 0 0 0 0.1348 4.2529 0.3821 O 0 5 0 0 0 0 3.7150 -0.6444 -0.2829 C 0 0 0 0 0 0 3.9488 -1.3341 -1.2630 O 0 0 0 0 0 0 4.6264 -0.4744 0.6725 N 0 0 0 0 0 0 -0.6009 -2.1701 -1.6620 H 0 0 0 0 0 0 0.0234 -3.6573 -0.9589 H 0 0 0 0 0 0 -0.8223 -2.5090 0.0720 H 0 0 0 0 0 0 3.3132 1.9871 0.1785 H 0 0 0 0 0 0 -2.1486 1.4426 -0.1012 H 0 0 0 0 0 0 -1.4098 2.9617 0.1778 H 0 0 0 0 0 0 4.4526 0.0135 1.5353 H 0 0 0 0 0 0 5.5006 -0.9671 0.5405 H 0 0 0 0 0 0 0.0062 0.0838 -0.2003 N 0 3 0 0 0 0 -0.8497 -0.4600 -0.3131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 2 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 23 24 1 0 0 0 M CHG 3 9 1 11 -1 23 1 M END > ZINC03958392 > 20.4096 > 0.000118306 > 1 > ZINC03958392-393 $$$$ ZINC03963949 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.1020 -2.4180 1.6021 C 0 0 0 0 0 0 3.8979 -1.7876 1.1889 O 0 0 0 0 0 0 3.9093 -0.4178 1.0189 C 0 0 0 0 0 0 5.0306 0.4093 1.2655 C 0 0 0 0 0 0 4.9372 1.7992 1.0720 C 0 0 0 0 0 0 3.7320 2.3713 0.6251 C 0 0 0 0 0 0 2.6037 1.5639 0.3492 C 0 0 0 0 0 0 2.7075 0.1679 0.5714 C 0 0 0 0 0 0 1.6574 -0.6784 0.3606 O 0 0 0 0 0 0 1.3193 2.1611 -0.1122 C 0 0 0 0 0 0 1.1039 3.1434 -0.8954 N 0 0 0 0 0 0 2.1145 3.7261 -1.6575 N 0 0 0 0 0 0 2.2222 5.0490 -1.8620 C 0 0 0 0 0 0 3.2499 5.3645 -2.6265 N 0 0 0 0 0 0 3.8015 4.1354 -2.9257 N 0 0 0 0 0 0 3.1304 3.1658 -2.3696 N 0 0 0 0 0 0 1.3309 5.9448 -1.3015 N 0 0 0 0 0 0 4.9397 -3.4935 1.6739 H 0 0 0 0 0 0 5.9057 -2.2540 0.8828 H 0 0 0 0 0 0 5.4191 -2.0669 2.5850 H 0 0 0 0 0 0 5.9708 0.0047 1.6072 H 0 0 0 0 0 0 5.7929 2.4305 1.2652 H 0 0 0 0 0 0 3.6836 3.4425 0.4923 H 0 0 0 0 0 0 1.9551 -1.5625 0.5365 H 0 0 0 0 0 0 0.4388 1.6711 0.3117 H 0 0 0 0 0 0 0.4829 5.5766 -0.8995 H 0 0 0 0 0 0 1.3300 6.8970 -1.6283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03963949 > -0.869682 > 8.56187e-05 > 1 > ZINC03963949-394 $$$$ ZINC03968793 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.2420 5.9257 -0.2563 C 0 0 0 0 0 0 -0.0549 5.1481 -0.3141 O 0 0 0 0 0 0 -0.1617 3.7872 -0.1086 C 0 0 0 0 0 0 -1.3756 3.1097 0.1556 C 0 0 0 0 0 0 -1.3768 1.7161 0.3492 C 0 0 0 0 0 0 -0.1744 0.9879 0.2800 C 0 0 0 0 0 0 1.0507 1.6432 0.0187 C 0 0 0 0 0 0 1.0347 3.0450 -0.1748 C 0 0 0 0 0 0 2.1808 3.7328 -0.4417 O 0 0 0 0 0 0 2.3332 0.9149 -0.0890 C 0 0 0 0 0 0 2.5495 -0.3426 -0.5367 C 0 0 0 0 0 0 1.5043 -1.1686 -1.0490 C 0 0 0 0 0 0 0.6963 -1.8885 -1.4651 N 0 0 0 0 0 0 3.9088 -0.8871 -0.5182 C 0 0 0 0 0 0 4.8975 -0.3158 -0.0707 O 0 0 0 0 0 0 4.0590 -2.1084 -1.0311 N 0 0 0 0 0 0 -1.7123 5.8630 0.7260 H 0 0 0 0 0 0 -0.9965 6.9721 -0.4371 H 0 0 0 0 0 0 -1.9575 5.6187 -1.0203 H 0 0 0 0 0 0 -2.3167 3.6339 0.2157 H 0 0 0 0 0 0 -2.3045 1.2015 0.5545 H 0 0 0 0 0 0 -0.2132 -0.0763 0.4549 H 0 0 0 0 0 0 1.9577 4.6489 -0.5377 H 0 0 0 0 0 0 3.1876 1.4804 0.2598 H 0 0 0 0 0 0 3.2905 -2.6364 -1.4186 H 0 0 0 0 0 0 4.9926 -2.4897 -1.0233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03968793 > -7.21446 > 6.53873e-05 > 1 > ZINC03968793-395 $$$$ ZINC03968794 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -3.6678 2.8674 -0.1872 C 0 0 0 0 0 0 -2.4180 3.5169 -0.3691 O 0 0 0 0 0 0 -1.2740 2.8254 -0.0242 C 0 0 0 0 0 0 -1.2602 1.5205 0.5244 C 0 0 0 0 0 0 -0.0369 0.9043 0.8478 C 0 0 0 0 0 0 1.1779 1.5790 0.6242 C 0 0 0 0 0 0 1.1876 2.8768 0.0679 C 0 0 0 0 0 0 -0.0491 3.4879 -0.2416 C 0 0 0 0 0 0 -0.1004 4.7464 -0.7643 O 0 0 0 0 0 0 2.4396 3.6216 -0.1816 C 0 0 0 0 0 0 3.6294 3.2319 -0.6965 C 0 0 0 0 0 0 4.6815 4.1947 -0.7397 C 0 0 0 0 0 0 5.5737 4.9337 -0.7573 N 0 0 0 0 0 0 3.9126 1.8997 -1.2427 C 0 0 0 0 0 0 3.0879 1.0489 -1.5542 O 0 0 0 0 0 0 5.2020 1.6149 -1.4264 N 0 0 0 0 0 0 -3.7332 1.9548 -0.7813 H 0 0 0 0 0 0 -3.8443 2.6292 0.8626 H 0 0 0 0 0 0 -4.4693 3.5303 -0.5133 H 0 0 0 0 0 0 -2.1711 0.9723 0.7075 H 0 0 0 0 0 0 -0.0277 -0.0918 1.2658 H 0 0 0 0 0 0 2.1050 1.0888 0.8813 H 0 0 0 0 0 0 -1.0118 4.9545 -0.9208 H 0 0 0 0 0 0 2.3825 4.6526 0.1378 H 0 0 0 0 0 0 5.9411 2.2687 -1.2133 H 0 0 0 0 0 0 5.4133 0.7089 -1.8156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03968794 > -2.31875 > 0.000124386 > 1 > ZINC03968794-396 $$$$ ZINC03968806 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.4684 5.7903 0.4742 C 0 0 0 0 0 0 -0.6303 4.8921 0.5145 O 0 0 0 0 0 0 -0.3758 3.5365 0.4619 C 0 0 0 0 0 0 0.9266 2.9810 0.3968 C 0 0 0 0 0 0 1.1250 1.5850 0.3361 C 0 0 0 0 0 0 -0.0058 0.7404 0.3659 C 0 0 0 0 0 0 -1.3041 1.2777 0.4315 C 0 0 0 0 0 0 -1.4979 2.6790 0.4774 C 0 0 0 0 0 0 -2.7361 3.2800 0.5421 O 0 0 0 0 0 0 -3.8988 2.4555 0.5437 C 0 0 0 0 0 0 -5.1481 3.3384 0.6050 C 0 0 0 0 0 0 -6.2694 2.8308 0.5963 O 0 0 0 0 0 0 -4.9577 4.6629 0.6680 N 0 0 0 0 0 0 -6.0370 5.5437 0.7377 N 0 0 0 0 0 0 2.5168 1.0613 0.2923 C 0 0 0 0 0 0 2.9951 0.0456 -0.3108 N 0 0 0 0 0 0 2.0120 -0.5733 -1.1434 O 0 0 0 0 0 0 1.0400 5.6808 -0.4485 H 0 0 0 0 0 0 0.0964 6.8141 0.5107 H 0 0 0 0 0 0 1.1298 5.6502 1.3303 H 0 0 0 0 0 0 1.7976 3.6176 0.3845 H 0 0 0 0 0 0 0.1191 -0.3326 0.3451 H 0 0 0 0 0 0 -2.1341 0.5885 0.4479 H 0 0 0 0 0 0 -3.9452 1.8501 -0.3627 H 0 0 0 0 0 0 -3.9005 1.7909 1.4086 H 0 0 0 0 0 0 -4.0097 5.0209 0.6807 H 0 0 0 0 0 0 -6.2805 5.8437 -0.2044 H 0 0 0 0 0 0 -6.8360 5.0215 1.0999 H 0 0 0 0 0 0 3.2231 1.6631 0.8708 H 0 0 0 0 0 0 2.5107 -1.2572 -1.5691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 M END > ZINC03968806 > 29.7963 > 8.99026e-05 > 1 > ZINC03968806-397 $$$$ ZINC03968949 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -1.3814 3.3958 -2.7687 C 0 0 0 0 0 0 -3.0009 2.6090 -2.5369 S 0 0 0 0 0 0 -3.3100 1.8015 -3.7256 O 0 0 0 0 0 0 -3.9452 3.6503 -2.1009 O 0 0 0 0 0 0 -2.7242 1.5601 -1.2123 N 0 0 2 0 0 0 -2.3819 2.1327 0.0126 N 0 0 0 0 0 0 -1.6663 1.3578 0.7588 C 0 0 0 0 0 0 -1.2042 -0.0322 0.4888 C 0 0 0 0 0 0 -1.3390 -0.9500 1.5527 C 0 0 0 0 0 0 -0.9346 -2.2978 1.4245 C 0 0 0 0 0 0 -0.3749 -2.7302 0.2034 C 0 0 0 0 0 0 -0.2174 -1.8279 -0.8618 C 0 0 0 0 0 0 -0.6195 -0.4885 -0.7267 C 0 0 0 0 0 0 -1.0938 -3.2380 2.5507 N 0 3 0 0 0 0 -0.7459 -4.4054 2.3928 O 0 0 0 0 0 0 -1.5632 -2.8146 3.6040 O 0 5 0 0 0 0 -0.6618 2.6024 -2.9757 H 0 0 0 0 0 0 -1.4400 4.0933 -3.5960 H 0 0 0 0 0 0 -1.1097 3.8897 -1.8408 H 0 0 0 0 0 0 -1.9343 0.9165 -1.4838 H 0 0 0 0 0 0 -1.3890 1.7565 1.7340 H 0 0 0 0 0 0 -1.7734 -0.6162 2.4829 H 0 0 0 0 0 0 -0.0581 -3.7541 0.0775 H 0 0 0 0 0 0 0.2202 -2.1576 -1.7929 H 0 0 0 0 0 0 -0.4054 0.3254 -1.7987 O 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 3 14 1 16 -1 25 -1 M END > ZINC03968949 > -56.8806 > 0.000148724 > 1 > 5_S_2_6_20 > 5_S_2_6_20 > ZINC03968949-398 $$$$ ZINC03968950 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -1.3507 0.1058 0.0862 C 0 0 0 0 0 0 0.4125 0.5521 0.1846 S 0 0 0 0 0 0 1.1584 -0.3055 -0.7457 O 0 0 0 0 0 0 0.7877 0.6136 1.6037 O 0 0 0 0 0 0 0.4681 2.1501 -0.4512 N 0 0 2 0 0 0 -0.4690 3.0998 -0.0389 N 0 0 0 0 0 0 -1.4089 3.2203 -0.9134 C 0 0 0 0 0 0 -2.5820 4.0913 -0.7280 C 0 0 0 0 0 0 -2.5959 5.0767 0.2845 C 0 0 0 0 0 0 -3.7173 5.9169 0.4689 C 0 0 0 0 0 0 -4.8388 5.7581 -0.3754 C 0 0 0 0 0 0 -4.8387 4.7767 -1.3820 C 0 0 0 0 0 0 -3.7209 3.9447 -1.5602 C 0 0 0 0 0 0 -3.7170 6.9456 1.5269 N 0 3 0 0 0 0 -4.7179 7.6453 1.6622 O 0 0 0 0 0 0 -2.7172 7.0646 2.2301 O 0 5 0 0 0 0 -1.6994 0.2089 -0.9407 H 0 0 0 0 0 0 -1.4759 -0.9171 0.4274 H 0 0 0 0 0 0 -1.9181 0.7835 0.7217 H 0 0 0 0 0 0 0.5907 2.1424 -1.4627 H 0 0 0 0 0 0 -1.3833 2.6423 -1.8399 H 0 0 0 0 0 0 -1.7346 5.1919 0.9251 H 0 0 0 0 0 0 -5.7075 6.3866 -0.2547 H 0 0 0 0 0 0 -5.6983 4.6517 -2.0238 H 0 0 0 0 0 0 -3.7853 2.9962 -2.5424 O 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 3 14 1 16 -1 25 -1 M END > ZINC03968950 > -50.6193 > 9.45973e-05 > 1 > 5_S_2_6_20 > 5_S_2_6_20 > ZINC03968950-399 $$$$ ZINC03969472 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 1.5053 3.7039 -1.3128 C 0 0 0 0 0 0 2.8961 3.8920 -1.2100 C 0 0 0 0 0 0 3.6365 3.2956 -0.1607 C 0 0 0 0 0 0 2.9446 2.5399 0.8210 C 0 0 0 0 0 0 1.5487 2.3603 0.7180 C 0 0 0 0 0 0 0.8312 2.9328 -0.3489 C 0 0 0 0 0 0 -0.5154 2.7387 -0.4361 O 0 0 0 0 0 0 3.6091 1.9653 1.8707 O 0 0 0 0 0 0 5.1039 3.4863 -0.0650 C 0 0 0 0 0 0 5.9548 3.4159 -1.0343 N 0 0 0 0 0 0 5.5477 3.0066 -2.2611 N 0 0 0 0 0 0 6.3196 3.0171 -3.3616 C 0 0 0 0 0 0 7.5038 3.3493 -3.3527 O 0 0 0 0 0 0 5.6821 2.5778 -4.6782 C 0 0 0 0 0 0 4.2339 2.8206 -4.7275 C 0 0 0 0 0 0 3.0918 3.0102 -4.7543 N 0 0 0 0 0 0 0.9703 4.1595 -2.1340 H 0 0 0 0 0 0 3.3899 4.5104 -1.9459 H 0 0 0 0 0 0 1.0130 1.7788 1.4538 H 0 0 0 0 0 0 -0.9129 3.1306 -1.1993 H 0 0 0 0 0 0 3.0511 1.4820 2.4614 H 0 0 0 0 0 0 5.4979 3.6954 0.9303 H 0 0 0 0 0 0 4.5818 2.7124 -2.3094 H 0 0 0 0 0 0 6.1450 3.1153 -5.5055 H 0 0 0 0 0 0 5.8618 1.5143 -4.8305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 3 0 0 0 M END > ZINC03969472 > 15.2917 > 8.94338e-05 > 1 > ZINC03969472-400 $$$$ ZINC03973646 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4400 4.5531 -0.5901 C 0 0 0 0 0 0 -0.7688 3.2391 -0.8381 C 0 0 0 0 0 0 -1.1311 1.9679 -0.4704 C 0 0 0 0 0 0 -0.1607 1.0486 -1.0078 C 0 0 0 0 0 0 0.0039 -0.3587 -1.0183 C 0 0 0 0 0 0 1.1378 -0.9525 -1.6083 C 0 0 0 0 0 0 2.1266 -0.1524 -2.2120 C 0 0 0 0 0 0 1.9774 1.2465 -2.2359 C 0 0 0 0 0 0 0.8444 1.8320 -1.6488 C 0 0 0 0 0 0 0.4315 3.1458 -1.5275 N 0 0 0 0 0 0 0.9095 3.9440 -1.9266 H 0 0 0 0 0 0 -2.3363 1.6216 0.3218 C 0 0 0 0 0 0 -2.4058 0.9060 1.4023 N 0 0 0 0 0 0 -1.1179 0.6040 1.7966 N 0 0 0 0 0 0 -0.8748 -0.1694 2.8775 C 0 0 0 0 0 0 -1.8246 -1.1944 4.4067 H 0 0 0 0 0 0 0.4071 -0.4623 3.1906 N 0 0 0 0 0 0 0.9295 -1.2489 4.2699 N 0 3 0 0 0 0 0.1176 -1.7389 5.0448 O 0 0 0 0 0 0 2.1470 -1.3390 4.2904 O 0 5 0 0 0 0 -1.6281 4.7047 0.4733 H 0 0 0 0 0 0 -0.8312 5.3879 -0.9399 H 0 0 0 0 0 0 -2.3975 4.6040 -1.1102 H 0 0 0 0 0 0 -0.7627 -0.9963 -0.6024 H 0 0 0 0 0 0 1.2433 -2.0300 -1.6284 H 0 0 0 0 0 0 2.9883 -0.6131 -2.6782 H 0 0 0 0 0 0 2.7262 1.8585 -2.7190 H 0 0 0 0 0 0 -3.2746 2.0333 -0.0545 H 0 0 0 0 0 0 -0.3777 0.9766 1.2084 H 0 0 0 0 0 0 1.1721 -0.1265 2.6259 H 0 0 0 0 0 0 -1.9341 -0.6101 3.5816 N 0 3 0 0 0 0 -2.8636 -0.3439 3.2752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 17 1 0 0 0 15 31 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 31 32 1 0 0 0 M CHG 3 18 1 20 -1 31 1 M END > ZINC03973646 > 22.7642 > 9.62221e-05 > 1 > ZINC03973646-401 $$$$ ZINC03973802 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.9240 6.0264 1.0677 C 0 0 0 0 0 0 2.3704 4.9851 0.2030 O 0 0 0 0 0 0 1.5138 4.5948 -0.8051 C 0 0 0 0 0 0 0.1070 4.6581 -0.6451 C 0 0 0 0 0 0 -0.7541 4.2477 -1.6782 C 0 0 0 0 0 0 -0.2219 3.7690 -2.8860 C 0 0 0 0 0 0 1.1721 3.6955 -3.0554 C 0 0 0 0 0 0 2.0532 4.0887 -2.0236 C 0 0 0 0 0 0 3.5085 3.9892 -2.3356 C 0 0 0 0 0 0 4.4862 3.4446 -1.6774 N 0 0 0 0 0 0 4.0061 2.9761 -0.4781 N 0 0 0 0 0 0 4.7792 2.2321 0.3425 C 0 0 0 0 0 0 6.6517 1.3538 0.4838 H 0 0 0 0 0 0 4.2746 1.8514 1.5364 N 0 0 0 0 0 0 4.8743 1.0721 2.5796 N 0 3 0 0 0 0 6.0157 0.6713 2.3894 O 0 0 0 0 0 0 4.1618 0.8967 3.5558 O 0 5 0 0 0 0 1.2066 5.6571 1.8014 H 0 0 0 0 0 0 2.7744 6.4303 1.6174 H 0 0 0 0 0 0 1.4734 6.8506 0.5115 H 0 0 0 0 0 0 -0.3431 5.0208 0.2674 H 0 0 0 0 0 0 -1.8263 4.3070 -1.5471 H 0 0 0 0 0 0 -0.8839 3.4633 -3.6852 H 0 0 0 0 0 0 1.5594 3.3301 -3.9972 H 0 0 0 0 0 0 3.7804 4.4045 -3.3078 H 0 0 0 0 0 0 3.0988 3.3418 -0.1932 H 0 0 0 0 0 0 3.3432 2.1175 1.8134 H 0 0 0 0 0 0 6.0161 1.9106 -0.0812 N 0 3 0 0 0 0 6.3151 2.2523 -0.9882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 14 1 0 0 0 12 28 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 28 29 1 0 0 0 M CHG 3 15 1 17 -1 28 1 M END > ZINC03973802 > 31.8295 > 0.000164985 > 1 > ZINC03973802-402 $$$$ ZINC03973997 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2298 1.7185 -0.9773 C 0 0 0 0 0 0 -0.8894 2.5756 -1.0053 C 0 0 0 0 0 0 -0.9871 3.6215 -0.0687 C 0 0 0 0 0 0 0.0310 3.8072 0.8791 C 0 0 0 0 0 0 1.1493 2.9561 0.9092 C 0 0 0 0 0 0 1.2516 1.8927 -0.0133 C 0 0 0 0 0 0 2.4371 1.0051 0.0394 C 0 0 0 0 0 0 2.4726 -0.2672 0.0871 N 0 0 0 0 0 0 1.3128 -1.0339 0.1714 C 0 0 0 0 0 0 0.6597 -1.1710 1.3566 C 0 0 0 0 0 0 -0.4800 -1.9368 1.4878 N 0 0 0 0 0 0 -0.9639 -2.0386 2.3682 H 0 0 0 0 0 0 -1.0102 -2.6244 0.4056 C 0 0 0 0 0 0 -2.0211 -3.3048 0.5184 O 0 0 0 0 0 0 -0.3420 -2.4998 -0.8027 N 0 0 0 0 0 0 -0.7116 -2.9995 -1.5943 H 0 0 0 0 0 0 0.8075 -1.7422 -1.0158 C 0 0 0 0 0 0 1.2885 -1.6899 -2.1468 O 0 0 0 0 0 0 -0.1084 4.8327 1.7580 O 0 0 0 0 0 0 -2.0517 4.4771 -0.0535 O 0 0 0 0 0 0 0.3072 0.9304 -1.7125 H 0 0 0 0 0 0 -1.6573 2.4217 -1.7489 H 0 0 0 0 0 0 1.9196 3.1184 1.6494 H 0 0 0 0 0 0 3.3915 1.5382 0.0583 H 0 0 0 0 0 0 1.0356 -0.6682 2.2362 H 0 0 0 0 0 0 -0.9309 5.2531 1.5315 H 0 0 0 0 0 0 -2.6911 4.2894 -0.7243 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC03973997 > -43.316 > 9.49399e-05 > 1 > ZINC03973997-403 $$$$ ZINC03974846 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.4945 2.5909 1.7662 C 0 0 0 0 0 0 1.2562 1.4822 0.7537 C 0 0 0 0 0 0 0.0493 1.2033 0.2024 C 0 0 0 0 0 0 -1.2993 1.9028 0.4305 C 0 0 2 0 0 0 -1.7431 1.7456 1.8938 C 0 0 0 0 0 0 -1.6193 0.6813 2.5792 N 0 0 0 0 0 0 -2.1407 0.9277 3.8876 O 0 0 0 0 0 0 -2.3811 1.3070 -0.4918 C 0 0 0 0 0 0 -2.5899 -0.0937 -0.5378 C 0 0 0 0 0 0 -3.5732 -0.6530 -1.3764 C 0 0 0 0 0 0 -4.3699 0.1818 -2.1805 C 0 0 0 0 0 0 -4.1853 1.5757 -2.1388 C 0 0 0 0 0 0 -3.2014 2.1344 -1.2997 C 0 0 0 0 0 0 -1.1005 3.2751 0.1327 O 0 0 0 0 0 0 2.4130 0.7711 0.4613 N 0 0 0 0 0 0 2.3274 -0.3670 -0.3587 O 0 0 0 0 0 0 0.9207 2.4098 2.6753 H 0 0 0 0 0 0 2.5432 2.6668 2.0549 H 0 0 0 0 0 0 1.1982 3.5589 1.3623 H 0 0 0 0 0 0 -0.0004 0.3816 -0.4954 H 0 0 0 0 0 0 -2.1929 2.6495 2.3160 H 0 0 0 0 0 0 -2.0217 0.0899 4.3130 H 0 0 0 0 0 0 -1.9965 -0.7500 0.0839 H 0 0 0 0 0 0 -3.7190 -1.7234 -1.3972 H 0 0 0 0 0 0 -5.1272 -0.2459 -2.8216 H 0 0 0 0 0 0 -4.8037 2.2198 -2.7472 H 0 0 0 0 0 0 -3.0957 3.2092 -1.2791 H 0 0 0 0 0 0 -0.6239 3.3113 -0.6808 H 0 0 0 0 0 0 3.2764 0.8435 0.9890 H 0 0 0 0 0 0 2.5606 -0.0855 -1.2328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC03974846 > 4_R_14_5_8_3 > 42.2865 > 5.72527e-05 > 1 > 4_R_14_5_8_3 > 4_R_14_5_8_3 > ZINC03974846-404 $$$$ ZINC03976222 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.0259 3.3496 0.1546 C 0 0 0 0 0 0 2.1838 4.1408 -0.0200 C 0 0 0 0 0 0 3.3415 3.5868 -0.4671 N 0 3 0 0 0 0 3.4164 2.2659 -0.7660 C 0 0 0 0 0 0 2.2902 1.4301 -0.6098 C 0 0 0 0 0 0 1.0724 1.9650 -0.1260 C 0 0 0 0 0 0 -0.1469 1.1281 0.0658 C 0 0 0 0 0 0 -0.2376 -0.0701 0.4807 N 0 0 0 0 0 0 1.0283 -0.5727 0.9172 O 0 0 0 0 0 0 4.5456 4.4315 -0.6438 C 0 0 0 0 0 0 4.8165 4.6904 -2.1233 C 0 0 0 0 0 0 3.9063 5.2475 -2.9671 C 0 0 0 0 0 0 4.2266 5.4609 -4.3770 C 0 0 0 0 0 0 3.4593 5.9353 -5.2058 O 0 0 0 0 0 0 5.5074 5.0638 -4.7491 N 0 0 0 0 0 0 5.7723 5.2013 -5.7154 H 0 0 0 0 0 0 6.4533 4.5116 -3.9005 C 0 0 0 0 0 0 7.5670 4.1890 -4.2832 O 0 0 0 0 0 0 6.0785 4.3316 -2.5732 N 0 0 0 0 0 0 6.8327 3.9679 -2.0010 H 0 0 0 0 0 0 0.1076 3.7958 0.5199 H 0 0 0 0 0 0 2.2001 5.2006 0.1910 H 0 0 0 0 0 0 4.3694 1.9045 -1.1261 H 0 0 0 0 0 0 2.3506 0.3740 -0.8495 H 0 0 0 0 0 0 -1.0808 1.6389 -0.1856 H 0 0 0 0 0 0 0.7904 -1.4195 1.2773 H 0 0 0 0 0 0 4.3936 5.3756 -0.1188 H 0 0 0 0 0 0 5.3763 3.9178 -0.1573 H 0 0 0 0 0 0 2.9256 5.5489 -2.6272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M CHG 1 3 1 M END > ZINC03976222 > 29.2154 > 0.000169603 > 1 > ZINC03976222-405 $$$$ ZINC03983840 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 -1.2498 0.6476 0.2200 C 0 0 0 0 0 0 -0.8684 1.9074 -0.0678 N 0 0 0 0 0 0 -1.4976 2.6628 -0.2931 H 0 0 0 0 0 0 0.5139 1.8959 0.0200 C 0 0 0 0 0 0 1.4940 2.9120 -0.1708 C 0 0 0 0 0 0 2.7629 2.4737 0.0155 N 0 0 0 0 0 0 3.5332 3.1145 -0.0955 H 0 0 0 0 0 0 3.1627 1.1673 0.3628 C 0 0 0 0 0 0 2.2200 0.2742 0.5255 N 0 0 0 0 0 0 0.8766 0.6316 0.3546 C 0 0 0 0 0 0 -0.2367 -0.1819 0.4872 N 0 0 0 0 0 0 4.6529 0.9140 0.5170 C 0 0 0 0 0 0 5.0203 -0.5308 0.8966 C 0 0 0 0 0 0 6.4267 -0.5987 0.9998 O 0 0 0 0 0 0 -2.2833 0.3288 0.2352 H 0 0 0 0 0 0 1.8594 4.9126 -0.6426 H 0 0 0 0 0 0 5.1510 1.1707 -0.4191 H 0 0 0 0 0 0 5.0467 1.5899 1.2776 H 0 0 0 0 0 0 4.5699 -0.8179 1.8490 H 0 0 0 0 0 0 4.6748 -1.2398 0.1413 H 0 0 0 0 0 0 6.6859 -1.4815 1.2338 H 0 0 0 0 0 0 1.1760 4.1797 -0.5036 N 0 3 0 0 0 0 0.2036 4.4291 -0.6250 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 14 21 1 0 0 0 16 22 1 0 0 0 22 23 1 0 0 0 M CHG 1 22 1 M END > ZINC03983840 > 32.4162 > 9.94333e-05 > 1 > ZINC03983840-406 $$$$ ZINC03983840 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -1.3282 0.6189 0.0907 C 0 0 0 0 0 0 -0.8812 1.8780 -0.1401 N 0 0 0 0 0 0 -1.4763 2.6711 -0.3590 H 0 0 0 0 0 0 0.4819 1.8475 -0.0193 C 0 0 0 0 0 0 1.4807 2.9001 -0.1598 C 0 0 0 0 0 0 2.7498 2.4589 0.0407 N 0 0 0 0 0 0 3.5243 3.1067 -0.0324 H 0 0 0 0 0 0 3.1573 1.1453 0.3548 C 0 0 0 0 0 0 2.2172 0.2368 0.4695 N 0 0 0 0 0 0 0.8753 0.5932 0.2810 C 0 0 0 0 0 0 4.6477 0.9100 0.5299 C 0 0 0 0 0 0 5.0495 -0.5358 0.8716 C 0 0 0 0 0 0 6.4532 -0.5455 0.9914 O 0 0 0 0 0 0 -2.3600 0.2923 0.0737 H 0 0 0 0 0 0 1.9126 4.9027 -0.5502 H 0 0 0 0 0 0 5.1597 1.2075 -0.3871 H 0 0 0 0 0 0 5.0168 1.5705 1.3167 H 0 0 0 0 0 0 4.6018 -0.8671 1.8107 H 0 0 0 0 0 0 4.7462 -1.2339 0.0890 H 0 0 0 0 0 0 6.7638 -1.4185 1.2035 H 0 0 0 0 0 0 1.1943 4.1889 -0.4584 N 0 3 0 0 0 0 0.2500 4.5225 -0.6086 H 0 0 0 0 0 0 -0.2569 -0.1703 0.3487 N 0 3 0 0 0 0 -0.2909 -1.1670 0.5582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 23 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 21 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 13 20 1 0 0 0 15 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 M CHG 2 21 1 23 1 M END > ZINC03983840 > 136.316 > 0.000211744 > 1 > ZINC03983840-407 $$$$ ZINC03983840 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 -1.2393 0.7401 0.0516 C 0 0 0 0 0 0 -0.8522 2.0003 -0.1998 N 0 0 0 0 0 0 -0.3285 -1.1012 0.5467 H 0 0 0 0 0 0 0.5117 1.8536 -0.0486 C 0 0 0 0 0 0 1.4991 2.8804 -0.1952 C 0 0 0 0 0 0 2.7680 2.4506 0.0118 N 0 0 0 0 0 0 3.5270 3.1070 -0.0709 H 0 0 0 0 0 0 3.1680 1.1318 0.3446 C 0 0 0 0 0 0 2.2442 0.2004 0.4752 N 0 0 0 0 0 0 0.9449 0.6156 0.2688 C 0 0 0 0 0 0 -0.2293 -0.1163 0.3326 N 0 0 0 0 0 0 4.6593 0.9041 0.5251 C 0 0 0 0 0 0 5.0518 -0.5390 0.8854 C 0 0 0 0 0 0 6.4570 -0.5777 1.0158 O 0 0 0 0 0 0 -2.2763 0.4327 0.0313 H 0 0 0 0 0 0 1.7169 4.9305 -0.6399 H 0 0 0 0 0 0 5.1708 1.1893 -0.3954 H 0 0 0 0 0 0 5.0235 1.5739 1.3056 H 0 0 0 0 0 0 4.5898 -0.8534 1.8234 H 0 0 0 0 0 0 4.7382 -1.2408 0.1100 H 0 0 0 0 0 0 6.7342 -1.4578 1.2387 H 0 0 0 0 0 0 1.1180 4.1298 -0.5107 N 0 3 0 0 0 0 0.1098 4.2292 -0.6204 H 0 0 0 0 0 0 1 15 1 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 2 4 1 0 0 0 3 11 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 14 21 1 0 0 0 16 22 1 0 0 0 22 23 1 0 0 0 M CHG 1 22 1 M END > ZINC03983840 > 39.8291 > 0.00016911 > 1 > ZINC03983840-408 $$$$ ZINC03993037 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.1349 5.1449 3.3307 C 0 0 0 0 0 0 -0.7776 3.7824 3.5203 O 0 0 0 0 0 0 -0.2308 3.0973 2.4602 C 0 0 0 0 0 0 0.2349 1.7940 2.7210 C 0 0 0 0 0 0 0.8031 1.0125 1.6975 C 0 0 0 0 0 0 0.9012 1.5263 0.3860 C 0 0 0 0 0 0 0.4531 2.8360 0.1202 C 0 0 0 0 0 0 -0.1130 3.6168 1.1476 C 0 0 0 0 0 0 1.4652 0.7073 -0.7094 C 0 0 0 0 0 0 1.0008 -0.3987 -1.2040 N 0 0 0 0 0 0 -0.2294 -0.6604 -0.6270 N 0 0 0 0 0 0 -0.9343 -1.7640 -0.9695 C 0 0 0 0 0 0 -0.8643 -3.4401 -2.1870 H 0 0 0 0 0 0 -2.1349 -1.9806 -0.3867 N 0 0 0 0 0 0 -3.0633 -3.0584 -0.5735 N 0 3 0 0 0 0 -2.7502 -3.9307 -1.3739 O 0 0 0 0 0 0 -4.0771 -2.9773 0.1018 O 0 5 0 0 0 0 -0.2785 5.7432 3.0163 H 0 0 0 0 0 0 -1.9373 5.2493 2.5992 H 0 0 0 0 0 0 -1.4947 5.5571 4.2736 H 0 0 0 0 0 0 0.1675 1.4027 3.7270 H 0 0 0 0 0 0 1.1790 0.0264 1.9342 H 0 0 0 0 0 0 0.5368 3.2545 -0.8738 H 0 0 0 0 0 0 -0.4479 4.6149 0.9056 H 0 0 0 0 0 0 2.3863 1.0924 -1.1512 H 0 0 0 0 0 0 -0.5655 0.0174 0.0503 H 0 0 0 0 0 0 -2.5116 -1.3372 0.2913 H 0 0 0 0 0 0 -0.3921 -2.5926 -1.8816 N 0 3 0 0 0 0 0.5137 -2.3551 -2.2717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 14 1 0 0 0 12 28 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 28 29 1 0 0 0 M CHG 3 15 1 17 -1 28 1 M END > ZINC03993037 > 30.0725 > 8.66785e-05 > 1 > ZINC03993037-409 $$$$ ZINC03993216 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.1046 0.6852 -0.0849 C 0 0 0 0 0 0 -2.1911 0.8386 -0.9667 C 0 0 0 0 0 0 -2.0657 0.4559 -2.3146 C 0 0 0 0 0 0 -0.8551 -0.0914 -2.7823 C 0 0 0 0 0 0 0.2349 -0.2415 -1.9019 C 0 0 0 0 0 0 0.1211 0.1600 -0.5539 C 0 0 0 0 0 0 1.2843 0.0248 0.3507 C 0 0 0 0 0 0 1.9297 0.9616 0.9749 N 0 0 0 0 0 0 1.4453 2.1892 0.5584 N 0 0 0 0 0 0 1.9501 3.3399 1.0620 C 0 0 0 0 0 0 3.3565 4.0639 2.4014 H 0 0 0 0 0 0 1.4527 4.5192 0.6260 N 0 0 0 0 0 0 1.8105 5.8581 0.9971 N 0 3 0 0 0 0 2.6957 5.9865 1.8334 O 0 0 0 0 0 0 1.1770 6.7299 0.4233 O 0 5 0 0 0 0 -3.1251 0.6240 -3.1517 O 0 0 0 0 0 0 -1.2285 0.9565 0.9546 H 0 0 0 0 0 0 -3.1320 1.2354 -0.6098 H 0 0 0 0 0 0 -0.7524 -0.3989 -3.8138 H 0 0 0 0 0 0 1.1586 -0.6642 -2.2738 H 0 0 0 0 0 0 1.6377 -0.9969 0.5033 H 0 0 0 0 0 0 0.7068 2.1729 -0.1382 H 0 0 0 0 0 0 0.7190 4.5553 -0.0641 H 0 0 0 0 0 0 -3.0387 0.2205 -4.0035 H 0 0 0 0 0 0 2.9302 3.2423 1.9798 N 0 3 0 0 0 0 3.2474 2.3178 2.2516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 12 1 0 0 0 10 25 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 24 1 0 0 0 25 26 1 0 0 0 M CHG 3 13 1 15 -1 25 1 M END > ZINC03993216 > 23.9804 > 0.000124571 > 1 > ZINC03993216-410 $$$$ ZINC03995296 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 0.3871 1.3602 1.6416 C 0 0 0 0 0 0 -0.7684 2.1294 1.8883 C 0 0 0 0 0 0 -0.9856 3.3127 1.1576 C 0 0 0 0 0 0 -0.0499 3.7218 0.1949 C 0 0 0 0 0 0 1.1030 2.9574 -0.0573 C 0 0 0 0 0 0 1.3236 1.7593 0.6560 C 0 0 0 0 0 0 2.5466 0.9813 0.3743 C 0 0 0 0 0 0 2.6294 -0.2996 0.2450 N 0 0 0 0 0 0 1.5014 -1.0566 0.2476 N 0 0 0 0 0 0 1.4646 -2.3920 0.1878 C 0 0 0 0 0 0 2.4386 -3.1441 0.0963 O 0 0 0 0 0 0 0.0342 -2.9766 0.2465 C 0 0 0 0 0 0 -0.9522 -2.2615 0.4167 O 0 0 0 0 0 0 -0.0255 -4.2946 0.1040 N 0 0 0 0 0 0 -0.3032 4.8751 -0.4762 O 0 0 0 0 0 0 -2.0898 4.0907 1.3605 O 0 0 0 0 0 0 0.5556 0.4656 2.2248 H 0 0 0 0 0 0 -1.4724 1.8044 2.6401 H 0 0 0 0 0 0 1.8074 3.2915 -0.8055 H 0 0 0 0 0 0 3.4675 1.5534 0.2536 H 0 0 0 0 0 0 0.6127 -0.5761 0.3052 H 0 0 0 0 0 0 0.8654 -4.7599 -0.0189 H 0 0 0 0 0 0 -0.9059 -4.7776 0.1267 H 0 0 0 0 0 0 -1.1296 5.1963 -0.1324 H 0 0 0 0 0 0 -2.6824 3.7385 2.0076 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC03995296 > -19.0194 > 2.90661e-05 > 1 > ZINC03995296-411 $$$$ ZINC04000727 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -0.2319 1.2435 -1.8281 C 0 0 0 0 0 0 -1.4538 1.8735 -1.5166 C 0 0 0 0 0 0 -1.4789 3.0858 -0.7843 C 0 0 0 0 0 0 -0.2441 3.6682 -0.4077 C 0 0 0 0 0 0 0.9745 3.0407 -0.7195 C 0 0 0 0 0 0 0.9861 1.8235 -1.4257 C 0 0 0 0 0 0 2.1345 3.6445 -0.3199 O 0 0 0 0 0 0 -0.1491 4.8445 0.2727 O 0 0 0 0 0 0 -2.7534 3.7648 -0.4554 C 0 0 0 0 0 0 -3.8455 3.2093 -0.0474 N 0 0 0 0 0 0 -3.8618 1.8871 0.2628 N 0 0 0 0 0 0 -4.9437 1.1898 0.6254 C 0 0 0 0 0 0 -6.0900 1.6315 0.7438 O 0 0 0 0 0 0 -4.6561 -0.3043 0.9017 C 0 0 0 0 0 0 -3.5424 -0.7954 0.7239 O 0 0 0 0 0 0 -5.7050 -0.9923 1.3349 N 0 0 0 0 0 0 -0.2312 0.3156 -2.3824 H 0 0 0 0 0 0 -2.3751 1.4236 -1.8591 H 0 0 0 0 0 0 1.9161 1.3319 -1.6709 H 0 0 0 0 0 0 2.9106 3.1595 -0.5581 H 0 0 0 0 0 0 0.7833 4.9843 0.3998 H 0 0 0 0 0 0 -2.7582 4.8503 -0.5615 H 0 0 0 0 0 0 -2.9840 1.3858 0.2237 H 0 0 0 0 0 0 -6.5631 -0.4628 1.4272 H 0 0 0 0 0 0 -5.6302 -1.9716 1.5448 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 20 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC04000727 > -9.23442 > 2.78646e-05 > 1 > ZINC04000727-412 $$$$ ZINC04005986 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.1422 1.9975 -1.6328 C 0 0 0 0 0 0 2.1602 0.8828 -1.8109 C 0 0 0 0 0 0 3.4720 1.2215 -2.2098 C 0 0 0 0 0 0 4.4502 0.2238 -2.3816 C 0 0 0 0 0 0 4.1291 -1.1273 -2.1532 C 0 0 0 0 0 0 2.8267 -1.4786 -1.7554 C 0 0 0 0 0 0 1.8426 -0.4833 -1.5835 C 0 0 0 0 0 0 0.1938 -1.0325 -1.1012 S 0 0 0 0 0 0 -0.3164 -0.1562 -0.0381 O 0 0 0 0 0 0 0.2007 -2.4929 -0.9284 O 0 0 0 0 0 0 -0.7436 -0.7145 -2.4946 N 0 0 2 0 0 0 -0.4923 -1.4942 -3.6987 C 0 0 0 0 0 0 -1.0319 -0.6998 -4.8886 C 0 0 0 0 0 0 -0.4387 0.5883 -4.8567 O 0 0 0 0 0 0 5.0622 -2.0750 -2.3181 N 0 0 0 0 0 0 0.8381 2.0759 -0.5887 H 0 0 0 0 0 0 1.5552 2.9627 -1.9266 H 0 0 0 0 0 0 0.2564 1.8249 -2.2422 H 0 0 0 0 0 0 3.7390 2.2530 -2.3877 H 0 0 0 0 0 0 5.4459 0.5083 -2.6900 H 0 0 0 0 0 0 2.5676 -2.5124 -1.5818 H 0 0 0 0 0 0 -0.7083 0.2787 -2.7270 H 0 0 0 0 0 0 0.5786 -1.6670 -3.8145 H 0 0 0 0 0 0 -0.9719 -2.4701 -3.6100 H 0 0 0 0 0 0 -0.7881 -1.2021 -5.8262 H 0 0 0 0 0 0 -2.1186 -0.6105 -4.8369 H 0 0 0 0 0 0 -0.7249 1.0708 -5.6194 H 0 0 0 0 0 0 6.0318 -1.8263 -2.4531 H 0 0 0 0 0 0 4.8950 -3.0224 -2.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC04005986 > -19.3573 > 8.69573e-05 > 1 > 11_S_8_12_22 > 11_S_8_12_22 > ZINC04005986-413 $$$$ ZINC04046793 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.4125 -0.1886 -0.3485 C 0 0 0 0 0 0 2.3152 1.2269 -0.2902 O 0 0 0 0 0 0 1.0738 1.8103 -0.1382 C 0 0 0 0 0 0 -0.1010 1.0549 0.1058 C 0 0 0 0 0 0 -1.3491 1.6820 0.3200 C 0 0 0 0 0 0 -1.4141 3.0915 0.2961 C 0 0 0 0 0 0 -0.2584 3.8541 0.0521 C 0 0 0 0 0 0 0.9810 3.2284 -0.1883 C 0 0 0 0 0 0 2.0410 4.0371 -0.4123 N 0 0 0 0 0 0 3.1385 3.8507 -1.2496 C 0 0 0 0 0 0 4.3055 4.5111 -1.0287 C 0 0 0 0 0 0 5.4492 4.3479 -1.9276 C 0 0 0 0 0 0 6.5403 4.8993 -1.8016 O 0 0 0 0 0 0 5.2303 3.4876 -3.0011 N 0 0 0 0 0 0 5.9935 3.3430 -3.6423 H 0 0 0 0 0 0 4.0456 2.8120 -3.2484 C 0 0 0 0 0 0 3.9181 2.0581 -4.2057 O 0 0 0 0 0 0 3.0058 3.0285 -2.3516 N 0 0 0 0 0 0 2.1651 2.4959 -2.5093 H 0 0 0 0 0 0 -2.5617 0.8775 0.5749 N 0 3 0 0 0 0 -2.4556 -0.3446 0.5804 O 0 0 0 0 0 0 -3.6180 1.4702 0.7686 O 0 5 0 0 0 0 1.8098 -0.5990 -1.1599 H 0 0 0 0 0 0 3.4492 -0.4671 -0.5374 H 0 0 0 0 0 0 2.1155 -0.6485 0.5949 H 0 0 0 0 0 0 -0.0656 -0.0224 0.1496 H 0 0 0 0 0 0 -2.3560 3.5940 0.4641 H 0 0 0 0 0 0 -0.3382 4.9315 0.0312 H 0 0 0 0 0 0 2.0458 4.8842 0.1377 H 0 0 0 0 0 0 4.4136 5.1695 -0.1792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04046793 > -15.8727 > 0.000119342 > 1 > ZINC04046793-414 $$$$ ZINC04087485 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.2031 -2.6675 0.0151 C 0 0 0 0 0 0 -4.3433 -3.4957 0.0215 C 0 0 0 0 0 0 -5.6428 -2.9383 0.0391 C 0 0 0 0 0 0 -5.7766 -1.5306 0.0503 C 0 0 0 0 0 0 -4.6385 -0.6999 0.0440 C 0 0 0 0 0 0 -3.3447 -1.2580 0.0264 C 0 0 0 0 0 0 -2.2474 -0.3633 0.0209 N 0 0 0 0 0 0 -1.1008 -0.8498 0.0065 N 0 0 0 0 0 0 -0.0058 0.0481 0.0010 C 0 0 0 0 0 0 1.3046 -0.3337 -0.0128 C 0 0 0 0 0 0 2.0378 0.8342 -0.0138 N 0 0 0 0 0 0 3.0446 0.8970 -0.0226 H 0 0 0 0 0 0 1.2694 1.9484 -0.0014 N 0 0 0 0 0 0 0.0385 1.4784 0.0075 C 0 0 0 0 0 0 -1.0007 2.3136 0.0208 N 0 0 0 0 0 0 1.9213 -1.5772 -0.0244 N 0 0 0 0 0 0 -6.8367 -3.8092 0.0457 N 0 3 0 0 0 0 -7.9420 -3.2767 0.0611 O 0 0 0 0 0 0 -6.6671 -5.0244 0.0356 O 0 5 0 0 0 0 -2.2268 -3.1301 0.0015 H 0 0 0 0 0 0 -4.2172 -4.5689 0.0127 H 0 0 0 0 0 0 -6.7596 -1.0819 0.0638 H 0 0 0 0 0 0 -4.7629 0.3736 0.0528 H 0 0 0 0 0 0 -1.9491 1.9744 0.0251 H 0 0 0 0 0 0 -0.8471 3.3097 0.0218 H 0 0 0 0 0 0 1.3679 -2.4222 -0.0233 H 0 0 0 0 0 0 2.9166 -1.7405 -0.0341 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04087485 > 2.8807 > 0.000227127 > 1 > ZINC04087485-415 $$$$ ZINC04114892 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.6651 1.4173 -0.0713 C 0 0 0 0 0 0 -3.7948 2.2588 -0.0921 C 0 0 0 0 0 0 -3.6298 3.6571 -0.0699 C 0 0 0 0 0 0 -2.3372 4.2107 -0.0271 C 0 0 0 0 0 0 -1.2079 3.3690 -0.0064 C 0 0 0 0 0 0 -1.3614 1.9654 -0.0283 C 0 0 0 0 0 0 -0.1640 1.1100 -0.0059 C 0 0 0 0 0 0 -0.2405 -0.1735 -0.0242 N 0 0 0 0 0 0 0.9017 -0.8505 -0.0011 N 0 0 0 0 0 0 0.9871 -2.2305 -0.0160 C 0 0 0 0 0 0 2.4424 -2.6931 0.0185 C 0 0 0 0 0 0 3.3706 -1.8801 0.0544 O 0 0 0 0 0 0 2.6278 -4.0238 0.0069 N 0 0 0 0 0 0 3.5718 -4.3652 0.0287 H 0 0 0 0 0 0 1.6454 -4.9404 -0.0319 C 0 0 0 0 0 0 1.8699 -6.1433 -0.0408 O 0 0 0 0 0 0 0.3912 -4.4318 -0.0602 N 0 0 0 0 0 0 -0.3747 -5.0908 -0.0897 H 0 0 0 0 0 0 0.0074 -3.0933 -0.0540 N 0 0 0 0 0 0 -4.7130 4.4832 -0.0895 O 0 0 0 0 0 0 -2.8066 0.3456 -0.0887 H 0 0 0 0 0 0 -4.7800 1.8177 -0.1249 H 0 0 0 0 0 0 -2.2126 5.2838 -0.0102 H 0 0 0 0 0 0 -0.2236 3.8127 0.0264 H 0 0 0 0 0 0 0.8090 1.6038 0.0272 H 0 0 0 0 0 0 1.7968 -0.3734 0.0297 H 0 0 0 0 0 0 -5.5406 4.0286 -0.1182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 27 1 0 0 0 M END > ZINC04114892 > 2.26386 > 0.000128027 > 1 > ZINC04114892-416 $$$$ ZINC04116631 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -4.2418 5.3998 7.4958 C 0 0 0 0 0 0 -4.2565 4.1461 6.6161 C 0 0 0 0 0 0 -3.1889 4.1968 5.5182 C 0 0 0 0 0 0 -3.2238 2.9974 4.6973 N 0 0 0 0 0 0 -2.4501 2.6789 3.6354 C 0 0 0 0 0 0 -1.4555 3.6011 3.2246 C 0 0 0 0 0 0 -0.6246 3.3301 2.1233 C 0 0 0 0 0 0 -0.7835 2.1252 1.4231 C 0 0 0 0 0 0 -1.7654 1.1996 1.8070 C 0 0 0 0 0 0 -2.6118 1.4513 2.9129 C 0 0 0 0 0 0 -3.6310 0.4248 3.2504 N 0 3 0 0 0 0 -3.9257 -0.3934 2.3840 O 0 0 0 0 0 0 -4.1353 0.4176 4.3703 O 0 5 0 0 0 0 0.2480 1.7619 0.0084 S 0 0 0 0 0 0 0.9994 0.5269 0.2601 O 0 0 0 0 0 0 0.9188 2.9989 -0.4105 O 0 0 0 0 0 0 -0.8883 1.4073 -1.2032 N 0 0 0 0 0 0 -5.0086 5.3412 8.2686 H 0 0 0 0 0 0 -3.2788 5.5218 7.9927 H 0 0 0 0 0 0 -4.4322 6.2975 6.9068 H 0 0 0 0 0 0 -5.2448 4.0370 6.1669 H 0 0 0 0 0 0 -4.1009 3.2678 7.2444 H 0 0 0 0 0 0 -2.1996 4.2977 5.9681 H 0 0 0 0 0 0 -3.3493 5.0721 4.8864 H 0 0 0 0 0 0 -3.8583 2.2685 5.0178 H 0 0 0 0 0 0 -1.3119 4.5345 3.7481 H 0 0 0 0 0 0 0.1322 4.0378 1.8161 H 0 0 0 0 0 0 -1.8565 0.2847 1.2391 H 0 0 0 0 0 0 -0.4096 0.9038 -1.9473 H 0 0 0 0 0 0 -1.2740 2.2806 -1.5554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC04116631 > -8.14999 > 9.9532e-05 > 1 > ZINC04116631-417 $$$$ ZINC04123853 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 4.9633 -6.8559 -1.6075 C 0 0 0 0 0 0 3.6733 -6.0592 -1.4475 C 0 0 0 0 0 0 2.6112 -6.5774 -1.7888 O 0 0 0 0 0 0 3.7687 -4.6841 -0.8822 C 0 0 0 0 0 0 4.9950 -4.1433 -0.4278 C 0 0 0 0 0 0 5.0418 -2.8413 0.1060 C 0 0 0 0 0 0 3.8691 -2.0689 0.1901 C 0 0 0 0 0 0 2.6392 -2.5911 -0.2656 C 0 0 0 0 0 0 2.5968 -3.8989 -0.7916 C 0 0 0 0 0 0 1.4955 -1.8810 -0.1819 N 0 0 0 0 0 0 1.1818 -0.5604 -0.4747 C 0 0 0 0 0 0 2.0674 0.2581 -0.9488 N 0 0 0 0 0 0 1.7067 1.5668 -1.2146 N 0 3 0 0 0 0 1.2397 1.8429 -2.3147 O 0 0 0 0 0 0 1.8700 2.4134 -0.3423 O 0 5 0 0 0 0 -0.1404 -0.2472 -0.2072 N 0 0 0 0 0 0 5.6675 -6.3155 -2.2393 H 0 0 0 0 0 0 5.4206 -7.0370 -0.6354 H 0 0 0 0 0 0 4.7532 -7.8185 -2.0733 H 0 0 0 0 0 0 5.9125 -4.7110 -0.4779 H 0 0 0 0 0 0 5.9791 -2.4309 0.4531 H 0 0 0 0 0 0 3.9208 -1.0723 0.6057 H 0 0 0 0 0 0 1.6603 -4.3095 -1.1440 H 0 0 0 0 0 0 0.7286 -2.5176 -0.0444 H 0 0 0 0 0 0 -0.5293 0.6710 -0.3835 H 0 0 0 0 0 0 -0.8157 -0.8486 0.2394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC04123853 > 10.2368 > 8.7996e-05 > 1 > ZINC04123853-418 $$$$ ZINC04123859 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.5186 1.9998 1.6606 C 0 0 0 0 0 0 2.2145 1.6993 1.1934 O 0 0 0 0 0 0 1.2669 2.6363 1.2727 C 0 0 0 0 0 0 1.4441 3.7659 1.7248 O 0 0 0 0 0 0 0.1007 2.0995 0.7555 N 0 0 0 0 0 0 -1.1711 2.7129 0.6106 C 0 0 0 0 0 0 -1.5408 3.9147 1.2603 C 0 0 0 0 0 0 -2.8264 4.4565 1.0733 C 0 0 0 0 0 0 -3.7593 3.8085 0.2367 C 0 0 0 0 0 0 -3.4002 2.6021 -0.3964 C 0 0 0 0 0 0 -2.1147 2.0594 -0.2095 C 0 0 0 0 0 0 -4.9948 4.3130 0.0554 N 0 0 0 0 0 0 -5.4699 5.5471 -0.3800 C 0 0 0 0 0 0 -6.7141 5.8897 -0.4707 N 0 0 0 0 0 0 -7.6888 5.0024 -0.0349 N 0 3 0 0 0 0 -8.3607 5.3055 0.9429 O 0 0 0 0 0 0 -7.8454 3.9387 -0.6306 O 0 5 0 0 0 0 -4.4871 6.4368 -0.7598 N 0 0 0 0 0 0 4.1703 1.1366 1.5277 H 0 0 0 0 0 0 3.9451 2.8384 1.1084 H 0 0 0 0 0 0 3.5016 2.2552 2.7210 H 0 0 0 0 0 0 0.2104 1.1633 0.4017 H 0 0 0 0 0 0 -0.8612 4.4371 1.9162 H 0 0 0 0 0 0 -3.0942 5.3707 1.5840 H 0 0 0 0 0 0 -4.1004 2.0875 -1.0388 H 0 0 0 0 0 0 -1.8584 1.1370 -0.7097 H 0 0 0 0 0 0 -5.6810 3.5672 0.0833 H 0 0 0 0 0 0 -3.5006 6.2218 -0.7423 H 0 0 0 0 0 0 -4.6862 7.3652 -1.1040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04123859 > -12.8422 > 7.39036e-05 > 1 > ZINC04123859-419 $$$$ ZINC04140941 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 0.6608 0.6813 0.4248 C 0 0 0 0 0 0 -0.2022 1.1311 1.4578 O 0 0 0 0 0 0 0.3110 1.2690 2.7308 C 0 0 0 0 0 0 1.5992 0.8102 3.1056 C 0 0 0 0 0 0 2.0656 0.9779 4.4232 C 0 0 0 0 0 0 1.2542 1.6085 5.3825 C 0 0 0 0 0 0 -0.0258 2.0665 5.0228 C 0 0 0 0 0 0 -0.5084 1.8903 3.7092 C 0 0 0 0 0 0 -1.7834 2.3838 3.3975 N 0 0 0 0 0 0 -2.7849 1.5768 3.1992 C 0 0 0 0 0 0 -2.6098 0.2200 3.3033 N 0 0 0 0 0 0 -4.1082 1.9183 2.8873 N 0 0 0 0 0 0 -4.5414 3.1201 2.6779 C 0 0 0 0 0 0 -3.8238 4.2917 2.6992 N 0 0 0 0 0 0 -5.8674 3.3035 2.3919 N 0 0 0 0 0 0 0.9749 -0.3500 0.5895 H 0 0 0 0 0 0 1.5410 1.3192 0.3329 H 0 0 0 0 0 0 0.1290 0.7153 -0.5259 H 0 0 0 0 0 0 2.2532 0.3252 2.3980 H 0 0 0 0 0 0 3.0502 0.6269 4.6965 H 0 0 0 0 0 0 1.6123 1.7455 6.3926 H 0 0 0 0 0 0 -0.6455 2.5558 5.7607 H 0 0 0 0 0 0 -1.6924 -0.1838 3.3807 H 0 0 0 0 0 0 -3.3511 -0.4173 3.0757 H 0 0 0 0 0 0 -2.8288 4.2760 2.8933 H 0 0 0 0 0 0 -4.1769 5.2174 2.5245 H 0 0 0 0 0 0 -6.4991 2.5183 2.3483 H 0 0 0 0 0 0 -6.3190 4.1846 2.2131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 M END > ZINC04140941 > -49.6623 > 6.31554e-05 > 1 > ZINC04140941-420 $$$$ ZINC04171323 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.3203 7.5140 -3.1314 C 0 0 0 0 0 0 1.9178 7.3008 -1.8587 C 0 0 0 0 0 0 1.1132 6.4128 -1.2032 C 0 0 0 0 0 0 0.0659 6.0424 -1.9952 O 0 0 0 0 0 0 0.1984 6.7359 -3.1612 C 0 0 0 0 0 0 1.1741 5.7637 0.1402 C 0 0 0 0 0 0 2.0843 4.6157 0.1217 N 0 0 0 0 0 0 1.6331 3.4653 -0.4766 C 0 0 0 0 0 0 2.4920 2.2780 -0.5146 C 0 0 0 0 0 0 3.7263 2.4141 0.0277 C 0 0 0 0 0 0 4.1680 3.5853 0.5933 N 0 0 0 0 0 0 5.0858 3.7278 0.9980 H 0 0 0 0 0 0 3.3539 4.7091 0.6453 C 0 0 0 0 0 0 3.8032 5.7258 1.1538 O 0 0 0 0 0 0 4.6490 1.4397 0.0639 O 0 0 0 0 0 0 2.1291 1.0642 -1.0990 N 0 0 0 0 0 0 0.9886 0.7415 -0.8365 O 0 0 0 0 0 0 1.6632 8.1661 -3.9237 H 0 0 0 0 0 0 2.8206 7.7530 -1.4688 H 0 0 0 0 0 0 -0.5759 6.5760 -3.9005 H 0 0 0 0 0 0 0.1764 5.4779 0.4767 H 0 0 0 0 0 0 1.4866 6.5095 0.8746 H 0 0 0 0 0 0 0.0448 2.5047 -1.3424 H 0 0 0 0 0 0 5.4300 1.7385 0.5043 H 0 0 0 0 0 0 0.4109 3.4049 -1.0539 N 0 3 0 0 0 0 -0.0489 4.2564 -1.3621 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 2 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC04171323 > -1.21685 > 0.000146364 > 1 > ZINC04171323-421 $$$$ ZINC04181337 3D Structure written by MMmdl. 22 22 0 0 1 0 999 V2000 1.9201 2.7000 -0.9101 C 0 0 0 0 0 0 1.2839 1.9931 0.0368 C 0 0 0 0 0 0 -0.1177 1.4418 -0.0981 C 0 0 0 0 0 0 -0.0947 0.0306 0.0166 O 0 0 0 0 0 0 -1.4162 -0.4370 -0.0897 N 0 0 0 0 0 0 -1.4237 -1.7272 -0.0456 C 0 0 0 0 0 0 -2.7251 -2.4528 -0.1270 C 0 0 0 0 0 0 -4.0138 -1.9303 0.2324 C 0 0 0 0 0 0 -4.9403 -2.8333 0.0488 N 0 0 0 0 0 0 -4.2508 -3.9587 -0.4269 O 0 0 0 0 0 0 -2.8742 -3.6968 -0.5215 N 0 0 0 0 0 0 -4.3479 -0.6598 0.7242 N 0 0 0 0 0 0 -0.3007 -2.5207 0.0942 N 0 0 0 0 0 0 1.4495 2.9219 -1.8569 H 0 0 0 0 0 0 2.9240 3.0656 -0.7507 H 0 0 0 0 0 0 1.7831 1.7855 0.9722 H 0 0 0 0 0 0 -0.5430 1.7373 -1.0595 H 0 0 0 0 0 0 -0.7384 1.8779 0.6869 H 0 0 0 0 0 0 -3.6503 0.0720 0.7041 H 0 0 0 0 0 0 -5.3154 -0.3829 0.7774 H 0 0 0 0 0 0 0.6113 -2.0902 0.1227 H 0 0 0 0 0 0 -0.3133 -3.5274 0.0473 H 0 0 0 0 0 0 1 2 2 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 M END > ZINC04181337 > 10.8479 > 7.93511e-05 > 1 > ZINC04181337-422 $$$$ ZINC04181903 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.0929 1.3014 -0.5408 C 0 0 0 0 0 0 0.1744 -0.0968 -0.6889 C 0 0 0 0 0 0 1.3820 -0.7646 -0.4054 C 0 0 0 0 0 0 2.5170 -0.0416 0.0319 C 0 0 0 0 0 0 2.4354 1.3716 0.1782 C 0 0 0 0 0 0 1.2183 2.0307 -0.1077 C 0 0 0 0 0 0 3.5326 2.0398 0.6258 N 0 0 0 0 0 0 4.7680 1.4092 0.8794 C 0 0 0 0 0 0 4.8424 0.0540 0.7530 C 0 0 0 0 0 0 3.7091 -0.6449 0.2866 N 0 0 0 0 0 0 3.6571 -2.0068 0.7648 O 0 5 0 0 0 0 6.1330 -0.7448 0.9313 C 0 0 0 0 0 0 6.0141 -1.5484 2.0758 O 0 0 0 0 0 0 5.8987 2.2731 1.4371 C 0 0 0 0 0 0 6.3846 3.1035 0.4147 O 0 0 0 0 0 0 3.6746 3.4179 0.2116 O 0 5 0 0 0 0 -0.8273 1.8194 -0.7555 H 0 0 0 0 0 0 -0.6819 -0.6619 -1.0196 H 0 0 0 0 0 0 1.4573 -1.8347 -0.5201 H 0 0 0 0 0 0 1.1629 3.1006 0.0137 H 0 0 0 0 0 0 6.2338 -1.4002 0.0659 H 0 0 0 0 0 0 7.0334 -0.1366 0.9517 H 0 0 0 0 0 0 5.0940 -1.8149 1.9428 H 0 0 0 0 0 0 5.4724 2.9066 2.2153 H 0 0 0 0 0 0 6.6952 1.7088 1.9149 H 0 0 0 0 0 0 5.5319 3.3234 0.0166 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 M CHG 2 11 -1 16 -1 M END > ZINC04181903 > 57.9348 > 0.000143213 > 1 > ZINC04181903-423 $$$$ ZINC04207394 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.3452 3.7037 0.5753 C 0 0 0 0 0 0 -3.6063 3.0797 0.6172 C 0 0 0 0 0 0 -3.7247 1.6969 0.3570 C 0 0 0 0 0 0 -2.5679 0.9478 0.0477 C 0 0 0 0 0 0 -1.2986 1.5720 -0.0119 C 0 0 0 0 0 0 -1.1962 2.9514 0.2668 C 0 0 0 0 0 0 -0.0960 0.8688 -0.2934 N 0 0 0 0 0 0 0.0709 -0.2634 -0.9975 C 0 0 0 0 0 0 -0.8396 -0.8682 -1.5605 O 0 0 0 0 0 0 1.4918 -0.7214 -1.0658 C 0 0 0 0 0 0 1.9543 -1.3756 -2.3524 C 0 0 0 0 0 0 1.7420 -2.2154 -1.1177 C 0 0 0 0 0 0 -5.0599 1.0353 0.4115 C 0 0 0 0 0 0 -5.1839 -0.1492 0.9021 N 0 0 0 0 0 0 -6.5514 -0.5744 0.8021 O 0 0 0 0 0 0 -6.1169 1.7345 -0.1181 N 0 0 0 0 0 0 -2.2593 4.7599 0.7850 H 0 0 0 0 0 0 -4.4816 3.6608 0.8695 H 0 0 0 0 0 0 -2.6725 -0.1116 -0.1381 H 0 0 0 0 0 0 -0.2370 3.4474 0.2397 H 0 0 0 0 0 0 0.7518 1.3023 0.0319 H 0 0 0 0 0 0 2.2268 -0.1237 -0.5298 H 0 0 0 0 0 0 1.2336 -1.4876 -3.1616 H 0 0 0 0 0 0 2.9757 -1.1779 -2.6701 H 0 0 0 0 0 0 2.6186 -2.5895 -0.5934 H 0 0 0 0 0 0 0.8810 -2.8827 -1.1098 H 0 0 0 0 0 0 -6.5076 -1.4418 1.1786 H 0 0 0 0 0 0 -6.0307 2.5266 -0.7299 H 0 0 0 0 0 0 -6.9946 1.2359 -0.1638 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC04207394 > -25.9084 > 0.000179915 > 1 > ZINC04207394-424 $$$$ ZINC04290539 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 0.1133 0.9951 -0.1455 C 0 0 0 0 0 0 -0.1972 1.5715 1.2495 C 0 0 1 0 0 0 0.4994 1.1807 1.9912 H 0 0 0 0 0 0 0.0022 3.0965 1.2704 C 0 0 0 0 0 0 1.0269 3.6016 0.8107 O 0 0 0 0 0 0 -0.9759 3.8324 1.8139 N 0 0 0 0 0 0 -0.8750 5.2214 1.8925 N 0 0 0 0 0 0 -1.5504 1.2796 1.6138 O 0 0 0 0 0 0 -1.8860 0.0253 2.0790 C 0 0 0 0 0 0 -3.2475 -0.1915 2.3724 C 0 0 0 0 0 0 -3.6930 -1.4355 2.8577 C 0 0 0 0 0 0 -2.7759 -2.4820 3.0562 C 0 0 0 0 0 0 -1.4125 -2.2820 2.7683 C 0 0 0 0 0 0 -0.9683 -1.0363 2.2831 C 0 0 0 0 0 0 -3.2171 -3.6825 3.5263 O 0 0 0 0 0 0 -0.0195 -0.0850 -0.1798 H 0 0 0 0 0 0 1.1425 1.2071 -0.4378 H 0 0 0 0 0 0 -0.5407 1.4306 -0.9015 H 0 0 0 0 0 0 -1.7987 3.3652 2.1725 H 0 0 0 0 0 0 0.1171 5.4596 1.8550 H 0 0 0 0 0 0 -1.3088 5.6319 1.0677 H 0 0 0 0 0 0 -3.9610 0.6050 2.2226 H 0 0 0 0 0 0 -4.7399 -1.5865 3.0773 H 0 0 0 0 0 0 -0.6963 -3.0766 2.9150 H 0 0 0 0 0 0 0.0839 -0.9287 2.0729 H 0 0 0 0 0 0 -2.5362 -4.3288 3.6297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC04290539 > 2_S_8_4_1_3 > 2.26348 > 0.000102487 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC04290539-425 $$$$ ZINC04301401 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.6488 -5.1086 0.0367 C 0 0 0 0 0 0 -6.7585 -3.6929 0.0469 O 0 0 0 0 0 0 -5.5979 -2.9510 0.0395 C 0 0 0 0 0 0 -5.7375 -1.5497 0.0500 C 0 0 0 0 0 0 -4.6065 -0.7111 0.0434 C 0 0 0 0 0 0 -3.3098 -1.2608 0.0263 C 0 0 0 0 0 0 -3.1612 -2.6693 0.0156 C 0 0 0 0 0 0 -4.2947 -3.5061 0.0222 C 0 0 0 0 0 0 -2.2176 -0.3597 0.0205 N 0 0 0 0 0 0 -1.0680 -0.8392 0.0063 N 0 0 0 0 0 0 0.0212 0.0659 0.0006 C 0 0 0 0 0 0 1.3340 -0.3073 -0.0131 C 0 0 0 0 0 0 2.0595 0.8654 -0.0144 N 0 0 0 0 0 0 3.0658 0.9345 -0.0232 H 0 0 0 0 0 0 1.2840 1.9747 -0.0022 N 0 0 0 0 0 0 0.0560 1.4964 0.0068 C 0 0 0 0 0 0 -0.9889 2.3243 0.0200 N 0 0 0 0 0 0 1.9586 -1.5469 -0.0245 N 0 0 0 0 0 0 -6.1406 -5.4625 -0.8613 H 0 0 0 0 0 0 -6.1219 -5.4739 0.9192 H 0 0 0 0 0 0 -7.6468 -5.5466 0.0444 H 0 0 0 0 0 0 -6.7260 -1.1148 0.0632 H 0 0 0 0 0 0 -4.7398 0.3608 0.0518 H 0 0 0 0 0 0 -2.1824 -3.1253 0.0024 H 0 0 0 0 0 0 -4.1357 -4.5731 0.0136 H 0 0 0 0 0 0 -1.9345 1.9761 0.0260 H 0 0 0 0 0 0 -0.8444 3.3215 0.0223 H 0 0 0 0 0 0 1.4079 -2.3937 -0.0233 H 0 0 0 0 0 0 2.9546 -1.7055 -0.0343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC04301401 > -5.29251 > 0.000156952 > 1 > ZINC04301401-426 $$$$ ZINC04320848 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.6630 2.8319 -1.1438 C 0 0 0 0 0 0 1.3746 1.9605 -0.1655 C 0 0 0 0 0 0 0.0073 1.3603 0.0705 C 0 0 0 0 0 0 -0.0236 -0.0985 0.0765 N 0 0 1 0 0 0 -1.4513 -0.9081 0.5729 S 0 0 0 0 0 0 -1.1546 -2.3457 0.5266 O 0 0 0 0 0 0 -1.9184 -0.2609 1.8069 O 0 0 0 0 0 0 -2.5943 -0.5321 -0.7502 C 0 0 0 0 0 0 -3.5047 0.5491 -0.6043 C 0 0 0 0 0 0 -4.4117 0.8720 -1.6431 C 0 0 0 0 0 0 -4.3585 0.0757 -2.7989 C 0 0 0 0 0 0 -3.4742 -0.9762 -2.9331 C 0 0 0 0 0 0 -2.5631 -1.3220 -1.9237 C 0 0 0 0 0 0 -3.7092 -1.5297 -4.1946 N 0 0 0 0 0 0 -3.2241 -2.3236 -4.5816 H 0 0 0 0 0 0 -4.6911 -0.8535 -4.8117 C 0 0 0 0 0 0 -5.1345 -1.0829 -5.9276 O 0 0 0 0 0 0 -5.0961 0.1221 -3.9833 N 0 0 0 0 0 0 -5.8283 0.7837 -4.1857 H 0 0 0 0 0 0 0.9123 3.1646 -1.8458 H 0 0 0 0 0 0 2.6624 3.2275 -1.2556 H 0 0 0 0 0 0 2.1538 1.6557 0.5201 H 0 0 0 0 0 0 -0.6961 1.7318 -0.6757 H 0 0 0 0 0 0 -0.3485 1.7188 1.0383 H 0 0 0 0 0 0 0.3642 -0.5296 -0.7598 H 0 0 0 0 0 0 -3.5005 1.1234 0.3115 H 0 0 0 0 0 0 -5.1110 1.6900 -1.5462 H 0 0 0 0 0 0 -1.8741 -2.1483 -2.0215 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC04320848 > -22.1105 > 0.000135983 > 1 > 4_S_5_3_25 > 4_S_5_3_25 > ZINC04320848-427 $$$$ ZINC04320857 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -6.1481 3.5479 -0.0313 C 0 0 0 0 0 0 -4.8701 4.1642 0.0282 O 0 0 0 0 0 0 -3.7577 3.3522 0.0375 C 0 0 0 0 0 0 -2.5036 3.9900 0.1007 C 0 0 0 0 0 0 -1.3111 3.2405 0.1149 C 0 0 0 0 0 0 -1.3524 1.8313 0.0654 C 0 0 0 0 0 0 -2.6085 1.1866 0.0019 C 0 0 0 0 0 0 -3.8008 1.9372 -0.0120 C 0 0 0 0 0 0 -0.0919 1.0713 0.0812 C 0 0 0 0 0 0 -0.0674 -0.2137 0.0334 N 0 0 0 0 0 0 1.1216 -0.8032 0.0535 N 0 0 0 0 0 0 1.3077 -2.1985 0.0665 C 0 0 0 0 0 0 2.5708 -2.8412 0.0025 C 0 0 0 0 0 0 2.4273 -4.1368 0.0648 N 0 0 0 0 0 0 1.0354 -4.3280 0.1522 O 0 0 0 0 0 0 0.3570 -3.0945 0.1458 N 0 0 0 0 0 0 3.8165 -2.2125 -0.1244 N 0 0 0 0 0 0 -6.2673 2.9646 -0.9453 H 0 0 0 0 0 0 -6.3219 2.9059 0.8333 H 0 0 0 0 0 0 -6.9193 4.3181 -0.0295 H 0 0 0 0 0 0 -2.4594 5.0686 0.1391 H 0 0 0 0 0 0 -0.3647 3.7588 0.1643 H 0 0 0 0 0 0 -2.6651 0.1077 -0.0361 H 0 0 0 0 0 0 -4.7353 1.4000 -0.0610 H 0 0 0 0 0 0 0.8386 1.6391 0.1359 H 0 0 0 0 0 0 1.9755 -0.2726 0.1269 H 0 0 0 0 0 0 3.8400 -1.3138 -0.5768 H 0 0 0 0 0 0 4.5895 -2.8223 -0.3427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04320857 > 16.0656 > 6.99088e-05 > 1 > ZINC04320857-428 $$$$ ZINC04320896 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.4318 3.4027 0.2083 H 0 0 0 0 0 0 1.5417 1.5921 0.0572 C 0 0 0 0 0 0 0.3711 0.9201 0.0463 N 0 0 0 0 0 0 -0.8249 1.6068 0.0418 N 0 0 0 0 0 0 -1.7491 0.7053 0.0397 C 0 0 0 0 0 0 -3.1786 1.0613 0.0342 C 0 0 0 0 0 0 -3.6170 2.4060 0.0312 C 0 0 0 0 0 0 -4.9925 2.7123 0.0259 C 0 0 0 0 0 0 -5.9576 1.6761 0.0235 C 0 0 0 0 0 0 -5.5165 0.3394 0.0265 C 0 0 0 0 0 0 -4.1427 0.0309 0.0319 C 0 0 0 0 0 0 -7.3187 1.8807 0.0183 O 0 0 0 0 0 0 -7.7999 3.2173 0.0176 C 0 0 0 0 0 0 2.7225 0.9346 0.0614 N 0 0 0 0 0 0 3.8550 1.7538 0.0935 O 0 0 0 0 0 0 0.3413 -0.0915 0.0452 H 0 0 0 0 0 0 -1.5265 -0.3658 0.0420 H 0 0 0 0 0 0 -2.9075 3.2201 0.0330 H 0 0 0 0 0 0 -5.2842 3.7517 0.0238 H 0 0 0 0 0 0 -6.2472 -0.4571 0.0248 H 0 0 0 0 0 0 -3.8457 -1.0079 0.0343 H 0 0 0 0 0 0 -7.4787 3.7576 0.9091 H 0 0 0 0 0 0 -7.4736 3.7585 -0.8714 H 0 0 0 0 0 0 -8.8899 3.2070 0.0144 H 0 0 0 0 0 0 2.9487 -0.0440 0.2142 H 0 0 0 0 0 0 4.1699 1.7747 -0.8034 H 0 0 0 0 0 0 1.5468 2.9318 0.0671 N 0 3 0 0 0 0 0.6705 3.4358 0.0849 H 0 0 0 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 27 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC04320896 > 27.5763 > 0.000101405 > 1 > ZINC04320896-429 $$$$ ZINC04342648 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -5.9567 3.9717 0.0795 C 0 0 0 0 0 0 -4.6642 4.5583 0.1308 O 0 0 0 0 0 0 -3.5553 3.7382 0.0714 C 0 0 0 0 0 0 -3.6492 2.3239 0.0647 C 0 0 0 0 0 0 -2.4914 1.5247 0.0356 C 0 0 0 0 0 0 -1.2041 2.1021 0.0165 C 0 0 0 0 0 0 -1.1172 3.5112 0.0223 C 0 0 0 0 0 0 -2.2662 4.3332 0.0413 C 0 0 0 0 0 0 -2.0856 5.7982 0.0335 N 0 3 0 0 0 0 -1.1413 6.2548 0.6717 O 0 0 0 0 0 0 -2.8472 6.4860 -0.6386 O 0 5 0 0 0 0 0.0124 1.2585 -0.0099 C 0 0 0 0 0 0 -0.0620 -0.1074 0.0079 N 0 0 0 0 0 0 1.2268 -0.3909 -0.0272 C 0 0 0 0 0 0 2.0124 0.6851 -0.0639 N 0 0 0 0 0 0 3.0204 0.7201 -0.0944 H 0 0 0 0 0 0 1.2342 1.7913 -0.0542 N 0 0 0 0 0 0 1.7479 -1.6648 -0.0276 N 0 0 0 0 0 0 -6.7084 4.7610 0.0886 H 0 0 0 0 0 0 -6.0983 3.3940 -0.8349 H 0 0 0 0 0 0 -6.1402 3.3339 0.9451 H 0 0 0 0 0 0 -4.6021 1.8184 0.0890 H 0 0 0 0 0 0 -2.5932 0.4485 0.0327 H 0 0 0 0 0 0 -0.1440 3.9808 0.0055 H 0 0 0 0 0 0 1.1191 -2.4539 0.0024 H 0 0 0 0 0 0 2.7351 -1.8649 -0.0526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04342648 > 1.46626 > 0.000147122 > 1 > ZINC04342648-430 $$$$ ZINC04344088 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.1688 1.1929 0.0669 C 0 0 0 0 0 0 -0.6119 1.5776 1.1889 O 0 0 0 0 0 0 -1.9135 1.1323 1.2587 C 0 0 0 0 0 0 -2.5309 0.3120 0.2826 C 0 0 0 0 0 0 -3.8704 -0.0971 0.4360 C 0 0 0 0 0 0 -4.6181 0.3068 1.5692 C 0 0 0 0 0 0 -4.0020 1.1225 2.5384 C 0 0 0 0 0 0 -2.6633 1.5297 2.3824 C 0 0 0 0 0 0 -5.9665 -0.0654 1.7892 N 0 0 0 0 0 0 -6.5179 -0.7861 0.9351 N 0 0 0 0 0 0 -7.8658 -1.1488 1.1709 C 0 0 0 0 0 0 -8.6632 -1.9572 0.3224 C 0 0 0 0 0 0 -9.8804 -2.1316 0.7902 N 0 0 0 0 0 0 -9.9129 -1.4167 2.0000 O 0 0 0 0 0 0 -8.6992 -0.8348 2.2125 C 0 0 0 0 0 0 -8.5651 -0.0880 3.3716 N 0 0 0 0 0 0 -8.2548 -2.4963 -0.8288 N 0 0 0 0 0 0 0.2802 0.1092 0.0116 H 0 0 0 0 0 0 1.1664 1.6221 0.1589 H 0 0 0 0 0 0 -0.2635 1.5608 -0.8646 H 0 0 0 0 0 0 -1.9984 -0.0186 -0.5955 H 0 0 0 0 0 0 -4.3096 -0.7222 -0.3271 H 0 0 0 0 0 0 -4.5557 1.4408 3.4094 H 0 0 0 0 0 0 -2.2031 2.1551 3.1332 H 0 0 0 0 0 0 -7.7090 0.3820 3.6211 H 0 0 0 0 0 0 -9.3268 0.0188 4.0240 H 0 0 0 0 0 0 -7.3205 -2.3532 -1.1766 H 0 0 0 0 0 0 -8.8878 -3.0594 -1.3751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04344088 > -8.68532 > 0.000171948 > 1 > ZINC04344088-431 $$$$ ZINC04347306 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 1.9055 2.5810 -1.5478 C 0 0 0 0 0 0 1.5317 1.6572 -0.0263 S 0 0 0 0 0 0 1.4210 2.5904 1.1013 O 0 0 0 0 0 0 2.3995 0.4760 0.0372 O 0 0 0 0 0 0 -0.0469 1.0350 -0.3156 N 0 0 0 0 0 0 -1.2288 1.6645 -0.4587 C 0 0 0 0 0 0 -1.3745 3.0579 -0.2745 C 0 0 0 0 0 0 -2.6318 3.6717 -0.4371 C 0 0 0 0 0 0 -3.7641 2.9039 -0.7861 C 0 0 0 0 0 0 -3.6178 1.5124 -0.9710 C 0 0 0 0 0 0 -2.3612 0.8979 -0.8053 C 0 0 0 0 0 0 -5.0969 3.5543 -0.9518 C 0 0 0 0 0 0 -5.9114 3.1485 -1.8636 N 0 0 0 0 0 0 -7.1316 3.9010 -1.7920 O 0 0 0 0 0 0 -5.4106 4.5550 -0.0644 N 0 0 0 0 0 0 1.1894 3.3892 -1.6694 H 0 0 0 0 0 0 2.9099 2.9896 -1.4566 H 0 0 0 0 0 0 1.8605 1.9015 -2.3955 H 0 0 0 0 0 0 -0.0797 0.0285 -0.2789 H 0 0 0 0 0 0 -0.5346 3.6762 0.0037 H 0 0 0 0 0 0 -2.7204 4.7393 -0.3004 H 0 0 0 0 0 0 -4.4753 0.9109 -1.2371 H 0 0 0 0 0 0 -2.2800 -0.1692 -0.9524 H 0 0 0 0 0 0 -7.6174 3.5483 -2.5239 H 0 0 0 0 0 0 -4.8986 4.7783 0.7712 H 0 0 0 0 0 0 -6.3414 4.9426 -0.1299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC04347306 > -80.8561 > 9.79972e-05 > 1 > ZINC04347306-432 $$$$ ZINC04350357 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.6293 3.8283 0.0078 C 0 0 0 0 0 0 1.2714 3.1580 -0.0222 C 0 0 0 0 0 0 1.1528 1.8152 -0.4326 C 0 0 0 0 0 0 -0.1112 1.1937 -0.4622 C 0 0 0 0 0 0 -1.2721 1.9042 -0.0850 C 0 0 0 0 0 0 -1.1438 3.2515 0.3239 C 0 0 0 0 0 0 0.1188 3.8755 0.3549 C 0 0 0 0 0 0 -2.5896 1.2317 -0.1241 C 0 0 0 0 0 0 -3.6961 1.7887 0.1585 N 0 0 0 0 0 0 -4.8119 0.8973 0.0422 N 0 0 0 0 0 0 -5.9317 1.5364 -0.0852 C 0 0 0 0 0 0 -7.1971 0.7513 -0.2022 C 0 0 0 0 0 0 -7.4322 -0.5633 0.3260 C 0 0 0 0 0 0 -8.6472 -0.9571 0.0495 N 0 0 0 0 0 0 -9.2155 0.1141 -0.6561 O 0 0 0 0 0 0 -8.2944 1.1657 -0.7934 N 0 0 0 0 0 0 -6.5618 -1.3900 1.0510 N 0 0 0 0 0 0 -6.0900 2.9109 -0.1040 N 0 0 0 0 0 0 2.8360 4.3027 -0.9518 H 0 0 0 0 0 0 2.6696 4.5924 0.7848 H 0 0 0 0 0 0 3.4180 3.1030 0.2099 H 0 0 0 0 0 0 2.0296 1.2561 -0.7267 H 0 0 0 0 0 0 -0.1839 0.1631 -0.7791 H 0 0 0 0 0 0 -2.0185 3.8131 0.6191 H 0 0 0 0 0 0 0.1964 4.9062 0.6698 H 0 0 0 0 0 0 -2.5636 0.1790 -0.4247 H 0 0 0 0 0 0 -5.5851 -1.1270 1.0873 H 0 0 0 0 0 0 -6.7909 -2.3623 1.1804 H 0 0 0 0 0 0 -5.2839 3.5114 -0.0353 H 0 0 0 0 0 0 -6.9716 3.3709 -0.2678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC04350357 > 23.5528 > 0.000119707 > 1 > ZINC04350357-433 $$$$ ZINC04363319 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.4344 1.4121 0.0020 C 0 0 0 0 0 0 3.6141 2.1789 -0.0560 C 0 0 0 0 0 0 3.5383 3.5698 -0.2625 C 0 0 0 0 0 0 2.2847 4.1904 -0.4105 C 0 0 0 0 0 0 1.1054 3.4231 -0.3524 C 0 0 0 0 0 0 1.1713 2.0299 -0.1460 C 0 0 0 0 0 0 0.0223 1.3274 -0.0960 N 0 0 0 0 0 0 -0.0531 0.0043 0.0937 N 0 0 0 0 0 0 -1.1832 -0.6389 0.1359 C 0 0 0 0 0 0 -2.5588 -0.0307 -0.0159 C 0 0 0 0 0 0 -2.7527 1.1757 -0.2009 O 0 0 0 0 0 0 -3.6042 -0.8770 0.0599 N 0 0 0 0 0 0 -3.5520 -2.2083 0.2566 C 0 0 0 0 0 0 -4.5698 -2.8850 0.3088 O 0 0 0 0 0 0 -2.3319 -2.7613 0.3932 N 0 0 0 0 0 0 -1.1459 -2.1228 0.3542 C 0 0 0 0 0 0 -0.0968 -2.7550 0.4945 O 0 0 0 0 0 0 4.6719 4.3237 -0.3207 O 0 0 0 0 0 0 2.5087 0.3462 0.1610 H 0 0 0 0 0 0 4.5676 1.6861 0.0596 H 0 0 0 0 0 0 2.2271 5.2573 -0.5689 H 0 0 0 0 0 0 0.1524 3.9174 -0.4682 H 0 0 0 0 0 0 -0.8354 1.8663 -0.2139 H 0 0 0 0 0 0 -4.5209 -0.4712 -0.0413 H 0 0 0 0 0 0 -2.2982 -3.7576 0.5402 H 0 0 0 0 0 0 5.4662 3.8244 -0.2114 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 18 26 1 0 0 0 M END > ZINC04363319 > -0.579191 > 0.000197525 > 1 > ZINC04363319-434 $$$$ ZINC04394887 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -4.7592 5.5046 -0.0257 C 0 0 0 0 0 0 -4.8167 4.0833 -0.0780 O 0 0 0 0 0 0 -3.6429 3.3670 0.0453 C 0 0 0 0 0 0 -3.6638 1.9524 0.0407 C 0 0 0 0 0 0 -2.4291 1.2748 0.1219 C 0 0 0 0 0 0 -1.2278 2.0089 0.2044 C 0 0 0 0 0 0 -1.3213 3.4120 0.2330 C 0 0 0 0 0 0 -2.4889 4.0769 0.1405 N 0 0 0 0 0 0 0.0835 1.2971 0.3267 C 0 0 0 0 0 0 0.1506 0.2066 0.8903 O 0 0 0 0 0 0 1.1410 1.8748 -0.2619 N 0 0 0 0 0 0 2.3863 1.2536 -0.2259 N 0 0 0 0 0 0 -4.9143 1.1789 -0.0513 N 0 3 0 0 0 0 -4.8625 0.0898 -0.6136 O 0 0 0 0 0 0 -5.9319 1.6324 0.4595 O 0 5 0 0 0 0 -5.7668 5.9101 -0.1136 H 0 0 0 0 0 0 -4.3437 5.8518 0.9214 H 0 0 0 0 0 0 -4.1657 5.9101 -0.8463 H 0 0 0 0 0 0 -2.4045 0.1939 0.1238 H 0 0 0 0 0 0 -0.4388 4.0287 0.3233 H 0 0 0 0 0 0 1.0560 2.7375 -0.7794 H 0 0 0 0 0 0 2.8609 1.5122 0.6376 H 0 0 0 0 0 0 2.2275 0.2459 -0.1806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC04394887 > -15.897 > 0.000110362 > 1 > ZINC04394887-435 $$$$ ZINC04404113 3D Structure written by MMmdl. 22 22 0 0 1 0 999 V2000 -2.5912 5.4830 0.5981 C 0 0 0 0 0 0 -2.5655 4.0707 0.0173 C 0 0 0 0 0 0 -3.6212 3.4650 -0.3690 N 0 0 0 0 0 0 -4.7692 4.3066 -0.2203 O 0 0 0 0 0 0 -1.2336 3.4029 -0.0419 C 0 0 0 0 0 0 -0.0844 4.1521 -0.4049 C 0 0 0 0 0 0 1.1917 3.5540 -0.4666 C 0 0 0 0 0 0 1.3307 2.1887 -0.1697 C 0 0 0 0 0 0 0.2042 1.4316 0.1760 C 0 0 0 0 0 0 -1.0712 2.0166 0.2360 C 0 0 0 0 0 0 -2.1139 1.1910 0.5695 O 0 0 0 0 0 0 0.3290 0.1059 0.4574 O 0 0 0 0 0 0 2.5338 1.5589 -0.2103 O 0 0 0 0 0 0 -2.7644 6.2112 -0.1940 H 0 0 0 0 0 0 -3.3843 5.5812 1.3398 H 0 0 0 0 0 0 -1.6575 5.7289 1.1027 H 0 0 0 0 0 0 -5.4513 3.8047 -0.6456 H 0 0 0 0 0 0 -0.1718 5.2007 -0.6489 H 0 0 0 0 0 0 2.0588 4.1368 -0.7422 H 0 0 0 0 0 0 -2.9429 1.6379 0.4265 H 0 0 0 0 0 0 -0.5555 -0.1817 0.6593 H 0 0 0 0 0 0 2.3609 0.6527 0.0214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 17 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 M END > ZINC04404113 > -5.52171 > 0.000123983 > 1 > ZINC04404113-436 $$$$ ZINC04412755 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -0.0730 -0.3511 -0.0156 C 0 0 0 0 0 0 -0.0377 1.1565 0.1673 C 0 0 0 0 0 0 -1.1010 1.8912 0.1757 N 0 0 0 0 0 0 -2.3072 1.3579 0.0219 N 0 0 0 0 0 0 -3.4697 2.1173 0.0258 C 0 0 0 0 0 0 -3.4440 3.4045 0.1817 N 0 0 0 0 0 0 -4.6323 4.1086 0.1771 N 0 3 0 0 0 0 -5.2221 4.2846 1.2384 O 0 0 0 0 0 0 -5.0633 4.5389 -0.8879 O 0 5 0 0 0 0 -4.6107 1.3534 -0.1507 N 0 0 0 0 0 0 1.2781 1.8286 0.3460 C 0 0 0 0 0 0 2.4851 1.0859 0.3473 C 0 0 0 0 0 0 3.7287 1.7253 0.5167 C 0 0 0 0 0 0 3.7900 3.1187 0.6879 C 0 0 0 0 0 0 2.6039 3.8748 0.6897 C 0 0 0 0 0 0 1.3612 3.2339 0.5202 C 0 0 0 0 0 0 4.9998 3.7239 0.8506 O 0 0 0 0 0 0 0.3701 -0.8468 0.8485 H 0 0 0 0 0 0 -1.0674 -0.7734 -0.1404 H 0 0 0 0 0 0 0.5005 -0.6380 -0.8975 H 0 0 0 0 0 0 -2.3488 0.3604 -0.1005 H 0 0 0 0 0 0 -4.6453 0.3540 -0.2728 H 0 0 0 0 0 0 -5.5374 1.7599 -0.1713 H 0 0 0 0 0 0 2.4854 0.0148 0.2192 H 0 0 0 0 0 0 4.6398 1.1446 0.5153 H 0 0 0 0 0 0 2.6301 4.9466 0.8198 H 0 0 0 0 0 0 0.4669 3.8413 0.5260 H 0 0 0 0 0 0 4.9455 4.6609 0.9586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC04412755 > 9.21752 > 0.000116414 > 1 > ZINC04412755-437 $$$$ ZINC04418888 3D Structure written by MMmdl. 20 20 0 0 1 0 999 V2000 2.4948 2.2465 0.0259 C 0 0 0 0 0 0 1.3411 1.8575 -0.0683 C 0 0 0 0 0 0 -0.0419 1.3703 -0.1787 C 0 0 0 0 0 0 -0.0487 -0.0382 -0.0237 O 0 0 0 0 0 0 -1.3784 -0.4816 -0.1340 N 0 0 0 0 0 0 -1.4161 -1.7669 -0.0193 C 0 0 0 0 0 0 -2.7313 -2.4683 -0.0924 C 0 0 0 0 0 0 -4.0160 -1.8994 0.2054 C 0 0 0 0 0 0 -4.9579 -2.7915 0.0495 N 0 0 0 0 0 0 -4.2829 -3.9561 -0.3456 O 0 0 0 0 0 0 -2.8989 -3.7290 -0.4205 N 0 0 0 0 0 0 -4.3330 -0.5965 0.6175 N 0 0 0 0 0 0 -0.3148 -2.5747 0.1929 N 0 0 0 0 0 0 3.5048 2.5792 0.1091 H 0 0 0 0 0 0 -0.4328 1.6617 -1.1551 H 0 0 0 0 0 0 -0.6404 1.8555 0.5943 H 0 0 0 0 0 0 -3.6188 0.1181 0.5766 H 0 0 0 0 0 0 -5.2951 -0.2970 0.6339 H 0 0 0 0 0 0 0.6050 -2.1617 0.2301 H 0 0 0 0 0 0 -0.3488 -3.5818 0.2079 H 0 0 0 0 0 0 1 2 3 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 17 1 0 0 0 12 18 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 M END > ZINC04418888 > 12.6141 > 0.000104977 > 1 > ZINC04418888-438 $$$$ ZINC04430431 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0219 1.2440 -0.0814 C 0 0 0 0 0 0 -0.7963 1.6142 1.1671 C 0 0 0 0 0 0 -2.1401 1.7410 1.1815 C 0 0 0 0 0 0 -2.8464 2.1035 2.4271 C 0 0 0 0 0 0 -1.9737 2.3026 3.6226 C 0 0 0 0 0 0 -2.5304 2.6434 4.8753 C 0 0 0 0 0 0 -1.7023 2.8433 6.0021 C 0 0 0 0 0 0 -0.3043 2.6707 5.8692 C 0 0 0 0 0 0 0.2584 2.3270 4.6239 C 0 0 0 0 0 0 -0.5700 2.1447 3.4988 C 0 0 0 0 0 0 -0.0304 1.8155 2.3071 N 0 0 0 0 0 0 -2.3195 3.1897 7.3271 C 0 0 0 0 0 0 -3.4256 2.7601 7.6510 O 0 0 0 0 0 0 -1.6172 4.0373 8.0909 N 0 0 0 0 0 0 -2.1001 4.4419 9.3348 N 0 0 0 0 0 0 -4.0709 2.2348 2.4619 O 0 0 0 0 0 0 -0.3504 0.2733 -0.4550 H 0 0 0 0 0 0 1.0517 1.1885 0.1013 H 0 0 0 0 0 0 -0.1926 1.9837 -0.8645 H 0 0 0 0 0 0 -2.7323 1.5830 0.2927 H 0 0 0 0 0 0 -3.6027 2.7539 4.9734 H 0 0 0 0 0 0 0.3477 2.7837 6.7230 H 0 0 0 0 0 0 1.3278 2.1980 4.5431 H 0 0 0 0 0 0 -0.7350 4.4030 7.7658 H 0 0 0 0 0 0 -2.6773 5.2719 9.2099 H 0 0 0 0 0 0 -2.7190 3.7060 9.6784 H 0 0 0 0 0 0 0.9728 1.7036 2.2538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC04430431 > 14.5327 > 0.000157003 > 1 > ZINC04430431-439 $$$$ ZINC04430431 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0136 1.1990 -0.0486 C 0 0 0 0 0 0 -0.7374 1.6206 1.2114 C 0 0 0 0 0 0 -2.1219 1.8592 1.2017 C 0 0 0 0 0 0 -2.7477 2.2420 2.3963 C 0 0 0 0 0 0 -1.9647 2.3787 3.5643 C 0 0 0 0 0 0 -2.5364 2.7721 4.7976 C 0 0 0 0 0 0 -1.7371 2.9083 5.9533 C 0 0 0 0 0 0 -0.3570 2.6163 5.8679 C 0 0 0 0 0 0 0.2121 2.2310 4.6376 C 0 0 0 0 0 0 -0.5709 2.1087 3.4731 C 0 0 0 0 0 0 0.0197 1.7387 2.3184 N 0 0 0 0 0 0 -2.3759 3.3117 7.2542 C 0 0 0 0 0 0 -3.5482 3.0283 7.4985 O 0 0 0 0 0 0 -1.6197 4.0525 8.0751 N 0 0 0 0 0 0 -2.1289 4.5133 9.2883 N 0 0 0 0 0 0 -4.0955 2.4677 2.3886 O 0 0 0 0 0 0 -0.0169 0.1127 -0.1360 H 0 0 0 0 0 0 1.0225 1.5392 -0.0351 H 0 0 0 0 0 0 -0.4951 1.6189 -0.9317 H 0 0 0 0 0 0 -2.7011 1.7487 0.2961 H 0 0 0 0 0 0 -3.5923 2.9775 4.8821 H 0 0 0 0 0 0 0.2762 2.6733 6.7415 H 0 0 0 0 0 0 1.2665 2.0113 4.5692 H 0 0 0 0 0 0 -0.6901 4.3318 7.7995 H 0 0 0 0 0 0 -3.1332 4.6522 9.1687 H 0 0 0 0 0 0 -2.0175 3.7842 9.9908 H 0 0 0 0 0 0 -4.4457 2.6462 3.2467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC04430431 > -12.2038 > 0.000134179 > 1 > ZINC04430431-440 $$$$ ZINC04440352 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.7384 6.0311 2.0735 C 0 0 0 0 0 0 -0.3342 5.0615 2.1492 N 0 0 0 0 0 0 -0.1506 3.9030 1.6565 C 0 0 0 0 0 0 1.0613 3.4486 1.0148 N 0 0 0 0 0 0 1.1730 2.2855 0.5589 N 0 0 0 0 0 0 0.1165 1.3625 0.6705 C 0 0 0 0 0 0 -1.0364 1.7641 1.2422 C 0 0 0 0 0 0 -1.2100 3.0267 1.7583 O 0 0 0 0 0 0 -2.1385 0.9445 1.3772 N 0 0 0 0 0 0 0.2881 0.1160 0.0919 N 0 0 0 0 0 0 1.3886 -0.6434 -0.0789 C 0 0 0 0 0 0 2.6311 -0.3998 0.5504 C 0 0 0 0 0 0 3.7232 -1.2586 0.3185 C 0 0 0 0 0 0 3.5794 -2.3705 -0.5332 C 0 0 0 0 0 0 2.3393 -2.6305 -1.1472 C 0 0 0 0 0 0 1.2455 -1.7726 -0.9148 C 0 0 0 0 0 0 0.0320 -2.0312 -1.4939 O 0 0 0 0 0 0 1.6292 5.6899 2.6048 H 0 0 0 0 0 0 1.0122 6.2505 1.0395 H 0 0 0 0 0 0 0.4266 6.9696 2.5323 H 0 0 0 0 0 0 -1.9884 -0.0530 1.3494 H 0 0 0 0 0 0 -2.8881 1.2428 1.9839 H 0 0 0 0 0 0 -0.5234 -0.3063 -0.3410 H 0 0 0 0 0 0 2.7616 0.4350 1.2212 H 0 0 0 0 0 0 4.6709 -1.0631 0.7992 H 0 0 0 0 0 0 4.4188 -3.0279 -0.7090 H 0 0 0 0 0 0 2.2385 -3.4926 -1.7893 H 0 0 0 0 0 0 0.0575 -2.7581 -2.0964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 M END > ZINC04440352 > -0.385135 > 9.26457e-05 > 1 > ZINC04440352-441 $$$$ ZINC04443675 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 0.5833 3.6030 -1.0427 C 0 0 0 0 0 0 1.5806 4.3920 -1.6510 C 0 0 0 0 0 0 2.8625 3.8519 -1.8638 C 0 0 0 0 0 0 3.1376 2.5333 -1.4721 C 0 0 0 0 0 0 2.1464 1.7450 -0.8611 C 0 0 0 0 0 0 0.8581 2.2765 -0.6339 C 0 0 0 0 0 0 -0.1549 1.4143 0.0044 C 0 0 0 0 0 0 -1.0643 1.6725 0.9740 C 0 0 0 0 0 0 -1.9712 0.6298 1.3295 C 0 0 0 0 0 0 -2.7441 -0.1834 1.6172 N 0 0 0 0 0 0 -1.1711 2.9382 1.7095 C 0 0 0 0 0 0 -0.3334 3.8311 1.7461 O 0 0 0 0 0 0 -2.2907 3.1036 2.4139 N 0 0 0 0 0 0 4.3886 2.0583 -1.7064 O 0 0 0 0 0 0 3.8611 4.5781 -2.4491 O 0 0 0 0 0 0 -0.3969 4.0287 -0.8873 H 0 0 0 0 0 0 1.3484 5.4042 -1.9454 H 0 0 0 0 0 0 2.3844 0.7343 -0.5639 H 0 0 0 0 0 0 -0.1856 0.4167 -0.4107 H 0 0 0 0 0 0 -3.0225 2.4090 2.4514 H 0 0 0 0 0 0 -2.3718 3.9620 2.9374 H 0 0 0 0 0 0 4.8559 2.7798 -2.1124 H 0 0 0 0 0 0 3.6035 5.4668 -2.6413 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 M END > ZINC04443675 > -15.3698 > 0.000115278 > 1 > ZINC04443675-442 $$$$ ZINC04464070 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.4945 2.5909 1.7662 C 0 0 0 0 0 0 1.2562 1.4822 0.7537 C 0 0 0 0 0 0 0.0493 1.2033 0.2024 C 0 0 0 0 0 0 -1.2993 1.9028 0.4305 C 0 0 2 0 0 0 -1.7431 1.7456 1.8938 C 0 0 0 0 0 0 -1.6193 0.6813 2.5792 N 0 0 0 0 0 0 -2.1407 0.9277 3.8876 O 0 0 0 0 0 0 -2.3811 1.3070 -0.4918 C 0 0 0 0 0 0 -2.5899 -0.0937 -0.5378 C 0 0 0 0 0 0 -3.5732 -0.6530 -1.3764 C 0 0 0 0 0 0 -4.3699 0.1818 -2.1805 C 0 0 0 0 0 0 -4.1853 1.5757 -2.1388 C 0 0 0 0 0 0 -3.2014 2.1344 -1.2997 C 0 0 0 0 0 0 -1.1005 3.2751 0.1327 O 0 0 0 0 0 0 2.4130 0.7711 0.4613 N 0 0 0 0 0 0 2.3274 -0.3670 -0.3587 O 0 0 0 0 0 0 0.9207 2.4098 2.6753 H 0 0 0 0 0 0 2.5432 2.6668 2.0549 H 0 0 0 0 0 0 1.1982 3.5589 1.3623 H 0 0 0 0 0 0 -0.0004 0.3816 -0.4954 H 0 0 0 0 0 0 -2.1929 2.6495 2.3160 H 0 0 0 0 0 0 -2.0217 0.0899 4.3130 H 0 0 0 0 0 0 -1.9965 -0.7500 0.0839 H 0 0 0 0 0 0 -3.7190 -1.7234 -1.3972 H 0 0 0 0 0 0 -5.1272 -0.2459 -2.8216 H 0 0 0 0 0 0 -4.8037 2.2198 -2.7472 H 0 0 0 0 0 0 -3.0957 3.2092 -1.2791 H 0 0 0 0 0 0 -0.6239 3.3113 -0.6808 H 0 0 0 0 0 0 3.2764 0.8435 0.9890 H 0 0 0 0 0 0 2.5606 -0.0855 -1.2328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC04464070 > 4_R_14_5_8_3 > 42.2865 > 5.72527e-05 > 1 > 4_R_14_5_8_3 > 4_R_14_5_8_3 > ZINC04464070-443 $$$$ ZINC04464084 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.7855 0.8264 2.8940 C 0 0 0 0 0 0 1.5701 2.0925 2.5949 C 0 0 0 0 0 0 1.9914 2.4515 1.3585 C 0 0 0 0 0 0 1.7899 1.7224 0.0310 C 0 0 2 0 0 0 0.3434 1.4196 -0.2954 C 0 0 0 0 0 0 -0.7331 2.3165 -0.4107 C 0 0 0 0 0 0 -2.0073 1.7876 -0.7206 C 0 0 0 0 0 0 -2.1847 0.3942 -0.9114 C 0 0 0 0 0 0 -1.0918 -0.4953 -0.7991 C 0 0 0 0 0 0 0.1632 0.0551 -0.4894 C 0 0 0 0 0 0 1.3880 -0.5955 -0.3293 N 0 0 0 0 0 0 2.3555 0.2881 -0.0616 C 0 0 0 0 0 0 3.5550 0.0310 0.0161 O 0 0 0 0 0 0 2.4016 2.4754 -0.9942 O 0 0 0 0 0 0 1.8190 2.8463 3.7344 N 0 0 0 0 0 0 2.6308 3.9886 3.6364 O 0 0 0 0 0 0 1.3565 -0.0579 2.6117 H 0 0 0 0 0 0 0.5479 0.7321 3.9542 H 0 0 0 0 0 0 -0.1593 0.8196 2.3502 H 0 0 0 0 0 0 2.5504 3.3693 1.2591 H 0 0 0 0 0 0 -0.5807 3.3765 -0.2696 H 0 0 0 0 0 0 -2.8524 2.4540 -0.8171 H 0 0 0 0 0 0 -3.1651 0.0087 -1.1507 H 0 0 0 0 0 0 -1.2225 -1.5570 -0.9493 H 0 0 0 0 0 0 1.5318 -1.5800 -0.4790 H 0 0 0 0 0 0 3.3123 2.2098 -0.9849 H 0 0 0 0 0 0 1.6302 2.5451 4.6842 H 0 0 0 0 0 0 2.0475 4.7177 3.4744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC04464084 > 4_S_14_12_5_3 > 25.1842 > 0.000119105 > 1 > 4_S_14_12_5_3 > 4_S_14_12_5_3 > ZINC04464084-444 $$$$ ZINC04464111 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.0897 0.4740 0.2297 C 0 0 0 0 0 0 0.0395 1.8787 -0.3473 C 0 0 0 0 0 0 -1.2093 2.5148 -0.5115 C 0 0 0 0 0 0 -1.2805 3.8196 -1.0347 C 0 0 0 0 0 0 -0.1018 4.4951 -1.4001 C 0 0 0 0 0 0 1.1469 3.8659 -1.2417 C 0 0 0 0 0 0 1.2262 2.5602 -0.7092 C 0 0 0 0 0 0 2.4195 1.9524 -0.5741 N 0 0 0 0 0 0 3.6120 2.2480 0.0675 C 0 0 0 0 0 0 4.6080 1.4287 0.1215 N 0 0 0 0 0 0 4.2610 0.2042 -0.5439 O 0 0 0 0 0 0 3.7621 3.5780 0.7228 C 0 0 0 0 0 0 4.8851 4.4481 0.5440 C 0 0 0 0 0 0 4.7492 5.5281 1.2662 N 0 0 0 0 0 0 3.5282 5.3545 1.9351 O 0 0 0 0 0 0 2.9404 4.1274 1.5867 N 0 0 0 0 0 0 6.0135 4.2702 -0.2712 N 0 0 0 0 0 0 0.7513 0.4422 1.0962 H 0 0 0 0 0 0 -0.8968 0.1407 0.5526 H 0 0 0 0 0 0 0.4573 -0.2319 -0.5150 H 0 0 0 0 0 0 -2.1214 2.0072 -0.2333 H 0 0 0 0 0 0 -2.2396 4.3027 -1.1547 H 0 0 0 0 0 0 -0.1539 5.4963 -1.8022 H 0 0 0 0 0 0 2.0425 4.3954 -1.5326 H 0 0 0 0 0 0 2.4104 0.9797 -0.8481 H 0 0 0 0 0 0 5.0412 -0.3197 -0.4151 H 0 0 0 0 0 0 6.2082 3.3524 -0.6454 H 0 0 0 0 0 0 6.7982 4.8919 -0.1516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04464111 > 17.5745 > 9.28599e-05 > 1 > ZINC04464111-445 $$$$ ZINC04465821 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 1.2626 3.2847 -0.9203 C 0 0 0 0 0 0 2.5985 3.7230 -0.9889 C 0 0 0 0 0 0 3.5697 3.2445 -0.0763 C 0 0 0 0 0 0 3.1663 2.3407 0.9408 C 0 0 0 0 0 0 1.8255 1.9062 1.0069 C 0 0 0 0 0 0 0.8768 2.3712 0.0774 C 0 0 0 0 0 0 -0.4130 1.9363 0.1574 O 0 0 0 0 0 0 4.0589 1.8695 1.8656 O 0 0 0 0 0 0 4.9746 3.7126 -0.1475 C 0 0 0 0 0 0 5.6900 3.8574 -1.2128 N 0 0 0 0 0 0 5.2151 3.4350 -2.4132 N 0 0 0 0 0 0 5.8303 3.5952 -3.5896 C 0 0 0 0 0 0 6.9260 4.1329 -3.7722 O 0 0 0 0 0 0 5.0325 3.0331 -4.7892 C 0 0 0 0 0 0 3.9039 2.5625 -4.6553 O 0 0 0 0 0 0 5.6663 3.1103 -5.9525 N 0 0 0 0 0 0 0.5447 3.6619 -1.6342 H 0 0 0 0 0 0 2.8707 4.4451 -1.7453 H 0 0 0 0 0 0 1.5095 1.2120 1.7715 H 0 0 0 0 0 0 -0.9808 2.2791 -0.5162 H 0 0 0 0 0 0 3.6885 1.2516 2.4776 H 0 0 0 0 0 0 5.4504 3.9468 0.8055 H 0 0 0 0 0 0 4.3228 2.9583 -2.4228 H 0 0 0 0 0 0 6.5870 3.5304 -5.9184 H 0 0 0 0 0 0 5.2392 2.7747 -6.7974 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC04465821 > 5.50534 > 3.73916e-05 > 1 > ZINC04465821-446 $$$$ ZINC04477398 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.0384 1.4982 -1.1725 C 0 0 0 0 0 0 -0.1022 2.7988 -0.6336 C 0 0 0 0 0 0 0.7826 3.2021 0.3924 C 0 0 0 0 0 0 1.7345 2.2700 0.8660 C 0 0 0 0 0 0 1.8008 0.9683 0.3302 C 0 0 0 0 0 0 0.9132 0.5723 -0.6974 C 0 0 0 0 0 0 0.9288 -0.6706 -1.2345 N 0 0 0 0 0 0 2.0158 -1.4444 -1.2353 N 0 0 0 0 0 0 2.1135 -2.4522 -0.4325 C 0 0 0 0 0 0 1.1893 -2.9357 0.5784 C 0 0 0 0 0 0 1.7441 -4.0292 1.1392 N 0 0 0 0 0 0 3.0004 -4.2813 0.5441 N 0 0 0 0 0 0 3.2464 -3.3487 -0.3979 C 0 0 0 0 0 0 0.7139 4.5656 0.9601 N 0 3 0 0 0 0 -0.1264 5.3340 0.5083 O 0 0 0 0 0 0 1.4948 4.8477 1.8620 O 0 5 0 0 0 0 -0.7342 1.2375 -1.9585 H 0 0 0 0 0 0 -0.8359 3.4974 -1.0135 H 0 0 0 0 0 0 2.4250 2.5639 1.6448 H 0 0 0 0 0 0 2.5546 0.3006 0.7159 H 0 0 0 0 0 0 0.4511 -0.5784 -2.1341 H 0 0 0 0 0 0 -0.6655 -2.6585 1.5660 H 0 0 0 0 0 0 1.3481 -4.6006 1.8785 H 0 0 0 0 0 0 3.6013 -5.0555 0.8082 H 0 0 0 0 0 0 5.1347 -3.8281 -1.2008 H 0 0 0 0 0 0 0.0088 -2.3568 0.8721 N 0 3 0 0 0 0 -0.2003 -1.5198 0.3204 H 0 0 0 0 0 0 4.3259 -3.2157 -1.1982 N 0 3 0 0 0 0 4.3362 -2.4404 -1.8606 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 28 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 22 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 M CHG 4 14 1 16 -1 26 1 28 1 M END > ZINC04477398 > 160.663 > 8.56726e-05 > 1 > ZINC04477398-447 $$$$ ZINC04626004 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4488 0.5657 -0.2495 C 0 0 0 0 0 0 -1.2930 1.5449 -0.1507 C 0 0 0 0 0 0 0.0275 1.0547 -0.0848 C 0 0 0 0 0 0 1.1149 1.9430 0.0093 C 0 0 0 0 0 0 0.8970 3.3348 0.0434 C 0 0 0 0 0 0 -0.4244 3.8257 -0.0292 C 0 0 0 0 0 0 -1.5199 2.9411 -0.1233 C 0 0 0 0 0 0 -2.9274 3.5065 -0.1933 C 0 0 0 0 0 0 1.9606 4.1585 0.1195 N 0 0 0 0 0 0 2.1646 5.4273 0.6500 C 0 0 0 0 0 0 3.3741 5.9862 0.6154 N 0 0 0 0 0 0 4.2242 5.6101 0.2252 H 0 0 0 0 0 0 3.3125 7.2054 1.1946 N 0 0 0 0 0 0 2.0287 7.2834 1.5443 C 0 0 0 0 0 0 1.2589 6.2032 1.2297 N 0 0 0 0 0 0 1.4670 8.3852 2.1923 N 0 0 0 0 0 0 1.9740 9.5899 2.6238 C 0 0 0 0 0 0 1.2491 10.4777 3.2122 N 0 0 0 0 0 0 -0.1004 10.0026 3.3245 O 0 0 0 0 0 0 -3.1188 0.6799 0.6028 H 0 0 0 0 0 0 -3.0171 0.7370 -1.1638 H 0 0 0 0 0 0 -2.0976 -0.4663 -0.2625 H 0 0 0 0 0 0 0.2154 -0.0087 -0.1042 H 0 0 0 0 0 0 2.1145 1.5383 0.0621 H 0 0 0 0 0 0 -0.6054 4.8903 -0.0161 H 0 0 0 0 0 0 -3.4132 3.2089 -1.1226 H 0 0 0 0 0 0 -3.5255 3.1465 0.6439 H 0 0 0 0 0 0 -2.9211 4.5962 -0.1535 H 0 0 0 0 0 0 2.8068 3.6994 -0.1714 H 0 0 0 0 0 0 0.4829 8.2758 2.3860 H 0 0 0 0 0 0 3.0381 9.7413 2.4317 H 0 0 0 0 0 0 -0.5232 10.7256 3.7675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC04626004 > -53.1669 > 0.000122511 > 1 > ZINC04626004-448 $$$$ ZINC04627916 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.1756 1.0926 -0.0867 C 0 0 0 0 0 0 -0.7600 1.6115 1.2089 C 0 0 0 0 0 0 0.0507 1.8046 2.3406 C 0 0 0 0 0 0 -0.5391 2.2879 3.5244 C 0 0 0 0 0 0 -1.9243 2.5550 3.5403 C 0 0 0 0 0 0 -2.5864 3.0430 4.6973 C 0 0 0 0 0 0 -3.9690 3.3088 4.6411 C 0 0 0 0 0 0 -4.6966 3.0879 3.4615 C 0 0 0 0 0 0 -4.0434 2.6044 2.3177 C 0 0 0 0 0 0 -2.6550 2.3339 2.3381 C 0 0 0 0 0 0 -2.0820 1.8652 1.2012 N 0 0 0 0 0 0 -4.7442 2.3750 1.1643 O 0 0 0 0 0 0 -6.0182 3.3251 3.4263 N 0 0 0 0 0 0 -4.6419 3.8025 5.7159 O 0 0 0 0 0 0 -1.9621 3.2784 5.8664 N 0 0 0 0 0 0 -0.2986 0.0114 -0.1468 H 0 0 0 0 0 0 0.8874 1.3235 -0.1562 H 0 0 0 0 0 0 -0.6744 1.5435 -0.9453 H 0 0 0 0 0 0 1.1109 1.5933 2.3069 H 0 0 0 0 0 0 0.0637 2.4588 4.4039 H 0 0 0 0 0 0 -4.0894 2.0674 0.5423 H 0 0 0 0 0 0 -6.5406 2.7117 4.0344 H 0 0 0 0 0 0 -6.3162 3.1687 2.4675 H 0 0 0 0 0 0 -5.4775 4.0752 5.3536 H 0 0 0 0 0 0 -1.3572 2.5545 6.2212 H 0 0 0 0 0 0 -2.6375 3.5898 6.5592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC04627916 > -23.1605 > 0.000118585 > 1 > ZINC04627916-449 $$$$ ZINC04628396 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.2556 1.5029 -0.0337 C 0 0 0 0 0 0 2.3322 0.1057 -0.0657 C 0 0 0 0 0 0 1.1116 -0.6181 -0.0813 C 0 0 0 0 0 0 1.3536 -1.9843 -0.0938 N 0 0 0 0 0 0 2.6831 -2.0253 -0.0829 C 0 0 0 0 0 0 3.3424 -0.8497 -0.0750 N 0 0 0 0 0 0 4.7826 -0.6424 -0.0789 C 0 0 0 0 0 0 5.3440 -0.3318 1.3216 C 0 0 1 0 0 0 5.0740 -1.1290 2.0170 H 0 0 0 0 0 0 6.8667 -0.1316 1.3428 C 0 0 0 0 0 0 7.2305 0.3286 2.6354 O 0 0 0 0 0 0 4.8177 0.8799 1.8084 O 0 0 0 0 0 0 -0.0907 -0.0373 -0.0873 N 0 0 0 0 0 0 -0.0200 1.2890 -0.0770 C 0 0 0 0 0 0 1.0402 2.0864 -0.0485 N 0 0 0 0 0 0 -1.2130 1.9342 -0.0961 N 0 0 0 0 0 0 3.1329 2.1309 0.0043 H 0 0 0 0 0 0 3.2057 -2.9717 -0.0880 H 0 0 0 0 0 0 5.2602 -1.5370 -0.4812 H 0 0 0 0 0 0 5.0125 0.1695 -0.7704 H 0 0 0 0 0 0 7.3837 -1.0655 1.1165 H 0 0 0 0 0 0 7.1745 0.6035 0.5965 H 0 0 0 0 0 0 8.1689 0.4541 2.6644 H 0 0 0 0 0 0 5.4164 1.1127 2.5143 H 0 0 0 0 0 0 -2.0320 1.3883 0.1149 H 0 0 0 0 0 0 -1.2048 2.9117 0.1437 H 0 0 0 0 0 0 1 15 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC04628396 > 8_S_12_10_7_9 > -90.8335 > 5.88928e-05 > 1 > 8_S_12_10_7_9 > 8_S_12_10_7_9 > ZINC04628396-450 $$$$ ZINC04633700 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1137 -2.1120 0.6563 C 0 0 0 0 0 0 1.1846 -1.9712 0.5960 N 0 0 0 0 0 0 1.3468 -0.6432 0.2265 C 0 0 0 0 0 0 2.4734 0.1759 -0.0242 C 0 0 0 0 0 0 2.2770 1.4640 -0.3819 N 0 0 0 0 0 0 1.0292 1.9235 -0.4906 C 0 0 0 0 0 0 -0.1247 1.2941 -0.2871 N 0 0 0 0 0 0 0.0862 -0.0049 0.0745 C 0 0 0 0 0 0 -0.8519 -0.9802 0.3695 N 0 0 0 0 0 0 -2.3014 -0.8420 0.3330 C 0 0 1 0 0 0 -2.5306 0.2024 0.5527 H 0 0 0 0 0 0 -2.8621 -1.1685 -1.0672 C 0 0 0 0 0 0 -2.9899 -2.6829 -1.2976 C 0 0 0 0 0 0 -3.9203 -3.3482 -0.2588 C 0 0 2 0 0 0 -4.9496 -3.0981 -0.5216 H 0 0 0 0 0 0 -3.7004 -2.7845 1.1403 C 0 0 0 0 0 0 -2.9766 -1.6825 1.4053 C 0 0 0 0 0 0 -3.7802 -4.8810 -0.2900 C 0 0 0 0 0 0 -4.7305 -5.4783 0.5690 O 0 0 0 0 0 0 0.9168 3.2279 -0.8606 N 0 0 0 0 0 0 3.7298 -0.2745 0.0771 N 0 0 0 0 0 0 -0.5755 -3.0556 0.9134 H 0 0 0 0 0 0 -3.8483 -0.7136 -1.1707 H 0 0 0 0 0 0 -2.2414 -0.7130 -1.8406 H 0 0 0 0 0 0 -1.9984 -3.1341 -1.2581 H 0 0 0 0 0 0 -3.3662 -2.8733 -2.3033 H 0 0 0 0 0 0 -4.1752 -3.3192 1.9514 H 0 0 0 0 0 0 -2.8670 -1.3452 2.4264 H 0 0 0 0 0 0 -3.9403 -5.2532 -1.3033 H 0 0 0 0 0 0 -2.7765 -5.1852 0.0108 H 0 0 0 0 0 0 -4.6719 -6.4191 0.4882 H 0 0 0 0 0 0 0.0136 3.6685 -0.7893 H 0 0 0 0 0 0 1.7456 3.8005 -0.8570 H 0 0 0 0 0 0 3.8746 -1.2377 0.3428 H 0 0 0 0 0 0 4.4989 0.3447 -0.1212 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 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 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 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 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04633700 > 10_S_9_17_12_11 > 14_R_18_16_13_15 > -28.8177 > 0.000112853 > 1 > 10_S_9_17_12_11 > 14_R_18_16_13_15 > 10_S_9_17_12_11 > 14_R_18_16_13_15 > ZINC04633700-451 $$$$ ZINC04633717 3D Structure written by MMmdl. 22 23 0 0 1 0 999 V2000 -1.4189 5.6675 0.4134 C 0 0 0 0 0 0 -0.1688 5.0396 0.2281 C 0 0 0 0 0 0 -0.0616 3.7149 0.0268 N 0 0 0 0 0 0 -1.2302 3.0282 0.0201 C 0 0 0 0 0 0 -1.2920 1.6336 -0.1759 C 0 0 0 0 0 0 -2.4135 0.9150 -0.1840 N 0 0 0 0 0 0 -3.5238 1.6248 0.0055 C 0 0 0 0 0 0 -3.6459 2.9329 0.2000 N 0 0 0 0 0 0 -2.5105 3.6486 0.2110 C 0 0 0 0 0 0 -2.5767 4.9863 0.4060 N 0 0 0 0 0 0 -4.6576 0.9376 0.0012 N 0 0 0 0 0 0 -0.1662 0.9310 -0.3698 N 0 0 0 0 0 0 1.1320 5.8221 0.2190 C 0 0 0 0 0 0 1.0880 7.0366 1.0459 C 0 0 0 0 0 0 1.0500 7.9936 1.6942 N 0 0 0 0 0 0 -1.5053 6.7340 0.5680 H 0 0 0 0 0 0 -4.6549 -0.0582 -0.1472 H 0 0 0 0 0 0 -5.5390 1.4068 0.1330 H 0 0 0 0 0 0 -0.1866 -0.0759 -0.3802 H 0 0 0 0 0 0 0.7224 1.3984 -0.2679 H 0 0 0 0 0 0 1.9458 5.1971 0.5865 H 0 0 0 0 0 0 1.3728 6.1141 -0.8026 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 17 1 0 0 0 11 18 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 3 0 0 0 M END > ZINC04633717 > -59.7529 > 0.000130703 > 1 > ZINC04633717-452 $$$$ ZINC04633718 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.8948 8.0884 -0.3796 C 0 0 0 0 0 0 0.7490 7.2552 -0.4256 O 0 0 0 0 0 0 0.8727 6.1081 0.4017 C 0 0 0 0 0 0 -0.3572 5.2201 0.3206 C 0 0 0 0 0 0 -1.6506 5.7656 0.4392 C 0 0 0 0 0 0 -2.7646 5.0137 0.3886 N 0 0 0 0 0 0 -2.5998 3.6822 0.2109 C 0 0 0 0 0 0 -1.2741 3.1428 0.0945 C 0 0 0 0 0 0 -0.1529 3.9024 0.1488 N 0 0 0 0 0 0 -1.2357 1.7456 -0.0845 C 0 0 0 0 0 0 -2.3071 0.9570 -0.1554 N 0 0 0 0 0 0 -3.4686 1.5955 -0.0301 C 0 0 0 0 0 0 -3.6851 2.8936 0.1482 N 0 0 0 0 0 0 -4.5545 0.8373 -0.0932 N 0 0 0 0 0 0 -0.0576 1.1158 -0.2036 N 0 0 0 0 0 0 2.0781 8.4547 0.6315 H 0 0 0 0 0 0 2.7833 7.5594 -0.7271 H 0 0 0 0 0 0 1.7454 8.9526 -1.0271 H 0 0 0 0 0 0 1.0108 6.4097 1.4411 H 0 0 0 0 0 0 1.7557 5.5362 0.1098 H 0 0 0 0 0 0 -1.7937 6.8280 0.5725 H 0 0 0 0 0 0 -4.4787 -0.1596 -0.2113 H 0 0 0 0 0 0 -5.4687 1.2479 0.0054 H 0 0 0 0 0 0 -0.0309 0.1650 -0.5336 H 0 0 0 0 0 0 0.7668 1.6876 -0.3175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC04633718 > -47.1449 > 0.000191665 > 1 > ZINC04633718-453 $$$$ ZINC04633753 3D Structure written by MMmdl. 22 23 0 0 1 0 999 V2000 -2.4746 1.0561 -0.0034 C 0 0 0 0 0 0 -3.7051 1.7447 -0.0181 C 0 0 0 0 0 0 -3.7543 3.1534 0.0015 C 0 0 0 0 0 0 -2.5323 3.8695 0.0358 C 0 0 0 0 0 0 -1.2932 3.1860 0.0541 C 0 0 0 0 0 0 -1.2610 1.7742 0.0334 C 0 0 0 0 0 0 0.0347 1.0472 0.0507 C 0 0 0 0 0 0 1.1316 1.6033 0.0741 O 0 0 0 0 0 0 -2.6454 5.2733 0.0540 C 0 0 0 0 0 0 -3.8328 5.8908 0.0416 N 0 0 0 0 0 0 -4.8982 5.1087 0.0058 C 0 0 0 0 0 0 -4.9388 3.7907 -0.0101 N 0 0 0 0 0 0 -6.1020 5.7374 -0.0130 N 0 0 0 0 0 0 -1.5815 6.0865 0.0855 N 0 0 0 0 0 0 -2.4710 -0.0248 -0.0197 H 0 0 0 0 0 0 -4.6370 1.2009 -0.0454 H 0 0 0 0 0 0 -0.3642 3.7363 0.0884 H 0 0 0 0 0 0 -0.0571 -0.0392 0.0403 H 0 0 0 0 0 0 -6.1092 6.7137 0.2310 H 0 0 0 0 0 0 -6.9122 5.1780 0.1939 H 0 0 0 0 0 0 -0.6522 5.7425 -0.0898 H 0 0 0 0 0 0 -1.7366 7.0760 -0.0295 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 M END > ZINC04633753 > -107.288 > 0.000132513 > 1 > ZINC04633753-454 $$$$ ZINC04642044 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 1.7190 -1.4927 1.5318 C 0 0 0 0 0 0 1.1914 -2.6875 1.9353 N 0 0 0 0 0 0 0.0003 -2.6217 1.3596 C 0 0 0 0 0 0 -0.1887 -1.5087 0.6494 N 0 0 0 0 0 0 0.9312 -0.7503 0.7469 N 0 0 0 0 0 0 -1.3340 -1.0551 -0.1228 C 0 0 0 0 0 0 -2.4758 -0.6002 0.8043 C 0 0 0 0 0 0 -2.4661 0.4463 1.5636 N 0 0 0 0 0 0 -1.2772 1.1013 1.5628 N 0 0 0 0 0 0 -1.0684 2.2845 2.1613 C 0 0 0 0 0 0 -1.9661 2.9439 2.6851 O 0 0 0 0 0 0 0.3502 2.8424 2.1269 C 0 0 0 0 0 0 1.3311 1.9802 2.8008 C 0 0 0 0 0 0 2.1113 1.3036 3.3261 N 0 0 0 0 0 0 -3.5806 -1.4143 0.7400 N 0 0 0 0 0 0 2.7080 -1.1633 1.8180 H 0 0 0 0 0 0 -0.7448 -3.3981 1.4576 H 0 0 0 0 0 0 -1.0360 -0.2374 -0.7816 H 0 0 0 0 0 0 -1.6545 -1.8712 -0.7712 H 0 0 0 0 0 0 -0.4998 0.5941 1.1451 H 0 0 0 0 0 0 0.6654 2.9792 1.0934 H 0 0 0 0 0 0 0.3736 3.8185 2.6108 H 0 0 0 0 0 0 -3.6950 -2.2125 0.1360 H 0 0 0 0 0 0 -4.4044 -1.2037 1.2862 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 3 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M END > ZINC04642044 > -16.0535 > 0.000109621 > 1 > ZINC04642044-455 $$$$ ZINC03889058 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -6.7471 6.8772 -0.1971 C 0 0 0 0 0 0 -5.3384 7.1794 0.1818 C 0 0 0 0 0 0 -4.6951 8.3055 0.6116 C 0 0 0 0 0 0 -3.3346 7.9360 0.8050 C 0 0 0 0 0 0 -3.2380 6.6105 0.4805 C 0 0 0 0 0 0 -4.4627 6.1402 0.0984 O 0 0 0 0 0 0 -2.1489 5.6452 0.4613 C 0 0 0 0 0 0 -2.2594 4.4282 0.1157 N 0 0 0 0 0 0 -1.0233 3.7068 0.1979 N 0 0 0 0 0 0 -1.2069 2.4282 0.0949 C 0 0 0 0 0 0 -0.0191 1.5238 0.1481 C 0 0 0 0 0 0 1.3247 1.8647 -0.2264 C 0 0 0 0 0 0 2.1197 0.8406 -0.0618 N 0 0 0 0 0 0 1.2862 -0.1826 0.4140 O 0 0 0 0 0 0 -0.0395 0.2671 0.5299 N 0 0 0 0 0 0 1.8217 3.0822 -0.7136 N 0 0 0 0 0 0 -2.4222 1.7922 -0.0869 N 0 0 0 0 0 0 -7.1667 6.1133 0.4574 H 0 0 0 0 0 0 -7.3718 7.7673 -0.1231 H 0 0 0 0 0 0 -6.8001 6.5106 -1.2223 H 0 0 0 0 0 0 -5.1467 9.2747 0.7674 H 0 0 0 0 0 0 -2.5216 8.5627 1.1409 H 0 0 0 0 0 0 -1.1806 6.0456 0.7777 H 0 0 0 0 0 0 1.2186 3.8924 -0.6516 H 0 0 0 0 0 0 2.8165 3.2386 -0.7361 H 0 0 0 0 0 0 -2.5383 0.7914 -0.0981 H 0 0 0 0 0 0 -3.2696 2.3377 -0.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03889058 > 21.9284 > 0.000113756 > 1 > ZINC03889058-456 $$$$ ZINC03889145 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.5906 -3.8962 -1.4165 C 0 0 0 0 0 0 2.6649 -2.3792 -1.3654 C 0 0 0 0 0 0 3.7516 -1.7980 -1.3731 O 0 0 0 0 0 0 1.4355 -1.8172 -1.3044 O 0 0 0 0 0 0 1.4937 -0.4094 -1.3166 N 0 0 0 0 0 0 0.3332 0.1544 -1.1796 C 0 0 0 0 0 0 -0.9286 -0.6498 -1.1115 C 0 0 0 0 0 0 -1.9056 -0.5113 -0.0753 C 0 0 0 0 0 0 -2.9320 -1.2858 -0.2996 N 0 0 0 0 0 0 -2.6216 -1.9419 -1.4999 O 0 0 0 0 0 0 -1.3763 -1.5164 -1.9906 N 0 0 0 0 0 0 -1.8741 0.3335 1.0452 N 0 0 0 0 0 0 0.1285 1.5290 -1.1057 N 0 0 0 0 0 0 0.9338 2.6065 -1.1988 C 0 0 0 0 0 0 2.2706 2.5887 -0.7377 C 0 0 0 0 0 0 3.0737 3.7411 -0.8377 C 0 0 0 0 0 0 2.5477 4.9224 -1.3932 C 0 0 0 0 0 0 1.2162 4.9494 -1.8484 C 0 0 0 0 0 0 0.4123 3.7971 -1.7498 C 0 0 0 0 0 0 1.9442 -4.2127 -2.2345 H 0 0 0 0 0 0 3.5833 -4.3175 -1.5730 H 0 0 0 0 0 0 2.1892 -4.2839 -0.4810 H 0 0 0 0 0 0 -0.9747 0.6438 1.3865 H 0 0 0 0 0 0 -2.5612 0.1476 1.7620 H 0 0 0 0 0 0 -0.8394 1.8154 -1.0913 H 0 0 0 0 0 0 2.6986 1.6956 -0.3048 H 0 0 0 0 0 0 4.0959 3.7150 -0.4886 H 0 0 0 0 0 0 3.1662 5.8052 -1.4714 H 0 0 0 0 0 0 0.8122 5.8552 -2.2770 H 0 0 0 0 0 0 -0.6047 3.8422 -2.1117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03889145 > 23.812 > 9.27182e-05 > 1 > ZINC03889145-457 $$$$ ZINC03889149 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.6026 2.1573 -0.2414 C 0 0 0 0 0 0 -0.4195 1.2300 0.0944 O 0 0 0 0 0 0 -0.0855 -0.1080 0.1683 C 0 0 0 0 0 0 1.2190 -0.6173 -0.0480 C 0 0 0 0 0 0 1.4700 -1.9988 0.0595 C 0 0 0 0 0 0 0.4256 -2.8825 0.3875 C 0 0 0 0 0 0 -0.8730 -2.3861 0.6037 C 0 0 0 0 0 0 -1.1307 -1.0021 0.4857 C 0 0 0 0 0 0 -2.3461 -0.4610 0.6861 N 0 0 0 0 0 0 -3.6612 -0.8979 0.6059 C 0 0 0 0 0 0 -4.0297 -2.1131 0.3446 N 0 0 0 0 0 0 -5.4463 -2.2467 0.2188 O 0 0 0 0 0 0 -4.6715 0.1754 0.8529 C 0 0 0 0 0 0 -4.7403 1.3872 0.0975 C 0 0 0 0 0 0 -5.6633 2.1787 0.5733 N 0 0 0 0 0 0 -6.2069 1.4717 1.6564 O 0 0 0 0 0 0 -5.5600 0.2352 1.8181 N 0 0 0 0 0 0 -3.9490 1.7797 -0.9941 N 0 0 0 0 0 0 0.1816 3.1624 -0.2692 H 0 0 0 0 0 0 1.4022 2.1557 0.5006 H 0 0 0 0 0 0 1.0223 1.9491 -1.2266 H 0 0 0 0 0 0 2.0460 0.0302 -0.2948 H 0 0 0 0 0 0 2.4672 -2.3810 -0.1055 H 0 0 0 0 0 0 0.6188 -3.9419 0.4762 H 0 0 0 0 0 0 -1.6607 -3.0777 0.8637 H 0 0 0 0 0 0 -2.2125 0.5428 0.7375 H 0 0 0 0 0 0 -5.5568 -3.1863 0.1788 H 0 0 0 0 0 0 -3.5222 1.0495 -1.5468 H 0 0 0 0 0 0 -4.2918 2.5685 -1.5221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03889149 > 25.0043 > 0.00026045 > 1 > ZINC03889149-458 $$$$ ZINC03890060 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -0.0203 0.0686 -0.0193 C 0 0 0 0 0 0 -0.0373 1.4747 0.0651 C 0 0 0 0 0 0 1.1701 2.2107 0.0965 C 0 0 0 0 0 0 2.3963 1.5077 0.0422 C 0 0 0 0 0 0 2.4159 0.1017 -0.0422 C 0 0 0 0 0 0 1.2070 -0.6241 -0.0757 C 0 0 0 0 0 0 1.2268 -2.1452 -0.1641 C 0 0 0 0 0 0 1.2203 -2.6935 -1.5896 C 0 0 0 0 0 0 1.1997 -1.9357 -2.6312 N 0 0 0 0 0 0 1.1991 -2.7456 -3.8156 O 0 0 0 0 0 0 1.2383 -4.0661 -1.6604 N 0 0 0 0 0 0 1.1509 3.6854 0.1837 N 0 3 0 0 0 0 0.0621 4.2498 0.2297 O 0 0 0 0 0 0 2.2247 4.2792 0.2094 O 0 5 0 0 0 0 -0.9536 -0.4755 -0.0499 H 0 0 0 0 0 0 -0.9856 1.9913 0.1026 H 0 0 0 0 0 0 3.3308 2.0499 0.0620 H 0 0 0 0 0 0 3.3629 -0.4169 -0.0905 H 0 0 0 0 0 0 2.1110 -2.5154 0.3559 H 0 0 0 0 0 0 0.3634 -2.5392 0.3731 H 0 0 0 0 0 0 1.1835 -2.0869 -4.4957 H 0 0 0 0 0 0 1.2546 -4.7174 -0.8951 H 0 0 0 0 0 0 1.2347 -4.4727 -2.5864 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03890060 > -6.65934 > 0.00014487 > 1 > ZINC03890060-459 $$$$ ZINC03890287 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -2.2762 -0.5583 0.0179 C 0 0 0 0 0 0 -2.3721 0.8516 -0.1190 O 0 0 0 0 0 0 -1.2147 1.5954 -0.0384 C 0 0 0 0 0 0 0.0702 1.0440 0.1876 C 0 0 0 0 0 0 1.1983 1.8820 0.2619 C 0 0 0 0 0 0 1.0586 3.2735 0.1096 C 0 0 0 0 0 0 -0.2105 3.8420 -0.1241 C 0 0 0 0 0 0 -1.3414 2.9915 -0.1904 C 0 0 0 0 0 0 -0.2700 5.2563 -0.2570 N 0 0 0 0 0 0 -1.2731 6.0505 -0.6670 C 0 0 0 0 0 0 -2.3921 5.6788 -1.0298 O 0 0 0 0 0 0 -0.9214 7.5255 -0.6698 C 0 0 0 0 0 0 0.2453 7.9421 -0.3029 N 0 0 0 0 0 0 0.2951 9.3729 -0.4078 O 0 0 0 0 0 0 -1.9558 8.3211 -1.0946 N 0 0 0 0 0 0 -1.8837 -0.8379 0.9965 H 0 0 0 0 0 0 -3.2697 -0.9966 -0.0757 H 0 0 0 0 0 0 -1.6496 -0.9929 -0.7621 H 0 0 0 0 0 0 0.2167 -0.0181 0.3099 H 0 0 0 0 0 0 2.1748 1.4547 0.4368 H 0 0 0 0 0 0 1.9377 3.8985 0.1702 H 0 0 0 0 0 0 -2.3324 3.3866 -0.3530 H 0 0 0 0 0 0 0.5698 5.7738 -0.0434 H 0 0 0 0 0 0 1.1734 9.5656 -0.1116 H 0 0 0 0 0 0 -2.8397 7.9168 -1.3691 H 0 0 0 0 0 0 -1.8586 9.3211 -1.1484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC03890287 > -11.3987 > 5.14643e-05 > 1 > ZINC03890287-460 $$$$ ZINC03891418 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.2739 1.7795 -0.0372 C 0 0 0 0 0 0 0.0961 1.0065 0.0597 C 0 0 0 0 0 0 -1.1616 1.6404 0.1029 C 0 0 0 0 0 0 -1.2114 3.0448 0.0482 C 0 0 0 0 0 0 -0.0484 3.8404 -0.0507 C 0 0 0 0 0 0 1.2038 3.1888 -0.0925 C 0 0 0 0 0 0 -0.3925 5.1807 -0.0916 N 0 0 0 0 0 0 -1.6872 5.2655 -0.0238 N 0 0 0 0 0 0 -2.2025 4.0065 0.0624 N 0 0 0 0 0 0 -3.6386 3.8278 0.1371 C 0 0 0 0 0 0 -4.2573 3.6721 -1.2654 C 0 0 0 0 0 0 -5.7627 3.4675 -1.2698 C 0 0 0 0 0 0 -6.4392 3.2925 -0.1885 N 0 0 0 0 0 0 -7.8250 3.1241 -0.5146 O 0 0 0 0 0 0 -6.3234 3.4797 -2.5231 N 0 0 0 0 0 0 2.2366 1.2906 -0.0695 H 0 0 0 0 0 0 0.1593 -0.0716 0.1015 H 0 0 0 0 0 0 -2.0695 1.0601 0.1770 H 0 0 0 0 0 0 2.1066 3.7765 -0.1675 H 0 0 0 0 0 0 -3.8405 2.9477 0.7488 H 0 0 0 0 0 0 -4.0739 4.6819 0.6588 H 0 0 0 0 0 0 -4.0212 4.5570 -1.8580 H 0 0 0 0 0 0 -3.7916 2.8247 -1.7701 H 0 0 0 0 0 0 -8.2134 3.0181 0.3423 H 0 0 0 0 0 0 -5.8494 3.6131 -3.4000 H 0 0 0 0 0 0 -7.3243 3.3478 -2.5813 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC03891418 > -27.5521 > 0.0001377 > 1 > ZINC03891418-461 $$$$ ZINC03912409 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -9.2182 1.5510 -0.2053 C 0 0 0 0 0 0 -7.7266 1.8111 -0.1656 C 0 0 0 0 0 0 -7.2325 3.1257 -0.2857 C 0 0 0 0 0 0 -5.8457 3.3672 -0.2469 C 0 0 0 0 0 0 -4.9424 2.2970 -0.0831 C 0 0 0 0 0 0 -5.4386 0.9795 0.0252 C 0 0 0 0 0 0 -6.8251 0.7384 -0.0129 C 0 0 0 0 0 0 -3.6204 2.5462 -0.0622 N 0 0 0 0 0 0 -2.5709 2.2405 0.7908 C 0 0 0 0 0 0 -1.3633 2.6568 0.6044 N 0 0 0 0 0 0 -1.3131 3.4756 -0.5742 O 0 0 0 0 0 0 -2.8399 1.3819 1.9791 C 0 0 0 0 0 0 -2.0572 0.2415 2.3498 C 0 0 0 0 0 0 -2.5169 -0.2937 3.4491 N 0 0 0 0 0 0 -3.6055 0.5156 3.8076 O 0 0 0 0 0 0 -3.7774 1.5570 2.8811 N 0 0 0 0 0 0 -0.9473 -0.3133 1.6941 N 0 0 0 0 0 0 -9.5401 1.3612 -1.2294 H 0 0 0 0 0 0 -9.4779 0.6843 0.4033 H 0 0 0 0 0 0 -9.7739 2.4075 0.1773 H 0 0 0 0 0 0 -7.9144 3.9552 -0.4051 H 0 0 0 0 0 0 -5.4857 4.3822 -0.3332 H 0 0 0 0 0 0 -4.7625 0.1445 0.1386 H 0 0 0 0 0 0 -7.1914 -0.2741 0.0765 H 0 0 0 0 0 0 -3.3204 3.2363 -0.7380 H 0 0 0 0 0 0 -0.4067 3.7551 -0.5837 H 0 0 0 0 0 0 -0.3990 -1.0075 2.1778 H 0 0 0 0 0 0 -0.4763 0.2299 0.9845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03912409 > 20.567 > 5.79739e-05 > 1 > ZINC03912409-462 $$$$ ZINC03912870 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.3025 -3.4786 -0.1893 C 0 0 0 0 0 0 5.8599 -2.0659 -0.2357 C 0 0 0 0 0 0 7.2571 -1.8721 -0.2010 C 0 0 0 0 0 0 7.7969 -0.5725 -0.2329 C 0 0 0 0 0 0 6.9411 0.5419 -0.3029 C 0 0 0 0 0 0 5.5467 0.3562 -0.3405 C 0 0 0 0 0 0 4.9982 -0.9447 -0.3001 C 0 0 0 0 0 0 3.6650 -1.1224 -0.3536 N 0 0 0 0 0 0 2.5788 -0.6800 0.3850 C 0 0 0 0 0 0 1.3702 -1.0821 0.1755 N 0 0 0 0 0 0 1.3613 -2.0469 -0.8884 O 0 0 0 0 0 0 2.8084 0.3146 1.4708 C 0 0 0 0 0 0 2.0507 1.5174 1.6423 C 0 0 0 0 0 0 2.4620 2.1735 2.6944 N 0 0 0 0 0 0 3.4922 1.3818 3.2239 O 0 0 0 0 0 0 3.6793 0.2256 2.4489 N 0 0 0 0 0 0 1.0071 2.0191 0.8494 N 0 0 0 0 0 0 4.7968 -3.7205 -1.1241 H 0 0 0 0 0 0 6.0925 -4.2134 -0.0331 H 0 0 0 0 0 0 4.5885 -3.5790 0.6291 H 0 0 0 0 0 0 7.9247 -2.7197 -0.1458 H 0 0 0 0 0 0 8.8676 -0.4306 -0.2025 H 0 0 0 0 0 0 7.3529 1.5402 -0.3279 H 0 0 0 0 0 0 4.9029 1.2217 -0.4005 H 0 0 0 0 0 0 3.3833 -1.8858 -0.9528 H 0 0 0 0 0 0 0.4448 -2.2879 -0.9300 H 0 0 0 0 0 0 0.5607 1.4067 0.1816 H 0 0 0 0 0 0 0.4593 2.7883 1.2028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03912870 > 17.5745 > 6.92535e-05 > 1 > ZINC03912870-463 $$$$ ZINC03963430 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.1272 0.7213 1.5562 C 0 0 0 0 0 0 0.6432 1.5426 0.3789 C 0 0 0 0 0 0 0.2469 0.9058 -0.8143 C 0 0 0 0 0 0 -0.2011 1.6731 -1.9061 C 0 0 0 0 0 0 -0.2524 3.0770 -1.8104 C 0 0 0 0 0 0 0.1502 3.7239 -0.6231 C 0 0 0 0 0 0 0.5937 2.9487 0.4719 C 0 0 0 0 0 0 0.0776 5.0666 -0.5509 N 0 0 0 0 0 0 0.9116 6.0458 -0.0298 C 0 0 0 0 0 0 2.0300 5.8131 0.5864 N 0 0 0 0 0 0 2.7468 6.9962 0.9389 O 0 0 0 0 0 0 0.3857 7.4256 -0.2625 C 0 0 0 0 0 0 0.2631 8.4687 0.7139 C 0 0 0 0 0 0 -0.2885 9.5289 0.1852 N 0 0 0 0 0 0 -0.5332 9.1730 -1.1495 O 0 0 0 0 0 0 -0.1173 7.8545 -1.3976 N 0 0 0 0 0 0 0.6198 8.4463 2.0672 N 0 0 0 0 0 0 2.2122 0.6201 1.5226 H 0 0 0 0 0 0 0.8556 1.1969 2.4991 H 0 0 0 0 0 0 0.6880 -0.2766 1.5448 H 0 0 0 0 0 0 0.2852 -0.1711 -0.8975 H 0 0 0 0 0 0 -0.5043 1.1831 -2.8198 H 0 0 0 0 0 0 -0.5949 3.6464 -2.6625 H 0 0 0 0 0 0 0.8970 3.4314 1.3903 H 0 0 0 0 0 0 -0.6438 5.4328 -1.1547 H 0 0 0 0 0 0 3.6121 6.6522 1.1215 H 0 0 0 0 0 0 1.3997 7.8142 2.2214 H 0 0 0 0 0 0 0.7355 9.3544 2.4870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03963430 > 26.5469 > 7.71279e-05 > 1 > ZINC03963430-464 $$$$ ZINC03971924 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 2.3573 1.2474 0.1040 C 0 0 0 0 0 0 1.0739 1.8467 0.1251 O 0 0 0 0 0 0 -0.0127 1.0797 -0.0797 C 0 0 0 0 0 0 0.0438 -0.1328 -0.2918 O 0 0 0 0 0 0 -1.2903 1.8490 -0.0253 C 0 0 0 0 0 0 -1.3162 3.2436 0.2177 C 0 0 0 0 0 0 -2.5409 3.9400 0.2635 C 0 0 0 0 0 0 -3.7613 3.2571 0.0681 C 0 0 0 0 0 0 -3.7386 1.8662 -0.1702 C 0 0 0 0 0 0 -2.5146 1.1696 -0.2178 C 0 0 0 0 0 0 -5.0567 3.9970 0.1106 C 0 0 0 0 0 0 -6.1053 3.4504 0.6220 N 0 0 0 0 0 0 -7.2236 4.3429 0.5046 O 0 0 0 0 0 0 -5.0728 5.2474 -0.4582 N 0 0 0 0 0 0 2.5552 0.7870 -0.8649 H 0 0 0 0 0 0 3.1230 2.0012 0.2864 H 0 0 0 0 0 0 2.4412 0.4818 0.8766 H 0 0 0 0 0 0 -0.4000 3.7941 0.3762 H 0 0 0 0 0 0 -2.5402 5.0012 0.4649 H 0 0 0 0 0 0 -4.6644 1.3288 -0.3203 H 0 0 0 0 0 0 -2.5206 0.1042 -0.4025 H 0 0 0 0 0 0 -7.9025 3.8566 0.9503 H 0 0 0 0 0 0 -4.3466 5.6342 -1.0347 H 0 0 0 0 0 0 -5.9684 5.7130 -0.4984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC03971924 > -24.0103 > 7.97482e-05 > 1 > ZINC03971924-465 $$$$ ZINC04442942 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 2.5473 1.7891 0.0558 C 0 0 0 0 0 0 1.0679 1.9394 -0.0160 C 0 0 0 0 0 0 0.0339 1.0517 0.0651 C 0 0 0 0 0 0 -1.1206 1.8669 -0.0892 C 0 0 0 0 0 0 -0.8046 3.1459 -0.2368 N 0 0 0 0 0 0 0.5931 3.1990 -0.1961 O 0 0 0 0 0 0 -2.5085 1.3119 -0.0504 C 0 0 0 0 0 0 -2.6942 0.0338 -0.0896 N 0 0 0 0 0 0 -4.0713 -0.2738 -0.0293 O 0 0 0 0 0 0 -4.3094 -1.6111 -0.0482 C 0 0 0 0 0 0 -3.4557 -2.5030 -0.1066 O 0 0 0 0 0 0 -5.7426 -1.9028 0.0115 C 0 0 0 0 0 0 -6.2983 -3.1518 0.0082 C 0 0 0 0 0 0 -7.6907 -2.8790 0.0794 C 0 0 0 0 0 0 -7.9449 -1.5799 0.1220 N 0 0 0 0 0 0 -6.6992 -0.9399 0.0789 O 0 0 0 0 0 0 -3.4907 2.2764 0.0518 N 0 0 0 0 0 0 3.0147 2.1502 -0.8602 H 0 0 0 0 0 0 2.9514 2.3619 0.8903 H 0 0 0 0 0 0 2.8283 0.7451 0.1920 H 0 0 0 0 0 0 0.0802 -0.0169 0.2084 H 0 0 0 0 0 0 -5.7813 -4.0980 -0.0382 H 0 0 0 0 0 0 -8.5171 -3.5748 0.1016 H 0 0 0 0 0 0 -3.2454 3.2571 0.0427 H 0 0 0 0 0 0 -4.4765 2.0748 0.0738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC04442942 > -1.20431 > 0.000212816 > 1 > ZINC04442942-466 $$$$ ZINC04605532 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.5745 0.1943 -2.6881 C 0 0 0 0 0 0 1.9730 0.3228 -1.4142 C 0 0 0 0 0 0 0.6800 -0.2036 -1.2207 C 0 0 0 0 0 0 0.0223 -0.8324 -2.2833 C 0 0 0 0 0 0 0.5978 -0.9721 -3.5546 C 0 0 0 0 0 0 1.8963 -0.4502 -3.7550 C 0 0 0 0 0 0 2.5461 -0.5771 -5.0966 C 0 0 0 0 0 0 1.9370 -0.1574 -6.0847 O 0 0 0 0 0 0 3.7634 -1.2498 -5.0670 N 0 0 0 0 0 0 4.4150 -1.5250 -6.1465 C 0 0 0 0 0 0 4.0747 -1.2310 -7.4447 N 0 0 0 0 0 0 5.6040 -2.1944 -6.0384 N 0 0 0 0 0 0 -1.5747 -1.3951 -1.7846 S 0 0 0 0 0 0 -1.4656 -2.7951 -1.3499 O 0 0 0 0 0 0 -2.5973 -0.9562 -2.7445 O 0 0 0 0 0 0 -1.5990 -0.3183 -0.3135 C 0 0 0 0 0 0 -0.1182 -0.1738 0.0746 C 0 0 2 0 0 0 0.1850 -1.0389 0.6674 H 0 0 0 0 0 0 0.0690 1.0030 0.8362 O 0 0 0 0 0 0 3.5676 0.5872 -2.8571 H 0 0 0 0 0 0 2.4996 0.8159 -0.6108 H 0 0 0 0 0 0 0.0552 -1.4579 -4.3531 H 0 0 0 0 0 0 3.2021 -0.7373 -7.6194 H 0 0 0 0 0 0 4.5842 -1.4577 -8.2813 H 0 0 0 0 0 0 5.9524 -2.4785 -5.1355 H 0 0 0 0 0 0 6.1956 -2.4765 -6.8013 H 0 0 0 0 0 0 -2.2362 -0.7426 0.4583 H 0 0 0 0 0 0 -2.0095 0.6348 -0.6418 H 0 0 0 0 0 0 0.9665 1.0333 1.1329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 M END > ZINC04605532 > 17_R_19_16_3_18 > -48.3418 > 5.73313e-05 > 1 > 17_R_19_16_3_18 > 17_R_19_16_3_18 > ZINC04605532-467 $$$$