ZINC00588455 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.1226 1.4397 1.3849 C 0 0 0 0 0 0 0.6865 1.6492 -0.0087 C 0 0 0 0 0 0 1.3503 0.5230 -0.7223 C 0 0 0 0 0 0 1.8727 0.7468 -1.9503 C 0 0 0 0 0 0 1.7763 2.1046 -2.5599 C 0 0 0 0 0 0 2.3010 2.3678 -3.6434 O 0 0 0 0 0 0 1.0925 3.0634 -1.8509 O 0 0 0 0 0 0 0.5733 2.8044 -0.5339 N 0 0 0 0 0 0 2.5312 -0.2623 -2.6660 N 0 0 0 0 0 0 2.3275 -0.5999 -4.0730 C 0 0 0 0 0 0 3.6169 -0.4824 -4.9088 C 0 0 0 0 0 0 4.4776 1.5378 -6.0872 C 0 0 0 0 0 0 4.9420 2.9875 -5.8678 C 0 0 0 0 0 0 6.0792 3.0567 -4.9476 N 0 0 0 0 0 0 5.8711 2.3684 -3.6728 C 0 0 0 0 0 0 5.4003 0.9189 -3.8854 C 0 0 0 0 0 0 7.1564 3.8482 -5.1838 C 0 0 0 0 0 0 7.7482 4.5961 -4.1386 C 0 0 0 0 0 0 8.8669 5.4161 -4.3857 C 0 0 0 0 0 0 9.4108 5.4969 -5.6810 C 0 0 0 0 0 0 8.8328 4.7569 -6.7280 C 0 0 0 0 0 0 7.7130 3.9397 -6.4808 C 0 0 0 0 0 0 9.4965 4.8435 -8.3169 Cl 0 0 0 0 0 0 1.4530 -0.8440 -0.0317 C 0 0 0 0 0 0 0.6356 -1.9434 -0.7052 C 0 0 0 0 0 0 -0.7737 -1.8516 -0.6795 C 0 0 0 0 0 0 -1.5683 -2.8482 -1.2768 C 0 0 0 0 0 0 -0.9603 -3.9501 -1.9046 C 0 0 0 0 0 0 0.4428 -4.0509 -1.9373 C 0 0 0 0 0 0 1.2431 -3.0555 -1.3436 C 0 0 0 0 0 0 2.9616 -3.2130 -1.4518 Cl 0 0 0 0 0 0 -0.6185 0.6412 1.3898 H 0 0 0 0 0 0 0.9187 1.2001 2.0899 H 0 0 0 0 0 0 -0.3703 2.3456 1.7416 H 0 0 0 0 0 0 2.6509 -1.1046 -2.1089 H 0 0 0 0 0 0 1.9595 -1.6266 -4.1235 H 0 0 0 0 0 0 1.5331 0.0107 -4.5067 H 0 0 0 0 0 0 4.3321 -1.2496 -4.6062 H 0 0 0 0 0 0 3.3735 -0.7039 -5.9497 H 0 0 0 0 0 0 5.2337 0.9852 -6.6478 H 0 0 0 0 0 0 3.5681 1.5417 -6.6904 H 0 0 0 0 0 0 4.1267 3.5765 -5.4424 H 0 0 0 0 0 0 5.1645 3.4552 -6.8276 H 0 0 0 0 0 0 5.1374 2.9259 -3.0870 H 0 0 0 0 0 0 6.7912 2.3537 -3.0857 H 0 0 0 0 0 0 5.1574 0.4732 -2.9199 H 0 0 0 0 0 0 6.2138 0.3286 -4.3108 H 0 0 0 0 0 0 7.3434 4.5708 -3.1377 H 0 0 0 0 0 0 9.3066 5.9890 -3.5817 H 0 0 0 0 0 0 10.2690 6.1254 -5.8737 H 0 0 0 0 0 0 7.3064 3.3737 -7.3042 H 0 0 0 0 0 0 2.5077 -1.1075 0.0249 H 0 0 0 0 0 0 1.1470 -0.8207 1.0119 H 0 0 0 0 0 0 -1.2610 -1.0178 -0.1957 H 0 0 0 0 0 0 -2.6468 -2.7721 -1.2466 H 0 0 0 0 0 0 -1.5703 -4.7200 -2.3563 H 0 0 0 0 0 0 0.9065 -4.9003 -2.4182 H 0 0 0 0 0 0 4.2239 0.8669 -4.7889 N 0 3 0 0 0 0 3.5146 1.4431 -4.3313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 58 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 58 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 58 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC00588455 > 84.6112 > 0.000134197 > 1 $$$$ ZINC00589339 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.0408 3.7556 0.5348 C 0 0 0 0 0 0 3.7852 3.1086 0.3939 O 0 0 0 0 0 0 3.7558 1.7322 0.2993 C 0 0 0 0 0 0 4.9256 0.9502 0.1090 C 0 0 0 0 0 0 4.8743 -0.4511 -0.0258 C 0 0 0 0 0 0 3.6115 -1.0916 0.0351 C 0 0 0 0 0 0 2.4464 -0.3303 0.2494 C 0 0 0 0 0 0 2.5005 1.0754 0.3585 C 0 0 0 0 0 0 1.2093 1.8234 0.5521 C 0 0 0 0 0 0 1.0485 2.6568 1.4405 O 0 0 0 0 0 0 0.2492 1.4615 -0.3070 N 0 0 0 0 0 0 -1.1410 1.8786 -0.2534 C 0 0 0 0 0 0 -1.9478 0.9290 0.6504 C 0 0 0 0 0 0 -3.3644 0.9384 0.3065 N 0 0 0 0 0 0 -4.3275 1.7102 1.0738 C 0 0 0 0 0 0 -5.6466 1.4110 0.3569 C 0 0 0 0 0 0 -5.2274 0.5176 -0.7049 N 0 0 0 0 0 0 -3.9232 0.2665 -0.7079 C 0 0 0 0 0 0 -3.3430 -0.4521 -1.5151 O 0 0 0 0 0 0 3.5502 -2.4954 -0.1202 C 0 0 0 0 0 0 4.7507 -3.2010 -0.3006 C 0 0 0 0 0 0 5.9555 -2.4822 -0.3378 C 0 0 0 0 0 0 6.0170 -1.1436 -0.2152 N 0 0 0 0 0 0 2.3636 -3.1883 -0.0916 O 0 0 0 0 0 0 1.5517 -3.1275 -1.1998 C 0 0 0 0 0 0 2.0459 -3.4179 -2.4915 C 0 0 0 0 0 0 1.1924 -3.3423 -3.6098 C 0 0 0 0 0 0 -0.1585 -2.9810 -3.4436 C 0 0 0 0 0 0 -0.6583 -2.7006 -2.1582 C 0 0 0 0 0 0 0.1923 -2.7803 -1.0396 C 0 0 0 0 0 0 -0.2950 -2.5040 0.1936 F 0 0 0 0 0 0 -1.1967 -2.8850 -4.8171 Cl 0 0 0 0 0 0 4.8782 4.8197 0.7048 H 0 0 0 0 0 0 5.5975 3.3665 1.3885 H 0 0 0 0 0 0 5.6432 3.6546 -0.3687 H 0 0 0 0 0 0 5.9010 1.4019 0.0487 H 0 0 0 0 0 0 1.4934 -0.8249 0.3489 H 0 0 0 0 0 0 0.5059 0.7929 -1.0154 H 0 0 0 0 0 0 -1.2319 2.9121 0.0868 H 0 0 0 0 0 0 -1.5175 1.8524 -1.2767 H 0 0 0 0 0 0 -1.5855 -0.0960 0.5453 H 0 0 0 0 0 0 -1.8078 1.1945 1.6991 H 0 0 0 0 0 0 -4.3468 1.3801 2.1135 H 0 0 0 0 0 0 -4.0803 2.7725 1.0463 H 0 0 0 0 0 0 -6.1016 2.3134 -0.0542 H 0 0 0 0 0 0 -6.3656 0.9194 1.0139 H 0 0 0 0 0 0 -5.8535 0.1170 -1.3852 H 0 0 0 0 0 0 4.7485 -4.2763 -0.4036 H 0 0 0 0 0 0 6.8965 -2.9949 -0.4758 H 0 0 0 0 0 0 3.0803 -3.6964 -2.6286 H 0 0 0 0 0 0 1.5721 -3.5604 -4.5976 H 0 0 0 0 0 0 -1.6939 -2.4211 -2.0277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 23 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 7 37 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 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 M END > ZINC00589339 > -8.76071 > 9.03235e-05 > 1 $$$$ ZINC00589511 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -1.2293 1.5367 -1.2110 C 0 0 0 0 0 0 -0.2206 1.7693 -0.0749 C 0 0 0 0 0 0 -0.8608 2.1340 1.1780 N 0 0 0 0 0 0 -0.5786 3.2316 1.9983 C 0 0 0 0 0 0 -1.4824 3.0385 3.0656 C 0 0 0 0 0 0 -2.2091 1.8575 2.8129 C 0 0 0 0 0 0 -1.8338 1.3037 1.6804 N 0 0 0 0 0 0 -1.3483 4.1213 4.0603 C 0 0 0 0 0 0 -0.4190 5.1861 3.9000 C 0 0 0 0 0 0 0.3940 5.1611 2.7521 C 0 0 0 0 0 0 0.3385 4.2162 1.7963 N 0 0 0 0 0 0 -0.3298 6.2043 4.8800 C 0 0 0 0 0 0 -1.1061 6.1684 5.9804 N 0 0 0 0 0 0 -1.9771 5.1779 6.1533 N 0 0 0 0 0 0 -2.1302 4.1800 5.2508 C 0 0 0 0 0 0 -3.0506 3.2494 5.5394 N 0 0 0 0 0 0 -3.9187 3.2067 6.7010 C 0 0 0 0 0 0 -4.8052 1.9808 6.6853 C 0 0 0 0 0 0 -6.2017 2.1098 6.5622 C 0 0 0 0 0 0 -7.0196 0.9631 6.5334 C 0 0 0 0 0 0 -6.4501 -0.3327 6.6251 C 0 0 0 0 0 0 -5.0465 -0.4499 6.7463 C 0 0 0 0 0 0 -4.2316 0.6977 6.7757 C 0 0 0 0 0 0 -4.3040 -2.0053 6.8570 Cl 0 0 0 0 0 0 -7.1886 -1.4978 6.6014 O 0 0 0 0 0 0 -8.6002 -1.4020 6.4856 C 0 0 0 0 0 0 0.5551 7.2956 4.7307 N 0 0 0 0 0 0 0.7136 8.2425 3.7301 C 0 0 0 0 0 0 1.7545 9.0469 4.1423 C 0 0 0 0 0 0 2.2206 8.6137 5.3856 N 0 0 0 0 0 0 1.4501 7.5732 5.6865 C 0 0 0 0 0 0 2.3721 10.2285 3.4520 C 0 0 0 0 0 0 1.9812 10.1745 2.0927 O 0 0 0 0 0 0 -0.7166 1.3011 -2.1433 H 0 0 0 0 0 0 -1.8988 0.7065 -0.9833 H 0 0 0 0 0 0 -1.8411 2.4231 -1.3795 H 0 0 0 0 0 0 0.3734 0.8713 0.0959 H 0 0 0 0 0 0 0.4765 2.5602 -0.3543 H 0 0 0 0 0 0 -2.9736 1.4346 3.4479 H 0 0 0 0 0 0 1.1400 5.9197 2.5733 H 0 0 0 0 0 0 -3.1938 2.5273 4.8547 H 0 0 0 0 0 0 -3.3145 3.1991 7.6101 H 0 0 0 0 0 0 -4.5275 4.1120 6.7346 H 0 0 0 0 0 0 -6.6525 3.0893 6.4870 H 0 0 0 0 0 0 -8.0848 1.1055 6.4384 H 0 0 0 0 0 0 -3.1611 0.5880 6.8703 H 0 0 0 0 0 0 -8.8922 -0.9191 5.5522 H 0 0 0 0 0 0 -9.0286 -2.4042 6.4852 H 0 0 0 0 0 0 -9.0338 -0.8593 7.3266 H 0 0 0 0 0 0 0.1123 8.2801 2.8337 H 0 0 0 0 0 0 1.5497 7.0055 6.6014 H 0 0 0 0 0 0 2.0334 11.1632 3.9001 H 0 0 0 0 0 0 3.4600 10.1997 3.5247 H 0 0 0 0 0 0 2.3913 10.8954 1.6412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 2 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC00589511 > -18.9864 > 8.96053e-05 > 1 $$$$ ZINC00589511 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -1.3058 1.5688 -1.2959 C 0 0 0 0 0 0 -0.2930 1.7063 -0.1484 C 0 0 0 0 0 0 -0.9175 2.1004 1.1036 N 0 0 0 0 0 0 -0.5919 3.1832 1.9266 C 0 0 0 0 0 0 -1.5085 3.0307 2.9905 C 0 0 0 0 0 0 -2.2857 1.8822 2.7330 C 0 0 0 0 0 0 -1.9283 1.3163 1.6017 N 0 0 0 0 0 0 -1.3338 4.1037 3.9885 C 0 0 0 0 0 0 -0.3602 5.1319 3.8327 C 0 0 0 0 0 0 0.4584 5.0648 2.6916 C 0 0 0 0 0 0 0.3691 4.1300 1.7357 N 0 0 0 0 0 0 -0.2384 6.1446 4.8151 C 0 0 0 0 0 0 -1.0036 6.1319 5.9184 N 0 0 0 0 0 0 -1.9127 5.1764 6.0863 N 0 0 0 0 0 0 -2.1135 4.1879 5.1799 C 0 0 0 0 0 0 -3.0648 3.2927 5.4707 N 0 0 0 0 0 0 -3.9307 3.2682 6.6359 C 0 0 0 0 0 0 -4.7960 2.0275 6.6537 C 0 0 0 0 0 0 -6.1995 2.1305 6.6025 C 0 0 0 0 0 0 -6.9960 0.9681 6.6059 C 0 0 0 0 0 0 -6.3985 -0.3172 6.6585 C 0 0 0 0 0 0 -4.9889 -0.4082 6.7089 C 0 0 0 0 0 0 -4.1956 0.7544 6.7072 C 0 0 0 0 0 0 -4.2100 -1.9480 6.7693 Cl 0 0 0 0 0 0 -7.1142 -1.4962 6.6616 O 0 0 0 0 0 0 -8.5321 -1.4290 6.6308 C 0 0 0 0 0 0 0.6888 7.2109 4.7203 N 0 0 0 0 0 0 0.8129 8.1040 3.6826 C 0 0 0 0 0 0 1.8030 8.9948 4.0132 C 0 0 0 0 0 0 1.5494 7.5544 5.6901 C 0 0 0 0 0 0 2.3510 10.1552 3.2481 C 0 0 0 0 0 0 1.8213 10.1901 1.9426 O 0 0 0 0 0 0 -0.8050 1.3025 -2.2266 H 0 0 0 0 0 0 -2.0412 0.7914 -1.0847 H 0 0 0 0 0 0 -1.8445 2.5020 -1.4606 H 0 0 0 0 0 0 0.2264 0.7612 0.0127 H 0 0 0 0 0 0 0.4667 2.4437 -0.4098 H 0 0 0 0 0 0 -3.0721 1.4906 3.3618 H 0 0 0 0 0 0 1.2394 5.7890 2.5200 H 0 0 0 0 0 0 -3.2408 2.5708 4.7912 H 0 0 0 0 0 0 -3.3282 3.2918 7.5459 H 0 0 0 0 0 0 -4.5554 4.1632 6.6457 H 0 0 0 0 0 0 -6.6747 3.1002 6.5589 H 0 0 0 0 0 0 -8.0676 1.0891 6.5660 H 0 0 0 0 0 0 -3.1205 0.6610 6.7502 H 0 0 0 0 0 0 -8.8892 -0.9459 5.7204 H 0 0 0 0 0 0 -8.9394 -2.4399 6.6477 H 0 0 0 0 0 0 -8.9260 -0.9014 7.5005 H 0 0 0 0 0 0 0.2037 8.0708 2.7862 H 0 0 0 0 0 0 1.6465 7.0562 6.6430 H 0 0 0 0 0 0 2.1040 11.0843 3.7646 H 0 0 0 0 0 0 3.4385 10.0824 3.1952 H 0 0 0 0 0 0 2.1780 10.9357 1.4754 H 0 0 0 0 0 0 2.2348 8.6231 5.2598 N 0 3 0 0 0 0 2.9556 9.1019 5.7912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 2 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 31 1 0 0 0 29 54 1 0 0 0 30 50 1 0 0 0 30 54 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00589511 > 3.51051 > 8.92323e-05 > 1 $$$$ ZINC00590318 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.4661 7.1429 4.8744 C 0 0 0 0 0 0 6.1443 6.4573 3.5376 C 0 0 0 0 0 0 6.8344 5.0843 3.4624 C 0 0 0 0 0 0 4.6193 6.3669 3.3243 C 0 0 0 0 0 0 4.2156 5.9124 1.9127 C 0 0 0 0 0 0 2.7607 5.9394 1.7648 N 0 0 1 0 0 0 2.0448 5.7866 0.2107 S 0 0 0 0 0 0 2.7776 6.6653 -0.7097 O 0 0 0 0 0 0 0.6012 5.9719 0.4157 O 0 0 0 0 0 0 2.3170 4.0520 -0.2163 C 0 0 0 0 0 0 1.2674 3.1567 0.0760 C 0 0 0 0 0 0 1.3674 1.7822 -0.2367 C 0 0 0 0 0 0 2.5527 1.3025 -0.8512 C 0 0 0 0 0 0 3.6033 2.1971 -1.1353 C 0 0 0 0 0 0 3.5029 3.5673 -0.8241 C 0 0 0 0 0 0 4.8627 4.5693 -1.1918 Cl 0 0 0 0 0 0 2.7595 -0.3525 -1.3093 Cl 0 0 0 0 0 0 0.2323 0.8719 0.1342 C 0 0 0 0 0 0 0.4238 -0.1798 0.7374 O 0 0 0 0 0 0 -0.9796 1.3058 -0.2349 N 0 0 0 0 0 0 -2.2525 0.7427 0.1988 C 0 0 2 0 0 0 -2.2354 -0.3422 0.0738 H 0 0 0 0 0 0 -3.4250 1.3669 -0.6009 C 0 0 0 0 0 0 -4.1579 2.3523 0.3394 C 0 0 0 0 0 0 -3.6415 1.9909 1.7041 C 0 0 0 0 0 0 -2.5863 1.0876 1.6321 C 0 0 0 0 0 0 -1.9636 0.6086 2.7999 C 0 0 0 0 0 0 -2.4300 1.0724 4.0495 C 0 0 0 0 0 0 -3.4998 1.9957 4.1186 C 0 0 0 0 0 0 -4.1187 2.4640 2.9390 C 0 0 0 0 0 0 6.0798 6.5719 5.7195 H 0 0 0 0 0 0 7.5422 7.2531 5.0130 H 0 0 0 0 0 0 6.0302 8.1416 4.9219 H 0 0 0 0 0 0 6.5586 7.0844 2.7461 H 0 0 0 0 0 0 6.4282 4.3920 4.2006 H 0 0 0 0 0 0 6.7251 4.6281 2.4787 H 0 0 0 0 0 0 7.9050 5.1744 3.6504 H 0 0 0 0 0 0 4.1816 7.3506 3.5039 H 0 0 0 0 0 0 4.1836 5.7014 4.0709 H 0 0 0 0 0 0 4.5747 4.9040 1.7111 H 0 0 0 0 0 0 4.6613 6.5714 1.1648 H 0 0 0 0 0 0 2.2334 5.4462 2.4823 H 0 0 0 0 0 0 0.3778 3.5331 0.5616 H 0 0 0 0 0 0 4.5030 1.8242 -1.6030 H 0 0 0 0 0 0 -1.0233 2.1740 -0.7416 H 0 0 0 0 0 0 -3.1367 1.8121 -1.5536 H 0 0 0 0 0 0 -4.1227 0.5623 -0.8379 H 0 0 0 0 0 0 -5.2423 2.2521 0.2813 H 0 0 0 0 0 0 -3.8896 3.3859 0.1182 H 0 0 0 0 0 0 -1.1501 -0.1006 2.7454 H 0 0 0 0 0 0 -1.9671 0.7169 4.9586 H 0 0 0 0 0 0 -3.8480 2.3421 5.0808 H 0 0 0 0 0 0 -4.9383 3.1663 2.9870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 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 43 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00590318 > 21_R_20_26_23_22 > 2.61438 > 9.5892e-05 > 1 > 6_S_7_5_42 > 21_R_20_26_23_22 $$$$ ZINC00590320 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.9869 -0.0866 -1.0139 C 0 0 0 0 0 0 2.5737 -0.0460 -0.9599 C 0 0 0 0 0 0 1.9056 1.1340 -0.5658 C 0 0 0 0 0 0 2.6783 2.2616 -0.2314 C 0 0 0 0 0 0 4.0674 2.2173 -0.2822 C 0 0 0 0 0 0 4.7496 1.0516 -0.6724 C 0 0 0 0 0 0 4.6808 3.5296 0.1191 C 0 0 0 0 0 0 3.4796 4.3495 0.6461 C 0 0 0 0 0 0 2.1845 3.6221 0.2013 C 0 0 1 0 0 0 1.4979 3.5130 1.0438 H 0 0 0 0 0 0 1.5274 4.3501 -0.8773 N 0 0 0 0 0 0 0.2932 4.1085 -1.3383 C 0 0 0 0 0 0 -0.5005 3.3544 -0.7837 O 0 0 0 0 0 0 -0.0653 4.8410 -2.6004 C 0 0 0 0 0 0 0.8502 4.8326 -3.6780 C 0 0 0 0 0 0 0.5457 5.4764 -4.8940 C 0 0 0 0 0 0 -0.6964 6.1342 -5.0539 C 0 0 0 0 0 0 -1.6119 6.1409 -3.9840 C 0 0 0 0 0 0 -1.3097 5.5060 -2.7625 C 0 0 0 0 0 0 -2.4787 5.6190 -1.4926 Cl 0 0 0 0 0 0 -1.1310 6.9621 -6.5090 Cl 0 0 0 0 0 0 1.7942 5.4463 -6.1909 S 0 0 0 0 0 0 3.0496 4.9307 -5.6244 O 0 0 0 0 0 0 1.2017 4.8300 -7.3846 O 0 0 0 0 0 0 2.0577 7.1041 -6.5656 N 0 0 2 0 0 0 2.7544 7.9952 -5.6360 C 0 0 0 0 0 0 1.7475 8.8494 -4.8399 C 0 0 0 0 0 0 2.4680 9.8490 -3.9211 C 0 0 0 0 0 0 3.4439 10.7347 -4.7121 C 0 0 0 0 0 0 4.4504 9.8819 -5.5010 C 0 0 0 0 0 0 3.7334 8.8839 -6.4240 C 0 0 0 0 0 0 4.4858 -0.9954 -1.3180 H 0 0 0 0 0 0 2.0002 -0.9233 -1.2220 H 0 0 0 0 0 0 0.8263 1.1663 -0.5214 H 0 0 0 0 0 0 5.8290 1.0245 -0.7117 H 0 0 0 0 0 0 5.4545 3.3946 0.8757 H 0 0 0 0 0 0 5.1272 3.9981 -0.7585 H 0 0 0 0 0 0 3.5147 4.3173 1.7362 H 0 0 0 0 0 0 3.5229 5.4033 0.3696 H 0 0 0 0 0 0 2.1008 4.9873 -1.4031 H 0 0 0 0 0 0 1.7929 4.3112 -3.5856 H 0 0 0 0 0 0 -2.5588 6.6484 -4.0974 H 0 0 0 0 0 0 1.2679 7.5093 -7.0673 H 0 0 0 0 0 0 3.3365 7.3886 -4.9394 H 0 0 0 0 0 0 1.0972 9.3961 -5.5248 H 0 0 0 0 0 0 1.0995 8.2167 -4.2348 H 0 0 0 0 0 0 3.0133 9.3071 -3.1471 H 0 0 0 0 0 0 1.7374 10.4721 -3.4039 H 0 0 0 0 0 0 3.9746 11.4038 -4.0335 H 0 0 0 0 0 0 2.8867 11.3734 -5.3993 H 0 0 0 0 0 0 5.0957 9.3394 -4.8086 H 0 0 0 0 0 0 5.1047 10.5262 -6.0894 H 0 0 0 0 0 0 4.4703 8.2626 -6.9358 H 0 0 0 0 0 0 3.1997 9.4311 -7.2024 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00590320 > 9_R_11_4_8_10 > 2.45977 > 5.04679e-05 > 1 > 9_R_11_4_8_10 > 25_S_22_26_43 $$$$ ZINC00590324 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.9029 1.5248 -3.5556 C 0 0 0 0 0 0 -2.8118 1.9522 -4.5589 O 0 0 0 0 0 0 -2.7806 3.2757 -4.9353 C 0 0 0 0 0 0 -3.7806 3.7088 -5.8276 C 0 0 0 0 0 0 -3.8356 5.0482 -6.2570 C 0 0 0 0 0 0 -2.8862 5.9792 -5.7923 C 0 0 0 0 0 0 -1.8644 5.5470 -4.9202 C 0 0 0 0 0 0 -1.8123 4.2081 -4.4889 C 0 0 0 0 0 0 -2.9758 7.2624 -6.1797 N 0 0 0 0 0 0 -2.7465 8.6747 -5.2184 S 0 0 0 0 0 0 -3.4102 9.7548 -5.9596 O 0 0 0 0 0 0 -1.3055 8.7246 -4.9270 O 0 0 0 0 0 0 -3.6485 8.2939 -3.7107 C 0 0 0 0 0 0 -2.9200 7.8165 -2.6045 C 0 0 0 0 0 0 -3.5786 7.4494 -1.4102 C 0 0 0 0 0 0 -4.9883 7.5907 -1.3268 C 0 0 0 0 0 0 -5.7110 8.0705 -2.4390 C 0 0 0 0 0 0 -5.0523 8.4136 -3.6356 C 0 0 0 0 0 0 -5.7861 8.8245 -4.6971 F 0 0 0 0 0 0 -5.8783 7.1403 0.0861 Cl 0 0 0 0 0 0 -2.7563 6.9438 -0.2632 C 0 0 0 0 0 0 -2.8051 7.4690 0.8448 O 0 0 0 0 0 0 -1.9583 5.9122 -0.5628 N 0 0 0 0 0 0 -1.0191 5.2885 0.3555 C 0 0 2 0 0 0 -1.2920 5.4826 1.3955 H 0 0 0 0 0 0 0.4346 5.7516 0.0735 C 0 0 0 0 0 0 1.1893 4.5676 -0.5777 C 0 0 0 0 0 0 0.2630 3.3998 -0.3805 C 0 0 0 0 0 0 -0.9641 3.8010 0.1335 C 0 0 0 0 0 0 -1.9848 2.8699 0.3947 C 0 0 0 0 0 0 -1.7263 1.5048 0.1402 C 0 0 0 0 0 0 -0.4729 1.0957 -0.3751 C 0 0 0 0 0 0 0.5359 2.0465 -0.6466 C 0 0 0 0 0 0 -0.8696 1.5859 -3.8994 H 0 0 0 0 0 0 -2.0156 2.1159 -2.6465 H 0 0 0 0 0 0 -2.1055 0.4849 -3.3001 H 0 0 0 0 0 0 -4.5178 3.0027 -6.1811 H 0 0 0 0 0 0 -4.6224 5.3505 -6.9330 H 0 0 0 0 0 0 -1.1029 6.2346 -4.5823 H 0 0 0 0 0 0 -1.0133 3.9178 -3.8236 H 0 0 0 0 0 0 -3.5795 7.4499 -6.9648 H 0 0 0 0 0 0 -1.8452 7.7344 -2.6805 H 0 0 0 0 0 0 -6.7857 8.1604 -2.3809 H 0 0 0 0 0 0 -2.0244 5.5076 -1.4824 H 0 0 0 0 0 0 0.5009 6.6705 -0.5103 H 0 0 0 0 0 0 0.9076 5.9644 1.0333 H 0 0 0 0 0 0 2.1588 4.3903 -0.1107 H 0 0 0 0 0 0 1.3405 4.7332 -1.6448 H 0 0 0 0 0 0 -2.9364 3.1904 0.7946 H 0 0 0 0 0 0 -2.4899 0.7677 0.3437 H 0 0 0 0 0 0 -0.2863 0.0478 -0.5615 H 0 0 0 0 0 0 1.4948 1.7385 -1.0383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC00590324 > 24_R_23_29_26_25 > -6.2341 > 6.62897e-05 > 1 > 24_R_23_29_26_25 $$$$ ZINC00590787 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.0426 3.8309 -0.4957 C 0 0 0 0 0 0 -0.1250 2.3992 0.0258 C 0 0 0 0 0 0 -0.7207 2.3875 1.3513 N 0 0 0 0 0 0 -0.1160 2.3985 2.6006 C 0 0 0 0 0 0 -1.1269 2.4408 3.5226 C 0 0 0 0 0 0 -2.3205 2.4564 2.7489 C 0 0 0 0 0 0 -2.0697 2.4201 1.4450 N 0 0 0 0 0 0 -3.6063 2.5039 3.2208 O 0 0 0 0 0 0 -4.6446 2.5400 2.2497 C 0 0 0 0 0 0 -5.9986 2.7361 2.9397 C 0 0 0 0 0 0 -6.0604 3.0178 4.1379 O 0 0 0 0 0 0 -7.2818 2.5801 2.0851 C 0 0 0 0 0 0 -8.5301 2.9230 2.9308 C 0 0 0 0 0 0 -7.2307 3.5383 0.8766 C 0 0 0 0 0 0 -7.4094 1.1227 1.5950 C 0 0 0 0 0 0 -1.0287 2.4761 4.9966 C 0 0 0 0 0 0 0.0007 1.7875 5.6806 C 0 0 0 0 0 0 0.0912 1.8279 7.0857 C 0 0 0 0 0 0 -0.8524 2.5551 7.8315 C 0 0 0 0 0 0 -1.8862 3.2392 7.1693 C 0 0 0 0 0 0 -1.9719 3.1983 5.7640 C 0 0 0 0 0 0 -0.7662 2.5946 9.1814 F 0 0 0 0 0 0 1.3332 2.4120 2.7663 C 0 0 0 0 0 0 1.9661 3.5351 3.3434 C 0 0 0 0 0 0 3.3639 3.5550 3.5258 C 0 0 0 0 0 0 4.1308 2.4412 3.1343 C 0 0 0 0 0 0 3.5137 1.3143 2.5601 C 0 0 0 0 0 0 2.1155 1.2998 2.3818 C 0 0 0 0 0 0 5.9089 2.4503 3.3438 S 0 0 0 0 0 0 6.3328 3.8084 3.7069 O 0 0 0 0 0 0 6.3137 1.2817 4.1343 O 0 0 0 0 0 0 6.4735 2.1895 1.7629 N 0 0 0 0 0 0 -0.9201 4.3408 -0.5487 H 0 0 0 0 0 0 0.6941 4.4137 0.1559 H 0 0 0 0 0 0 0.4771 3.8339 -1.4951 H 0 0 0 0 0 0 -0.7628 1.8263 -0.6491 H 0 0 0 0 0 0 0.8359 1.8876 0.0495 H 0 0 0 0 0 0 -4.4807 3.3673 1.5588 H 0 0 0 0 0 0 -4.6451 1.6126 1.6779 H 0 0 0 0 0 0 -8.4880 3.9454 3.3099 H 0 0 0 0 0 0 -9.4479 2.8288 2.3500 H 0 0 0 0 0 0 -8.6228 2.2619 3.7941 H 0 0 0 0 0 0 -6.4262 3.2857 0.1849 H 0 0 0 0 0 0 -8.1609 3.5053 0.3083 H 0 0 0 0 0 0 -7.0820 4.5720 1.1937 H 0 0 0 0 0 0 -7.3760 0.4185 2.4282 H 0 0 0 0 0 0 -8.3547 0.9632 1.0753 H 0 0 0 0 0 0 -6.6149 0.8493 0.9003 H 0 0 0 0 0 0 0.7297 1.2100 5.1328 H 0 0 0 0 0 0 0.8816 1.2980 7.5961 H 0 0 0 0 0 0 -2.6153 3.7936 7.7412 H 0 0 0 0 0 0 -2.7771 3.7315 5.2788 H 0 0 0 0 0 0 1.3726 4.3839 3.6534 H 0 0 0 0 0 0 3.8485 4.4134 3.9689 H 0 0 0 0 0 0 4.1208 0.4686 2.2697 H 0 0 0 0 0 0 1.6396 0.4289 1.9537 H 0 0 0 0 0 0 6.3887 3.0594 1.2422 H 0 0 0 0 0 0 7.4489 1.9048 1.8225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 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 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00590787 > -2.63325 > 7.11215e-05 > 1 $$$$ ZINC00598508 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.1324 5.7533 -2.2589 C 0 0 0 0 0 0 2.9237 6.0924 -0.8911 O 0 0 0 0 0 0 3.6460 5.3420 0.0926 C 0 0 0 0 0 0 5.1722 5.5667 -0.0663 C 0 0 0 0 0 0 5.5470 7.0459 0.1136 C 0 0 0 0 0 0 5.1414 7.4768 1.4068 O 0 0 0 0 0 0 3.7304 7.4164 1.5816 C 0 0 0 0 0 0 3.2401 5.9641 1.4439 C 0 0 0 0 0 0 3.2162 3.8668 0.0677 C 0 0 0 0 0 0 4.1362 2.7965 0.1712 C 0 0 0 0 0 0 3.6833 1.4632 0.1575 C 0 0 0 0 0 0 2.3095 1.1798 0.0453 C 0 0 0 0 0 0 1.3785 2.2371 -0.0524 C 0 0 0 0 0 0 1.8394 3.5672 -0.0375 C 0 0 0 0 0 0 -0.3690 1.9603 -0.1948 S 0 0 0 0 0 0 -0.5350 0.2067 -0.1731 C 0 0 0 0 0 0 -0.5012 -0.5147 -1.3837 C 0 0 0 0 0 0 -0.6292 -1.9184 -1.3667 C 0 0 0 0 0 0 -0.7971 -2.5877 -0.1378 C 0 0 0 0 0 0 -0.8337 -1.8688 1.0731 C 0 0 0 0 0 0 -0.7044 -0.4652 1.0547 C 0 0 0 0 0 0 -0.9651 -4.3723 -0.1012 S 0 0 0 0 0 0 -0.7668 -4.9297 -1.4472 O 0 0 0 0 0 0 -0.2208 -4.8973 1.0527 O 0 0 0 0 0 0 -2.6150 -4.6579 0.2882 N 0 0 0 0 0 0 -3.6818 -4.1574 -0.4371 C 0 0 0 0 0 0 -3.6796 -3.0593 -1.1956 N 0 0 0 0 0 0 -4.9224 -2.8091 -1.7812 C 0 0 0 0 0 0 -5.8785 -3.7315 -1.4396 C 0 0 0 0 0 0 -5.2477 -4.9537 -0.3692 S 0 0 0 0 0 0 4.1410 5.9989 -2.5896 H 0 0 0 0 0 0 2.9443 4.6988 -2.4611 H 0 0 0 0 0 0 2.4438 6.3310 -2.8752 H 0 0 0 0 0 0 5.7113 5.0171 0.7050 H 0 0 0 0 0 0 5.5387 5.1907 -1.0207 H 0 0 0 0 0 0 5.0911 7.6683 -0.6580 H 0 0 0 0 0 0 6.6263 7.1717 0.0261 H 0 0 0 0 0 0 3.2344 8.0664 0.8589 H 0 0 0 0 0 0 3.4831 7.8008 2.5712 H 0 0 0 0 0 0 2.1577 5.9320 1.5705 H 0 0 0 0 0 0 3.6620 5.3743 2.2586 H 0 0 0 0 0 0 5.1972 2.9695 0.2595 H 0 0 0 0 0 0 4.3935 0.6526 0.2346 H 0 0 0 0 0 0 1.9991 0.1469 0.0381 H 0 0 0 0 0 0 1.1257 4.3749 -0.1142 H 0 0 0 0 0 0 -0.3783 0.0069 -2.3217 H 0 0 0 0 0 0 -0.6123 -2.4853 -2.2862 H 0 0 0 0 0 0 -0.9617 -2.4013 2.0041 H 0 0 0 0 0 0 -0.7331 0.0949 1.9781 H 0 0 0 0 0 0 -2.7745 -5.5233 0.7733 H 0 0 0 0 0 0 -5.0366 -1.9489 -2.4256 H 0 0 0 0 0 0 -6.9112 -3.7655 -1.7519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 M END > ZINC00598508 > -23.0485 > 4.72673e-05 > 1 $$$$ ZINC00599336 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -8.1468 3.7339 -3.1379 C 0 0 0 0 0 0 -6.9875 3.3100 -3.9210 N 0 0 0 0 0 0 -6.8996 3.3179 -5.2764 C 0 0 0 0 0 0 -8.1808 3.8033 -6.2482 S 0 0 0 0 0 0 -5.5319 2.8274 -5.8709 C 0 0 2 0 0 0 -5.8900 1.6009 -6.7979 C 0 0 0 0 0 0 -4.7342 0.6912 -7.2673 C 0 0 0 0 0 0 -3.8533 0.2551 -6.1063 C 0 0 0 0 0 0 -3.3499 1.4909 -5.3662 C 0 0 0 0 0 0 -4.5132 2.3091 -4.7568 C 0 0 1 0 0 0 -5.0640 1.5980 -4.1382 H 0 0 0 0 0 0 -3.9055 3.3746 -3.7964 C 0 0 0 0 0 0 -3.3217 2.7894 -2.4987 C 0 0 0 0 0 0 -3.0694 3.8614 -1.5379 N 0 0 1 0 0 0 -2.8949 3.4883 0.1267 S 0 0 0 0 0 0 -3.9674 2.5454 0.4741 O 0 0 0 0 0 0 -2.7437 4.7696 0.8272 O 0 0 0 0 0 0 -1.3240 2.6350 0.1717 C 0 0 0 0 0 0 -1.2897 1.2264 0.1868 C 0 0 0 0 0 0 -0.0462 0.5624 0.2099 C 0 0 0 0 0 0 1.1503 1.3080 0.2178 C 0 0 0 0 0 0 1.1064 2.7183 0.2053 C 0 0 0 0 0 0 -0.1331 3.3850 0.1829 C 0 0 0 0 0 0 2.2551 3.4349 0.2120 F 0 0 0 0 0 0 2.3415 0.6653 0.2366 F 0 0 0 0 0 0 -4.9351 4.0385 -6.6487 C 0 0 0 0 0 0 -4.5544 3.9638 -8.0089 C 0 0 0 0 0 0 -4.0241 5.0937 -8.6523 C 0 0 0 0 0 0 -3.9069 6.2869 -7.9274 C 0 0 0 0 0 0 -4.2925 6.3990 -6.6463 N 0 0 0 0 0 0 -4.8150 5.3154 -6.0452 C 0 0 0 0 0 0 -8.3943 4.7773 -3.3401 H 0 0 0 0 0 0 -9.0196 3.1204 -3.3668 H 0 0 0 0 0 0 -7.9364 3.6386 -2.0725 H 0 0 0 0 0 0 -6.1706 3.0116 -3.4099 H 0 0 0 0 0 0 -6.5758 0.9497 -6.2514 H 0 0 0 0 0 0 -6.4546 1.9185 -7.6756 H 0 0 0 0 0 0 -5.1458 -0.1883 -7.7643 H 0 0 0 0 0 0 -4.1069 1.1754 -8.0117 H 0 0 0 0 0 0 -4.4098 -0.3953 -5.4297 H 0 0 0 0 0 0 -3.0115 -0.3304 -6.4789 H 0 0 0 0 0 0 -2.7645 2.1182 -6.0409 H 0 0 0 0 0 0 -2.6605 1.1522 -4.5947 H 0 0 0 0 0 0 -4.6545 4.1017 -3.4943 H 0 0 0 0 0 0 -3.1357 3.9478 -4.3156 H 0 0 0 0 0 0 -2.3938 2.2464 -2.6782 H 0 0 0 0 0 0 -4.0270 2.0831 -2.0574 H 0 0 0 0 0 0 -2.4042 4.5742 -1.8347 H 0 0 0 0 0 0 -2.2141 0.6663 0.1845 H 0 0 0 0 0 0 -0.0053 -0.5170 0.2242 H 0 0 0 0 0 0 -0.1748 4.4644 0.1802 H 0 0 0 0 0 0 -4.6729 3.0714 -8.5962 H 0 0 0 0 0 0 -3.7262 5.0524 -9.6892 H 0 0 0 0 0 0 -3.5041 7.1756 -8.3905 H 0 0 0 0 0 0 -5.1435 5.4936 -5.0341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 M END > ZINC00599336 > 5_R_3_26_10_6 > 10_S_5_12_9_11 > -31.0496 > 8.91409e-05 > 1 > 5_R_3_26_10_6 > 10_S_5_12_9_11 > 14_S_15_13_48 $$$$ ZINC00638654 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7555 5.7607 -1.6383 C 0 0 0 0 0 0 0.5981 6.2063 -0.9481 O 0 0 0 0 0 0 -0.2801 5.2687 -0.4495 C 0 0 0 0 0 0 -0.0807 3.8717 -0.5642 C 0 0 0 0 0 0 -1.0255 2.9723 -0.0270 C 0 0 0 0 0 0 -2.1816 3.4509 0.6262 C 0 0 0 0 0 0 -2.3720 4.8403 0.7370 C 0 0 0 0 0 0 -1.4332 5.7565 0.2068 C 0 0 0 0 0 0 -1.5749 7.1268 0.2903 O 0 0 0 0 0 0 -2.7253 7.6530 0.9336 C 0 0 0 0 0 0 -3.0910 2.6044 1.1365 N 0 0 0 0 0 0 -2.8672 1.3031 1.0063 C 0 0 0 0 0 0 -1.8135 0.7516 0.4115 N 0 0 0 0 0 0 -0.8971 1.5752 -0.1009 C 0 0 0 0 0 0 0.1441 0.9686 -0.6854 N 0 0 0 0 0 0 -3.8243 0.4410 1.5343 N 0 0 0 0 0 0 -5.1335 0.8838 2.0144 C 0 0 0 0 0 0 -6.2076 0.6396 0.9365 C 0 0 0 0 0 0 -6.2150 -0.7751 0.5070 N 0 0 0 0 0 0 -4.8814 -1.3076 0.1549 C 0 0 0 0 0 0 -3.8528 -0.9958 1.2596 C 0 0 0 0 0 0 -7.4184 -1.8474 1.1366 S 0 0 0 0 0 0 -8.6837 -1.1008 1.1878 O 0 0 0 0 0 0 -7.3184 -3.1056 0.3830 O 0 0 0 0 0 0 -6.8814 -2.1570 2.8189 C 0 0 0 0 0 0 -6.0255 -3.2430 3.0905 C 0 0 0 0 0 0 -5.6005 -3.4824 4.4133 C 0 0 0 0 0 0 -6.0388 -2.6424 5.4572 C 0 0 0 0 0 0 -6.9061 -1.5654 5.1830 C 0 0 0 0 0 0 -7.3331 -1.3232 3.8612 C 0 0 0 0 0 0 -5.5152 -2.9346 7.0731 Cl 0 0 0 0 0 0 2.4034 5.1690 -0.9905 H 0 0 0 0 0 0 1.4936 5.1779 -2.5224 H 0 0 0 0 0 0 2.3278 6.6259 -1.9731 H 0 0 0 0 0 0 0.7878 3.4771 -1.0631 H 0 0 0 0 0 0 -3.2631 5.1698 1.2420 H 0 0 0 0 0 0 -2.7709 7.3482 1.9799 H 0 0 0 0 0 0 -2.6836 8.7418 0.9093 H 0 0 0 0 0 0 -3.6408 7.3467 0.4258 H 0 0 0 0 0 0 0.2139 -0.0357 -0.6283 H 0 0 0 0 0 0 0.9624 1.4718 -0.9832 H 0 0 0 0 0 0 -5.3735 0.3418 2.9276 H 0 0 0 0 0 0 -5.1279 1.9364 2.2985 H 0 0 0 0 0 0 -6.0072 1.2677 0.0675 H 0 0 0 0 0 0 -7.1929 0.9312 1.3018 H 0 0 0 0 0 0 -4.5616 -0.8555 -0.7849 H 0 0 0 0 0 0 -4.9368 -2.3813 -0.0276 H 0 0 0 0 0 0 -2.8727 -1.3744 0.9685 H 0 0 0 0 0 0 -4.1025 -1.5234 2.1787 H 0 0 0 0 0 0 -5.7017 -3.8829 2.2823 H 0 0 0 0 0 0 -4.9419 -4.3109 4.6301 H 0 0 0 0 0 0 -7.2450 -0.9292 5.9878 H 0 0 0 0 0 0 -8.0025 -0.5048 3.6385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 14 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 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00638654 > -119.786 > 6.70461e-05 > 1 $$$$ ZINC00643001 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 14.3539 0.1873 0.4834 C 0 0 0 0 0 0 13.6031 -0.7786 1.4038 C 0 0 0 0 0 0 12.3001 -0.9865 0.8889 O 0 0 0 0 0 0 11.3914 -1.6482 1.6241 C 0 0 0 0 0 0 11.6384 -2.1655 2.7139 O 0 0 0 0 0 0 10.0573 -1.7222 0.9533 C 0 0 0 0 0 0 9.3932 -2.9721 0.8271 C 0 0 0 0 0 0 8.1941 -3.1311 0.2324 N 0 0 0 0 0 0 7.6180 -1.9962 -0.2485 C 0 0 0 0 0 0 8.1395 -0.6671 -0.1860 C 0 0 0 0 0 0 9.4157 -0.5528 0.4412 C 0 0 0 0 0 0 10.0303 0.7835 0.5708 C 0 0 0 0 0 0 9.9641 1.4911 1.7887 C 0 0 0 0 0 0 10.5600 2.7605 1.9190 C 0 0 0 0 0 0 11.2375 3.3494 0.8234 C 0 0 0 0 0 0 11.2993 2.6425 -0.3926 C 0 0 0 0 0 0 10.7035 1.3735 -0.5192 C 0 0 0 0 0 0 11.8518 4.5814 0.8605 O 0 0 0 0 0 0 11.7737 5.3320 2.0634 C 0 0 0 0 0 0 7.2110 0.2918 -0.7880 C 0 0 0 0 0 0 6.0722 -0.3197 -1.2793 C 0 0 0 0 0 0 6.0640 -2.0501 -1.0523 S 0 0 0 0 0 0 4.8922 0.2332 -1.9949 C 0 0 0 0 0 0 5.0146 1.2312 -2.7043 O 0 0 0 0 0 0 3.7239 -0.3965 -1.7699 N 0 0 0 0 0 0 2.4294 -0.1351 -2.2962 C 0 0 0 0 0 0 2.0493 1.0968 -2.8831 C 0 0 0 0 0 0 0.7388 1.2802 -3.3656 C 0 0 0 0 0 0 -0.2057 0.2422 -3.2620 C 0 0 0 0 0 0 0.1609 -0.9807 -2.6703 C 0 0 0 0 0 0 1.4707 -1.1659 -2.1870 C 0 0 0 0 0 0 7.4824 1.6748 -0.8300 N 0 0 0 0 0 0 9.9905 -4.2772 1.3350 C 0 0 0 0 0 0 14.4272 -0.2115 -0.5284 H 0 0 0 0 0 0 13.8435 1.1494 0.4294 H 0 0 0 0 0 0 15.3651 0.3655 0.8489 H 0 0 0 0 0 0 13.5462 -0.3621 2.4109 H 0 0 0 0 0 0 14.1289 -1.7319 1.4701 H 0 0 0 0 0 0 9.4509 1.0539 2.6331 H 0 0 0 0 0 0 10.4827 3.2608 2.8719 H 0 0 0 0 0 0 11.8127 3.0794 -1.2366 H 0 0 0 0 0 0 10.7670 0.8454 -1.4597 H 0 0 0 0 0 0 12.2899 6.2824 1.9284 H 0 0 0 0 0 0 10.7391 5.5539 2.3286 H 0 0 0 0 0 0 12.2558 4.8098 2.8909 H 0 0 0 0 0 0 3.8049 -1.2126 -1.1861 H 0 0 0 0 0 0 2.7410 1.9214 -2.9687 H 0 0 0 0 0 0 0.4598 2.2227 -3.8140 H 0 0 0 0 0 0 -1.2104 0.3858 -3.6333 H 0 0 0 0 0 0 -0.5636 -1.7778 -2.5870 H 0 0 0 0 0 0 1.7312 -2.1127 -1.7367 H 0 0 0 0 0 0 6.9329 2.2684 -1.4432 H 0 0 0 0 0 0 8.3984 2.0329 -0.5833 H 0 0 0 0 0 0 10.0208 -4.2829 2.4248 H 0 0 0 0 0 0 9.4023 -5.1392 1.0169 H 0 0 0 0 0 0 11.0038 -4.4158 0.9575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00643001 > 59.1594 > 9.11681e-05 > 1 $$$$ ZINC00646444 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.7285 -1.2736 -5.4957 C 0 0 0 0 0 0 3.3206 -0.6908 -5.4760 C 0 0 0 0 0 0 2.6014 -0.2501 -6.5558 C 0 0 0 0 0 0 1.1764 0.3135 -6.3419 C 0 0 2 0 0 0 1.1640 1.3212 -6.7566 H 0 0 0 0 0 0 0.8883 0.4801 -4.9260 N 0 0 0 0 0 0 1.6161 0.0388 -3.8989 C 0 0 0 0 0 0 1.1042 0.2997 -2.7061 N 0 0 0 0 0 0 -0.0084 0.9629 -3.1364 C 0 0 0 0 0 0 -0.2074 1.1131 -4.4411 N 0 0 0 0 0 0 -1.1752 1.6074 -1.9889 S 0 0 0 0 0 0 -0.4793 1.2626 -0.3505 C 0 0 0 0 0 0 -1.4003 1.8120 0.7272 C 0 0 0 0 0 0 -2.5029 1.0348 1.1440 C 0 0 0 0 0 0 -3.3790 1.5125 2.1377 C 0 0 0 0 0 0 -3.1589 2.7745 2.7203 C 0 0 0 0 0 0 -2.0647 3.5573 2.3052 C 0 0 0 0 0 0 -1.1854 3.0845 1.3110 C 0 0 0 0 0 0 0.1378 4.0881 0.8320 Cl 0 0 0 0 0 0 2.8011 -0.6175 -4.1838 N 0 0 0 0 0 0 0.0846 -0.5544 -6.9812 C 0 0 0 0 0 0 -0.1415 -1.8578 -6.4874 C 0 0 0 0 0 0 -1.1450 -2.6729 -7.0399 C 0 0 0 0 0 0 -1.9404 -2.1960 -8.1077 C 0 0 0 0 0 0 -1.7028 -0.9007 -8.6066 C 0 0 0 0 0 0 -0.6943 -0.0694 -8.0584 C 0 0 0 0 0 0 -0.3992 1.1853 -8.5496 O 0 0 0 0 0 0 -1.3311 1.7938 -9.4335 C 0 0 0 0 0 0 -2.9432 -2.9220 -8.7126 O 0 0 0 0 0 0 -3.2183 -4.2251 -8.2193 C 0 0 0 0 0 0 3.1845 -0.2378 -7.9155 C 0 0 0 0 0 0 4.3098 -0.5992 -8.2409 O 0 0 0 0 0 0 2.3925 0.2349 -8.8747 N 0 0 0 0 0 0 5.4421 -0.5399 -5.8735 H 0 0 0 0 0 0 5.0680 -1.5805 -4.5060 H 0 0 0 0 0 0 4.7695 -2.1517 -6.1418 H 0 0 0 0 0 0 -0.3707 0.1844 -0.2304 H 0 0 0 0 0 0 0.5232 1.6836 -0.2794 H 0 0 0 0 0 0 -2.6827 0.0687 0.6947 H 0 0 0 0 0 0 -4.2218 0.9120 2.4496 H 0 0 0 0 0 0 -3.8305 3.1447 3.4812 H 0 0 0 0 0 0 -1.8980 4.5283 2.7479 H 0 0 0 0 0 0 3.3519 -0.9255 -3.3961 H 0 0 0 0 0 0 0.4571 -2.2385 -5.6724 H 0 0 0 0 0 0 -1.2835 -3.6599 -6.6261 H 0 0 0 0 0 0 -2.3147 -0.5716 -9.4319 H 0 0 0 0 0 0 -1.3597 1.2817 -10.3961 H 0 0 0 0 0 0 -2.3345 1.8159 -9.0054 H 0 0 0 0 0 0 -1.0305 2.8249 -9.6191 H 0 0 0 0 0 0 -4.0389 -4.6598 -8.7899 H 0 0 0 0 0 0 -2.3555 -4.8833 -8.3296 H 0 0 0 0 0 0 -3.5228 -4.1990 -7.1722 H 0 0 0 0 0 0 1.4347 0.5105 -8.6899 H 0 0 0 0 0 0 2.7645 0.2531 -9.8099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 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 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC00646444 > 4_R_6_3_21_5 > 8.57262 > 0.000104684 > 1 > 4_R_6_3_21_5 $$$$ ZINC00651342 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.4998 1.8829 0.6825 C 0 0 0 0 0 0 -1.2346 2.4399 0.1051 C 0 0 0 0 0 0 -1.0532 3.5211 -0.7929 C 0 0 0 0 0 0 0.2872 3.6333 -1.0092 C 0 0 0 0 0 0 0.8641 2.6139 -0.2604 N 0 0 0 0 0 0 -0.0680 1.9098 0.4339 N 0 0 0 0 0 0 2.2681 2.2527 -0.0969 C 0 0 0 0 0 0 2.9571 1.9832 -1.4280 C 0 0 0 0 0 0 3.8794 2.9251 -1.9295 C 0 0 0 0 0 0 4.4817 2.7533 -3.1965 C 0 0 0 0 0 0 4.1879 1.5805 -3.9238 C 0 0 0 0 0 0 3.2966 0.6174 -3.4143 C 0 0 0 0 0 0 2.6627 0.8131 -2.1634 C 0 0 0 0 0 0 1.7692 -0.0791 -1.6121 O 0 0 0 0 0 0 1.3506 -1.1886 -2.3914 C 0 0 0 0 0 0 5.4158 3.7991 -3.8248 C 0 0 1 0 0 0 6.3939 3.3426 -3.9850 H 0 0 0 0 0 0 4.8804 4.2263 -5.1170 N 0 0 0 0 0 0 3.8961 5.1509 -5.1781 C 0 0 0 0 0 0 3.0292 5.2027 -6.2877 C 0 0 0 0 0 0 1.9890 6.1521 -6.3227 C 0 0 0 0 0 0 1.8146 7.0541 -5.2545 C 0 0 0 0 0 0 2.6850 7.0133 -4.1474 C 0 0 0 0 0 0 3.7284 6.0642 -4.1036 C 0 0 0 0 0 0 4.6778 6.0104 -2.9383 C 0 0 0 0 0 0 4.6255 6.7887 -1.9810 O 0 0 0 0 0 0 5.5961 5.0358 -3.0508 N 0 0 0 0 0 0 6.4297 4.8980 -1.9178 O 0 0 0 0 0 0 1.0490 4.6063 -1.8488 C 0 0 0 0 0 0 -2.5010 4.6828 -1.5912 Br 0 0 0 0 0 0 -2.5416 2.0477 1.7588 H 0 0 0 0 0 0 -3.3766 2.3533 0.2380 H 0 0 0 0 0 0 -2.5706 0.8101 0.5041 H 0 0 0 0 0 0 2.7683 3.0564 0.4431 H 0 0 0 0 0 0 2.3437 1.3619 0.5291 H 0 0 0 0 0 0 4.0900 3.7997 -1.3348 H 0 0 0 0 0 0 4.6436 1.4178 -4.8891 H 0 0 0 0 0 0 3.1074 -0.2622 -4.0097 H 0 0 0 0 0 0 0.5988 -1.7507 -1.8377 H 0 0 0 0 0 0 0.8975 -0.8686 -3.3306 H 0 0 0 0 0 0 2.1809 -1.8645 -2.5995 H 0 0 0 0 0 0 4.9097 3.5382 -5.8540 H 0 0 0 0 0 0 3.1475 4.5147 -7.1120 H 0 0 0 0 0 0 1.3218 6.1879 -7.1717 H 0 0 0 0 0 0 1.0156 7.7815 -5.2861 H 0 0 0 0 0 0 2.5551 7.7121 -3.3327 H 0 0 0 0 0 0 6.0829 5.5784 -1.3491 H 0 0 0 0 0 0 1.4165 4.1297 -2.7577 H 0 0 0 0 0 0 0.4150 5.4406 -2.1483 H 0 0 0 0 0 0 1.8978 5.0169 -1.3032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00651342 > 16_S_27_18_10_17 > 15.3988 > 6.51077e-05 > 1 > 16_S_27_18_10_17 $$$$ ZINC00651344 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.4220 3.0027 7.9321 C 0 0 0 0 0 0 -3.1299 2.5204 6.5440 C 0 0 0 0 0 0 -3.4959 3.0867 5.2975 C 0 0 0 0 0 0 -2.9862 2.2734 4.3304 C 0 0 0 0 0 0 -2.3558 1.2423 5.0162 N 0 0 0 0 0 0 -2.4252 1.4158 6.3622 N 0 0 0 0 0 0 -1.6231 0.0898 4.5043 C 0 0 0 0 0 0 -2.4192 -0.7126 3.4825 C 0 0 0 0 0 0 -2.0056 -0.7162 2.1332 C 0 0 0 0 0 0 -2.7315 -1.4276 1.1509 C 0 0 0 0 0 0 -3.8733 -2.1515 1.5522 C 0 0 0 0 0 0 -4.2844 -2.1650 2.8983 C 0 0 0 0 0 0 -3.5614 -1.4444 3.8795 C 0 0 0 0 0 0 -3.9056 -1.4158 5.2134 O 0 0 0 0 0 0 -5.1150 -2.0390 5.6160 C 0 0 0 0 0 0 -2.3347 -1.4471 -0.3309 C 0 0 2 0 0 0 -3.1933 -1.1132 -0.9158 H 0 0 0 0 0 0 -2.0007 -2.8055 -0.7535 N 0 0 0 0 0 0 -0.7513 -3.3005 -0.6168 C 0 0 0 0 0 0 -0.5355 -4.6930 -0.5976 C 0 0 0 0 0 0 0.7694 -5.2006 -0.4424 C 0 0 0 0 0 0 1.8613 -4.3207 -0.3090 C 0 0 0 0 0 0 1.6515 -2.9277 -0.3343 C 0 0 0 0 0 0 0.3473 -2.4109 -0.4893 C 0 0 0 0 0 0 0.1055 -0.9280 -0.5399 C 0 0 0 0 0 0 1.0081 -0.0878 -0.4688 O 0 0 0 0 0 0 -1.1885 -0.6042 -0.6964 N 0 0 0 0 0 0 -1.4434 0.7855 -0.6422 O 0 0 0 0 0 0 -3.0442 2.3880 2.8424 C 0 0 0 0 0 0 -4.5573 4.7815 5.0079 Br 0 0 0 0 0 0 -3.8917 2.2191 8.5263 H 0 0 0 0 0 0 -2.5064 3.3055 8.4393 H 0 0 0 0 0 0 -4.0955 3.8594 7.9182 H 0 0 0 0 0 0 -1.3573 -0.5670 5.3344 H 0 0 0 0 0 0 -0.6862 0.4443 4.0747 H 0 0 0 0 0 0 -1.1288 -0.1489 1.8634 H 0 0 0 0 0 0 -4.4432 -2.7050 0.8206 H 0 0 0 0 0 0 -5.1613 -2.7394 3.1536 H 0 0 0 0 0 0 -5.2642 -1.8733 6.6829 H 0 0 0 0 0 0 -5.9746 -1.6173 5.0936 H 0 0 0 0 0 0 -5.0816 -3.1166 5.4512 H 0 0 0 0 0 0 -2.7600 -3.4694 -0.7338 H 0 0 0 0 0 0 -1.3631 -5.3800 -0.6967 H 0 0 0 0 0 0 0.9328 -6.2684 -0.4251 H 0 0 0 0 0 0 2.8614 -4.7134 -0.1908 H 0 0 0 0 0 0 2.4916 -2.2538 -0.2390 H 0 0 0 0 0 0 -0.5640 1.1264 -0.5095 H 0 0 0 0 0 0 -3.7379 1.6580 2.4255 H 0 0 0 0 0 0 -3.3845 3.3789 2.5425 H 0 0 0 0 0 0 -2.0632 2.2252 2.3974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00651344 > 16_R_27_18_10_17 > 16.627 > 8.21209e-05 > 1 > 16_R_27_18_10_17 $$$$ ZINC00652074 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1135 0.9651 1.4157 C 0 0 0 0 0 0 -0.9115 1.8570 2.6102 C 0 0 0 0 0 0 0.3159 2.2771 3.1996 C 0 0 0 0 0 0 0.1188 3.0690 4.2384 N 0 0 0 0 0 0 -1.2668 3.1829 4.3757 O 0 0 0 0 0 0 -1.8566 2.4585 3.3935 C 0 0 0 0 0 0 -3.2378 2.4399 3.3268 N 0 0 0 0 0 0 -4.3043 3.2897 4.3689 S 0 0 0 0 0 0 -5.6024 3.2423 3.6805 O 0 0 0 0 0 0 -4.1262 2.6967 5.7020 O 0 0 0 0 0 0 -3.6911 4.9741 4.3525 C 0 0 0 0 0 0 -2.9491 5.4666 5.4421 C 0 0 0 0 0 0 -2.4532 6.7847 5.4097 C 0 0 0 0 0 0 -2.6928 7.6134 4.2910 C 0 0 0 0 0 0 -3.4580 7.1118 3.2080 C 0 0 0 0 0 0 -3.9520 5.7925 3.2385 C 0 0 0 0 0 0 -2.1662 8.9316 4.3400 N 0 0 0 0 0 0 -1.9577 9.8162 3.3471 C 0 0 0 0 0 0 -2.2161 9.6039 2.1651 O 0 0 0 0 0 0 -1.3504 11.1739 3.7327 C 0 0 0 0 0 0 -0.8498 11.2318 5.1731 C 0 0 0 0 0 0 -1.6826 11.7371 6.1957 C 0 0 0 0 0 0 -1.2209 11.7818 7.5258 C 0 0 0 0 0 0 0.0733 11.3262 7.8396 C 0 0 0 0 0 0 0.9077 10.8252 6.8230 C 0 0 0 0 0 0 0.4495 10.7794 5.4918 C 0 0 0 0 0 0 0.7308 11.3885 9.7469 Br 0 0 0 0 0 0 1.7176 1.9408 2.7855 C 0 0 0 0 0 0 -1.3687 -0.0520 1.7143 H 0 0 0 0 0 0 -1.9186 1.3246 0.7745 H 0 0 0 0 0 0 -0.2192 0.9032 0.7955 H 0 0 0 0 0 0 -3.6929 1.8569 2.6485 H 0 0 0 0 0 0 -2.7525 4.8241 6.2886 H 0 0 0 0 0 0 -1.8765 7.1453 6.2494 H 0 0 0 0 0 0 -3.6838 7.7201 2.3449 H 0 0 0 0 0 0 -4.5323 5.4035 2.4147 H 0 0 0 0 0 0 -1.8350 9.2456 5.2407 H 0 0 0 0 0 0 -0.5267 11.3932 3.0523 H 0 0 0 0 0 0 -2.1001 11.9484 3.5679 H 0 0 0 0 0 0 -2.6777 12.0930 5.9670 H 0 0 0 0 0 0 -1.8560 12.1682 8.3098 H 0 0 0 0 0 0 1.9010 10.4788 7.0688 H 0 0 0 0 0 0 1.1000 10.3941 4.7186 H 0 0 0 0 0 0 1.8195 0.8752 2.5820 H 0 0 0 0 0 0 2.4371 2.1980 3.5636 H 0 0 0 0 0 0 1.9962 2.4837 1.8828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00652074 > -33.6528 > 0.000108895 > 1 $$$$ ZINC00661703 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.2126 -9.0034 0.2920 C 0 0 0 0 0 0 6.5980 -9.0990 -0.0007 O 0 0 0 0 0 0 7.3226 -7.9341 -0.1529 C 0 0 0 0 0 0 6.7487 -6.6400 -0.1332 C 0 0 0 0 0 0 7.5490 -5.4906 -0.2956 C 0 0 0 0 0 0 8.9407 -5.6401 -0.5013 C 0 0 0 0 0 0 9.5362 -6.9247 -0.5199 C 0 0 0 0 0 0 8.7149 -8.0623 -0.3498 C 0 0 0 0 0 0 9.2726 -9.3145 -0.3550 O 0 0 0 0 0 0 9.4787 -9.8293 -1.6592 C 0 0 0 0 0 0 10.8873 -7.1404 -0.7044 O 0 0 0 0 0 0 11.7532 -6.0153 -0.7348 C 0 0 0 0 0 0 6.8864 -4.2306 -0.2821 N 0 0 0 0 0 0 7.3782 -3.0029 -0.0298 C 0 0 0 0 0 0 8.5668 -2.7680 0.1857 O 0 0 0 0 0 0 6.3974 -1.8875 -0.0787 C 0 0 0 0 0 0 6.5556 -0.5492 -0.3901 C 0 0 0 0 0 0 5.3081 0.1825 -0.2766 C 0 0 0 0 0 0 4.9624 1.5332 -0.5014 C 0 0 0 0 0 0 3.6357 1.9668 -0.3009 C 0 0 0 0 0 0 2.6553 1.0422 0.1236 C 0 0 0 0 0 0 2.9302 -0.2643 0.3471 N 0 0 0 0 0 0 4.2258 -0.6473 0.1456 C 0 0 0 0 0 0 4.7599 -2.2981 0.3905 S 0 0 0 0 0 0 1.2524 1.4497 0.3561 C 0 0 0 0 0 0 0.1781 0.5810 0.0480 C 0 0 0 0 0 0 -1.1589 0.9728 0.2598 C 0 0 0 0 0 0 -1.4433 2.2452 0.7853 C 0 0 0 0 0 0 -0.3900 3.1222 1.0983 C 0 0 0 0 0 0 0.9455 2.7260 0.8840 C 0 0 0 0 0 0 -2.7259 2.6247 0.9897 F 0 0 0 0 0 0 7.7414 0.1021 -0.7858 N 0 0 0 0 0 0 4.8054 -10.0052 0.4282 H 0 0 0 0 0 0 5.0366 -8.4484 1.2145 H 0 0 0 0 0 0 4.6643 -8.5338 -0.5255 H 0 0 0 0 0 0 5.6874 -6.5139 0.0117 H 0 0 0 0 0 0 9.5520 -4.7666 -0.6561 H 0 0 0 0 0 0 8.5394 -9.8884 -2.2109 H 0 0 0 0 0 0 10.1793 -9.2160 -2.2271 H 0 0 0 0 0 0 9.8924 -10.8352 -1.5925 H 0 0 0 0 0 0 11.5552 -5.3840 -1.6019 H 0 0 0 0 0 0 11.6677 -5.4190 0.1749 H 0 0 0 0 0 0 12.7851 -6.3585 -0.8071 H 0 0 0 0 0 0 5.8866 -4.2525 -0.4027 H 0 0 0 0 0 0 5.7226 2.2227 -0.8337 H 0 0 0 0 0 0 3.3726 2.9982 -0.4858 H 0 0 0 0 0 0 0.3829 -0.3993 -0.3574 H 0 0 0 0 0 0 -1.9680 0.2990 0.0205 H 0 0 0 0 0 0 -0.6109 4.0976 1.5057 H 0 0 0 0 0 0 1.7412 3.4088 1.1418 H 0 0 0 0 0 0 7.8252 1.1063 -0.7200 H 0 0 0 0 0 0 8.6154 -0.3996 -0.6588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00661703 > 67.5024 > 7.10764e-05 > 1 $$$$ ZINC00662353 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.4559 -7.6881 -3.0081 C 0 0 0 0 0 0 1.3910 -7.4573 -1.9227 C 0 0 0 0 0 0 1.6991 -6.2842 -1.0844 N 0 0 0 0 0 0 2.4196 -6.3655 0.0410 C 0 0 0 0 0 0 2.8966 -7.3807 0.5471 O 0 0 0 0 0 0 2.5816 -4.9819 0.6283 C 0 0 1 0 0 0 3.6251 -4.6897 0.5000 H 0 0 0 0 0 0 1.7337 -4.2542 -0.3167 N 0 0 0 0 0 0 1.2985 -5.0121 -1.3585 C 0 0 0 0 0 0 0.4518 -4.4528 -2.6900 S 0 0 0 0 0 0 1.5596 -2.8467 -0.1994 N 0 0 0 0 0 0 0.4945 -2.3255 0.4268 C 0 0 0 0 0 0 -0.3538 -3.0130 0.9964 O 0 0 0 0 0 0 0.3984 -0.8321 0.4230 C 0 0 0 0 0 0 -0.8606 -0.2096 0.2780 C 0 0 0 0 0 0 -0.9685 1.1947 0.3200 C 0 0 0 0 0 0 0.1816 1.9821 0.5217 C 0 0 0 0 0 0 1.4364 1.3668 0.6862 C 0 0 0 0 0 0 1.5464 -0.0351 0.6390 C 0 0 0 0 0 0 2.5383 2.1240 0.8928 F 0 0 0 0 0 0 2.1387 -4.8887 2.1102 C 0 0 0 0 0 0 2.5844 -3.5846 2.7647 C 0 0 0 0 0 0 3.7291 -3.1824 2.5733 O 0 0 0 0 0 0 1.6510 -2.9222 3.4683 N 0 0 0 0 0 0 1.7187 -1.5972 3.9745 C 0 0 0 0 0 0 0.5135 -0.8697 4.0454 C 0 0 0 0 0 0 0.5137 0.4569 4.5124 C 0 0 0 0 0 0 1.7153 1.0630 4.9245 C 0 0 0 0 0 0 2.9330 0.3403 4.8792 C 0 0 0 0 0 0 2.9198 -0.9889 4.4099 C 0 0 0 0 0 0 4.1523 0.8507 5.2687 O 0 0 0 0 0 0 4.2210 2.2165 5.6510 C 0 0 0 0 0 0 5.6784 2.5528 5.9712 C 0 0 0 0 0 0 2.5237 -6.8399 -3.6902 H 0 0 0 0 0 0 3.4418 -7.8505 -2.5710 H 0 0 0 0 0 0 2.2130 -8.5680 -3.6046 H 0 0 0 0 0 0 1.3233 -8.3490 -1.2961 H 0 0 0 0 0 0 0.4049 -7.3649 -2.3802 H 0 0 0 0 0 0 2.2172 -2.3181 -0.7529 H 0 0 0 0 0 0 -1.7470 -0.8134 0.1350 H 0 0 0 0 0 0 -1.9331 1.6671 0.2023 H 0 0 0 0 0 0 0.1055 3.0588 0.5584 H 0 0 0 0 0 0 2.5155 -0.4855 0.8005 H 0 0 0 0 0 0 1.0605 -5.0286 2.1971 H 0 0 0 0 0 0 2.6000 -5.6961 2.6806 H 0 0 0 0 0 0 0.7302 -3.3363 3.4658 H 0 0 0 0 0 0 -0.4170 -1.3122 3.7182 H 0 0 0 0 0 0 -0.4106 1.0145 4.5491 H 0 0 0 0 0 0 1.6759 2.0830 5.2744 H 0 0 0 0 0 0 3.8550 -1.5288 4.3873 H 0 0 0 0 0 0 3.8658 2.8574 4.8423 H 0 0 0 0 0 0 3.6012 2.3970 6.5305 H 0 0 0 0 0 0 5.7826 3.5954 6.2711 H 0 0 0 0 0 0 6.0525 1.9296 6.7836 H 0 0 0 0 0 0 6.3153 2.3877 5.1020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00662353 > 6_S_8_4_21_7 > -8.75977 > 7.08794e-05 > 1 > 6_S_8_4_21_7 $$$$ ZINC00664338 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.2870 2.6484 0.1688 C 0 0 0 0 0 0 -0.8880 2.3561 1.5346 C 0 0 0 0 0 0 -0.2406 1.8900 2.6332 C 0 0 0 0 0 0 -0.9850 1.6817 3.9670 C 0 0 1 0 0 0 -0.5535 0.4697 4.7718 C 0 0 0 0 0 0 -0.5941 -0.8828 4.3842 C 0 0 0 0 0 0 -0.1428 -1.8521 5.3064 C 0 0 0 0 0 0 0.3328 -1.4660 6.5826 C 0 0 0 0 0 0 0.3665 -0.1044 6.9567 C 0 0 0 0 0 0 -0.0863 0.8478 6.0232 C 0 0 0 0 0 0 -0.1464 2.2458 6.1509 N 0 0 0 0 0 0 -0.6454 2.7733 5.0063 C 0 0 0 0 0 0 -0.8414 3.9638 4.7654 O 0 0 0 0 0 0 0.3012 2.9147 7.3819 C 0 0 0 0 0 0 0.2480 4.4345 7.4155 C 0 0 0 0 0 0 1.3551 5.1934 6.9786 C 0 0 0 0 0 0 1.2986 6.6009 6.9961 C 0 0 0 0 0 0 0.1353 7.2537 7.4487 C 0 0 0 0 0 0 -0.9715 6.4999 7.8822 C 0 0 0 0 0 0 -0.9155 5.0934 7.8677 C 0 0 0 0 0 0 -2.6393 7.4359 8.5290 Br 0 0 0 0 0 0 -2.4874 1.6953 3.7141 C 0 0 0 0 0 0 -3.0223 2.1845 2.5749 C 0 0 0 0 0 0 -2.2390 2.6133 1.5349 O 0 0 0 0 0 0 -4.3695 2.3030 2.2909 N 0 0 0 0 0 0 -3.3145 1.2424 4.7868 C 0 0 0 0 0 0 -3.9975 0.9069 5.6600 N 0 0 0 0 0 0 1.1992 1.5082 2.5460 C 0 0 0 0 0 0 1.7025 0.9348 1.5785 O 0 0 0 0 0 0 1.8941 1.8190 3.6548 O 0 0 0 0 0 0 3.2618 1.4599 3.7423 C 0 0 0 0 0 0 -0.0342 1.7201 -0.3442 H 0 0 0 0 0 0 0.6156 3.2532 0.2606 H 0 0 0 0 0 0 -0.9938 3.1963 -0.4549 H 0 0 0 0 0 0 -0.9575 -1.1752 3.4089 H 0 0 0 0 0 0 -0.1632 -2.8984 5.0363 H 0 0 0 0 0 0 0.6710 -2.2211 7.2777 H 0 0 0 0 0 0 0.7287 0.1841 7.9328 H 0 0 0 0 0 0 -0.2959 2.5324 8.2108 H 0 0 0 0 0 0 1.3277 2.6063 7.5828 H 0 0 0 0 0 0 2.2461 4.6998 6.6177 H 0 0 0 0 0 0 2.1442 7.1806 6.6559 H 0 0 0 0 0 0 0.0855 8.3323 7.4597 H 0 0 0 0 0 0 -1.7755 4.5275 8.1942 H 0 0 0 0 0 0 -5.0952 2.1504 2.9798 H 0 0 0 0 0 0 -4.6720 2.7662 1.4443 H 0 0 0 0 0 0 3.6703 1.7841 4.6992 H 0 0 0 0 0 0 3.3835 0.3785 3.6681 H 0 0 0 0 0 0 3.8396 1.9313 2.9461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 12 1 0 0 0 4 5 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 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00664338 > 4_S_12_3_22_5 > 30.2166 > 0.000129179 > 1 > 4_S_12_3_22_5 $$$$ ZINC00664340 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.6052 -1.3792 1.3719 C 0 0 0 0 0 0 -3.6177 -0.5666 0.5493 C 0 0 0 0 0 0 -2.9684 0.5638 0.9287 C 0 0 0 0 0 0 -2.0227 1.3014 -0.0398 C 0 0 2 0 0 0 -0.7832 1.9059 0.5935 C 0 0 0 0 0 0 0.2387 1.2407 1.2965 C 0 0 0 0 0 0 1.3104 2.0112 1.7981 C 0 0 0 0 0 0 1.3488 3.4114 1.5931 C 0 0 0 0 0 0 0.3157 4.0640 0.8848 C 0 0 0 0 0 0 -0.7452 3.2791 0.3935 C 0 0 0 0 0 0 -1.8809 3.6865 -0.3268 N 0 0 0 0 0 0 -2.6470 2.6008 -0.5954 C 0 0 0 0 0 0 -3.7115 2.5821 -1.2120 O 0 0 0 0 0 0 -2.0960 5.1011 -0.6668 C 0 0 0 0 0 0 -3.3770 5.4600 -1.4047 C 0 0 0 0 0 0 -4.5451 5.7850 -0.6820 C 0 0 0 0 0 0 -5.7346 6.1024 -1.3667 C 0 0 0 0 0 0 -5.7605 6.0942 -2.7751 C 0 0 0 0 0 0 -4.5981 5.7676 -3.4986 C 0 0 0 0 0 0 -3.4081 5.4529 -2.8158 C 0 0 0 0 0 0 -4.6360 5.7542 -5.5172 Br 0 0 0 0 0 0 -1.6793 0.3840 -1.2069 C 0 0 0 0 0 0 -2.3993 -0.7228 -1.4898 C 0 0 0 0 0 0 -3.4282 -1.1404 -0.6861 O 0 0 0 0 0 0 -2.2064 -1.5693 -2.5649 N 0 0 0 0 0 0 -0.6032 0.8033 -2.0470 C 0 0 0 0 0 0 0.2473 1.1478 -2.7538 N 0 0 0 0 0 0 -3.1126 1.0762 2.3226 C 0 0 0 0 0 0 -3.1627 0.3545 3.3200 O 0 0 0 0 0 0 -3.1436 2.4190 2.3891 O 0 0 0 0 0 0 -3.2149 3.0516 3.6547 C 0 0 0 0 0 0 -5.3644 -0.7360 1.8178 H 0 0 0 0 0 0 -5.1149 -2.1139 0.7481 H 0 0 0 0 0 0 -4.0892 -1.9143 2.1695 H 0 0 0 0 0 0 0.2070 0.1713 1.4520 H 0 0 0 0 0 0 2.1097 1.5271 2.3411 H 0 0 0 0 0 0 2.1783 3.9855 1.9806 H 0 0 0 0 0 0 0.3515 5.1325 0.7298 H 0 0 0 0 0 0 -2.0613 5.6819 0.2555 H 0 0 0 0 0 0 -1.2493 5.4372 -1.2666 H 0 0 0 0 0 0 -4.5367 5.7806 0.3986 H 0 0 0 0 0 0 -6.6296 6.3451 -0.8127 H 0 0 0 0 0 0 -6.6710 6.3324 -3.3044 H 0 0 0 0 0 0 -2.5262 5.1949 -3.3834 H 0 0 0 0 0 0 -2.8562 -2.3239 -2.7412 H 0 0 0 0 0 0 -1.5753 -1.3590 -3.3278 H 0 0 0 0 0 0 -2.3492 2.7928 4.2660 H 0 0 0 0 0 0 -3.2317 4.1339 3.5285 H 0 0 0 0 0 0 -4.1192 2.7550 4.1877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 12 1 0 0 0 4 5 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 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00664340 > 4_R_12_3_22_5 > 30.2166 > 0.000118277 > 1 > 4_R_12_3_22_5 $$$$ ZINC00665036 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.7561 -8.1375 0.7274 C 0 0 0 0 0 0 7.8746 -7.3731 0.2983 O 0 0 0 0 0 0 7.8061 -5.9988 0.4199 C 0 0 0 0 0 0 6.6202 -5.2963 0.7471 C 0 0 0 0 0 0 6.6278 -3.8898 0.8881 C 0 0 0 0 0 0 7.8189 -3.1783 0.6491 C 0 0 0 0 0 0 8.9986 -3.8636 0.3084 C 0 0 0 0 0 0 8.9959 -5.2736 0.1889 C 0 0 0 0 0 0 10.1404 -6.0458 -0.1380 N 0 0 0 0 0 0 11.3509 -5.6742 -0.5783 C 0 0 0 0 0 0 11.7039 -4.5143 -0.7884 O 0 0 0 0 0 0 12.2815 -6.7946 -0.8201 C 0 0 0 0 0 0 13.5763 -6.7953 -1.2626 C 0 0 0 0 0 0 13.9917 -8.1557 -1.3119 C 0 0 0 0 0 0 12.9186 -8.8910 -0.8955 C 0 0 0 0 0 0 11.8683 -8.0788 -0.5924 O 0 0 0 0 0 0 5.4486 -3.1444 1.1703 N 0 0 0 0 0 0 4.5157 -3.3418 2.1456 C 0 0 0 0 0 0 4.6428 -4.4823 3.3699 S 0 0 0 0 0 0 3.5077 -2.4501 1.9289 N 0 0 0 0 0 0 2.3859 -2.1654 2.6258 C 0 0 0 0 0 0 2.0659 -2.5967 3.7310 O 0 0 0 0 0 0 1.5252 -1.1317 1.9580 C 0 0 0 0 0 0 1.3234 -1.1402 0.5568 C 0 0 0 0 0 0 0.5003 -0.1701 -0.0481 C 0 0 0 0 0 0 -0.1383 0.8087 0.7356 C 0 0 0 0 0 0 0.0633 0.8262 2.1401 C 0 0 0 0 0 0 0.8761 -0.1529 2.7414 C 0 0 0 0 0 0 -0.5291 1.7791 2.9361 O 0 0 0 0 0 0 -1.0359 2.9061 2.2297 C 0 0 0 0 0 0 -1.8218 2.4302 0.9979 C 0 0 0 0 0 0 -0.9475 1.7332 0.1167 O 0 0 0 0 0 0 6.4894 -7.9134 1.7616 H 0 0 0 0 0 0 5.8898 -7.9689 0.0865 H 0 0 0 0 0 0 7.0025 -9.1978 0.6738 H 0 0 0 0 0 0 5.6922 -5.8245 0.8999 H 0 0 0 0 0 0 7.8461 -2.1020 0.7364 H 0 0 0 0 0 0 9.8949 -3.2837 0.1515 H 0 0 0 0 0 0 10.0087 -7.0450 -0.0658 H 0 0 0 0 0 0 14.1456 -5.9125 -1.5167 H 0 0 0 0 0 0 14.9533 -8.5457 -1.6134 H 0 0 0 0 0 0 12.7400 -9.9488 -0.7620 H 0 0 0 0 0 0 5.3709 -2.2992 0.6294 H 0 0 0 0 0 0 3.5747 -1.8898 1.0997 H 0 0 0 0 0 0 1.7745 -1.9001 -0.0650 H 0 0 0 0 0 0 0.3394 -0.1830 -1.1164 H 0 0 0 0 0 0 1.0091 -0.1451 3.8146 H 0 0 0 0 0 0 -1.6822 3.4783 2.8954 H 0 0 0 0 0 0 -0.2134 3.5600 1.9364 H 0 0 0 0 0 0 -2.6476 1.7806 1.2918 H 0 0 0 0 0 0 -2.2520 3.2809 0.4692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00665036 > 21.7057 > 5.57261e-05 > 1 $$$$ ZINC00667447 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.9726 -1.3643 10.6328 C 0 0 0 0 0 0 0.0400 -0.2338 10.4312 C 0 0 0 0 0 0 -0.3050 0.4938 9.2660 O 0 0 0 0 0 0 0.4875 1.5000 8.8526 C 0 0 0 0 0 0 1.5092 1.8509 9.4454 O 0 0 0 0 0 0 0.0093 2.1367 7.5911 C 0 0 0 0 0 0 0.7754 3.1644 6.9983 C 0 0 0 0 0 0 0.3713 3.7523 5.7841 C 0 0 0 0 0 0 -0.8054 3.3237 5.1352 C 0 0 0 0 0 0 -1.5976 2.3229 5.7475 C 0 0 0 0 0 0 -1.1896 1.7329 6.9589 C 0 0 0 0 0 0 -1.0853 3.9029 3.8672 N 0 0 0 0 0 0 -1.9777 3.5309 2.9350 C 0 0 0 0 0 0 -2.8536 2.6827 3.0852 O 0 0 0 0 0 0 -1.7907 4.1587 1.5527 C 0 0 2 0 0 0 -1.2350 5.0913 1.6663 H 0 0 0 0 0 0 -3.1406 4.5037 0.9007 C 0 0 0 0 0 0 -1.0282 3.2874 0.6533 N 0 0 1 0 0 0 0.6124 2.8961 0.9986 S 0 0 0 0 0 0 1.1957 4.0819 1.6451 O 0 0 0 0 0 0 1.1799 2.3491 -0.2393 O 0 0 0 0 0 0 0.5515 1.5664 2.2091 C 0 0 0 0 0 0 1.4925 1.5635 3.2582 C 0 0 0 0 0 0 1.4077 0.5898 4.2737 C 0 0 0 0 0 0 0.3829 -0.3756 4.2384 C 0 0 0 0 0 0 -0.5409 -0.3879 3.1738 C 0 0 0 0 0 0 -0.4567 0.5818 2.1527 C 0 0 0 0 0 0 0.2274 -1.7269 5.7298 Br 0 0 0 0 0 0 -0.7326 -1.9460 11.5228 H 0 0 0 0 0 0 -1.9820 -0.9701 10.7520 H 0 0 0 0 0 0 -0.9749 -2.0432 9.7796 H 0 0 0 0 0 0 1.0454 -0.6453 10.3285 H 0 0 0 0 0 0 0.0432 0.4318 11.2956 H 0 0 0 0 0 0 1.6916 3.4951 7.4679 H 0 0 0 0 0 0 0.9941 4.5175 5.3432 H 0 0 0 0 0 0 -2.5140 1.9667 5.3035 H 0 0 0 0 0 0 -1.8051 0.9540 7.3859 H 0 0 0 0 0 0 -0.4188 4.5931 3.5503 H 0 0 0 0 0 0 -3.7348 3.6109 0.7015 H 0 0 0 0 0 0 -3.7334 5.1525 1.5469 H 0 0 0 0 0 0 -2.9973 5.0274 -0.0448 H 0 0 0 0 0 0 -1.5471 2.4793 0.3185 H 0 0 0 0 0 0 2.2567 2.3264 3.2937 H 0 0 0 0 0 0 2.1090 0.5976 5.0952 H 0 0 0 0 0 0 -1.3256 -1.1299 3.1550 H 0 0 0 0 0 0 -1.1789 0.5885 1.3511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00667447 > 15_S_18_13_17_16 > -35.6997 > 6.84551e-05 > 1 > 15_S_18_13_17_16 > 18_S_19_15_42 $$$$ ZINC00667649 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.3508 -0.1932 2.7271 C 0 0 0 0 0 0 -4.2450 -1.4000 1.9472 S 0 0 0 0 0 0 -5.2637 -2.4714 0.9681 C 0 0 0 0 0 0 -6.5146 -2.8945 1.4618 C 0 0 0 0 0 0 -7.3265 -3.7482 0.6920 C 0 0 0 0 0 0 -6.8880 -4.1801 -0.5734 C 0 0 0 0 0 0 -5.6377 -3.7636 -1.0698 C 0 0 0 0 0 0 -4.8114 -2.9090 -0.2996 C 0 0 0 0 0 0 -3.5444 -2.4310 -0.7304 N 0 0 0 0 0 0 -2.7881 -2.7641 -1.7877 C 0 0 0 0 0 0 -3.0882 -3.6057 -2.6316 O 0 0 0 0 0 0 -1.4517 -2.0273 -1.9095 C 0 0 0 0 0 0 -1.4284 -0.9256 -1.0035 O 0 0 0 0 0 0 -0.3200 -0.1075 -0.9830 C 0 0 0 0 0 0 0.8424 -0.3353 -1.7646 C 0 0 0 0 0 0 1.9341 0.5527 -1.6912 C 0 0 0 0 0 0 1.8690 1.6675 -0.8357 C 0 0 0 0 0 0 0.7291 1.9015 -0.0485 C 0 0 0 0 0 0 -0.3620 1.0181 -0.1267 C 0 0 0 0 0 0 -1.7663 1.3319 0.8277 Cl 0 0 0 0 0 0 3.2377 2.8136 -0.7603 S 0 0 0 0 0 0 3.1646 3.5656 0.5001 O 0 0 0 0 0 0 4.4575 2.0965 -1.1546 O 0 0 0 0 0 0 2.8799 3.9050 -2.0365 N 0 0 2 0 0 0 1.7384 4.8168 -1.9471 C 0 0 0 0 0 0 0.6004 4.3479 -2.8749 C 0 0 0 0 0 0 -0.5828 5.3278 -2.8349 C 0 0 0 0 0 0 -0.1362 6.7568 -3.1853 C 0 0 0 0 0 0 1.0048 7.2243 -2.2665 C 0 0 0 0 0 0 2.1891 6.2449 -2.3004 C 0 0 0 0 0 0 -4.7650 0.5739 3.2339 H 0 0 0 0 0 0 -5.9753 0.2914 1.9763 H 0 0 0 0 0 0 -5.9943 -0.6724 3.4644 H 0 0 0 0 0 0 -6.8541 -2.5766 2.4353 H 0 0 0 0 0 0 -8.2839 -4.0734 1.0728 H 0 0 0 0 0 0 -7.5099 -4.8342 -1.1677 H 0 0 0 0 0 0 -5.3390 -4.1112 -2.0467 H 0 0 0 0 0 0 -3.1271 -1.7385 -0.1195 H 0 0 0 0 0 0 -1.3351 -1.6833 -2.9384 H 0 0 0 0 0 0 -0.6490 -2.7307 -1.6839 H 0 0 0 0 0 0 0.9238 -1.1835 -2.4274 H 0 0 0 0 0 0 2.8230 0.3843 -2.2828 H 0 0 0 0 0 0 0.6938 2.7607 0.6053 H 0 0 0 0 0 0 3.0503 3.4961 -2.9524 H 0 0 0 0 0 0 1.3764 4.8249 -0.9170 H 0 0 0 0 0 0 0.9630 4.2677 -3.9007 H 0 0 0 0 0 0 0.2547 3.3540 -2.5901 H 0 0 0 0 0 0 -1.0320 5.3181 -1.8406 H 0 0 0 0 0 0 -1.3604 5.0012 -3.5263 H 0 0 0 0 0 0 -0.9817 7.4414 -3.1056 H 0 0 0 0 0 0 0.1921 6.7947 -4.2251 H 0 0 0 0 0 0 0.6376 7.3156 -1.2432 H 0 0 0 0 0 0 1.3382 8.2197 -2.5623 H 0 0 0 0 0 0 2.9594 6.5755 -1.6016 H 0 0 0 0 0 0 2.6450 6.2608 -3.2913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00667649 > -16.0343 > 6.15381e-05 > 1 > 24_S_21_25_44 $$$$ ZINC00668868 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.0385 0.0888 -0.5441 C 0 0 0 0 0 0 0.0996 1.4957 -0.4140 O 0 0 0 0 0 0 1.3709 2.0325 -0.4084 C 0 0 0 0 0 0 2.5514 1.2531 -0.4552 C 0 0 0 0 0 0 3.8213 1.8652 -0.4461 C 0 0 0 0 0 0 3.9147 3.2743 -0.4172 C 0 0 0 0 0 0 2.7476 4.0730 -0.3649 C 0 0 0 0 0 0 1.4841 3.4412 -0.3537 C 0 0 0 0 0 0 0.3552 4.2184 -0.3168 O 0 0 0 0 0 0 -0.2096 4.3235 0.9788 C 0 0 0 0 0 0 2.7637 5.4522 -0.3207 O 0 0 0 0 0 0 4.0172 6.1175 -0.3203 C 0 0 0 0 0 0 5.0540 1.0144 -0.5216 C 0 0 0 0 0 0 5.0501 -0.0549 -1.1300 O 0 0 0 0 0 0 6.1108 1.4772 0.1554 N 0 0 0 0 0 0 7.3082 0.7423 0.2628 N 0 0 0 0 0 0 8.1481 0.6356 -0.9445 C 0 0 2 0 0 0 7.5240 0.3829 -1.8027 H 0 0 0 0 0 0 9.0541 -0.5012 -0.7772 N 0 0 0 0 0 0 9.5492 -0.8796 0.4159 C 0 0 0 0 0 0 10.6617 -1.7416 0.4853 C 0 0 0 0 0 0 11.1927 -2.1030 1.7387 C 0 0 0 0 0 0 10.6124 -1.6067 2.9222 C 0 0 0 0 0 0 9.4947 -0.7516 2.8540 C 0 0 0 0 0 0 8.9559 -0.3847 1.6015 C 0 0 0 0 0 0 7.7409 0.4977 1.5147 C 0 0 0 0 0 0 7.1688 0.9208 2.5249 O 0 0 0 0 0 0 8.8699 1.9586 -1.2416 C 0 0 0 0 0 0 10.1374 2.2270 -0.6721 C 0 0 0 0 0 0 10.8026 3.4377 -0.9308 C 0 0 0 0 0 0 10.2089 4.4039 -1.7603 C 0 0 0 0 0 0 8.9453 4.1594 -2.3276 C 0 0 0 0 0 0 8.2737 2.9470 -2.0684 C 0 0 0 0 0 0 7.0433 2.7512 -2.6248 O 0 0 0 0 0 0 12.6111 3.7893 -0.1075 Br 0 0 0 0 0 0 -1.0977 -0.1672 -0.5664 H 0 0 0 0 0 0 0.4070 -0.2723 -1.4721 H 0 0 0 0 0 0 0.4090 -0.4355 0.3012 H 0 0 0 0 0 0 2.5104 0.1749 -0.5006 H 0 0 0 0 0 0 4.8919 3.7301 -0.4495 H 0 0 0 0 0 0 0.5074 4.7422 1.6865 H 0 0 0 0 0 0 -1.0744 4.9857 0.9464 H 0 0 0 0 0 0 -0.5438 3.3549 1.3524 H 0 0 0 0 0 0 4.5796 5.9084 -1.2311 H 0 0 0 0 0 0 3.8512 7.1938 -0.2759 H 0 0 0 0 0 0 4.6156 5.8406 0.5486 H 0 0 0 0 0 0 6.0891 2.2434 0.8097 H 0 0 0 0 0 0 9.4813 -0.8628 -1.6177 H 0 0 0 0 0 0 11.1188 -2.1248 -0.4154 H 0 0 0 0 0 0 12.0473 -2.7617 1.7920 H 0 0 0 0 0 0 11.0198 -1.8863 3.8835 H 0 0 0 0 0 0 9.0439 -0.3821 3.7647 H 0 0 0 0 0 0 10.6183 1.5074 -0.0281 H 0 0 0 0 0 0 10.7249 5.3324 -1.9557 H 0 0 0 0 0 0 8.4993 4.9150 -2.9577 H 0 0 0 0 0 0 6.8061 3.3811 -3.2904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 28 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 M END > ZINC00668868 > 17_S_16_19_28_18 > -14.6836 > 5.87149e-05 > 1 > 17_S_16_19_28_18 $$$$ ZINC00673942 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.1181 -1.2488 5.2069 C 0 0 0 0 0 0 -7.2119 -2.1977 4.0301 C 0 0 0 0 0 0 -7.7404 -1.7548 2.8019 C 0 0 0 0 0 0 -7.8268 -2.6401 1.7119 C 0 0 0 0 0 0 -7.3840 -3.9740 1.8372 C 0 0 0 0 0 0 -6.8642 -4.4246 3.0739 C 0 0 0 0 0 0 -6.7794 -3.5321 4.1632 C 0 0 0 0 0 0 -6.3780 -5.8540 3.2437 C 0 0 0 0 0 0 -7.4563 -4.8163 0.7927 N 0 0 0 0 0 0 -6.9661 -4.5261 -0.8302 S 0 0 0 0 0 0 -7.9521 -3.5955 -1.3992 O 0 0 0 0 0 0 -6.7490 -5.8641 -1.3981 O 0 0 0 0 0 0 -5.3875 -3.7018 -0.6345 C 0 0 0 0 0 0 -4.2331 -4.4661 -0.3858 C 0 0 0 0 0 0 -2.9946 -3.8214 -0.1966 C 0 0 0 0 0 0 -2.9100 -2.4071 -0.2467 C 0 0 0 0 0 0 -4.0752 -1.6540 -0.5146 C 0 0 0 0 0 0 -5.3139 -2.2982 -0.7035 C 0 0 0 0 0 0 -1.6959 -1.6897 -0.0752 N 0 0 0 0 0 0 -0.5651 -2.0726 0.5437 C 0 0 0 0 0 0 -0.3911 -3.1625 1.0834 O 0 0 0 0 0 0 0.5161 -1.0334 0.5316 C 0 0 0 0 0 0 0.9186 -0.4665 -0.7008 C 0 0 0 0 0 0 1.9474 0.4942 -0.7468 C 0 0 0 0 0 0 2.5855 0.8954 0.4409 C 0 0 0 0 0 0 2.1924 0.3359 1.6711 C 0 0 0 0 0 0 1.1634 -0.6254 1.7255 C 0 0 0 0 0 0 0.6223 -1.3321 3.5434 Br 0 0 0 0 0 0 -7.9893 -1.3632 5.8523 H 0 0 0 0 0 0 -6.2238 -1.4514 5.7970 H 0 0 0 0 0 0 -7.0719 -0.2119 4.8729 H 0 0 0 0 0 0 -8.0872 -0.7379 2.6899 H 0 0 0 0 0 0 -8.2474 -2.2878 0.7811 H 0 0 0 0 0 0 -6.3786 -3.8703 5.1080 H 0 0 0 0 0 0 -5.5945 -6.0786 2.5192 H 0 0 0 0 0 0 -5.9671 -6.0189 4.2400 H 0 0 0 0 0 0 -7.2002 -6.5554 3.1002 H 0 0 0 0 0 0 -7.3838 -5.7911 1.0275 H 0 0 0 0 0 0 -4.3047 -5.5430 -0.3406 H 0 0 0 0 0 0 -2.1234 -4.4342 -0.0169 H 0 0 0 0 0 0 -4.0356 -0.5755 -0.5643 H 0 0 0 0 0 0 -6.2107 -1.7262 -0.8928 H 0 0 0 0 0 0 -1.6954 -0.7327 -0.3882 H 0 0 0 0 0 0 0.4521 -0.7830 -1.6233 H 0 0 0 0 0 0 2.2538 0.9167 -1.6937 H 0 0 0 0 0 0 3.3775 1.6300 0.4101 H 0 0 0 0 0 0 2.6779 0.6458 2.5850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC00673942 > -3.60352 > 7.84478e-05 > 1 $$$$ ZINC00674204 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.8997 -0.1023 -2.9650 C 0 0 0 0 0 0 1.6020 0.4586 -1.5894 C 0 0 0 0 0 0 2.6094 0.4809 -0.6041 C 0 0 0 0 0 0 2.3310 0.9914 0.6795 C 0 0 0 0 0 0 1.0429 1.4801 0.9752 C 0 0 0 0 0 0 0.0320 1.4773 -0.0104 C 0 0 0 0 0 0 0.3160 0.9530 -1.2889 C 0 0 0 0 0 0 -1.1997 1.9566 0.2384 N 0 0 0 0 0 0 -1.6955 3.1732 1.3539 S 0 0 0 0 0 0 -3.0055 3.6166 0.8570 O 0 0 0 0 0 0 -1.5357 2.5894 2.6935 O 0 0 0 0 0 0 -0.5004 4.4864 1.1082 C 0 0 0 0 0 0 0.5001 4.7215 2.0693 C 0 0 0 0 0 0 1.4513 5.7386 1.8554 C 0 0 0 0 0 0 1.4067 6.5234 0.6752 C 0 0 0 0 0 0 0.3837 6.2879 -0.2711 C 0 0 0 0 0 0 -0.5659 5.2687 -0.0589 C 0 0 0 0 0 0 2.3225 7.5730 0.3918 N 0 0 0 0 0 0 3.5428 7.8052 0.9057 C 0 0 0 0 0 0 4.0647 7.1605 1.8116 O 0 0 0 0 0 0 4.2422 9.0035 0.3339 C 0 0 0 0 0 0 4.1474 9.3258 -1.0394 C 0 0 0 0 0 0 4.8279 10.4458 -1.5577 C 0 0 0 0 0 0 5.6238 11.2599 -0.7132 C 0 0 0 0 0 0 5.7274 10.9221 0.6536 C 0 0 0 0 0 0 5.0489 9.8031 1.1696 C 0 0 0 0 0 0 6.8573 12.0475 1.8947 Br 0 0 0 0 0 0 6.3160 12.3714 -1.1454 O 0 0 0 0 0 0 6.2480 12.7197 -2.5197 C 0 0 0 0 0 0 3.4062 1.0087 1.7467 C 0 0 0 0 0 0 1.6909 -1.1722 -2.9874 H 0 0 0 0 0 0 1.2890 0.3834 -3.7265 H 0 0 0 0 0 0 2.9470 0.0483 -3.2287 H 0 0 0 0 0 0 3.5949 0.0987 -0.8310 H 0 0 0 0 0 0 0.8369 1.8456 1.9702 H 0 0 0 0 0 0 -0.4500 0.9325 -2.0504 H 0 0 0 0 0 0 -1.9134 1.7342 -0.4345 H 0 0 0 0 0 0 0.5346 4.1196 2.9659 H 0 0 0 0 0 0 2.1997 5.8987 2.6173 H 0 0 0 0 0 0 0.3207 6.8787 -1.1734 H 0 0 0 0 0 0 -1.3453 5.0774 -0.7822 H 0 0 0 0 0 0 2.0506 8.2145 -0.3342 H 0 0 0 0 0 0 3.5683 8.7102 -1.7127 H 0 0 0 0 0 0 4.7295 10.6570 -2.6114 H 0 0 0 0 0 0 5.1508 9.5603 2.2180 H 0 0 0 0 0 0 6.6446 11.9251 -3.1530 H 0 0 0 0 0 0 5.2259 12.9501 -2.8230 H 0 0 0 0 0 0 6.8513 13.6107 -2.6938 H 0 0 0 0 0 0 3.2489 0.1927 2.4525 H 0 0 0 0 0 0 4.3996 0.8985 1.3109 H 0 0 0 0 0 0 3.3840 1.9492 2.2982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00674204 > -1.66312 > 0.000102691 > 1 $$$$ ZINC00674320 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.7561 -3.1877 0.2755 C 0 0 0 0 0 0 4.4436 -3.3135 -0.2214 C 0 0 0 0 0 0 3.7362 -2.1662 -0.6247 C 0 0 0 0 0 0 4.3312 -0.8944 -0.5382 C 0 0 0 0 0 0 5.6446 -0.7698 -0.0432 C 0 0 0 0 0 0 6.3709 -1.9126 0.3613 C 0 0 0 0 0 0 7.6834 -1.6986 0.8653 N 0 0 0 0 0 0 8.6813 -2.5787 1.0602 C 0 0 0 0 0 0 8.6138 -3.7782 0.8023 O 0 0 0 0 0 0 9.9849 -2.0014 1.6321 C 0 0 0 0 0 0 11.1548 -2.1992 0.6443 C 0 0 0 0 0 0 12.4733 -1.6470 1.2134 C 0 0 0 0 0 0 12.7990 -2.2819 2.5748 C 0 0 0 0 0 0 11.6398 -2.0986 3.5673 C 0 0 0 0 0 0 10.3236 -2.6495 2.9918 C 0 0 0 0 0 0 2.0553 -2.3090 -1.2300 S 0 0 0 0 0 0 1.6962 -3.7243 -1.3993 O 0 0 0 0 0 0 1.8422 -1.3250 -2.3002 O 0 0 0 0 0 0 1.1006 -1.7282 0.0832 N 0 0 0 0 0 0 1.1456 -2.0538 1.3868 C 0 0 0 0 0 0 0.7029 -1.1120 2.3399 C 0 0 0 0 0 0 0.7446 -1.4173 3.7143 C 0 0 0 0 0 0 1.2223 -2.6690 4.1445 C 0 0 0 0 0 0 1.6527 -3.6179 3.1990 C 0 0 0 0 0 0 1.6113 -3.3136 1.8248 C 0 0 0 0 0 0 1.2884 -3.1300 6.2322 I 0 0 0 0 0 0 6.2658 -4.0864 0.5892 H 0 0 0 0 0 0 3.9768 -4.2852 -0.2919 H 0 0 0 0 0 0 3.7736 -0.0247 -0.8539 H 0 0 0 0 0 0 6.0887 0.2133 0.0158 H 0 0 0 0 0 0 7.9216 -0.7425 1.0716 H 0 0 0 0 0 0 9.8535 -0.9303 1.7916 H 0 0 0 0 0 0 11.2748 -3.2610 0.4198 H 0 0 0 0 0 0 10.9313 -1.7123 -0.3059 H 0 0 0 0 0 0 12.4039 -0.5637 1.3204 H 0 0 0 0 0 0 13.2876 -1.8353 0.5125 H 0 0 0 0 0 0 13.7118 -1.8450 2.9818 H 0 0 0 0 0 0 13.0007 -3.3460 2.4420 H 0 0 0 0 0 0 11.5239 -1.0405 3.8055 H 0 0 0 0 0 0 11.8733 -2.6016 4.5066 H 0 0 0 0 0 0 9.5123 -2.4807 3.7013 H 0 0 0 0 0 0 10.4048 -3.7322 2.8762 H 0 0 0 0 0 0 0.5687 -0.9100 -0.1629 H 0 0 0 0 0 0 0.3338 -0.1454 2.0294 H 0 0 0 0 0 0 0.4093 -0.6923 4.4413 H 0 0 0 0 0 0 2.0095 -4.5828 3.5281 H 0 0 0 0 0 0 1.9276 -4.0657 1.1173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00674320 > -4.64114 > 7.18108e-05 > 1 $$$$ ZINC00674351 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.5684 -3.3522 0.9678 C 0 0 0 0 0 0 -1.6622 -2.4929 0.7443 C 0 0 0 0 0 0 -2.0944 -2.2360 -0.5696 C 0 0 0 0 0 0 -1.4661 -2.8655 -1.6607 C 0 0 0 0 0 0 -0.3746 -3.7281 -1.4374 C 0 0 0 0 0 0 0.0929 -3.9646 -0.1257 C 0 0 0 0 0 0 1.1914 -4.8508 0.0260 N 0 0 0 0 0 0 2.0619 -4.9689 1.0429 C 0 0 0 0 0 0 2.0457 -4.2785 2.0598 O 0 0 0 0 0 0 3.1461 -6.0365 0.8764 C 0 0 0 0 0 0 3.0391 -6.6364 -0.4156 O 0 0 0 0 0 0 3.9350 -7.6280 -0.7474 C 0 0 0 0 0 0 4.9665 -8.0913 0.1084 C 0 0 0 0 0 0 5.8388 -9.1126 -0.3177 C 0 0 0 0 0 0 5.6925 -9.6804 -1.5961 C 0 0 0 0 0 0 4.6722 -9.2270 -2.4511 C 0 0 0 0 0 0 3.7999 -8.2062 -2.0261 C 0 0 0 0 0 0 6.9446 -11.1428 -2.2024 Br 0 0 0 0 0 0 -3.4791 -1.1315 -0.8474 S 0 0 0 0 0 0 -4.3753 -1.2214 0.3146 O 0 0 0 0 0 0 -3.9883 -1.3634 -2.2075 O 0 0 0 0 0 0 -2.7679 0.4524 -0.8282 N 0 0 0 0 0 0 -2.2415 1.0689 -2.0558 C 0 0 0 0 0 0 -0.8419 0.5628 -2.4474 C 0 0 0 0 0 0 0.2112 0.4961 -1.3236 C 0 0 0 0 0 0 0.0301 1.5069 -0.1784 C 0 0 0 0 0 0 -1.0006 1.0409 0.8658 C 0 0 0 0 0 0 -2.4745 1.1526 0.4348 C 0 0 0 0 0 0 -0.2597 -3.5342 1.9867 H 0 0 0 0 0 0 -2.1728 -2.0243 1.5729 H 0 0 0 0 0 0 -1.8253 -2.6792 -2.6623 H 0 0 0 0 0 0 0.1026 -4.1991 -2.2846 H 0 0 0 0 0 0 1.4084 -5.4561 -0.7533 H 0 0 0 0 0 0 4.1208 -5.5626 1.0021 H 0 0 0 0 0 0 3.0186 -6.7834 1.6613 H 0 0 0 0 0 0 5.1135 -7.6828 1.0965 H 0 0 0 0 0 0 6.6238 -9.4640 0.3356 H 0 0 0 0 0 0 4.5613 -9.6645 -3.4323 H 0 0 0 0 0 0 3.0190 -7.8645 -2.6894 H 0 0 0 0 0 0 -2.2221 2.1524 -1.9350 H 0 0 0 0 0 0 -2.9399 0.8846 -2.8735 H 0 0 0 0 0 0 -0.4683 1.2217 -3.2323 H 0 0 0 0 0 0 -0.9232 -0.4154 -2.9198 H 0 0 0 0 0 0 0.2360 -0.5109 -0.9066 H 0 0 0 0 0 0 1.1948 0.6381 -1.7728 H 0 0 0 0 0 0 0.9895 1.6115 0.3298 H 0 0 0 0 0 0 -0.2127 2.4994 -0.5593 H 0 0 0 0 0 0 -0.8742 1.6461 1.7643 H 0 0 0 0 0 0 -0.7722 0.0236 1.1782 H 0 0 0 0 0 0 -2.7521 2.2019 0.3302 H 0 0 0 0 0 0 -3.1168 0.7606 1.2246 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00674351 > 4.88545 > 0.00012804 > 1 $$$$ ZINC00674360 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.0535 5.8172 4.6536 C 0 0 0 0 0 0 2.3840 5.0177 3.5259 C 0 0 0 0 0 0 3.2269 5.0263 2.2428 C 0 0 0 0 0 0 2.5628 4.2108 1.1208 C 0 0 0 0 0 0 1.1754 4.6507 0.8772 N 0 0 0 0 0 0 0.3149 4.7515 2.0724 C 0 0 0 0 0 0 0.9898 5.5650 3.1891 C 0 0 0 0 0 0 0.4353 4.2160 -0.6271 S 0 0 0 0 0 0 1.4486 4.3787 -1.6801 O 0 0 0 0 0 0 -0.8534 4.9191 -0.7047 O 0 0 0 0 0 0 0.1157 2.4655 -0.4123 C 0 0 0 0 0 0 -1.0766 2.0444 0.2049 C 0 0 0 0 0 0 -1.3227 0.6691 0.3870 C 0 0 0 0 0 0 -0.3735 -0.2900 -0.0469 C 0 0 0 0 0 0 0.8099 0.1465 -0.6830 C 0 0 0 0 0 0 1.0582 1.5220 -0.8623 C 0 0 0 0 0 0 -0.5628 -1.6907 0.0877 N 0 0 0 0 0 0 -1.3574 -2.3718 0.9308 C 0 0 0 0 0 0 -2.0821 -1.8553 1.7785 O 0 0 0 0 0 0 -1.3133 -3.8969 0.8081 C 0 0 0 0 0 0 -0.3347 -4.2756 -0.1613 O 0 0 0 0 0 0 -0.1546 -5.6175 -0.4121 C 0 0 0 0 0 0 -0.8727 -6.6545 0.2358 C 0 0 0 0 0 0 -0.6201 -8.0028 -0.0859 C 0 0 0 0 0 0 0.3472 -8.3302 -1.0531 C 0 0 0 0 0 0 1.0638 -7.3082 -1.7006 C 0 0 0 0 0 0 0.8120 -5.9602 -1.3796 C 0 0 0 0 0 0 0.7061 -10.2631 -1.5105 Br 0 0 0 0 0 0 3.1874 6.8632 4.3751 H 0 0 0 0 0 0 2.4543 5.7907 5.5644 H 0 0 0 0 0 0 4.0356 5.4100 4.8958 H 0 0 0 0 0 0 2.2778 3.9854 3.8630 H 0 0 0 0 0 0 4.2215 4.6260 2.4427 H 0 0 0 0 0 0 3.3732 6.0526 1.9019 H 0 0 0 0 0 0 2.5609 3.1494 1.3709 H 0 0 0 0 0 0 3.1459 4.3174 0.2048 H 0 0 0 0 0 0 -0.6307 5.2246 1.8032 H 0 0 0 0 0 0 0.0752 3.7478 2.4252 H 0 0 0 0 0 0 0.3569 5.5563 4.0773 H 0 0 0 0 0 0 1.0654 6.6082 2.8777 H 0 0 0 0 0 0 -1.7968 2.7804 0.5318 H 0 0 0 0 0 0 -2.2510 0.3729 0.8532 H 0 0 0 0 0 0 1.5410 -0.5677 -1.0335 H 0 0 0 0 0 0 1.9638 1.8616 -1.3438 H 0 0 0 0 0 0 0.0099 -2.2919 -0.4878 H 0 0 0 0 0 0 -1.0702 -4.3161 1.7856 H 0 0 0 0 0 0 -2.3038 -4.2484 0.5153 H 0 0 0 0 0 0 -1.6229 -6.4469 0.9836 H 0 0 0 0 0 0 -1.1682 -8.7911 0.4088 H 0 0 0 0 0 0 1.8059 -7.5616 -2.4432 H 0 0 0 0 0 0 1.3670 -5.1818 -1.8823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00674360 > 3.21614 > 9.3126e-05 > 1 $$$$ ZINC00675052 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.4218 6.8440 0.7108 C 0 0 0 0 0 0 3.5515 5.7576 0.4269 O 0 0 0 0 0 0 2.1954 5.9649 0.5351 C 0 0 0 0 0 0 1.6007 7.1903 0.9179 C 0 0 0 0 0 0 0.1996 7.3052 1.0006 C 0 0 0 0 0 0 -0.6623 6.2225 0.7100 C 0 0 0 0 0 0 -0.0374 4.9947 0.3259 C 0 0 0 0 0 0 1.3619 4.8716 0.2405 C 0 0 0 0 0 0 -1.2405 3.7558 -0.0009 S 0 0 0 0 0 0 -2.5440 4.8567 0.3803 C 0 0 0 0 0 0 -2.1046 6.1133 0.7305 C 0 0 0 0 0 0 -3.0491 7.4611 1.1725 Cl 0 0 0 0 0 0 -3.9168 4.3250 0.2346 C 0 0 0 0 0 0 -4.8267 5.0522 -0.1562 O 0 0 0 0 0 0 -4.0822 3.0356 0.5805 N 0 0 0 0 0 0 -5.2661 2.2528 0.5508 C 0 0 0 0 0 0 -5.1217 0.8556 0.4013 C 0 0 0 0 0 0 -6.2567 0.0210 0.3763 C 0 0 0 0 0 0 -7.5402 0.5833 0.5095 C 0 0 0 0 0 0 -7.6960 1.9697 0.6919 C 0 0 0 0 0 0 -6.5615 2.8047 0.7117 C 0 0 0 0 0 0 -8.9846 -0.4766 0.4651 S 0 0 0 0 0 0 -8.5636 -1.8458 0.7971 O 0 0 0 0 0 0 -10.0647 0.1789 1.2168 O 0 0 0 0 0 0 -9.4380 -0.4667 -1.2101 N 0 0 0 0 0 0 -10.1444 0.7018 -1.7731 C 0 0 0 0 0 0 -9.2017 1.5846 -2.6119 C 0 0 0 0 0 0 -8.4698 0.7622 -3.6790 C 0 0 0 0 0 0 -7.7190 -0.3974 -3.0137 C 0 0 0 0 0 0 -8.6729 -1.2732 -2.1814 C 0 0 0 0 0 0 4.2486 7.6815 0.0337 H 0 0 0 0 0 0 4.3134 7.1831 1.7419 H 0 0 0 0 0 0 5.4545 6.5217 0.5776 H 0 0 0 0 0 0 2.1983 8.0583 1.1535 H 0 0 0 0 0 0 -0.2421 8.2460 1.2931 H 0 0 0 0 0 0 1.8044 3.9321 -0.0545 H 0 0 0 0 0 0 -3.2300 2.5533 0.8173 H 0 0 0 0 0 0 -4.1428 0.4108 0.2945 H 0 0 0 0 0 0 -6.1546 -1.0476 0.2536 H 0 0 0 0 0 0 -8.6866 2.3839 0.8120 H 0 0 0 0 0 0 -6.7066 3.8653 0.8598 H 0 0 0 0 0 0 -10.9637 0.3406 -2.3957 H 0 0 0 0 0 0 -10.6063 1.2851 -0.9755 H 0 0 0 0 0 0 -8.4741 2.0763 -1.9669 H 0 0 0 0 0 0 -9.7723 2.3839 -3.0862 H 0 0 0 0 0 0 -7.7751 1.3950 -4.2322 H 0 0 0 0 0 0 -9.1867 0.3731 -4.4031 H 0 0 0 0 0 0 -6.9237 -0.0040 -2.3810 H 0 0 0 0 0 0 -7.2291 -1.0069 -3.7739 H 0 0 0 0 0 0 -8.1203 -2.0605 -1.6672 H 0 0 0 0 0 0 -9.3793 -1.7804 -2.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 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 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00675052 > 6.29186 > 0.000120934 > 1 $$$$ ZINC00676453 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.1156 -10.7678 -0.8099 C 0 0 0 0 0 0 0.1769 -9.2661 -1.0137 C 0 0 0 0 0 0 -0.6929 -8.4235 -0.2908 C 0 0 0 0 0 0 -0.6455 -7.0277 -0.4738 C 0 0 0 0 0 0 0.2816 -6.4577 -1.3773 C 0 0 0 0 0 0 1.1367 -7.3072 -2.1111 C 0 0 0 0 0 0 1.0924 -8.7023 -1.9301 C 0 0 0 0 0 0 2.4291 -9.9341 -3.0649 I 0 0 0 0 0 0 0.3409 -4.9748 -1.5988 C 0 0 0 0 0 0 0.6348 -4.5180 -2.7016 O 0 0 0 0 0 0 0.1472 -4.2365 -0.4932 N 0 0 0 0 0 0 0.1221 -2.8229 -0.3629 C 0 0 0 0 0 0 0.4011 -2.2787 0.9106 C 0 0 0 0 0 0 0.3818 -0.8837 1.1094 C 0 0 0 0 0 0 0.0698 -0.0304 0.0346 C 0 0 0 0 0 0 -0.2341 -0.5598 -1.2332 C 0 0 0 0 0 0 -0.2089 -1.9542 -1.4328 C 0 0 0 0 0 0 0.0731 1.7438 0.2793 S 0 0 0 0 0 0 -0.7447 2.3764 -0.7654 O 0 0 0 0 0 0 -0.1675 2.0112 1.7039 O 0 0 0 0 0 0 1.7117 2.1592 -0.0230 N 0 0 2 0 0 0 2.2734 2.0484 -1.3701 C 0 0 0 0 0 0 3.2191 0.8346 -1.4612 C 0 0 0 0 0 0 3.8640 0.7405 -2.8529 C 0 0 0 0 0 0 4.5965 2.0420 -3.2186 C 0 0 0 0 0 0 3.6566 3.2551 -3.1221 C 0 0 0 0 0 0 3.0069 3.3517 -1.7322 C 0 0 0 0 0 0 1.0791 -11.1437 -0.4647 H 0 0 0 0 0 0 -0.6377 -11.0422 -0.0714 H 0 0 0 0 0 0 -0.1333 -11.2672 -1.7468 H 0 0 0 0 0 0 -1.4073 -8.8450 0.4019 H 0 0 0 0 0 0 -1.3386 -6.4051 0.0738 H 0 0 0 0 0 0 1.8353 -6.8857 -2.8205 H 0 0 0 0 0 0 0.0652 -4.7711 0.3561 H 0 0 0 0 0 0 0.6423 -2.9227 1.7441 H 0 0 0 0 0 0 0.6013 -0.4612 2.0794 H 0 0 0 0 0 0 -0.4817 0.1076 -2.0462 H 0 0 0 0 0 0 -0.4526 -2.3371 -2.4136 H 0 0 0 0 0 0 2.3238 1.8603 0.7323 H 0 0 0 0 0 0 1.4555 1.9147 -2.0811 H 0 0 0 0 0 0 4.0045 0.9144 -0.7083 H 0 0 0 0 0 0 2.6812 -0.0902 -1.2508 H 0 0 0 0 0 0 3.0949 0.5312 -3.5980 H 0 0 0 0 0 0 4.5587 -0.0996 -2.8852 H 0 0 0 0 0 0 5.0058 1.9681 -4.2270 H 0 0 0 0 0 0 5.4480 2.1843 -2.5514 H 0 0 0 0 0 0 2.8782 3.1770 -3.8825 H 0 0 0 0 0 0 4.2063 4.1717 -3.3390 H 0 0 0 0 0 0 2.3083 4.1898 -1.7105 H 0 0 0 0 0 0 3.7736 3.5704 -0.9876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00676453 > -4.17971 > 9.16252e-05 > 1 > 21_S_18_22_39 $$$$ ZINC00676689 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.0598 -1.0478 -0.9624 C 0 0 0 0 0 0 0.5464 -2.4621 -1.2042 C 0 0 0 0 0 0 1.9164 -2.7111 -1.4165 C 0 0 0 0 0 0 2.3645 -4.0262 -1.6380 C 0 0 0 0 0 0 1.4487 -5.0960 -1.6470 C 0 0 0 0 0 0 0.0681 -4.8578 -1.4322 C 0 0 0 0 0 0 -0.3680 -3.5353 -1.2115 C 0 0 0 0 0 0 -0.8961 -5.8415 -1.4230 O 0 0 0 0 0 0 -0.4802 -7.1924 -1.6391 C 0 0 0 0 0 0 -1.6954 -8.1209 -1.5882 C 0 0 0 0 0 0 -1.5198 -9.3260 -1.7516 O 0 0 0 0 0 0 -2.8692 -7.4926 -1.3608 N 0 0 0 0 0 0 -4.1487 -7.9435 -1.2391 C 0 0 0 0 0 0 -4.7052 -9.5210 -1.3592 S 0 0 0 0 0 0 -4.9425 -6.8560 -1.0259 N 0 0 0 0 0 0 -6.3365 -6.8050 -0.7515 C 0 0 0 0 0 0 -7.1286 -5.9018 -1.4937 C 0 0 0 0 0 0 -8.5055 -5.7756 -1.2208 C 0 0 0 0 0 0 -9.0867 -6.5435 -0.1936 C 0 0 0 0 0 0 -8.3036 -7.4320 0.5666 C 0 0 0 0 0 0 -6.9261 -7.5538 0.2956 C 0 0 0 0 0 0 -10.8275 -6.3569 0.1833 S 0 0 0 0 0 0 -11.4652 -5.5415 -0.8605 O 0 0 0 0 0 0 -11.3604 -7.6729 0.5590 O 0 0 0 0 0 0 -10.7970 -5.4201 1.6222 N 0 0 2 0 0 0 -10.3506 -4.0267 1.5978 C 0 0 0 0 0 0 -8.9334 -3.9041 2.1915 C 0 0 0 0 0 0 -8.4769 -2.4372 2.2361 C 0 0 0 0 0 0 -9.4790 -1.5629 3.0077 C 0 0 0 0 0 0 -10.8933 -1.6865 2.4174 C 0 0 0 0 0 0 -11.3541 -3.1521 2.3698 C 0 0 0 0 0 0 0.7061 -0.3228 -1.4582 H 0 0 0 0 0 0 -0.9517 -0.9119 -1.3464 H 0 0 0 0 0 0 0.0551 -0.8287 0.1056 H 0 0 0 0 0 0 2.6281 -1.8975 -1.4102 H 0 0 0 0 0 0 3.4157 -4.2155 -1.8014 H 0 0 0 0 0 0 1.8367 -6.0880 -1.8208 H 0 0 0 0 0 0 -1.4177 -3.3439 -1.0451 H 0 0 0 0 0 0 -0.0043 -7.2988 -2.6152 H 0 0 0 0 0 0 0.2279 -7.5065 -0.8707 H 0 0 0 0 0 0 -2.7118 -6.5034 -1.2548 H 0 0 0 0 0 0 -4.5219 -5.9536 -1.1727 H 0 0 0 0 0 0 -6.6924 -5.3108 -2.2860 H 0 0 0 0 0 0 -9.1202 -5.0943 -1.7912 H 0 0 0 0 0 0 -8.7648 -8.0153 1.3502 H 0 0 0 0 0 0 -6.3298 -8.2337 0.8879 H 0 0 0 0 0 0 -10.4956 -5.9674 2.4250 H 0 0 0 0 0 0 -10.3322 -3.6838 0.5611 H 0 0 0 0 0 0 -8.9146 -4.3153 3.2019 H 0 0 0 0 0 0 -8.2202 -4.4855 1.6070 H 0 0 0 0 0 0 -8.3684 -2.0576 1.2191 H 0 0 0 0 0 0 -7.4912 -2.3681 2.6976 H 0 0 0 0 0 0 -9.1577 -0.5207 2.9876 H 0 0 0 0 0 0 -9.4935 -1.8595 4.0576 H 0 0 0 0 0 0 -10.9089 -1.2676 1.4101 H 0 0 0 0 0 0 -11.5965 -1.0960 3.0059 H 0 0 0 0 0 0 -12.3378 -3.2133 1.9013 H 0 0 0 0 0 0 -11.4742 -3.5275 3.3871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC00676689 > 3.46047 > 7.00135e-05 > 1 > 25_S_22_26_47 $$$$ ZINC00676692 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.9630 2.5165 -1.1295 C 0 0 0 0 0 0 2.4826 1.2473 -1.5491 O 0 0 0 0 0 0 3.1595 0.5959 -2.5557 C 0 0 0 0 0 0 2.7152 -0.6990 -2.8872 C 0 0 0 0 0 0 3.3407 -1.4390 -3.9081 C 0 0 0 0 0 0 4.4225 -0.8832 -4.6223 C 0 0 0 0 0 0 4.8813 0.4090 -4.2913 C 0 0 0 0 0 0 4.2548 1.1451 -3.2672 C 0 0 0 0 0 0 5.0722 -1.6611 -5.7642 C 0 0 0 0 0 0 4.4291 -1.3777 -7.1321 C 0 0 0 0 0 0 4.9569 -1.8714 -8.1249 O 0 0 0 0 0 0 3.3206 -0.6018 -7.1107 N 0 0 0 0 0 0 2.4928 -0.1433 -8.0904 C 0 0 0 0 0 0 2.6078 -0.3923 -9.7446 S 0 0 0 0 0 0 1.5333 0.6111 -7.4829 N 0 0 0 0 0 0 0.3942 1.2424 -8.0523 C 0 0 0 0 0 0 0.1438 2.5902 -7.7143 C 0 0 0 0 0 0 -1.0037 3.2439 -8.2061 C 0 0 0 0 0 0 -1.9097 2.5423 -9.0242 C 0 0 0 0 0 0 -1.6814 1.1929 -9.3520 C 0 0 0 0 0 0 -0.5355 0.5395 -8.8563 C 0 0 0 0 0 0 -3.3912 3.3568 -9.6149 S 0 0 0 0 0 0 -3.2928 4.7983 -9.3438 O 0 0 0 0 0 0 -3.6902 2.8496 -10.9604 O 0 0 0 0 0 0 -4.6025 2.7189 -8.5782 N 0 0 2 0 0 0 -4.6228 3.0593 -7.1551 C 0 0 0 0 0 0 -4.1125 1.8754 -6.3100 C 0 0 0 0 0 0 -4.1907 2.1930 -4.8083 C 0 0 0 0 0 0 -5.6162 2.5950 -4.3955 C 0 0 0 0 0 0 -6.1273 3.7740 -5.2398 C 0 0 0 0 0 0 -6.0497 3.4615 -6.7429 C 0 0 0 0 0 0 3.9921 2.4560 -0.7727 H 0 0 0 0 0 0 2.9008 3.2518 -1.9326 H 0 0 0 0 0 0 2.3496 2.8782 -0.3042 H 0 0 0 0 0 0 1.8859 -1.1294 -2.3439 H 0 0 0 0 0 0 2.9802 -2.4322 -4.1388 H 0 0 0 0 0 0 5.7145 0.8471 -4.8238 H 0 0 0 0 0 0 4.6344 2.1311 -3.0454 H 0 0 0 0 0 0 5.0121 -2.7318 -5.5660 H 0 0 0 0 0 0 6.1336 -1.4163 -5.8199 H 0 0 0 0 0 0 3.0918 -0.3366 -6.1668 H 0 0 0 0 0 0 1.6834 0.8410 -6.5142 H 0 0 0 0 0 0 0.8335 3.1370 -7.0877 H 0 0 0 0 0 0 -1.1975 4.2779 -7.9593 H 0 0 0 0 0 0 -2.3856 0.6689 -9.9819 H 0 0 0 0 0 0 -0.3713 -0.4994 -9.1060 H 0 0 0 0 0 0 -4.8241 1.7522 -8.8044 H 0 0 0 0 0 0 -3.9698 3.9193 -6.9921 H 0 0 0 0 0 0 -4.7061 0.9841 -6.5184 H 0 0 0 0 0 0 -3.0832 1.6306 -6.5729 H 0 0 0 0 0 0 -3.4993 3.0024 -4.5697 H 0 0 0 0 0 0 -3.8654 1.3290 -4.2276 H 0 0 0 0 0 0 -5.6376 2.8589 -3.3373 H 0 0 0 0 0 0 -6.2871 1.7427 -4.5129 H 0 0 0 0 0 0 -5.5362 4.6648 -5.0227 H 0 0 0 0 0 0 -7.1550 4.0131 -4.9637 H 0 0 0 0 0 0 -6.3708 4.3326 -7.3166 H 0 0 0 0 0 0 -6.7498 2.6600 -6.9832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC00676692 > 7.73812 > 8.82339e-05 > 1 > 25_S_22_26_47 $$$$ ZINC00677697 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.3389 -3.4074 -0.0446 C 0 0 0 0 0 0 -6.1615 -2.4648 -0.2981 C 0 0 0 0 0 0 -4.9728 -3.1198 0.1166 O 0 0 0 0 0 0 -3.7686 -2.4653 -0.0349 C 0 0 0 0 0 0 -3.6403 -1.1508 -0.5499 C 0 0 0 0 0 0 -2.3716 -0.5493 -0.6697 C 0 0 0 0 0 0 -1.2087 -1.2466 -0.2699 C 0 0 0 0 0 0 -1.3353 -2.5609 0.2249 C 0 0 0 0 0 0 -2.6015 -3.1614 0.3473 C 0 0 0 0 0 0 -2.7354 -5.0396 1.0807 Br 0 0 0 0 0 0 0.1539 -0.6332 -0.4060 C 0 0 0 0 0 0 1.1262 -1.3342 -0.6742 O 0 0 0 0 0 0 0.2057 0.6791 -0.1219 N 0 0 0 0 0 0 1.3178 1.5637 -0.1762 C 0 0 0 0 0 0 2.4616 1.3217 -0.9702 C 0 0 0 0 0 0 3.5154 2.2521 -0.9998 C 0 0 0 0 0 0 3.4387 3.4437 -0.2419 C 0 0 0 0 0 0 2.3012 3.6987 0.5553 C 0 0 0 0 0 0 1.2425 2.7562 0.5744 C 0 0 0 0 0 0 2.2961 4.8778 1.2760 O 0 0 0 0 0 0 1.1873 5.1501 2.1204 C 0 0 0 0 0 0 4.4557 4.4333 -0.2070 N 0 0 0 0 0 0 5.5779 4.5652 -0.9286 C 0 0 0 0 0 0 5.9502 3.7937 -1.8111 O 0 0 0 0 0 0 6.3804 5.7578 -0.5914 C 0 0 0 0 0 0 7.5640 6.2080 -1.1096 C 0 0 0 0 0 0 7.8856 7.4077 -0.4147 C 0 0 0 0 0 0 6.8732 7.6057 0.4805 C 0 0 0 0 0 0 5.9475 6.6110 0.3867 O 0 0 0 0 0 0 -8.2804 -2.9497 -0.3479 H 0 0 0 0 0 0 -7.2211 -4.3361 -0.6035 H 0 0 0 0 0 0 -7.4135 -3.6621 1.0128 H 0 0 0 0 0 0 -6.3041 -1.5407 0.2641 H 0 0 0 0 0 0 -6.1113 -2.2181 -1.3598 H 0 0 0 0 0 0 -4.5025 -0.5848 -0.8672 H 0 0 0 0 0 0 -2.3016 0.4447 -1.0882 H 0 0 0 0 0 0 -0.4553 -3.1175 0.5158 H 0 0 0 0 0 0 -0.6583 1.0656 0.2195 H 0 0 0 0 0 0 2.5535 0.4297 -1.5728 H 0 0 0 0 0 0 4.3730 2.0222 -1.6131 H 0 0 0 0 0 0 0.3624 2.9319 1.1722 H 0 0 0 0 0 0 0.2623 5.2360 1.5487 H 0 0 0 0 0 0 1.0709 4.3825 2.8868 H 0 0 0 0 0 0 1.3482 6.1005 2.6292 H 0 0 0 0 0 0 4.2925 5.1825 0.4505 H 0 0 0 0 0 0 8.1221 5.7203 -1.8963 H 0 0 0 0 0 0 8.7482 8.0438 -0.5527 H 0 0 0 0 0 0 6.6651 8.3644 1.2218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC00677697 > 11.8609 > 7.68015e-05 > 1 $$$$ ZINC00687634 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.8712 2.7782 -5.9158 C 0 0 0 0 0 0 -6.5327 3.1099 -7.3600 C 0 0 0 0 0 0 -7.4969 2.8814 -8.3632 C 0 0 0 0 0 0 -7.2113 3.1867 -9.7050 C 0 0 0 0 0 0 -5.9555 3.7124 -10.0544 C 0 0 0 0 0 0 -4.9752 3.9429 -9.0665 C 0 0 0 0 0 0 -5.2738 3.6609 -7.7063 C 0 0 0 0 0 0 -4.3188 3.8506 -6.6774 N 0 0 0 0 0 0 -3.8370 5.0260 -6.2439 C 0 0 0 0 0 0 -4.0646 6.1019 -6.7913 O 0 0 0 0 0 0 -2.9362 4.9804 -5.0123 C 0 0 0 0 0 0 -3.2940 3.5911 -3.8832 S 0 0 0 0 0 0 -2.0817 3.9328 -2.6500 C 0 0 0 0 0 0 -1.1118 4.8497 -2.7287 N 0 0 0 0 0 0 -0.4035 4.7677 -1.5321 N 0 0 0 0 0 0 -0.9969 3.8055 -0.8164 C 0 0 0 0 0 0 -2.0281 3.2705 -1.4875 N 0 0 0 0 0 0 -2.8949 2.2382 -1.0607 N 0 0 0 0 0 0 -0.5775 3.3698 0.5525 C 0 0 0 0 0 0 -1.6775 3.6080 1.4242 O 0 0 0 0 0 0 -1.5391 3.2691 2.7516 C 0 0 0 0 0 0 -0.3713 2.6930 3.3131 C 0 0 0 0 0 0 -0.3225 2.3767 4.6852 C 0 0 0 0 0 0 -1.4338 2.6308 5.5104 C 0 0 0 0 0 0 -2.5959 3.2033 4.9614 C 0 0 0 0 0 0 -2.6443 3.5192 3.5900 C 0 0 0 0 0 0 -3.6195 4.4764 -9.5009 C 0 0 0 0 0 0 -8.6002 2.8551 -11.1322 Br 0 0 0 0 0 0 -6.7655 3.6641 -5.2883 H 0 0 0 0 0 0 -7.8967 2.4212 -5.8176 H 0 0 0 0 0 0 -6.2070 2.0022 -5.5353 H 0 0 0 0 0 0 -8.4650 2.4730 -8.1140 H 0 0 0 0 0 0 -5.7493 3.9321 -11.0914 H 0 0 0 0 0 0 -4.1460 3.0698 -6.0625 H 0 0 0 0 0 0 -3.0417 5.9199 -4.4679 H 0 0 0 0 0 0 -1.9010 4.9211 -5.3497 H 0 0 0 0 0 0 -3.2936 2.5357 -0.1803 H 0 0 0 0 0 0 -3.6477 2.1944 -1.7343 H 0 0 0 0 0 0 -0.3167 2.3110 0.5221 H 0 0 0 0 0 0 0.2986 3.9421 0.8616 H 0 0 0 0 0 0 0.5038 2.4833 2.7176 H 0 0 0 0 0 0 0.5710 1.9389 5.1063 H 0 0 0 0 0 0 -1.3945 2.3887 6.5630 H 0 0 0 0 0 0 -3.4507 3.4023 5.5915 H 0 0 0 0 0 0 -3.5390 3.9610 3.1760 H 0 0 0 0 0 0 -2.8114 4.0039 -8.9429 H 0 0 0 0 0 0 -3.4418 4.2875 -10.5597 H 0 0 0 0 0 0 -3.5690 5.5534 -9.3390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00687634 > 13.5042 > 8.35714e-05 > 1 $$$$ ZINC00687813 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.4207 2.0155 -5.0331 C 0 0 0 0 0 0 -2.7525 2.0404 -3.6702 C 0 0 0 0 0 0 -3.0987 3.0503 -2.7490 C 0 0 0 0 0 0 -2.4951 3.0950 -1.4794 C 0 0 0 0 0 0 -1.5308 2.1316 -1.1170 C 0 0 0 0 0 0 -1.1925 1.1148 -2.0329 C 0 0 0 0 0 0 -1.7942 1.0640 -3.3084 C 0 0 0 0 0 0 -1.4023 -0.0406 -4.2738 C 0 0 0 0 0 0 -0.9221 2.1619 0.0811 N 0 0 0 0 0 0 -0.4977 3.5347 1.0326 S 0 0 0 0 0 0 -1.7665 4.0549 1.5639 O 0 0 0 0 0 0 0.5591 3.0629 1.9381 O 0 0 0 0 0 0 0.1877 4.6981 -0.1591 C 0 0 0 0 0 0 -0.5033 5.9087 -0.3727 C 0 0 0 0 0 0 -0.0226 6.8593 -1.2994 C 0 0 0 0 0 0 1.1552 6.5739 -2.0285 C 0 0 0 0 0 0 1.8441 5.3627 -1.8194 C 0 0 0 0 0 0 1.3682 4.4170 -0.8889 C 0 0 0 0 0 0 2.2446 2.9366 -0.7116 Cl 0 0 0 0 0 0 -0.7959 8.1252 -1.5314 C 0 0 0 0 0 0 -2.0206 8.1227 -1.4363 O 0 0 0 0 0 0 -0.0372 9.2055 -1.7694 N 0 0 0 0 0 0 -0.3997 10.5466 -2.0594 C 0 0 0 0 0 0 -1.7302 11.0244 -2.1065 C 0 0 0 0 0 0 -1.9895 12.3751 -2.4015 C 0 0 0 0 0 0 -0.9236 13.2701 -2.6546 C 0 0 0 0 0 0 0.3980 12.7859 -2.6059 C 0 0 0 0 0 0 0.6740 11.4282 -2.3095 C 0 0 0 0 0 0 1.9476 10.8946 -2.2493 O 0 0 0 0 0 0 3.0491 11.7653 -2.4666 C 0 0 0 0 0 0 -1.0862 14.6057 -2.9511 O 0 0 0 0 0 0 -2.4069 15.1265 -2.9963 C 0 0 0 0 0 0 -3.9699 1.0841 -5.1719 H 0 0 0 0 0 0 -4.1266 2.8388 -5.1457 H 0 0 0 0 0 0 -2.6771 2.1027 -5.8254 H 0 0 0 0 0 0 -3.8349 3.7981 -3.0064 H 0 0 0 0 0 0 -2.7906 3.8716 -0.7887 H 0 0 0 0 0 0 -0.4575 0.3705 -1.7626 H 0 0 0 0 0 0 -2.2719 -0.6428 -4.5376 H 0 0 0 0 0 0 -0.9820 0.3814 -5.1869 H 0 0 0 0 0 0 -0.6557 -0.7057 -3.8391 H 0 0 0 0 0 0 -0.3548 1.3623 0.3093 H 0 0 0 0 0 0 -1.4131 6.1056 0.1780 H 0 0 0 0 0 0 1.5296 7.2685 -2.7676 H 0 0 0 0 0 0 2.7382 5.1471 -2.3865 H 0 0 0 0 0 0 0.9595 9.0540 -1.7561 H 0 0 0 0 0 0 -2.5744 10.3792 -1.9188 H 0 0 0 0 0 0 -3.0192 12.6972 -2.4263 H 0 0 0 0 0 0 1.1900 13.4908 -2.8038 H 0 0 0 0 0 0 3.0747 12.5686 -1.7288 H 0 0 0 0 0 0 3.9777 11.2026 -2.3716 H 0 0 0 0 0 0 3.0263 12.1952 -3.4689 H 0 0 0 0 0 0 -2.9088 15.0252 -2.0331 H 0 0 0 0 0 0 -2.3666 16.1889 -3.2362 H 0 0 0 0 0 0 -3.0024 14.6370 -3.7682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00687813 > -6.62623 > 9.44813e-05 > 1 $$$$ ZINC00692110 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.2868 0.5465 -14.4426 C 0 0 0 0 0 0 1.0524 -0.7873 -14.0657 C 0 0 0 0 0 0 0.6663 -1.0839 -12.7465 C 0 0 0 0 0 0 0.5156 -0.0432 -11.8104 C 0 0 0 0 0 0 0.7472 1.3259 -12.1610 C 0 0 0 0 0 0 1.1340 1.5801 -13.4986 C 0 0 0 0 0 0 0.5301 2.2155 -11.0408 C 0 0 0 0 0 0 0.1485 1.5455 -9.9006 C 0 0 0 0 0 0 0.0467 -0.1856 -10.1227 S 0 0 0 0 0 0 -0.1341 2.0504 -8.5391 C 0 0 0 0 0 0 0.4833 3.0143 -8.0930 O 0 0 0 0 0 0 -1.1075 1.4062 -7.8705 N 0 0 0 0 0 0 -1.6039 1.6506 -6.5628 C 0 0 0 0 0 0 -2.2035 0.5683 -5.8809 C 0 0 0 0 0 0 -2.7303 0.7461 -4.5861 C 0 0 0 0 0 0 -2.6709 2.0124 -3.9763 C 0 0 0 0 0 0 -2.0936 3.1044 -4.6506 C 0 0 0 0 0 0 -1.5634 2.9253 -5.9439 C 0 0 0 0 0 0 -3.3276 2.2197 -2.3232 S 0 0 0 0 0 0 -4.5073 1.3580 -2.1698 O 0 0 0 0 0 0 -3.3878 3.6549 -2.0125 O 0 0 0 0 0 0 -2.0949 1.5419 -1.3534 N 0 0 1 0 0 0 -0.8426 2.2759 -1.2121 C 0 0 0 0 0 0 -0.0347 1.6349 -0.0814 C 0 0 1 0 0 0 0.2439 0.6115 -0.3423 H 0 0 0 0 0 0 1.2019 2.4214 0.3479 C 0 0 0 0 0 0 1.3497 2.0851 1.8269 C 0 0 0 0 0 0 0.0633 1.3326 2.1776 C 0 0 0 0 0 0 -0.8191 1.6093 1.1004 O 0 0 0 0 0 0 0.7405 3.8951 -11.2397 Cl 0 0 0 0 0 0 1.5849 0.7785 -15.4560 H 0 0 0 0 0 0 1.1707 -1.5821 -14.7902 H 0 0 0 0 0 0 0.4865 -2.1068 -12.4492 H 0 0 0 0 0 0 1.3163 2.6033 -13.7923 H 0 0 0 0 0 0 -1.4737 0.5966 -8.3451 H 0 0 0 0 0 0 -2.2569 -0.4097 -6.3371 H 0 0 0 0 0 0 -3.1815 -0.0774 -4.0513 H 0 0 0 0 0 0 -2.0623 4.0739 -4.1748 H 0 0 0 0 0 0 -1.1375 3.7819 -6.4465 H 0 0 0 0 0 0 -2.4692 1.3466 -0.4236 H 0 0 0 0 0 0 -1.0615 3.3175 -0.9710 H 0 0 0 0 0 0 -0.2917 2.2621 -2.1529 H 0 0 0 0 0 0 2.0833 2.1595 -0.2382 H 0 0 0 0 0 0 1.0312 3.4929 0.2355 H 0 0 0 0 0 0 2.2279 1.4689 2.0226 H 0 0 0 0 0 0 1.4428 2.9973 2.4175 H 0 0 0 0 0 0 0.2465 0.2578 2.2245 H 0 0 0 0 0 0 -0.3621 1.6465 3.1313 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00692110 > 24_R_29_23_26_25 > 2.77916 > 6.48913e-05 > 1 > 22_R_19_23_40 > 24_R_29_23_26_25 $$$$ ZINC00692112 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.7193 4.7760 0.3961 C 0 0 0 0 0 0 -1.8034 3.7685 0.0467 C 0 0 0 0 0 0 -0.4377 4.0783 -0.0810 C 0 0 0 0 0 0 0.0049 5.3962 0.1408 C 0 0 0 0 0 0 -0.9013 6.4459 0.4984 C 0 0 0 0 0 0 -2.2664 6.0910 0.6164 C 0 0 0 0 0 0 -0.2217 7.7112 0.6735 C 0 0 0 0 0 0 1.1336 7.6176 0.4525 C 0 0 0 0 0 0 1.6522 6.0001 0.0385 S 0 0 0 0 0 0 2.1964 8.6408 0.5571 C 0 0 0 0 0 0 2.1212 9.5374 1.3946 O 0 0 0 0 0 0 3.2061 8.5294 -0.3236 N 0 0 0 0 0 0 4.3469 9.3621 -0.4370 C 0 0 0 0 0 0 5.5781 8.7603 -0.7770 C 0 0 0 0 0 0 6.7444 9.5440 -0.8819 C 0 0 0 0 0 0 6.6731 10.9339 -0.6669 C 0 0 0 0 0 0 5.4425 11.5507 -0.3757 C 0 0 0 0 0 0 4.2790 10.7653 -0.2584 C 0 0 0 0 0 0 8.1646 11.9257 -0.7267 S 0 0 0 0 0 0 9.2794 11.0866 -1.1907 O 0 0 0 0 0 0 7.8489 13.2019 -1.3818 O 0 0 0 0 0 0 8.4515 12.2770 0.9238 N 0 0 2 0 0 0 8.7952 11.1760 1.8193 C 0 0 0 0 0 0 7.8104 11.1795 2.9952 C 0 0 2 0 0 0 8.0163 12.0265 3.6521 H 0 0 0 0 0 0 7.7914 9.8930 3.8188 C 0 0 0 0 0 0 6.3667 9.8758 4.3301 C 0 0 0 0 0 0 5.5998 10.4090 3.1252 C 0 0 0 0 0 0 6.4807 11.3428 2.5052 O 0 0 0 0 0 0 -1.1137 9.1013 1.0935 Cl 0 0 0 0 0 0 -3.7703 4.5414 0.4961 H 0 0 0 0 0 0 -2.1507 2.7577 -0.1218 H 0 0 0 0 0 0 0.2720 3.3086 -0.3473 H 0 0 0 0 0 0 -2.9736 6.8616 0.8855 H 0 0 0 0 0 0 3.1871 7.6997 -0.8949 H 0 0 0 0 0 0 5.6459 7.6934 -0.9338 H 0 0 0 0 0 0 7.6953 9.0874 -1.1150 H 0 0 0 0 0 0 5.4039 12.6188 -0.2201 H 0 0 0 0 0 0 3.3435 11.2515 -0.0192 H 0 0 0 0 0 0 7.6504 12.7903 1.2919 H 0 0 0 0 0 0 8.7429 10.2310 1.2773 H 0 0 0 0 0 0 9.8239 11.2892 2.1625 H 0 0 0 0 0 0 7.9648 9.0226 3.1844 H 0 0 0 0 0 0 8.5349 9.8883 4.6163 H 0 0 0 0 0 0 6.0304 8.8872 4.6439 H 0 0 0 0 0 0 6.2591 10.5588 5.1739 H 0 0 0 0 0 0 5.3915 9.6032 2.4201 H 0 0 0 0 0 0 4.6501 10.8706 3.3977 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00692112 > 24_S_29_23_26_25 > -0.405053 > 9.05963e-05 > 1 > 22_S_19_23_40 > 24_S_29_23_26_25 $$$$ ZINC00702464 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.6880 -1.7164 -6.3697 C 0 0 0 0 0 0 -1.4706 -1.9957 -5.2198 O 0 0 0 0 0 0 -1.0629 -1.4828 -4.0050 C 0 0 0 0 0 0 0.0913 -0.6765 -3.8434 C 0 0 0 0 0 0 0.4493 -0.1849 -2.5757 C 0 0 0 0 0 0 -0.3370 -0.4920 -1.4479 C 0 0 0 0 0 0 -1.4859 -1.2925 -1.6033 C 0 0 0 0 0 0 -1.8582 -1.7915 -2.8769 C 0 0 0 0 0 0 -2.9725 -2.5768 -3.0920 O 0 0 0 0 0 0 -3.8031 -2.8851 -1.9831 C 0 0 0 0 0 0 0.0489 0.0411 -0.0696 C 0 0 1 0 0 0 -0.6346 -0.3663 0.6776 H 0 0 0 0 0 0 1.4571 -0.4076 0.3332 C 0 0 0 0 0 0 1.7300 -1.8200 0.6333 C 0 0 0 0 0 0 0.8942 -2.7210 0.6288 O 0 0 0 0 0 0 3.0113 -2.0927 0.9522 N 0 0 0 0 0 0 3.2278 -3.0561 1.1482 H 0 0 0 0 0 0 4.0201 -1.1334 1.0410 C 0 0 0 0 0 0 3.7683 0.1189 0.8142 N 0 0 0 0 0 0 2.4699 0.4847 0.4609 C 0 0 0 0 0 0 2.3024 1.8450 0.2749 N 0 0 0 0 0 0 1.0255 2.3748 0.1378 C 0 0 0 0 0 0 -0.0603 1.5724 -0.0061 C 0 0 0 0 0 0 -1.4217 2.1640 -0.0610 C 0 0 0 0 0 0 -2.4566 1.5056 0.0355 O 0 0 0 0 0 0 -1.5342 3.6796 -0.2281 C 0 0 0 0 0 0 -0.4416 4.4025 0.5737 C 0 0 0 0 0 0 0.9621 3.8954 0.2064 C 0 0 0 0 0 0 5.5887 -1.9135 1.5034 S 0 0 0 0 0 0 6.6877 -0.4696 1.5305 C 0 0 0 0 0 0 8.0913 -0.8982 1.9156 C 0 0 0 0 0 0 8.3983 -1.1748 3.2655 C 0 0 0 0 0 0 9.6988 -1.5765 3.6287 C 0 0 0 0 0 0 10.6973 -1.7038 2.6436 C 0 0 0 0 0 0 10.3936 -1.4298 1.2956 C 0 0 0 0 0 0 9.0944 -1.0285 0.9307 C 0 0 0 0 0 0 8.8157 -0.7683 -0.3686 F 0 0 0 0 0 0 -1.1409 -2.1974 -7.2365 H 0 0 0 0 0 0 -0.6454 -0.6455 -6.5722 H 0 0 0 0 0 0 0.3248 -2.1081 -6.2674 H 0 0 0 0 0 0 0.7213 -0.4191 -4.6798 H 0 0 0 0 0 0 1.3320 0.4294 -2.4708 H 0 0 0 0 0 0 -2.0735 -1.5099 -0.7251 H 0 0 0 0 0 0 -4.2177 -1.9824 -1.5323 H 0 0 0 0 0 0 -4.6385 -3.4984 -2.3201 H 0 0 0 0 0 0 -3.2616 -3.4535 -1.2258 H 0 0 0 0 0 0 3.0974 2.4549 0.4018 H 0 0 0 0 0 0 -2.5236 4.0032 0.0956 H 0 0 0 0 0 0 -1.4495 3.9148 -1.2889 H 0 0 0 0 0 0 -0.6176 4.2450 1.6393 H 0 0 0 0 0 0 -0.5061 5.4785 0.4098 H 0 0 0 0 0 0 1.6983 4.2810 0.9135 H 0 0 0 0 0 0 1.2361 4.2829 -0.7762 H 0 0 0 0 0 0 6.6822 0.0117 0.5517 H 0 0 0 0 0 0 6.3146 0.2609 2.2489 H 0 0 0 0 0 0 7.6353 -1.0836 4.0252 H 0 0 0 0 0 0 9.9303 -1.7892 4.6630 H 0 0 0 0 0 0 11.6950 -2.0128 2.9201 H 0 0 0 0 0 0 11.1552 -1.5274 0.5362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 M END > ZINC00702464 > 11_R_13_23_6_12 > 8.99315 > 5.90563e-05 > 1 > 11_R_13_23_6_12 $$$$ ZINC00702464 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.9900 -1.9489 -6.3589 C 0 0 0 0 0 0 -1.7878 -2.0201 -5.1878 O 0 0 0 0 0 0 -1.2659 -1.5363 -4.0053 C 0 0 0 0 0 0 0.0027 -0.9125 -3.9066 C 0 0 0 0 0 0 0.4730 -0.4376 -2.6695 C 0 0 0 0 0 0 -0.3112 -0.5842 -1.5082 C 0 0 0 0 0 0 -1.5741 -1.2024 -1.6023 C 0 0 0 0 0 0 -2.0623 -1.6775 -2.8453 C 0 0 0 0 0 0 -3.2931 -2.2825 -2.9995 O 0 0 0 0 0 0 -4.1382 -2.3888 -1.8641 C 0 0 0 0 0 0 0.1923 -0.0681 -0.1600 C 0 0 1 0 0 0 -0.4468 -0.4630 0.6320 H 0 0 0 0 0 0 1.6198 -0.5475 0.1485 C 0 0 0 0 0 0 1.8305 -1.9851 0.4211 C 0 0 0 0 0 0 0.8966 -2.7858 0.4322 O 0 0 0 0 0 0 3.1371 -2.4150 0.6790 N 0 0 0 0 0 0 4.7363 0.4050 0.3769 H 0 0 0 0 0 0 4.1103 -1.5613 0.7086 C 0 0 0 0 0 0 3.9415 -0.2028 0.4764 N 0 0 0 0 0 0 2.6796 0.3047 0.2067 C 0 0 0 0 0 0 2.4841 1.6698 0.0054 N 0 0 0 0 0 0 1.2148 2.2291 -0.0253 C 0 0 0 0 0 0 0.1070 1.4557 -0.0817 C 0 0 0 0 0 0 -1.2423 2.0748 -0.0194 C 0 0 0 0 0 0 -2.2787 1.4389 0.1689 O 0 0 0 0 0 0 -1.3361 3.5925 -0.1772 C 0 0 0 0 0 0 -0.1642 4.2898 0.5299 C 0 0 0 0 0 0 1.1924 3.7511 0.0479 C 0 0 0 0 0 0 5.8469 -2.0159 1.0361 S 0 0 0 0 0 0 6.5794 -0.5059 1.7365 C 0 0 0 0 0 0 8.0243 -0.7589 2.1263 C 0 0 0 0 0 0 8.3267 -1.6591 3.1712 C 0 0 0 0 0 0 9.6660 -1.8974 3.5370 C 0 0 0 0 0 0 10.7090 -1.2351 2.8612 C 0 0 0 0 0 0 10.4112 -0.3346 1.8197 C 0 0 0 0 0 0 9.0733 -0.0957 1.4524 C 0 0 0 0 0 0 8.8001 0.7779 0.4537 F 0 0 0 0 0 0 -1.5333 -2.3980 -7.1902 H 0 0 0 0 0 0 -0.7706 -0.9153 -6.6290 H 0 0 0 0 0 0 -0.0562 -2.5001 -6.2396 H 0 0 0 0 0 0 0.6365 -0.7844 -4.7694 H 0 0 0 0 0 0 1.4418 0.0369 -2.6150 H 0 0 0 0 0 0 -2.1609 -1.2937 -0.7015 H 0 0 0 0 0 0 -4.3784 -1.4077 -1.4518 H 0 0 0 0 0 0 -5.0756 -2.8610 -2.1575 H 0 0 0 0 0 0 -3.6863 -3.0080 -1.0881 H 0 0 0 0 0 0 3.2651 2.3078 0.0411 H 0 0 0 0 0 0 -2.2875 3.9369 0.2286 H 0 0 0 0 0 0 -1.3361 3.8274 -1.2415 H 0 0 0 0 0 0 -0.2551 4.1359 1.6066 H 0 0 0 0 0 0 -0.2181 5.3671 0.3705 H 0 0 0 0 0 0 1.9923 4.1204 0.6915 H 0 0 0 0 0 0 1.3913 4.1342 -0.9544 H 0 0 0 0 0 0 6.5221 0.3075 1.0149 H 0 0 0 0 0 0 6.0145 -0.2052 2.6196 H 0 0 0 0 0 0 7.5310 -2.1758 3.6893 H 0 0 0 0 0 0 9.8930 -2.5914 4.3342 H 0 0 0 0 0 0 11.7367 -1.4185 3.1396 H 0 0 0 0 0 0 11.2081 0.1752 1.2988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 M END > ZINC00702464 > 11_R_13_23_6_12 > 42.5546 > 9.38513e-05 > 1 > 11_R_13_23_6_12 $$$$ ZINC00711984 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.8931 -9.2108 1.5874 C 0 0 0 0 0 0 -2.7450 -8.0585 1.3738 N 0 0 0 0 0 0 -3.9733 -7.9718 2.0649 C 0 0 0 0 0 0 -4.3508 -8.8368 2.8557 O 0 0 0 0 0 0 -4.7592 -6.7867 1.7588 C 0 0 0 0 0 0 -4.3180 -5.8546 0.8860 C 0 0 0 0 0 0 -3.0779 -5.9479 0.2595 N 0 0 0 0 0 0 -2.2733 -7.0915 0.4656 C 0 0 0 0 0 0 -1.1956 -7.2371 -0.1171 O 0 0 0 0 0 0 -2.5155 -4.9127 -0.5717 C 0 0 0 0 0 0 -5.1559 -4.7972 0.6285 O 0 0 0 0 0 0 -5.6107 -4.6119 -0.6586 C 0 0 0 0 0 0 -6.1712 -5.6805 -1.3937 C 0 0 0 0 0 0 -6.6353 -5.4734 -2.7064 C 0 0 0 0 0 0 -6.5515 -4.1940 -3.2868 C 0 0 0 0 0 0 -6.0104 -3.1206 -2.5538 C 0 0 0 0 0 0 -5.5447 -3.3235 -1.2362 C 0 0 0 0 0 0 -5.0294 -2.3196 -0.5035 N 0 0 0 0 0 0 -4.8047 -0.9398 -0.8915 C 0 0 0 0 0 0 -3.9218 -0.2213 0.1056 C 0 0 0 0 0 0 -2.6426 -0.7360 0.4047 C 0 0 0 0 0 0 -1.8090 -0.0887 1.3488 C 0 0 0 0 0 0 -2.2747 1.0833 1.9778 C 0 0 0 0 0 0 -3.5511 1.6054 1.6796 C 0 0 0 0 0 0 -4.3732 0.9506 0.7443 C 0 0 0 0 0 0 -4.2187 3.2849 2.5848 Br 0 0 0 0 0 0 -1.4568 1.6927 2.8819 O 0 0 0 0 0 0 -0.5507 -0.5282 1.7078 O 0 0 0 0 0 0 -0.0725 -1.7313 1.1216 C 0 0 0 0 0 0 -2.3189 -9.8893 2.3262 H 0 0 0 0 0 0 -1.7934 -9.7187 0.6267 H 0 0 0 0 0 0 -0.9293 -8.8395 1.9403 H 0 0 0 0 0 0 -5.7231 -6.6658 2.2301 H 0 0 0 0 0 0 -1.4370 -4.8561 -0.4128 H 0 0 0 0 0 0 -2.7640 -5.1606 -1.6044 H 0 0 0 0 0 0 -2.9537 -3.9670 -0.2649 H 0 0 0 0 0 0 -6.2444 -6.6647 -0.9558 H 0 0 0 0 0 0 -7.0576 -6.2952 -3.2672 H 0 0 0 0 0 0 -6.9086 -4.0327 -4.2938 H 0 0 0 0 0 0 -5.9662 -2.1456 -3.0150 H 0 0 0 0 0 0 -4.8351 -2.5403 0.4642 H 0 0 0 0 0 0 -5.7646 -0.4289 -0.9836 H 0 0 0 0 0 0 -4.3236 -0.9021 -1.8702 H 0 0 0 0 0 0 -2.3250 -1.6324 -0.1056 H 0 0 0 0 0 0 -5.3511 1.3542 0.5273 H 0 0 0 0 0 0 -0.6507 1.1996 2.9421 H 0 0 0 0 0 0 -0.7210 -2.5766 1.3571 H 0 0 0 0 0 0 0.9177 -1.9566 1.5175 H 0 0 0 0 0 0 0.0198 -1.6381 0.0387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00711984 > -2.23131 > 8.60773e-05 > 1 $$$$ ZINC00714390 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.0391 -3.0317 0.6964 C 0 0 0 0 0 0 -5.8542 -3.0483 2.2046 C 0 0 0 0 0 0 -6.9630 -3.3382 3.0282 C 0 0 0 0 0 0 -6.8255 -3.3611 4.4279 C 0 0 0 0 0 0 -5.5750 -3.0988 5.0133 C 0 0 0 0 0 0 -4.4633 -2.8096 4.2004 C 0 0 0 0 0 0 -4.5938 -2.7694 2.7907 C 0 0 0 0 0 0 -3.4933 -2.5080 1.9293 N 0 0 0 0 0 0 -2.3594 -1.8348 2.1857 C 0 0 0 0 0 0 -2.1096 -1.2673 3.2485 O 0 0 0 0 0 0 -1.3500 -1.7436 1.0239 C 0 0 1 0 0 0 -1.5947 -2.4731 0.2507 H 0 0 0 0 0 0 -1.3383 -0.3259 0.4309 C 0 0 0 0 0 0 0.0899 -0.1195 -0.0435 C 0 0 2 0 0 0 0.1860 -0.4994 -1.0623 H 0 0 0 0 0 0 0.9439 -0.9713 0.8969 C 0 0 0 0 0 0 0.0407 -1.9890 1.4342 N 0 0 0 0 0 0 0.4426 -3.0760 2.2129 C 0 0 0 0 0 0 -0.2784 -4.0165 2.5474 O 0 0 0 0 0 0 1.7576 -2.9640 2.5214 O 0 0 0 0 0 0 2.3707 -3.8829 3.3389 C 0 0 0 0 0 0 1.9539 -4.0814 4.6756 C 0 0 0 0 0 0 2.6225 -5.0090 5.4981 C 0 0 0 0 0 0 3.7186 -5.7356 4.9945 C 0 0 0 0 0 0 4.1476 -5.5314 3.6688 C 0 0 0 0 0 0 3.4781 -4.6043 2.8460 C 0 0 0 0 0 0 0.4411 1.2459 -0.0107 O 0 0 0 0 0 0 -8.5162 -3.8027 5.6621 I 0 0 0 0 0 0 -5.4422 -3.8157 0.2299 H 0 0 0 0 0 0 -7.0813 -3.1977 0.4220 H 0 0 0 0 0 0 -5.7382 -2.0675 0.2852 H 0 0 0 0 0 0 -7.9297 -3.5461 2.5939 H 0 0 0 0 0 0 -5.4657 -3.1233 6.0873 H 0 0 0 0 0 0 -3.5125 -2.6303 4.6802 H 0 0 0 0 0 0 -3.5903 -2.8500 0.9889 H 0 0 0 0 0 0 -1.5715 0.4122 1.2024 H 0 0 0 0 0 0 -2.0674 -0.1969 -0.3691 H 0 0 0 0 0 0 1.7986 -1.4100 0.3793 H 0 0 0 0 0 0 1.3186 -0.3768 1.7327 H 0 0 0 0 0 0 1.1139 -3.5266 5.0693 H 0 0 0 0 0 0 2.2924 -5.1617 6.5154 H 0 0 0 0 0 0 4.2309 -6.4475 5.6260 H 0 0 0 0 0 0 4.9911 -6.0852 3.2830 H 0 0 0 0 0 0 3.8137 -4.4480 1.8315 H 0 0 0 0 0 0 1.3435 1.3427 -0.2761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00714390 > 11_R_17_9_13_12 > 14_R_27_16_13_15 > -10.4746 > 7.77101e-05 > 1 > 11_R_17_9_13_12 > 14_R_27_16_13_15 $$$$ ZINC00717062 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.9182 1.0257 0.0284 C 0 0 0 0 0 0 -1.2550 1.6087 1.3836 C 0 0 0 0 0 0 -0.2587 1.7457 2.3663 C 0 0 0 0 0 0 -0.5953 2.2881 3.6273 C 0 0 0 0 0 0 -1.9340 2.6939 3.8870 C 0 0 0 0 0 0 -2.6133 3.2859 5.0370 C 0 0 0 0 0 0 -3.9661 3.4601 4.8063 C 0 0 0 0 0 0 -4.4638 2.9842 3.1999 S 0 0 0 0 0 0 -2.8366 2.4827 2.7943 C 0 0 0 0 0 0 -2.5425 1.9604 1.5664 N 0 0 0 0 0 0 -5.0392 4.0275 5.6642 C 0 0 0 0 0 0 -4.7607 4.8370 6.5482 O 0 0 0 0 0 0 -6.2779 3.5582 5.4512 N 0 0 0 0 0 0 -7.5230 3.8854 6.0628 C 0 0 0 0 0 0 -7.6687 4.7776 7.1547 C 0 0 0 0 0 0 -8.9431 5.0358 7.6914 C 0 0 0 0 0 0 -10.0779 4.4099 7.1484 C 0 0 0 0 0 0 -9.9369 3.5206 6.0645 C 0 0 0 0 0 0 -8.6582 3.2472 5.5095 C 0 0 0 0 0 0 -8.5017 2.3949 4.4685 N 0 0 0 0 0 0 -9.5883 1.7945 3.9484 C 0 0 0 0 0 0 -10.8878 2.0082 4.4355 C 0 0 0 0 0 0 -11.0686 2.8885 5.5154 C 0 0 0 0 0 0 -9.1493 6.3062 9.2452 Br 0 0 0 0 0 0 -1.9306 3.6165 6.2272 N 0 0 0 0 0 0 0.4703 2.4193 4.7015 C 0 0 0 0 0 0 1.7439 1.9497 4.2790 O 0 0 0 0 0 0 2.7281 2.0565 5.2931 C 0 0 0 0 0 0 -0.9971 -0.0609 0.0588 H 0 0 0 0 0 0 0.0975 1.2905 -0.2653 H 0 0 0 0 0 0 -1.5985 1.3979 -0.7386 H 0 0 0 0 0 0 0.7555 1.4330 2.1598 H 0 0 0 0 0 0 -6.3786 2.8829 4.7019 H 0 0 0 0 0 0 -6.8256 5.2783 7.6047 H 0 0 0 0 0 0 -11.0488 4.6193 7.5723 H 0 0 0 0 0 0 -9.4160 1.1235 3.1190 H 0 0 0 0 0 0 -11.7295 1.5017 3.9834 H 0 0 0 0 0 0 -12.0572 3.0719 5.9110 H 0 0 0 0 0 0 -0.9580 3.8799 6.1807 H 0 0 0 0 0 0 -2.4595 4.1675 6.8979 H 0 0 0 0 0 0 0.5505 3.4697 4.9847 H 0 0 0 0 0 0 0.1467 1.8583 5.5800 H 0 0 0 0 0 0 2.8692 3.0936 5.6002 H 0 0 0 0 0 0 2.4590 1.4650 6.1693 H 0 0 0 0 0 0 3.6819 1.6851 4.9181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 9 2 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 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00717062 > 7.51085 > 0.000141318 > 1 $$$$ ZINC00747821 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 7.6691 6.8803 -2.0963 C 0 0 0 0 0 0 6.9243 5.6960 -1.4631 C 0 0 0 0 0 0 6.1870 4.8545 -2.5190 C 0 0 0 0 0 0 5.4214 3.6903 -1.8706 C 0 0 0 0 0 0 4.5029 4.1690 -0.8382 N 0 0 0 0 0 0 5.1391 4.9782 0.2020 C 0 0 0 0 0 0 5.9237 6.1587 -0.3898 C 0 0 0 0 0 0 3.3789 3.4858 -0.5240 C 0 0 0 0 0 0 3.5129 2.1167 -0.2036 C 0 0 0 0 0 0 2.4007 1.3507 0.1826 C 0 0 0 0 0 0 1.1275 1.9454 0.2580 C 0 0 0 0 0 0 0.9857 3.3101 -0.0522 C 0 0 0 0 0 0 2.0873 4.0933 -0.4653 C 0 0 0 0 0 0 1.8068 5.5329 -0.8240 C 0 0 0 0 0 0 0.8898 6.1494 -0.2804 O 0 0 0 0 0 0 2.5137 6.0411 -1.8425 N 0 0 0 0 0 0 2.2838 7.3303 -2.4885 C 0 0 0 0 0 0 3.5223 7.7489 -3.2935 C 0 0 0 0 0 0 1.0410 7.2720 -3.3933 C 0 0 0 0 0 0 0.0431 1.2415 0.6228 N 0 0 0 0 0 0 -0.3457 -0.4001 0.2747 S 0 0 0 0 0 0 0.6055 -1.2184 1.0406 O 0 0 0 0 0 0 -1.7959 -0.4935 0.4912 O 0 0 0 0 0 0 -0.0008 -0.5406 -1.4783 C 0 0 0 0 0 0 -0.9082 0.0067 -2.4065 C 0 0 0 0 0 0 -0.6291 -0.0765 -3.7862 C 0 0 0 0 0 0 0.5529 -0.7044 -4.2295 C 0 0 0 0 0 0 1.4563 -1.2530 -3.2966 C 0 0 0 0 0 0 1.1804 -1.1720 -1.9162 C 0 0 0 0 0 0 0.8956 -0.7995 -5.9160 Cl 0 0 0 0 0 0 6.9820 7.5607 -2.6004 H 0 0 0 0 0 0 8.2094 7.4533 -1.3419 H 0 0 0 0 0 0 8.3979 6.5389 -2.8320 H 0 0 0 0 0 0 7.6637 5.0558 -0.9791 H 0 0 0 0 0 0 6.8968 4.4620 -3.2482 H 0 0 0 0 0 0 5.4910 5.4816 -3.0762 H 0 0 0 0 0 0 6.1265 2.9865 -1.4254 H 0 0 0 0 0 0 4.8687 3.1410 -2.6347 H 0 0 0 0 0 0 4.3896 5.3511 0.9026 H 0 0 0 0 0 0 5.8097 4.3405 0.7803 H 0 0 0 0 0 0 6.4475 6.6832 0.4103 H 0 0 0 0 0 0 5.2213 6.8762 -0.8104 H 0 0 0 0 0 0 4.4839 1.6449 -0.2266 H 0 0 0 0 0 0 2.5446 0.3126 0.4432 H 0 0 0 0 0 0 0.0103 3.7733 0.0029 H 0 0 0 0 0 0 3.3070 5.4766 -2.1228 H 0 0 0 0 0 0 2.1130 8.0779 -1.7106 H 0 0 0 0 0 0 3.7578 7.0247 -4.0739 H 0 0 0 0 0 0 3.3628 8.7129 -3.7777 H 0 0 0 0 0 0 4.3991 7.8547 -2.6568 H 0 0 0 0 0 0 1.1502 6.5217 -4.1768 H 0 0 0 0 0 0 0.1441 7.0290 -2.8220 H 0 0 0 0 0 0 0.8625 8.2333 -3.8759 H 0 0 0 0 0 0 -0.7675 1.7768 0.8888 H 0 0 0 0 0 0 -1.8094 0.4861 -2.0526 H 0 0 0 0 0 0 -1.3190 0.3409 -4.5052 H 0 0 0 0 0 0 2.3597 -1.7347 -3.6415 H 0 0 0 0 0 0 1.8664 -1.5873 -1.1923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 M END > ZINC00747821 > -5.8128 > 3.60402e-05 > 1 $$$$ ZINC00754788 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 3.9639 13.4084 8.0153 C 0 0 0 0 0 0 3.5735 12.9528 6.7286 O 0 0 0 0 0 0 3.8546 11.6489 6.3817 C 0 0 0 0 0 0 3.4682 11.2424 5.0909 C 0 0 0 0 0 0 3.7004 9.9266 4.6433 C 0 0 0 0 0 0 4.3570 9.0132 5.4966 C 0 0 0 0 0 0 4.7549 9.3921 6.7920 C 0 0 0 0 0 0 4.4964 10.7144 7.2329 C 0 0 0 0 0 0 5.3814 8.4263 7.5496 O 0 0 0 0 0 0 5.8148 8.7715 8.8571 C 0 0 0 0 0 0 3.2906 9.5291 3.2581 C 0 0 0 0 0 0 3.3071 10.3333 2.3290 O 0 0 0 0 0 0 2.8741 8.2663 3.1231 N 0 0 0 0 0 0 2.4727 7.6433 1.8681 C 0 0 0 0 0 0 3.6189 6.7838 1.2946 C 0 0 1 0 0 0 4.9707 7.4641 1.2014 C 0 0 0 0 0 0 5.8791 6.4999 1.3224 C 0 0 0 0 0 0 5.0962 5.2174 1.4645 C 0 0 1 0 0 0 5.6199 4.4043 1.9694 H 0 0 0 0 0 0 3.9335 5.6850 2.1472 O 0 0 0 0 0 0 4.4409 4.8846 0.1058 C 0 0 2 0 0 0 5.1524 4.8752 -0.7200 H 0 0 0 0 0 0 3.3791 5.9853 -0.0127 C 0 0 1 0 0 0 3.4888 6.5977 -0.9078 H 0 0 0 0 0 0 2.0787 5.1879 -0.0686 C 0 0 0 0 0 0 0.9856 5.7421 -0.1930 O 0 0 0 0 0 0 2.3032 3.8625 -0.0060 N 0 0 0 0 0 0 3.6176 3.6034 0.1166 C 0 0 0 0 0 0 4.1460 2.4945 0.2048 O 0 0 0 0 0 0 1.2782 2.8623 -0.0288 C 0 0 0 0 0 0 0.1273 2.9895 0.7874 C 0 0 0 0 0 0 -0.8795 2.0052 0.7626 C 0 0 0 0 0 0 -0.7492 0.8823 -0.0745 C 0 0 0 0 0 0 0.3896 0.7440 -0.8885 C 0 0 0 0 0 0 1.3976 1.7272 -0.8676 C 0 0 0 0 0 0 -1.9828 -0.3224 -0.1025 Cl 0 0 0 0 0 0 3.6794 14.4546 8.1273 H 0 0 0 0 0 0 3.4657 12.8455 8.8057 H 0 0 0 0 0 0 5.0445 13.3450 8.1499 H 0 0 0 0 0 0 2.9839 11.9525 4.4346 H 0 0 0 0 0 0 4.5760 8.0096 5.1615 H 0 0 0 0 0 0 4.7954 11.0143 8.2229 H 0 0 0 0 0 0 4.9760 9.0595 9.4921 H 0 0 0 0 0 0 6.2937 7.9071 9.3169 H 0 0 0 0 0 0 6.5469 9.5799 8.8341 H 0 0 0 0 0 0 2.9016 7.6783 3.9408 H 0 0 0 0 0 0 2.1635 8.3940 1.1378 H 0 0 0 0 0 0 1.5922 7.0335 2.0697 H 0 0 0 0 0 0 5.1267 8.5266 1.0714 H 0 0 0 0 0 0 6.9566 6.5805 1.3013 H 0 0 0 0 0 0 0.0029 3.8429 1.4388 H 0 0 0 0 0 0 -1.7549 2.1109 1.3863 H 0 0 0 0 0 0 0.4897 -0.1199 -1.5289 H 0 0 0 0 0 0 2.2642 1.5960 -1.5000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 20 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC00754788 > 15_S_20_14_23_16 > 18_R_20_21_17_19 > 21_S_28_18_23_22 > 23_R_25_15_21_24 > 31.9654 > 9.59954e-05 > 1 > 15_S_20_14_23_16 > 18_R_20_21_17_19 > 21_S_28_18_23_22 > 23_R_25_15_21_24 $$$$ ZINC00758635 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.0828 -2.9886 0.5809 C 0 0 0 0 0 0 0.9508 -1.5074 0.9921 C 0 0 0 0 0 0 -0.5187 -1.0643 1.1340 C 0 0 0 0 0 0 -1.2830 -0.9969 -0.2073 C 0 0 2 0 0 0 -1.6408 -2.0092 -0.4028 H 0 0 0 0 0 0 -0.3600 -0.7424 -1.3950 C 0 0 0 0 0 0 -0.8923 -0.7058 -2.7022 C 0 0 0 0 0 0 -0.0668 -0.4229 -3.8090 C 0 0 0 0 0 0 1.3150 -0.2119 -3.6028 C 0 0 0 0 0 0 1.8568 -0.2854 -2.3046 C 0 0 0 0 0 0 1.0308 -0.5711 -1.2013 C 0 0 0 0 0 0 1.6125 -0.6783 0.0399 O 0 0 0 0 0 0 -0.6627 -0.3785 -5.1838 C 0 0 0 0 0 0 -1.5881 -1.1086 -5.5172 O 0 0 0 0 0 0 -0.1739 0.5454 -5.9998 N 0 0 0 0 0 0 -2.4695 -0.1076 -0.0891 N 0 0 0 0 0 0 -3.6614 -0.8236 0.3960 C 0 0 0 0 0 0 -4.4776 -1.4300 -0.7611 C 0 0 0 0 0 0 -5.6739 -2.2133 -0.2570 C 0 0 0 0 0 0 -6.9538 -1.6197 -0.2409 C 0 0 0 0 0 0 -8.0649 -2.3478 0.2280 C 0 0 0 0 0 0 -7.8997 -3.6707 0.6833 C 0 0 0 0 0 0 -6.6218 -4.2637 0.6715 C 0 0 0 0 0 0 -5.5105 -3.5373 0.2037 C 0 0 0 0 0 0 -4.2829 -4.1103 0.2067 F 0 0 0 0 0 0 -2.6102 1.1858 -0.5035 C 0 0 0 0 0 0 -3.7129 1.7294 -0.5917 O 0 0 0 0 0 0 -1.3889 2.0250 -0.7551 C 0 0 0 0 0 0 -0.5269 2.3699 0.3107 C 0 0 0 0 0 0 0.6144 3.1627 0.0808 C 0 0 0 0 0 0 0.8900 3.6376 -1.2149 C 0 0 0 0 0 0 0.0161 3.3293 -2.2747 C 0 0 0 0 0 0 -1.1236 2.5335 -2.0480 C 0 0 0 0 0 0 -1.9415 2.2506 -3.0910 F 0 0 0 0 0 0 1.7002 -1.2785 2.3136 C 0 0 0 0 0 0 2.1303 -3.2720 0.4753 H 0 0 0 0 0 0 0.6360 -3.6472 1.3259 H 0 0 0 0 0 0 0.5971 -3.1995 -0.3717 H 0 0 0 0 0 0 -0.5139 -0.0790 1.5915 H 0 0 0 0 0 0 -1.0493 -1.7044 1.8396 H 0 0 0 0 0 0 -1.9494 -0.8675 -2.8630 H 0 0 0 0 0 0 1.9718 -0.0193 -4.4379 H 0 0 0 0 0 0 2.9167 -0.1449 -2.1522 H 0 0 0 0 0 0 0.5264 1.1828 -5.6632 H 0 0 0 0 0 0 -0.5875 0.6308 -6.9132 H 0 0 0 0 0 0 -3.3655 -1.6131 1.0878 H 0 0 0 0 0 0 -4.2945 -0.1575 0.9861 H 0 0 0 0 0 0 -4.8218 -0.6460 -1.4374 H 0 0 0 0 0 0 -3.8565 -2.0949 -1.3629 H 0 0 0 0 0 0 -7.0862 -0.6044 -0.5877 H 0 0 0 0 0 0 -9.0442 -1.8905 0.2374 H 0 0 0 0 0 0 -8.7514 -4.2299 1.0421 H 0 0 0 0 0 0 -6.4888 -5.2764 1.0216 H 0 0 0 0 0 0 -0.7463 2.0421 1.3148 H 0 0 0 0 0 0 1.2739 3.4119 0.8999 H 0 0 0 0 0 0 1.7637 4.2471 -1.3937 H 0 0 0 0 0 0 0.2150 3.7021 -3.2678 H 0 0 0 0 0 0 1.6729 -0.2288 2.6076 H 0 0 0 0 0 0 1.2670 -1.8636 3.1252 H 0 0 0 0 0 0 2.7495 -1.5613 2.2239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00758635 > 4_R_16_6_3_5 > -7.0906 > 7.71353e-05 > 1 > 4_R_16_6_3_5 $$$$ ZINC00763169 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -5.3196 3.9431 -0.2297 C 0 0 0 0 0 0 -6.6186 4.1683 -0.7240 C 0 0 0 0 0 0 -6.9013 3.9430 -2.0853 C 0 0 0 0 0 0 -5.8913 3.4844 -2.9534 C 0 0 0 0 0 0 -4.5917 3.2331 -2.4566 C 0 0 0 0 0 0 -4.3079 3.4851 -1.0963 C 0 0 0 0 0 0 -3.4866 2.7668 -3.3609 C 0 0 0 0 0 0 -2.5950 3.5723 -3.6270 O 0 0 0 0 0 0 -3.5088 1.4824 -3.8185 N 0 0 0 0 0 0 -4.5717 0.5173 -3.4783 C 0 0 0 0 0 0 -4.3243 -0.1311 -2.1060 C 0 0 1 0 0 0 -4.1270 0.6214 -1.3406 H 0 0 0 0 0 0 -5.4382 -1.0591 -1.6326 C 0 0 0 0 0 0 -4.7221 -2.0091 -0.6811 C 0 0 0 0 0 0 -3.2362 -1.8052 -0.9936 C 0 0 0 0 0 0 -3.2270 -1.0220 -2.1776 O 0 0 0 0 0 0 -2.3895 0.8716 -4.5791 C 0 0 1 0 0 0 -2.4567 -0.2130 -4.4936 H 0 0 0 0 0 0 -2.5207 1.2168 -6.0741 C 0 0 0 0 0 0 -1.2569 0.8599 -6.8834 C 0 0 0 0 0 0 -1.4111 1.3779 -8.3316 C 0 0 0 0 0 0 -0.2163 1.0061 -9.2268 C 0 0 0 0 0 0 0.0254 -0.5095 -9.2340 C 0 0 0 0 0 0 0.2164 -1.0330 -7.8040 C 0 0 0 0 0 0 -0.9779 -0.6666 -6.9065 C 0 0 0 0 0 0 -0.1353 1.5517 -6.3338 O 0 0 0 0 0 0 0.0592 1.4890 -4.9724 C 0 0 0 0 0 0 -0.9807 1.1694 -4.0661 C 0 0 0 0 0 0 -0.7002 1.0956 -2.6834 C 0 0 0 0 0 0 0.5852 1.3894 -2.1864 C 0 0 0 0 0 0 1.6144 1.7184 -3.0972 C 0 0 0 0 0 0 1.3472 1.7707 -4.4791 C 0 0 0 0 0 0 0.8422 1.3207 -0.7103 C 0 0 0 0 0 0 0.2290 0.5586 0.0286 O 0 0 0 0 0 0 1.7181 2.1948 -0.2326 N 0 0 0 0 0 0 -6.1859 3.2793 -4.2602 F 0 0 0 0 0 0 -5.0960 4.1284 0.8116 H 0 0 0 0 0 0 -7.3953 4.5242 -0.0626 H 0 0 0 0 0 0 -7.8932 4.1268 -2.4711 H 0 0 0 0 0 0 -3.3069 3.3239 -0.7197 H 0 0 0 0 0 0 -4.6386 -0.2575 -4.2430 H 0 0 0 0 0 0 -5.5547 0.9812 -3.4959 H 0 0 0 0 0 0 -6.2601 -0.5206 -1.1598 H 0 0 0 0 0 0 -5.8426 -1.6220 -2.4749 H 0 0 0 0 0 0 -5.0308 -3.0405 -0.8540 H 0 0 0 0 0 0 -4.9290 -1.7666 0.3618 H 0 0 0 0 0 0 -2.7019 -2.7445 -1.1388 H 0 0 0 0 0 0 -2.7419 -1.2527 -0.1925 H 0 0 0 0 0 0 -3.4050 0.7386 -6.4958 H 0 0 0 0 0 0 -2.6797 2.2920 -6.1721 H 0 0 0 0 0 0 -2.3228 0.9707 -8.7704 H 0 0 0 0 0 0 -1.5334 2.4618 -8.3260 H 0 0 0 0 0 0 0.6786 1.5177 -8.8693 H 0 0 0 0 0 0 -0.3882 1.3617 -10.2430 H 0 0 0 0 0 0 0.9035 -0.7438 -9.8369 H 0 0 0 0 0 0 -0.8179 -1.0168 -9.7044 H 0 0 0 0 0 0 1.1293 -0.6126 -7.3790 H 0 0 0 0 0 0 0.3533 -2.1145 -7.8174 H 0 0 0 0 0 0 -0.7864 -1.0433 -5.9019 H 0 0 0 0 0 0 -1.8649 -1.1919 -7.2618 H 0 0 0 0 0 0 -1.4814 0.8247 -1.9883 H 0 0 0 0 0 0 2.6164 1.9188 -2.7494 H 0 0 0 0 0 0 2.1363 2.0187 -5.1734 H 0 0 0 0 0 0 2.1399 2.8602 -0.8580 H 0 0 0 0 0 0 1.8896 2.2015 0.7585 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC00763169 > 11_R_16_10_13_12 > 17_S_9_28_19_18 > 6.72399 > 9.32556e-05 > 1 > 11_R_16_10_13_12 > 17_S_9_28_19_18 $$$$ ZINC00773623 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.5999 2.2242 -1.1495 C 0 0 0 0 0 0 0.0627 1.5202 0.0449 C 0 0 0 0 0 0 -0.4721 1.9671 1.4279 C 0 0 1 0 0 0 -0.4628 3.0582 1.4545 H 0 0 0 0 0 0 -1.9429 1.5238 1.6013 C 0 0 0 0 0 0 0.4444 1.4648 2.5856 C 0 0 1 0 0 0 0.6495 0.4045 2.4206 H 0 0 0 0 0 0 1.7948 2.2127 2.6750 C 0 0 0 0 0 0 1.6016 3.5149 3.2138 O 0 0 0 0 0 0 -0.1889 1.6435 3.8854 N 0 0 0 0 0 0 -0.7032 0.6866 4.6654 C 0 0 0 0 0 0 -0.7746 -0.4915 4.3292 O 0 0 0 0 0 0 -1.2417 1.1504 5.9799 C 0 0 0 0 0 0 -2.4349 0.7124 6.6247 C 0 0 0 0 0 0 -2.5576 1.3404 7.7907 N 0 0 0 0 0 0 -1.4420 2.1798 7.9301 O 0 0 0 0 0 0 -0.6472 2.0275 6.8410 C 0 0 0 0 0 0 0.6071 2.7700 6.8035 C 0 0 0 0 0 0 1.8192 2.1195 6.4947 C 0 0 0 0 0 0 3.0227 2.8457 6.4384 C 0 0 0 0 0 0 3.0322 4.2332 6.6816 C 0 0 0 0 0 0 1.8203 4.9014 6.9932 C 0 0 0 0 0 0 0.6230 4.1542 7.0678 C 0 0 0 0 0 0 1.7667 6.3514 7.2396 N 0 3 0 0 0 0 1.0839 6.7366 8.1829 O 0 0 0 0 0 0 2.3508 7.0992 6.4634 O 0 5 0 0 0 0 4.5543 5.0509 6.6158 Cl 0 0 0 0 0 0 -3.4804 -0.2360 6.2074 C 0 0 0 0 0 0 -3.8956 -0.3217 4.8590 C 0 0 0 0 0 0 -4.8966 -1.2353 4.4725 C 0 0 0 0 0 0 -5.4971 -2.0703 5.4323 C 0 0 0 0 0 0 -5.0971 -1.9905 6.7786 C 0 0 0 0 0 0 -4.0947 -1.0774 7.1632 C 0 0 0 0 0 0 -6.4592 -2.9465 5.0615 F 0 0 0 0 0 0 -0.5346 3.3088 -1.0569 H 0 0 0 0 0 0 -0.1078 1.9442 -2.0813 H 0 0 0 0 0 0 -1.6511 1.9572 -1.2527 H 0 0 0 0 0 0 -0.0492 0.4401 -0.0619 H 0 0 0 0 0 0 1.1314 1.7117 -0.0286 H 0 0 0 0 0 0 -2.5731 1.8620 0.7805 H 0 0 0 0 0 0 -2.0239 0.4376 1.6579 H 0 0 0 0 0 0 -2.3858 1.9384 2.5064 H 0 0 0 0 0 0 2.4774 1.6680 3.3296 H 0 0 0 0 0 0 2.2921 2.2827 1.7086 H 0 0 0 0 0 0 2.3912 4.0199 3.0754 H 0 0 0 0 0 0 -0.1294 2.5935 4.2242 H 0 0 0 0 0 0 1.8265 1.0558 6.3007 H 0 0 0 0 0 0 3.9474 2.3364 6.2083 H 0 0 0 0 0 0 -0.3013 4.6602 7.3107 H 0 0 0 0 0 0 -3.4471 0.3138 4.1110 H 0 0 0 0 0 0 -5.2058 -1.2990 3.4399 H 0 0 0 0 0 0 -5.5611 -2.6309 7.5139 H 0 0 0 0 0 0 -3.7929 -1.0212 8.1993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00773623 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 4.83213 > 9.6476e-05 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 $$$$ ZINC00773668 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.1053 0.8778 2.8101 C 0 0 0 0 0 0 0.2895 1.7482 1.5970 C 0 0 0 0 0 0 1.7938 1.5668 1.2982 C 0 0 0 0 0 0 -0.5437 1.3397 0.3563 C 0 0 0 0 0 0 -0.3469 -0.0596 -0.0139 N 0 0 0 0 0 0 -0.4172 -0.5246 -1.2674 C 0 0 0 0 0 0 -0.7165 0.1823 -2.2247 O 0 0 0 0 0 0 -0.1546 -1.9852 -1.4478 C 0 0 0 0 0 0 -0.8067 -2.8696 -2.3562 C 0 0 0 0 0 0 -0.2299 -4.0664 -2.2951 N 0 0 0 0 0 0 0.8150 -3.9763 -1.3638 O 0 0 0 0 0 0 0.8504 -2.7115 -0.8758 C 0 0 0 0 0 0 1.9032 -2.3832 0.0720 C 0 0 0 0 0 0 3.1551 -1.9451 -0.3999 C 0 0 0 0 0 0 4.1879 -1.5857 0.5009 C 0 0 0 0 0 0 3.9566 -1.6668 1.8935 C 0 0 0 0 0 0 2.6978 -2.1140 2.3639 C 0 0 0 0 0 0 1.6805 -2.4667 1.4600 C 0 0 0 0 0 0 -0.1175 -3.0500 2.1764 Br 0 0 0 0 0 0 4.9921 -1.2934 2.7245 O 0 0 0 0 0 0 4.7544 -1.2428 4.1233 C 0 0 0 0 0 0 5.4297 -1.1424 0.0979 O 0 0 0 0 0 0 5.6966 -1.0376 -1.2927 C 0 0 0 0 0 0 -1.9439 -2.6682 -3.2683 C 0 0 0 0 0 0 -3.0417 -1.8587 -2.8982 C 0 0 0 0 0 0 -4.1252 -1.6721 -3.7800 C 0 0 0 0 0 0 -4.1238 -2.2972 -5.0403 C 0 0 0 0 0 0 -3.0396 -3.1099 -5.4180 C 0 0 0 0 0 0 -1.9562 -3.2945 -4.5356 C 0 0 0 0 0 0 -5.1647 -2.1189 -5.8864 F 0 0 0 0 0 0 -0.0030 3.2378 1.9052 C 0 0 0 0 0 0 0.7216 3.6836 3.0361 O 0 0 0 0 0 0 0.1116 -0.1757 2.6496 H 0 0 0 0 0 0 0.4403 1.1754 3.7064 H 0 0 0 0 0 0 -1.1684 0.9678 3.0344 H 0 0 0 0 0 0 2.1072 2.1826 0.4548 H 0 0 0 0 0 0 2.4083 1.8517 2.1531 H 0 0 0 0 0 0 2.0442 0.5356 1.0580 H 0 0 0 0 0 0 -0.2854 1.9902 -0.4826 H 0 0 0 0 0 0 -1.6076 1.4939 0.5427 H 0 0 0 0 0 0 -0.1718 -0.7079 0.7377 H 0 0 0 0 0 0 3.2959 -1.8884 -1.4684 H 0 0 0 0 0 0 2.4815 -2.1888 3.4178 H 0 0 0 0 0 0 4.5308 -2.2316 4.5257 H 0 0 0 0 0 0 5.6502 -0.8784 4.6261 H 0 0 0 0 0 0 3.9397 -0.5588 4.3658 H 0 0 0 0 0 0 6.7146 -0.6753 -1.4359 H 0 0 0 0 0 0 5.6197 -2.0063 -1.7883 H 0 0 0 0 0 0 5.0240 -0.3276 -1.7759 H 0 0 0 0 0 0 -3.0576 -1.3751 -1.9333 H 0 0 0 0 0 0 -4.9592 -1.0490 -3.4933 H 0 0 0 0 0 0 -3.0420 -3.5905 -6.3851 H 0 0 0 0 0 0 -1.1270 -3.9210 -4.8319 H 0 0 0 0 0 0 0.2610 3.8644 1.0513 H 0 0 0 0 0 0 -1.0678 3.3899 2.0899 H 0 0 0 0 0 0 0.5437 4.6020 3.1756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00773668 > 2.22804 > 6.48986e-05 > 1 $$$$ ZINC00774006 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.3478 -7.5001 1.9121 C 0 0 0 0 0 0 7.4504 -7.1799 0.8593 O 0 0 0 0 0 0 6.8436 -5.9437 0.8766 C 0 0 0 0 0 0 5.9722 -5.6469 -0.1892 C 0 0 0 0 0 0 5.3067 -4.4077 -0.2533 C 0 0 0 0 0 0 5.4957 -3.4411 0.7567 C 0 0 0 0 0 0 6.3746 -3.7305 1.8214 C 0 0 0 0 0 0 7.0432 -4.9692 1.8856 C 0 0 0 0 0 0 4.7882 -2.1553 0.7095 C 0 0 0 0 0 0 3.4250 -1.8487 0.4268 C 0 0 0 0 0 0 3.3313 -0.4839 0.4526 C 0 0 0 0 0 0 4.5526 0.0197 0.7795 O 0 0 0 0 0 0 5.4572 -1.0370 0.9557 N 0 0 0 0 0 0 2.2544 0.4834 0.2375 C 0 0 0 0 0 0 0.9191 0.2026 0.5976 C 0 0 0 0 0 0 -0.0963 1.1535 0.3845 C 0 0 0 0 0 0 0.2046 2.4087 -0.1786 C 0 0 0 0 0 0 1.5442 2.7192 -0.5233 C 0 0 0 0 0 0 2.5496 1.7483 -0.3148 C 0 0 0 0 0 0 1.9240 4.0198 -1.0983 N 0 3 0 0 0 0 2.7074 4.0102 -2.0425 O 0 0 0 0 0 0 1.4906 5.0411 -0.5770 O 0 5 0 0 0 0 -1.1035 3.5063 -0.4527 Cl 0 0 0 0 0 0 2.3371 -2.8156 0.0842 C 0 0 0 0 0 0 1.5103 -2.5552 -0.7856 O 0 0 0 0 0 0 2.2978 -3.9337 0.8136 N 0 0 0 0 0 0 1.3471 -5.0231 0.6688 C 0 0 1 0 0 0 0.4051 -4.6557 0.2553 H 0 0 0 0 0 0 1.9299 -6.0898 -0.2838 C 0 0 0 0 0 0 1.0783 -7.3668 -0.3158 C 0 0 0 0 0 0 0.9130 -7.9462 1.0959 C 0 0 0 0 0 0 0.2842 -6.9108 2.0416 C 0 0 0 0 0 0 1.0790 -5.5925 2.0806 C 0 0 1 0 0 0 0.5135 -4.8602 2.6602 H 0 0 0 0 0 0 2.3182 -5.7905 2.7458 O 0 0 0 0 0 0 7.8446 -7.4960 2.8799 H 0 0 0 0 0 0 8.7464 -8.5020 1.7526 H 0 0 0 0 0 0 9.1924 -6.8103 1.9398 H 0 0 0 0 0 0 5.8148 -6.3803 -0.9667 H 0 0 0 0 0 0 4.6469 -4.2017 -1.0836 H 0 0 0 0 0 0 6.5350 -2.9939 2.5958 H 0 0 0 0 0 0 7.7041 -5.1458 2.7200 H 0 0 0 0 0 0 0.6618 -0.7515 1.0334 H 0 0 0 0 0 0 -1.1170 0.9164 0.6476 H 0 0 0 0 0 0 3.5690 1.9853 -0.5866 H 0 0 0 0 0 0 2.9676 -4.0918 1.5556 H 0 0 0 0 0 0 2.0206 -5.6802 -1.2907 H 0 0 0 0 0 0 2.9404 -6.3518 0.0339 H 0 0 0 0 0 0 1.5451 -8.1057 -0.9685 H 0 0 0 0 0 0 0.1003 -7.1482 -0.7468 H 0 0 0 0 0 0 1.8855 -8.2570 1.4814 H 0 0 0 0 0 0 0.2942 -8.8434 1.0602 H 0 0 0 0 0 0 0.1829 -7.3286 3.0437 H 0 0 0 0 0 0 -0.7308 -6.6987 1.7023 H 0 0 0 0 0 0 2.1550 -6.2317 3.5662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 13 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 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 55 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00774006 > 27_S_26_33_29_28 > 33_R_35_27_32_34 > 3.15598 > 8.36752e-05 > 1 > 27_S_26_33_29_28 > 33_R_35_27_32_34 $$$$ ZINC00774183 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.4439 2.3329 -1.1815 C 0 0 0 0 0 0 0.2071 1.6224 0.0155 C 0 0 0 0 0 0 -0.3612 2.0405 1.3941 C 0 0 1 0 0 0 -0.3687 3.1311 1.4370 H 0 0 0 0 0 0 -1.8282 1.5731 1.5322 C 0 0 0 0 0 0 0.5396 1.5342 2.5623 C 0 0 1 0 0 0 0.7616 0.4790 2.3868 H 0 0 0 0 0 0 1.8784 2.2974 2.6886 C 0 0 0 0 0 0 1.6577 3.5913 3.2367 O 0 0 0 0 0 0 -0.1212 1.6866 3.8516 N 0 0 0 0 0 0 -0.6333 0.7117 4.6106 C 0 0 0 0 0 0 -0.6777 -0.4631 4.2589 O 0 0 0 0 0 0 -1.2001 1.1517 5.9214 C 0 0 0 0 0 0 -2.4019 0.6963 6.5388 C 0 0 0 0 0 0 -2.5496 1.3099 7.7102 N 0 0 0 0 0 0 -1.4432 2.1555 7.8804 O 0 0 0 0 0 0 -0.6284 2.0223 6.8041 C 0 0 0 0 0 0 0.6204 2.7749 6.7971 C 0 0 0 0 0 0 1.8431 2.1365 6.5054 C 0 0 0 0 0 0 3.0416 2.8727 6.4771 C 0 0 0 0 0 0 3.0353 4.2582 6.7312 C 0 0 0 0 0 0 1.8125 4.9143 7.0256 C 0 0 0 0 0 0 0.6201 4.1570 7.0726 C 0 0 0 0 0 0 1.7427 6.3619 7.2816 N 0 3 0 0 0 0 1.0407 6.7347 8.2158 O 0 0 0 0 0 0 2.3340 7.1200 6.5210 O 0 5 0 0 0 0 4.5515 5.0887 6.6994 Cl 0 0 0 0 0 0 -3.4333 -0.2535 6.0909 C 0 0 0 0 0 0 -3.8132 -0.3381 4.7338 C 0 0 0 0 0 0 -4.8000 -1.2525 4.3151 C 0 0 0 0 0 0 -5.4341 -2.1024 5.2541 C 0 0 0 0 0 0 -5.0598 -2.0120 6.6086 C 0 0 0 0 0 0 -4.0714 -1.0988 7.0244 C 0 0 0 0 0 0 -6.4068 -3.0240 4.9353 O 0 0 0 0 0 0 -6.7866 -3.1524 3.5732 C 0 0 0 0 0 0 -0.3983 3.4168 -1.0720 H 0 0 0 0 0 0 0.0708 2.0746 -2.1074 H 0 0 0 0 0 0 -1.4883 2.0503 -1.3091 H 0 0 0 0 0 0 0.1151 0.5423 -0.1088 H 0 0 0 0 0 0 1.2737 1.8322 -0.0346 H 0 0 0 0 0 0 -2.2947 1.9673 2.4345 H 0 0 0 0 0 0 -2.4476 1.9142 0.7045 H 0 0 0 0 0 0 -1.8939 0.4850 1.5716 H 0 0 0 0 0 0 2.5534 1.7539 3.3520 H 0 0 0 0 0 0 2.3955 2.3837 1.7340 H 0 0 0 0 0 0 2.4452 4.1060 3.1244 H 0 0 0 0 0 0 -0.0848 2.6329 4.2035 H 0 0 0 0 0 0 1.8621 1.0745 6.3031 H 0 0 0 0 0 0 3.9743 2.3725 6.2601 H 0 0 0 0 0 0 -0.3127 4.6536 7.3021 H 0 0 0 0 0 0 -3.3470 0.3015 4.0006 H 0 0 0 0 0 0 -5.0510 -1.2814 3.2662 H 0 0 0 0 0 0 -5.5367 -2.6522 7.3361 H 0 0 0 0 0 0 -3.7995 -1.0465 8.0688 H 0 0 0 0 0 0 -7.2098 -2.2236 3.1884 H 0 0 0 0 0 0 -5.9424 -3.4515 2.9504 H 0 0 0 0 0 0 -7.5511 -3.9242 3.4843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00774183 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 7.46118 > 6.40215e-05 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 $$$$ ZINC00774277 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.8688 1.0810 2.7459 C 0 0 0 0 0 0 0.1164 1.8543 1.8415 C 0 0 0 0 0 0 1.5650 1.4553 2.2032 C 0 0 0 0 0 0 -0.1673 1.5239 0.3556 C 0 0 0 0 0 0 0.0129 0.1074 0.0658 N 0 0 0 0 0 0 -0.1172 -0.4293 -1.1518 C 0 0 0 0 0 0 -0.4538 0.2226 -2.1348 O 0 0 0 0 0 0 0.1372 -1.8986 -1.2422 C 0 0 0 0 0 0 -0.6162 -2.8539 -1.9866 C 0 0 0 0 0 0 -0.0641 -4.0547 -1.8416 N 0 0 0 0 0 0 1.0664 -3.8960 -1.0276 O 0 0 0 0 0 0 1.1896 -2.5842 -0.7023 C 0 0 0 0 0 0 2.3493 -2.1980 0.0974 C 0 0 0 0 0 0 3.0809 -1.0275 -0.1937 C 0 0 0 0 0 0 4.1918 -0.6663 0.5911 C 0 0 0 0 0 0 4.5975 -1.4731 1.6722 C 0 0 0 0 0 0 3.8896 -2.6673 1.9613 C 0 0 0 0 0 0 2.7702 -3.0112 1.1698 C 0 0 0 0 0 0 4.2732 -3.5571 3.0691 N 0 3 0 0 0 0 3.3691 -3.9929 3.7747 O 0 0 0 0 0 0 5.4538 -3.8589 3.1988 O 0 5 0 0 0 0 5.9349 -0.9330 2.6253 Cl 0 0 0 0 0 0 -1.8347 -2.7198 -2.8013 C 0 0 0 0 0 0 -2.8737 -1.8394 -2.4289 C 0 0 0 0 0 0 -4.0351 -1.7181 -3.2177 C 0 0 0 0 0 0 -4.1820 -2.4843 -4.3999 C 0 0 0 0 0 0 -3.1481 -3.3670 -4.7663 C 0 0 0 0 0 0 -1.9873 -3.4852 -3.9776 C 0 0 0 0 0 0 -5.2801 -2.4305 -5.2296 O 0 0 0 0 0 0 -6.3285 -1.5330 -4.8958 C 0 0 0 0 0 0 -0.0746 3.3786 2.0404 C 0 0 0 0 0 0 0.1674 3.7574 3.3819 O 0 0 0 0 0 0 -0.7659 0.0012 2.6436 H 0 0 0 0 0 0 -0.7071 1.3149 3.7991 H 0 0 0 0 0 0 -1.9029 1.3372 2.5143 H 0 0 0 0 0 0 2.2875 1.9592 1.5608 H 0 0 0 0 0 0 1.8057 1.7241 3.2326 H 0 0 0 0 0 0 1.7322 0.3828 2.1139 H 0 0 0 0 0 0 0.4940 2.1018 -0.2934 H 0 0 0 0 0 0 -1.1867 1.8106 0.0891 H 0 0 0 0 0 0 0.2464 -0.4898 0.8429 H 0 0 0 0 0 0 2.7908 -0.3979 -1.0236 H 0 0 0 0 0 0 4.7356 0.2406 0.3680 H 0 0 0 0 0 0 2.2277 -3.9196 1.3940 H 0 0 0 0 0 0 -2.7863 -1.2483 -1.5304 H 0 0 0 0 0 0 -4.7986 -1.0285 -2.8928 H 0 0 0 0 0 0 -3.2476 -3.9594 -5.6641 H 0 0 0 0 0 0 -1.2063 -4.1690 -4.2780 H 0 0 0 0 0 0 -7.1128 -1.6000 -5.6496 H 0 0 0 0 0 0 -6.7752 -1.7827 -3.9325 H 0 0 0 0 0 0 -5.9780 -0.5001 -4.8760 H 0 0 0 0 0 0 0.6016 3.9381 1.3916 H 0 0 0 0 0 0 -1.0892 3.6766 1.7700 H 0 0 0 0 0 0 0.0373 4.6902 3.4701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 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 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00774277 > 8.0739 > 8.17977e-05 > 1 $$$$ ZINC00774653 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.0215 0.5809 2.6201 C 0 0 0 0 0 0 7.7512 1.7204 1.6275 C 0 0 0 0 0 0 6.2892 2.1942 1.6363 C 0 0 1 0 0 0 6.0097 2.4806 2.6524 H 0 0 0 0 0 0 6.0481 3.3825 0.6937 C 0 0 0 0 0 0 4.6290 3.6899 0.6743 N 0 0 0 0 0 0 4.0905 4.7147 0.0102 C 0 0 0 0 0 0 4.7718 5.5304 -0.6053 O 0 0 0 0 0 0 2.6067 4.8763 0.1062 C 0 0 0 0 0 0 1.6130 3.8556 0.1180 C 0 0 0 0 0 0 0.4037 4.4009 0.1190 N 0 0 0 0 0 0 0.5891 5.7909 0.0795 O 0 0 0 0 0 0 1.9222 6.0556 0.0480 C 0 0 0 0 0 0 2.3326 7.4525 -0.0168 C 0 0 0 0 0 0 3.1633 7.9634 1.0114 C 0 0 0 0 0 0 3.5214 9.3178 0.9712 C 0 0 0 0 0 0 3.0839 10.1493 -0.0351 C 0 0 0 0 0 0 2.2671 9.6790 -1.0722 C 0 0 0 0 0 0 1.8951 8.3107 -1.0720 C 0 0 0 0 0 0 1.0687 7.8073 -2.1833 N 0 3 0 0 0 0 0.1540 8.5247 -2.5744 O 0 0 0 0 0 0 1.3654 6.7330 -2.6954 O 0 5 0 0 0 0 3.5670 11.4010 0.1659 O 0 0 0 0 0 0 4.3336 11.3326 1.3413 C 0 0 0 0 0 0 4.2919 10.0197 1.8395 O 0 0 0 0 0 0 1.7354 2.3977 0.0894 C 0 0 0 0 0 0 1.5073 1.7207 -1.1274 C 0 0 0 0 0 0 1.6176 0.3182 -1.1973 C 0 0 0 0 0 0 1.9554 -0.4169 -0.0452 C 0 0 0 0 0 0 2.1775 0.2517 1.1742 C 0 0 0 0 0 0 2.0662 1.6544 1.2473 C 0 0 0 0 0 0 2.3546 2.4385 2.7612 Cl 0 0 0 0 0 0 5.4475 1.1310 1.2304 O 0 0 0 0 0 0 7.7698 0.8779 3.6386 H 0 0 0 0 0 0 7.4336 -0.3054 2.3792 H 0 0 0 0 0 0 9.0730 0.2933 2.6078 H 0 0 0 0 0 0 8.0419 1.4070 0.6239 H 0 0 0 0 0 0 8.3990 2.5613 1.8797 H 0 0 0 0 0 0 6.3828 3.1572 -0.3205 H 0 0 0 0 0 0 6.6108 4.2557 1.0299 H 0 0 0 0 0 0 4.0447 3.0527 1.1989 H 0 0 0 0 0 0 3.5095 7.3290 1.8139 H 0 0 0 0 0 0 1.9393 10.3417 -1.8595 H 0 0 0 0 0 0 3.9276 12.0201 2.0845 H 0 0 0 0 0 0 5.3659 11.6082 1.1217 H 0 0 0 0 0 0 1.2420 2.2870 -2.0093 H 0 0 0 0 0 0 1.4398 -0.1922 -2.1336 H 0 0 0 0 0 0 2.0422 -1.4929 -0.0942 H 0 0 0 0 0 0 2.4420 -0.3102 2.0582 H 0 0 0 0 0 0 5.7090 0.8493 0.3662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 33 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 33 50 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00774653 > 3_S_33_5_2_4 > -4.46997 > 8.53851e-05 > 1 > 3_S_33_5_2_4 $$$$ ZINC00774739 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.4635 0.8314 4.0833 C 0 0 0 0 0 0 7.3594 1.9221 3.0077 C 0 0 0 0 0 0 5.9164 2.3892 2.7595 C 0 0 1 0 0 0 5.4783 2.7218 3.7029 H 0 0 0 0 0 0 5.8332 3.5296 1.7343 C 0 0 0 0 0 0 4.4367 3.8403 1.4823 N 0 0 0 0 0 0 4.0188 4.8106 0.6666 C 0 0 0 0 0 0 4.7970 5.5698 0.0957 O 0 0 0 0 0 0 2.5393 4.9757 0.5193 C 0 0 0 0 0 0 1.5709 3.9407 0.3736 C 0 0 0 0 0 0 0.3755 4.4653 0.1466 N 0 0 0 0 0 0 0.5471 5.8569 0.1342 O 0 0 0 0 0 0 1.8584 6.1508 0.3513 C 0 0 0 0 0 0 2.2271 7.5668 0.3601 C 0 0 0 0 0 0 3.2468 8.0614 1.2005 C 0 0 0 0 0 0 3.5720 9.4306 1.2040 C 0 0 0 0 0 0 2.8834 10.3324 0.3698 C 0 0 0 0 0 0 1.8567 9.8542 -0.4829 C 0 0 0 0 0 0 1.5342 8.4784 -0.4651 C 0 0 0 0 0 0 1.1071 10.7456 -1.3831 N 0 3 0 0 0 0 -0.1086 10.5917 -1.4425 O 0 0 0 0 0 0 1.7302 11.5514 -2.0650 O 0 5 0 0 0 0 3.3071 12.0064 0.4653 Cl 0 0 0 0 0 0 1.7158 2.4843 0.3911 C 0 0 0 0 0 0 1.7215 1.7846 -0.8344 C 0 0 0 0 0 0 1.8607 0.3830 -0.8570 C 0 0 0 0 0 0 1.9926 -0.3283 0.3507 C 0 0 0 0 0 0 1.9804 0.3629 1.5776 C 0 0 0 0 0 0 1.8398 1.7646 1.6032 C 0 0 0 0 0 0 1.8373 2.5774 3.1295 Cl 0 0 0 0 0 0 5.1485 1.3041 2.2740 O 0 0 0 0 0 0 8.5024 0.5486 4.2535 H 0 0 0 0 0 0 7.0523 1.1744 5.0331 H 0 0 0 0 0 0 6.9194 -0.0680 3.7930 H 0 0 0 0 0 0 7.8069 1.5635 2.0798 H 0 0 0 0 0 0 7.9610 2.7766 3.3212 H 0 0 0 0 0 0 6.3182 3.2532 0.7963 H 0 0 0 0 0 0 6.3457 4.4174 2.1098 H 0 0 0 0 0 0 3.7705 3.2443 1.9560 H 0 0 0 0 0 0 3.7862 7.3906 1.8532 H 0 0 0 0 0 0 4.3524 9.7949 1.8563 H 0 0 0 0 0 0 0.7441 8.1185 -1.1095 H 0 0 0 0 0 0 1.6135 2.3315 -1.7603 H 0 0 0 0 0 0 1.8625 -0.1455 -1.8001 H 0 0 0 0 0 0 2.1001 -1.4036 0.3383 H 0 0 0 0 0 0 2.0864 -0.1805 2.5053 H 0 0 0 0 0 0 5.5543 0.9724 1.4867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 31 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 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 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 31 47 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00774739 > 3_S_31_5_2_4 > 0.200442 > 5.62408e-05 > 1 > 3_S_31_5_2_4 $$$$ ZINC00774757 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.1966 4.3781 2.9852 C 0 0 0 0 0 0 4.8929 2.8637 2.9831 C 0 0 0 0 0 0 3.6726 2.5875 3.8897 C 0 0 0 0 0 0 4.5973 2.3789 1.5393 C 0 0 0 0 0 0 3.4114 3.0078 0.9651 N 0 0 0 0 0 0 3.4219 3.9727 0.0401 C 0 0 0 0 0 0 4.4482 4.4274 -0.4578 O 0 0 0 0 0 0 2.0927 4.5495 -0.3076 C 0 0 0 0 0 0 0.9223 3.8628 -0.7295 C 0 0 0 0 0 0 -0.0417 4.7388 -0.9876 N 0 0 0 0 0 0 0.4864 6.0130 -0.7187 O 0 0 0 0 0 0 1.7775 5.8733 -0.3195 C 0 0 0 0 0 0 2.5259 7.0710 0.0273 C 0 0 0 0 0 0 3.3218 7.6802 -0.9729 C 0 0 0 0 0 0 4.0314 8.8434 -0.6439 C 0 0 0 0 0 0 3.9685 9.3934 0.6169 C 0 0 0 0 0 0 3.1977 8.8131 1.6336 C 0 0 0 0 0 0 2.4744 7.6290 1.3415 C 0 0 0 0 0 0 1.6802 7.0061 2.4167 N 0 3 0 0 0 0 1.0715 7.7556 3.1723 O 0 0 0 0 0 0 1.7011 5.7855 2.5360 O 0 5 0 0 0 0 4.7403 10.5079 0.6667 O 0 0 0 0 0 0 5.3020 10.6435 -0.6141 C 0 0 0 0 0 0 4.8438 9.5946 -1.4284 O 0 0 0 0 0 0 0.6819 2.4360 -0.9461 C 0 0 0 0 0 0 0.6897 1.9400 -2.2671 C 0 0 0 0 0 0 0.4663 0.5724 -2.5198 C 0 0 0 0 0 0 0.2294 -0.3092 -1.4483 C 0 0 0 0 0 0 0.2141 0.1794 -0.1276 C 0 0 0 0 0 0 0.4372 1.5472 0.1281 C 0 0 0 0 0 0 0.4105 2.1012 1.7656 Cl 0 0 0 0 0 0 6.1273 2.0865 3.5042 C 0 0 0 0 0 0 6.4564 2.4534 4.8310 O 0 0 0 0 0 0 4.3397 4.9660 2.6586 H 0 0 0 0 0 0 5.4590 4.7316 3.9827 H 0 0 0 0 0 0 6.0291 4.6168 2.3229 H 0 0 0 0 0 0 3.4100 1.5297 3.8955 H 0 0 0 0 0 0 3.8716 2.8785 4.9217 H 0 0 0 0 0 0 2.7926 3.1481 3.5733 H 0 0 0 0 0 0 4.4272 1.3017 1.5362 H 0 0 0 0 0 0 5.4682 2.5422 0.9006 H 0 0 0 0 0 0 2.5261 2.7779 1.3946 H 0 0 0 0 0 0 3.3830 7.2601 -1.9664 H 0 0 0 0 0 0 3.1644 9.2542 2.6190 H 0 0 0 0 0 0 6.3898 10.6031 -0.5432 H 0 0 0 0 0 0 5.0046 11.5999 -1.0460 H 0 0 0 0 0 0 0.8660 2.6190 -3.0894 H 0 0 0 0 0 0 0.4731 0.2019 -3.5354 H 0 0 0 0 0 0 0.0546 -1.3585 -1.6389 H 0 0 0 0 0 0 0.0267 -0.4960 0.6945 H 0 0 0 0 0 0 5.9423 1.0114 3.4773 H 0 0 0 0 0 0 6.9922 2.2737 2.8653 H 0 0 0 0 0 0 7.2318 1.9839 5.0997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00774757 > 8.49344 > 5.91926e-05 > 1 $$$$ ZINC00775798 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.1338 2.0330 3.4477 C 0 0 0 0 0 0 -2.9798 1.1922 2.8650 C 0 0 0 0 0 0 -3.0061 -0.2259 3.4694 C 0 0 0 0 0 0 -1.6626 1.8544 3.3092 C 0 0 0 0 0 0 -3.1396 1.0904 1.3454 C 0 0 0 0 0 0 -2.2939 1.3889 0.2309 C 0 0 0 0 0 0 -2.9891 1.0301 -0.8885 C 0 0 0 0 0 0 -4.1850 0.5148 -0.5133 O 0 0 0 0 0 0 -4.2708 0.5594 0.8844 N 0 0 0 0 0 0 -2.6926 1.0836 -2.3179 C 0 0 0 0 0 0 -2.0158 2.1843 -2.8838 C 0 0 0 0 0 0 -1.7176 2.2094 -4.2585 C 0 0 0 0 0 0 -2.0990 1.1405 -5.0928 C 0 0 0 0 0 0 -2.8067 0.0400 -4.5457 C 0 0 0 0 0 0 -3.0911 0.0261 -3.1615 C 0 0 0 0 0 0 -3.2441 -1.0984 -5.3699 N 0 3 0 0 0 0 -3.0764 -2.2227 -4.9085 O 0 0 0 0 0 0 -3.7940 -0.8710 -6.4414 O 0 5 0 0 0 0 -1.6390 1.2147 -6.7580 Cl 0 0 0 0 0 0 -0.9142 1.9542 0.2387 C 0 0 0 0 0 0 -0.6917 3.1014 0.6156 O 0 0 0 0 0 0 0.0252 1.1355 -0.2398 N 0 0 0 0 0 0 1.4444 1.4410 -0.3705 C 0 0 1 0 0 0 1.6668 2.3705 0.1582 H 0 0 0 0 0 0 2.3055 0.3349 0.2791 C 0 0 0 0 0 0 1.8689 -0.0282 1.6908 C 0 0 0 0 0 0 2.1874 0.8233 2.7698 C 0 0 0 0 0 0 1.7781 0.4939 4.0766 C 0 0 0 0 0 0 1.0471 -0.6869 4.3100 C 0 0 0 0 0 0 0.7275 -1.5395 3.2360 C 0 0 0 0 0 0 1.1381 -1.2121 1.9292 C 0 0 0 0 0 0 1.7641 1.6484 -1.8607 C 0 0 0 0 0 0 1.3280 0.5258 -2.6115 O 0 0 0 0 0 0 -5.1045 1.5813 3.2392 H 0 0 0 0 0 0 -4.0505 2.1355 4.5297 H 0 0 0 0 0 0 -4.1435 3.0356 3.0186 H 0 0 0 0 0 0 -2.2030 -0.8401 3.0610 H 0 0 0 0 0 0 -2.8885 -0.2043 4.5529 H 0 0 0 0 0 0 -3.9465 -0.7352 3.2548 H 0 0 0 0 0 0 -1.5970 2.8871 2.9679 H 0 0 0 0 0 0 -1.5764 1.8780 4.3956 H 0 0 0 0 0 0 -0.7937 1.3125 2.9374 H 0 0 0 0 0 0 -1.7179 3.0163 -2.2608 H 0 0 0 0 0 0 -1.1860 3.0517 -4.6770 H 0 0 0 0 0 0 -3.6211 -0.8178 -2.7418 H 0 0 0 0 0 0 -0.2498 0.2301 -0.5861 H 0 0 0 0 0 0 2.2782 -0.5658 -0.3358 H 0 0 0 0 0 0 3.3509 0.6447 0.3024 H 0 0 0 0 0 0 2.7414 1.7353 2.5997 H 0 0 0 0 0 0 2.0216 1.1500 4.8997 H 0 0 0 0 0 0 0.7314 -0.9381 5.3123 H 0 0 0 0 0 0 0.1669 -2.4457 3.4147 H 0 0 0 0 0 0 0.8864 -1.8728 1.1121 H 0 0 0 0 0 0 1.2623 2.5434 -2.2330 H 0 0 0 0 0 0 2.8349 1.7998 -2.0057 H 0 0 0 0 0 0 1.5822 0.6461 -3.5155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 9 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 10 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00775798 > 23_S_22_32_25_24 > -6.95165 > 5.4286e-05 > 1 > 23_S_22_32_25_24 $$$$ ZINC00781764 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.3198 1.9769 -0.1467 C 0 0 0 0 0 0 -1.3409 1.4342 -1.1926 C 0 0 2 0 0 0 -1.8061 0.5965 -1.7144 H 0 0 0 0 0 0 -0.0308 0.9732 -0.5511 C 0 0 0 0 0 0 1.0270 1.8989 -0.4183 C 0 0 0 0 0 0 2.2662 1.5276 0.1551 C 0 0 0 0 0 0 2.4481 0.2055 0.6134 C 0 0 0 0 0 0 1.3828 -0.7209 0.5029 C 0 0 0 0 0 0 0.1458 -0.3531 -0.0779 C 0 0 0 0 0 0 -0.9445 -1.2652 -0.1521 N 0 0 0 0 0 0 -0.9611 -2.6050 -0.1680 C 0 0 0 0 0 0 0.0184 -3.3471 -0.0985 O 0 0 0 0 0 0 -2.3539 -3.1399 -0.3052 C 0 0 0 0 0 0 -2.6082 -4.5397 -0.3522 C 0 0 0 0 0 0 -3.9624 -4.6086 -0.4783 C 0 0 0 0 0 0 -4.4550 -3.3197 -0.5323 N 0 0 0 0 0 0 -3.4636 -2.4116 -0.3924 N 0 0 0 0 0 0 -5.8622 -2.9283 -0.5990 C 0 0 2 0 0 0 -6.1282 -2.5715 0.3958 H 0 0 0 0 0 0 -6.7343 -4.1698 -0.9101 C 0 0 0 0 0 0 -6.2387 -5.4545 -0.2202 C 0 0 1 0 0 0 -6.7987 -6.2899 -0.6429 H 0 0 0 0 0 0 -4.8370 -5.6870 -0.5442 N 0 0 0 0 0 0 -6.4746 -5.4542 1.2608 C 0 0 0 0 0 0 -7.3512 -6.1290 2.0641 C 0 0 0 0 0 0 -7.0983 -5.6937 3.3948 C 0 0 0 0 0 0 -6.0857 -4.7817 3.3064 C 0 0 0 0 0 0 -5.6975 -4.6225 2.0128 O 0 0 0 0 0 0 -6.1371 -1.7910 -1.6065 C 0 0 0 0 0 0 -5.7386 -2.1331 -2.8332 F 0 0 0 0 0 0 -7.4488 -1.5498 -1.6433 F 0 0 0 0 0 0 -5.5326 -0.6553 -1.2535 F 0 0 0 0 0 0 3.6756 -0.1026 1.1647 O 0 0 0 0 0 0 3.9285 -1.4454 1.5504 C 0 0 0 0 0 0 3.3308 2.3933 0.2997 O 0 0 0 0 0 0 3.1763 3.7374 -0.1295 C 0 0 0 0 0 0 -1.1499 2.4405 -2.1650 O 0 0 0 0 0 0 -1.9063 2.8447 0.3682 H 0 0 0 0 0 0 -3.2596 2.2809 -0.6089 H 0 0 0 0 0 0 -2.5524 1.2239 0.6064 H 0 0 0 0 0 0 0.8633 2.9076 -0.7638 H 0 0 0 0 0 0 1.5084 -1.7212 0.8826 H 0 0 0 0 0 0 -1.8771 -0.8900 -0.2657 H 0 0 0 0 0 0 -1.8934 -5.3466 -0.2905 H 0 0 0 0 0 0 -7.7760 -3.9754 -0.6532 H 0 0 0 0 0 0 -6.7188 -4.3404 -1.9872 H 0 0 0 0 0 0 -4.4764 -6.6057 -0.3331 H 0 0 0 0 0 0 -8.0852 -6.8496 1.7337 H 0 0 0 0 0 0 -7.5933 -6.0076 4.3026 H 0 0 0 0 0 0 -5.5483 -4.1817 4.0272 H 0 0 0 0 0 0 3.2713 -1.7565 2.3633 H 0 0 0 0 0 0 3.8161 -2.1315 0.7097 H 0 0 0 0 0 0 4.9548 -1.5284 1.9077 H 0 0 0 0 0 0 2.3773 4.2412 0.4160 H 0 0 0 0 0 0 4.1000 4.2832 0.0620 H 0 0 0 0 0 0 2.9768 3.7939 -1.2004 H 0 0 0 0 0 0 -0.6082 2.0860 -2.8549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 29 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 33 34 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 36 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 37 57 1 0 0 0 M END > ZINC00781764 > 2_R_37_4_1_3 > 18_R_16_29_20_19 > 21_R_23_24_20_22 > -0.365614 > 4.59051e-05 > 1 > 2_R_37_4_1_3 > 18_R_16_29_20_19 > 21_R_23_24_20_22 $$$$ ZINC00792652 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.6114 -0.3165 0.7960 C 0 0 0 0 0 0 -2.3869 -0.7003 -0.0076 C 0 0 0 0 0 0 -1.9282 0.1274 -1.0508 C 0 0 0 0 0 0 -0.7670 -0.2188 -1.7668 C 0 0 0 0 0 0 -0.0497 -1.3904 -1.4488 C 0 0 0 0 0 0 -0.5282 -2.2309 -0.4180 C 0 0 0 0 0 0 -1.6883 -1.8839 0.3000 C 0 0 0 0 0 0 1.0838 -1.6396 -2.1372 N 0 0 0 0 0 0 2.0951 -2.6931 -1.9956 C 0 0 0 0 0 0 3.3048 -2.3256 -2.8921 C 0 0 0 0 0 0 2.9622 -2.2382 -4.3940 C 0 0 0 0 0 0 2.3284 -3.5420 -4.8997 C 0 0 0 0 0 0 1.1128 -3.9320 -4.0466 C 0 0 0 0 0 0 1.4865 -4.0144 -2.5531 C 0 0 0 0 0 0 2.6084 -2.8875 -0.5701 C 0 0 0 0 0 0 3.0110 -4.0582 -0.0833 N 0 0 0 0 0 0 3.4842 -3.7720 1.1780 N 0 0 0 0 0 0 3.4155 -2.5006 1.4248 N 0 0 0 0 0 0 2.8784 -1.9134 0.3266 N 0 0 0 0 0 0 2.7313 -0.4681 0.3122 C 0 0 0 0 0 0 1.6448 -0.0135 1.2951 C 0 0 0 0 0 0 1.1775 1.2768 0.9343 O 0 0 0 0 0 0 0.0375 1.7221 1.4713 C 0 0 0 0 0 0 -0.5762 1.1534 2.3717 O 0 0 0 0 0 0 -0.2951 2.9022 0.8286 N 0 0 0 0 0 0 -1.4742 3.6826 0.9527 C 0 0 0 0 0 0 -2.6109 3.2807 1.6963 C 0 0 0 0 0 0 -3.7503 4.1064 1.7539 C 0 0 0 0 0 0 -3.7680 5.3359 1.0708 C 0 0 0 0 0 0 -2.6443 5.7404 0.3274 C 0 0 0 0 0 0 -1.5039 4.9163 0.2676 C 0 0 0 0 0 0 -5.1651 6.3439 1.1410 Cl 0 0 0 0 0 0 -4.3591 -1.1087 0.7533 H 0 0 0 0 0 0 -3.3369 -0.1566 1.8394 H 0 0 0 0 0 0 -4.0644 0.6017 0.4213 H 0 0 0 0 0 0 -2.4532 1.0399 -1.2940 H 0 0 0 0 0 0 -0.4258 0.4410 -2.5506 H 0 0 0 0 0 0 -0.0151 -3.1397 -0.1431 H 0 0 0 0 0 0 -2.0317 -2.5247 1.0993 H 0 0 0 0 0 0 1.1995 -1.0995 -2.9809 H 0 0 0 0 0 0 3.7495 -1.3860 -2.5621 H 0 0 0 0 0 0 4.0835 -3.0798 -2.7605 H 0 0 0 0 0 0 3.8673 -2.0270 -4.9647 H 0 0 0 0 0 0 2.2865 -1.4038 -4.5825 H 0 0 0 0 0 0 3.0675 -4.3442 -4.8687 H 0 0 0 0 0 0 2.0343 -3.4367 -5.9449 H 0 0 0 0 0 0 0.7226 -4.8942 -4.3799 H 0 0 0 0 0 0 0.3059 -3.2128 -4.1922 H 0 0 0 0 0 0 2.2063 -4.8270 -2.4412 H 0 0 0 0 0 0 0.6156 -4.3187 -1.9737 H 0 0 0 0 0 0 3.6876 -0.0151 0.5734 H 0 0 0 0 0 0 2.5069 -0.1340 -0.6972 H 0 0 0 0 0 0 0.8120 -0.7163 1.2743 H 0 0 0 0 0 0 2.0264 -0.0067 2.3169 H 0 0 0 0 0 0 0.3975 3.2078 0.1655 H 0 0 0 0 0 0 -2.6407 2.3431 2.2293 H 0 0 0 0 0 0 -4.6132 3.7953 2.3239 H 0 0 0 0 0 0 -2.6593 6.6845 -0.1969 H 0 0 0 0 0 0 -0.6513 5.2444 -0.3086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00792652 > -4.18701 > 0.000104208 > 1 $$$$ ZINC00840980 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.4628 -0.2621 -0.2911 C 0 0 0 0 0 0 3.0282 0.1840 -0.1157 C 0 0 0 0 0 0 1.9786 -0.7493 -0.1049 C 0 0 0 0 0 0 0.6658 -0.2768 0.0586 C 0 0 0 0 0 0 0.4557 1.1082 0.2038 C 0 0 0 0 0 0 -0.8524 1.6033 0.3702 C 0 0 0 0 0 0 -1.0603 2.9847 0.5158 C 0 0 0 0 0 0 0.0347 3.8667 0.4941 C 0 0 0 0 0 0 1.3563 3.3797 0.3255 C 0 0 0 0 0 0 1.5764 1.9844 0.1790 C 0 0 0 0 0 0 2.8344 1.5069 0.0185 N 0 0 0 0 0 0 2.4661 4.2038 0.2971 O 0 0 0 0 0 0 2.2919 5.6111 0.3529 C 0 0 0 0 0 0 3.6357 6.3136 0.2104 C 0 0 0 0 0 0 4.3327 6.7757 1.3563 C 0 0 0 0 0 0 5.5890 7.3935 1.2188 C 0 0 0 0 0 0 6.1666 7.5467 -0.0530 C 0 0 0 0 0 0 5.4860 7.0876 -1.1974 C 0 0 0 0 0 0 4.2142 6.4724 -1.0770 C 0 0 0 0 0 0 3.3580 5.9081 -2.4773 Cl 0 0 0 0 0 0 6.3118 7.2928 -2.7841 S 0 0 0 0 0 0 5.4287 8.0634 -3.6705 O 0 0 0 0 0 0 7.6967 7.7335 -2.5578 O 0 0 0 0 0 0 6.3994 5.6909 -3.4105 N 0 0 2 0 0 0 7.2903 4.7011 -2.7921 C 0 0 0 0 0 0 7.9371 3.9559 -3.9634 C 0 0 0 0 0 0 6.9031 4.0969 -5.0745 C 0 0 1 0 0 0 6.0958 3.3776 -4.9229 H 0 0 0 0 0 0 6.3638 5.5084 -4.8616 C 0 0 0 0 0 0 7.4581 3.9210 -6.3602 O 0 0 0 0 0 0 3.6927 6.5985 2.9526 Cl 0 0 0 0 0 0 4.7126 -0.3076 -1.3508 H 0 0 0 0 0 0 5.1478 0.4344 0.1938 H 0 0 0 0 0 0 4.6186 -1.2482 0.1458 H 0 0 0 0 0 0 2.1734 -1.8063 -0.2196 H 0 0 0 0 0 0 -0.1638 -0.9680 0.0721 H 0 0 0 0 0 0 -1.6964 0.9290 0.3873 H 0 0 0 0 0 0 -2.0621 3.3716 0.6448 H 0 0 0 0 0 0 -0.1685 4.9193 0.6115 H 0 0 0 0 0 0 1.6242 5.9460 -0.4416 H 0 0 0 0 0 0 1.8051 5.8898 1.2864 H 0 0 0 0 0 0 6.1147 7.7431 2.0960 H 0 0 0 0 0 0 7.1351 8.0150 -0.1544 H 0 0 0 0 0 0 8.0389 5.1791 -2.1584 H 0 0 0 0 0 0 6.6953 4.0293 -2.1722 H 0 0 0 0 0 0 8.8630 4.4605 -4.2454 H 0 0 0 0 0 0 8.1746 2.9189 -3.7254 H 0 0 0 0 0 0 5.3538 5.6470 -5.2493 H 0 0 0 0 0 0 7.0125 6.2531 -5.3273 H 0 0 0 0 0 0 7.7144 3.0174 -6.4634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00840980 > 27_S_30_29_26_28 > 7.38183 > 0.000158315 > 1 > 24_R_21_29_25 > 27_S_30_29_26_28 $$$$ ZINC00844999 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.4521 8.4292 -2.6437 C 0 0 0 0 0 0 5.3570 8.2949 -1.7512 O 0 0 0 0 0 0 4.8664 7.0314 -1.4943 C 0 0 0 0 0 0 5.4023 5.8513 -2.0636 C 0 0 0 0 0 0 4.8507 4.5940 -1.7558 C 0 0 0 0 0 0 3.7551 4.4755 -0.8741 C 0 0 0 0 0 0 3.2259 5.6595 -0.3121 C 0 0 0 0 0 0 3.7657 6.9341 -0.6140 C 0 0 0 0 0 0 3.2765 8.1125 -0.0887 O 0 0 0 0 0 0 2.1061 8.0603 0.7141 C 0 0 0 0 0 0 3.1840 3.1517 -0.5397 C 0 0 0 0 0 0 3.9814 1.9864 -0.4943 C 0 0 0 0 0 0 3.3859 0.7814 -0.1809 C 0 0 0 0 0 0 2.0454 0.7733 0.0789 N 0 0 0 0 0 0 1.2969 1.9721 0.0309 C 0 0 0 0 0 0 1.8808 3.1378 -0.2917 N 0 0 0 0 0 0 0.0121 1.5974 0.3438 C 0 0 0 0 0 0 0.0645 0.2039 0.5770 C 0 0 0 0 0 0 1.2595 -0.3106 0.4048 N 0 0 0 0 0 0 -1.1247 2.5383 0.4663 C 0 0 0 0 0 0 -1.0058 3.6384 0.9983 O 0 0 0 0 0 0 -2.2622 2.0715 -0.0779 N 0 0 0 0 0 0 -3.5502 2.6761 -0.1294 C 0 0 0 0 0 0 -4.4680 2.1594 -1.0698 C 0 0 0 0 0 0 -5.7680 2.6921 -1.1677 C 0 0 0 0 0 0 -6.1653 3.7435 -0.3211 C 0 0 0 0 0 0 -5.2638 4.2606 0.6263 C 0 0 0 0 0 0 -3.9628 3.7274 0.7276 C 0 0 0 0 0 0 -5.6603 5.2768 1.4447 O 0 0 0 0 0 0 4.1641 -0.5254 -0.1095 C 0 0 0 0 0 0 3.6939 -1.4035 -0.9959 F 0 0 0 0 0 0 5.4511 -0.3122 -0.3952 F 0 0 0 0 0 0 4.1018 -1.0480 1.1153 F 0 0 0 0 0 0 6.7094 9.4841 -2.7386 H 0 0 0 0 0 0 7.3351 7.9072 -2.2729 H 0 0 0 0 0 0 6.2026 8.0604 -3.6394 H 0 0 0 0 0 0 6.2378 5.8840 -2.7452 H 0 0 0 0 0 0 5.2720 3.7137 -2.2168 H 0 0 0 0 0 0 2.3885 5.5619 0.3619 H 0 0 0 0 0 0 1.2663 7.6254 0.1702 H 0 0 0 0 0 0 2.2764 7.4941 1.6306 H 0 0 0 0 0 0 1.8227 9.0727 1.0014 H 0 0 0 0 0 0 5.0485 2.0323 -0.6850 H 0 0 0 0 0 0 -0.7521 -0.4385 0.8779 H 0 0 0 0 0 0 -2.1744 1.2017 -0.5747 H 0 0 0 0 0 0 -4.1832 1.3537 -1.7308 H 0 0 0 0 0 0 -6.4629 2.2959 -1.8934 H 0 0 0 0 0 0 -7.1622 4.1537 -0.3963 H 0 0 0 0 0 0 -3.2940 4.1295 1.4727 H 0 0 0 0 0 0 -4.9698 5.5947 2.0066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 M END > ZINC00844999 > -9.09986 > 7.9157e-05 > 1 $$$$ ZINC00849601 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.2256 5.3428 1.0906 C 0 0 0 0 0 0 -1.2280 4.4044 1.7323 C 0 0 0 0 0 0 -2.4401 4.1036 1.0871 C 0 0 0 0 0 0 -3.3875 3.2475 1.6847 C 0 0 0 0 0 0 -3.1177 2.6662 2.9583 C 0 0 0 0 0 0 -1.8899 2.9798 3.6062 C 0 0 0 0 0 0 -0.9596 3.8393 2.9902 C 0 0 0 0 0 0 -1.4723 2.3913 5.1788 Cl 0 0 0 0 0 0 -4.3167 1.6089 3.8320 S 0 0 0 0 0 0 -5.5394 1.3985 3.0437 O 0 0 0 0 0 0 -3.6338 0.4490 4.4201 O 0 0 0 0 0 0 -4.8086 2.6147 5.1360 N 0 0 1 0 0 0 -5.6378 3.6548 4.7389 N 0 0 0 0 0 0 -5.0990 4.9193 4.5433 C 0 0 0 0 0 0 -3.9178 5.3250 5.0623 C 0 0 0 0 0 0 -3.3312 6.6308 4.7244 C 0 0 0 0 0 0 -2.2936 7.0424 5.2368 O 0 0 0 0 0 0 -4.0109 7.4649 3.6407 C 0 0 0 0 0 0 -5.5382 7.2773 3.6623 C 0 0 2 0 0 0 -5.8927 7.6725 4.6164 H 0 0 0 0 0 0 -5.9362 5.7867 3.6132 C 0 0 0 0 0 0 -6.2102 8.0762 2.5544 C 0 0 0 0 0 0 -5.9222 7.8112 1.1983 C 0 0 0 0 0 0 -6.5483 8.5517 0.1768 C 0 0 0 0 0 0 -7.4752 9.5742 0.4969 C 0 0 0 0 0 0 -7.7560 9.8336 1.8524 C 0 0 0 0 0 0 -7.1320 9.0937 2.8750 C 0 0 0 0 0 0 -8.1332 10.3463 -0.4351 O 0 0 0 0 0 0 -7.8788 10.0988 -1.8098 C 0 0 0 0 0 0 -4.8488 3.0117 0.7916 Cl 0 0 0 0 0 0 0.7938 4.9929 1.2579 H 0 0 0 0 0 0 -0.3176 6.3422 1.5177 H 0 0 0 0 0 0 -0.3819 5.4153 0.0137 H 0 0 0 0 0 0 -2.6605 4.5403 0.1231 H 0 0 0 0 0 0 -0.0380 4.0755 3.5041 H 0 0 0 0 0 0 -5.2292 2.0313 5.8600 H 0 0 0 0 0 0 -6.4603 3.4222 4.1870 H 0 0 0 0 0 0 -3.3423 4.6892 5.7192 H 0 0 0 0 0 0 -3.7566 8.5150 3.7863 H 0 0 0 0 0 0 -3.5986 7.1656 2.6779 H 0 0 0 0 0 0 -5.7944 5.3982 2.6039 H 0 0 0 0 0 0 -6.9981 5.6780 3.8404 H 0 0 0 0 0 0 -5.2203 7.0351 0.9312 H 0 0 0 0 0 0 -6.3006 8.3147 -0.8462 H 0 0 0 0 0 0 -8.4609 10.6111 2.1082 H 0 0 0 0 0 0 -7.3688 9.3159 3.9053 H 0 0 0 0 0 0 -6.8301 10.2681 -2.0577 H 0 0 0 0 0 0 -8.1580 9.0822 -2.0901 H 0 0 0 0 0 0 -8.4745 10.7824 -2.4145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00849601 > 19_S_22_18_21_20 > 26.2136 > 0.000136398 > 1 > 12_R_9_13_36 > 19_S_22_18_21_20 $$$$ ZINC00849602 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1140 5.1131 1.1239 C 0 0 0 0 0 0 -1.1581 4.2607 1.8168 C 0 0 0 0 0 0 -2.3785 3.9694 1.1831 C 0 0 0 0 0 0 -3.3656 3.1980 1.8294 C 0 0 0 0 0 0 -3.1271 2.6899 3.1401 C 0 0 0 0 0 0 -1.8906 2.9939 3.7759 C 0 0 0 0 0 0 -0.9212 3.7702 3.1118 C 0 0 0 0 0 0 -1.5084 2.4970 5.3887 Cl 0 0 0 0 0 0 -4.3761 1.7453 4.0716 S 0 0 0 0 0 0 -5.5975 1.5256 3.2840 O 0 0 0 0 0 0 -3.7466 0.6053 4.7512 O 0 0 0 0 0 0 -4.8425 2.8611 5.2930 N 0 0 1 0 0 0 -5.6149 3.9068 4.8065 N 0 0 0 0 0 0 -5.0089 5.1243 4.5275 C 0 0 0 0 0 0 -3.8227 5.5139 5.0488 C 0 0 0 0 0 0 -3.1702 6.7673 4.6368 C 0 0 0 0 0 0 -2.0370 7.0722 4.9997 O 0 0 0 0 0 0 -3.9374 7.7075 3.7086 C 0 0 0 0 0 0 -4.8214 6.9132 2.7294 C 0 0 1 0 0 0 -4.1506 6.3102 2.1144 H 0 0 0 0 0 0 -5.7530 5.9393 3.4778 C 0 0 0 0 0 0 -5.5981 7.8230 1.7892 C 0 0 0 0 0 0 -6.4468 8.8301 2.2958 C 0 0 0 0 0 0 -7.1655 9.6661 1.4191 C 0 0 0 0 0 0 -7.0479 9.5054 0.0163 C 0 0 0 0 0 0 -6.2021 8.4950 -0.4810 C 0 0 0 0 0 0 -5.4827 7.6586 0.3936 C 0 0 0 0 0 0 -7.7118 10.2760 -0.9127 O 0 0 0 0 0 0 -8.5728 11.3012 -0.4398 C 0 0 0 0 0 0 -4.8351 2.9758 0.9466 Cl 0 0 0 0 0 0 0.8879 4.7244 1.3101 H 0 0 0 0 0 0 -0.1570 6.1376 1.4959 H 0 0 0 0 0 0 -0.2699 5.1343 0.0447 H 0 0 0 0 0 0 -2.5756 4.3517 0.1913 H 0 0 0 0 0 0 0.0061 4.0029 3.6170 H 0 0 0 0 0 0 -5.3035 2.3490 6.0457 H 0 0 0 0 0 0 -6.4322 3.6708 4.2481 H 0 0 0 0 0 0 -3.2973 4.9063 5.7712 H 0 0 0 0 0 0 -3.2268 8.3269 3.1611 H 0 0 0 0 0 0 -4.5388 8.3752 4.3243 H 0 0 0 0 0 0 -6.2562 5.2847 2.7636 H 0 0 0 0 0 0 -6.5348 6.4995 3.9928 H 0 0 0 0 0 0 -6.5552 8.9675 3.3615 H 0 0 0 0 0 0 -7.8021 10.4237 1.8490 H 0 0 0 0 0 0 -6.1074 8.3614 -1.5487 H 0 0 0 0 0 0 -4.8455 6.8898 -0.0184 H 0 0 0 0 0 0 -9.0194 11.8163 -1.2902 H 0 0 0 0 0 0 -9.3858 10.8928 0.1619 H 0 0 0 0 0 0 -8.0263 12.0426 0.1446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00849602 > 19_R_22_18_21_20 > 25.6205 > 7.74985e-05 > 1 > 12_R_9_13_36 > 19_R_22_18_21_20 $$$$ ZINC00850173 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.5003 0.3983 -0.0501 C 0 0 0 0 0 0 -6.4570 0.9731 -1.0109 C 0 0 0 0 0 0 -5.2655 0.2180 -0.8902 O 0 0 0 0 0 0 -4.2674 0.3969 -1.7750 C 0 0 0 0 0 0 -4.2938 1.2482 -2.6653 O 0 0 0 0 0 0 -3.1347 -0.5481 -1.5545 C 0 0 0 0 0 0 -3.3570 -1.8671 -1.3117 C 0 0 0 0 0 0 -2.3155 -2.7136 -1.0241 O 0 0 0 0 0 0 -1.0889 -2.2247 -0.6606 C 0 0 0 0 0 0 -0.7455 -0.9225 -0.8598 C 0 0 0 0 0 0 -1.7130 0.0431 -1.5761 C 0 0 2 0 0 0 -1.6359 1.4944 -1.0954 C 0 0 0 0 0 0 -1.9217 2.0058 0.1849 C 0 0 0 0 0 0 -1.7797 3.3956 0.3927 C 0 0 0 0 0 0 -1.3615 4.2453 -0.6604 C 0 0 0 0 0 0 -1.0770 3.7209 -1.9416 C 0 0 0 0 0 0 -1.2260 2.3361 -2.1219 C 0 0 0 0 0 0 -1.0102 1.5768 -3.2690 N 0 0 0 0 0 0 -1.2615 0.2834 -3.0377 C 0 0 0 0 0 0 -1.1592 -0.6092 -3.8759 O 0 0 0 0 0 0 -2.1787 4.1759 2.2109 Br 0 0 0 0 0 0 0.5797 -0.3656 -0.4249 C 0 0 0 0 0 0 1.1815 0.5331 -1.0163 O 0 0 0 0 0 0 1.0679 -0.9474 0.6934 O 0 0 0 0 0 0 2.2984 -0.4965 1.2340 C 0 0 0 0 0 0 2.6205 -1.3080 2.4914 C 0 0 0 0 0 0 -0.3184 -3.2291 -0.1033 N 0 0 0 0 0 0 -4.6527 -2.5666 -1.4189 C 0 0 0 0 0 0 -5.1272 -3.3041 -0.3152 C 0 0 0 0 0 0 -6.3637 -3.9744 -0.3941 C 0 0 0 0 0 0 -7.1227 -3.9163 -1.5795 C 0 0 0 0 0 0 -6.6428 -3.1931 -2.6891 C 0 0 0 0 0 0 -5.4067 -2.5223 -2.6121 C 0 0 0 0 0 0 -7.7071 -0.6473 -0.2820 H 0 0 0 0 0 0 -7.1536 0.4511 0.9820 H 0 0 0 0 0 0 -8.4378 0.9497 -0.1189 H 0 0 0 0 0 0 -6.2556 2.0200 -0.7801 H 0 0 0 0 0 0 -6.8299 0.9257 -2.0354 H 0 0 0 0 0 0 -2.2420 1.3583 0.9877 H 0 0 0 0 0 0 -1.2596 5.3048 -0.4786 H 0 0 0 0 0 0 -0.7568 4.3642 -2.7480 H 0 0 0 0 0 0 -0.7072 1.9541 -4.1519 H 0 0 0 0 0 0 3.0934 -0.6127 0.4957 H 0 0 0 0 0 0 2.2288 0.5647 1.4778 H 0 0 0 0 0 0 1.8394 -1.1915 3.2431 H 0 0 0 0 0 0 2.7128 -2.3695 2.2616 H 0 0 0 0 0 0 3.5609 -0.9787 2.9332 H 0 0 0 0 0 0 0.5739 -3.0302 0.3301 H 0 0 0 0 0 0 -0.6698 -4.1710 -0.0053 H 0 0 0 0 0 0 -4.5449 -3.3492 0.5938 H 0 0 0 0 0 0 -6.7286 -4.5347 0.4545 H 0 0 0 0 0 0 -8.0701 -4.4323 -1.6403 H 0 0 0 0 0 0 -7.2200 -3.1557 -3.6017 H 0 0 0 0 0 0 -5.0384 -1.9755 -3.4689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC00850173 > 11_S_19_10_6_12 > 20.5047 > 0.000121534 > 1 > 11_S_19_10_6_12 $$$$ ZINC00852520 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.9635 -9.8321 -3.7875 C 0 0 0 0 0 0 1.3010 -8.4678 -3.6853 C 0 0 0 0 0 0 0.7677 -7.5272 -4.5947 C 0 0 0 0 0 0 -0.0879 -7.9764 -5.6280 C 0 0 0 0 0 0 -0.4242 -9.3392 -5.7293 C 0 0 0 0 0 0 0.0966 -10.2668 -4.8083 C 0 0 0 0 0 0 -1.6574 -9.9601 -7.2015 Br 0 0 0 0 0 0 1.1506 -6.0803 -4.4810 C 0 0 0 0 0 0 2.2607 -5.7654 -4.0594 O 0 0 0 0 0 0 0.1666 -5.2168 -4.7863 N 0 0 0 0 0 0 0.1828 -3.7956 -4.8091 C 0 0 0 0 0 0 -1.0675 -3.1388 -4.8589 C 0 0 0 0 0 0 -1.1352 -1.7319 -4.9002 C 0 0 0 0 0 0 0.0512 -0.9759 -4.8983 C 0 0 0 0 0 0 1.3043 -1.6152 -4.8615 C 0 0 0 0 0 0 1.3715 -3.0222 -4.8191 C 0 0 0 0 0 0 -0.0512 0.8145 -4.9553 S 0 0 0 0 0 0 -1.0990 1.1953 -5.9137 O 0 0 0 0 0 0 1.3012 1.3781 -5.0761 O 0 0 0 0 0 0 -0.6490 1.2518 -3.4149 N 0 0 0 0 0 0 -0.0678 0.8928 -2.2046 C 0 0 0 0 0 0 0.6685 -0.0825 -2.0797 O 0 0 0 0 0 0 -0.4048 1.8194 -1.0252 C 0 0 0 0 0 0 -0.0372 1.1910 0.3386 C 0 0 0 0 0 0 -0.3785 2.1329 1.5060 C 0 0 0 0 0 0 0.3061 3.4979 1.3347 C 0 0 0 0 0 0 -0.0527 4.1356 -0.0167 C 0 0 0 0 0 0 0.2836 3.1935 -1.1860 C 0 0 0 0 0 0 1.3733 -10.5443 -3.0857 H 0 0 0 0 0 0 1.9744 -8.1388 -2.9046 H 0 0 0 0 0 0 -0.4834 -7.2898 -6.3619 H 0 0 0 0 0 0 -0.1641 -11.3117 -4.8928 H 0 0 0 0 0 0 -0.7165 -5.6528 -4.9929 H 0 0 0 0 0 0 -1.9874 -3.7053 -4.8613 H 0 0 0 0 0 0 -2.0877 -1.2240 -4.9380 H 0 0 0 0 0 0 2.2081 -1.0233 -4.8580 H 0 0 0 0 0 0 2.3489 -3.4809 -4.7978 H 0 0 0 0 0 0 -1.1874 2.1087 -3.4862 H 0 0 0 0 0 0 -1.4851 1.9693 -1.0389 H 0 0 0 0 0 0 -0.5582 0.2409 0.4668 H 0 0 0 0 0 0 1.0289 0.9575 0.3643 H 0 0 0 0 0 0 -1.4592 2.2683 1.5673 H 0 0 0 0 0 0 -0.0717 1.6800 2.4498 H 0 0 0 0 0 0 1.3881 3.3760 1.4064 H 0 0 0 0 0 0 0.0184 4.1639 2.1493 H 0 0 0 0 0 0 0.4824 5.0791 -0.1342 H 0 0 0 0 0 0 -1.1154 4.3815 -0.0349 H 0 0 0 0 0 0 1.3653 3.0561 -1.2413 H 0 0 0 0 0 0 -0.0089 3.6647 -2.1253 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00852520 > -16.9668 > 0.000112882 > 1 $$$$ ZINC00857667 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.2972 2.3832 1.6856 C 0 0 0 0 0 0 -6.1022 1.3649 0.6693 N 0 0 0 0 0 0 -7.0254 0.7195 -0.1387 C 0 0 0 0 0 0 -6.3330 -0.1716 -0.9149 C 0 0 0 0 0 0 -4.9641 0.0075 -0.5421 C 0 0 0 0 0 0 -4.8429 0.9336 0.4121 N 0 0 0 0 0 0 -3.8224 -0.7615 -1.1517 C 0 0 0 0 0 0 -3.9683 -1.5102 -2.1158 O 0 0 0 0 0 0 -2.6625 -0.5271 -0.5220 N 0 0 0 0 0 0 -1.3542 -1.0277 -0.7490 C 0 0 0 0 0 0 -1.0306 -1.9843 -1.7416 C 0 0 0 0 0 0 0.2967 -2.4251 -1.8933 C 0 0 0 0 0 0 1.3066 -1.9169 -1.0576 C 0 0 0 0 0 0 0.9908 -0.9674 -0.0679 C 0 0 0 0 0 0 -0.3426 -0.5152 0.0952 C 0 0 0 0 0 0 -0.7295 0.4117 1.0431 O 0 0 0 0 0 0 0.2633 0.9477 1.9053 C 0 0 0 0 0 0 -7.0914 -1.4733 -2.2757 Br 0 0 0 0 0 0 -8.5000 0.9255 -0.1046 C 0 0 0 0 0 0 -9.0291 1.4241 0.8886 O 0 0 0 0 0 0 -9.1669 0.6185 -1.2288 N 0 0 0 0 0 0 -10.5480 0.7050 -1.5489 C 0 0 0 0 0 0 -11.5599 1.1072 -0.6433 C 0 0 0 0 0 0 -12.9034 1.1516 -1.0585 C 0 0 0 0 0 0 -13.2459 0.7951 -2.3748 C 0 0 0 0 0 0 -12.2452 0.3921 -3.2785 C 0 0 0 0 0 0 -10.8888 0.3427 -2.8718 C 0 0 0 0 0 0 -9.8516 -0.0382 -3.6995 O 0 0 0 0 0 0 -10.1671 -0.5305 -4.9932 C 0 0 0 0 0 0 -6.8756 3.2108 1.2743 H 0 0 0 0 0 0 -6.8384 1.9579 2.5312 H 0 0 0 0 0 0 -5.3380 2.7657 2.0369 H 0 0 0 0 0 0 -2.7470 0.1383 0.2370 H 0 0 0 0 0 0 -1.7793 -2.3981 -2.3994 H 0 0 0 0 0 0 0.5370 -3.1550 -2.6528 H 0 0 0 0 0 0 2.3256 -2.2565 -1.1753 H 0 0 0 0 0 0 1.7925 -0.6017 0.5545 H 0 0 0 0 0 0 1.0318 1.4821 1.3452 H 0 0 0 0 0 0 -0.2003 1.6594 2.5884 H 0 0 0 0 0 0 0.7302 0.1684 2.5091 H 0 0 0 0 0 0 -8.6075 0.2293 -1.9778 H 0 0 0 0 0 0 -11.3387 1.3833 0.3758 H 0 0 0 0 0 0 -13.6712 1.4592 -0.3632 H 0 0 0 0 0 0 -14.2782 0.8302 -2.6920 H 0 0 0 0 0 0 -12.5447 0.1276 -4.2807 H 0 0 0 0 0 0 -9.2494 -0.8446 -5.4906 H 0 0 0 0 0 0 -10.8264 -1.3981 -4.9409 H 0 0 0 0 0 0 -10.6298 0.2402 -5.6109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00857667 > 26.7674 > 8.61207e-05 > 1 $$$$ ZINC00861973 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.1443 -0.5163 -0.4123 C 0 0 0 0 0 0 -2.4079 0.9589 -0.1601 C 0 0 0 0 0 0 -3.7417 1.4152 -0.0919 C 0 0 0 0 0 0 -4.0197 2.7745 0.1394 C 0 0 0 0 0 0 -2.9640 3.6865 0.3093 C 0 0 0 0 0 0 -1.6308 3.2409 0.2438 C 0 0 0 0 0 0 -1.3392 1.8771 -0.0030 C 0 0 0 0 0 0 -0.0091 1.3771 -0.0512 N 0 0 0 0 0 0 1.1298 2.0273 -0.3428 C 0 0 0 0 0 0 1.1919 3.2084 -0.6815 O 0 0 0 0 0 0 2.4198 1.1849 -0.2920 C 0 0 1 0 0 0 2.2365 0.2417 0.2243 H 0 0 0 0 0 0 2.9468 0.9174 -1.7107 C 0 0 0 0 0 0 4.4556 0.8418 -1.5510 C 0 0 2 0 0 0 4.7370 -0.1816 -1.2964 H 0 0 0 0 0 0 4.7723 1.7614 -0.3710 C 0 0 0 0 0 0 3.5320 1.8527 0.3997 N 0 0 0 0 0 0 3.4205 2.4658 1.6478 C 0 0 0 0 0 0 2.4314 2.4397 2.3792 O 0 0 0 0 0 0 4.5715 3.0722 1.9674 O 0 0 0 0 0 0 4.6605 3.7886 3.1865 C 0 0 0 0 0 0 6.0206 4.4357 3.3612 C 0 0 0 0 0 0 6.7025 4.3308 4.5914 C 0 0 0 0 0 0 7.9599 4.9443 4.7581 C 0 0 0 0 0 0 8.5370 5.6688 3.6969 C 0 0 0 0 0 0 7.8558 5.7816 2.4693 C 0 0 0 0 0 0 6.5987 5.1681 2.3027 C 0 0 0 0 0 0 5.1106 1.2332 -2.7371 O 0 0 0 0 0 0 -6.0472 3.4498 0.2404 I 0 0 0 0 0 0 -1.6400 -0.9657 0.4434 H 0 0 0 0 0 0 -3.0730 -1.0633 -0.5776 H 0 0 0 0 0 0 -1.5211 -0.6471 -1.2975 H 0 0 0 0 0 0 -4.5643 0.7266 -0.2163 H 0 0 0 0 0 0 -3.1754 4.7292 0.4942 H 0 0 0 0 0 0 -0.8426 3.9635 0.3962 H 0 0 0 0 0 0 0.0893 0.3931 0.1295 H 0 0 0 0 0 0 2.5273 0.0141 -2.1537 H 0 0 0 0 0 0 2.6961 1.7492 -2.3737 H 0 0 0 0 0 0 5.6018 1.3805 0.2271 H 0 0 0 0 0 0 5.0315 2.7653 -0.7132 H 0 0 0 0 0 0 3.8966 4.5672 3.2127 H 0 0 0 0 0 0 4.4657 3.1137 4.0214 H 0 0 0 0 0 0 6.2640 3.7791 5.4104 H 0 0 0 0 0 0 8.4813 4.8609 5.7008 H 0 0 0 0 0 0 9.5008 6.1404 3.8252 H 0 0 0 0 0 0 8.2959 6.3402 1.6557 H 0 0 0 0 0 0 6.0764 5.2583 1.3606 H 0 0 0 0 0 0 6.0454 1.2190 -2.5948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00861973 > 11_R_17_9_13_12 > 14_R_28_16_13_15 > -22.5622 > 5.35931e-05 > 1 > 11_R_17_9_13_12 > 14_R_28_16_13_15 $$$$ ZINC00861974 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.5655 10.8963 0.4000 C 0 0 0 0 0 0 -2.6436 11.5600 -0.4402 C 0 0 0 0 0 0 -3.6152 12.3589 0.1998 C 0 0 0 0 0 0 -4.6289 12.9851 -0.5474 C 0 0 0 0 0 0 -4.6747 12.8195 -1.9422 C 0 0 0 0 0 0 -3.7102 12.0250 -2.5894 C 0 0 0 0 0 0 -2.6930 11.3784 -1.8454 C 0 0 0 0 0 0 -1.6845 10.5870 -2.4609 N 0 0 0 0 0 0 -1.7135 9.9346 -3.6352 C 0 0 0 0 0 0 -2.7071 9.8551 -4.3562 O 0 0 0 0 0 0 -0.4126 9.2046 -4.0263 C 0 0 2 0 0 0 0.4391 9.8487 -3.8003 H 0 0 0 0 0 0 -0.3746 8.8010 -5.5092 C 0 0 0 0 0 0 -1.0114 7.4183 -5.5382 C 0 0 2 0 0 0 -2.0971 7.5158 -5.6034 H 0 0 0 0 0 0 -0.6151 6.7963 -4.1951 C 0 0 0 0 0 0 -0.3085 7.9270 -3.3167 N 0 0 0 0 0 0 0.0621 7.8362 -1.9811 C 0 0 0 0 0 0 0.3324 8.7941 -1.2553 O 0 0 0 0 0 0 0.0723 6.5588 -1.5862 O 0 0 0 0 0 0 0.4203 6.2498 -0.2478 C 0 0 0 0 0 0 0.3100 4.7645 0.0363 C 0 0 0 0 0 0 1.3419 4.0981 0.7296 C 0 0 0 0 0 0 1.2331 2.7212 1.0077 C 0 0 0 0 0 0 0.0901 2.0075 0.5980 C 0 0 0 0 0 0 -0.9453 2.6709 -0.0885 C 0 0 0 0 0 0 -0.8367 4.0476 -0.3666 C 0 0 0 0 0 0 -0.5222 6.6682 -6.6289 O 0 0 0 0 0 0 -6.0943 14.1928 0.4379 I 0 0 0 0 0 0 -0.5727 11.1914 0.0592 H 0 0 0 0 0 0 -1.6511 11.1726 1.4511 H 0 0 0 0 0 0 -1.6487 9.8113 0.3330 H 0 0 0 0 0 0 -3.5914 12.4982 1.2705 H 0 0 0 0 0 0 -5.4490 13.3046 -2.5179 H 0 0 0 0 0 0 -3.7657 11.9296 -3.6636 H 0 0 0 0 0 0 -0.8581 10.4104 -1.9036 H 0 0 0 0 0 0 -0.8738 9.5080 -6.1738 H 0 0 0 0 0 0 0.6658 8.7395 -5.8315 H 0 0 0 0 0 0 0.2810 6.1804 -4.2924 H 0 0 0 0 0 0 -1.4142 6.1737 -3.7897 H 0 0 0 0 0 0 -0.2378 6.7849 0.4386 H 0 0 0 0 0 0 1.4391 6.5865 -0.0504 H 0 0 0 0 0 0 2.2210 4.6393 1.0485 H 0 0 0 0 0 0 2.0264 2.2120 1.5360 H 0 0 0 0 0 0 0.0069 0.9513 0.8114 H 0 0 0 0 0 0 -1.8233 2.1240 -0.4012 H 0 0 0 0 0 0 -1.6337 4.5536 -0.8924 H 0 0 0 0 0 0 -1.0212 5.8678 -6.6964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00861974 > 11_S_17_9_13_12 > 14_R_28_16_13_15 > -29.7683 > 8.06177e-05 > 1 > 11_S_17_9_13_12 > 14_R_28_16_13_15 $$$$ ZINC00861975 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.9800 1.4972 0.4955 C 0 0 0 0 0 0 6.0562 0.1457 1.1856 C 0 0 0 0 0 0 7.2535 -0.2250 1.8343 C 0 0 0 0 0 0 7.3571 -1.4673 2.4854 C 0 0 0 0 0 0 6.2635 -2.3500 2.4881 C 0 0 0 0 0 0 5.0655 -1.9894 1.8438 C 0 0 0 0 0 0 4.9453 -0.7351 1.1967 C 0 0 0 0 0 0 3.7625 -0.3405 0.5128 N 0 0 0 0 0 0 2.4963 -0.7508 0.6969 C 0 0 0 0 0 0 2.1418 -1.5147 1.5937 O 0 0 0 0 0 0 1.4520 -0.1474 -0.2641 C 0 0 1 0 0 0 1.8626 -0.1369 -1.2755 H 0 0 0 0 0 0 0.1185 -0.9123 -0.2570 C 0 0 0 0 0 0 -0.6922 -0.2428 0.8442 C 0 0 1 0 0 0 -0.4420 -0.6910 1.8080 H 0 0 0 0 0 0 -0.2374 1.2199 0.8062 C 0 0 0 0 0 0 1.0793 1.2027 0.1659 N 0 0 0 0 0 0 1.8899 2.3106 -0.0463 C 0 0 0 0 0 0 2.9902 2.2865 -0.5998 O 0 0 0 0 0 0 1.3135 3.4112 0.4478 O 0 0 0 0 0 0 1.9848 4.6543 0.3378 C 0 0 0 0 0 0 1.2160 5.7734 1.0126 C 0 0 0 0 0 0 1.0431 7.0096 0.3556 C 0 0 0 0 0 0 0.3423 8.0553 0.9883 C 0 0 0 0 0 0 -0.1835 7.8701 2.2817 C 0 0 0 0 0 0 -0.0072 6.6395 2.9436 C 0 0 0 0 0 0 0.6935 5.5938 2.3110 C 0 0 0 0 0 0 -2.0747 -0.3695 0.5910 O 0 0 0 0 0 0 9.1790 -2.0141 3.4643 I 0 0 0 0 0 0 5.2235 2.1220 0.9710 H 0 0 0 0 0 0 6.9310 2.0274 0.5484 H 0 0 0 0 0 0 5.7234 1.3802 -0.5578 H 0 0 0 0 0 0 8.1035 0.4412 1.8382 H 0 0 0 0 0 0 6.3436 -3.3067 2.9826 H 0 0 0 0 0 0 4.2491 -2.6961 1.8526 H 0 0 0 0 0 0 3.8647 0.4212 -0.1459 H 0 0 0 0 0 0 0.2254 -1.9878 -0.1061 H 0 0 0 0 0 0 -0.3736 -0.7722 -1.2204 H 0 0 0 0 0 0 -0.9099 1.8286 0.1987 H 0 0 0 0 0 0 -0.1955 1.6534 1.8066 H 0 0 0 0 0 0 2.9717 4.5838 0.7978 H 0 0 0 0 0 0 2.1336 4.8947 -0.7160 H 0 0 0 0 0 0 1.4451 7.1597 -0.6361 H 0 0 0 0 0 0 0.2082 9.0004 0.4817 H 0 0 0 0 0 0 -0.7211 8.6723 2.7668 H 0 0 0 0 0 0 -0.4087 6.4977 3.9367 H 0 0 0 0 0 0 0.8281 4.6514 2.8224 H 0 0 0 0 0 0 -2.5523 -0.0583 1.3455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00861975 > 11_R_17_9_13_12 > 14_S_28_16_13_15 > -29.7683 > 0.000119619 > 1 > 11_R_17_9_13_12 > 14_S_28_16_13_15 $$$$ ZINC00861976 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.5012 3.6139 -0.6203 C 0 0 0 0 0 0 1.1967 2.1636 -0.2842 C 0 0 0 0 0 0 -0.1481 1.7373 -0.2415 C 0 0 0 0 0 0 -0.4637 0.4015 0.0657 C 0 0 0 0 0 0 0.5650 -0.5167 0.3376 C 0 0 0 0 0 0 1.9089 -0.1010 0.2983 C 0 0 0 0 0 0 2.2387 1.2381 -0.0242 C 0 0 0 0 0 0 3.5799 1.7092 -0.0498 N 0 0 0 0 0 0 4.7156 1.0204 -0.2517 C 0 0 0 0 0 0 4.7662 -0.1813 -0.5104 O 0 0 0 0 0 0 6.0200 1.8404 -0.2026 C 0 0 2 0 0 0 5.8362 2.8187 0.2437 H 0 0 0 0 0 0 6.6086 2.0046 -1.6127 C 0 0 0 0 0 0 8.1111 2.0627 -1.3963 C 0 0 1 0 0 0 8.4037 3.0952 -1.1971 H 0 0 0 0 0 0 8.3611 1.2167 -0.1472 C 0 0 0 0 0 0 7.0894 1.1990 0.5761 N 0 0 0 0 0 0 6.9155 0.6712 1.8557 C 0 0 0 0 0 0 5.8987 0.7634 2.5425 O 0 0 0 0 0 0 8.0397 0.0659 2.2609 O 0 0 0 0 0 0 8.0650 -0.5705 3.5265 C 0 0 0 0 0 0 9.4032 -1.2298 3.7984 C 0 0 0 0 0 0 10.0072 -2.0406 2.8142 C 0 0 0 0 0 0 11.2435 -2.6649 3.0717 C 0 0 0 0 0 0 11.8776 -2.4844 4.3164 C 0 0 0 0 0 0 11.2742 -1.6813 5.3038 C 0 0 0 0 0 0 10.0377 -1.0569 5.0462 C 0 0 0 0 0 0 8.8045 1.5824 -2.5267 O 0 0 0 0 0 0 -2.5073 -0.2282 0.1267 I 0 0 0 0 0 0 1.9803 4.1091 0.2245 H 0 0 0 0 0 0 2.1618 3.6749 -1.4858 H 0 0 0 0 0 0 0.5916 4.1660 -0.8587 H 0 0 0 0 0 0 -0.9504 2.4314 -0.4439 H 0 0 0 0 0 0 0.3244 -1.5409 0.5808 H 0 0 0 0 0 0 2.6749 -0.8265 0.5293 H 0 0 0 0 0 0 3.6917 2.7010 0.0706 H 0 0 0 0 0 0 6.3671 1.1359 -2.2302 H 0 0 0 0 0 0 6.2262 2.8845 -2.1301 H 0 0 0 0 0 0 9.1740 1.6207 0.4585 H 0 0 0 0 0 0 8.6125 0.1879 -0.4128 H 0 0 0 0 0 0 7.8513 0.1611 4.3071 H 0 0 0 0 0 0 7.2844 -1.3315 3.5716 H 0 0 0 0 0 0 9.5210 -2.1828 1.8594 H 0 0 0 0 0 0 11.7037 -3.2837 2.3149 H 0 0 0 0 0 0 12.8254 -2.9642 4.5144 H 0 0 0 0 0 0 11.7593 -1.5459 6.2597 H 0 0 0 0 0 0 9.5786 -0.4447 5.8090 H 0 0 0 0 0 0 9.7329 1.5886 -2.3473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00861976 > 11_S_17_9_13_12 > 14_S_28_16_13_15 > -22.5622 > 9.31774e-05 > 1 > 11_S_17_9_13_12 > 14_S_28_16_13_15 $$$$ ZINC00866108 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.6323 11.4377 -6.6875 C 0 0 0 0 0 0 -3.1182 11.2157 -6.6157 C 0 0 1 0 0 0 -2.6379 12.1242 -6.2480 H 0 0 0 0 0 0 -2.7740 10.0801 -5.6632 C 0 0 0 0 0 0 -2.5722 10.3488 -4.2939 C 0 0 0 0 0 0 -2.2642 9.3069 -3.3975 C 0 0 0 0 0 0 -2.1561 7.9734 -3.8614 C 0 0 0 0 0 0 -2.3583 7.7085 -5.2324 C 0 0 0 0 0 0 -2.6672 8.7518 -6.1260 C 0 0 0 0 0 0 -1.8458 6.8648 -3.0291 N 0 0 0 0 0 0 -1.6723 6.7853 -1.7022 C 0 0 0 0 0 0 -1.7480 7.7141 -0.8976 O 0 0 0 0 0 0 -1.3588 5.3893 -1.2535 C 0 0 0 0 0 0 -1.0777 5.1032 0.1129 C 0 0 0 0 0 0 -0.8603 3.7593 0.1161 C 0 0 0 0 0 0 -0.9755 3.3021 -1.1813 N 0 0 0 0 0 0 -1.3233 4.3029 -2.0206 N 0 0 0 0 0 0 -0.8733 1.9118 -1.6223 C 0 0 2 0 0 0 -1.8942 1.5601 -1.7718 H 0 0 0 0 0 0 -0.2371 1.0669 -0.4934 C 0 0 0 0 0 0 -0.7774 1.4366 0.9011 C 0 0 1 0 0 0 -0.1627 0.9208 1.6410 H 0 0 0 0 0 0 -0.5931 2.8630 1.1454 N 0 0 0 0 0 0 -2.2022 0.9232 1.1029 C 0 0 0 0 0 0 -3.3278 1.7783 1.0821 C 0 0 0 0 0 0 -4.6259 1.2605 1.2590 C 0 0 0 0 0 0 -4.8246 -0.1268 1.4625 C 0 0 0 0 0 0 -3.7006 -0.9742 1.4850 C 0 0 0 0 0 0 -2.4031 -0.4574 1.3075 C 0 0 0 0 0 0 -6.0557 -0.7178 1.6429 O 0 0 0 0 0 0 -7.2068 0.1133 1.6208 C 0 0 0 0 0 0 -0.0997 1.7355 -2.9473 C 0 0 0 0 0 0 -0.0018 0.4340 -3.2242 F 0 0 0 0 0 0 -0.7280 2.3134 -3.9720 F 0 0 0 0 0 0 1.1331 2.2369 -2.8507 F 0 0 0 0 0 0 -2.6454 10.9889 -7.9275 O 0 0 0 0 0 0 -4.8864 12.2727 -7.3403 H 0 0 0 0 0 0 -5.1422 10.5497 -7.0629 H 0 0 0 0 0 0 -5.0397 11.6567 -5.7000 H 0 0 0 0 0 0 -2.6527 11.3595 -3.9220 H 0 0 0 0 0 0 -2.1137 9.5621 -2.3598 H 0 0 0 0 0 0 -2.2789 6.7013 -5.6152 H 0 0 0 0 0 0 -2.8195 8.5334 -7.1734 H 0 0 0 0 0 0 -1.7416 5.9625 -3.4739 H 0 0 0 0 0 0 -1.0598 5.7925 0.9438 H 0 0 0 0 0 0 -0.3680 0.0031 -0.6929 H 0 0 0 0 0 0 0.8399 1.2394 -0.4981 H 0 0 0 0 0 0 -0.5840 3.1659 2.1090 H 0 0 0 0 0 0 -3.2160 2.8405 0.9289 H 0 0 0 0 0 0 -5.4539 1.9520 1.2341 H 0 0 0 0 0 0 -3.8393 -2.0342 1.6402 H 0 0 0 0 0 0 -1.5593 -1.1316 1.3287 H 0 0 0 0 0 0 -8.0954 -0.4988 1.7746 H 0 0 0 0 0 0 -7.1769 0.8568 2.4184 H 0 0 0 0 0 0 -7.3162 0.6173 0.6596 H 0 0 0 0 0 0 -2.7884 11.7677 -8.4422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 36 56 1 0 0 0 M END > ZINC00866108 > 2_S_36_4_1_3 > 18_R_16_32_20_19 > 21_R_23_24_20_22 > -8.4032 > 7.03224e-05 > 1 > 2_S_36_4_1_3 > 18_R_16_32_20_19 > 21_R_23_24_20_22 $$$$ ZINC00871256 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.7027 6.8209 0.6944 C 0 0 0 0 0 0 -2.7677 5.7645 0.5108 C 0 0 0 0 0 0 -4.1961 5.9714 0.6555 C 0 0 0 0 0 0 -4.9322 4.8045 0.4989 C 0 0 0 0 0 0 -3.8785 3.4708 0.0883 S 0 0 0 0 0 0 -2.4541 4.4613 0.1904 C 0 0 0 0 0 0 -1.1688 3.7874 -0.1215 C 0 0 0 0 0 0 -0.2634 4.4170 -0.6640 O 0 0 0 0 0 0 -1.0705 2.5024 0.2667 N 0 0 0 0 0 0 0.0056 1.5873 0.1103 C 0 0 0 0 0 0 1.3460 1.9806 -0.1263 C 0 0 0 0 0 0 2.3594 1.0103 -0.2515 C 0 0 0 0 0 0 2.0483 -0.3562 -0.1349 C 0 0 0 0 0 0 0.7221 -0.7542 0.1109 C 0 0 0 0 0 0 -0.2938 0.2133 0.2369 C 0 0 0 0 0 0 3.0235 -1.2866 -0.2541 F 0 0 0 0 0 0 -6.2856 4.6765 0.6155 N 0 0 0 0 0 0 -7.0659 3.5827 0.5823 C 0 0 0 0 0 0 -6.6798 2.4422 0.3331 O 0 0 0 0 0 0 -8.5263 3.8598 0.7959 C 0 0 0 0 0 0 -8.9571 4.8934 1.6774 C 0 0 0 0 0 0 -10.3333 5.1432 1.8857 C 0 0 0 0 0 0 -11.2561 4.3350 1.2047 C 0 0 0 0 0 0 -10.8474 3.3238 0.3612 C 0 0 0 0 0 0 -9.4885 3.0544 0.1370 C 0 0 0 0 0 0 -11.9337 2.6984 -0.1581 O 0 0 0 0 0 0 -13.0505 3.3494 0.3910 C 0 0 0 0 0 0 -12.6117 4.3772 1.2422 O 0 0 0 0 0 0 -4.8581 7.2608 0.9472 C 0 0 0 0 0 0 -6.0133 7.3667 1.3712 O 0 0 0 0 0 0 -4.1093 8.3404 0.6690 O 0 0 0 0 0 0 -4.6380 9.6388 0.8803 C 0 0 0 0 0 0 -0.7141 6.3961 0.8646 H 0 0 0 0 0 0 -1.6294 7.4635 -0.1833 H 0 0 0 0 0 0 -1.9024 7.4510 1.5606 H 0 0 0 0 0 0 -1.9161 2.1216 0.6611 H 0 0 0 0 0 0 1.6246 3.0202 -0.2092 H 0 0 0 0 0 0 3.3793 1.3134 -0.4353 H 0 0 0 0 0 0 0.4883 -1.8045 0.2022 H 0 0 0 0 0 0 -1.3062 -0.1138 0.4242 H 0 0 0 0 0 0 -6.7850 5.5350 0.8062 H 0 0 0 0 0 0 -8.2382 5.4988 2.2113 H 0 0 0 0 0 0 -10.6690 5.9248 2.5511 H 0 0 0 0 0 0 -9.1880 2.2527 -0.5227 H 0 0 0 0 0 0 -13.6474 2.6343 0.9583 H 0 0 0 0 0 0 -13.6583 3.7714 -0.4102 H 0 0 0 0 0 0 -4.9018 9.7858 1.9284 H 0 0 0 0 0 0 -3.8976 10.3902 0.6067 H 0 0 0 0 0 0 -5.5283 9.8001 0.2709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00871256 > 29.3613 > 6.85588e-05 > 1 $$$$ ZINC00878723 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 11.6868 -1.4905 -0.3810 C 0 0 0 0 0 0 11.7847 -0.6721 0.8945 C 0 0 0 0 0 0 13.0249 -0.5720 1.5593 C 0 0 0 0 0 0 13.1406 0.1706 2.7502 C 0 0 0 0 0 0 12.0162 0.8223 3.2965 C 0 0 0 0 0 0 10.7733 0.7238 2.6321 C 0 0 0 0 0 0 10.6551 -0.0133 1.4350 C 0 0 0 0 0 0 9.3217 -0.0577 0.8231 C 0 0 0 0 0 0 8.2457 0.5465 1.3743 C 0 0 0 0 0 0 8.3878 1.3265 2.6147 C 0 0 0 0 0 0 7.4696 1.9327 3.1598 O 0 0 0 0 0 0 9.6195 1.3602 3.1541 N 0 0 0 0 0 0 9.7164 1.8872 4.0054 H 0 0 0 0 0 0 6.8744 0.4813 0.7087 C 0 0 0 0 0 0 5.9679 -0.4851 1.3692 N 0 0 0 0 0 0 4.8781 0.1355 2.1468 C 0 0 0 0 0 0 3.4773 -0.2319 1.6745 C 0 0 0 0 0 0 2.4772 -0.5599 2.6266 C 0 0 0 0 0 0 1.1696 -0.9036 2.2133 C 0 0 0 0 0 0 0.8971 -0.9038 0.8366 C 0 0 0 0 0 0 1.8636 -0.5796 -0.0924 C 0 0 0 0 0 0 3.1686 -0.2341 0.2914 C 0 0 0 0 0 0 1.3387 -0.6559 -1.3415 O 0 0 0 0 0 0 -0.0001 -1.0456 -1.1705 C 0 0 0 0 0 0 -0.2659 -1.1945 0.2005 O 0 0 0 0 0 0 6.1679 -1.8435 1.3279 C 0 0 0 0 0 0 5.6031 -2.9560 2.4451 S 0 0 0 0 0 0 6.8479 -2.1922 0.2089 N 0 0 0 0 0 0 7.3140 -3.5279 -0.1373 C 0 0 0 0 0 0 8.2688 -3.4833 -1.2874 C 0 0 0 0 0 0 9.0929 -4.4152 -1.8538 C 0 0 0 0 0 0 9.7564 -3.7662 -2.9321 C 0 0 0 0 0 0 9.2869 -2.4839 -2.9484 C 0 0 0 0 0 0 8.3831 -2.2926 -1.9493 O 0 0 0 0 0 0 12.1552 1.6134 4.5848 C 0 0 0 0 0 0 11.3604 -0.8652 -1.2122 H 0 0 0 0 0 0 12.6476 -1.9297 -0.6498 H 0 0 0 0 0 0 10.9716 -2.3042 -0.2568 H 0 0 0 0 0 0 13.8983 -1.0683 1.1611 H 0 0 0 0 0 0 14.1001 0.2321 3.2431 H 0 0 0 0 0 0 9.2125 -0.6070 -0.0977 H 0 0 0 0 0 0 6.9841 0.2507 -0.3509 H 0 0 0 0 0 0 6.4459 1.4843 0.7212 H 0 0 0 0 0 0 4.9548 1.2228 2.1372 H 0 0 0 0 0 0 4.9936 -0.1433 3.1954 H 0 0 0 0 0 0 2.7151 -0.5593 3.6806 H 0 0 0 0 0 0 0.4047 -1.1611 2.9303 H 0 0 0 0 0 0 3.9081 0.0199 -0.4525 H 0 0 0 0 0 0 -0.1727 -1.9940 -1.6804 H 0 0 0 0 0 0 -0.6591 -0.2845 -1.5896 H 0 0 0 0 0 0 7.1002 -1.4559 -0.4300 H 0 0 0 0 0 0 7.8072 -3.9842 0.7224 H 0 0 0 0 0 0 6.4574 -4.1551 -0.3882 H 0 0 0 0 0 0 9.2026 -5.4411 -1.5318 H 0 0 0 0 0 0 10.4819 -4.1865 -3.6140 H 0 0 0 0 0 0 9.4799 -1.6218 -3.5714 H 0 0 0 0 0 0 11.5044 1.2012 5.3565 H 0 0 0 0 0 0 13.1784 1.5858 4.9602 H 0 0 0 0 0 0 11.8863 2.6575 4.4218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00878723 > 7.9115 > 4.48925e-05 > 1 $$$$ ZINC00881095 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.1933 -7.5959 -0.7298 C 0 0 0 0 0 0 1.1805 -6.4695 -0.7282 C 0 0 0 0 0 0 2.5909 -6.5312 -0.5273 C 0 0 0 0 0 0 2.9742 -5.2258 -0.6271 C 0 0 0 0 0 0 1.8559 -4.4662 -0.8851 N 0 0 0 0 0 0 1.8265 -3.4739 -1.0722 H 0 0 0 0 0 0 0.7466 -5.2310 -0.9400 N 0 0 0 0 0 0 4.3630 -4.7340 -0.4781 C 0 0 0 0 0 0 5.3195 -5.5011 -0.5839 O 0 0 0 0 0 0 4.4896 -3.4372 -0.1571 N 0 0 0 0 0 0 5.6767 -2.8010 0.0288 N 0 0 0 0 0 0 5.6957 -1.5818 0.4484 C 0 0 0 0 0 0 4.5227 -0.7984 0.8780 C 0 0 0 0 0 0 3.5904 -1.3162 1.8043 C 0 0 0 0 0 0 2.4734 -0.5516 2.1855 C 0 0 0 0 0 0 2.2757 0.7334 1.6424 C 0 0 0 0 0 0 3.2225 1.2846 0.7470 C 0 0 0 0 0 0 4.3458 0.5062 0.3712 C 0 0 0 0 0 0 2.9901 2.5656 0.2913 O 0 0 0 0 0 0 3.7959 3.0638 -0.7662 C 0 0 0 0 0 0 1.1761 1.4607 2.0210 O 0 0 0 0 0 0 0.1305 1.5724 1.1636 C 0 0 0 0 0 0 0.0543 0.9499 0.1024 O 0 0 0 0 0 0 -0.9154 2.5076 1.6725 C 0 0 0 0 0 0 -1.0885 2.6590 3.0719 C 0 0 0 0 0 0 -2.0762 3.5172 3.5917 C 0 0 0 0 0 0 -2.9060 4.2406 2.7182 C 0 0 0 0 0 0 -2.7399 4.1069 1.3281 C 0 0 0 0 0 0 -1.7529 3.2517 0.7979 C 0 0 0 0 0 0 -1.5735 3.1957 -1.2188 Br 0 0 0 0 0 0 -0.5663 -7.4498 0.0380 H 0 0 0 0 0 0 -0.3138 -7.6674 -1.6919 H 0 0 0 0 0 0 0.6828 -8.5505 -0.5387 H 0 0 0 0 0 0 3.2250 -7.3855 -0.3387 H 0 0 0 0 0 0 3.6651 -2.8810 -0.0030 H 0 0 0 0 0 0 6.6620 -1.0766 0.4805 H 0 0 0 0 0 0 3.7332 -2.2982 2.2349 H 0 0 0 0 0 0 1.7598 -0.9540 2.8900 H 0 0 0 0 0 0 5.0826 0.8937 -0.3162 H 0 0 0 0 0 0 3.4218 4.0409 -1.0720 H 0 0 0 0 0 0 4.8321 3.1923 -0.4512 H 0 0 0 0 0 0 3.7598 2.4103 -1.6391 H 0 0 0 0 0 0 -0.4707 2.1065 3.7655 H 0 0 0 0 0 0 -2.1987 3.6178 4.6611 H 0 0 0 0 0 0 -3.6657 4.9006 3.1118 H 0 0 0 0 0 0 -3.3692 4.6701 0.6546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 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 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00881095 > 39.6557 > 0.000120235 > 1 $$$$ ZINC00881095 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2774 -7.6894 -1.0121 C 0 0 0 0 0 0 1.2499 -6.5971 -0.7247 C 0 0 0 0 0 0 2.6156 -6.5757 -0.7629 C 0 0 0 0 0 0 2.9620 -5.2434 -0.3921 C 0 0 0 0 0 0 1.8891 -4.4972 -0.1338 N 0 0 0 0 0 0 -0.1069 -5.0317 -0.2328 H 0 0 0 0 0 0 0.8531 -5.3338 -0.3449 N 0 0 0 0 0 0 4.3975 -4.8023 -0.3206 C 0 0 0 0 0 0 5.3370 -5.5762 -0.5133 O 0 0 0 0 0 0 4.5205 -3.5023 -0.0314 N 0 0 0 0 0 0 5.6898 -2.8254 0.1162 N 0 0 0 0 0 0 5.6717 -1.5850 0.4684 C 0 0 0 0 0 0 4.4824 -0.8047 0.8652 C 0 0 0 0 0 0 3.5303 -1.3122 1.7774 C 0 0 0 0 0 0 2.4135 -0.5383 2.1399 C 0 0 0 0 0 0 2.2338 0.7476 1.5933 C 0 0 0 0 0 0 3.1946 1.2861 0.7054 C 0 0 0 0 0 0 4.3175 0.4980 0.3485 C 0 0 0 0 0 0 2.9816 2.5684 0.2438 O 0 0 0 0 0 0 3.7673 3.0304 -0.8447 C 0 0 0 0 0 0 1.1461 1.4924 1.9734 O 0 0 0 0 0 0 0.1032 1.6364 1.1181 C 0 0 0 0 0 0 0.0128 1.0338 0.0471 O 0 0 0 0 0 0 -0.9263 2.5816 1.6449 C 0 0 0 0 0 0 -1.0782 2.7300 3.0473 C 0 0 0 0 0 0 -2.0482 3.5974 3.5848 C 0 0 0 0 0 0 -2.8822 4.3336 2.7263 C 0 0 0 0 0 0 -2.7380 4.2027 1.3335 C 0 0 0 0 0 0 -1.7689 3.3382 0.7856 C 0 0 0 0 0 0 -1.6256 3.2874 -1.2342 Br 0 0 0 0 0 0 -0.3335 -7.9073 -0.1359 H 0 0 0 0 0 0 -0.3856 -7.4142 -1.8325 H 0 0 0 0 0 0 0.7959 -8.6059 -1.2945 H 0 0 0 0 0 0 3.2889 -7.3809 -1.0201 H 0 0 0 0 0 0 3.6562 -2.9900 0.0883 H 0 0 0 0 0 0 6.6237 -1.0529 0.4655 H 0 0 0 0 0 0 3.6557 -2.2941 2.2126 H 0 0 0 0 0 0 1.6883 -0.9352 2.8350 H 0 0 0 0 0 0 5.0669 0.8789 -0.3285 H 0 0 0 0 0 0 3.3932 4.0011 -1.1701 H 0 0 0 0 0 0 4.8109 3.1600 -0.5557 H 0 0 0 0 0 0 3.7082 2.3525 -1.6976 H 0 0 0 0 0 0 -0.4568 2.1687 3.7306 H 0 0 0 0 0 0 -2.1533 3.6957 4.6563 H 0 0 0 0 0 0 -3.6281 5.0012 3.1332 H 0 0 0 0 0 0 -3.3707 4.7754 0.6713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00881095 > 51.2767 > 6.93877e-05 > 1 $$$$ ZINC00881096 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.1335 -8.5073 0.2163 C 0 0 0 0 0 0 9.2805 -7.3154 -0.0919 C 0 0 0 0 0 0 7.8613 -7.1998 -0.0081 C 0 0 0 0 0 0 7.6341 -5.9119 -0.3956 C 0 0 0 0 0 0 8.8439 -5.3333 -0.7010 N 0 0 0 0 0 0 8.9905 -4.4110 -1.0843 H 0 0 0 0 0 0 9.8632 -6.1944 -0.5071 N 0 0 0 0 0 0 6.3043 -5.2671 -0.4773 C 0 0 0 0 0 0 5.2809 -5.9427 -0.5810 O 0 0 0 0 0 0 6.2976 -3.9291 -0.3626 N 0 0 0 0 0 0 5.1799 -3.1659 -0.4419 N 0 0 0 0 0 0 5.3031 -1.9039 -0.2325 C 0 0 0 0 0 0 4.1552 -0.9848 -0.2998 C 0 0 0 0 0 0 2.8624 -1.4420 -0.6405 C 0 0 0 0 0 0 1.7847 -0.5402 -0.7008 C 0 0 0 0 0 0 1.9880 0.8278 -0.4334 C 0 0 0 0 0 0 3.2697 1.3010 -0.0674 C 0 0 0 0 0 0 4.3496 0.3840 -0.0117 C 0 0 0 0 0 0 3.3868 2.6446 0.2251 O 0 0 0 0 0 0 4.6856 3.1837 0.4187 C 0 0 0 0 0 0 0.9199 1.6872 -0.4790 O 0 0 0 0 0 0 0.7657 2.5058 -1.5492 C 0 0 0 0 0 0 1.4918 2.4725 -2.5443 O 0 0 0 0 0 0 -0.3768 3.4494 -1.3680 C 0 0 0 0 0 0 -0.7210 3.8722 -0.0588 C 0 0 0 0 0 0 -1.7791 4.7755 0.1572 C 0 0 0 0 0 0 -2.5118 5.2702 -0.9352 C 0 0 0 0 0 0 -2.1848 4.8557 -2.2389 C 0 0 0 0 0 0 -1.1281 3.9508 -2.4652 C 0 0 0 0 0 0 -0.7959 3.3895 -4.3827 Br 0 0 0 0 0 0 10.8504 -8.2804 1.0053 H 0 0 0 0 0 0 9.5285 -9.3511 0.5471 H 0 0 0 0 0 0 10.6938 -8.8231 -0.6636 H 0 0 0 0 0 0 7.1246 -7.9328 0.2877 H 0 0 0 0 0 0 7.1577 -3.4453 -0.1676 H 0 0 0 0 0 0 6.2799 -1.4798 0.0063 H 0 0 0 0 0 0 2.6876 -2.4867 -0.8592 H 0 0 0 0 0 0 0.7999 -0.8983 -0.9629 H 0 0 0 0 0 0 5.3391 0.7168 0.2600 H 0 0 0 0 0 0 5.3257 3.0052 -0.4465 H 0 0 0 0 0 0 4.6094 4.2626 0.5539 H 0 0 0 0 0 0 5.1583 2.7730 1.3117 H 0 0 0 0 0 0 -0.1636 3.5172 0.7967 H 0 0 0 0 0 0 -2.0253 5.0912 1.1614 H 0 0 0 0 0 0 -3.3247 5.9637 -0.7753 H 0 0 0 0 0 0 -2.7520 5.2277 -3.0795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 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 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00881096 > 35.2548 > 8.11027e-05 > 1 $$$$ ZINC00881096 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.1384 -8.5847 -0.1235 C 0 0 0 0 0 0 9.2588 -7.3814 -0.1310 C 0 0 0 0 0 0 7.9084 -7.2557 -0.2955 C 0 0 0 0 0 0 7.6657 -5.8537 -0.2034 C 0 0 0 0 0 0 8.7851 -5.1616 0.0042 N 0 0 0 0 0 0 10.7207 -5.8692 0.1927 H 0 0 0 0 0 0 9.7473 -6.1057 0.0457 N 0 0 0 0 0 0 6.2753 -5.2960 -0.3360 C 0 0 0 0 0 0 5.2924 -6.0165 -0.5204 O 0 0 0 0 0 0 6.2375 -3.9622 -0.2315 N 0 0 0 0 0 0 5.1186 -3.2006 -0.3164 N 0 0 0 0 0 0 5.2631 -1.9310 -0.1819 C 0 0 0 0 0 0 4.1247 -1.0011 -0.2573 C 0 0 0 0 0 0 2.8142 -1.4576 -0.5226 C 0 0 0 0 0 0 1.7458 -0.5452 -0.5898 C 0 0 0 0 0 0 1.9761 0.8322 -0.4050 C 0 0 0 0 0 0 3.2771 1.3064 -0.1168 C 0 0 0 0 0 0 4.3471 0.3784 -0.0532 C 0 0 0 0 0 0 3.4225 2.6621 0.0969 O 0 0 0 0 0 0 4.7353 3.1915 0.2042 C 0 0 0 0 0 0 0.9170 1.7027 -0.4517 O 0 0 0 0 0 0 0.7259 2.4655 -1.5565 C 0 0 0 0 0 0 1.4046 2.3677 -2.5803 O 0 0 0 0 0 0 -0.3934 3.4364 -1.3747 C 0 0 0 0 0 0 -0.6689 3.9357 -0.0763 C 0 0 0 0 0 0 -1.7027 4.8669 0.1388 C 0 0 0 0 0 0 -2.4794 5.3135 -0.9439 C 0 0 0 0 0 0 -2.2207 4.8231 -2.2365 C 0 0 0 0 0 0 -1.1888 3.8897 -2.4617 C 0 0 0 0 0 0 -0.9563 3.2193 -4.3586 Br 0 0 0 0 0 0 10.6575 -8.6816 0.8301 H 0 0 0 0 0 0 9.5550 -9.4924 -0.2802 H 0 0 0 0 0 0 10.8847 -8.5264 -0.9160 H 0 0 0 0 0 0 7.1806 -8.0375 -0.4598 H 0 0 0 0 0 0 7.1249 -3.5023 -0.0796 H 0 0 0 0 0 0 6.2538 -1.5087 -0.0041 H 0 0 0 0 0 0 2.6197 -2.5102 -0.6772 H 0 0 0 0 0 0 0.7472 -0.9032 -0.7930 H 0 0 0 0 0 0 5.3511 0.7100 0.1608 H 0 0 0 0 0 0 5.3350 2.9549 -0.6759 H 0 0 0 0 0 0 4.6788 4.2773 0.2812 H 0 0 0 0 0 0 5.2410 2.8243 1.0980 H 0 0 0 0 0 0 -0.0762 3.6185 0.7705 H 0 0 0 0 0 0 -1.8961 5.2409 1.1345 H 0 0 0 0 0 0 -3.2739 6.0282 -0.7847 H 0 0 0 0 0 0 -2.8219 5.1582 -3.0690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00881096 > 46.4537 > 0.000131953 > 1 $$$$ ZINC00881116 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.4012 -7.3376 0.1938 C 0 0 0 0 0 0 -5.4258 -6.2287 -0.0565 C 0 0 0 0 0 0 -4.0301 -6.1979 0.2355 C 0 0 0 0 0 0 -3.6530 -4.9594 -0.1942 C 0 0 0 0 0 0 -4.7583 -4.3291 -0.7165 N 0 0 0 0 0 0 -4.7789 -3.4293 -1.1734 H 0 0 0 0 0 0 -5.8558 -5.1070 -0.6267 N 0 0 0 0 0 0 -2.2811 -4.4093 -0.1132 C 0 0 0 0 0 0 -1.3077 -5.1552 -0.0088 O 0 0 0 0 0 0 -2.1894 -3.0695 -0.0979 N 0 0 0 0 0 0 -1.0172 -2.3899 -0.0491 N 0 0 0 0 0 0 -1.0725 -1.1076 0.0153 C 0 0 0 0 0 0 0.1405 -0.2757 0.0753 C 0 0 0 0 0 0 1.4305 -0.8518 0.0924 C 0 0 0 0 0 0 2.5721 -0.0324 0.1518 C 0 0 0 0 0 0 2.4386 1.3689 0.2078 C 0 0 0 0 0 0 1.1564 1.9655 0.1696 C 0 0 0 0 0 0 0.0122 1.1302 0.1109 C 0 0 0 0 0 0 1.1007 3.3443 0.1840 O 0 0 0 0 0 0 -0.1682 3.9701 0.2992 C 0 0 0 0 0 0 3.5668 2.1485 0.2433 O 0 0 0 0 0 0 3.9477 2.7194 1.4106 C 0 0 0 0 0 0 3.3867 2.5251 2.4920 O 0 0 0 0 0 0 5.1394 3.6071 1.2583 C 0 0 0 0 0 0 5.7531 3.8315 0.0007 C 0 0 0 0 0 0 6.8759 4.6769 -0.1060 C 0 0 0 0 0 0 7.3977 5.3068 1.0385 C 0 0 0 0 0 0 6.7967 5.0922 2.2920 C 0 0 0 0 0 0 5.6739 4.2475 2.4010 C 0 0 0 0 0 0 9.0056 6.5173 0.8815 Br 0 0 0 0 0 0 -6.8475 -7.6815 -0.7392 H 0 0 0 0 0 0 -5.9160 -8.1913 0.6662 H 0 0 0 0 0 0 -7.2077 -7.0072 0.8482 H 0 0 0 0 0 0 -3.4017 -6.9523 0.6867 H 0 0 0 0 0 0 -3.0293 -2.5164 -0.0785 H 0 0 0 0 0 0 -2.0382 -0.5995 0.0275 H 0 0 0 0 0 0 1.5543 -1.9259 0.0608 H 0 0 0 0 0 0 3.5543 -0.4818 0.1633 H 0 0 0 0 0 0 -0.9784 1.5566 0.0858 H 0 0 0 0 0 0 -0.7903 3.7736 -0.5748 H 0 0 0 0 0 0 -0.6930 3.6472 1.1995 H 0 0 0 0 0 0 -0.0306 5.0492 0.3685 H 0 0 0 0 0 0 5.3720 3.3630 -0.8953 H 0 0 0 0 0 0 7.3401 4.8455 -1.0667 H 0 0 0 0 0 0 7.1990 5.5774 3.1691 H 0 0 0 0 0 0 5.2219 4.0926 3.3712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 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 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00881116 > 31.3365 > 9.08105e-05 > 1 $$$$ ZINC00881116 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.3902 -7.4222 -0.1243 C 0 0 0 0 0 0 -5.4239 -6.2879 -0.0880 C 0 0 0 0 0 0 -4.0588 -6.2709 -0.0355 C 0 0 0 0 0 0 -3.7185 -4.8863 -0.0230 C 0 0 0 0 0 0 -4.7954 -4.1028 -0.0653 N 0 0 0 0 0 0 -6.7882 -4.6557 -0.1413 H 0 0 0 0 0 0 -5.8268 -4.9709 -0.1044 N 0 0 0 0 0 0 -2.2836 -4.4397 0.0325 C 0 0 0 0 0 0 -1.3463 -5.2396 0.0652 O 0 0 0 0 0 0 -2.1530 -3.1077 0.0413 N 0 0 0 0 0 0 -0.9760 -2.4359 0.0898 N 0 0 0 0 0 0 -1.0336 -1.1524 0.0846 C 0 0 0 0 0 0 0.1755 -0.3146 0.1357 C 0 0 0 0 0 0 1.4658 -0.8842 0.2165 C 0 0 0 0 0 0 2.6034 -0.0584 0.2651 C 0 0 0 0 0 0 2.4647 1.3435 0.2465 C 0 0 0 0 0 0 1.1826 1.9325 0.1438 C 0 0 0 0 0 0 0.0426 1.0907 0.0968 C 0 0 0 0 0 0 1.1228 3.3101 0.0871 O 0 0 0 0 0 0 -0.1515 3.9345 0.1218 C 0 0 0 0 0 0 3.5895 2.1284 0.2710 O 0 0 0 0 0 0 3.9404 2.7575 1.4175 C 0 0 0 0 0 0 3.3553 2.6138 2.4940 O 0 0 0 0 0 0 5.1322 3.6424 1.2496 C 0 0 0 0 0 0 5.7740 3.8084 -0.0031 C 0 0 0 0 0 0 6.8960 4.6528 -0.1251 C 0 0 0 0 0 0 7.3889 5.3400 0.9991 C 0 0 0 0 0 0 6.7598 5.1837 2.2474 C 0 0 0 0 0 0 5.6378 4.3401 2.3717 C 0 0 0 0 0 0 8.9958 6.5489 0.8204 Br 0 0 0 0 0 0 -6.9935 -7.3909 -1.0317 H 0 0 0 0 0 0 -5.8666 -8.3784 -0.1041 H 0 0 0 0 0 0 -7.0605 -7.3902 0.7347 H 0 0 0 0 0 0 -3.3815 -7.1126 -0.0087 H 0 0 0 0 0 0 -3.0123 -2.5761 0.0102 H 0 0 0 0 0 0 -2.0006 -0.6480 0.0404 H 0 0 0 0 0 0 1.5919 -1.9580 0.2417 H 0 0 0 0 0 0 3.5859 -0.5030 0.3251 H 0 0 0 0 0 0 -0.9487 1.5099 0.0233 H 0 0 0 0 0 0 -0.7413 3.6860 -0.7614 H 0 0 0 0 0 0 -0.7072 3.6593 1.0194 H 0 0 0 0 0 0 -0.0203 5.0165 0.1355 H 0 0 0 0 0 0 5.4153 3.2951 -0.8837 H 0 0 0 0 0 0 7.3816 4.7766 -1.0819 H 0 0 0 0 0 0 7.1399 5.7128 3.1089 H 0 0 0 0 0 0 5.1639 4.2303 3.3375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00881116 > 42.4165 > 7.312e-05 > 1 $$$$ ZINC00890472 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.0055 1.2442 -0.2337 C 0 0 0 0 0 0 -0.8584 1.7340 0.7808 O 0 0 0 0 0 0 -0.8905 3.0921 1.0089 C 0 0 0 0 0 0 -0.0943 4.0367 0.3153 C 0 0 0 0 0 0 -0.1991 5.4093 0.6107 C 0 0 0 0 0 0 -1.0910 5.8539 1.6048 C 0 0 0 0 0 0 -1.8800 4.9219 2.3175 C 0 0 0 0 0 0 -1.7797 3.5504 2.0007 C 0 0 0 0 0 0 -2.8485 5.3706 3.3717 C 0 0 0 0 0 0 -3.9023 4.7705 3.5597 O 0 0 0 0 0 0 -2.4273 6.4031 4.1120 N 0 0 0 0 0 0 -3.1341 7.1259 5.1701 C 0 0 2 0 0 0 -3.0269 6.4848 6.0466 H 0 0 0 0 0 0 -4.6341 7.3446 4.9631 C 0 0 0 0 0 0 -5.1553 7.7325 3.6969 C 0 0 0 0 0 0 -6.5393 7.9583 3.5186 C 0 0 0 0 0 0 -7.3768 7.7965 4.6325 C 0 0 0 0 0 0 -6.8781 7.4320 5.8654 C 0 0 0 0 0 0 -5.5088 7.2012 6.0681 C 0 0 0 0 0 0 -7.8937 7.3552 6.7620 O 0 0 0 0 0 0 -9.0609 7.6688 6.0466 C 0 0 0 0 0 0 -8.7216 7.9582 4.7147 O 0 0 0 0 0 0 -2.4445 8.4554 5.4563 C 0 0 0 0 0 0 -2.0649 9.2932 4.3863 C 0 0 0 0 0 0 -1.4418 10.5306 4.6259 C 0 0 0 0 0 0 -1.1917 10.9505 5.9530 C 0 0 0 0 0 0 -0.5713 12.1843 6.2424 C 0 0 0 0 0 0 -0.3557 12.5357 7.5877 C 0 0 0 0 0 0 -0.7659 11.6469 8.5947 C 0 0 0 0 0 0 -1.3576 10.4665 8.3336 N 0 0 0 0 0 0 -1.5700 10.1233 7.0403 C 0 0 0 0 0 0 -2.1896 8.8832 6.7787 C 0 0 0 0 0 0 -2.5289 8.1253 7.8641 O 0 0 0 0 0 0 -1.0004 11.5045 3.2676 Cl 0 0 0 0 0 0 -0.0947 0.1608 -0.2987 H 0 0 0 0 0 0 1.0497 1.4655 -0.0090 H 0 0 0 0 0 0 -0.2511 1.6579 -1.2099 H 0 0 0 0 0 0 0.5997 3.7339 -0.4535 H 0 0 0 0 0 0 0.4031 6.1225 0.0667 H 0 0 0 0 0 0 -1.1714 6.9130 1.8015 H 0 0 0 0 0 0 -2.3953 2.8349 2.5285 H 0 0 0 0 0 0 -1.4930 6.7214 3.9207 H 0 0 0 0 0 0 -4.4933 7.8495 2.8525 H 0 0 0 0 0 0 -6.9436 8.2434 2.5590 H 0 0 0 0 0 0 -5.1375 6.9261 7.0448 H 0 0 0 0 0 0 -9.5455 8.5350 6.4981 H 0 0 0 0 0 0 -9.7431 6.8183 6.0724 H 0 0 0 0 0 0 -2.2721 8.9982 3.3675 H 0 0 0 0 0 0 -0.2637 12.8568 5.4550 H 0 0 0 0 0 0 0.1157 13.4738 7.8476 H 0 0 0 0 0 0 -0.6141 11.8894 9.6369 H 0 0 0 0 0 0 -2.2688 8.6432 8.6245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 M END > ZINC00890472 > 12_R_11_23_14_13 > -24.7125 > 8.58835e-05 > 1 > 12_R_11_23_14_13 $$$$ ZINC00890557 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 1.6896 5.9987 3.7186 C 0 0 0 0 0 0 0.6456 6.7440 4.2997 C 0 0 0 0 0 0 -0.4036 6.0846 4.9683 C 0 0 0 0 0 0 -0.4178 4.6758 5.0510 C 0 0 0 0 0 0 0.6328 3.9327 4.4724 C 0 0 0 0 0 0 1.6839 4.5934 3.8074 C 0 0 0 0 0 0 -1.5596 3.9573 5.7631 C 0 0 0 0 0 0 -2.9392 4.1440 5.2490 N 0 0 0 0 0 0 -3.9895 4.0687 6.2833 C 0 0 0 0 0 0 -3.8345 2.8970 7.2489 C 0 0 0 0 0 0 -3.6041 3.1073 8.5642 C 0 0 0 0 0 0 -3.4835 2.0090 9.5233 C 0 0 0 0 0 0 -3.2237 2.2252 10.8960 C 0 0 0 0 0 0 -3.1279 1.0943 11.7236 C 0 0 0 0 0 0 -3.2796 -0.1859 11.2282 C 0 0 0 0 0 0 -3.5377 -0.4283 9.8687 C 0 0 0 0 0 0 -3.6379 0.6955 9.0156 C 0 0 0 0 0 0 -3.8950 0.5321 7.6325 N 0 0 0 0 0 0 -4.0084 -0.4017 7.2731 H 0 0 0 0 0 0 -3.9952 1.5262 6.7294 C 0 0 0 0 0 0 -4.1939 1.2494 5.5502 O 0 0 0 0 0 0 -3.1396 -1.0827 12.2369 O 0 0 0 0 0 0 -2.8948 -0.3250 13.3945 C 0 0 0 0 0 0 -2.8884 1.0389 13.0580 O 0 0 0 0 0 0 -3.2256 4.6353 4.0037 C 0 0 0 0 0 0 -4.4330 5.7417 3.6500 S 0 0 0 0 0 0 -2.4923 3.9815 3.0722 N 0 0 0 0 0 0 -2.4817 4.2288 1.6374 C 0 0 0 0 0 0 -1.0570 3.9990 1.1263 C 0 0 2 0 0 0 -0.3752 4.7254 1.5741 H 0 0 0 0 0 0 -0.9140 4.0220 -0.3928 C 0 0 0 0 0 0 0.2757 3.1072 -0.6559 C 0 0 0 0 0 0 0.5468 2.4372 0.6941 C 0 0 0 0 0 0 -0.6193 2.6914 1.4626 O 0 0 0 0 0 0 2.4951 6.5055 3.2074 H 0 0 0 0 0 0 0.6481 7.8224 4.2334 H 0 0 0 0 0 0 -1.2053 6.6614 5.4081 H 0 0 0 0 0 0 0.6354 2.8535 4.5275 H 0 0 0 0 0 0 2.4849 4.0206 3.3632 H 0 0 0 0 0 0 -1.5227 4.2800 6.8041 H 0 0 0 0 0 0 -1.3499 2.8872 5.7728 H 0 0 0 0 0 0 -4.0095 5.0105 6.8327 H 0 0 0 0 0 0 -4.9732 3.9570 5.8234 H 0 0 0 0 0 0 -3.5074 4.1133 8.9445 H 0 0 0 0 0 0 -3.1027 3.2185 11.3016 H 0 0 0 0 0 0 -3.6526 -1.4379 9.5038 H 0 0 0 0 0 0 -1.9281 -0.6026 13.8166 H 0 0 0 0 0 0 -3.6772 -0.5167 14.1300 H 0 0 0 0 0 0 -1.8237 3.3005 3.4008 H 0 0 0 0 0 0 -2.7906 5.2451 1.3915 H 0 0 0 0 0 0 -3.1835 3.5457 1.1582 H 0 0 0 0 0 0 -0.7704 5.0311 -0.7802 H 0 0 0 0 0 0 -1.8054 3.6051 -0.8636 H 0 0 0 0 0 0 1.1504 3.6617 -0.9973 H 0 0 0 0 0 0 0.0281 2.3686 -1.4192 H 0 0 0 0 0 0 0.7377 1.3675 0.6032 H 0 0 0 0 0 0 1.4068 2.8955 1.1850 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00890557 > 29_S_34_28_31_30 > 24.7825 > 7.26471e-05 > 1 > 29_S_34_28_31_30 $$$$ ZINC00890557 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.6028 6.9537 2.1351 C 0 0 0 0 0 0 -0.6710 7.4543 2.4663 C 0 0 0 0 0 0 -1.2600 7.1210 3.7011 C 0 0 0 0 0 0 -0.5800 6.2791 4.6069 C 0 0 0 0 0 0 0.6990 5.7843 4.2742 C 0 0 0 0 0 0 1.2882 6.1208 3.0402 C 0 0 0 0 0 0 -1.2248 5.8983 5.9353 C 0 0 0 0 0 0 -2.4759 5.1050 5.9127 N 0 0 0 0 0 0 -3.2322 5.2025 7.1755 C 0 0 0 0 0 0 -3.6701 3.8636 7.7680 C 0 0 0 0 0 0 -2.6939 2.9281 8.1589 C 0 0 0 0 0 0 -3.1023 1.7124 8.7359 C 0 0 0 0 0 0 -2.1358 0.7586 9.1346 C 0 0 0 0 0 0 -2.6000 -0.4334 9.7076 C 0 0 0 0 0 0 -3.9452 -0.6764 9.8809 C 0 0 0 0 0 0 -4.9173 0.2554 9.4925 C 0 0 0 0 0 0 -4.4998 1.4732 8.9092 C 0 0 0 0 0 0 -5.4234 2.3765 8.5263 N 0 0 0 0 0 0 -5.8782 4.5912 6.6383 H 0 0 0 0 0 0 -5.0279 3.5322 7.9683 C 0 0 0 0 0 0 -6.0008 4.3842 7.5552 O 0 0 0 0 0 0 -4.1172 -1.8948 10.4530 O 0 0 0 0 0 0 -2.8266 -2.4173 10.6382 C 0 0 0 0 0 0 -1.8834 -1.4893 10.1647 O 0 0 0 0 0 0 -2.9855 4.4848 4.8019 C 0 0 0 0 0 0 -4.6064 4.4525 4.3787 S 0 0 0 0 0 0 -2.0180 3.7779 4.1723 N 0 0 0 0 0 0 -2.1692 2.9804 2.9642 C 0 0 0 0 0 0 -0.8213 2.9669 2.2385 C 0 0 2 0 0 0 -0.5687 3.9731 1.8964 H 0 0 0 0 0 0 -0.7330 1.9855 1.0727 C 0 0 0 0 0 0 0.7419 1.6041 1.0329 C 0 0 0 0 0 0 1.3295 2.2176 2.3065 C 0 0 0 0 0 0 0.2001 2.5137 3.1142 O 0 0 0 0 0 0 1.0550 7.2120 1.1884 H 0 0 0 0 0 0 -1.1973 8.0953 1.7737 H 0 0 0 0 0 0 -2.2403 7.5050 3.9471 H 0 0 0 0 0 0 1.2335 5.1397 4.9574 H 0 0 0 0 0 0 2.2667 5.7386 2.7876 H 0 0 0 0 0 0 -1.4154 6.8337 6.4636 H 0 0 0 0 0 0 -0.4967 5.3574 6.5406 H 0 0 0 0 0 0 -2.6289 5.6987 7.9366 H 0 0 0 0 0 0 -4.0898 5.8590 7.0244 H 0 0 0 0 0 0 -1.6458 3.1459 8.0214 H 0 0 0 0 0 0 -1.0777 0.9284 9.0091 H 0 0 0 0 0 0 -5.9669 0.0545 9.6321 H 0 0 0 0 0 0 -2.7288 -3.3533 10.0871 H 0 0 0 0 0 0 -2.6567 -2.6036 11.6993 H 0 0 0 0 0 0 -1.0715 3.8695 4.5121 H 0 0 0 0 0 0 -2.9336 3.3869 2.3009 H 0 0 0 0 0 0 -2.4737 1.9712 3.2429 H 0 0 0 0 0 0 -1.0854 2.4221 0.1377 H 0 0 0 0 0 0 -1.3336 1.0978 1.2756 H 0 0 0 0 0 0 1.2429 1.9916 0.1452 H 0 0 0 0 0 0 0.8540 0.5192 1.0335 H 0 0 0 0 0 0 2.0208 1.5470 2.8176 H 0 0 0 0 0 0 1.8600 3.1435 2.0783 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 44 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 13 45 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00890557 > 29_S_34_28_31_30 > -23.7549 > 6.57387e-05 > 1 > 29_S_34_28_31_30 $$$$ ZINC00890886 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.8861 5.0965 4.1989 C 0 0 0 0 0 0 1.4900 5.6672 3.0615 C 0 0 0 0 0 0 0.9294 6.8114 2.4640 C 0 0 0 0 0 0 -0.2318 7.3911 3.0084 C 0 0 0 0 0 0 -0.8364 6.8239 4.1473 C 0 0 0 0 0 0 -0.2849 5.6679 4.7408 C 0 0 0 0 0 0 -0.9489 5.0328 5.9592 C 0 0 0 0 0 0 -2.3597 4.5845 5.8414 N 0 0 0 0 0 0 -3.0826 4.6145 7.1287 C 0 0 0 0 0 0 -3.4388 3.2196 7.6345 C 0 0 0 0 0 0 -4.7150 2.7749 7.6106 C 0 0 0 0 0 0 -5.0942 1.4525 8.1075 C 0 0 0 0 0 0 -6.4252 0.9787 8.0632 C 0 0 0 0 0 0 -6.6717 -0.3091 8.5672 C 0 0 0 0 0 0 -5.6610 -1.0929 9.0883 C 0 0 0 0 0 0 -4.3301 -0.6461 9.1430 C 0 0 0 0 0 0 -4.0578 0.6479 8.6408 C 0 0 0 0 0 0 -2.7410 1.1692 8.6613 N 0 0 0 0 0 0 -2.0074 0.5988 9.0487 H 0 0 0 0 0 0 -2.3695 2.3811 8.2056 C 0 0 0 0 0 0 -1.1913 2.7193 8.2855 O 0 0 0 0 0 0 -6.1734 -2.2802 9.5001 O 0 0 0 0 0 0 -7.5492 -2.2230 9.2208 C 0 0 0 0 0 0 -7.8484 -0.9812 8.6365 O 0 0 0 0 0 0 -3.0057 4.3481 4.6542 C 0 0 0 0 0 0 -4.6244 4.6479 4.3433 S 0 0 0 0 0 0 -2.1892 3.6795 3.8055 N 0 0 0 0 0 0 -2.4904 3.2680 2.4410 C 0 0 0 0 0 0 -1.1964 3.3475 1.6273 C 0 0 2 0 0 0 -0.8507 4.3817 1.5684 H 0 0 0 0 0 0 -1.2852 2.7555 0.2280 C 0 0 0 0 0 0 0.1768 2.5160 -0.0967 C 0 0 0 0 0 0 0.8097 2.2428 1.2717 C 0 0 0 0 0 0 -0.1844 2.5625 2.2419 O 0 0 0 0 0 0 1.5048 7.3508 1.3643 F 0 0 0 0 0 0 1.3218 4.2131 4.6437 H 0 0 0 0 0 0 2.3815 5.2265 2.6411 H 0 0 0 0 0 0 -0.6577 8.2703 2.5481 H 0 0 0 0 0 0 -1.7316 7.2702 4.5573 H 0 0 0 0 0 0 -0.8622 5.7630 6.7643 H 0 0 0 0 0 0 -0.3548 4.1752 6.2769 H 0 0 0 0 0 0 -2.4839 5.0969 7.9019 H 0 0 0 0 0 0 -3.9825 5.2254 7.0541 H 0 0 0 0 0 0 -5.4984 3.3983 7.2046 H 0 0 0 0 0 0 -7.2267 1.5777 7.6571 H 0 0 0 0 0 0 -3.5565 -1.2767 9.5545 H 0 0 0 0 0 0 -8.1160 -2.3381 10.1455 H 0 0 0 0 0 0 -7.8170 -3.0252 8.5320 H 0 0 0 0 0 0 -1.2358 3.5274 4.1029 H 0 0 0 0 0 0 -3.2450 3.9032 1.9758 H 0 0 0 0 0 0 -2.8798 2.2497 2.4564 H 0 0 0 0 0 0 -1.7805 3.4164 -0.4841 H 0 0 0 0 0 0 -1.8237 1.8070 0.2499 H 0 0 0 0 0 0 0.6148 3.4150 -0.5328 H 0 0 0 0 0 0 0.3224 1.6957 -0.8003 H 0 0 0 0 0 0 1.0999 1.1974 1.3815 H 0 0 0 0 0 0 1.6977 2.8577 1.4229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00890886 > 29_S_34_28_31_30 > 20.9186 > 8.45853e-05 > 1 > 29_S_34_28_31_30 $$$$ ZINC00890886 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.7549 5.5924 4.0899 C 0 0 0 0 0 0 1.1926 6.1153 2.8574 C 0 0 0 0 0 0 0.3908 7.0345 2.1558 C 0 0 0 0 0 0 -0.8476 7.4370 2.6896 C 0 0 0 0 0 0 -1.2874 6.9173 3.9228 C 0 0 0 0 0 0 -0.4909 5.9860 4.6239 C 0 0 0 0 0 0 -0.9748 5.3990 5.9455 C 0 0 0 0 0 0 -2.1550 4.5049 5.9263 N 0 0 0 0 0 0 -2.7760 4.3553 7.2572 C 0 0 0 0 0 0 -3.2926 2.9578 7.6006 C 0 0 0 0 0 0 -4.6671 2.7546 7.8315 C 0 0 0 0 0 0 -5.1246 1.4616 8.1446 C 0 0 0 0 0 0 -6.5031 1.2353 8.3706 C 0 0 0 0 0 0 -6.9033 -0.0724 8.6783 C 0 0 0 0 0 0 -5.9956 -1.1061 8.7588 C 0 0 0 0 0 0 -4.6268 -0.9027 8.5370 C 0 0 0 0 0 0 -4.1739 0.3987 8.2227 C 0 0 0 0 0 0 -2.8598 0.6092 8.0058 N 0 0 0 0 0 0 -0.9285 2.9009 7.2395 H 0 0 0 0 0 0 -2.4336 1.8447 7.7034 C 0 0 0 0 0 0 -1.1036 2.0109 7.4867 O 0 0 0 0 0 0 -6.6436 -2.2574 9.0686 O 0 0 0 0 0 0 -8.0016 -1.9152 9.1792 C 0 0 0 0 0 0 -8.1497 -0.5396 8.9345 O 0 0 0 0 0 0 -2.7586 4.0673 4.7775 C 0 0 0 0 0 0 -4.3960 4.1838 4.4534 S 0 0 0 0 0 0 -1.8578 3.4167 4.0031 N 0 0 0 0 0 0 -2.0961 2.8278 2.6918 C 0 0 0 0 0 0 -0.8868 3.1475 1.8095 C 0 0 2 0 0 0 -0.8265 4.2236 1.6351 H 0 0 0 0 0 0 -0.8616 2.4204 0.4715 C 0 0 0 0 0 0 0.6106 2.4942 0.1278 C 0 0 0 0 0 0 1.2782 2.3315 1.4933 C 0 0 0 0 0 0 0.3122 2.7374 2.4613 O 0 0 0 0 0 0 0.8086 7.5266 0.9665 F 0 0 0 0 0 0 1.3776 4.8788 4.6100 H 0 0 0 0 0 0 2.1405 5.8068 2.4421 H 0 0 0 0 0 0 -1.4600 8.1423 2.1474 H 0 0 0 0 0 0 -2.2446 7.2242 4.3206 H 0 0 0 0 0 0 -1.1936 6.2437 6.6009 H 0 0 0 0 0 0 -0.1478 4.8650 6.4145 H 0 0 0 0 0 0 -2.0682 4.6415 8.0367 H 0 0 0 0 0 0 -3.5976 5.0698 7.3311 H 0 0 0 0 0 0 -5.3628 3.5769 7.7518 H 0 0 0 0 0 0 -7.2304 2.0302 8.3085 H 0 0 0 0 0 0 -3.9268 -1.7193 8.6018 H 0 0 0 0 0 0 -8.3573 -2.1491 10.1833 H 0 0 0 0 0 0 -8.5818 -2.4812 8.4495 H 0 0 0 0 0 0 -0.8918 3.4135 4.2956 H 0 0 0 0 0 0 -3.0003 3.2052 2.2140 H 0 0 0 0 0 0 -2.2148 1.7505 2.8103 H 0 0 0 0 0 0 -1.5025 2.8853 -0.2783 H 0 0 0 0 0 0 -1.1681 1.3802 0.5919 H 0 0 0 0 0 0 0.8468 3.4756 -0.2866 H 0 0 0 0 0 0 0.9239 1.7374 -0.5920 H 0 0 0 0 0 0 1.5363 1.2878 1.6767 H 0 0 0 0 0 0 2.1901 2.9240 1.5743 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 44 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 13 45 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00890886 > 29_S_34_28_31_30 > -23.196 > 9.0623e-05 > 1 > 29_S_34_28_31_30 $$$$ ZINC00890948 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 6.0483 -2.3767 2.9725 C 0 0 0 0 0 0 4.7067 -1.9322 2.7894 C 0 0 0 0 0 0 4.4613 -1.4672 1.5219 C 0 0 0 0 0 0 5.8817 -1.5994 0.5157 S 0 0 0 0 0 0 6.8045 -2.2599 1.8363 C 0 0 0 0 0 0 3.1754 -0.9120 0.9792 C 0 0 0 0 0 0 3.1247 0.5419 0.6832 N 0 0 0 0 0 0 2.1604 0.8813 -0.3813 C 0 0 0 0 0 0 1.0247 1.7727 0.1133 C 0 0 0 0 0 0 0.9336 3.0636 -0.2770 C 0 0 0 0 0 0 -0.1520 3.9406 0.1606 C 0 0 0 0 0 0 -0.2362 5.2964 -0.2303 C 0 0 0 0 0 0 -1.3229 6.0439 0.2530 C 0 0 0 0 0 0 -2.2791 5.4875 1.0798 C 0 0 0 0 0 0 -2.2180 4.1433 1.4837 C 0 0 0 0 0 0 -1.1321 3.3709 1.0096 C 0 0 0 0 0 0 -1.0006 2.0083 1.3731 N 0 0 0 0 0 0 -1.7029 1.6027 1.9695 H 0 0 0 0 0 0 -0.0063 1.1853 0.9878 C 0 0 0 0 0 0 -0.0068 0.0198 1.3756 O 0 0 0 0 0 0 -3.2083 6.4252 1.3947 O 0 0 0 0 0 0 -2.8079 7.5999 0.7361 C 0 0 0 0 0 0 -1.6237 7.3471 0.0244 O 0 0 0 0 0 0 4.0208 1.4620 1.1624 C 0 0 0 0 0 0 4.6412 2.7664 0.3129 S 0 0 0 0 0 0 4.1966 1.2788 2.4921 N 0 0 0 0 0 0 5.0506 2.0655 3.3698 C 0 0 0 0 0 0 4.6557 1.7799 4.8220 C 0 0 2 0 0 0 3.6456 2.1470 5.0162 H 0 0 0 0 0 0 5.6217 2.3423 5.8631 C 0 0 0 0 0 0 5.5260 1.3574 7.0224 C 0 0 0 0 0 0 4.6521 0.2211 6.4869 C 0 0 0 0 0 0 4.6850 0.3843 5.0777 O 0 0 0 0 0 0 6.4032 -2.7597 3.9185 H 0 0 0 0 0 0 3.9825 -1.9564 3.5913 H 0 0 0 0 0 0 7.8429 -2.5195 1.6892 H 0 0 0 0 0 0 2.3672 -1.1340 1.6769 H 0 0 0 0 0 0 2.9372 -1.4710 0.0740 H 0 0 0 0 0 0 1.7054 -0.0187 -0.7960 H 0 0 0 0 0 0 2.6697 1.3528 -1.2222 H 0 0 0 0 0 0 1.6855 3.4865 -0.9274 H 0 0 0 0 0 0 0.5041 5.7471 -0.8746 H 0 0 0 0 0 0 -2.9770 3.7301 2.1308 H 0 0 0 0 0 0 -2.6332 8.3893 1.4681 H 0 0 0 0 0 0 -3.5895 7.9168 0.0444 H 0 0 0 0 0 0 3.8009 0.4416 2.8950 H 0 0 0 0 0 0 6.0886 1.7844 3.1879 H 0 0 0 0 0 0 4.9554 3.1331 3.1676 H 0 0 0 0 0 0 6.6410 2.3485 5.4747 H 0 0 0 0 0 0 5.3677 3.3631 6.1506 H 0 0 0 0 0 0 6.5178 0.9908 7.2895 H 0 0 0 0 0 0 5.0849 1.8074 7.9125 H 0 0 0 0 0 0 5.0128 -0.7643 6.7831 H 0 0 0 0 0 0 3.6240 0.3270 6.8372 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00890948 > 28_S_33_27_30_29 > 20.9071 > 8.36714e-05 > 1 > 28_S_33_27_30_29 $$$$ ZINC00890948 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 6.4861 -2.0882 2.6887 C 0 0 0 0 0 0 5.0930 -1.8673 2.4859 C 0 0 0 0 0 0 4.8034 -1.3568 1.2449 C 0 0 0 0 0 0 6.2514 -1.1620 0.2897 S 0 0 0 0 0 0 7.2396 -1.7562 1.5941 C 0 0 0 0 0 0 3.4589 -0.9848 0.6910 C 0 0 0 0 0 0 3.0772 0.4453 0.7217 N 0 0 0 0 0 0 1.9509 0.7579 -0.1783 C 0 0 0 0 0 0 0.9568 1.7983 0.3392 C 0 0 0 0 0 0 0.7730 3.0038 -0.3652 C 0 0 0 0 0 0 -0.1383 3.9536 0.1317 C 0 0 0 0 0 0 -0.3312 5.1750 -0.5564 C 0 0 0 0 0 0 -1.2501 6.0853 -0.0160 C 0 0 0 0 0 0 -1.9436 5.8105 1.1425 C 0 0 0 0 0 0 -1.7654 4.6077 1.8394 C 0 0 0 0 0 0 -0.8489 3.6575 1.3346 C 0 0 0 0 0 0 -0.6663 2.4966 1.9961 N 0 0 0 0 0 0 1.0088 -0.0956 1.7931 H 0 0 0 0 0 0 0.2066 1.5982 1.5157 C 0 0 0 0 0 0 0.3657 0.4456 2.2160 O 0 0 0 0 0 0 -2.7601 6.8522 1.4420 O 0 0 0 0 0 0 -2.5565 7.8026 0.4277 C 0 0 0 0 0 0 -1.6075 7.3069 -0.4821 O 0 0 0 0 0 0 3.8343 1.4205 1.3123 C 0 0 0 0 0 0 4.3645 2.8182 0.5606 S 0 0 0 0 0 0 3.9584 1.1601 2.6342 N 0 0 0 0 0 0 4.6583 1.9817 3.6086 C 0 0 0 0 0 0 4.2579 1.5063 5.0083 C 0 0 2 0 0 0 3.2023 1.7209 5.1898 H 0 0 0 0 0 0 5.1062 2.0795 6.1424 C 0 0 0 0 0 0 5.1304 0.9655 7.1827 C 0 0 0 0 0 0 4.4030 -0.2005 6.5105 C 0 0 0 0 0 0 4.4581 0.1049 5.1258 O 0 0 0 0 0 0 6.8783 -2.4754 3.6183 H 0 0 0 0 0 0 4.3664 -2.0762 3.2584 H 0 0 0 0 0 0 8.3113 -1.8203 1.4704 H 0 0 0 0 0 0 2.6909 -1.5529 1.2164 H 0 0 0 0 0 0 3.4175 -1.3228 -0.3457 H 0 0 0 0 0 0 1.3891 -0.1493 -0.4053 H 0 0 0 0 0 0 2.3628 1.0958 -1.1307 H 0 0 0 0 0 0 1.3377 3.2039 -1.2638 H 0 0 0 0 0 0 0.2050 5.4108 -1.4629 H 0 0 0 0 0 0 -2.3131 4.4048 2.7449 H 0 0 0 0 0 0 -2.1923 8.7326 0.8658 H 0 0 0 0 0 0 -3.4972 7.9917 -0.0908 H 0 0 0 0 0 0 3.6306 0.2701 2.9768 H 0 0 0 0 0 0 5.7322 1.8708 3.4527 H 0 0 0 0 0 0 4.4107 3.0375 3.4892 H 0 0 0 0 0 0 6.1222 2.2808 5.7998 H 0 0 0 0 0 0 4.6937 3.0117 6.5295 H 0 0 0 0 0 0 6.1599 0.6929 7.4177 H 0 0 0 0 0 0 4.6405 1.2547 8.1130 H 0 0 0 0 0 0 4.8623 -1.1655 6.7268 H 0 0 0 0 0 0 3.3600 -0.2404 6.8294 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00890948 > 28_S_33_27_30_29 > -24.3757 > 0.000103724 > 1 > 28_S_33_27_30_29 $$$$ ZINC00891151 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.2329 3.2903 -2.6750 C 0 0 0 0 0 0 -4.1775 4.0775 -2.1513 O 0 0 0 0 0 0 -3.2571 3.5068 -1.3516 C 0 0 0 0 0 0 -3.2936 2.3142 -1.0329 O 0 0 0 0 0 0 -2.1993 4.4684 -0.8867 C 0 0 0 0 0 0 -2.4506 5.8614 -0.9849 C 0 0 0 0 0 0 -1.5152 6.8073 -0.5280 C 0 0 0 0 0 0 -0.3109 6.3767 0.0494 C 0 0 0 0 0 0 -0.0378 5.0025 0.1525 C 0 0 0 0 0 0 -0.9512 4.0377 -0.3385 C 0 0 0 0 0 0 -0.6569 2.6472 -0.1982 N 0 0 0 0 0 0 0.4596 1.9336 -0.5143 C 0 0 0 0 0 0 1.7979 2.5704 -1.2994 S 0 0 0 0 0 0 0.2755 0.6019 -0.2189 N 0 0 0 0 0 0 -0.7192 0.1148 0.7609 C 0 0 0 0 0 0 -1.9356 -0.5178 0.0666 C 0 0 0 0 0 0 -1.7159 -1.9090 -0.0482 O 0 0 0 0 0 0 1.1258 -0.4820 -0.7544 C 0 0 0 0 0 0 2.0187 -1.1375 0.2927 C 0 0 0 0 0 0 3.1424 -0.4425 0.7831 C 0 0 0 0 0 0 3.9712 -1.0619 1.7382 C 0 0 0 0 0 0 5.0975 -0.3851 2.2467 C 0 0 0 0 0 0 5.9208 -1.0029 3.2047 C 0 0 0 0 0 0 5.6259 -2.3213 3.6363 C 0 0 0 0 0 0 4.4920 -2.9846 3.1289 C 0 0 0 0 0 0 3.6502 -2.3733 2.1759 C 0 0 0 0 0 0 2.5709 -3.0319 1.6989 N 0 0 0 0 0 0 -0.0749 -2.5965 0.2064 H 0 0 0 0 0 0 1.7742 -2.4404 0.7867 C 0 0 0 0 0 0 0.6917 -3.1470 0.3650 O 0 0 0 0 0 0 6.4241 -2.9682 4.5529 O 0 0 0 0 0 0 7.7092 -2.3833 4.7290 C 0 0 0 0 0 0 7.5611 -0.8620 4.8863 C 0 0 0 0 0 0 7.0050 -0.3125 3.6970 O 0 0 0 0 0 0 -4.8433 2.4755 -3.2867 H 0 0 0 0 0 0 -5.8367 2.8654 -1.8720 H 0 0 0 0 0 0 -5.8806 3.9054 -3.2995 H 0 0 0 0 0 0 -3.3766 6.2303 -1.4018 H 0 0 0 0 0 0 -1.7276 7.8639 -0.6100 H 0 0 0 0 0 0 0.4059 7.0984 0.4139 H 0 0 0 0 0 0 0.8922 4.6959 0.6095 H 0 0 0 0 0 0 -1.4559 2.0724 0.0246 H 0 0 0 0 0 0 -0.2624 -0.5976 1.4482 H 0 0 0 0 0 0 -1.0523 0.9139 1.4239 H 0 0 0 0 0 0 -2.8298 -0.3626 0.6726 H 0 0 0 0 0 0 -2.1292 -0.0777 -0.9131 H 0 0 0 0 0 0 -2.5043 -2.3125 -0.3907 H 0 0 0 0 0 0 0.4850 -1.2316 -1.2165 H 0 0 0 0 0 0 1.7610 -0.1568 -1.5775 H 0 0 0 0 0 0 3.3696 0.5511 0.4262 H 0 0 0 0 0 0 5.3321 0.6141 1.9114 H 0 0 0 0 0 0 4.2694 -3.9846 3.4699 H 0 0 0 0 0 0 8.3470 -2.6256 3.8776 H 0 0 0 0 0 0 8.1749 -2.8142 5.6153 H 0 0 0 0 0 0 8.5326 -0.4020 5.0670 H 0 0 0 0 0 0 6.9248 -0.6205 5.7390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 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 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 29 2 0 0 0 19 20 1 0 0 0 20 50 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 34 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00891151 > 18.8332 > 6.85031e-05 > 1 $$$$ ZINC00891151 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.2329 3.2903 -2.6750 C 0 0 0 0 0 0 -4.1775 4.0775 -2.1513 O 0 0 0 0 0 0 -3.2571 3.5068 -1.3516 C 0 0 0 0 0 0 -3.2936 2.3142 -1.0329 O 0 0 0 0 0 0 -2.1993 4.4684 -0.8867 C 0 0 0 0 0 0 -2.4506 5.8614 -0.9849 C 0 0 0 0 0 0 -1.5152 6.8073 -0.5280 C 0 0 0 0 0 0 -0.3109 6.3767 0.0494 C 0 0 0 0 0 0 -0.0378 5.0025 0.1525 C 0 0 0 0 0 0 -0.9512 4.0377 -0.3385 C 0 0 0 0 0 0 -0.6569 2.6472 -0.1982 N 0 0 0 0 0 0 0.4596 1.9336 -0.5143 C 0 0 0 0 0 0 1.7979 2.5704 -1.2994 S 0 0 0 0 0 0 0.2755 0.6019 -0.2189 N 0 0 0 0 0 0 -0.7192 0.1148 0.7609 C 0 0 0 0 0 0 -1.9356 -0.5178 0.0666 C 0 0 0 0 0 0 -1.7159 -1.9090 -0.0482 O 0 0 0 0 0 0 1.1258 -0.4820 -0.7544 C 0 0 0 0 0 0 2.0187 -1.1375 0.2927 C 0 0 0 0 0 0 3.1424 -0.4425 0.7831 C 0 0 0 0 0 0 3.9712 -1.0619 1.7382 C 0 0 0 0 0 0 5.0975 -0.3851 2.2467 C 0 0 0 0 0 0 5.9208 -1.0029 3.2047 C 0 0 0 0 0 0 5.6259 -2.3213 3.6363 C 0 0 0 0 0 0 4.4920 -2.9846 3.1289 C 0 0 0 0 0 0 3.6502 -2.3733 2.1759 C 0 0 0 0 0 0 2.5709 -3.0319 1.6989 N 0 0 0 0 0 0 -0.0749 -2.5965 0.2064 H 0 0 0 0 0 0 1.7742 -2.4404 0.7867 C 0 0 0 0 0 0 0.6917 -3.1470 0.3650 O 0 0 0 0 0 0 6.4241 -2.9682 4.5529 O 0 0 0 0 0 0 7.7092 -2.3833 4.7290 C 0 0 0 0 0 0 7.5611 -0.8620 4.8863 C 0 0 0 0 0 0 7.0050 -0.3125 3.6970 O 0 0 0 0 0 0 -4.8433 2.4755 -3.2867 H 0 0 0 0 0 0 -5.8367 2.8654 -1.8720 H 0 0 0 0 0 0 -5.8806 3.9054 -3.2995 H 0 0 0 0 0 0 -3.3766 6.2303 -1.4018 H 0 0 0 0 0 0 -1.7276 7.8639 -0.6100 H 0 0 0 0 0 0 0.4059 7.0984 0.4139 H 0 0 0 0 0 0 0.8922 4.6959 0.6095 H 0 0 0 0 0 0 -1.4559 2.0724 0.0246 H 0 0 0 0 0 0 -0.2624 -0.5976 1.4482 H 0 0 0 0 0 0 -1.0523 0.9139 1.4239 H 0 0 0 0 0 0 -2.8298 -0.3626 0.6726 H 0 0 0 0 0 0 -2.1292 -0.0777 -0.9131 H 0 0 0 0 0 0 -2.5043 -2.3125 -0.3907 H 0 0 0 0 0 0 0.4850 -1.2316 -1.2165 H 0 0 0 0 0 0 1.7610 -0.1568 -1.5775 H 0 0 0 0 0 0 3.3696 0.5511 0.4262 H 0 0 0 0 0 0 5.3321 0.6141 1.9114 H 0 0 0 0 0 0 4.2694 -3.9846 3.4699 H 0 0 0 0 0 0 8.3470 -2.6256 3.8776 H 0 0 0 0 0 0 8.1749 -2.8142 5.6153 H 0 0 0 0 0 0 8.5326 -0.4020 5.0670 H 0 0 0 0 0 0 6.9248 -0.6205 5.7390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 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 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 29 2 0 0 0 19 20 1 0 0 0 20 50 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 34 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00891151 > 18.8332 > 6.85031e-05 > 1 $$$$ ZINC00891264 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 3.5980 -2.3176 -3.9864 C 0 0 0 0 0 0 3.4731 -3.3189 -4.9690 C 0 0 0 0 0 0 2.6019 -3.1333 -6.0581 C 0 0 0 0 0 0 1.8587 -1.9435 -6.1688 C 0 0 0 0 0 0 1.9807 -0.9401 -5.1875 C 0 0 0 0 0 0 2.8347 -1.1303 -4.0806 C 0 0 0 0 0 0 2.9651 -0.0719 -3.1439 N 0 0 0 0 0 0 2.9388 -0.1018 -1.7840 C 0 0 0 0 0 0 2.5049 -1.4384 -0.8686 S 0 0 0 0 0 0 3.1635 1.1588 -1.2910 N 0 0 0 0 0 0 2.7400 1.5811 0.0588 C 0 0 0 0 0 0 1.2475 1.8900 0.1512 C 0 0 0 0 0 0 0.4385 1.1525 0.9444 C 0 0 0 0 0 0 -0.9906 1.4321 1.0825 C 0 0 0 0 0 0 -1.8446 0.6608 1.8938 C 0 0 0 0 0 0 -3.2113 0.9896 1.9879 C 0 0 0 0 0 0 -3.7292 2.0836 1.2427 C 0 0 0 0 0 0 -2.8672 2.8574 0.4407 C 0 0 0 0 0 0 -1.4998 2.5273 0.3615 C 0 0 0 0 0 0 -0.6116 3.2818 -0.4434 N 0 0 0 0 0 0 -0.9803 4.0663 -0.9551 H 0 0 0 0 0 0 0.7038 3.0365 -0.6013 C 0 0 0 0 0 0 1.3605 3.7531 -1.3528 O 0 0 0 0 0 0 -5.0644 2.4141 1.2920 O 0 0 0 0 0 0 -5.9033 1.3947 1.8244 C 0 0 0 0 0 0 -5.2752 0.8317 3.1086 C 0 0 0 0 0 0 -4.0224 0.2310 2.8004 O 0 0 0 0 0 0 4.0632 2.1212 -1.9610 C 0 0 0 0 0 0 5.5314 1.6626 -1.9159 C 0 0 1 0 0 0 5.6552 0.6817 -2.3791 H 0 0 0 0 0 0 6.5091 2.6512 -2.5437 C 0 0 0 0 0 0 7.8187 2.3635 -1.8224 C 0 0 0 0 0 0 7.4056 1.5196 -0.6131 C 0 0 0 0 0 0 5.9887 1.6047 -0.5770 O 0 0 0 0 0 0 2.4850 -4.0939 -7.0036 F 0 0 0 0 0 0 4.2787 -2.4714 -3.1612 H 0 0 0 0 0 0 4.0462 -4.2307 -4.8908 H 0 0 0 0 0 0 1.1961 -1.8049 -7.0100 H 0 0 0 0 0 0 1.4042 -0.0318 -5.2865 H 0 0 0 0 0 0 2.9963 0.8573 -3.5305 H 0 0 0 0 0 0 3.2835 2.4731 0.3716 H 0 0 0 0 0 0 3.0148 0.8260 0.7958 H 0 0 0 0 0 0 0.8396 0.3181 1.5012 H 0 0 0 0 0 0 -1.4568 -0.1786 2.4518 H 0 0 0 0 0 0 -3.2683 3.6925 -0.1138 H 0 0 0 0 0 0 -6.0447 0.6061 1.0838 H 0 0 0 0 0 0 -6.8847 1.8195 2.0357 H 0 0 0 0 0 0 -5.9273 0.0798 3.5532 H 0 0 0 0 0 0 -5.1363 1.6193 3.8507 H 0 0 0 0 0 0 3.7520 2.2953 -2.9907 H 0 0 0 0 0 0 3.9823 3.1002 -1.4876 H 0 0 0 0 0 0 6.5842 2.5391 -3.6256 H 0 0 0 0 0 0 6.1959 3.6746 -2.3320 H 0 0 0 0 0 0 8.5153 1.8121 -2.4547 H 0 0 0 0 0 0 8.3048 3.2904 -1.5160 H 0 0 0 0 0 0 7.6996 0.4780 -0.7511 H 0 0 0 0 0 0 7.8447 1.8762 0.3191 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00891264 > 29_R_34_28_31_30 > 36.1156 > 8.47877e-05 > 1 > 29_R_34_28_31_30 $$$$ ZINC00891264 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 4.1463 -3.3051 -3.9393 C 0 0 0 0 0 0 4.3187 -4.2486 -4.9707 C 0 0 0 0 0 0 3.8842 -3.9535 -6.2760 C 0 0 0 0 0 0 3.2818 -2.7121 -6.5526 C 0 0 0 0 0 0 3.1072 -1.7661 -5.5234 C 0 0 0 0 0 0 3.5190 -2.0663 -4.2078 C 0 0 0 0 0 0 3.3751 -1.0665 -3.2108 N 0 0 0 0 0 0 2.7559 -1.1311 -1.9994 C 0 0 0 0 0 0 2.0208 -2.5052 -1.3823 S 0 0 0 0 0 0 2.8941 0.0625 -1.3327 N 0 0 0 0 0 0 2.7906 0.1818 0.1380 C 0 0 0 0 0 0 1.6183 1.0302 0.6138 C 0 0 0 0 0 0 0.3137 0.5000 0.5633 C 0 0 0 0 0 0 -0.7640 1.2844 1.0173 C 0 0 0 0 0 0 -2.0774 0.7759 0.9803 C 0 0 0 0 0 0 -3.1516 1.5576 1.4412 C 0 0 0 0 0 0 -2.9083 2.8702 1.9202 C 0 0 0 0 0 0 -1.5903 3.3641 1.9633 C 0 0 0 0 0 0 -0.5011 2.5877 1.5147 C 0 0 0 0 0 0 0.7543 3.0868 1.5583 N 0 0 0 0 0 0 3.6141 2.5456 0.5107 H 0 0 0 0 0 0 1.7872 2.3380 1.1251 C 0 0 0 0 0 0 3.0213 2.9079 1.1621 O 0 0 0 0 0 0 -3.9377 3.6744 2.3553 O 0 0 0 0 0 0 -5.2330 3.2411 1.9557 C 0 0 0 0 0 0 -5.3690 1.7314 2.2071 C 0 0 0 0 0 0 -4.4224 1.0303 1.4084 O 0 0 0 0 0 0 3.0088 1.3546 -2.0438 C 0 0 0 0 0 0 4.4499 1.8874 -2.0467 C 0 0 1 0 0 0 5.1516 1.1312 -2.4047 H 0 0 0 0 0 0 4.6236 3.1804 -2.8383 C 0 0 0 0 0 0 5.8101 3.8591 -2.1681 C 0 0 0 0 0 0 5.9909 3.0934 -0.8556 C 0 0 0 0 0 0 4.8203 2.2952 -0.7410 O 0 0 0 0 0 0 4.0533 -4.8585 -7.2673 F 0 0 0 0 0 0 4.4931 -3.5427 -2.9437 H 0 0 0 0 0 0 4.7859 -5.2001 -4.7641 H 0 0 0 0 0 0 2.9556 -2.4906 -7.5580 H 0 0 0 0 0 0 2.6436 -0.8176 -5.7524 H 0 0 0 0 0 0 3.6927 -0.1472 -3.4676 H 0 0 0 0 0 0 3.7246 0.5831 0.5270 H 0 0 0 0 0 0 2.7154 -0.7847 0.6353 H 0 0 0 0 0 0 0.1439 -0.4983 0.1866 H 0 0 0 0 0 0 -2.2681 -0.2196 0.6082 H 0 0 0 0 0 0 -1.4130 4.3604 2.3403 H 0 0 0 0 0 0 -5.3936 3.4753 0.9024 H 0 0 0 0 0 0 -5.9809 3.7909 2.5272 H 0 0 0 0 0 0 -6.3714 1.3911 1.9471 H 0 0 0 0 0 0 -5.2108 1.4976 3.2609 H 0 0 0 0 0 0 2.6339 1.2788 -3.0653 H 0 0 0 0 0 0 2.3533 2.0943 -1.5855 H 0 0 0 0 0 0 4.7802 3.0055 -3.9031 H 0 0 0 0 0 0 3.7395 3.8109 -2.7290 H 0 0 0 0 0 0 6.7119 3.7957 -2.7781 H 0 0 0 0 0 0 5.6016 4.9146 -1.9882 H 0 0 0 0 0 0 6.8670 2.4448 -0.9047 H 0 0 0 0 0 0 6.1040 3.7539 0.0049 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 43 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00891264 > 29_R_34_28_31_30 > 17.4932 > 6.7822e-05 > 1 > 29_R_34_28_31_30 $$$$ ZINC00891265 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -8.0932 2.4304 3.7606 C 0 0 0 0 0 0 -8.8701 3.2261 4.6251 C 0 0 0 0 0 0 -9.6651 2.6215 5.6161 C 0 0 0 0 0 0 -9.6779 1.2208 5.7490 C 0 0 0 0 0 0 -8.9026 0.4226 4.8852 C 0 0 0 0 0 0 -8.1256 1.0205 3.8710 C 0 0 0 0 0 0 -7.3226 0.1733 3.0644 N 0 0 0 0 0 0 -7.2005 0.1012 1.7122 C 0 0 0 0 0 0 -7.9254 1.1421 0.6168 S 0 0 0 0 0 0 -6.3119 -0.8882 1.3751 N 0 0 0 0 0 0 -5.4454 -0.8333 0.1810 C 0 0 0 0 0 0 -4.0826 -0.2163 0.4775 C 0 0 0 0 0 0 -3.9819 1.1695 0.7187 C 0 0 0 0 0 0 -2.7274 1.7245 1.0366 C 0 0 0 0 0 0 -2.6062 3.1046 1.2928 C 0 0 0 0 0 0 -1.3551 3.6555 1.6218 C 0 0 0 0 0 0 -0.2113 2.8185 1.6687 C 0 0 0 0 0 0 -0.3454 1.4388 1.4209 C 0 0 0 0 0 0 -1.5961 0.8696 1.1009 C 0 0 0 0 0 0 -1.6998 -0.4562 0.8603 N 0 0 0 0 0 0 -3.6763 -2.5409 -0.2301 H 0 0 0 0 0 0 -2.8988 -0.9853 0.5530 C 0 0 0 0 0 0 -2.9455 -2.3233 0.3203 O 0 0 0 0 0 0 1.0343 3.3265 1.9617 O 0 0 0 0 0 0 1.1352 4.7411 1.8431 C 0 0 0 0 0 0 -0.0673 5.3999 2.5366 C 0 0 0 0 0 0 -1.2687 5.0038 1.8839 O 0 0 0 0 0 0 -6.2837 -2.1808 2.0850 C 0 0 0 0 0 0 -5.2313 -2.2219 3.2065 C 0 0 2 0 0 0 -4.2848 -1.7868 2.8822 H 0 0 0 0 0 0 -4.9875 -3.6166 3.7741 C 0 0 0 0 0 0 -4.4982 -3.3462 5.1902 C 0 0 0 0 0 0 -4.8517 -1.8771 5.4338 C 0 0 0 0 0 0 -5.7037 -1.5309 4.3504 O 0 0 0 0 0 0 -10.4088 3.3866 6.4481 F 0 0 0 0 0 0 -7.4752 2.9119 3.0169 H 0 0 0 0 0 0 -8.8546 4.3018 4.5333 H 0 0 0 0 0 0 -10.2817 0.7629 6.5181 H 0 0 0 0 0 0 -8.9133 -0.6514 5.0030 H 0 0 0 0 0 0 -6.7948 -0.5364 3.5716 H 0 0 0 0 0 0 -5.8995 -0.2635 -0.6296 H 0 0 0 0 0 0 -5.3299 -1.8301 -0.2406 H 0 0 0 0 0 0 -4.8572 1.8004 0.6678 H 0 0 0 0 0 0 -3.4724 3.7478 1.2482 H 0 0 0 0 0 0 0.5296 0.8077 1.4686 H 0 0 0 0 0 0 1.1785 5.0229 0.7900 H 0 0 0 0 0 0 2.0669 5.0686 2.3043 H 0 0 0 0 0 0 0.0166 6.4858 2.4932 H 0 0 0 0 0 0 -0.1084 5.1203 3.5904 H 0 0 0 0 0 0 -7.2709 -2.4221 2.4834 H 0 0 0 0 0 0 -6.0667 -2.9752 1.3711 H 0 0 0 0 0 0 -5.9217 -4.1786 3.8115 H 0 0 0 0 0 0 -4.2731 -4.1885 3.1806 H 0 0 0 0 0 0 -4.9943 -4.0031 5.9054 H 0 0 0 0 0 0 -3.4225 -3.5016 5.2814 H 0 0 0 0 0 0 -5.3450 -1.7154 6.3927 H 0 0 0 0 0 0 -3.9560 -1.2543 5.4017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 43 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00891265 > 29_S_34_28_31_30 > 15.4367 > 8.56694e-05 > 1 > 29_S_34_28_31_30 $$$$ ZINC00891265 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -8.0932 2.4304 3.7606 C 0 0 0 0 0 0 -8.8701 3.2261 4.6251 C 0 0 0 0 0 0 -9.6651 2.6215 5.6161 C 0 0 0 0 0 0 -9.6779 1.2208 5.7490 C 0 0 0 0 0 0 -8.9026 0.4226 4.8852 C 0 0 0 0 0 0 -8.1256 1.0205 3.8710 C 0 0 0 0 0 0 -7.3226 0.1733 3.0644 N 0 0 0 0 0 0 -7.2005 0.1012 1.7122 C 0 0 0 0 0 0 -7.9254 1.1421 0.6168 S 0 0 0 0 0 0 -6.3119 -0.8882 1.3751 N 0 0 0 0 0 0 -5.4454 -0.8333 0.1810 C 0 0 0 0 0 0 -4.0826 -0.2163 0.4775 C 0 0 0 0 0 0 -3.9819 1.1695 0.7187 C 0 0 0 0 0 0 -2.7274 1.7245 1.0366 C 0 0 0 0 0 0 -2.6062 3.1046 1.2928 C 0 0 0 0 0 0 -1.3551 3.6555 1.6218 C 0 0 0 0 0 0 -0.2113 2.8185 1.6687 C 0 0 0 0 0 0 -0.3454 1.4388 1.4209 C 0 0 0 0 0 0 -1.5961 0.8696 1.1009 C 0 0 0 0 0 0 -1.6998 -0.4562 0.8603 N 0 0 0 0 0 0 -3.6763 -2.5409 -0.2301 H 0 0 0 0 0 0 -2.8988 -0.9853 0.5530 C 0 0 0 0 0 0 -2.9455 -2.3233 0.3203 O 0 0 0 0 0 0 1.0343 3.3265 1.9617 O 0 0 0 0 0 0 1.1352 4.7411 1.8431 C 0 0 0 0 0 0 -0.0673 5.3999 2.5366 C 0 0 0 0 0 0 -1.2687 5.0038 1.8839 O 0 0 0 0 0 0 -6.2837 -2.1808 2.0850 C 0 0 0 0 0 0 -5.2313 -2.2219 3.2065 C 0 0 2 0 0 0 -4.2848 -1.7868 2.8822 H 0 0 0 0 0 0 -4.9875 -3.6166 3.7741 C 0 0 0 0 0 0 -4.4982 -3.3462 5.1902 C 0 0 0 0 0 0 -4.8517 -1.8771 5.4338 C 0 0 0 0 0 0 -5.7037 -1.5309 4.3504 O 0 0 0 0 0 0 -10.4088 3.3866 6.4481 F 0 0 0 0 0 0 -7.4752 2.9119 3.0169 H 0 0 0 0 0 0 -8.8546 4.3018 4.5333 H 0 0 0 0 0 0 -10.2817 0.7629 6.5181 H 0 0 0 0 0 0 -8.9133 -0.6514 5.0030 H 0 0 0 0 0 0 -6.7948 -0.5364 3.5716 H 0 0 0 0 0 0 -5.8995 -0.2635 -0.6296 H 0 0 0 0 0 0 -5.3299 -1.8301 -0.2406 H 0 0 0 0 0 0 -4.8572 1.8004 0.6678 H 0 0 0 0 0 0 -3.4724 3.7478 1.2482 H 0 0 0 0 0 0 0.5296 0.8077 1.4686 H 0 0 0 0 0 0 1.1785 5.0229 0.7900 H 0 0 0 0 0 0 2.0669 5.0686 2.3043 H 0 0 0 0 0 0 0.0166 6.4858 2.4932 H 0 0 0 0 0 0 -0.1084 5.1203 3.5904 H 0 0 0 0 0 0 -7.2709 -2.4221 2.4834 H 0 0 0 0 0 0 -6.0667 -2.9752 1.3711 H 0 0 0 0 0 0 -5.9217 -4.1786 3.8115 H 0 0 0 0 0 0 -4.2731 -4.1885 3.1806 H 0 0 0 0 0 0 -4.9943 -4.0031 5.9054 H 0 0 0 0 0 0 -3.4225 -3.5016 5.2814 H 0 0 0 0 0 0 -5.3450 -1.7154 6.3927 H 0 0 0 0 0 0 -3.9560 -1.2543 5.4017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 43 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00891265 > 29_S_34_28_31_30 > 15.4367 > 8.56694e-05 > 1 > 29_S_34_28_31_30 $$$$ ZINC00891447 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 2.5866 3.0507 0.4544 C 0 0 0 0 0 0 1.1739 3.0102 0.6396 C 0 0 0 0 0 0 0.5240 2.2832 -0.3257 C 0 0 0 0 0 0 1.6531 1.6107 -1.4755 S 0 0 0 0 0 0 2.9963 2.3473 -0.6473 C 0 0 0 0 0 0 -0.9531 2.0290 -0.4374 C 0 0 0 0 0 0 -1.6863 2.6063 -1.5941 N 0 0 0 0 0 0 -2.9333 1.8747 -1.8958 C 0 0 0 0 0 0 -4.1848 2.7118 -1.6454 C 0 0 0 0 0 0 -4.9218 3.1880 -2.6738 C 0 0 0 0 0 0 -6.1367 3.9760 -2.4672 C 0 0 0 0 0 0 -6.9029 4.4904 -3.5305 C 0 0 0 0 0 0 -8.0661 5.2383 -3.2614 C 0 0 0 0 0 0 -8.4484 5.4934 -1.9163 C 0 0 0 0 0 0 -7.6829 4.9670 -0.8570 C 0 0 0 0 0 0 -6.5274 4.2109 -1.1363 C 0 0 0 0 0 0 -5.7354 3.6740 -0.0919 N 0 0 0 0 0 0 -6.0239 3.8356 0.8589 H 0 0 0 0 0 0 -4.6130 2.9467 -0.2544 C 0 0 0 0 0 0 -4.0208 2.5255 0.7358 O 0 0 0 0 0 0 -9.5643 6.2427 -1.6201 O 0 0 0 0 0 0 -10.0611 7.0139 -2.7086 C 0 0 0 0 0 0 -10.1209 6.1405 -3.9712 C 0 0 0 0 0 0 -8.8073 5.7166 -4.3176 O 0 0 0 0 0 0 -1.1975 3.5740 -2.4353 C 0 0 0 0 0 0 -1.4864 3.6804 -4.0829 S 0 0 0 0 0 0 -0.5903 4.5488 -1.7187 N 0 0 0 0 0 0 0.0324 5.7585 -2.2377 C 0 0 0 0 0 0 1.1669 6.1570 -1.2903 C 0 0 1 0 0 0 1.9442 5.3897 -1.2919 H 0 0 0 0 0 0 1.7864 7.5220 -1.5764 C 0 0 0 0 0 0 2.2826 7.9848 -0.2121 C 0 0 0 0 0 0 1.6811 6.9790 0.7736 C 0 0 0 0 0 0 0.6740 6.3074 0.0321 O 0 0 0 0 0 0 3.2406 3.5855 1.1281 H 0 0 0 0 0 0 0.6888 3.5155 1.4629 H 0 0 0 0 0 0 4.0002 2.2049 -1.0212 H 0 0 0 0 0 0 -1.0944 0.9479 -0.4349 H 0 0 0 0 0 0 -1.4419 2.3853 0.4698 H 0 0 0 0 0 0 -2.9271 1.5094 -2.9230 H 0 0 0 0 0 0 -3.0164 0.9771 -1.2821 H 0 0 0 0 0 0 -4.6145 3.0022 -3.6927 H 0 0 0 0 0 0 -6.6080 4.3091 -4.5535 H 0 0 0 0 0 0 -7.9870 5.1574 0.1613 H 0 0 0 0 0 0 -11.0545 7.3840 -2.4548 H 0 0 0 0 0 0 -9.4226 7.8840 -2.8686 H 0 0 0 0 0 0 -10.7614 5.2717 -3.8125 H 0 0 0 0 0 0 -10.5410 6.7042 -4.8043 H 0 0 0 0 0 0 -0.4806 4.3885 -0.7274 H 0 0 0 0 0 0 0.4377 5.6098 -3.2392 H 0 0 0 0 0 0 -0.7206 6.5446 -2.2983 H 0 0 0 0 0 0 2.5789 7.4691 -2.3235 H 0 0 0 0 0 0 1.0264 8.2141 -1.9417 H 0 0 0 0 0 0 3.3713 7.9855 -0.1513 H 0 0 0 0 0 0 1.9348 8.9970 -0.0026 H 0 0 0 0 0 0 2.4334 6.2558 1.0927 H 0 0 0 0 0 0 1.2688 7.4555 1.6635 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00891447 > 29_R_34_28_31_30 > 15.2182 > 9.73566e-05 > 1 > 29_R_34_28_31_30 $$$$ ZINC00891447 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 2.8520 2.7684 -0.2050 C 0 0 0 0 0 0 1.4848 2.6199 0.1690 C 0 0 0 0 0 0 0.7255 2.0071 -0.7964 C 0 0 0 0 0 0 1.6948 1.5795 -2.1840 S 0 0 0 0 0 0 3.1190 2.2589 -1.4481 C 0 0 0 0 0 0 -0.7424 1.6957 -0.7479 C 0 0 0 0 0 0 -1.6666 2.5490 -1.5324 N 0 0 0 0 0 0 -3.0089 1.9477 -1.6601 C 0 0 0 0 0 0 -4.1884 2.9109 -1.5242 C 0 0 0 0 0 0 -5.0863 3.0793 -2.5982 C 0 0 0 0 0 0 -6.1706 3.9675 -2.4550 C 0 0 0 0 0 0 -7.0777 4.1571 -3.5164 C 0 0 0 0 0 0 -8.1641 5.0378 -3.3701 C 0 0 0 0 0 0 -8.3266 5.7546 -2.1572 C 0 0 0 0 0 0 -7.4200 5.5509 -1.0992 C 0 0 0 0 0 0 -6.3314 4.6625 -1.2271 C 0 0 0 0 0 0 -5.4688 4.4912 -0.2007 N 0 0 0 0 0 0 -2.8458 2.9872 0.4286 H 0 0 0 0 0 0 -4.4306 3.6464 -0.3439 C 0 0 0 0 0 0 -3.5782 3.5089 0.7034 O 0 0 0 0 0 0 -9.3626 6.6454 -1.9870 O 0 0 0 0 0 0 -9.9954 7.0486 -3.1961 C 0 0 0 0 0 0 -10.2751 5.8121 -4.0642 C 0 0 0 0 0 0 -9.0443 5.1906 -4.4171 O 0 0 0 0 0 0 -1.2791 3.6414 -2.2642 C 0 0 0 0 0 0 -1.7127 3.9408 -3.8529 S 0 0 0 0 0 0 -0.6234 4.5206 -1.4708 N 0 0 0 0 0 0 -0.1017 5.8227 -1.8591 C 0 0 0 0 0 0 1.1182 6.1224 -0.9832 C 0 0 1 0 0 0 1.9284 5.4330 -1.2279 H 0 0 0 0 0 0 1.6335 7.5552 -1.0851 C 0 0 0 0 0 0 2.2894 7.7365 0.2660 C 0 0 0 0 0 0 1.3256 6.9884 1.1818 C 0 0 0 0 0 0 0.7922 5.9275 0.3935 O 0 0 0 0 0 0 3.5786 3.2379 0.4429 H 0 0 0 0 0 0 1.1133 2.9745 1.1203 H 0 0 0 0 0 0 4.0611 2.2336 -1.9774 H 0 0 0 0 0 0 -0.8745 0.6661 -1.0842 H 0 0 0 0 0 0 -1.0703 1.7073 0.2918 H 0 0 0 0 0 0 -3.0652 1.4442 -2.6266 H 0 0 0 0 0 0 -3.1433 1.1628 -0.9142 H 0 0 0 0 0 0 -4.9363 2.5465 -3.5260 H 0 0 0 0 0 0 -6.9504 3.6234 -4.4462 H 0 0 0 0 0 0 -7.5569 6.0941 -0.1761 H 0 0 0 0 0 0 -10.9260 7.5618 -2.9535 H 0 0 0 0 0 0 -9.3617 7.7606 -3.7269 H 0 0 0 0 0 0 -10.9105 5.1014 -3.5337 H 0 0 0 0 0 0 -10.8002 6.0980 -4.9755 H 0 0 0 0 0 0 -0.3986 4.2359 -0.5290 H 0 0 0 0 0 0 0.1894 5.8538 -2.9096 H 0 0 0 0 0 0 -0.8823 6.5694 -1.7096 H 0 0 0 0 0 0 2.3184 7.7021 -1.9207 H 0 0 0 0 0 0 0.8050 8.2568 -1.1934 H 0 0 0 0 0 0 3.2681 7.2546 0.2773 H 0 0 0 0 0 0 2.4186 8.7821 0.5470 H 0 0 0 0 0 0 1.8113 6.6126 2.0828 H 0 0 0 0 0 0 0.5058 7.6405 1.4863 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00891447 > 29_R_34_28_31_30 > 1.06444 > 7.14402e-05 > 1 > 29_R_34_28_31_30 $$$$ ZINC00891524 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.3631 -3.5443 0.9726 C 0 0 0 0 0 0 -7.0055 -2.4334 2.4268 C 0 0 0 0 0 0 -5.1503 -1.1248 1.4818 C 0 0 0 0 0 0 -4.4174 -0.7384 0.1742 C 0 0 0 0 0 0 -3.7916 0.5962 0.2406 N 0 0 0 0 0 0 -4.7345 1.7430 0.2263 C 0 0 0 0 0 0 -5.6080 1.8391 -1.0238 C 0 0 0 0 0 0 -5.2433 2.6348 -2.0541 C 0 0 0 0 0 0 -6.0990 2.8433 -3.2220 C 0 0 0 0 0 0 -5.7089 3.6300 -4.3229 C 0 0 0 0 0 0 -6.5810 3.7895 -5.4176 C 0 0 0 0 0 0 -7.8624 3.1765 -5.3971 C 0 0 0 0 0 0 -8.2420 2.3799 -4.2988 C 0 0 0 0 0 0 -7.3579 2.2150 -3.2142 C 0 0 0 0 0 0 -7.7135 1.4173 -2.0987 N 0 0 0 0 0 0 -8.6210 0.9791 -2.1125 H 0 0 0 0 0 0 -6.9199 1.1557 -1.0424 C 0 0 0 0 0 0 -7.2861 0.3418 -0.1899 O 0 0 0 0 0 0 -8.7473 3.3349 -6.4381 O 0 0 0 0 0 0 -8.4404 4.4156 -7.3135 C 0 0 0 0 0 0 -6.9455 4.3803 -7.6685 C 0 0 0 0 0 0 -6.1696 4.5511 -6.4865 O 0 0 0 0 0 0 -2.4857 0.7589 0.6251 C 0 0 0 0 0 0 -1.6236 -0.3557 1.5310 S 0 0 0 0 0 0 -1.9569 1.8502 0.0104 N 0 0 0 0 0 0 -0.6586 2.4165 0.1359 C 0 0 0 0 0 0 0.0219 2.7944 -1.0414 C 0 0 0 0 0 0 1.2902 3.4028 -0.9638 C 0 0 0 0 0 0 1.8778 3.6532 0.2914 C 0 0 0 0 0 0 1.1939 3.3018 1.4701 C 0 0 0 0 0 0 -0.0738 2.6937 1.3943 C 0 0 0 0 0 0 1.9018 3.6251 3.0086 Cl 0 0 0 0 0 0 -4.6803 -3.8299 1.7750 H 0 0 0 0 0 0 -6.0749 -4.3593 0.8315 H 0 0 0 0 0 0 -4.7853 -3.4645 0.0514 H 0 0 0 0 0 0 -7.5856 -1.5218 2.5818 H 0 0 0 0 0 0 -7.7161 -3.2396 2.2383 H 0 0 0 0 0 0 -6.4745 -2.6592 3.3533 H 0 0 0 0 0 0 -4.4361 -1.3455 2.2769 H 0 0 0 0 0 0 -5.7417 -0.2832 1.8408 H 0 0 0 0 0 0 -5.0930 -0.7717 -0.6770 H 0 0 0 0 0 0 -3.6640 -1.4883 -0.0719 H 0 0 0 0 0 0 -5.3837 1.6979 1.1003 H 0 0 0 0 0 0 -4.2214 2.6983 0.3461 H 0 0 0 0 0 0 -4.3113 3.1790 -2.0272 H 0 0 0 0 0 0 -4.7426 4.1120 -4.3425 H 0 0 0 0 0 0 -9.2149 1.9110 -4.3020 H 0 0 0 0 0 0 -8.7044 5.3628 -6.8408 H 0 0 0 0 0 0 -9.0473 4.3244 -8.2145 H 0 0 0 0 0 0 -6.7025 5.1792 -8.3692 H 0 0 0 0 0 0 -6.6838 3.4373 -8.1506 H 0 0 0 0 0 0 -2.5450 2.2691 -0.6914 H 0 0 0 0 0 0 -0.4128 2.6113 -2.0137 H 0 0 0 0 0 0 1.8155 3.6796 -1.8669 H 0 0 0 0 0 0 2.8508 4.1199 0.3532 H 0 0 0 0 0 0 -0.5849 2.4438 2.3124 H 0 0 0 0 0 0 -6.0651 -2.2764 1.2917 N 0 3 0 0 0 0 -6.6410 -2.0260 0.4957 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 57 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 22 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 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00891524 > 50.997 > 6.85074e-05 > 1 $$$$ ZINC00891753 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -16.1092 4.0957 1.9597 C 0 0 0 0 0 0 -14.7784 4.1128 1.4640 O 0 0 0 0 0 0 -13.8221 3.3902 2.1434 C 0 0 0 0 0 0 -14.0747 2.6436 3.3234 C 0 0 0 0 0 0 -13.0356 1.9320 3.9563 C 0 0 0 0 0 0 -11.7370 1.9607 3.4160 C 0 0 0 0 0 0 -10.6109 1.2468 4.0167 C 0 0 0 0 0 0 -9.3687 1.2759 3.4810 C 0 0 0 0 0 0 -9.1074 2.0516 2.2566 C 0 0 0 0 0 0 -8.0065 2.1379 1.7176 O 0 0 0 0 0 0 -10.1612 2.7015 1.7244 N 0 0 0 0 0 0 -9.9841 3.2275 0.8845 H 0 0 0 0 0 0 -11.4785 2.6958 2.2460 C 0 0 0 0 0 0 -12.5155 3.4087 1.6126 C 0 0 0 0 0 0 -8.1964 0.5251 4.1035 C 0 0 0 0 0 0 -8.4928 -0.5727 5.0557 N 0 0 2 0 0 0 -7.6646 -0.6511 6.2801 C 0 0 0 0 0 0 -8.0516 0.4641 7.2718 C 0 0 0 0 0 0 -7.2384 0.3497 8.5718 C 0 0 0 0 0 0 -5.7260 0.3488 8.2906 C 0 0 0 0 0 0 -5.3423 -0.7585 7.2942 C 0 0 0 0 0 0 -6.1447 -0.6339 5.9893 C 0 0 0 0 0 0 -9.1917 -2.0454 4.4430 S 0 0 0 0 0 0 -9.7138 -2.7964 5.5942 O 0 0 0 0 0 0 -10.0711 -1.6999 3.3173 O 0 0 0 0 0 0 -7.7736 -2.9239 3.7874 C 0 0 0 0 0 0 -7.3140 -2.6330 2.4876 C 0 0 0 0 0 0 -6.1903 -3.3141 1.9765 C 0 0 0 0 0 0 -5.5362 -4.2840 2.7631 C 0 0 0 0 0 0 -6.0050 -4.5782 4.0597 C 0 0 0 0 0 0 -7.1283 -3.8990 4.5742 C 0 0 0 0 0 0 -4.1600 -5.1128 2.1385 Cl 0 0 0 0 0 0 -16.5188 3.0846 1.9679 H 0 0 0 0 0 0 -16.7421 4.7017 1.3116 H 0 0 0 0 0 0 -16.1660 4.5179 2.9638 H 0 0 0 0 0 0 -15.0587 2.5983 3.7642 H 0 0 0 0 0 0 -13.2388 1.3629 4.8518 H 0 0 0 0 0 0 -10.8046 0.6721 4.9101 H 0 0 0 0 0 0 -12.3221 3.9749 0.7136 H 0 0 0 0 0 0 -7.5760 0.1180 3.3047 H 0 0 0 0 0 0 -7.5910 1.2927 4.5821 H 0 0 0 0 0 0 -7.8899 -1.5970 6.7751 H 0 0 0 0 0 0 -7.8883 1.4483 6.8331 H 0 0 0 0 0 0 -9.1168 0.4027 7.4995 H 0 0 0 0 0 0 -7.5140 -0.5679 9.0937 H 0 0 0 0 0 0 -7.4929 1.1715 9.2420 H 0 0 0 0 0 0 -5.1750 0.2177 9.2229 H 0 0 0 0 0 0 -5.4275 1.3198 7.8923 H 0 0 0 0 0 0 -5.5228 -1.7358 7.7440 H 0 0 0 0 0 0 -4.2740 -0.7115 7.0794 H 0 0 0 0 0 0 -5.8711 -1.4465 5.3176 H 0 0 0 0 0 0 -5.8452 0.2873 5.4907 H 0 0 0 0 0 0 -7.8274 -1.8909 1.8929 H 0 0 0 0 0 0 -5.8306 -3.0951 0.9815 H 0 0 0 0 0 0 -5.5028 -5.3255 4.6568 H 0 0 0 0 0 0 -7.4971 -4.1162 5.5663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00891753 > 8.51806 > 0.000117989 > 1 > 16_R_23_17_15 $$$$ ZINC00892087 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 9.7325 7.0379 -2.2400 C 0 0 0 0 0 0 9.5615 7.7101 -0.8627 C 0 0 0 0 0 0 10.3876 9.0328 -0.8261 C 0 0 0 0 0 0 11.8643 8.8626 -0.4992 C 0 0 0 0 0 0 12.8104 9.8067 -0.9509 C 0 0 0 0 0 0 14.1692 9.6615 -0.6094 C 0 0 0 0 0 0 14.5853 8.5769 0.1870 C 0 0 0 0 0 0 13.6427 7.6333 0.6403 C 0 0 0 0 0 0 12.2806 7.7747 0.2980 C 0 0 0 0 0 0 11.2805 6.8005 0.7160 C 0 0 0 0 0 0 10.0370 6.7902 0.1901 N 0 0 0 0 0 0 9.5126 5.6817 0.7706 C 0 0 0 0 0 0 10.3340 5.1046 1.6504 N 0 0 0 0 0 0 11.4942 5.8351 1.6140 N 0 0 0 0 0 0 7.9244 5.0141 0.3789 S 0 0 0 0 0 0 7.7177 3.8840 1.8013 C 0 0 0 0 0 0 6.3626 3.1794 1.8610 C 0 0 0 0 0 0 6.0195 2.6479 2.9137 O 0 0 0 0 0 0 5.6370 3.1972 0.7292 N 0 0 0 0 0 0 4.3664 2.6404 0.4444 C 0 0 0 0 0 0 3.6823 1.8743 1.3037 N 0 0 0 0 0 0 2.4795 1.4810 0.7316 C 0 0 0 0 0 0 1.4877 0.6744 1.3247 C 0 0 0 0 0 0 0.3041 0.3429 0.6366 C 0 0 0 0 0 0 0.0833 0.8178 -0.6802 C 0 0 0 0 0 0 1.0643 1.6243 -1.2871 C 0 0 0 0 0 0 2.2434 1.9508 -0.5925 C 0 0 0 0 0 0 3.6082 2.9307 -1.1243 S 0 0 0 0 0 0 -1.0402 0.5452 -1.4267 O 0 0 0 0 0 0 -2.0514 -0.2669 -0.8470 C 0 0 0 0 0 0 8.0818 8.1138 -0.6661 C 0 0 0 0 0 0 9.1604 6.1119 -2.3086 H 0 0 0 0 0 0 9.3956 7.6885 -3.0478 H 0 0 0 0 0 0 10.7774 6.7911 -2.4345 H 0 0 0 0 0 0 10.2785 9.5799 -1.7639 H 0 0 0 0 0 0 9.9911 9.6912 -0.0512 H 0 0 0 0 0 0 12.4995 10.6480 -1.5536 H 0 0 0 0 0 0 14.8935 10.3854 -0.9547 H 0 0 0 0 0 0 15.6275 8.4665 0.4500 H 0 0 0 0 0 0 13.9653 6.7982 1.2463 H 0 0 0 0 0 0 7.8518 4.4463 2.7264 H 0 0 0 0 0 0 8.4959 3.1204 1.7769 H 0 0 0 0 0 0 6.0686 3.7123 -0.0233 H 0 0 0 0 0 0 1.6548 0.3123 2.3273 H 0 0 0 0 0 0 -0.4200 -0.2782 1.1417 H 0 0 0 0 0 0 0.9078 1.9917 -2.2896 H 0 0 0 0 0 0 -1.6746 -1.2617 -0.6056 H 0 0 0 0 0 0 -2.4652 0.1921 0.0518 H 0 0 0 0 0 0 -2.8672 -0.3884 -1.5595 H 0 0 0 0 0 0 7.8784 8.4084 0.3645 H 0 0 0 0 0 0 7.8194 8.9604 -1.3020 H 0 0 0 0 0 0 7.3871 7.3195 -0.9327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00892087 > 12.7577 > 8.05512e-05 > 1 $$$$ ZINC00896651 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.1644 2.2530 -1.4500 C 0 0 0 0 0 0 -7.2189 2.4429 -0.0084 N 0 0 0 0 0 0 -8.2626 2.8066 0.7729 C 0 0 0 0 0 0 -7.9221 2.9233 2.0621 N 0 0 0 0 0 0 -6.5905 2.5972 2.1371 N 0 0 0 0 0 0 -6.2215 2.3133 0.8882 C 0 0 0 0 0 0 -4.5964 1.8211 0.4111 S 0 0 0 0 0 0 -3.8170 1.7370 2.0625 C 0 0 0 0 0 0 -2.3506 1.3025 2.0630 C 0 0 0 0 0 0 -1.7968 1.0908 3.1386 O 0 0 0 0 0 0 -1.7586 1.1843 0.8634 N 0 0 0 0 0 0 -0.4367 0.8103 0.5060 C 0 0 0 0 0 0 0.5857 0.5067 1.4348 C 0 0 0 0 0 0 1.8694 0.1463 0.9868 C 0 0 0 0 0 0 2.1529 0.0843 -0.3978 C 0 0 0 0 0 0 1.1300 0.3896 -1.3162 C 0 0 0 0 0 0 -0.1676 0.7542 -0.8790 C 0 0 0 0 0 0 -1.2093 1.0650 -1.7326 O 0 0 0 0 0 0 -0.9664 1.0213 -3.1312 C 0 0 0 0 0 0 3.3794 -0.2588 -0.9236 O 0 0 0 0 0 0 4.4311 -0.5716 -0.0217 C 0 0 0 0 0 0 -9.6237 3.0780 0.3059 C 0 0 0 0 0 0 -10.2606 2.1523 -0.5502 C 0 0 0 0 0 0 -11.5576 2.4011 -1.0411 C 0 0 0 0 0 0 -12.1845 1.4749 -1.9003 C 0 0 0 0 0 0 -13.4800 1.7316 -2.3901 C 0 0 0 0 0 0 -14.1523 2.9133 -2.0226 C 0 0 0 0 0 0 -13.5310 3.8407 -1.1635 C 0 0 0 0 0 0 -12.2342 3.5883 -0.6704 C 0 0 0 0 0 0 -11.6086 4.5082 0.1941 C 0 0 0 0 0 0 -10.3148 4.2560 0.6902 C 0 0 0 0 0 0 -9.7597 5.1706 1.5412 O 0 0 0 0 0 0 -7.3131 1.1996 -1.6872 H 0 0 0 0 0 0 -7.9332 2.8483 -1.9427 H 0 0 0 0 0 0 -6.1960 2.5715 -1.8364 H 0 0 0 0 0 0 -4.3773 1.0403 2.6872 H 0 0 0 0 0 0 -3.8794 2.7151 2.5407 H 0 0 0 0 0 0 -2.3584 1.3811 0.0730 H 0 0 0 0 0 0 0.4149 0.5426 2.4993 H 0 0 0 0 0 0 2.6183 -0.0773 1.7306 H 0 0 0 0 0 0 1.3750 0.3347 -2.3650 H 0 0 0 0 0 0 -0.6812 0.0195 -3.4554 H 0 0 0 0 0 0 -1.8783 1.2919 -3.6633 H 0 0 0 0 0 0 -0.1916 1.7313 -3.4240 H 0 0 0 0 0 0 4.6715 0.2769 0.6204 H 0 0 0 0 0 0 4.1824 -1.4349 0.5970 H 0 0 0 0 0 0 5.3286 -0.8203 -0.5879 H 0 0 0 0 0 0 -9.7489 1.2435 -0.8291 H 0 0 0 0 0 0 -11.6787 0.5646 -2.1878 H 0 0 0 0 0 0 -13.9594 1.0208 -3.0478 H 0 0 0 0 0 0 -15.1465 3.1087 -2.3981 H 0 0 0 0 0 0 -14.0546 4.7437 -0.8842 H 0 0 0 0 0 0 -12.1217 5.4121 0.4889 H 0 0 0 0 0 0 -9.0330 4.8108 2.0392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 M END > ZINC00896651 > 2.78618 > 8.83725e-05 > 1 $$$$ ZINC00906895 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.0915 3.5655 -5.2949 C 0 0 0 0 0 0 6.7830 2.8505 -4.1524 C 0 0 0 0 0 0 6.8928 3.4751 -2.8910 C 0 0 0 0 0 0 7.5463 2.8152 -1.8312 C 0 0 0 0 0 0 8.0844 1.5297 -2.0357 C 0 0 0 0 0 0 7.9742 0.8988 -3.2893 C 0 0 0 0 0 0 7.3224 1.5607 -4.3490 C 0 0 0 0 0 0 8.8910 0.6682 -0.6862 S 0 0 0 0 0 0 9.1351 1.5939 0.4296 O 0 0 0 0 0 0 9.9552 -0.1908 -1.2238 O 0 0 0 0 0 0 7.6831 -0.4321 -0.1382 N 0 0 0 0 0 0 6.3791 -0.1979 0.0820 C 0 0 0 0 0 0 5.4346 -1.1960 -0.2345 C 0 0 0 0 0 0 4.0591 -0.9551 -0.0491 C 0 0 0 0 0 0 3.6121 0.2824 0.4602 C 0 0 0 0 0 0 4.5618 1.2662 0.8104 C 0 0 0 0 0 0 5.9359 1.0274 0.6236 C 0 0 0 0 0 0 2.1780 0.5293 0.6106 C 0 0 0 0 0 0 1.3294 -0.3811 1.1089 N 0 0 0 0 0 0 0.0653 0.1958 1.0909 N 0 0 0 0 0 0 0.2285 1.4129 0.5714 C 0 0 0 0 0 0 1.5130 1.6488 0.2656 N 0 0 0 0 0 0 2.0403 2.8106 -0.3393 C 0 0 0 0 0 0 2.5544 2.7533 -1.6512 C 0 0 0 0 0 0 3.0885 3.9090 -2.2535 C 0 0 0 0 0 0 3.1135 5.1378 -1.5484 C 0 0 0 0 0 0 2.6094 5.1799 -0.2334 C 0 0 0 0 0 0 2.0720 4.0278 0.3711 C 0 0 0 0 0 0 3.6093 6.3144 -2.0629 O 0 0 0 0 0 0 3.8787 6.3729 -3.4557 C 0 0 0 0 0 0 -1.1242 2.5843 0.2926 S 0 0 0 0 0 0 6.3473 4.6254 -5.2964 H 0 0 0 0 0 0 6.3905 3.1498 -6.2577 H 0 0 0 0 0 0 5.0097 3.4697 -5.2031 H 0 0 0 0 0 0 6.4834 4.4618 -2.7276 H 0 0 0 0 0 0 7.6381 3.2865 -0.8634 H 0 0 0 0 0 0 8.3937 -0.0871 -3.4280 H 0 0 0 0 0 0 7.2435 1.0748 -5.3112 H 0 0 0 0 0 0 7.9467 -1.3899 -0.3001 H 0 0 0 0 0 0 5.7509 -2.1477 -0.6364 H 0 0 0 0 0 0 3.3394 -1.7203 -0.3043 H 0 0 0 0 0 0 4.2422 2.2099 1.2267 H 0 0 0 0 0 0 6.6430 1.7936 0.9068 H 0 0 0 0 0 0 2.5428 1.8226 -2.2003 H 0 0 0 0 0 0 3.4766 3.8263 -3.2565 H 0 0 0 0 0 0 2.6286 6.1115 0.3133 H 0 0 0 0 0 0 1.6849 4.0840 1.3784 H 0 0 0 0 0 0 4.7182 5.7330 -3.7249 H 0 0 0 0 0 0 3.0056 6.0903 -4.0456 H 0 0 0 0 0 0 4.1442 7.3943 -3.7279 H 0 0 0 0 0 0 -2.0702 1.7705 0.7698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00906895 > 7.30856 > 8.66774e-05 > 1 $$$$ ZINC00924428 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.0420 1.3410 -6.3307 C 0 0 0 0 0 0 -6.5775 1.0510 -6.0323 C 0 0 0 0 0 0 -6.1987 -0.1150 -5.9689 O 0 0 0 0 0 0 -5.7971 2.1270 -5.8452 N 0 0 0 0 0 0 -4.4109 2.2146 -5.5493 C 0 0 0 0 0 0 -3.5080 1.1300 -5.6432 C 0 0 0 0 0 0 -2.1472 1.3081 -5.3364 C 0 0 0 0 0 0 -1.6664 2.5765 -4.9411 C 0 0 0 0 0 0 -2.5691 3.6565 -4.8540 C 0 0 0 0 0 0 -3.9423 3.4887 -5.1604 C 0 0 0 0 0 0 -4.8749 4.5068 -5.0980 O 0 0 0 0 0 0 -4.4360 5.7986 -4.7026 C 0 0 0 0 0 0 -0.3171 2.8313 -4.5753 N 0 0 0 0 0 0 0.7930 2.1037 -4.7832 C 0 0 0 0 0 0 0.8285 1.0412 -5.3981 O 0 0 0 0 0 0 2.0891 2.6636 -4.2001 C 0 0 0 0 0 0 1.9979 4.4014 -3.6684 S 0 0 0 0 0 0 3.3438 4.5302 -2.5444 C 0 0 0 0 0 0 3.2662 4.1839 -1.1701 C 0 0 0 0 0 0 2.2251 3.6935 -0.2721 C 0 0 0 0 0 0 2.7152 3.4945 0.9959 C 0 0 0 0 0 0 4.3930 3.8910 1.1984 S 0 0 0 0 0 0 4.5129 4.3464 -0.4919 C 0 0 0 0 0 0 5.6803 4.7866 -1.0371 N 0 0 0 0 0 0 5.5646 5.0657 -2.3311 C 0 0 0 0 0 0 4.4890 4.9588 -3.1023 N 0 0 0 0 0 0 0.8535 3.4549 -0.7033 C 0 0 0 0 0 0 -0.0331 4.5364 -0.8834 C 0 0 0 0 0 0 -1.3660 4.3016 -1.2744 C 0 0 0 0 0 0 -1.8170 2.9835 -1.4808 C 0 0 0 0 0 0 -0.9334 1.9016 -1.3017 C 0 0 0 0 0 0 0.3990 2.1369 -0.9102 C 0 0 0 0 0 0 -8.1370 1.9414 -7.2353 H 0 0 0 0 0 0 -8.5896 0.4102 -6.4820 H 0 0 0 0 0 0 -8.5033 1.8753 -5.5004 H 0 0 0 0 0 0 -6.2580 3.0241 -5.8660 H 0 0 0 0 0 0 -3.8316 0.1474 -5.9503 H 0 0 0 0 0 0 -1.4958 0.4498 -5.4043 H 0 0 0 0 0 0 -2.1855 4.6159 -4.5450 H 0 0 0 0 0 0 -3.6927 6.1967 -5.3948 H 0 0 0 0 0 0 -5.2845 6.4827 -4.7028 H 0 0 0 0 0 0 -4.0226 5.7878 -3.6931 H 0 0 0 0 0 0 -0.1397 3.6968 -4.0848 H 0 0 0 0 0 0 2.8915 2.5598 -4.9309 H 0 0 0 0 0 0 2.3603 2.0477 -3.3425 H 0 0 0 0 0 0 2.1597 3.1348 1.8506 H 0 0 0 0 0 0 6.4615 5.4178 -2.8194 H 0 0 0 0 0 0 0.3078 5.5482 -0.7166 H 0 0 0 0 0 0 -2.0444 5.1316 -1.4084 H 0 0 0 0 0 0 -2.8386 2.7992 -1.7827 H 0 0 0 0 0 0 -1.2788 0.8907 -1.4664 H 0 0 0 0 0 0 1.0705 1.3023 -0.7680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 26 2 0 0 0 18 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00924428 > -58.6264 > 6.4274e-05 > 1 $$$$ ZINC00928148 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.5991 -0.4241 10.9292 C 0 0 0 0 0 0 2.0131 0.7578 10.0511 C 0 0 0 0 0 0 1.6888 0.4477 8.7033 O 0 0 0 0 0 0 1.9867 1.3707 7.7256 C 0 0 0 0 0 0 2.5811 2.6349 7.9732 C 0 0 0 0 0 0 2.8489 3.5209 6.9102 C 0 0 0 0 0 0 2.5240 3.1463 5.5924 C 0 0 0 0 0 0 1.9432 1.8938 5.3367 C 0 0 0 0 0 0 1.6713 1.0116 6.3992 C 0 0 0 0 0 0 1.6500 1.5705 3.9420 C 0 0 0 0 0 0 1.8575 2.4419 2.9284 C 0 0 0 0 0 0 2.4255 3.7773 3.2213 C 0 0 0 0 0 0 2.5477 4.6863 2.3947 O 0 0 0 0 0 0 2.7670 4.0164 4.5030 N 0 0 0 0 0 0 3.1988 4.9021 4.7102 H 0 0 0 0 0 0 1.6600 1.9800 1.4772 C 0 0 0 0 0 0 0.4723 2.5071 0.7640 N 0 0 0 0 0 0 0.6717 3.8456 0.1850 C 0 0 0 0 0 0 -0.0738 4.9291 0.9962 C 0 0 0 0 0 0 0.7224 6.8196 -0.4510 C 0 0 0 0 0 0 0.8447 8.3255 -0.2317 C 0 0 0 0 0 0 -0.0456 8.5687 0.9838 C 0 0 0 0 0 0 0.0765 7.2832 1.8129 C 0 0 0 0 0 0 -0.7509 1.8852 0.7720 C 0 0 0 0 0 0 -1.2891 0.8494 1.9654 S 0 0 0 0 0 0 -1.3950 2.1228 -0.4029 N 0 0 0 0 0 0 -2.7133 1.7703 -0.8009 C 0 0 0 0 0 0 -2.8991 1.2511 -2.1001 C 0 0 0 0 0 0 -4.1932 0.9384 -2.5608 C 0 0 0 0 0 0 -5.3096 1.1575 -1.7334 C 0 0 0 0 0 0 -5.1340 1.6941 -0.4451 C 0 0 0 0 0 0 -3.8420 2.0093 0.0191 C 0 0 0 0 0 0 -6.5511 0.8623 -2.1801 F 0 0 0 0 0 0 2.1224 -1.3332 10.6322 H 0 0 0 0 0 0 1.8289 -0.2326 11.9774 H 0 0 0 0 0 0 0.5284 -0.6136 10.8499 H 0 0 0 0 0 0 3.0850 0.9336 10.1550 H 0 0 0 0 0 0 1.4847 1.6563 10.3735 H 0 0 0 0 0 0 2.8404 2.9478 8.9732 H 0 0 0 0 0 0 3.3009 4.4789 7.1215 H 0 0 0 0 0 0 1.2210 0.0485 6.2056 H 0 0 0 0 0 0 1.2868 0.5728 3.7393 H 0 0 0 0 0 0 1.6274 0.8887 1.4597 H 0 0 0 0 0 0 2.5647 2.2257 0.9194 H 0 0 0 0 0 0 1.7404 4.0585 0.1581 H 0 0 0 0 0 0 0.3669 3.8741 -0.8618 H 0 0 0 0 0 0 -1.1093 5.0146 0.6615 H 0 0 0 0 0 0 -0.1185 4.6449 2.0493 H 0 0 0 0 0 0 1.5693 6.4103 -1.0044 H 0 0 0 0 0 0 -0.1847 6.6088 -1.0212 H 0 0 0 0 0 0 0.5418 8.9084 -1.1033 H 0 0 0 0 0 0 1.8779 8.5907 0.0013 H 0 0 0 0 0 0 -1.0795 8.7038 0.6604 H 0 0 0 0 0 0 0.2392 9.4616 1.5433 H 0 0 0 0 0 0 -0.8878 7.0097 2.2460 H 0 0 0 0 0 0 0.7766 7.4191 2.6392 H 0 0 0 0 0 0 -0.8060 2.4712 -1.1407 H 0 0 0 0 0 0 -2.0561 1.0717 -2.7517 H 0 0 0 0 0 0 -4.3371 0.5277 -3.5497 H 0 0 0 0 0 0 -5.9960 1.8611 0.1842 H 0 0 0 0 0 0 -3.7336 2.4243 1.0105 H 0 0 0 0 0 0 0.6130 6.2385 0.9061 N 0 3 0 0 0 0 1.5568 6.0513 1.2402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 62 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 62 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 62 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC00928148 > 64.5314 > 7.97206e-05 > 1 $$$$ ZINC00934378 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.3852 -0.6370 -0.5882 C 0 0 0 0 0 0 -3.5117 -1.4626 -0.3947 C 0 0 0 0 0 0 -4.7545 -0.8853 -0.0706 C 0 0 0 0 0 0 -4.8787 0.5092 0.0737 C 0 0 0 0 0 0 -3.7527 1.3337 -0.1247 C 0 0 0 0 0 0 -2.4974 0.7676 -0.4446 C 0 0 0 0 0 0 -1.3152 1.6664 -0.6691 C 0 0 0 0 0 0 -1.4533 2.7765 -1.1801 O 0 0 0 0 0 0 -0.1428 1.1969 -0.2166 N 0 0 0 0 0 0 1.0292 1.8663 -0.3289 N 0 0 0 0 0 0 2.0807 1.3251 0.1744 C 0 0 0 0 0 0 3.4170 1.9559 0.1173 C 0 0 0 0 0 0 4.4894 1.2442 0.7005 C 0 0 0 0 0 0 5.7949 1.7680 0.6913 C 0 0 0 0 0 0 6.0498 3.0154 0.0976 C 0 0 0 0 0 0 4.9946 3.7379 -0.4872 C 0 0 0 0 0 0 3.6842 3.2206 -0.4823 C 0 0 0 0 0 0 2.7125 3.9802 -1.0684 O 0 0 0 0 0 0 7.3022 0.7224 1.5330 Br 0 0 0 0 0 0 -6.1862 -1.9361 0.1674 S 0 0 0 0 0 0 -5.7150 -3.2901 0.4949 O 0 0 0 0 0 0 -7.1325 -1.2378 1.0497 O 0 0 0 0 0 0 -6.9027 -2.0050 -1.4118 N 0 0 0 0 0 0 -7.6918 -0.8609 -1.9108 C 0 0 0 0 0 0 -6.8966 -0.0265 -2.9320 C 0 0 0 0 0 0 -6.3467 -0.9049 -4.0619 C 0 0 0 0 0 0 -5.4976 -2.0364 -3.4707 C 0 0 0 0 0 0 -6.3034 -2.8635 -2.4525 C 0 0 0 0 0 0 -1.4442 -1.0916 -0.8625 H 0 0 0 0 0 0 -3.4375 -2.5354 -0.5016 H 0 0 0 0 0 0 -5.8388 0.9359 0.3266 H 0 0 0 0 0 0 -3.8500 2.4069 -0.0284 H 0 0 0 0 0 0 -0.1173 0.3046 0.2515 H 0 0 0 0 0 0 2.0047 0.3561 0.6711 H 0 0 0 0 0 0 4.3250 0.2830 1.1646 H 0 0 0 0 0 0 7.0528 3.4163 0.0914 H 0 0 0 0 0 0 5.1896 4.6978 -0.9438 H 0 0 0 0 0 0 1.8531 3.5716 -1.0202 H 0 0 0 0 0 0 -8.5999 -1.2464 -2.3757 H 0 0 0 0 0 0 -8.0205 -0.2364 -1.0791 H 0 0 0 0 0 0 -6.0743 0.4890 -2.4368 H 0 0 0 0 0 0 -7.5361 0.7539 -3.3464 H 0 0 0 0 0 0 -5.7508 -0.3050 -4.7505 H 0 0 0 0 0 0 -7.1711 -1.3233 -4.6408 H 0 0 0 0 0 0 -4.6104 -1.6185 -2.9956 H 0 0 0 0 0 0 -5.1372 -2.6859 -4.2693 H 0 0 0 0 0 0 -5.6741 -3.6283 -1.9958 H 0 0 0 0 0 0 -7.1062 -3.3977 -2.9620 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00934378 > 13.0263 > 4.98496e-05 > 1 $$$$ ZINC00934389 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.3154 4.2673 2.7740 C 0 0 0 0 0 0 0.8376 4.0983 3.0459 C 0 0 0 0 0 0 0.2668 4.4333 4.2809 C 0 0 0 0 0 0 -1.1134 4.2209 4.4003 C 0 0 0 0 0 0 -1.8404 3.7182 3.3890 N 0 0 0 0 0 0 -1.1999 3.4442 2.2598 C 0 0 0 0 0 0 0.0982 3.6066 2.0414 N 0 0 0 0 0 0 -1.9910 2.9159 1.2751 N 0 0 0 0 0 0 -1.5931 2.4632 -0.3403 S 0 0 0 0 0 0 -1.4702 3.7124 -1.1085 O 0 0 0 0 0 0 -2.6027 1.4569 -0.7058 O 0 0 0 0 0 0 0.0016 1.6524 -0.2214 C 0 0 0 0 0 0 1.1560 2.2925 -0.7111 C 0 0 0 0 0 0 2.4083 1.6571 -0.5971 C 0 0 0 0 0 0 2.5068 0.3739 -0.0038 C 0 0 0 0 0 0 1.3419 -0.2511 0.4909 C 0 0 0 0 0 0 0.0881 0.3819 0.3771 C 0 0 0 0 0 0 3.7288 -0.2815 0.1534 N 0 0 0 0 0 0 4.4769 -0.4488 -0.8635 C 0 0 0 0 0 0 5.8083 -1.1074 -0.8459 C 0 0 0 0 0 0 6.4976 -1.2335 -2.0731 C 0 0 0 0 0 0 7.7631 -1.8447 -2.1333 C 0 0 0 0 0 0 8.3624 -2.3414 -0.9636 C 0 0 0 0 0 0 7.6921 -2.2248 0.2670 C 0 0 0 0 0 0 6.4246 -1.6136 0.3331 C 0 0 0 0 0 0 5.8270 -1.5299 1.5577 O 0 0 0 0 0 0 8.7177 -2.0061 -3.9041 Br 0 0 0 0 0 0 -1.8548 4.5350 5.6806 C 0 0 0 0 0 0 2.7033 3.4029 2.2339 H 0 0 0 0 0 0 2.4841 5.1561 2.1663 H 0 0 0 0 0 0 2.8773 4.3691 3.7021 H 0 0 0 0 0 0 0.8561 4.8316 5.0942 H 0 0 0 0 0 0 -2.9577 2.8450 1.5285 H 0 0 0 0 0 0 1.0726 3.2757 -1.1506 H 0 0 0 0 0 0 3.2886 2.1703 -0.9556 H 0 0 0 0 0 0 1.4058 -1.2227 0.9596 H 0 0 0 0 0 0 -0.8077 -0.0922 0.7503 H 0 0 0 0 0 0 4.1447 -0.0977 -1.8457 H 0 0 0 0 0 0 6.0607 -0.8614 -2.9883 H 0 0 0 0 0 0 9.3341 -2.8106 -1.0118 H 0 0 0 0 0 0 8.1516 -2.6062 1.1676 H 0 0 0 0 0 0 4.9726 -1.1108 1.4932 H 0 0 0 0 0 0 -1.8594 3.6628 6.3338 H 0 0 0 0 0 0 -1.3824 5.3627 6.2091 H 0 0 0 0 0 0 -2.8882 4.8128 5.4707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 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 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00934389 > -119.319 > 6.21907e-05 > 1 $$$$ ZINC00940469 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.4388 0.5970 -2.2534 C 0 0 0 0 0 0 -3.4830 0.2180 -1.1302 C 0 0 0 0 0 0 -2.2215 -0.2726 -1.2939 C 0 0 0 0 0 0 -1.3442 -0.6108 -0.0714 C 0 0 2 0 0 0 -1.2293 -1.6949 -0.0584 H 0 0 0 0 0 0 -2.0364 -0.2794 1.1665 N 0 0 0 0 0 0 -3.2780 0.1791 1.2955 C 0 0 0 0 0 0 -3.6634 0.3484 2.5470 N 0 0 0 0 0 0 -2.5266 -0.0696 3.1882 C 0 0 0 0 0 0 -1.5266 -0.4798 2.4037 N 0 0 0 0 0 0 -4.0127 0.4132 0.1440 N 0 0 0 0 0 0 0.0502 0.0136 -0.1233 C 0 0 0 0 0 0 1.1815 -0.7946 -0.3732 C 0 0 0 0 0 0 2.4771 -0.2258 -0.4564 C 0 0 0 0 0 0 2.6222 1.1660 -0.2635 C 0 0 0 0 0 0 1.4968 1.9750 -0.0152 C 0 0 0 0 0 0 0.2143 1.4046 0.0474 C 0 0 0 0 0 0 1.7340 3.9645 0.2459 Br 0 0 0 0 0 0 3.8553 1.7507 -0.3252 O 0 0 0 0 0 0 3.6170 -0.9590 -0.7122 O 0 0 0 0 0 0 3.4653 -2.2833 -1.1983 C 0 0 0 0 0 0 -1.6420 -0.4214 -2.6303 C 0 0 0 0 0 0 -1.6204 0.4616 -3.4858 O 0 0 0 0 0 0 -1.1237 -1.6493 -2.8016 N 0 0 0 0 0 0 -0.3344 -2.1702 -3.8572 C 0 0 0 0 0 0 -0.2677 -1.6060 -5.1530 C 0 0 0 0 0 0 0.5399 -2.2003 -6.1396 C 0 0 0 0 0 0 1.2775 -3.3597 -5.8406 C 0 0 0 0 0 0 1.2065 -3.9298 -4.5554 C 0 0 0 0 0 0 0.3967 -3.3406 -3.5527 C 0 0 0 0 0 0 0.2778 -3.8353 -2.2675 O 0 0 0 0 0 0 0.9523 -5.0449 -1.9507 C 0 0 0 0 0 0 -5.4206 0.8895 -1.8796 H 0 0 0 0 0 0 -4.0405 1.4364 -2.8256 H 0 0 0 0 0 0 -4.5813 -0.2406 -2.9375 H 0 0 0 0 0 0 -2.4397 -0.0854 4.2652 H 0 0 0 0 0 0 -4.9445 0.7811 0.2686 H 0 0 0 0 0 0 1.0387 -1.8557 -0.5059 H 0 0 0 0 0 0 -0.6401 2.0400 0.2298 H 0 0 0 0 0 0 3.7961 2.6856 -0.1920 H 0 0 0 0 0 0 4.4427 -2.6780 -1.4750 H 0 0 0 0 0 0 3.0483 -2.9421 -0.4359 H 0 0 0 0 0 0 2.8346 -2.3121 -2.0879 H 0 0 0 0 0 0 -1.1973 -2.2796 -2.0196 H 0 0 0 0 0 0 -0.8292 -0.7219 -5.4149 H 0 0 0 0 0 0 0.5912 -1.7637 -7.1267 H 0 0 0 0 0 0 1.8982 -3.8135 -6.5999 H 0 0 0 0 0 0 1.7865 -4.8197 -4.3662 H 0 0 0 0 0 0 0.6124 -5.8680 -2.5808 H 0 0 0 0 0 0 2.0333 -4.9375 -2.0487 H 0 0 0 0 0 0 0.7421 -5.3138 -0.9156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 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 2 0 0 0 9 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 20 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 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00940469 > 4_R_6_3_12_5 > 27.8667 > 0.000108774 > 1 > 4_R_6_3_12_5 $$$$ ZINC00940470 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.2938 4.0725 6.5275 C 0 0 0 0 0 0 -2.7795 4.2103 6.4558 C 0 0 0 0 0 0 -1.9967 3.7717 5.4317 C 0 0 0 0 0 0 -0.4775 3.9873 5.4330 C 0 0 1 0 0 0 -0.2380 4.6153 4.5733 H 0 0 0 0 0 0 -0.0745 4.7327 6.6188 N 0 0 0 0 0 0 -0.8563 5.1529 7.6107 C 0 0 0 0 0 0 -0.2167 5.8141 8.5576 N 0 0 0 0 0 0 1.0520 5.7720 8.0402 C 0 0 0 0 0 0 1.1903 5.1408 6.8713 N 0 0 0 0 0 0 -2.2122 4.8644 7.5475 N 0 0 0 0 0 0 0.2762 2.6613 5.3058 C 0 0 0 0 0 0 0.7148 2.2248 4.0362 C 0 0 0 0 0 0 1.3205 0.9541 3.8789 C 0 0 0 0 0 0 1.5020 0.1386 5.0126 C 0 0 0 0 0 0 1.0805 0.5703 6.2865 C 0 0 0 0 0 0 0.4621 1.8247 6.4289 C 0 0 0 0 0 0 1.3245 -0.6070 7.9110 Br 0 0 0 0 0 0 2.0781 -1.0840 4.8352 O 0 0 0 0 0 0 1.7449 0.4369 2.6720 O 0 0 0 0 0 0 1.4019 1.1470 1.4901 C 0 0 0 0 0 0 -2.5660 3.1267 4.2564 C 0 0 0 0 0 0 -2.6764 3.6653 3.1563 O 0 0 0 0 0 0 -2.8930 1.8522 4.5166 N 0 0 0 0 0 0 -3.2209 0.8295 3.5961 C 0 0 0 0 0 0 -3.9552 1.0616 2.4107 C 0 0 0 0 0 0 -4.2480 -0.0076 1.5446 C 0 0 0 0 0 0 -3.8149 -1.3079 1.8627 C 0 0 0 0 0 0 -3.0925 -1.5428 3.0486 C 0 0 0 0 0 0 -2.7923 -0.4741 3.9293 C 0 0 0 0 0 0 -2.0913 -0.6192 5.1104 O 0 0 0 0 0 0 -1.5101 -1.8848 5.3923 C 0 0 0 0 0 0 -4.5863 3.0220 6.5501 H 0 0 0 0 0 0 -4.7074 4.5498 7.4168 H 0 0 0 0 0 0 -4.7612 4.5368 5.6575 H 0 0 0 0 0 0 1.8977 6.2238 8.5387 H 0 0 0 0 0 0 -2.7825 5.2106 8.3052 H 0 0 0 0 0 0 0.5476 2.8702 3.1867 H 0 0 0 0 0 0 0.1245 2.1311 7.4078 H 0 0 0 0 0 0 2.3156 -1.1684 3.9222 H 0 0 0 0 0 0 1.7300 0.5789 0.6198 H 0 0 0 0 0 0 0.3226 1.2851 1.4054 H 0 0 0 0 0 0 1.8946 2.1195 1.4527 H 0 0 0 0 0 0 -2.6512 1.5149 5.4364 H 0 0 0 0 0 0 -4.3000 2.0534 2.1560 H 0 0 0 0 0 0 -4.8062 0.1720 0.6370 H 0 0 0 0 0 0 -4.0404 -2.1288 1.1972 H 0 0 0 0 0 0 -2.7818 -2.5539 3.2613 H 0 0 0 0 0 0 -2.2710 -2.6567 5.5132 H 0 0 0 0 0 0 -0.9536 -1.8269 6.3271 H 0 0 0 0 0 0 -0.8093 -2.1842 4.6117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 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 2 0 0 0 9 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 20 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 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00940470 > 4_S_6_3_12_5 > 20.7545 > 6.64111e-05 > 1 > 4_S_6_3_12_5 $$$$ ZINC00946724 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.5210 -1.7916 0.5270 C 0 0 0 0 0 0 -1.3765 -0.3869 0.3864 O 0 0 0 0 0 0 -0.1098 0.1302 0.2071 C 0 0 0 0 0 0 1.0617 -0.6641 0.1621 C 0 0 0 0 0 0 2.3232 -0.0698 -0.0236 C 0 0 0 0 0 0 2.4462 1.3273 -0.1685 C 0 0 0 0 0 0 1.2760 2.1177 -0.1235 C 0 0 0 0 0 0 -0.0014 1.5321 0.0629 C 0 0 0 0 0 0 -1.1739 2.2584 0.1144 O 0 0 0 0 0 0 -1.1046 3.6674 -0.0418 C 0 0 0 0 0 0 3.7722 1.9368 -0.3600 C 0 0 0 0 0 0 5.0454 1.2885 -0.3909 C 0 0 0 0 0 0 5.9236 2.3130 -0.5871 C 0 0 0 0 0 0 5.2089 3.4818 -0.6837 N 0 0 0 0 0 0 5.5740 4.3990 -0.8953 H 0 0 0 0 0 0 3.8884 3.2559 -0.5381 N 0 0 0 0 0 0 7.3922 2.1650 -0.6881 C 0 0 0 0 0 0 7.8944 1.0774 -0.9692 O 0 0 0 0 0 0 8.1152 3.2585 -0.3958 N 0 0 0 0 0 0 9.4685 3.3089 -0.4587 N 0 0 0 0 0 0 10.0436 4.3996 -0.0968 C 0 0 0 0 0 0 11.5064 4.5558 -0.1271 C 0 0 0 0 0 0 12.3580 3.5099 -0.5491 C 0 0 0 0 0 0 13.7555 3.6870 -0.5682 C 0 0 0 0 0 0 14.3298 4.9177 -0.1642 C 0 0 0 0 0 0 13.4740 5.9585 0.2564 C 0 0 0 0 0 0 12.0782 5.7799 0.2751 C 0 0 0 0 0 0 14.2422 7.7334 0.8421 Br 0 0 0 0 0 0 15.6852 5.1689 -0.1548 O 0 0 0 0 0 0 16.5665 4.1362 -0.5703 C 0 0 0 0 0 0 -2.5762 -2.0321 0.6559 H 0 0 0 0 0 0 -1.1691 -2.3195 -0.3603 H 0 0 0 0 0 0 -0.9896 -2.1612 1.4049 H 0 0 0 0 0 0 1.0206 -1.7367 0.2674 H 0 0 0 0 0 0 3.1985 -0.7006 -0.0550 H 0 0 0 0 0 0 1.3812 3.1851 -0.2350 H 0 0 0 0 0 0 -2.1098 4.0844 0.0163 H 0 0 0 0 0 0 -0.5111 4.1275 0.7494 H 0 0 0 0 0 0 -0.6901 3.9412 -1.0129 H 0 0 0 0 0 0 5.2889 0.2421 -0.2847 H 0 0 0 0 0 0 7.6521 4.0903 -0.0709 H 0 0 0 0 0 0 9.4489 5.2476 0.2474 H 0 0 0 0 0 0 11.9450 2.5602 -0.8620 H 0 0 0 0 0 0 14.3648 2.8596 -0.8980 H 0 0 0 0 0 0 11.4551 6.5985 0.6034 H 0 0 0 0 0 0 16.4810 3.2567 0.0695 H 0 0 0 0 0 0 16.3853 3.8496 -1.6071 H 0 0 0 0 0 0 17.5943 4.4929 -0.5028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00946724 > 32.1415 > 7.77015e-05 > 1 $$$$ ZINC00946724 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.6769 -1.7208 0.1855 C 0 0 0 0 0 0 -1.4657 -0.3247 0.0406 O 0 0 0 0 0 0 -0.1699 0.1482 0.0314 C 0 0 0 0 0 0 0.9687 -0.6827 0.1658 C 0 0 0 0 0 0 2.2619 -0.1302 0.1483 C 0 0 0 0 0 0 2.4502 1.2579 0.0012 C 0 0 0 0 0 0 1.3142 2.0852 -0.1374 C 0 0 0 0 0 0 0.0047 1.5422 -0.1248 C 0 0 0 0 0 0 -1.1389 2.3031 -0.2575 O 0 0 0 0 0 0 -1.0083 3.6979 -0.4845 C 0 0 0 0 0 0 3.8019 1.8122 -0.0070 C 0 0 0 0 0 0 5.0058 1.2394 -0.3072 C 0 0 0 0 0 0 5.9534 2.2884 -0.1193 C 0 0 0 0 0 0 5.3802 3.4248 0.2772 N 0 0 0 0 0 0 3.3749 3.7899 0.6457 H 0 0 0 0 0 0 4.0680 3.1180 0.3442 N 0 0 0 0 0 0 7.4199 2.0581 -0.3584 C 0 0 0 0 0 0 7.8622 0.9657 -0.7194 O 0 0 0 0 0 0 8.1631 3.1493 -0.1382 N 0 0 0 0 0 0 9.5100 3.2197 -0.2786 N 0 0 0 0 0 0 10.0675 4.3490 -0.0247 C 0 0 0 0 0 0 11.5207 4.5455 -0.1424 C 0 0 0 0 0 0 12.3830 3.4998 -0.5424 C 0 0 0 0 0 0 13.7712 3.7158 -0.6468 C 0 0 0 0 0 0 14.3251 4.9864 -0.3522 C 0 0 0 0 0 0 13.4586 6.0269 0.0468 C 0 0 0 0 0 0 12.0720 5.8093 0.1507 C 0 0 0 0 0 0 14.1988 7.8572 0.4782 Br 0 0 0 0 0 0 15.6705 5.2767 -0.4304 O 0 0 0 0 0 0 16.5616 4.2461 -0.8299 C 0 0 0 0 0 0 -2.7474 -1.9249 0.1692 H 0 0 0 0 0 0 -1.2229 -2.2802 -0.6336 H 0 0 0 0 0 0 -1.2866 -2.0868 1.1360 H 0 0 0 0 0 0 0.8781 -1.7510 0.2850 H 0 0 0 0 0 0 3.1170 -0.7816 0.2565 H 0 0 0 0 0 0 1.4643 3.1440 -0.2674 H 0 0 0 0 0 0 -1.9999 4.1367 -0.5959 H 0 0 0 0 0 0 -0.5216 4.1947 0.3556 H 0 0 0 0 0 0 -0.4531 3.9033 -1.4007 H 0 0 0 0 0 0 5.2033 0.2254 -0.6231 H 0 0 0 0 0 0 7.6643 3.9781 0.1561 H 0 0 0 0 0 0 9.4623 5.2015 0.2893 H 0 0 0 0 0 0 11.9843 2.5209 -0.7728 H 0 0 0 0 0 0 14.3889 2.8869 -0.9560 H 0 0 0 0 0 0 11.4389 6.6281 0.4588 H 0 0 0 0 0 0 16.5386 3.4064 -0.1340 H 0 0 0 0 0 0 16.3349 3.8901 -1.8358 H 0 0 0 0 0 0 17.5793 4.6362 -0.8409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 40 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00946724 > 41.4413 > 9.80098e-05 > 1 $$$$ ZINC00958203 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -4.1719 15.2636 -5.6883 C 0 0 0 0 0 0 -4.3956 14.7037 -4.2761 C 0 0 1 0 0 0 -5.4424 14.8659 -4.0135 H 0 0 0 0 0 0 -4.1482 13.1794 -4.2222 C 0 0 0 0 0 0 -4.4286 12.5741 -2.8310 C 0 0 0 0 0 0 -3.8809 13.4209 -1.7137 C 0 0 0 0 0 0 -3.4894 14.7195 -1.9231 C 0 0 0 0 0 0 -2.9179 15.4787 -0.4602 S 0 0 0 0 0 0 -3.2075 14.0245 0.4537 C 0 0 0 0 0 0 -3.7202 13.0359 -0.3439 C 0 0 0 0 0 0 -4.0285 11.7380 0.3182 C 0 0 0 0 0 0 -4.3992 10.7443 -0.3170 O 0 0 0 0 0 0 -3.8742 11.7334 1.6721 N 0 0 0 0 0 0 -3.2381 12.8163 2.3411 C 0 0 0 0 0 0 -2.9245 13.9593 1.7987 N 0 0 0 0 0 0 -4.1994 10.4940 2.4247 C 0 0 2 0 0 0 -4.9838 9.9346 1.9107 H 0 0 0 0 0 0 -4.7460 10.7540 3.8556 C 0 0 0 0 0 0 -2.9383 9.6186 2.4763 C 0 0 0 0 0 0 -2.1596 9.7022 3.4243 O 0 0 0 0 0 0 -2.7281 8.8282 1.4144 N 0 0 0 0 0 0 -1.6577 8.0130 1.2803 N 0 0 0 0 0 0 -1.4986 7.4259 0.1470 C 0 0 0 0 0 0 -0.3607 6.5110 -0.1447 C 0 0 0 0 0 0 -0.4527 5.5411 -1.1947 C 0 0 0 0 0 0 -1.6291 5.3504 -1.9721 C 0 0 0 0 0 0 -1.6800 4.3890 -2.9995 C 0 0 0 0 0 0 -0.5591 3.5895 -3.2749 C 0 0 0 0 0 0 0.6114 3.7497 -2.5152 C 0 0 0 0 0 0 0.6671 4.7103 -1.4838 C 0 0 0 0 0 0 1.8557 4.8275 -0.7427 C 0 0 0 0 0 0 1.9453 5.7647 0.2947 C 0 0 0 0 0 0 0.8564 6.5985 0.5981 C 0 0 0 0 0 0 1.0432 7.4878 1.6204 O 0 0 0 0 0 0 -3.5353 15.4427 -3.2284 C 0 0 0 0 0 0 -3.1420 15.1181 -6.0161 H 0 0 0 0 0 0 -4.8236 14.7754 -6.4135 H 0 0 0 0 0 0 -4.3841 16.3326 -5.7244 H 0 0 0 0 0 0 -4.7442 12.6614 -4.9742 H 0 0 0 0 0 0 -3.1044 12.9914 -4.4782 H 0 0 0 0 0 0 -5.5054 12.4634 -2.6998 H 0 0 0 0 0 0 -4.0146 11.5662 -2.7922 H 0 0 0 0 0 0 -3.0045 12.6268 3.3880 H 0 0 0 0 0 0 -5.5815 11.4544 3.8402 H 0 0 0 0 0 0 -5.1183 9.8240 4.2873 H 0 0 0 0 0 0 -3.9995 11.1309 4.5555 H 0 0 0 0 0 0 -3.3659 8.8770 0.6288 H 0 0 0 0 0 0 -2.2211 7.6162 -0.6459 H 0 0 0 0 0 0 -2.5294 5.9185 -1.8049 H 0 0 0 0 0 0 -2.5850 4.2626 -3.5764 H 0 0 0 0 0 0 -0.5978 2.8510 -4.0629 H 0 0 0 0 0 0 1.4685 3.1267 -2.7276 H 0 0 0 0 0 0 2.7054 4.1970 -0.9609 H 0 0 0 0 0 0 2.8596 5.8493 0.8641 H 0 0 0 0 0 0 0.2326 7.9310 1.8549 H 0 0 0 0 0 0 -3.9117 16.4558 -3.0816 H 0 0 0 0 0 0 -2.5143 15.5464 -3.5974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 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 16 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC00958203 > 2_S_35_4_1_3 > 16_R_13_19_18_17 > 21.5787 > 9.37499e-05 > 1 > 2_S_35_4_1_3 > 16_R_13_19_18_17 $$$$ ZINC00958275 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.2724 3.1718 -0.5640 C 0 0 0 0 0 0 2.5524 3.3178 0.6351 C 0 0 0 0 0 0 1.2155 2.8826 0.7242 C 0 0 0 0 0 0 0.5802 2.2886 -0.4045 C 0 0 0 0 0 0 1.3188 2.1503 -1.6011 C 0 0 0 0 0 0 2.6534 2.5876 -1.6817 C 0 0 0 0 0 0 3.6783 2.3734 -3.4072 Br 0 0 0 0 0 0 -0.8152 1.7999 -0.4145 C 0 0 0 0 0 0 -1.5863 1.8650 0.6117 N 0 0 0 0 0 0 -2.8450 1.3875 0.4832 N 0 0 0 0 0 0 -3.7641 1.4530 1.4564 C 0 0 0 0 0 0 -3.5610 1.9564 2.5588 O 0 0 0 0 0 0 -5.1400 0.8857 1.1288 C 0 0 0 0 0 0 -6.0208 1.9545 0.6375 N 0 0 0 0 0 0 -6.6148 2.8068 1.6028 C 0 0 0 0 0 0 -7.4701 3.7547 1.3405 N 0 0 0 0 0 0 -7.7608 3.8756 -0.0008 C 0 0 0 0 0 0 -7.2584 3.1352 -1.0399 C 0 0 0 0 0 0 -6.2721 2.0750 -0.6905 C 0 0 0 0 0 0 -5.7117 1.3773 -1.5412 O 0 0 0 0 0 0 -7.7673 3.5156 -2.3228 C 0 0 0 0 0 0 -8.6567 4.5569 -2.2249 C 0 0 0 0 0 0 -8.8784 5.0817 -0.5759 S 0 0 0 0 0 0 -9.3670 5.1997 -3.3697 C 0 0 0 0 0 0 -8.7100 4.8441 -4.7153 C 0 0 0 0 0 0 -8.3466 3.3476 -4.7893 C 0 0 0 0 0 0 -7.3963 2.9124 -3.6530 C 0 0 0 0 0 0 0.5808 3.0581 1.9204 O 0 0 0 0 0 0 4.2972 3.5072 -0.6274 H 0 0 0 0 0 0 3.0274 3.7675 1.4953 H 0 0 0 0 0 0 0.8697 1.7053 -2.4768 H 0 0 0 0 0 0 -1.1894 1.3687 -1.3448 H 0 0 0 0 0 0 -3.0951 1.0007 -0.4171 H 0 0 0 0 0 0 -5.0470 0.0554 0.4265 H 0 0 0 0 0 0 -5.5564 0.4422 2.0349 H 0 0 0 0 0 0 -6.2949 2.6030 2.6267 H 0 0 0 0 0 0 -10.4045 4.8640 -3.3712 H 0 0 0 0 0 0 -9.3931 6.2821 -3.2391 H 0 0 0 0 0 0 -9.3634 5.1283 -5.5408 H 0 0 0 0 0 0 -7.7959 5.4283 -4.8302 H 0 0 0 0 0 0 -9.2690 2.7699 -4.7148 H 0 0 0 0 0 0 -7.9103 3.1016 -5.7578 H 0 0 0 0 0 0 -6.3787 3.2114 -3.9064 H 0 0 0 0 0 0 -7.3830 1.8236 -3.5936 H 0 0 0 0 0 0 -0.3196 2.7458 1.9002 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00958275 > -12.8946 > 9.75736e-05 > 1 $$$$ ZINC00958574 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -3.9202 2.8499 -0.0781 C 0 0 0 0 0 0 -2.5668 3.5448 0.0062 C 0 0 0 0 0 0 -1.3556 2.9300 0.1496 C 0 0 0 0 0 0 -0.0620 3.7484 0.2913 C 0 0 2 0 0 0 0.3906 3.4768 1.2464 H 0 0 0 0 0 0 -0.3639 5.1710 0.3582 N 0 0 0 0 0 0 -1.5586 5.7509 0.2072 C 0 0 0 0 0 0 -1.5482 7.0708 0.3091 N 0 0 0 0 0 0 -0.2111 7.2168 0.5429 C 0 0 0 0 0 0 0.5568 6.1350 0.6022 N 0 0 0 0 0 0 0.4925 8.8102 0.7885 S 0 0 0 0 0 0 -0.8777 9.9793 0.5809 C 0 0 0 0 0 0 -0.3675 11.4040 0.7285 C 0 0 0 0 0 0 -0.2046 11.9391 2.0249 C 0 0 0 0 0 0 0.2686 13.2535 2.2014 C 0 0 0 0 0 0 0.5852 14.0424 1.0798 C 0 0 0 0 0 0 0.4305 13.5134 -0.2158 C 0 0 0 0 0 0 -0.0420 12.1986 -0.3981 C 0 0 0 0 0 0 -0.2070 11.5957 -2.0097 Cl 0 0 0 0 0 0 -2.6577 4.9352 -0.0209 N 0 0 0 0 0 0 0.9344 3.4718 -0.8326 C 0 0 0 0 0 0 0.5883 3.7571 -2.1820 C 0 0 0 0 0 0 1.4972 3.4986 -3.2331 C 0 0 0 0 0 0 2.7454 2.9518 -2.8982 C 0 0 0 0 0 0 3.0863 2.6721 -1.5913 C 0 0 0 0 0 0 2.2030 2.9194 -0.5290 C 0 0 0 0 0 0 4.3395 2.1536 -1.5497 O 0 0 0 0 0 0 4.7870 2.1243 -2.8805 C 0 0 0 0 0 0 3.7734 2.6183 -3.7185 O 0 0 0 0 0 0 -1.2215 1.4784 0.2595 C 0 0 0 0 0 0 -0.6617 0.8874 1.1744 O 0 0 0 0 0 0 -1.7270 0.8024 -0.7677 N 0 0 0 0 0 0 -4.0339 2.1300 0.7341 H 0 0 0 0 0 0 -4.7479 3.5563 -0.0020 H 0 0 0 0 0 0 -4.0283 2.3197 -1.0243 H 0 0 0 0 0 0 -1.3568 9.8178 -0.3842 H 0 0 0 0 0 0 -1.6346 9.7772 1.3391 H 0 0 0 0 0 0 -0.4371 11.3356 2.8906 H 0 0 0 0 0 0 0.3927 13.6543 3.1974 H 0 0 0 0 0 0 0.9510 15.0503 1.2119 H 0 0 0 0 0 0 0.6784 14.1162 -1.0771 H 0 0 0 0 0 0 -3.5529 5.3951 -0.0988 H 0 0 0 0 0 0 -0.3775 4.1823 -2.4133 H 0 0 0 0 0 0 1.2466 3.7159 -4.2606 H 0 0 0 0 0 0 2.4917 2.6904 0.4864 H 0 0 0 0 0 0 5.0291 1.0990 -3.1625 H 0 0 0 0 0 0 5.6777 2.7459 -2.9791 H 0 0 0 0 0 0 -1.6318 -0.2003 -0.7625 H 0 0 0 0 0 0 -2.1534 1.2933 -1.5356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 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 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00958574 > 4_R_6_3_21_5 > 15.1979 > 9.02565e-05 > 1 > 4_R_6_3_21_5 $$$$ ZINC00958575 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.6990 -2.3783 -5.9885 C 0 0 0 0 0 0 2.6820 -1.2808 -5.7006 C 0 0 0 0 0 0 1.9404 -0.6089 -6.6302 C 0 0 0 0 0 0 0.8936 0.4344 -6.2071 C 0 0 1 0 0 0 -0.0708 0.1020 -6.5948 H 0 0 0 0 0 0 0.7725 0.4755 -4.7568 N 0 0 0 0 0 0 1.5160 -0.1870 -3.8654 C 0 0 0 0 0 0 1.1953 0.0405 -2.6014 N 0 0 0 0 0 0 0.1711 0.9122 -2.8358 C 0 0 0 0 0 0 -0.1510 1.2091 -4.0895 N 0 0 0 0 0 0 -0.7333 1.6200 -1.5034 S 0 0 0 0 0 0 0.0560 0.9909 0.0028 C 0 0 0 0 0 0 -0.6244 1.5818 1.2274 C 0 0 0 0 0 0 -1.8188 0.9915 1.6952 C 0 0 0 0 0 0 -2.4791 1.5128 2.8244 C 0 0 0 0 0 0 -1.9494 2.6320 3.4932 C 0 0 0 0 0 0 -0.7618 3.2291 3.0290 C 0 0 0 0 0 0 -0.0973 2.7120 1.8993 C 0 0 0 0 0 0 1.3533 3.4868 1.3671 Cl 0 0 0 0 0 0 2.5099 -1.0308 -4.3405 N 0 0 0 0 0 0 1.1996 1.8282 -6.7515 C 0 0 0 0 0 0 2.4003 2.4937 -6.3804 C 0 0 0 0 0 0 2.7005 3.7801 -6.8830 C 0 0 0 0 0 0 1.7766 4.3721 -7.7576 C 0 0 0 0 0 0 0.6109 3.7311 -8.1219 C 0 0 0 0 0 0 0.2884 2.4540 -7.6372 C 0 0 0 0 0 0 -0.0951 4.5199 -8.9707 O 0 0 0 0 0 0 0.6620 5.6927 -9.1240 C 0 0 0 0 0 0 1.8395 5.5835 -8.3656 O 0 0 0 0 0 0 2.0330 -0.8929 -8.0613 C 0 0 0 0 0 0 1.0912 -1.1893 -8.7856 O 0 0 0 0 0 0 3.2547 -0.7580 -8.5684 N 0 0 0 0 0 0 4.0204 -2.8867 -5.0786 H 0 0 0 0 0 0 3.2713 -3.1354 -6.6479 H 0 0 0 0 0 0 4.5890 -1.9697 -6.4670 H 0 0 0 0 0 0 -0.0292 -0.0958 0.0207 H 0 0 0 0 0 0 1.1216 1.2167 -0.0178 H 0 0 0 0 0 0 -2.2359 0.1377 1.1808 H 0 0 0 0 0 0 -3.3943 1.0563 3.1742 H 0 0 0 0 0 0 -2.4551 3.0359 4.3582 H 0 0 0 0 0 0 -0.3575 4.0914 3.5384 H 0 0 0 0 0 0 3.0354 -1.5442 -3.6481 H 0 0 0 0 0 0 3.0933 2.0183 -5.7016 H 0 0 0 0 0 0 3.6067 4.2964 -6.6039 H 0 0 0 0 0 0 -0.6298 1.9711 -7.9381 H 0 0 0 0 0 0 0.0819 6.5486 -8.7768 H 0 0 0 0 0 0 0.9144 5.8302 -10.1760 H 0 0 0 0 0 0 4.0195 -0.4783 -7.9775 H 0 0 0 0 0 0 3.3716 -0.9074 -9.5576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 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 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00958575 > 4_S_6_3_21_5 > 15.1979 > 9.85858e-05 > 1 > 4_S_6_3_21_5 $$$$ ZINC00959847 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.2226 6.0960 0.0480 C 0 0 0 0 0 0 -0.0257 5.4188 0.0551 O 0 0 0 0 0 0 -0.0070 4.0395 0.0107 C 0 0 0 0 0 0 1.1696 3.2513 -0.0283 C 0 0 0 0 0 0 1.0889 1.8428 -0.0743 C 0 0 0 0 0 0 -0.1762 1.2156 -0.0804 C 0 0 0 0 0 0 -1.3494 1.9908 -0.0406 C 0 0 0 0 0 0 -1.2578 3.3929 0.0045 C 0 0 0 0 0 0 -2.3822 4.1581 0.0429 O 0 0 0 0 0 0 2.3636 1.0028 -0.1153 C 0 0 1 0 0 0 3.2318 1.6635 -0.0841 H 0 0 0 0 0 0 2.4627 0.0850 1.1069 C 0 0 0 0 0 0 2.6941 0.6499 2.4435 C 0 0 0 0 0 0 2.8643 1.8422 2.6899 O 0 0 0 0 0 0 2.7338 -0.2567 3.4408 N 0 0 0 0 0 0 2.8747 0.1052 4.3695 H 0 0 0 0 0 0 2.6108 -1.6340 3.2558 C 0 0 0 0 0 0 2.4472 -2.1334 2.0697 N 0 0 0 0 0 0 2.3760 -1.2622 0.9833 C 0 0 0 0 0 0 2.2318 -1.8975 -0.2368 N 0 0 0 0 0 0 2.3737 -1.1755 -1.4150 C 0 0 0 0 0 0 2.4604 0.1792 -1.4094 C 0 0 0 0 0 0 2.7153 0.9188 -2.6747 C 0 0 0 0 0 0 2.8662 2.1387 -2.7298 O 0 0 0 0 0 0 2.8663 0.1167 -3.9702 C 0 0 0 0 0 0 2.0808 -1.2027 -3.9244 C 0 0 0 0 0 0 2.4312 -2.0251 -2.6758 C 0 0 0 0 0 0 2.7294 -2.4935 4.8465 S 0 0 0 0 0 0 2.5239 -4.2164 4.3144 C 0 0 0 0 0 0 2.6121 -5.1398 5.5151 C 0 0 0 0 0 0 3.8704 -5.4474 6.0767 C 0 0 0 0 0 0 3.9585 -6.3014 7.1936 C 0 0 0 0 0 0 2.7889 -6.8509 7.7537 C 0 0 0 0 0 0 1.5319 -6.5448 7.1964 C 0 0 0 0 0 0 1.4418 -5.6913 6.0804 C 0 0 0 0 0 0 0.2274 -5.4052 5.5545 F 0 0 0 0 0 0 1.8234 5.8329 0.9199 H 0 0 0 0 0 0 1.7884 5.8794 -0.8594 H 0 0 0 0 0 0 1.0500 7.1716 0.0795 H 0 0 0 0 0 0 2.1477 3.7066 -0.0257 H 0 0 0 0 0 0 -0.2501 0.1382 -0.1146 H 0 0 0 0 0 0 -2.3181 1.5138 -0.0445 H 0 0 0 0 0 0 -2.1074 5.0648 0.0683 H 0 0 0 0 0 0 2.1774 -2.9059 -0.2580 H 0 0 0 0 0 0 2.5304 0.7292 -4.8071 H 0 0 0 0 0 0 3.9270 -0.0802 -4.1243 H 0 0 0 0 0 0 1.0116 -0.9835 -3.9277 H 0 0 0 0 0 0 2.2763 -1.7859 -4.8247 H 0 0 0 0 0 0 1.7628 -2.8834 -2.5912 H 0 0 0 0 0 0 3.4439 -2.4196 -2.7734 H 0 0 0 0 0 0 1.5658 -4.3292 3.8054 H 0 0 0 0 0 0 3.3015 -4.4725 3.5943 H 0 0 0 0 0 0 4.7709 -5.0251 5.6543 H 0 0 0 0 0 0 4.9233 -6.5337 7.6223 H 0 0 0 0 0 0 2.8544 -7.5052 8.6110 H 0 0 0 0 0 0 0.6319 -6.9623 7.6231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 M END > ZINC00959847 > 10_R_12_22_5_11 > -4.78559 > 8.49692e-05 > 1 > 10_R_12_22_5_11 $$$$ ZINC00959847 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.4815 6.1190 -0.4891 C 0 0 0 0 0 0 0.1931 5.5451 -0.3226 O 0 0 0 0 0 0 0.1155 4.1755 -0.1717 C 0 0 0 0 0 0 1.2329 3.3054 -0.1356 C 0 0 0 0 0 0 1.0552 1.9131 0.0162 C 0 0 0 0 0 0 -0.2494 1.3855 0.1328 C 0 0 0 0 0 0 -1.3643 2.2429 0.1023 C 0 0 0 0 0 0 -1.1757 3.6276 -0.0493 C 0 0 0 0 0 0 -2.2431 4.4706 -0.0849 O 0 0 0 0 0 0 2.2687 0.9844 0.0433 C 0 0 1 0 0 0 3.1790 1.5856 0.0818 H 0 0 0 0 0 0 2.2749 0.0894 1.2924 C 0 0 0 0 0 0 2.5302 0.7220 2.6037 C 0 0 0 0 0 0 2.7585 1.9266 2.7078 O 0 0 0 0 0 0 2.5164 -0.0987 3.7370 N 0 0 0 0 0 0 1.7985 -2.9604 2.3592 H 0 0 0 0 0 0 2.3130 -1.3722 3.6173 C 0 0 0 0 0 0 2.0862 -1.9978 2.3985 N 0 0 0 0 0 0 2.0835 -1.2564 1.2267 C 0 0 0 0 0 0 1.8992 -1.8701 -0.0110 N 0 0 0 0 0 0 2.1468 -1.1994 -1.2002 C 0 0 0 0 0 0 2.3490 0.1370 -1.2262 C 0 0 0 0 0 0 2.7160 0.8195 -2.4964 C 0 0 0 0 0 0 2.9781 2.0192 -2.5731 O 0 0 0 0 0 0 2.8418 -0.0269 -3.7661 C 0 0 0 0 0 0 1.9433 -1.2722 -3.7178 C 0 0 0 0 0 0 2.1743 -2.0865 -2.4364 C 0 0 0 0 0 0 2.2745 -2.5276 5.0296 S 0 0 0 0 0 0 2.7184 -4.1361 4.3064 C 0 0 0 0 0 0 2.8036 -5.1929 5.3928 C 0 0 0 0 0 0 3.7932 -5.0973 6.3955 C 0 0 0 0 0 0 3.8768 -6.0756 7.4055 C 0 0 0 0 0 0 2.9728 -7.1554 7.4164 C 0 0 0 0 0 0 1.9860 -7.2558 6.4164 C 0 0 0 0 0 0 1.9006 -6.2786 5.4065 C 0 0 0 0 0 0 0.9518 -6.3913 4.4461 F 0 0 0 0 0 0 2.1110 5.9445 0.3846 H 0 0 0 0 0 0 1.9803 5.7285 -1.3775 H 0 0 0 0 0 0 1.3830 7.1972 -0.6139 H 0 0 0 0 0 0 2.2386 3.6841 -0.2322 H 0 0 0 0 0 0 -0.3994 0.3221 0.2481 H 0 0 0 0 0 0 -2.3627 1.8421 0.1944 H 0 0 0 0 0 0 -1.9072 5.3513 -0.1846 H 0 0 0 0 0 0 1.7385 -2.8646 -0.0694 H 0 0 0 0 0 0 2.5896 0.5897 -4.6291 H 0 0 0 0 0 0 3.8862 -0.3180 -3.8763 H 0 0 0 0 0 0 0.8982 -0.9615 -3.7687 H 0 0 0 0 0 0 2.1201 -1.8948 -4.5954 H 0 0 0 0 0 0 1.4302 -2.8807 -2.3581 H 0 0 0 0 0 0 3.1516 -2.5695 -2.4863 H 0 0 0 0 0 0 1.9815 -4.4243 3.5582 H 0 0 0 0 0 0 3.6843 -4.0549 3.8066 H 0 0 0 0 0 0 4.4859 -4.2674 6.3967 H 0 0 0 0 0 0 4.6327 -5.9953 8.1742 H 0 0 0 0 0 0 3.0346 -7.9053 8.1918 H 0 0 0 0 0 0 1.2908 -8.0822 6.4210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 2 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 M END > ZINC00959847 > 10_R_12_22_5_11 > 28.8565 > 0.000100379 > 1 > 10_R_12_22_5_11 $$$$ ZINC00959847 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.3864 6.0884 -0.6454 C 0 0 0 0 0 0 0.1542 5.5032 -0.2488 O 0 0 0 0 0 0 0.1188 4.1359 -0.0700 C 0 0 0 0 0 0 1.2539 3.2899 -0.1194 C 0 0 0 0 0 0 1.1193 1.8967 0.0655 C 0 0 0 0 0 0 -0.1574 1.3438 0.3034 C 0 0 0 0 0 0 -1.2879 2.1787 0.3652 C 0 0 0 0 0 0 -1.1438 3.5649 0.1802 C 0 0 0 0 0 0 -2.2284 4.3837 0.2345 O 0 0 0 0 0 0 2.3491 0.9948 0.0173 C 0 0 1 0 0 0 3.2428 1.6214 0.0219 H 0 0 0 0 0 0 2.4303 0.1351 1.2841 C 0 0 0 0 0 0 2.5367 0.6644 2.5794 C 0 0 0 0 0 0 2.5461 2.0103 2.7836 O 0 0 0 0 0 0 2.6168 -0.1321 3.6504 N 0 0 0 0 0 0 2.0242 2.4571 2.1344 H 0 0 0 0 0 0 2.5761 -1.4383 3.4368 C 0 0 0 0 0 0 2.4716 -2.0604 2.2668 N 0 0 0 0 0 0 2.4003 -1.2663 1.1967 C 0 0 0 0 0 0 2.3098 -1.8716 0.0006 N 0 0 0 0 0 0 2.3769 -1.2007 -1.2132 C 0 0 0 0 0 0 2.4209 0.1521 -1.2612 C 0 0 0 0 0 0 2.6022 0.8548 -2.5633 C 0 0 0 0 0 0 2.7293 2.0748 -2.6630 O 0 0 0 0 0 0 2.7102 0.0107 -3.8365 C 0 0 0 0 0 0 1.9758 -1.3330 -3.7024 C 0 0 0 0 0 0 2.4117 -2.0961 -2.4429 C 0 0 0 0 0 0 2.6797 -2.4483 4.9018 S 0 0 0 0 0 0 2.5852 -4.1313 4.2190 C 0 0 0 0 0 0 2.6523 -5.1626 5.3338 C 0 0 0 0 0 0 3.7841 -5.2179 6.1766 C 0 0 0 0 0 0 3.8562 -6.1735 7.2091 C 0 0 0 0 0 0 2.7976 -7.0817 7.4023 C 0 0 0 0 0 0 1.6687 -7.0331 6.5614 C 0 0 0 0 0 0 1.5945 -6.0783 5.5292 C 0 0 0 0 0 0 0.5050 -6.0524 4.7249 F 0 0 0 0 0 0 2.1473 5.9768 0.1281 H 0 0 0 0 0 0 1.7527 5.6560 -1.5779 H 0 0 0 0 0 0 1.2415 7.1557 -0.8123 H 0 0 0 0 0 0 2.2364 3.6901 -0.3203 H 0 0 0 0 0 0 -0.2751 0.2785 0.4411 H 0 0 0 0 0 0 -2.2659 1.7591 0.5509 H 0 0 0 0 0 0 -1.9384 5.2721 0.0755 H 0 0 0 0 0 0 2.2903 -2.8802 0.0243 H 0 0 0 0 0 0 2.3088 0.5800 -4.6752 H 0 0 0 0 0 0 3.7673 -0.1570 -4.0421 H 0 0 0 0 0 0 0.9002 -1.1517 -3.6637 H 0 0 0 0 0 0 2.1502 -1.9438 -4.5887 H 0 0 0 0 0 0 1.7803 -2.9743 -2.2977 H 0 0 0 0 0 0 3.4330 -2.4582 -2.5732 H 0 0 0 0 0 0 1.6619 -4.2335 3.6483 H 0 0 0 0 0 0 3.4134 -4.2923 3.5288 H 0 0 0 0 0 0 4.5966 -4.5193 6.0363 H 0 0 0 0 0 0 4.7225 -6.2067 7.8546 H 0 0 0 0 0 0 2.8500 -7.8142 8.1947 H 0 0 0 0 0 0 0.8545 -7.7279 6.7046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 19 1 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 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 M END > ZINC00959847 > 10_S_22_12_5_11 > -99.2438 > 9.25614e-05 > 1 > 10_S_22_12_5_11 $$$$ ZINC00960114 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.5876 3.6984 -11.6550 C 0 0 0 0 0 0 4.4820 3.4297 -10.1682 C 0 0 0 0 0 0 5.1001 4.2984 -9.2454 C 0 0 0 0 0 0 5.0033 4.0464 -7.8627 C 0 0 0 0 0 0 4.2841 2.9275 -7.3935 C 0 0 0 0 0 0 3.6750 2.0544 -8.3186 C 0 0 0 0 0 0 3.7712 2.3051 -9.7012 C 0 0 0 0 0 0 4.1984 2.6404 -5.9063 C 0 0 0 0 0 0 2.9245 2.1295 -5.5411 O 0 0 0 0 0 0 2.8674 1.6424 -4.2608 C 0 0 0 0 0 0 2.8228 2.5166 -3.1483 C 0 0 0 0 0 0 2.7571 1.9625 -1.8448 C 0 0 0 0 0 0 2.7241 0.5649 -1.6534 C 0 0 0 0 0 0 2.7515 -0.2903 -2.7744 C 0 0 0 0 0 0 2.8232 0.2464 -4.0707 C 0 0 0 0 0 0 2.8694 -1.0015 -5.6595 Br 0 0 0 0 0 0 2.6306 -0.0149 -0.2429 C 0 0 1 0 0 0 2.7330 0.7939 0.4822 H 0 0 0 0 0 0 1.2794 -0.6955 0.0328 C 0 0 0 0 0 0 1.2176 -2.0081 0.4080 C 0 0 0 0 0 0 2.3818 -2.7638 0.5350 N 0 0 0 0 0 0 3.6431 -2.2128 0.3696 C 0 0 0 0 0 0 3.7298 -0.9363 0.0090 N 0 0 0 0 0 0 5.0394 -0.6036 -0.0658 N 0 0 0 0 0 0 5.6385 -1.7552 0.2474 C 0 0 0 0 0 0 4.8097 -2.8084 0.5351 N 0 0 0 0 0 0 -0.0430 -2.7808 0.7769 C 0 0 0 0 0 0 0.0953 0.1593 -0.0594 C 0 0 0 0 0 0 -0.0146 1.2677 0.4505 O 0 0 0 0 0 0 -0.8807 -0.3280 -0.8194 N 0 0 0 0 0 0 2.8374 3.8730 -3.4005 O 0 0 0 0 0 0 2.6834 4.7655 -2.3070 C 0 0 0 0 0 0 5.4654 3.1991 -12.0656 H 0 0 0 0 0 0 3.7055 3.3310 -12.1801 H 0 0 0 0 0 0 4.6750 4.7671 -11.8526 H 0 0 0 0 0 0 5.6515 5.1601 -9.5928 H 0 0 0 0 0 0 5.4813 4.7159 -7.1627 H 0 0 0 0 0 0 3.1308 1.1902 -7.9645 H 0 0 0 0 0 0 3.2976 1.6290 -10.3981 H 0 0 0 0 0 0 4.4115 3.5539 -5.3505 H 0 0 0 0 0 0 4.9788 1.9197 -5.6555 H 0 0 0 0 0 0 2.7198 2.5958 -0.9714 H 0 0 0 0 0 0 2.7223 -1.3624 -2.6475 H 0 0 0 0 0 0 2.3511 -3.7268 0.8359 H 0 0 0 0 0 0 6.7155 -1.8394 0.2749 H 0 0 0 0 0 0 -0.6497 -2.9836 -0.1056 H 0 0 0 0 0 0 0.1888 -3.7402 1.2413 H 0 0 0 0 0 0 -0.6469 -2.2160 1.4890 H 0 0 0 0 0 0 -0.7766 -1.2255 -1.2631 H 0 0 0 0 0 0 -1.7059 0.2357 -0.9471 H 0 0 0 0 0 0 3.5151 4.6840 -1.6060 H 0 0 0 0 0 0 2.6666 5.7896 -2.6794 H 0 0 0 0 0 0 1.7448 4.5921 -1.7784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00960114 > 17_S_23_19_13_18 > 22.1445 > 7.59561e-05 > 1 > 17_S_23_19_13_18 $$$$ ZINC00960115 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.9939 5.6851 0.0781 C 0 0 0 0 0 0 7.6354 5.0384 -0.0945 C 0 0 0 0 0 0 7.3567 3.8020 0.5233 C 0 0 0 0 0 0 6.0939 3.1998 0.3609 C 0 0 0 0 0 0 5.0999 3.8306 -0.4157 C 0 0 0 0 0 0 5.3836 5.0625 -1.0413 C 0 0 0 0 0 0 6.6463 5.6659 -0.8795 C 0 0 0 0 0 0 3.7493 3.1669 -0.6078 C 0 0 0 0 0 0 3.3045 2.5249 0.5785 O 0 0 0 0 0 0 2.2074 1.7226 0.3981 C 0 0 0 0 0 0 0.9165 2.2781 0.2287 C 0 0 0 0 0 0 -0.1866 1.4048 0.0529 C 0 0 0 0 0 0 -0.0093 0.0050 0.0580 C 0 0 0 0 0 0 1.2816 -0.5307 0.2460 C 0 0 0 0 0 0 2.3835 0.3242 0.4145 C 0 0 0 0 0 0 4.2239 -0.4694 0.6738 Br 0 0 0 0 0 0 -1.2122 -0.9220 -0.1103 C 0 0 2 0 0 0 -2.0920 -0.3234 -0.3513 H 0 0 0 0 0 0 -1.5420 -1.7081 1.1697 C 0 0 0 0 0 0 -1.5663 -3.0744 1.1683 C 0 0 0 0 0 0 -1.2776 -3.7865 0.0055 N 0 0 0 0 0 0 -1.0350 -3.1578 -1.2060 C 0 0 0 0 0 0 -1.0105 -1.8289 -1.2315 N 0 0 0 0 0 0 -0.7880 -1.4321 -2.5061 N 0 0 0 0 0 0 -0.6754 -2.5987 -3.1462 C 0 0 0 0 0 0 -0.8241 -3.7251 -2.3794 N 0 0 0 0 0 0 -1.9439 -3.9695 2.3424 C 0 0 0 0 0 0 -1.8932 -0.9101 2.3449 C 0 0 0 0 0 0 -2.6858 0.0239 2.3509 O 0 0 0 0 0 0 -1.2231 -1.2268 3.4488 N 0 0 0 0 0 0 0.8043 3.6531 0.2532 O 0 0 0 0 0 0 -0.4933 4.2264 0.1947 C 0 0 0 0 0 0 9.6733 5.3466 -0.7044 H 0 0 0 0 0 0 8.9183 6.7714 0.0227 H 0 0 0 0 0 0 9.4271 5.4277 1.0451 H 0 0 0 0 0 0 8.1076 3.3083 1.1230 H 0 0 0 0 0 0 5.8846 2.2510 0.8345 H 0 0 0 0 0 0 4.6323 5.5491 -1.6459 H 0 0 0 0 0 0 6.8512 6.6109 -1.3615 H 0 0 0 0 0 0 3.8417 2.4402 -1.4170 H 0 0 0 0 0 0 3.0228 3.9148 -0.9266 H 0 0 0 0 0 0 -1.1867 1.7896 -0.0776 H 0 0 0 0 0 0 1.4358 -1.5996 0.2574 H 0 0 0 0 0 0 -1.3172 -4.7950 -0.0147 H 0 0 0 0 0 0 -0.4834 -2.6408 -4.2088 H 0 0 0 0 0 0 -2.8763 -3.6336 2.7990 H 0 0 0 0 0 0 -2.0916 -5.0053 2.0337 H 0 0 0 0 0 0 -1.1647 -3.9642 3.1046 H 0 0 0 0 0 0 -0.5493 -1.9745 3.4349 H 0 0 0 0 0 0 -1.3993 -0.6852 4.2798 H 0 0 0 0 0 0 -1.1201 3.8826 1.0189 H 0 0 0 0 0 0 -0.4106 5.3102 0.2746 H 0 0 0 0 0 0 -0.9852 4.0030 -0.7529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00960115 > 17_R_23_19_13_18 > 22.1445 > 0.000102324 > 1 > 17_R_23_19_13_18 $$$$ ZINC00982621 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.9560 -8.8118 -0.3361 C 0 0 0 0 0 0 1.1634 -10.2001 -0.2219 C 0 0 0 0 0 0 0.4800 -11.0872 -1.0732 C 0 0 0 0 0 0 -0.4130 -10.5847 -2.0368 C 0 0 0 0 0 0 -0.6222 -9.1967 -2.1533 C 0 0 0 0 0 0 0.0681 -8.2959 -1.3052 C 0 0 0 0 0 0 -0.0924 -6.8843 -1.3482 N 0 0 0 0 0 0 -0.6866 -6.1020 -2.2657 C 0 0 0 0 0 0 -1.2244 -6.5057 -3.2940 O 0 0 0 0 0 0 -0.6627 -4.5991 -1.9759 C 0 0 0 0 0 0 0.1414 -4.3403 -0.8237 O 0 0 0 0 0 0 0.2903 -3.0338 -0.4156 C 0 0 0 0 0 0 1.1077 -2.8105 0.7125 C 0 0 0 0 0 0 1.3206 -1.5065 1.2019 C 0 0 0 0 0 0 0.7103 -0.4151 0.5576 C 0 0 0 0 0 0 -0.1125 -0.6185 -0.5657 C 0 0 0 0 0 0 -0.3222 -1.9241 -1.0536 C 0 0 0 0 0 0 1.0007 1.2460 1.1606 S 0 0 0 0 0 0 -0.0211 2.1458 0.6068 O 0 0 0 0 0 0 1.2519 1.1715 2.6060 O 0 0 0 0 0 0 2.4996 1.6517 0.4278 N 0 0 2 0 0 0 2.5957 1.8449 -1.0197 C 0 0 0 0 0 0 3.2982 0.6412 -1.6782 C 0 0 0 0 0 0 3.4643 0.8578 -3.1906 C 0 0 0 0 0 0 4.2127 2.1674 -3.4888 C 0 0 0 0 0 0 3.5158 3.3686 -2.8287 C 0 0 0 0 0 0 3.3455 3.1555 -1.3159 C 0 0 0 0 0 0 0.7954 -13.1959 -0.8989 I 0 0 0 0 0 0 1.4908 -8.1481 0.3274 H 0 0 0 0 0 0 1.8469 -10.5877 0.5192 H 0 0 0 0 0 0 -0.9411 -11.2655 -2.6880 H 0 0 0 0 0 0 -1.3228 -8.8524 -2.8987 H 0 0 0 0 0 0 0.3292 -6.3552 -0.5984 H 0 0 0 0 0 0 -1.6882 -4.2632 -1.8150 H 0 0 0 0 0 0 -0.2612 -4.0841 -2.8500 H 0 0 0 0 0 0 1.5753 -3.6481 1.2095 H 0 0 0 0 0 0 1.9431 -1.3359 2.0683 H 0 0 0 0 0 0 -0.5762 0.2307 -1.0472 H 0 0 0 0 0 0 -0.9592 -2.0431 -1.9170 H 0 0 0 0 0 0 3.2789 1.1601 0.8588 H 0 0 0 0 0 0 1.5871 1.9345 -1.4287 H 0 0 0 0 0 0 4.2809 0.4900 -1.2290 H 0 0 0 0 0 0 2.7342 -0.2757 -1.5052 H 0 0 0 0 0 0 2.4827 0.8812 -3.6663 H 0 0 0 0 0 0 3.9992 0.0154 -3.6308 H 0 0 0 0 0 0 4.2784 2.3221 -4.5666 H 0 0 0 0 0 0 5.2392 2.0949 -3.1262 H 0 0 0 0 0 0 2.5376 3.5225 -3.2866 H 0 0 0 0 0 0 4.0872 4.2792 -3.0128 H 0 0 0 0 0 0 2.8042 3.9993 -0.8846 H 0 0 0 0 0 0 4.3265 3.1430 -0.8388 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00982621 > -3.0489 > 6.69721e-05 > 1 > 21_S_18_22_40 $$$$ ZINC01008081 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.6735 3.1904 -1.1048 C 0 0 0 0 0 0 -0.3426 2.2686 -1.4175 C 0 0 0 0 0 0 -1.1141 1.6823 -0.3860 C 0 0 0 0 0 0 -0.8404 2.0239 0.9551 C 0 0 0 0 0 0 0.1776 2.9498 1.2814 C 0 0 0 0 0 0 0.9317 3.5309 0.2364 C 0 0 0 0 0 0 0.4475 3.3032 2.6895 N 0 3 0 0 0 0 1.3527 4.0977 2.9239 O 0 0 0 0 0 0 -0.2468 2.7886 3.5604 O 0 5 0 0 0 0 -2.1490 0.7349 -0.6092 N 0 0 0 0 0 0 -2.7647 0.3686 -1.7447 C 0 0 0 0 0 0 -2.5380 0.8436 -2.8548 O 0 0 0 0 0 0 -3.8343 -0.7163 -1.6037 C 0 0 0 0 0 0 -3.3928 -1.9232 -0.8726 N 0 0 2 0 0 0 -2.9823 -3.1192 -1.6412 C 0 0 0 0 0 0 -1.8601 -2.8000 -2.6518 C 0 0 0 0 0 0 -1.4180 -4.0696 -3.3970 C 0 0 0 0 0 0 -2.6091 -4.7533 -4.0898 C 0 0 0 0 0 0 -3.7381 -5.0584 -3.0906 C 0 0 0 0 0 0 -4.1823 -3.7895 -2.3450 C 0 0 0 0 0 0 -3.5923 -2.0019 0.8425 S 0 0 0 0 0 0 -2.5975 -2.9483 1.3640 O 0 0 0 0 0 0 -3.6291 -0.6138 1.3274 O 0 0 0 0 0 0 -5.2246 -2.7195 1.0214 C 0 0 0 0 0 0 -6.3620 -1.8896 0.9685 C 0 0 0 0 0 0 -7.6458 -2.4583 1.0977 C 0 0 0 0 0 0 -7.7859 -3.8491 1.2811 C 0 0 0 0 0 0 -6.6444 -4.6742 1.3397 C 0 0 0 0 0 0 -5.3590 -4.1092 1.2118 C 0 0 0 0 0 0 -9.3564 -4.5421 1.4342 Cl 0 0 0 0 0 0 1.2572 3.6350 -1.8979 H 0 0 0 0 0 0 -0.5049 2.0241 -2.4566 H 0 0 0 0 0 0 -1.4192 1.5735 1.7497 H 0 0 0 0 0 0 1.7149 4.2404 0.4630 H 0 0 0 0 0 0 -2.5153 0.2699 0.2178 H 0 0 0 0 0 0 -4.6935 -0.2786 -1.0958 H 0 0 0 0 0 0 -4.1862 -0.9796 -2.6000 H 0 0 0 0 0 0 -2.5726 -3.8443 -0.9362 H 0 0 0 0 0 0 -2.1913 -2.0629 -3.3839 H 0 0 0 0 0 0 -1.0054 -2.3608 -2.1351 H 0 0 0 0 0 0 -0.9535 -4.7630 -2.6944 H 0 0 0 0 0 0 -0.6525 -3.8195 -4.1325 H 0 0 0 0 0 0 -2.2795 -5.6745 -4.5721 H 0 0 0 0 0 0 -2.9875 -4.1095 -4.8853 H 0 0 0 0 0 0 -3.3982 -5.8054 -2.3718 H 0 0 0 0 0 0 -4.5877 -5.4995 -3.6133 H 0 0 0 0 0 0 -4.9550 -4.0477 -1.6216 H 0 0 0 0 0 0 -4.6455 -3.1093 -3.0593 H 0 0 0 0 0 0 -6.2437 -0.8244 0.8341 H 0 0 0 0 0 0 -8.5243 -1.8304 1.0591 H 0 0 0 0 0 0 -6.7569 -5.7390 1.4843 H 0 0 0 0 0 0 -4.4769 -4.7319 1.2557 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01008081 > -14.3452 > 7.33662e-05 > 1 > 14_R_21_15_13 $$$$ ZINC01023071 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.4788 -2.2812 -0.9453 C 0 0 0 0 0 0 0.8140 -0.8237 -0.7058 C 0 0 0 0 0 0 1.4616 -0.4321 0.4826 C 0 0 0 0 0 0 1.7727 0.9226 0.7088 C 0 0 0 0 0 0 1.4430 1.9029 -0.2579 C 0 0 0 0 0 0 0.7828 1.5045 -1.4399 C 0 0 0 0 0 0 0.4723 0.1497 -1.6652 C 0 0 0 0 0 0 1.7064 3.2897 -0.0966 N 0 0 0 0 0 0 2.5699 3.9032 0.7290 C 0 0 0 0 0 0 3.3378 3.3370 1.5045 O 0 0 0 0 0 0 2.5976 5.4270 0.6411 C 0 0 0 0 0 0 3.8045 5.8723 -0.0684 N 0 0 0 0 0 0 5.0504 5.8763 0.5304 C 0 0 0 0 0 0 6.1591 6.3121 -0.1053 C 0 0 0 0 0 0 6.0898 6.8207 -1.4712 C 0 0 0 0 0 0 7.0611 7.2468 -2.1021 O 0 0 0 0 0 0 4.7969 6.8155 -2.0389 N 0 0 0 0 0 0 3.6458 6.3258 -1.3918 C 0 0 0 0 0 0 2.5522 6.2686 -1.9550 O 0 0 0 0 0 0 4.6856 7.1540 -3.4743 C 0 0 0 0 0 0 4.5058 8.6610 -3.6634 C 0 0 0 0 0 0 3.3879 9.1111 -3.8983 O 0 0 0 0 0 0 5.6225 9.3968 -3.5292 N 0 0 0 0 0 0 5.8072 10.8020 -3.6242 C 0 0 0 0 0 0 7.0201 11.3236 -3.1262 C 0 0 0 0 0 0 7.2878 12.7043 -3.1933 C 0 0 0 0 0 0 6.3448 13.5807 -3.7654 C 0 0 0 0 0 0 5.1364 13.0659 -4.2754 C 0 0 0 0 0 0 4.8678 11.6852 -4.2088 C 0 0 0 0 0 0 6.6313 15.0660 -3.8412 C 0 0 0 0 0 0 7.8499 6.2335 0.9227 Br 0 0 0 0 0 0 -0.5069 -2.5118 -0.5409 H 0 0 0 0 0 0 0.4760 -2.5110 -2.0112 H 0 0 0 0 0 0 1.2090 -2.9324 -0.4638 H 0 0 0 0 0 0 1.7219 -1.1673 1.2302 H 0 0 0 0 0 0 2.2586 1.1858 1.6363 H 0 0 0 0 0 0 0.5126 2.2337 -2.1898 H 0 0 0 0 0 0 -0.0297 -0.1376 -2.5778 H 0 0 0 0 0 0 1.2290 3.9022 -0.7405 H 0 0 0 0 0 0 1.6627 5.8132 0.2310 H 0 0 0 0 0 0 2.6348 5.8154 1.6597 H 0 0 0 0 0 0 5.1404 5.5095 1.5432 H 0 0 0 0 0 0 5.5591 6.8206 -4.0371 H 0 0 0 0 0 0 3.8528 6.6447 -3.9620 H 0 0 0 0 0 0 6.4380 8.8644 -3.2533 H 0 0 0 0 0 0 7.7565 10.6685 -2.6835 H 0 0 0 0 0 0 8.2207 13.0860 -2.8044 H 0 0 0 0 0 0 4.4077 13.7256 -4.7238 H 0 0 0 0 0 0 3.9356 11.3280 -4.6195 H 0 0 0 0 0 0 5.7083 15.6435 -3.7819 H 0 0 0 0 0 0 7.2776 15.3813 -3.0216 H 0 0 0 0 0 0 7.1269 15.3057 -4.7822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 31 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 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01023071 > -43.3019 > 6.77821e-05 > 1 $$$$ ZINC01027605 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.3247 2.3591 2.4734 C 0 0 0 0 0 0 3.0020 1.4971 1.4578 C 0 0 0 0 0 0 4.1676 0.7885 1.5378 C 0 0 0 0 0 0 4.3639 0.1273 0.2957 C 0 0 0 0 0 0 3.3152 0.4441 -0.5209 C 0 0 0 0 0 0 2.4760 1.2921 0.1887 N 0 0 0 0 0 0 1.2689 1.8469 -0.2941 C 0 0 0 0 0 0 0.0790 1.1254 -0.0793 C 0 0 0 0 0 0 -1.1706 1.6438 -0.4975 C 0 0 0 0 0 0 -1.2191 2.9011 -1.1418 C 0 0 0 0 0 0 -0.0200 3.6240 -1.3535 C 0 0 0 0 0 0 1.2244 3.1082 -0.9347 C 0 0 0 0 0 0 2.4603 3.9120 -1.1964 C 0 0 0 0 0 0 3.3549 3.5292 -1.9489 O 0 0 0 0 0 0 2.4900 5.1069 -0.6039 N 0 0 0 0 0 0 3.4316 6.0402 -1.0635 N 0 0 2 0 0 0 2.7963 7.4085 -1.8659 S 0 0 0 0 0 0 3.9099 8.0453 -2.5790 O 0 0 0 0 0 0 1.5867 6.9594 -2.5722 O 0 0 0 0 0 0 2.3019 8.4664 -0.5068 C 0 0 0 0 0 0 0.9674 8.9088 -0.4059 C 0 0 0 0 0 0 0.5842 9.7232 0.6796 C 0 0 0 0 0 0 1.5322 10.0883 1.6571 C 0 0 0 0 0 0 2.8652 9.6414 1.5524 C 0 0 0 0 0 0 3.2525 8.8270 0.4685 C 0 0 0 0 0 0 1.0597 11.0808 2.9845 Cl 0 0 0 0 0 0 -2.4601 3.3599 -1.5305 O 0 0 0 0 0 0 -2.5311 4.5360 -2.3230 C 0 0 0 0 0 0 -2.3698 0.9876 -0.3107 O 0 0 0 0 0 0 -2.3504 -0.3012 0.2845 C 0 0 0 0 0 0 3.0233 0.0288 -1.9268 C 0 0 0 0 0 0 1.3090 2.0124 2.6647 H 0 0 0 0 0 0 2.8660 2.3422 3.4194 H 0 0 0 0 0 0 2.2756 3.3937 2.1350 H 0 0 0 0 0 0 4.8161 0.7461 2.4010 H 0 0 0 0 0 0 5.1912 -0.5140 0.0275 H 0 0 0 0 0 0 0.1572 0.1723 0.4203 H 0 0 0 0 0 0 -0.0291 4.5804 -1.8555 H 0 0 0 0 0 0 1.7077 5.4541 -0.0714 H 0 0 0 0 0 0 4.0443 5.5389 -1.7151 H 0 0 0 0 0 0 0.2471 8.6271 -1.1607 H 0 0 0 0 0 0 -0.4355 10.0707 0.7641 H 0 0 0 0 0 0 3.5883 9.9255 2.3034 H 0 0 0 0 0 0 4.2715 8.4794 0.3755 H 0 0 0 0 0 0 -3.5683 4.7155 -2.6058 H 0 0 0 0 0 0 -2.1850 5.4105 -1.7708 H 0 0 0 0 0 0 -1.9524 4.4351 -3.2424 H 0 0 0 0 0 0 -1.7592 -1.0042 -0.3040 H 0 0 0 0 0 0 -1.9621 -0.2642 1.3032 H 0 0 0 0 0 0 -3.3679 -0.6885 0.3344 H 0 0 0 0 0 0 3.0133 0.8914 -2.5933 H 0 0 0 0 0 0 3.7804 -0.6645 -2.2928 H 0 0 0 0 0 0 2.0545 -0.4657 -1.9958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 38 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 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01027605 > -10.3703 > 0.00010609 > 1 > 16_R_17_15_40 $$$$ ZINC01032257 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.7632 -2.5277 -4.9222 C 0 0 0 0 0 0 -6.1268 -1.6276 -5.7989 C 0 0 0 0 0 0 -4.9362 -0.9842 -5.4070 C 0 0 0 0 0 0 -4.3811 -1.2352 -4.1348 C 0 0 0 0 0 0 -5.0176 -2.1429 -3.2620 C 0 0 0 0 0 0 -6.2080 -2.7862 -3.6539 C 0 0 0 0 0 0 -3.0915 -0.5545 -3.7189 C 0 0 0 0 0 0 -3.1749 -0.0261 -2.4068 O 0 0 0 0 0 0 -2.1071 0.5855 -1.8786 C 0 0 0 0 0 0 -1.0525 0.7751 -2.4841 O 0 0 0 0 0 0 -2.3849 0.9968 -0.5751 N 0 0 0 0 0 0 -3.7021 0.9134 0.0565 C 0 0 0 0 0 0 -3.5700 1.6628 1.3830 C 0 0 2 0 0 0 -3.8875 2.6981 1.2458 H 0 0 0 0 0 0 -2.0844 1.6373 1.6993 C 0 0 0 0 0 0 -1.3949 1.6065 0.3245 C 0 0 1 0 0 0 -1.2198 2.6257 -0.0223 H 0 0 0 0 0 0 -0.0675 0.8233 0.3880 C 0 0 0 0 0 0 -0.0722 -0.3495 0.7587 O 0 0 0 0 0 0 1.0324 1.4936 0.0063 N 0 0 0 0 0 0 2.3792 1.0446 -0.0286 C 0 0 0 0 0 0 2.8776 0.0153 0.8066 C 0 0 0 0 0 0 4.2323 -0.3632 0.7358 C 0 0 0 0 0 0 5.1012 0.2857 -0.1604 C 0 0 0 0 0 0 4.6158 1.3176 -0.9846 C 0 0 0 0 0 0 3.2615 1.6983 -0.9156 C 0 0 0 0 0 0 7.1587 -0.2907 -0.2663 I 0 0 0 0 0 0 -4.3210 1.0693 2.4189 O 0 0 0 0 0 0 -7.6757 -3.0221 -5.2233 H 0 0 0 0 0 0 -6.5513 -1.4323 -6.7732 H 0 0 0 0 0 0 -4.4515 -0.2972 -6.0856 H 0 0 0 0 0 0 -4.5920 -2.3450 -2.2892 H 0 0 0 0 0 0 -6.6934 -3.4793 -2.9819 H 0 0 0 0 0 0 -2.8574 0.2471 -4.4210 H 0 0 0 0 0 0 -2.2793 -1.2811 -3.7722 H 0 0 0 0 0 0 -4.4877 1.3380 -0.5707 H 0 0 0 0 0 0 -3.9309 -0.1412 0.2223 H 0 0 0 0 0 0 -1.8549 0.7336 2.2686 H 0 0 0 0 0 0 -1.7722 2.4866 2.3070 H 0 0 0 0 0 0 0.8590 2.3963 -0.4034 H 0 0 0 0 0 0 2.2373 -0.4941 1.5118 H 0 0 0 0 0 0 4.6048 -1.1527 1.3716 H 0 0 0 0 0 0 5.2846 1.8151 -1.6713 H 0 0 0 0 0 0 2.9063 2.4893 -1.5596 H 0 0 0 0 0 0 -5.2358 1.0711 2.1798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01032257 > 13_S_28_12_15_14 > 16_S_11_18_15_17 > -20.3796 > 6.39078e-05 > 1 > 13_S_28_12_15_14 > 16_S_11_18_15_17 $$$$ ZINC01032473 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.5831 -2.6500 -9.5568 C 0 0 0 0 0 0 4.2612 -3.3427 -10.5802 C 0 0 0 0 0 0 3.5871 -3.6877 -11.7669 C 0 0 0 0 0 0 2.2349 -3.3349 -11.9335 C 0 0 0 0 0 0 1.5558 -2.6421 -10.9113 C 0 0 0 0 0 0 2.2186 -2.3051 -9.7101 C 0 0 0 0 0 0 1.4810 -1.5519 -8.6398 C 0 0 0 0 0 0 0.5682 -0.7782 -8.9181 O 0 0 0 0 0 0 1.8415 -1.8343 -7.3840 N 0 0 0 0 0 0 1.2249 -1.2521 -6.2032 C 0 0 0 0 0 0 2.1302 -1.3489 -5.0194 C 0 0 0 0 0 0 3.4372 -0.9379 -4.9239 C 0 0 0 0 0 0 4.0109 -1.1861 -3.6412 C 0 0 0 0 0 0 3.1337 -1.7819 -2.7755 C 0 0 0 0 0 0 1.5816 -2.0576 -3.5188 S 0 0 0 0 0 0 3.4668 -2.2421 -1.0889 S 0 0 0 0 0 0 4.8958 -2.5735 -1.0025 O 0 0 0 0 0 0 2.4228 -3.1756 -0.6437 O 0 0 0 0 0 0 3.2873 -0.8128 -0.1451 N 0 0 0 0 0 0 2.2803 0.0794 -0.1255 C 0 0 0 0 0 0 0.9557 -0.2866 -0.4511 C 0 0 0 0 0 0 -0.0752 0.6712 -0.4201 C 0 0 0 0 0 0 0.2015 2.0014 -0.0559 C 0 0 0 0 0 0 1.5314 2.3798 0.2618 C 0 0 0 0 0 0 2.5563 1.4141 0.2407 C 0 0 0 0 0 0 1.8450 3.6767 0.6006 O 0 0 0 0 0 0 0.8452 4.6320 0.2617 C 0 0 0 0 0 0 -0.5340 4.1076 0.6911 C 0 0 0 0 0 0 -0.8296 2.9112 -0.0210 O 0 0 0 0 0 0 4.4199 -4.5349 -13.0168 Cl 0 0 0 0 0 0 4.1249 -2.3776 -8.6630 H 0 0 0 0 0 0 5.3021 -3.6060 -10.4610 H 0 0 0 0 0 0 1.7201 -3.5927 -12.8475 H 0 0 0 0 0 0 0.5190 -2.3669 -11.0488 H 0 0 0 0 0 0 2.5520 -2.5338 -7.2448 H 0 0 0 0 0 0 0.2820 -1.7656 -6.0085 H 0 0 0 0 0 0 0.9766 -0.2040 -6.3831 H 0 0 0 0 0 0 3.9943 -0.4688 -5.7226 H 0 0 0 0 0 0 5.0295 -0.9285 -3.3897 H 0 0 0 0 0 0 4.1545 -0.5248 0.2761 H 0 0 0 0 0 0 0.7075 -1.3048 -0.7126 H 0 0 0 0 0 0 -1.0868 0.3818 -0.6633 H 0 0 0 0 0 0 3.5601 1.7200 0.4952 H 0 0 0 0 0 0 1.0688 5.5716 0.7669 H 0 0 0 0 0 0 0.8684 4.8280 -0.8113 H 0 0 0 0 0 0 -0.5595 3.9161 1.7649 H 0 0 0 0 0 0 -1.3059 4.8466 0.4760 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01032473 > -16.5037 > 5.44256e-05 > 1 $$$$ ZINC01049223 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.8368 -1.9215 -10.4385 C 0 0 0 0 0 0 -4.8393 -1.1929 -11.1083 C 0 0 0 0 0 0 -4.5729 0.1069 -11.5780 C 0 0 0 0 0 0 -3.3028 0.6796 -11.3788 C 0 0 0 0 0 0 -2.2981 -0.0460 -10.7094 C 0 0 0 0 0 0 -2.5624 -1.3486 -10.2325 C 0 0 0 0 0 0 -1.4772 -2.1314 -9.4992 C 0 0 0 0 0 0 -1.3980 -1.8080 -7.9995 C 0 0 0 0 0 0 -0.4040 -2.1640 -7.3717 O 0 0 0 0 0 0 -2.4327 -1.1379 -7.4591 N 0 0 0 0 0 0 -2.6308 -0.7120 -6.1193 C 0 0 0 0 0 0 -1.9975 -1.3200 -5.0066 C 0 0 0 0 0 0 -2.2578 -0.8567 -3.7015 C 0 0 0 0 0 0 -3.1574 0.2069 -3.5039 C 0 0 0 0 0 0 -3.7976 0.8141 -4.6000 C 0 0 0 0 0 0 -3.5394 0.3484 -5.9047 C 0 0 0 0 0 0 -3.4566 0.8153 -1.8458 S 0 0 0 0 0 0 -4.1389 -0.2325 -1.0762 O 0 0 0 0 0 0 -4.0127 2.1730 -1.9384 O 0 0 0 0 0 0 -1.8798 0.9547 -1.1992 N 0 0 1 0 0 0 -1.0182 2.0223 -1.6935 C 0 0 0 0 0 0 0.1676 2.1633 -0.7362 C 0 0 1 0 0 0 0.7744 1.2559 -0.7479 H 0 0 0 0 0 0 1.0603 3.3720 -1.0035 C 0 0 0 0 0 0 1.6378 3.6282 0.3712 C 0 0 0 0 0 0 0.4424 3.3335 1.2728 C 0 0 0 0 0 0 -0.3220 2.3417 0.5915 O 0 0 0 0 0 0 -6.0126 1.1504 -12.5330 Br 0 0 0 0 0 0 -4.0529 -2.9206 -10.0861 H 0 0 0 0 0 0 -5.8149 -1.6290 -11.2675 H 0 0 0 0 0 0 -3.1026 1.6763 -11.7443 H 0 0 0 0 0 0 -1.3251 0.4029 -10.5640 H 0 0 0 0 0 0 -0.5081 -1.9221 -9.9539 H 0 0 0 0 0 0 -1.6466 -3.2024 -9.6147 H 0 0 0 0 0 0 -3.1288 -0.8477 -8.1305 H 0 0 0 0 0 0 -1.3144 -2.1477 -5.1293 H 0 0 0 0 0 0 -1.7768 -1.3117 -2.8478 H 0 0 0 0 0 0 -4.4835 1.6319 -4.4313 H 0 0 0 0 0 0 -4.0401 0.8208 -6.7377 H 0 0 0 0 0 0 -1.9373 1.0206 -0.1814 H 0 0 0 0 0 0 -1.5827 2.9556 -1.7258 H 0 0 0 0 0 0 -0.6891 1.7983 -2.7086 H 0 0 0 0 0 0 1.8204 3.1800 -1.7612 H 0 0 0 0 0 0 0.4661 4.2298 -1.3220 H 0 0 0 0 0 0 2.4446 2.9233 0.5775 H 0 0 0 0 0 0 2.0261 4.6394 0.4961 H 0 0 0 0 0 0 0.7420 2.9955 2.2653 H 0 0 0 0 0 0 -0.1749 4.2250 1.3918 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01049223 > 22_R_27_21_24_23 > -2.59872 > 7.85612e-05 > 1 > 20_R_17_21_40 > 22_R_27_21_24_23 $$$$ ZINC01049224 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.6485 2.8797 -2.2400 C 0 0 0 0 0 0 6.2537 2.3294 -1.0931 C 0 0 0 0 0 0 5.9773 1.0015 -0.7171 C 0 0 0 0 0 0 5.0957 0.2216 -1.4886 C 0 0 0 0 0 0 4.4887 0.7686 -2.6359 C 0 0 0 0 0 0 4.7592 2.1020 -3.0140 C 0 0 0 0 0 0 4.0941 2.6971 -4.2510 C 0 0 0 0 0 0 2.6673 3.1983 -3.9852 C 0 0 0 0 0 0 1.8872 3.3015 -4.9290 O 0 0 0 0 0 0 2.3465 3.4915 -2.7122 N 0 0 0 0 0 0 1.1082 3.9585 -2.2043 C 0 0 0 0 0 0 0.7527 3.5827 -0.8906 C 0 0 0 0 0 0 -0.4714 4.0080 -0.3378 C 0 0 0 0 0 0 -1.3338 4.8229 -1.0960 C 0 0 0 0 0 0 -0.9710 5.2387 -2.3902 C 0 0 0 0 0 0 0.2501 4.8078 -2.9449 C 0 0 0 0 0 0 -2.9219 5.3117 -0.4237 S 0 0 0 0 0 0 -2.9619 4.9687 1.0056 O 0 0 0 0 0 0 -3.2278 6.6711 -0.8887 O 0 0 0 0 0 0 -4.0097 4.2603 -1.2242 N 0 0 2 0 0 0 -3.9218 2.8304 -0.9420 C 0 0 0 0 0 0 -3.7379 2.0763 -2.2664 C 0 0 2 0 0 0 -4.6823 2.0469 -2.8126 H 0 0 0 0 0 0 -3.1834 0.6555 -2.1006 C 0 0 0 0 0 0 -1.7648 0.7626 -2.6287 C 0 0 0 0 0 0 -1.9012 1.8547 -3.6781 C 0 0 0 0 0 0 -2.7786 2.7809 -3.0553 O 0 0 0 0 0 0 6.8415 0.2174 0.9297 Br 0 0 0 0 0 0 5.8734 3.8995 -2.5204 H 0 0 0 0 0 0 6.9348 2.9218 -0.4994 H 0 0 0 0 0 0 4.8899 -0.7983 -1.1976 H 0 0 0 0 0 0 3.8147 0.1599 -3.2228 H 0 0 0 0 0 0 4.0624 1.9462 -5.0416 H 0 0 0 0 0 0 4.6883 3.5262 -4.6364 H 0 0 0 0 0 0 3.0551 3.2505 -2.0346 H 0 0 0 0 0 0 1.4030 2.9499 -0.3039 H 0 0 0 0 0 0 -0.7598 3.7067 0.6587 H 0 0 0 0 0 0 -1.6405 5.8702 -2.9556 H 0 0 0 0 0 0 0.5095 5.1298 -3.9433 H 0 0 0 0 0 0 -3.9304 4.4187 -2.2291 H 0 0 0 0 0 0 -3.0805 2.6380 -0.2751 H 0 0 0 0 0 0 -4.8208 2.5027 -0.4193 H 0 0 0 0 0 0 -3.2230 0.2896 -1.0740 H 0 0 0 0 0 0 -3.7571 -0.0355 -2.7198 H 0 0 0 0 0 0 -1.0897 1.0938 -1.8386 H 0 0 0 0 0 0 -1.3840 -0.1743 -3.0363 H 0 0 0 0 0 0 -0.9471 2.3115 -3.9429 H 0 0 0 0 0 0 -2.3623 1.4677 -4.5882 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01049224 > 22_S_27_21_24_23 > -5.65144 > 0.000129239 > 1 > 20_S_17_21_40 > 22_S_27_21_24_23 $$$$ ZINC01051561 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.0646 5.3125 2.7546 C 0 0 0 0 0 0 -2.2786 6.1595 1.7746 C 0 0 0 0 0 0 -2.8285 7.3571 1.2744 C 0 0 0 0 0 0 -2.0941 8.1430 0.3666 C 0 0 0 0 0 0 -0.8133 7.7325 -0.0485 C 0 0 0 0 0 0 -0.2603 6.5274 0.4373 C 0 0 0 0 0 0 -0.9960 5.7490 1.3556 C 0 0 0 0 0 0 0.9521 6.1003 0.0439 N 0 0 0 0 0 0 1.7280 6.3216 -1.4791 S 0 0 0 0 0 0 2.0997 7.7435 -1.5309 O 0 0 0 0 0 0 2.7554 5.2731 -1.5436 O 0 0 0 0 0 0 0.4328 5.9864 -2.6844 C 0 0 0 0 0 0 0.0116 7.0466 -3.5136 C 0 0 0 0 0 0 -1.0027 6.8497 -4.4757 C 0 0 0 0 0 0 -1.6089 5.5770 -4.5859 C 0 0 0 0 0 0 -1.1928 4.5182 -3.7543 C 0 0 0 0 0 0 -0.1743 4.7122 -2.7992 C 0 0 0 0 0 0 0.2595 3.3775 -1.7889 Cl 0 0 0 0 0 0 -1.4555 8.0038 -5.3217 C 0 0 0 0 0 0 -1.4629 9.1409 -4.8577 O 0 0 0 0 0 0 -1.7527 7.6836 -6.5925 N 0 0 0 0 0 0 -2.2292 8.5156 -7.6436 C 0 0 0 0 0 0 -2.8362 9.7733 -7.4290 C 0 0 0 0 0 0 -3.3030 10.5306 -8.5178 C 0 0 0 0 0 0 -3.1799 10.0458 -9.8425 C 0 0 0 0 0 0 -2.5826 8.7846 -10.0663 C 0 0 0 0 0 0 -2.1157 8.0275 -8.9621 C 0 0 0 0 0 0 -2.4933 8.3601 -11.3765 O 0 0 0 0 0 0 -1.8415 7.1302 -11.6525 C 0 0 0 0 0 0 -3.6177 10.7381 -10.9524 O 0 0 0 0 0 0 -4.1881 12.0246 -10.7669 C 0 0 0 0 0 0 -3.6258 4.5440 2.2228 H 0 0 0 0 0 0 -2.3988 4.8225 3.4657 H 0 0 0 0 0 0 -3.7692 5.9220 3.3214 H 0 0 0 0 0 0 -3.8108 7.6815 1.5878 H 0 0 0 0 0 0 -2.5097 9.0665 -0.0099 H 0 0 0 0 0 0 -0.2618 8.3600 -0.7338 H 0 0 0 0 0 0 -0.5842 4.8259 1.7375 H 0 0 0 0 0 0 1.3279 5.3106 0.5426 H 0 0 0 0 0 0 0.4701 8.0202 -3.4056 H 0 0 0 0 0 0 -2.4126 5.4066 -5.2885 H 0 0 0 0 0 0 -1.6671 3.5507 -3.8357 H 0 0 0 0 0 0 -1.5669 6.7252 -6.8364 H 0 0 0 0 0 0 -2.9629 10.1798 -6.4365 H 0 0 0 0 0 0 -3.7568 11.4859 -8.3057 H 0 0 0 0 0 0 -1.6587 7.0632 -9.1161 H 0 0 0 0 0 0 -2.3660 6.2900 -11.1960 H 0 0 0 0 0 0 -1.8309 6.9647 -12.7298 H 0 0 0 0 0 0 -0.8054 7.1419 -11.3114 H 0 0 0 0 0 0 -3.4799 12.7123 -10.3028 H 0 0 0 0 0 0 -4.4609 12.4390 -11.7374 H 0 0 0 0 0 0 -5.0954 11.9752 -10.1636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01051561 > 10.8464 > 6.17479e-05 > 1 $$$$ ZINC01057332 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.0203 -1.3187 0.6646 C 0 0 0 0 0 0 1.1510 -2.3916 0.0372 C 0 0 0 0 0 0 1.5716 -3.7379 0.0732 C 0 0 0 0 0 0 0.7727 -4.7369 -0.5111 C 0 0 0 0 0 0 -0.4489 -4.4060 -1.1235 C 0 0 0 0 0 0 -0.8721 -3.0627 -1.1571 C 0 0 0 0 0 0 -0.0740 -2.0417 -0.5783 C 0 0 0 0 0 0 -0.4194 -0.7075 -0.5795 O 0 0 0 0 0 0 -1.6924 -0.3377 -1.1096 C 0 0 0 0 0 0 -1.8991 1.1707 -0.9540 C 0 0 0 0 0 0 -2.9756 1.6669 -1.2773 O 0 0 0 0 0 0 -0.8576 1.8583 -0.4575 N 0 0 0 0 0 0 -0.7304 3.2455 -0.1493 C 0 0 0 0 0 0 -1.5721 4.2283 -0.7292 C 0 0 0 0 0 0 -1.4128 5.5899 -0.4131 C 0 0 0 0 0 0 -0.4058 5.9918 0.4802 C 0 0 0 0 0 0 0.4455 5.0284 1.0512 C 0 0 0 0 0 0 0.2988 3.6561 0.7428 C 0 0 0 0 0 0 1.2505 2.6394 1.3751 C 0 0 0 0 0 0 2.1618 3.2182 2.1579 F 0 0 0 0 0 0 0.5629 1.7667 2.1112 F 0 0 0 0 0 0 1.8931 1.9697 0.4177 F 0 0 0 0 0 0 1.3279 -6.4394 -0.4990 S 0 0 0 0 0 0 2.3435 -6.6099 0.5499 O 0 0 0 0 0 0 0.1463 -7.3098 -0.5670 O 0 0 0 0 0 0 2.1224 -6.5815 -2.0148 N 0 0 2 0 0 0 3.3710 -5.8625 -2.2719 C 0 0 0 0 0 0 3.1204 -4.6659 -3.2106 C 0 0 0 0 0 0 4.4331 -3.9373 -3.5388 C 0 0 0 0 0 0 5.4729 -4.9006 -4.1349 C 0 0 0 0 0 0 5.7198 -6.0984 -3.2028 C 0 0 0 0 0 0 4.4089 -6.8287 -2.8694 C 0 0 0 0 0 0 1.4521 -0.7559 1.4058 H 0 0 0 0 0 0 2.8912 -1.7457 1.1624 H 0 0 0 0 0 0 2.3718 -0.6250 -0.0991 H 0 0 0 0 0 0 2.5051 -4.0179 0.5400 H 0 0 0 0 0 0 -1.0545 -5.1863 -1.5615 H 0 0 0 0 0 0 -1.8150 -2.8455 -1.6353 H 0 0 0 0 0 0 -2.4956 -0.8532 -0.5807 H 0 0 0 0 0 0 -1.7564 -0.5875 -2.1696 H 0 0 0 0 0 0 -0.0840 1.2598 -0.1945 H 0 0 0 0 0 0 -2.3495 3.9638 -1.4301 H 0 0 0 0 0 0 -2.0662 6.3256 -0.8606 H 0 0 0 0 0 0 -0.2835 7.0377 0.7240 H 0 0 0 0 0 0 1.2191 5.3513 1.7321 H 0 0 0 0 0 0 1.4607 -6.6001 -2.7872 H 0 0 0 0 0 0 3.7637 -5.4924 -1.3227 H 0 0 0 0 0 0 2.6599 -5.0082 -4.1385 H 0 0 0 0 0 0 2.4210 -3.9618 -2.7592 H 0 0 0 0 0 0 4.8338 -3.4814 -2.6323 H 0 0 0 0 0 0 4.2410 -3.1199 -4.2349 H 0 0 0 0 0 0 6.4095 -4.3719 -4.3169 H 0 0 0 0 0 0 5.1283 -5.2578 -5.1065 H 0 0 0 0 0 0 6.1890 -5.7544 -2.2799 H 0 0 0 0 0 0 6.4235 -6.7920 -3.6645 H 0 0 0 0 0 0 4.6084 -7.6403 -2.1676 H 0 0 0 0 0 0 4.0124 -7.2937 -3.7731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC01057332 > 9.24772 > 9.49781e-05 > 1 > 26_S_23_27_46 $$$$ ZINC01059411 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.4879 -7.0783 -6.1510 C 0 0 0 0 0 0 5.9007 -7.1115 -4.6941 C 0 0 0 0 0 0 7.2341 -7.4005 -4.3407 C 0 0 0 0 0 0 7.6155 -7.4353 -2.9855 C 0 0 0 0 0 0 6.6695 -7.1776 -1.9719 C 0 0 0 0 0 0 5.3313 -6.9019 -2.3291 C 0 0 0 0 0 0 4.9497 -6.8663 -3.6835 C 0 0 0 0 0 0 7.0660 -7.1993 -0.6876 N 0 0 0 0 0 0 6.4615 -6.2827 0.6413 S 0 0 0 0 0 0 7.5276 -6.3213 1.6518 O 0 0 0 0 0 0 5.1304 -6.8365 0.9311 O 0 0 0 0 0 0 6.2976 -4.6139 -0.0155 C 0 0 0 0 0 0 5.0017 -4.0660 -0.1119 C 0 0 0 0 0 0 4.8056 -2.7649 -0.6235 C 0 0 0 0 0 0 5.9264 -2.0203 -1.0582 C 0 0 0 0 0 0 7.2213 -2.5685 -0.9674 C 0 0 0 0 0 0 7.4181 -3.8648 -0.4498 C 0 0 0 0 0 0 9.0310 -4.4867 -0.4035 Cl 0 0 0 0 0 0 3.4128 -2.2200 -0.7488 C 0 0 0 0 0 0 2.4790 -2.9733 -1.0105 O 0 0 0 0 0 0 3.2970 -0.9100 -0.4737 N 0 0 0 0 0 0 2.1430 -0.0805 -0.5213 C 0 0 0 0 0 0 2.1985 1.1449 0.1765 C 0 0 0 0 0 0 1.1040 2.0299 0.1550 C 0 0 0 0 0 0 -0.0558 1.7081 -0.5727 C 0 0 0 0 0 0 -0.1272 0.4745 -1.2695 C 0 0 0 0 0 0 0.9739 -0.4036 -1.2533 C 0 0 0 0 0 0 -1.2529 0.1191 -1.9775 O 0 0 0 0 0 0 -2.4164 0.8676 -1.6447 C 0 0 0 0 0 0 -2.0669 2.3633 -1.6057 C 0 0 0 0 0 0 -1.1020 2.6017 -0.5865 O 0 0 0 0 0 0 5.1568 -8.0668 -6.4702 H 0 0 0 0 0 0 4.6695 -6.3749 -6.3079 H 0 0 0 0 0 0 6.3199 -6.7725 -6.7860 H 0 0 0 0 0 0 7.9703 -7.5978 -5.1064 H 0 0 0 0 0 0 8.6436 -7.6538 -2.7355 H 0 0 0 0 0 0 4.5798 -6.7260 -1.5730 H 0 0 0 0 0 0 3.9210 -6.6557 -3.9391 H 0 0 0 0 0 0 7.9987 -7.5368 -0.5152 H 0 0 0 0 0 0 4.1510 -4.6536 0.2059 H 0 0 0 0 0 0 5.8027 -1.0357 -1.4872 H 0 0 0 0 0 0 8.0728 -1.9990 -1.3114 H 0 0 0 0 0 0 4.1421 -0.4738 -0.1449 H 0 0 0 0 0 0 3.0781 1.4195 0.7402 H 0 0 0 0 0 0 1.1536 2.9657 0.6918 H 0 0 0 0 0 0 0.8930 -1.3238 -1.8121 H 0 0 0 0 0 0 -3.1858 0.6756 -2.3926 H 0 0 0 0 0 0 -2.8094 0.5349 -0.6829 H 0 0 0 0 0 0 -1.6776 2.6955 -2.5692 H 0 0 0 0 0 0 -2.9569 2.9562 -1.3948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01059411 > 8.16736 > 0.000107298 > 1 $$$$ ZINC01061825 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.7393 7.7853 -8.1915 C 0 0 0 0 0 0 -4.6921 8.0238 -7.1830 C 0 0 0 0 0 0 -4.4997 7.4972 -5.8909 C 0 0 0 0 0 0 -3.3561 6.7245 -5.5956 C 0 0 0 0 0 0 -2.4005 6.4956 -6.6111 C 0 0 0 0 0 0 -2.5934 7.0204 -7.9036 C 0 0 0 0 0 0 -3.1951 6.2588 -4.3405 N 0 0 0 0 0 0 -2.7626 5.0737 -3.7914 C 0 0 0 0 0 0 -2.9710 4.9839 -2.4933 N 0 0 0 0 0 0 -2.5938 3.8138 -1.9908 C 0 0 0 0 0 0 -2.0554 2.8014 -2.6511 N 0 0 0 0 0 0 -1.9137 3.0761 -3.9324 C 0 0 0 0 0 0 -2.2272 4.1730 -4.5917 N 0 0 0 0 0 0 -1.3173 1.7454 -4.9436 S 0 0 0 0 0 0 -2.7677 0.6543 -4.8266 C 0 0 0 0 0 0 -4.0882 1.3746 -5.1060 C 0 0 0 0 0 0 -5.0438 1.1820 -4.3606 O 0 0 0 0 0 0 -4.1033 2.1808 -6.1798 N 0 0 0 0 0 0 -5.0914 3.0951 -6.6374 C 0 0 0 0 0 0 -6.3161 3.3461 -5.9701 C 0 0 0 0 0 0 -7.2261 4.2900 -6.4848 C 0 0 0 0 0 0 -6.9252 4.9921 -7.6665 C 0 0 0 0 0 0 -5.7106 4.7486 -8.3338 C 0 0 0 0 0 0 -4.7968 3.8078 -7.8225 C 0 0 0 0 0 0 -3.3119 3.5322 -8.6663 Cl 0 0 0 0 0 0 -2.7814 3.6341 -0.6225 N 0 0 0 0 0 0 -2.2628 2.4834 0.1190 C 0 0 0 0 0 0 -0.9542 2.8737 0.8296 C 0 0 0 0 0 0 -1.1976 3.9753 1.7036 O 0 0 0 0 0 0 -1.7139 5.1151 1.0179 C 0 0 0 0 0 0 -3.0264 4.7382 0.3065 C 0 0 0 0 0 0 -3.8859 8.1878 -9.1835 H 0 0 0 0 0 0 -5.5728 8.6101 -7.3997 H 0 0 0 0 0 0 -5.2446 7.6885 -5.1323 H 0 0 0 0 0 0 -1.5119 5.9151 -6.4096 H 0 0 0 0 0 0 -1.8593 6.8319 -8.6731 H 0 0 0 0 0 0 -3.6725 6.8040 -3.6429 H 0 0 0 0 0 0 -2.6542 -0.1808 -5.5166 H 0 0 0 0 0 0 -2.8013 0.2386 -3.8188 H 0 0 0 0 0 0 -3.2366 2.2235 -6.6995 H 0 0 0 0 0 0 -6.5830 2.8355 -5.0581 H 0 0 0 0 0 0 -8.1565 4.4751 -5.9673 H 0 0 0 0 0 0 -7.6220 5.7185 -8.0590 H 0 0 0 0 0 0 -5.4709 5.2902 -9.2366 H 0 0 0 0 0 0 -2.1000 1.6168 -0.5222 H 0 0 0 0 0 0 -3.0045 2.1713 0.8546 H 0 0 0 0 0 0 -0.5778 2.0341 1.4144 H 0 0 0 0 0 0 -0.1795 3.1312 0.1054 H 0 0 0 0 0 0 -0.9780 5.4897 0.3043 H 0 0 0 0 0 0 -1.8920 5.9120 1.7402 H 0 0 0 0 0 0 -3.4475 5.6126 -0.1895 H 0 0 0 0 0 0 -3.7697 4.4265 1.0407 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01061825 > -229.417 > 0.0001249 > 1 $$$$ ZINC01062631 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.8190 1.9734 -1.3060 C 0 0 0 0 0 0 0.0194 1.3994 -0.1424 C 0 0 0 0 0 0 -0.6514 1.7538 1.2035 C 0 0 0 0 0 0 1.4497 1.9843 -0.1894 C 0 0 0 0 0 0 1.4751 3.4304 -0.0340 N 0 0 0 0 0 0 2.6268 4.1883 -0.1739 C 0 0 0 0 0 0 3.7958 3.7568 -0.5297 N 0 0 0 0 0 0 4.9155 4.9989 -0.5878 S 0 0 0 0 0 0 5.9210 4.8472 0.4744 O 0 0 0 0 0 0 5.3229 5.2697 -1.9746 O 0 0 0 0 0 0 3.7806 6.2432 -0.0968 C 0 0 0 0 0 0 2.5451 5.6478 0.0988 C 0 0 0 0 0 0 1.4424 6.4284 0.5029 C 0 0 0 0 0 0 1.6385 7.8169 0.6974 C 0 0 0 0 0 0 2.9110 8.4073 0.4914 C 0 0 0 0 0 0 4.0098 7.6155 0.0868 C 0 0 0 0 0 0 0.1457 -0.1404 -0.2883 C 0 0 0 0 0 0 -1.1456 -0.8211 -0.3466 N 0 0 0 0 0 0 -1.7168 -1.4861 0.6663 C 0 0 0 0 0 0 -1.2135 -1.5767 1.7826 O 0 0 0 0 0 0 -3.0469 -2.0986 0.3435 C 0 0 0 0 0 0 -4.0494 -1.2987 -0.2547 C 0 0 0 0 0 0 -5.3178 -1.8362 -0.5471 C 0 0 0 0 0 0 -5.5969 -3.1804 -0.2404 C 0 0 0 0 0 0 -4.6068 -3.9829 0.3569 C 0 0 0 0 0 0 -3.3348 -3.4526 0.6520 C 0 0 0 0 0 0 -1.9570 -4.6956 1.4607 Br 0 0 0 0 0 0 -1.8370 1.5834 -1.3045 H 0 0 0 0 0 0 -0.9001 3.0590 -1.2562 H 0 0 0 0 0 0 -0.3738 1.7268 -2.2708 H 0 0 0 0 0 0 -0.0917 1.3359 2.0419 H 0 0 0 0 0 0 -0.7295 2.8281 1.3640 H 0 0 0 0 0 0 -1.6644 1.3565 1.2674 H 0 0 0 0 0 0 2.0634 1.5430 0.5985 H 0 0 0 0 0 0 1.9320 1.7233 -1.1338 H 0 0 0 0 0 0 0.5986 3.8286 0.2630 H 0 0 0 0 0 0 0.4700 5.9884 0.6636 H 0 0 0 0 0 0 0.8087 8.4367 1.0078 H 0 0 0 0 0 0 3.0435 9.4692 0.6450 H 0 0 0 0 0 0 4.9923 8.0332 -0.0780 H 0 0 0 0 0 0 0.6830 -0.3840 -1.2059 H 0 0 0 0 0 0 0.7555 -0.5483 0.5216 H 0 0 0 0 0 0 -1.6310 -0.8256 -1.2290 H 0 0 0 0 0 0 -3.8534 -0.2591 -0.4752 H 0 0 0 0 0 0 -6.0795 -1.2162 -0.9990 H 0 0 0 0 0 0 -6.5693 -3.5971 -0.4606 H 0 0 0 0 0 0 -4.8171 -5.0165 0.5896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC01062631 > 23.3143 > 6.76745e-05 > 1 $$$$ ZINC01065891 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.3026 2.6700 -3.5404 C 0 0 0 0 0 0 -2.0644 1.1755 -3.6139 C 0 0 0 0 0 0 -1.9877 0.5244 -4.8615 C 0 0 0 0 0 0 -1.7682 -0.8669 -4.9202 C 0 0 0 0 0 0 -1.6207 -1.6054 -3.7278 C 0 0 0 0 0 0 -1.6861 -0.9595 -2.4759 C 0 0 0 0 0 0 -1.9243 0.4314 -2.4263 C 0 0 0 0 0 0 -1.5083 -1.6800 -1.3548 N 0 0 0 0 0 0 -0.7860 -1.1814 0.1288 S 0 0 0 0 0 0 -0.3517 -2.4230 0.7838 O 0 0 0 0 0 0 -1.7717 -0.2984 0.7705 O 0 0 0 0 0 0 0.6455 -0.2195 -0.3921 C 0 0 0 0 0 0 0.6293 1.1694 -0.1479 C 0 0 0 0 0 0 1.7045 1.9858 -0.5583 C 0 0 0 0 0 0 2.8017 1.3953 -1.2260 C 0 0 0 0 0 0 2.8189 0.0080 -1.4729 C 0 0 0 0 0 0 1.7432 -0.8075 -1.0664 C 0 0 0 0 0 0 1.8078 -2.4917 -1.4531 Cl 0 0 0 0 0 0 1.6354 3.4671 -0.3334 C 0 0 0 0 0 0 0.5623 4.0630 -0.3647 O 0 0 0 0 0 0 2.7960 4.0623 -0.0470 N 0 0 0 0 0 0 2.9344 5.4824 0.2306 C 0 0 0 0 0 0 4.3909 5.9086 0.2312 C 0 0 0 0 0 0 4.9081 6.6667 1.3146 C 0 0 0 0 0 0 6.2637 7.0683 1.3340 C 0 0 0 0 0 0 7.0731 6.6948 0.2499 C 0 0 0 0 0 0 6.5742 5.9622 -0.8067 C 0 0 0 0 0 0 5.2328 5.5517 -0.8515 C 0 0 0 0 0 0 7.5594 5.7408 -1.7128 O 0 0 0 0 0 0 8.7052 6.3670 -1.1938 C 0 0 0 0 0 0 8.3877 6.9570 0.0408 O 0 0 0 0 0 0 -1.6945 -1.5678 -6.2613 C 0 0 0 0 0 0 -3.3517 2.8734 -3.3242 H 0 0 0 0 0 0 -1.6972 3.1176 -2.7507 H 0 0 0 0 0 0 -2.0440 3.1590 -4.4798 H 0 0 0 0 0 0 -2.1030 1.0919 -5.7742 H 0 0 0 0 0 0 -1.4460 -2.6703 -3.7813 H 0 0 0 0 0 0 -2.0057 0.9404 -1.4767 H 0 0 0 0 0 0 -1.4744 -2.6794 -1.4697 H 0 0 0 0 0 0 -0.2245 1.6125 0.3463 H 0 0 0 0 0 0 3.6253 2.0011 -1.5767 H 0 0 0 0 0 0 3.6537 -0.4353 -1.9964 H 0 0 0 0 0 0 3.6246 3.4938 0.0190 H 0 0 0 0 0 0 2.4005 6.0652 -0.5228 H 0 0 0 0 0 0 2.4684 5.7055 1.1920 H 0 0 0 0 0 0 4.2668 6.9434 2.1393 H 0 0 0 0 0 0 6.6679 7.6441 2.1534 H 0 0 0 0 0 0 4.8626 4.9877 -1.6948 H 0 0 0 0 0 0 9.0486 7.1351 -1.8880 H 0 0 0 0 0 0 9.4956 5.6286 -1.0540 H 0 0 0 0 0 0 -2.6817 -1.9287 -6.5511 H 0 0 0 0 0 0 -1.3354 -0.8907 -7.0369 H 0 0 0 0 0 0 -1.0153 -2.4198 -6.2193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01065891 > -3.92576 > 9.06771e-05 > 1 $$$$ ZINC01066542 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.9879 -7.1261 -6.0297 C 0 0 0 0 0 0 5.4311 -7.2253 -4.5848 C 0 0 0 0 0 0 4.5478 -6.8679 -3.5482 C 0 0 0 0 0 0 4.9589 -6.9656 -2.2066 C 0 0 0 0 0 0 6.2588 -7.4143 -1.8857 C 0 0 0 0 0 0 7.1426 -7.7876 -2.9267 C 0 0 0 0 0 0 6.7239 -7.6889 -4.2705 C 0 0 0 0 0 0 8.5442 -8.2887 -2.6210 C 0 0 0 0 0 0 6.6662 -7.4912 -0.6061 N 0 0 0 0 0 0 6.2404 -6.4786 0.7215 S 0 0 0 0 0 0 7.3212 -6.6553 1.7015 O 0 0 0 0 0 0 4.8538 -6.8323 1.0607 O 0 0 0 0 0 0 6.2951 -4.8134 0.0372 C 0 0 0 0 0 0 5.0824 -4.1001 -0.0605 C 0 0 0 0 0 0 5.0553 -2.7939 -0.5955 C 0 0 0 0 0 0 6.2606 -2.2123 -1.0519 C 0 0 0 0 0 0 7.4724 -2.9254 -0.9592 C 0 0 0 0 0 0 7.5008 -4.2269 -0.4186 C 0 0 0 0 0 0 9.0186 -5.0540 -0.3703 Cl 0 0 0 0 0 0 3.7456 -2.0719 -0.7220 C 0 0 0 0 0 0 2.7176 -2.6995 -0.9613 O 0 0 0 0 0 0 3.8069 -0.7530 -0.4727 N 0 0 0 0 0 0 2.7725 0.2211 -0.5290 C 0 0 0 0 0 0 2.9964 1.4414 0.1435 C 0 0 0 0 0 0 2.0285 2.4631 0.1117 C 0 0 0 0 0 0 0.8295 2.2840 -0.6012 C 0 0 0 0 0 0 0.5887 1.0576 -1.2725 C 0 0 0 0 0 0 1.5639 0.0418 -1.2462 C 0 0 0 0 0 0 -0.5808 0.8412 -1.9653 O 0 0 0 0 0 0 -1.6318 1.7434 -1.6396 C 0 0 0 0 0 0 -1.0870 3.1801 -1.6332 C 0 0 0 0 0 0 -0.0894 3.3079 -0.6258 O 0 0 0 0 0 0 5.8300 -6.8871 -6.6798 H 0 0 0 0 0 0 4.5586 -8.0735 -6.3566 H 0 0 0 0 0 0 4.2354 -6.3469 -6.1546 H 0 0 0 0 0 0 3.5487 -6.5232 -3.7732 H 0 0 0 0 0 0 4.2565 -6.7009 -1.4296 H 0 0 0 0 0 0 7.3967 -7.9715 -5.0672 H 0 0 0 0 0 0 8.5007 -9.1920 -2.0120 H 0 0 0 0 0 0 9.0900 -8.5278 -3.5338 H 0 0 0 0 0 0 9.1124 -7.5306 -2.0816 H 0 0 0 0 0 0 7.5501 -7.9483 -0.4596 H 0 0 0 0 0 0 4.1642 -4.5642 0.2733 H 0 0 0 0 0 0 6.2644 -1.2280 -1.4990 H 0 0 0 0 0 0 8.3885 -2.4800 -1.3197 H 0 0 0 0 0 0 4.7055 -0.4265 -0.1589 H 0 0 0 0 0 0 3.9099 1.6077 0.6955 H 0 0 0 0 0 0 2.2066 3.3941 0.6292 H 0 0 0 0 0 0 1.3567 -0.8700 -1.7857 H 0 0 0 0 0 0 -2.4270 1.6408 -2.3781 H 0 0 0 0 0 0 -2.0561 1.4841 -0.6685 H 0 0 0 0 0 0 -0.6664 3.4393 -2.6059 H 0 0 0 0 0 0 -1.8887 3.8897 -1.4282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01066542 > 2.83526 > 6.79824e-05 > 1 $$$$ ZINC01076317 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 3.5168 0.9270 0.2758 C 0 0 0 0 0 0 2.2709 0.4262 1.0254 C 0 0 0 0 0 0 2.5962 0.1175 2.4964 C 0 0 0 0 0 0 1.1375 1.4569 0.9309 C 0 0 0 0 0 0 1.3028 2.5775 1.4076 O 0 0 0 0 0 0 0.0098 1.0407 0.3298 N 0 0 0 0 0 0 -1.1968 1.7525 0.0880 C 0 0 0 0 0 0 -1.2853 3.1651 0.0723 C 0 0 0 0 0 0 -2.5140 3.8004 -0.1938 C 0 0 0 0 0 0 -3.6769 3.0369 -0.4470 C 0 0 0 0 0 0 -3.5801 1.6291 -0.4583 C 0 0 0 0 0 0 -2.3519 0.9930 -0.1927 C 0 0 0 0 0 0 -4.9927 3.6962 -0.7469 C 0 0 0 0 0 0 -5.8424 3.1527 -1.4537 O 0 0 0 0 0 0 -5.2169 4.8683 -0.1498 N 0 0 0 0 0 0 -6.4346 5.5274 -0.3552 N 0 0 0 0 0 0 -6.6674 6.6931 0.2507 C 0 0 0 0 0 0 -5.8270 7.2356 0.9676 O 0 0 0 0 0 0 -7.9844 7.3467 -0.0511 C 0 0 0 0 0 0 -9.1458 6.5814 -0.3039 C 0 0 0 0 0 0 -10.3757 7.2163 -0.5686 C 0 0 0 0 0 0 -10.4703 8.6305 -0.5768 C 0 0 0 0 0 0 -9.3103 9.3887 -0.3081 C 0 0 0 0 0 0 -8.0826 8.7536 -0.0432 C 0 0 0 0 0 0 -9.3960 11.5285 -0.2963 I 0 0 0 0 0 0 -11.6362 9.3220 -0.8287 O 0 0 0 0 0 0 -12.8180 8.5814 -1.0929 C 0 0 0 0 0 0 3.9129 1.8373 0.7291 H 0 0 0 0 0 0 4.3102 0.1796 0.2855 H 0 0 0 0 0 0 3.2882 1.1525 -0.7665 H 0 0 0 0 0 0 1.9444 -0.5003 0.5513 H 0 0 0 0 0 0 2.9650 1.0039 3.0151 H 0 0 0 0 0 0 1.7133 -0.2323 3.0328 H 0 0 0 0 0 0 3.3600 -0.6559 2.5778 H 0 0 0 0 0 0 0.0066 0.0726 0.0551 H 0 0 0 0 0 0 -0.4186 3.7845 0.2505 H 0 0 0 0 0 0 -2.5439 4.8802 -0.2106 H 0 0 0 0 0 0 -4.4559 1.0320 -0.6720 H 0 0 0 0 0 0 -2.3108 -0.0864 -0.2033 H 0 0 0 0 0 0 -4.6092 5.3742 0.4824 H 0 0 0 0 0 0 -7.0354 5.0232 -0.9945 H 0 0 0 0 0 0 -9.1105 5.5015 -0.2882 H 0 0 0 0 0 0 -11.2364 6.5937 -0.7584 H 0 0 0 0 0 0 -7.2096 9.3556 0.1668 H 0 0 0 0 0 0 -12.7104 7.9632 -1.9852 H 0 0 0 0 0 0 -13.0919 7.9516 -0.2454 H 0 0 0 0 0 0 -13.6423 9.2724 -1.2690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01076317 > -12.0472 > 8.92147e-05 > 1 $$$$ ZINC01076884 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.0889 3.5465 -2.8258 C 0 0 0 0 0 0 -0.8545 3.3146 -1.6374 C 0 0 0 0 0 0 -2.2837 3.7917 -1.9253 C 0 0 0 0 0 0 -0.8797 1.8923 -1.2862 N 0 0 2 0 0 0 0.0832 1.3331 0.0200 S 0 0 0 0 0 0 -0.0565 -0.1288 0.0449 O 0 0 0 0 0 0 1.4020 1.9689 -0.1101 O 0 0 0 0 0 0 -0.7593 2.0214 1.4424 C 0 0 0 0 0 0 -0.1365 3.0076 2.2295 C 0 0 0 0 0 0 -0.8200 3.5537 3.3343 C 0 0 0 0 0 0 -2.1325 3.1195 3.6493 C 0 0 0 0 0 0 -2.7398 2.1201 2.8563 C 0 0 0 0 0 0 -2.0575 1.5760 1.7500 C 0 0 0 0 0 0 -2.8703 3.6115 4.7587 N 0 0 0 0 0 0 -2.7214 4.7680 5.4263 C 0 0 0 0 0 0 -1.9542 5.6719 5.1028 O 0 0 0 0 0 0 -3.6683 4.9503 6.5765 C 0 0 0 0 0 0 -4.0253 3.8679 7.4126 C 0 0 0 0 0 0 -4.9035 4.0633 8.4972 C 0 0 0 0 0 0 -5.4356 5.3481 8.7717 C 0 0 0 0 0 0 -5.0620 6.4279 7.9425 C 0 0 0 0 0 0 -4.1831 6.2319 6.8609 C 0 0 0 0 0 0 -5.8264 8.3931 8.3166 I 0 0 0 0 0 0 -6.3012 5.6161 9.8108 O 0 0 0 0 0 0 -6.6647 4.5541 10.6796 C 0 0 0 0 0 0 0.1426 4.6057 -3.0800 H 0 0 0 0 0 0 1.1037 3.2190 -2.5941 H 0 0 0 0 0 0 -0.2411 3.0103 -3.7160 H 0 0 0 0 0 0 -0.4757 3.8801 -0.7836 H 0 0 0 0 0 0 -2.9309 3.6375 -1.0610 H 0 0 0 0 0 0 -2.3015 4.8566 -2.1598 H 0 0 0 0 0 0 -2.7230 3.2591 -2.7695 H 0 0 0 0 0 0 -0.7235 1.2843 -2.0881 H 0 0 0 0 0 0 0.8618 3.3400 1.9837 H 0 0 0 0 0 0 -0.3150 4.3009 3.9294 H 0 0 0 0 0 0 -3.7360 1.7673 3.0805 H 0 0 0 0 0 0 -2.5155 0.8185 1.1303 H 0 0 0 0 0 0 -3.6459 3.0489 5.0672 H 0 0 0 0 0 0 -3.6174 2.8817 7.2424 H 0 0 0 0 0 0 -5.1496 3.2101 9.1104 H 0 0 0 0 0 0 -3.9040 7.0751 6.2445 H 0 0 0 0 0 0 -7.3389 4.9337 11.4473 H 0 0 0 0 0 0 -7.1890 3.7618 10.1437 H 0 0 0 0 0 0 -5.7931 4.1358 11.1849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01076884 > -0.990793 > 6.65881e-05 > 1 > 4_R_5_2_33 $$$$ ZINC01077706 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.6411 -2.0299 -3.3836 C 0 0 0 0 0 0 3.6057 -1.4552 -2.4393 C 0 0 0 0 0 0 3.5478 -0.0666 -2.2147 C 0 0 0 0 0 0 2.5889 0.4657 -1.3342 C 0 0 0 0 0 0 1.6699 -0.3803 -0.6758 C 0 0 0 0 0 0 1.7392 -1.7788 -0.8879 C 0 0 0 0 0 0 2.7051 -2.3074 -1.7705 C 0 0 0 0 0 0 0.7835 -2.7261 -0.1823 C 0 0 0 0 0 0 0.7388 0.1209 0.1564 N 0 0 0 0 0 0 -0.0489 1.6538 0.1213 S 0 0 0 0 0 0 0.9696 2.6342 0.5248 O 0 0 0 0 0 0 -1.2691 1.4631 0.9186 O 0 0 0 0 0 0 -0.4747 1.8849 -1.6209 C 0 0 0 0 0 0 0.2901 2.8116 -2.3582 C 0 0 0 0 0 0 0.0333 3.0345 -3.7270 C 0 0 0 0 0 0 -0.9980 2.3055 -4.3610 C 0 0 0 0 0 0 -1.7680 1.3807 -3.6297 C 0 0 0 0 0 0 -1.5155 1.1584 -2.2583 C 0 0 0 0 0 0 -2.3660 0.1400 -1.5183 C 0 0 0 0 0 0 0.8903 3.9969 -4.4941 C 0 0 0 0 0 0 2.0823 4.1189 -4.2233 O 0 0 0 0 0 0 0.2274 4.7337 -5.4011 N 0 0 0 0 0 0 0.7316 5.7105 -6.3033 C 0 0 0 0 0 0 -0.1902 6.6226 -6.8559 C 0 0 0 0 0 0 0.2336 7.6055 -7.7707 C 0 0 0 0 0 0 1.5931 7.6901 -8.1611 C 0 0 0 0 0 0 2.5127 6.7663 -7.6164 C 0 0 0 0 0 0 2.0880 5.7854 -6.6995 C 0 0 0 0 0 0 4.1774 6.8216 -8.0749 Cl 0 0 0 0 0 0 2.0771 8.6241 -9.0533 O 0 0 0 0 0 0 1.1772 9.5849 -9.5846 C 0 0 0 0 0 0 5.5478 -2.2870 -2.8354 H 0 0 0 0 0 0 4.2666 -2.9300 -3.8718 H 0 0 0 0 0 0 4.9020 -1.3104 -4.1603 H 0 0 0 0 0 0 4.2400 0.5993 -2.7099 H 0 0 0 0 0 0 2.5801 1.5321 -1.1650 H 0 0 0 0 0 0 2.7587 -3.3736 -1.9364 H 0 0 0 0 0 0 -0.2483 -2.4944 -0.4465 H 0 0 0 0 0 0 0.9744 -3.7631 -0.4589 H 0 0 0 0 0 0 0.8959 -2.6436 0.8991 H 0 0 0 0 0 0 0.2691 -0.5441 0.7447 H 0 0 0 0 0 0 1.0890 3.3510 -1.8679 H 0 0 0 0 0 0 -1.1938 2.4315 -5.4166 H 0 0 0 0 0 0 -2.5495 0.8299 -4.1340 H 0 0 0 0 0 0 -3.0398 0.6414 -0.8228 H 0 0 0 0 0 0 -2.9741 -0.4474 -2.2063 H 0 0 0 0 0 0 -1.7438 -0.5557 -0.9568 H 0 0 0 0 0 0 -0.7703 4.5999 -5.3953 H 0 0 0 0 0 0 -1.2336 6.5850 -6.5778 H 0 0 0 0 0 0 -0.5075 8.2853 -8.1611 H 0 0 0 0 0 0 2.8264 5.0956 -6.3193 H 0 0 0 0 0 0 0.7331 10.1948 -8.7968 H 0 0 0 0 0 0 1.7204 10.2542 -10.2517 H 0 0 0 0 0 0 0.3860 9.1111 -10.1671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01077706 > 2.60247 > 5.30458e-05 > 1 $$$$ ZINC01079287 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.9507 6.9909 2.4930 C 0 0 0 0 0 0 -2.4292 5.6081 2.1459 C 0 0 0 0 0 0 -1.3642 5.4807 1.2306 C 0 0 0 0 0 0 -0.8616 4.2110 0.8933 C 0 0 0 0 0 0 -1.4237 3.0500 1.4639 C 0 0 0 0 0 0 -2.4809 3.1771 2.3877 C 0 0 0 0 0 0 -2.9900 4.4478 2.7304 C 0 0 0 0 0 0 -4.1339 4.5490 3.7240 C 0 0 0 0 0 0 -0.9777 1.8229 1.1447 N 0 0 0 0 0 0 -0.3551 1.2682 -0.3635 S 0 0 0 0 0 0 -0.5063 -0.1931 -0.3279 O 0 0 0 0 0 0 0.9743 1.8838 -0.4931 O 0 0 0 0 0 0 -1.4751 1.9725 -1.5852 C 0 0 0 0 0 0 -0.9529 2.9175 -2.4923 C 0 0 0 0 0 0 -1.7803 3.5111 -3.4698 C 0 0 0 0 0 0 -3.1492 3.1607 -3.5177 C 0 0 0 0 0 0 -3.6737 2.2204 -2.6086 C 0 0 0 0 0 0 -2.8461 1.6217 -1.6372 C 0 0 0 0 0 0 -3.5657 0.5037 -0.5314 Cl 0 0 0 0 0 0 -1.2057 4.5370 -4.4018 C 0 0 0 0 0 0 -0.2919 5.2756 -4.0461 O 0 0 0 0 0 0 -1.7104 4.5418 -5.6383 N 0 0 0 0 0 0 -1.2622 5.4328 -6.6950 C 0 0 0 0 0 0 -2.1921 5.3743 -7.8925 C 0 0 0 0 0 0 -1.6862 5.0771 -9.1740 C 0 0 0 0 0 0 -2.5517 5.0146 -10.2840 C 0 0 0 0 0 0 -3.9401 5.2515 -10.1262 C 0 0 0 0 0 0 -4.4354 5.5514 -8.8420 C 0 0 0 0 0 0 -3.5723 5.6140 -7.7314 C 0 0 0 0 0 0 -4.8571 5.2102 -11.1532 O 0 0 0 0 0 0 -4.3851 4.9249 -12.4617 C 0 0 0 0 0 0 -2.8357 7.1854 3.5595 H 0 0 0 0 0 0 -2.4099 7.7679 1.9521 H 0 0 0 0 0 0 -4.0063 7.0777 2.2352 H 0 0 0 0 0 0 -0.9189 6.3571 0.7823 H 0 0 0 0 0 0 -0.0352 4.1445 0.2004 H 0 0 0 0 0 0 -2.9152 2.2935 2.8325 H 0 0 0 0 0 0 -3.8336 5.1350 4.5928 H 0 0 0 0 0 0 -4.9984 5.0280 3.2639 H 0 0 0 0 0 0 -4.4457 3.5657 4.0768 H 0 0 0 0 0 0 -1.3368 1.0637 1.6997 H 0 0 0 0 0 0 0.0918 3.1906 -2.4330 H 0 0 0 0 0 0 -3.8122 3.6221 -4.2359 H 0 0 0 0 0 0 -4.7226 1.9635 -2.6447 H 0 0 0 0 0 0 -2.4172 3.8643 -5.8738 H 0 0 0 0 0 0 -1.2266 6.4606 -6.3281 H 0 0 0 0 0 0 -0.2444 5.1649 -6.9841 H 0 0 0 0 0 0 -0.6308 4.8925 -9.3146 H 0 0 0 0 0 0 -2.1247 4.7826 -11.2475 H 0 0 0 0 0 0 -5.4915 5.7385 -8.7123 H 0 0 0 0 0 0 -3.9742 5.8544 -6.7577 H 0 0 0 0 0 0 -3.9261 3.9367 -12.5133 H 0 0 0 0 0 0 -5.2245 4.9345 -13.1569 H 0 0 0 0 0 0 -3.6690 5.6751 -12.7997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01079287 > -15.99 > 6.19326e-05 > 1 $$$$ ZINC01096607 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -1.4595 7.2869 -8.3865 C 0 0 0 0 0 0 -2.5453 6.2106 -8.6173 C 0 0 0 0 0 0 -2.9999 5.6222 -7.2607 C 0 0 0 0 0 0 -2.1461 4.4814 -6.7102 C 0 0 0 0 0 0 -1.1623 3.8034 -7.4783 C 0 0 0 0 0 0 -0.4190 2.7524 -6.8560 C 0 0 0 0 0 0 -0.6839 2.4106 -5.4958 C 0 0 0 0 0 0 -0.1392 1.4146 -4.5706 C 0 0 0 0 0 0 -0.7344 1.4769 -3.3240 C 0 0 0 0 0 0 -1.9524 2.7201 -3.2007 S 0 0 0 0 0 0 -1.7022 3.1911 -4.8676 C 0 0 0 0 0 0 -2.4317 4.1943 -5.4257 N 0 0 0 0 0 0 -0.4891 0.7032 -2.0791 C 0 0 0 0 0 0 0.6133 0.2118 -1.8414 O 0 0 0 0 0 0 -1.5335 0.5233 -1.2631 N 0 0 0 0 0 0 -1.4840 -0.2304 -0.0225 C 0 0 0 0 0 0 -2.8574 -0.4711 0.5084 C 0 0 0 0 0 0 -4.0384 -0.8485 -0.0703 C 0 0 0 0 0 0 -5.0030 -0.8873 0.9746 C 0 0 0 0 0 0 -4.3393 -0.5275 2.1129 C 0 0 0 0 0 0 -3.0306 -0.2683 1.8439 O 0 0 0 0 0 0 0.8711 0.5085 -4.9530 N 0 0 0 0 0 0 0.6139 1.9853 -7.5774 C 0 0 0 0 0 0 1.9682 2.3757 -7.5236 C 0 0 0 0 0 0 2.9597 1.6359 -8.1968 C 0 0 0 0 0 0 2.6107 0.4822 -8.9406 C 0 0 0 0 0 0 1.2581 0.0941 -8.9911 C 0 0 0 0 0 0 0.2689 0.8366 -8.3185 C 0 0 0 0 0 0 3.5115 -0.3022 -9.6267 O 0 0 0 0 0 0 4.8776 0.0845 -9.6172 C 0 0 0 0 0 0 -0.9244 4.2367 -8.8925 C 0 0 0 0 0 0 0.0653 3.9669 -9.5683 O 0 0 0 0 0 0 -2.0227 5.0837 -9.5315 C 0 0 0 0 0 0 -3.7457 6.8852 -9.3120 C 0 0 0 0 0 0 -1.0952 7.6941 -9.3306 H 0 0 0 0 0 0 -1.8438 8.1225 -7.8000 H 0 0 0 0 0 0 -0.5966 6.8912 -7.8490 H 0 0 0 0 0 0 -3.0820 6.4128 -6.5123 H 0 0 0 0 0 0 -4.0061 5.2126 -7.3634 H 0 0 0 0 0 0 -2.4122 0.9463 -1.5152 H 0 0 0 0 0 0 -0.9843 -1.1868 -0.1868 H 0 0 0 0 0 0 -0.8847 0.3179 0.7062 H 0 0 0 0 0 0 -4.1872 -1.0739 -1.1165 H 0 0 0 0 0 0 -6.0496 -1.1467 0.9041 H 0 0 0 0 0 0 -4.6298 -0.4106 3.1475 H 0 0 0 0 0 0 1.3639 -0.0247 -4.2441 H 0 0 0 0 0 0 1.3420 0.5937 -5.8475 H 0 0 0 0 0 0 2.2485 3.2547 -6.9620 H 0 0 0 0 0 0 3.9806 1.9775 -8.1276 H 0 0 0 0 0 0 0.9781 -0.7840 -9.5541 H 0 0 0 0 0 0 -0.7618 0.5184 -8.3683 H 0 0 0 0 0 0 5.4557 -0.6229 -10.2115 H 0 0 0 0 0 0 5.0149 1.0736 -10.0563 H 0 0 0 0 0 0 5.2867 0.0769 -8.6060 H 0 0 0 0 0 0 -1.6431 5.4988 -10.4656 H 0 0 0 0 0 0 -2.8362 4.4099 -9.8006 H 0 0 0 0 0 0 -4.5460 6.1728 -9.5172 H 0 0 0 0 0 0 -4.1679 7.6805 -8.6960 H 0 0 0 0 0 0 -3.4561 7.3301 -10.2651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 11 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 13 1 0 0 0 10 11 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 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC01096607 > 57.2587 > 9.01094e-05 > 1 $$$$ ZINC01103137 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 7.8770 11.1770 -3.8072 C 0 0 0 0 0 0 7.6657 9.7700 -3.2651 C 0 0 0 0 0 0 8.6366 9.1223 -2.8848 O 0 0 0 0 0 0 6.3919 9.3427 -3.2271 N 0 0 0 0 0 0 5.8788 8.0905 -2.7906 C 0 0 0 0 0 0 4.5117 8.0328 -2.4491 C 0 0 0 0 0 0 3.9290 6.8226 -2.0275 C 0 0 0 0 0 0 4.6972 5.6421 -1.9587 C 0 0 0 0 0 0 6.0686 5.6967 -2.3015 C 0 0 0 0 0 0 6.6520 6.9079 -2.7199 C 0 0 0 0 0 0 4.0450 4.4638 -1.5064 N 0 0 0 0 0 0 4.3733 3.1733 -1.7031 C 0 0 0 0 0 0 5.3780 2.8026 -2.3090 O 0 0 0 0 0 0 3.4595 2.1735 -1.0912 C 0 0 0 0 0 0 3.6985 0.9117 -0.5787 C 0 0 0 0 0 0 2.4735 0.2656 -0.1091 C 0 0 0 0 0 0 2.1854 -0.9976 0.4840 C 0 0 0 0 0 0 0.8472 -1.3200 0.8343 C 0 0 0 0 0 0 -0.1765 -0.3771 0.5687 C 0 0 0 0 0 0 0.0375 0.8289 0.0104 N 0 0 0 0 0 0 1.3335 1.1059 -0.3070 C 0 0 0 0 0 0 1.7737 2.6283 -1.0514 S 0 0 0 0 0 0 -1.6314 -0.6504 0.9205 C 0 0 0 0 0 0 -1.9328 -2.1338 1.1650 C 0 0 0 0 0 0 -0.8806 -2.7585 2.0835 C 0 0 0 0 0 0 0.5204 -2.6759 1.4625 C 0 0 0 0 0 0 3.2669 -1.9687 0.7210 C 0 0 0 0 0 0 3.5371 -2.9828 -0.2225 C 0 0 0 0 0 0 4.5750 -3.9093 -0.0033 C 0 0 0 0 0 0 5.3537 -3.8292 1.1666 C 0 0 0 0 0 0 5.0914 -2.8226 2.1150 C 0 0 0 0 0 0 4.0520 -1.8988 1.8916 C 0 0 0 0 0 0 4.9559 0.2802 -0.4891 N 0 0 0 0 0 0 7.3760 11.9105 -3.1757 H 0 0 0 0 0 0 8.9403 11.4183 -3.8286 H 0 0 0 0 0 0 7.4909 11.2596 -4.8231 H 0 0 0 0 0 0 5.7032 10.0216 -3.5062 H 0 0 0 0 0 0 3.8966 8.9191 -2.4988 H 0 0 0 0 0 0 2.8812 6.8104 -1.7653 H 0 0 0 0 0 0 6.7001 4.8224 -2.2459 H 0 0 0 0 0 0 7.6983 6.9015 -2.9869 H 0 0 0 0 0 0 3.1709 4.5961 -1.0247 H 0 0 0 0 0 0 -1.8660 -0.0770 1.8179 H 0 0 0 0 0 0 -2.2788 -0.2682 0.1299 H 0 0 0 0 0 0 -2.9320 -2.2489 1.5855 H 0 0 0 0 0 0 -1.9321 -2.6643 0.2119 H 0 0 0 0 0 0 -0.8845 -2.2285 3.0372 H 0 0 0 0 0 0 -1.1291 -3.7965 2.3081 H 0 0 0 0 0 0 1.2593 -2.9252 2.2251 H 0 0 0 0 0 0 0.6142 -3.4319 0.6817 H 0 0 0 0 0 0 2.9437 -3.0461 -1.1234 H 0 0 0 0 0 0 4.7744 -4.6797 -0.7342 H 0 0 0 0 0 0 6.1521 -4.5376 1.3357 H 0 0 0 0 0 0 5.6890 -2.7556 3.0127 H 0 0 0 0 0 0 3.8587 -1.1236 2.6192 H 0 0 0 0 0 0 5.0248 -0.6996 -0.2364 H 0 0 0 0 0 0 5.7348 0.6488 -1.0253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01103137 > 53.5884 > 6.20482e-05 > 1 $$$$ ZINC01109103 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4491 1.6333 -0.6271 C 0 0 0 0 0 0 3.4031 2.6541 -0.4409 C 0 0 0 0 0 0 3.1502 3.6885 0.4791 C 0 0 0 0 0 0 1.9488 3.7152 1.2103 C 0 0 0 0 0 0 0.9972 2.6935 1.0216 C 0 0 0 0 0 0 1.2351 1.6458 0.1072 C 0 0 0 0 0 0 0.2501 0.6914 -0.0093 O 0 0 0 0 0 0 0.4510 -0.3787 -0.9333 C 0 0 0 0 0 0 -0.7584 -1.3172 -0.9087 C 0 0 0 0 0 0 -0.7434 -2.3359 -1.5952 O 0 0 0 0 0 0 -1.7737 -0.9462 -0.1131 N 0 0 0 0 0 0 -3.0217 -1.5695 0.1493 C 0 0 0 0 0 0 -3.4860 -2.7466 -0.4880 C 0 0 0 0 0 0 -4.7463 -3.2800 -0.1527 C 0 0 0 0 0 0 -5.5489 -2.6461 0.8139 C 0 0 0 0 0 0 -5.0937 -1.4757 1.4474 C 0 0 0 0 0 0 -3.8356 -0.9412 1.1143 C 0 0 0 0 0 0 -3.3986 0.1874 1.7250 F 0 0 0 0 0 0 -7.3534 -3.4159 1.2898 Br 0 0 0 0 0 0 4.3721 4.9718 0.7390 S 0 0 0 0 0 0 5.3701 4.9128 -0.3385 O 0 0 0 0 0 0 3.6629 6.2186 1.0559 O 0 0 0 0 0 0 5.1454 4.4723 2.1892 N 0 0 2 0 0 0 6.0038 3.2858 2.2134 C 0 0 0 0 0 0 5.2013 2.0197 2.5791 C 0 0 0 0 0 0 5.9155 1.3953 3.7804 C 0 0 0 0 0 0 6.6214 2.5650 4.4606 C 0 0 0 0 0 0 7.0817 3.4427 3.2978 C 0 0 0 0 0 0 2.6754 0.8553 -1.3405 H 0 0 0 0 0 0 4.3299 2.6499 -0.9966 H 0 0 0 0 0 0 1.7645 4.5208 1.9063 H 0 0 0 0 0 0 0.0736 2.7153 1.5821 H 0 0 0 0 0 0 0.5708 0.0043 -1.9479 H 0 0 0 0 0 0 1.3407 -0.9530 -0.6709 H 0 0 0 0 0 0 -1.6042 -0.0860 0.3928 H 0 0 0 0 0 0 -2.9010 -3.2590 -1.2363 H 0 0 0 0 0 0 -5.0999 -4.1779 -0.6384 H 0 0 0 0 0 0 -5.7089 -0.9878 2.1881 H 0 0 0 0 0 0 4.5476 4.5955 3.0030 H 0 0 0 0 0 0 6.4866 3.1755 1.2401 H 0 0 0 0 0 0 4.1768 2.2662 2.8610 H 0 0 0 0 0 0 5.1424 1.3198 1.7444 H 0 0 0 0 0 0 6.6572 0.6745 3.4325 H 0 0 0 0 0 0 5.2328 0.8696 4.4489 H 0 0 0 0 0 0 7.4469 2.2467 5.0983 H 0 0 0 0 0 0 5.9139 3.1163 5.0815 H 0 0 0 0 0 0 8.0308 3.0623 2.9166 H 0 0 0 0 0 0 7.2540 4.4784 3.5959 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01109103 > -3.7789 > 0.000125454 > 1 > 23_S_20_24_39 $$$$ ZINC01109119 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4678 3.4684 3.0790 C 0 0 0 0 0 0 -1.8821 4.1028 4.2662 C 0 0 0 0 0 0 -2.0551 3.3519 5.4431 C 0 0 0 0 0 0 -1.8161 1.9658 5.4307 C 0 0 0 0 0 0 -1.4016 1.3288 4.2448 C 0 0 0 0 0 0 -1.2172 2.0790 3.0571 C 0 0 0 0 0 0 -0.8125 1.5148 1.8169 N 0 0 0 0 0 0 -0.3145 0.2989 1.5335 C 0 0 0 0 0 0 -0.1083 -0.5880 2.3585 O 0 0 0 0 0 0 0.0169 0.0412 0.0614 C 0 0 0 0 0 0 -0.1481 1.2447 -0.6905 O 0 0 0 0 0 0 0.1169 1.2084 -2.0411 C 0 0 0 0 0 0 0.5257 0.0448 -2.7429 C 0 0 0 0 0 0 0.7760 0.1012 -4.1288 C 0 0 0 0 0 0 0.6224 1.3181 -4.8184 C 0 0 0 0 0 0 0.2135 2.4781 -4.1360 C 0 0 0 0 0 0 -0.0371 2.4181 -2.7508 C 0 0 0 0 0 0 0.9656 1.3995 -6.5743 S 0 0 0 0 0 0 1.0322 0.0348 -7.1161 O 0 0 0 0 0 0 0.0815 2.4134 -7.1646 O 0 0 0 0 0 0 2.5530 2.0539 -6.6219 N 0 0 2 0 0 0 3.7042 1.2700 -6.1685 C 0 0 0 0 0 0 3.9948 1.5132 -4.6728 C 0 0 0 0 0 0 5.4574 1.9572 -4.5897 C 0 0 0 0 0 0 5.7511 2.5784 -5.9525 C 0 0 0 0 0 0 4.9656 1.7063 -6.9305 C 0 0 0 0 0 0 -2.6846 4.3161 7.2459 I 0 0 0 0 0 0 -1.3410 4.0634 2.1865 H 0 0 0 0 0 0 -2.0684 5.1666 4.2767 H 0 0 0 0 0 0 -1.9527 1.3881 6.3330 H 0 0 0 0 0 0 -1.2382 0.2624 4.2749 H 0 0 0 0 0 0 -0.8637 2.1142 1.0058 H 0 0 0 0 0 0 -0.6479 -0.7404 -0.3093 H 0 0 0 0 0 0 1.0454 -0.3169 -0.0046 H 0 0 0 0 0 0 0.6535 -0.9051 -2.2459 H 0 0 0 0 0 0 1.0877 -0.7816 -4.6688 H 0 0 0 0 0 0 0.0907 3.4031 -4.6807 H 0 0 0 0 0 0 -0.3530 3.3093 -2.2281 H 0 0 0 0 0 0 2.5685 3.0392 -6.3694 H 0 0 0 0 0 0 3.5139 0.2124 -6.3636 H 0 0 0 0 0 0 3.3579 2.3003 -4.2669 H 0 0 0 0 0 0 3.8174 0.6191 -4.0733 H 0 0 0 0 0 0 6.0974 1.0861 -4.4408 H 0 0 0 0 0 0 5.6415 2.6465 -3.7647 H 0 0 0 0 0 0 6.8170 2.6095 -6.1811 H 0 0 0 0 0 0 5.3732 3.6012 -5.9845 H 0 0 0 0 0 0 5.5578 0.8235 -7.1774 H 0 0 0 0 0 0 4.7530 2.2167 -7.8714 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01109119 > 6.25442 > 5.77663e-05 > 1 > 21_S_18_22_39 $$$$ ZINC01110106 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -6.2941 4.0217 7.0027 C 0 0 0 0 0 0 -6.3736 5.1311 8.0387 C 0 0 0 0 0 0 -7.6084 5.3912 8.6701 C 0 0 0 0 0 0 -7.7145 6.4084 9.6360 C 0 0 0 0 0 0 -6.5844 7.1743 9.9729 C 0 0 0 0 0 0 -5.3492 6.9229 9.3471 C 0 0 0 0 0 0 -5.2294 5.8957 8.3796 C 0 0 0 0 0 0 -4.0138 5.6115 7.6999 N 0 0 0 0 0 0 -2.7464 5.9422 7.9937 C 0 0 0 0 0 0 -2.3966 6.6242 8.9558 O 0 0 0 0 0 0 -1.6930 5.4131 7.0183 C 0 0 0 0 0 0 -2.0995 4.1375 6.5200 O 0 0 0 0 0 0 -1.9697 3.9873 5.1639 C 0 0 0 0 0 0 -0.9357 3.1727 4.6677 C 0 0 0 0 0 0 -0.7709 2.9999 3.2817 C 0 0 0 0 0 0 -1.6542 3.6296 2.3771 C 0 0 0 0 0 0 -2.7000 4.4314 2.8816 C 0 0 0 0 0 0 -2.8678 4.6207 4.2752 C 0 0 0 0 0 0 -3.8728 5.3850 4.8281 O 0 0 0 0 0 0 -4.6456 6.2055 3.9635 C 0 0 0 0 0 0 -1.4954 3.4683 0.8658 C 0 0 1 0 0 0 -2.4518 3.6943 0.3922 H 0 0 0 0 0 0 -0.4619 4.4295 0.2884 C 0 0 0 0 0 0 0.7123 3.9582 -0.1731 C 0 0 0 0 0 0 1.8330 4.8115 -0.7444 C 0 0 0 0 0 0 1.6829 6.2797 -0.3115 C 0 0 0 0 0 0 0.2425 6.7922 -0.4954 C 0 0 0 0 0 0 -0.7882 5.8725 0.1693 C 0 0 0 0 0 0 -1.8600 6.3580 0.5283 O 0 0 0 0 0 0 0.9645 2.5852 -0.1411 N 0 0 0 0 0 0 0.0723 1.6188 0.1926 C 0 0 0 0 0 0 0.4407 0.0117 0.1353 S 0 0 0 0 0 0 -1.1679 2.0774 0.5048 N 0 0 0 0 0 0 -5.4883 3.3269 7.2423 H 0 0 0 0 0 0 -7.2213 3.4499 6.9602 H 0 0 0 0 0 0 -6.1117 4.4386 6.0125 H 0 0 0 0 0 0 -8.4834 4.8100 8.4183 H 0 0 0 0 0 0 -8.6622 6.6021 10.1173 H 0 0 0 0 0 0 -6.6619 7.9587 10.7114 H 0 0 0 0 0 0 -4.5068 7.5391 9.6221 H 0 0 0 0 0 0 -4.0873 5.0296 6.8758 H 0 0 0 0 0 0 -0.7402 5.3020 7.5368 H 0 0 0 0 0 0 -1.5453 6.1533 6.2294 H 0 0 0 0 0 0 -0.2610 2.6851 5.3561 H 0 0 0 0 0 0 0.0394 2.3807 2.9256 H 0 0 0 0 0 0 -3.3658 4.9033 2.1750 H 0 0 0 0 0 0 -4.0155 6.8746 3.3753 H 0 0 0 0 0 0 -5.2623 5.6061 3.2928 H 0 0 0 0 0 0 -5.3153 6.8238 4.5614 H 0 0 0 0 0 0 2.8064 4.4222 -0.4415 H 0 0 0 0 0 0 1.7886 4.7455 -1.8328 H 0 0 0 0 0 0 1.9642 6.3779 0.7386 H 0 0 0 0 0 0 2.3774 6.9071 -0.8712 H 0 0 0 0 0 0 0.1422 7.7957 -0.0811 H 0 0 0 0 0 0 0.0001 6.8614 -1.5559 H 0 0 0 0 0 0 1.8784 2.2687 -0.4332 H 0 0 0 0 0 0 -1.8656 1.3744 0.7032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 57 1 0 0 0 M END > ZINC01110106 > 21_S_33_23_16_22 > 18.5381 > 0.000105198 > 1 > 21_S_33_23_16_22 $$$$ ZINC01110734 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.5473 2.9993 -5.9871 C 0 0 0 0 0 0 -6.7529 2.3468 -4.6358 C 0 0 0 0 0 0 -7.5992 1.2269 -4.5098 C 0 0 0 0 0 0 -7.7925 0.6237 -3.2520 C 0 0 0 0 0 0 -7.1388 1.1313 -2.1101 C 0 0 0 0 0 0 -6.3025 2.2620 -2.2376 C 0 0 0 0 0 0 -6.1084 2.8648 -3.4947 C 0 0 0 0 0 0 -7.3275 0.5239 -0.9257 N 0 0 0 0 0 0 -6.2335 0.3850 0.3993 S 0 0 0 0 0 0 -6.7340 -0.7455 1.1936 O 0 0 0 0 0 0 -6.1453 1.7324 0.9819 O 0 0 0 0 0 0 -4.6651 -0.0511 -0.3711 C 0 0 0 0 0 0 -3.6038 0.8729 -0.2783 C 0 0 0 0 0 0 -2.3515 0.5935 -0.8673 C 0 0 0 0 0 0 -2.1777 -0.6213 -1.5702 C 0 0 0 0 0 0 -3.2388 -1.5432 -1.6680 C 0 0 0 0 0 0 -4.4871 -1.2672 -1.0744 C 0 0 0 0 0 0 -5.7549 -2.4274 -1.2680 Cl 0 0 0 0 0 0 -1.2495 1.6097 -0.7836 C 0 0 0 0 0 0 -1.5191 2.8077 -0.7792 O 0 0 0 0 0 0 -0.0210 1.0884 -0.6482 N 0 0 0 0 0 0 1.2486 1.7189 -0.5612 C 0 0 0 0 0 0 1.4618 3.1135 -0.6798 C 0 0 0 0 0 0 2.7563 3.6596 -0.5844 C 0 0 0 0 0 0 3.8505 2.7888 -0.3689 C 0 0 0 0 0 0 3.6462 1.4011 -0.2548 C 0 0 0 0 0 0 2.3442 0.8537 -0.3515 C 0 0 0 0 0 0 2.0662 -0.4963 -0.2558 O 0 0 0 0 0 0 3.1436 -1.3871 -0.0027 C 0 0 0 0 0 0 2.8682 5.0268 -0.7118 O 0 0 0 0 0 0 4.1574 5.6108 -0.5975 C 0 0 0 0 0 0 -7.2883 3.7840 -6.1420 H 0 0 0 0 0 0 -5.5549 3.4458 -6.0567 H 0 0 0 0 0 0 -6.6447 2.2702 -6.7920 H 0 0 0 0 0 0 -8.1047 0.8255 -5.3762 H 0 0 0 0 0 0 -8.4409 -0.2371 -3.1772 H 0 0 0 0 0 0 -5.8090 2.6877 -1.3758 H 0 0 0 0 0 0 -5.4661 3.7302 -3.5740 H 0 0 0 0 0 0 -8.0384 -0.1883 -0.8988 H 0 0 0 0 0 0 -3.7557 1.8064 0.2465 H 0 0 0 0 0 0 -1.2398 -0.8477 -2.0580 H 0 0 0 0 0 0 -3.1023 -2.4650 -2.2149 H 0 0 0 0 0 0 0.0241 0.0835 -0.5813 H 0 0 0 0 0 0 0.6448 3.7981 -0.8470 H 0 0 0 0 0 0 4.8602 3.1610 -0.2893 H 0 0 0 0 0 0 4.5115 0.7774 -0.0941 H 0 0 0 0 0 0 3.8778 -1.3645 -0.8092 H 0 0 0 0 0 0 3.6371 -1.1584 0.9430 H 0 0 0 0 0 0 2.7609 -2.4054 0.0646 H 0 0 0 0 0 0 4.8291 5.2498 -1.3775 H 0 0 0 0 0 0 4.0732 6.6917 -0.7101 H 0 0 0 0 0 0 4.5987 5.4150 0.3807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01110734 > -3.9779 > 6.99039e-05 > 1 $$$$ ZINC01117517 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.8176 1.7079 7.1406 C 0 0 0 0 0 0 -2.5539 2.3458 7.0300 O 0 0 0 0 0 0 -1.9292 2.3439 5.8025 C 0 0 0 0 0 0 -0.6719 2.9726 5.7251 C 0 0 0 0 0 0 0.0420 3.0206 4.5127 C 0 0 0 0 0 0 -0.4947 2.4284 3.3455 C 0 0 0 0 0 0 -1.7583 1.8063 3.4171 C 0 0 0 0 0 0 -2.4700 1.7594 4.6316 C 0 0 0 0 0 0 0.1500 2.4445 2.0788 N 0 0 0 0 0 0 1.4268 2.7203 1.7590 C 0 0 0 0 0 0 2.3008 3.0164 2.5689 O 0 0 0 0 0 0 1.7911 2.6455 0.2758 C 0 0 0 0 0 0 0.4996 1.9223 -0.7981 S 0 0 0 0 0 0 1.3442 1.9920 -2.3472 C 0 0 0 0 0 0 2.5292 2.5764 -2.5249 N 0 0 0 0 0 0 2.8213 2.4250 -3.8567 N 0 0 0 0 0 0 1.7936 1.7536 -4.3869 C 0 0 0 0 0 0 0.8286 1.4685 -3.4800 N 0 0 0 0 0 0 -0.4480 0.7909 -3.6804 C 0 0 0 0 0 0 -1.3971 1.5955 -4.5463 C 0 0 0 0 0 0 -1.8816 1.1818 -5.7272 C 0 0 0 0 0 0 1.7482 1.4304 -5.8119 C 0 0 0 0 0 0 1.5546 0.0925 -6.2175 C 0 0 0 0 0 0 1.4617 -0.2324 -7.5824 C 0 0 0 0 0 0 1.5737 0.7753 -8.5568 C 0 0 0 0 0 0 1.7891 2.1094 -8.1638 C 0 0 0 0 0 0 1.8856 2.4405 -6.7981 C 0 0 0 0 0 0 2.1143 3.7449 -6.4638 O 0 0 0 0 0 0 1.1544 -2.1477 -8.1382 Br 0 0 0 0 0 0 -4.5604 2.1810 6.4970 H 0 0 0 0 0 0 -3.7509 0.6465 6.8983 H 0 0 0 0 0 0 -4.1725 1.7894 8.1679 H 0 0 0 0 0 0 -0.2492 3.4266 6.6093 H 0 0 0 0 0 0 0.9965 3.5245 4.5065 H 0 0 0 0 0 0 -2.1947 1.3522 2.5398 H 0 0 0 0 0 0 -3.4307 1.2687 4.6383 H 0 0 0 0 0 0 -0.4104 2.1639 1.2875 H 0 0 0 0 0 0 2.7057 2.0589 0.1801 H 0 0 0 0 0 0 2.0225 3.6550 -0.0659 H 0 0 0 0 0 0 -0.2669 -0.1907 -4.1161 H 0 0 0 0 0 0 -0.9305 0.6069 -2.7213 H 0 0 0 0 0 0 -1.6899 2.5652 -4.1671 H 0 0 0 0 0 0 -2.5554 1.8040 -6.2991 H 0 0 0 0 0 0 -1.6164 0.2207 -6.1443 H 0 0 0 0 0 0 1.4756 -0.6944 -5.4833 H 0 0 0 0 0 0 1.5013 0.5228 -9.6044 H 0 0 0 0 0 0 1.8869 2.8824 -8.9125 H 0 0 0 0 0 0 2.4566 3.8468 -5.5822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 M END > ZINC01117517 > -1.15072 > 0.000145354 > 1 $$$$ ZINC01118450 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -3.7041 2.9146 1.6685 C 0 0 0 0 0 0 -3.0749 4.0926 2.1305 C 0 0 0 0 0 0 -1.7390 4.3088 1.7599 C 0 0 0 0 0 0 -1.0527 3.4124 0.9676 C 0 0 0 0 0 0 -1.6538 2.2347 0.4951 C 0 0 0 0 0 0 -2.9980 1.9764 0.8703 C 0 0 0 0 0 0 -3.7155 0.8466 0.3958 N 0 0 0 0 0 0 -3.3678 -0.4703 0.4093 C 0 0 0 0 0 0 -1.9420 -1.1526 0.9150 S 0 0 0 0 0 0 -4.3774 -1.2534 -0.0325 N 0 0 0 0 0 0 -5.7046 -0.8540 -0.2777 N 0 0 0 0 0 0 -6.4773 -1.5018 -1.1512 C 0 0 0 0 0 0 -6.1097 -2.4978 -1.7709 O 0 0 0 0 0 0 -7.8226 -0.9206 -1.3065 C 0 0 0 0 0 0 -8.9212 -1.3207 -2.0153 C 0 0 0 0 0 0 -9.9252 -0.3324 -1.7957 C 0 0 0 0 0 0 -9.3684 0.6101 -0.9749 C 0 0 0 0 0 0 -8.0949 0.2476 -0.6605 O 0 0 0 0 0 0 -9.8543 1.8938 -0.3751 C 0 0 0 0 0 0 -8.7039 2.5859 0.0999 O 0 0 0 0 0 0 -8.8678 3.8122 0.7024 C 0 0 0 0 0 0 -10.1307 4.4244 0.9433 C 0 0 0 0 0 0 -10.2139 5.6865 1.5730 C 0 0 0 0 0 0 -9.0216 6.3227 1.9557 C 0 0 0 0 0 0 -7.7873 5.7331 1.7235 C 0 0 0 0 0 0 -7.6865 4.4795 1.0982 C 0 0 0 0 0 0 -6.6577 6.5969 2.2130 C 0 0 0 0 0 0 -7.3722 7.7361 2.9796 C 0 0 0 0 0 0 -8.8788 7.6586 2.6318 C 0 0 0 0 0 0 0.2066 3.8700 0.7512 O 0 0 0 0 0 0 0.3006 5.0833 1.4518 C 0 0 0 0 0 0 -0.9320 5.3544 2.0695 O 0 0 0 0 0 0 -4.7328 2.7316 1.9423 H 0 0 0 0 0 0 -3.6002 4.8061 2.7473 H 0 0 0 0 0 0 -1.0976 1.5572 -0.1359 H 0 0 0 0 0 0 -4.6387 1.0497 0.0533 H 0 0 0 0 0 0 -4.2621 -2.2508 -0.1742 H 0 0 0 0 0 0 -6.0353 -0.1138 0.3222 H 0 0 0 0 0 0 -8.9815 -2.2144 -2.6202 H 0 0 0 0 0 0 -10.9273 -0.3085 -2.1991 H 0 0 0 0 0 0 -10.3771 2.4853 -1.1279 H 0 0 0 0 0 0 -10.5433 1.6806 0.4432 H 0 0 0 0 0 0 -11.0537 3.9460 0.6554 H 0 0 0 0 0 0 -11.1720 6.1508 1.7555 H 0 0 0 0 0 0 -6.7203 4.0329 0.9183 H 0 0 0 0 0 0 -5.9735 6.0362 2.8507 H 0 0 0 0 0 0 -6.1014 6.9821 1.3576 H 0 0 0 0 0 0 -7.2593 7.5505 4.0485 H 0 0 0 0 0 0 -6.9405 8.7173 2.7805 H 0 0 0 0 0 0 -9.1657 8.4472 1.9353 H 0 0 0 0 0 0 -9.5111 7.7274 3.5176 H 0 0 0 0 0 0 1.0808 5.0060 2.2102 H 0 0 0 0 0 0 0.5495 5.8878 0.7588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01118450 > 24.0344 > 0.000118753 > 1 $$$$ ZINC01119650 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.3851 2.0382 9.3349 C 0 0 0 0 0 0 -3.6698 2.5894 9.9242 C 0 0 0 0 0 0 -3.7772 2.7725 11.3191 C 0 0 0 0 0 0 -4.9627 3.2820 11.8775 C 0 0 0 0 0 0 -6.0451 3.6100 11.0431 C 0 0 0 0 0 0 -5.9441 3.4295 9.6502 C 0 0 0 0 0 0 -4.7530 2.9164 9.0765 C 0 0 0 0 0 0 -4.5785 2.7126 7.7249 O 0 0 0 0 0 0 -5.6612 3.0211 6.8462 C 0 0 0 0 0 0 -5.2546 2.7140 5.4030 C 0 0 0 0 0 0 -6.0299 2.9784 4.4866 O 0 0 0 0 0 0 -4.0347 2.1741 5.2410 N 0 0 0 0 0 0 -3.3629 1.7849 4.0525 C 0 0 0 0 0 0 -4.0317 1.5067 2.8342 C 0 0 0 0 0 0 -3.3001 1.1112 1.6968 C 0 0 0 0 0 0 -1.9010 0.9860 1.7747 C 0 0 0 0 0 0 -1.2268 1.2463 2.9825 C 0 0 0 0 0 0 -1.9594 1.6400 4.1199 C 0 0 0 0 0 0 -0.9741 0.5201 0.3137 S 0 0 0 0 0 0 -1.5232 -0.7570 -0.1608 O 0 0 0 0 0 0 0.4631 0.6737 0.5819 O 0 0 0 0 0 0 -1.4459 1.7064 -0.8529 N 0 0 2 0 0 0 -0.9288 3.0841 -0.9495 C 0 0 0 0 0 0 0.4749 3.0576 -1.5810 C 0 0 0 0 0 0 -1.8824 3.8639 -1.8713 C 0 0 0 0 0 0 -0.8919 3.7703 0.4289 C 0 0 0 0 0 0 -5.1099 3.5421 13.8738 Br 0 0 0 0 0 0 -1.9547 2.7536 8.6337 H 0 0 0 0 0 0 -1.6438 1.8331 10.1076 H 0 0 0 0 0 0 -2.5838 1.1087 8.8008 H 0 0 0 0 0 0 -2.9533 2.5244 11.9719 H 0 0 0 0 0 0 -6.9539 4.0011 11.4762 H 0 0 0 0 0 0 -6.7987 3.6944 9.0469 H 0 0 0 0 0 0 -5.9252 4.0775 6.9147 H 0 0 0 0 0 0 -6.5412 2.4250 7.0922 H 0 0 0 0 0 0 -3.5240 2.0931 6.1090 H 0 0 0 0 0 0 -5.1060 1.5816 2.7507 H 0 0 0 0 0 0 -3.8047 0.8963 0.7669 H 0 0 0 0 0 0 -0.1519 1.1453 3.0263 H 0 0 0 0 0 0 -1.4297 1.8378 5.0406 H 0 0 0 0 0 0 -2.3826 1.5472 -1.2171 H 0 0 0 0 0 0 0.4707 2.5417 -2.5419 H 0 0 0 0 0 0 0.8522 4.0661 -1.7525 H 0 0 0 0 0 0 1.2007 2.5510 -0.9451 H 0 0 0 0 0 0 -2.8940 3.9039 -1.4649 H 0 0 0 0 0 0 -1.5480 4.8934 -2.0070 H 0 0 0 0 0 0 -1.9411 3.4115 -2.8624 H 0 0 0 0 0 0 -0.1829 3.2887 1.1027 H 0 0 0 0 0 0 -0.5778 4.8109 0.3386 H 0 0 0 0 0 0 -1.8706 3.7702 0.9101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01119650 > -7.08847 > 0.000110105 > 1 > 22_S_19_23_41 $$$$ ZINC01120030 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -4.9657 3.9351 13.2175 C 0 0 0 0 0 0 -4.8949 3.6540 11.7302 C 0 0 0 0 0 0 -6.0505 3.7685 10.9316 C 0 0 0 0 0 0 -5.9869 3.5101 9.5480 C 0 0 0 0 0 0 -4.7605 3.1342 8.9463 C 0 0 0 0 0 0 -3.6087 3.0243 9.7529 C 0 0 0 0 0 0 -3.6726 3.2824 11.1351 C 0 0 0 0 0 0 -1.8488 2.4918 8.9127 Br 0 0 0 0 0 0 -4.6063 2.8627 7.6053 O 0 0 0 0 0 0 -5.7389 2.9722 6.7467 C 0 0 0 0 0 0 -5.3173 2.6309 5.3150 C 0 0 0 0 0 0 -6.1275 2.7594 4.3996 O 0 0 0 0 0 0 -4.0477 2.2143 5.1657 N 0 0 0 0 0 0 -3.3386 1.8318 3.9968 C 0 0 0 0 0 0 -3.9667 1.5004 2.7700 C 0 0 0 0 0 0 -3.1920 1.1203 1.6562 C 0 0 0 0 0 0 -1.7904 1.0640 1.7656 C 0 0 0 0 0 0 -1.1560 1.3779 2.9820 C 0 0 0 0 0 0 -1.9314 1.7570 4.0957 C 0 0 0 0 0 0 -0.8125 0.6179 0.3318 S 0 0 0 0 0 0 -1.3053 -0.6812 -0.1449 O 0 0 0 0 0 0 0.6120 0.8241 0.6312 O 0 0 0 0 0 0 -1.2975 1.7772 -0.8565 N 0 0 2 0 0 0 -0.8258 3.1712 -0.9535 C 0 0 0 0 0 0 0.5921 3.1879 -1.5528 C 0 0 0 0 0 0 -1.7842 3.9101 -1.9036 C 0 0 0 0 0 0 -0.8440 3.8696 0.4191 C 0 0 0 0 0 0 -5.9411 3.6599 13.6201 H 0 0 0 0 0 0 -4.2080 3.3684 13.7597 H 0 0 0 0 0 0 -4.8024 4.9960 13.4090 H 0 0 0 0 0 0 -6.9928 4.0558 11.3768 H 0 0 0 0 0 0 -6.8939 3.6078 8.9713 H 0 0 0 0 0 0 -2.7762 3.1928 11.7309 H 0 0 0 0 0 0 -6.1392 3.9871 6.7619 H 0 0 0 0 0 0 -6.5260 2.2817 7.0530 H 0 0 0 0 0 0 -3.5255 2.2292 6.0322 H 0 0 0 0 0 0 -5.0406 1.5219 2.6601 H 0 0 0 0 0 0 -3.6651 0.8646 0.7201 H 0 0 0 0 0 0 -0.0788 1.3293 3.0514 H 0 0 0 0 0 0 -1.4325 1.9959 5.0244 H 0 0 0 0 0 0 -2.2220 1.5849 -1.2353 H 0 0 0 0 0 0 0.6277 2.6642 -2.5088 H 0 0 0 0 0 0 0.9385 4.2074 -1.7247 H 0 0 0 0 0 0 1.3200 2.7119 -0.8960 H 0 0 0 0 0 0 -2.8055 3.9186 -1.5204 H 0 0 0 0 0 0 -1.4821 4.9493 -2.0410 H 0 0 0 0 0 0 -1.8047 3.4476 -2.8916 H 0 0 0 0 0 0 -0.1332 3.4193 1.1124 H 0 0 0 0 0 0 -0.5652 4.9200 0.3265 H 0 0 0 0 0 0 -1.8323 3.8383 0.8790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01120030 > 1.33943 > 6.68093e-05 > 1 > 23_S_20_24_41 $$$$ ZINC01121047 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.9832 -3.6869 -0.2986 C 0 0 0 0 0 0 -2.9790 -2.5380 -0.1961 C 0 0 0 0 0 0 -1.7039 -3.0319 -0.5763 O 0 0 0 0 0 0 -0.6444 -2.1500 -0.6410 C 0 0 0 0 0 0 -0.7150 -0.7960 -0.2267 C 0 0 0 0 0 0 0.4144 0.0455 -0.3032 C 0 0 0 0 0 0 1.6223 -0.4681 -0.8206 C 0 0 0 0 0 0 1.7079 -1.8091 -1.2326 C 0 0 0 0 0 0 0.5756 -2.6454 -1.1549 C 0 0 0 0 0 0 0.6701 -3.9560 -1.5466 O 0 0 0 0 0 0 0.3210 -4.2860 -2.8090 C 0 0 0 0 0 0 -0.0568 -3.4695 -3.6538 O 0 0 0 0 0 0 0.4430 -5.7474 -3.0790 C 0 0 0 0 0 0 0.8985 -6.6570 -2.0952 C 0 0 0 0 0 0 0.9999 -8.0294 -2.3905 C 0 0 0 0 0 0 0.6489 -8.5083 -3.6666 C 0 0 0 0 0 0 0.1911 -7.6135 -4.6644 C 0 0 0 0 0 0 0.0944 -6.2423 -4.3561 C 0 0 0 0 0 0 -0.1737 -7.9922 -5.9377 O 0 0 0 0 0 0 -0.0743 -9.3658 -6.2828 C 0 0 0 0 0 0 3.4624 -2.5205 -1.9417 Br 0 0 0 0 0 0 0.2898 1.4508 0.1215 C 0 0 0 0 0 0 1.0445 2.1636 0.9970 C 0 0 0 0 0 0 2.1260 1.5950 1.8300 C 0 0 0 0 0 0 2.4546 0.4108 1.8605 O 0 0 0 0 0 0 2.7894 2.4524 2.6217 N 0 0 0 0 0 0 2.5526 3.7628 2.7600 C 0 0 0 0 0 0 3.2168 4.4608 3.5149 O 0 0 0 0 0 0 1.5477 4.2696 2.0354 N 0 0 0 0 0 0 0.7634 3.5996 1.1772 C 0 0 0 0 0 0 -0.1284 4.2112 0.5891 O 0 0 0 0 0 0 -4.0305 -4.0724 -1.3174 H 0 0 0 0 0 0 -3.7020 -4.5108 0.3576 H 0 0 0 0 0 0 -4.9838 -3.3590 -0.0170 H 0 0 0 0 0 0 -2.9525 -2.1630 0.8281 H 0 0 0 0 0 0 -3.2860 -1.7232 -0.8539 H 0 0 0 0 0 0 -1.6316 -0.3832 0.1662 H 0 0 0 0 0 0 2.4991 0.1576 -0.8960 H 0 0 0 0 0 0 1.1756 -6.3162 -1.1077 H 0 0 0 0 0 0 1.3492 -8.7179 -1.6349 H 0 0 0 0 0 0 0.7404 -9.5668 -3.8547 H 0 0 0 0 0 0 -0.2549 -5.5619 -5.1203 H 0 0 0 0 0 0 0.9533 -9.7233 -6.2036 H 0 0 0 0 0 0 -0.7217 -9.9817 -5.6573 H 0 0 0 0 0 0 -0.3908 -9.5002 -7.3170 H 0 0 0 0 0 0 -0.4829 1.9842 -0.4159 H 0 0 0 0 0 0 3.5350 2.0658 3.1792 H 0 0 0 0 0 0 1.3610 5.2540 2.1459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 M END > ZINC01121047 > -40.0982 > 0.000105749 > 1 $$$$ ZINC01122984 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -3.0403 4.9907 9.1570 C 0 0 0 0 0 0 -3.8124 3.9004 9.8767 C 0 0 0 0 0 0 -4.0198 3.9967 11.2684 C 0 0 0 0 0 0 -4.7217 2.9871 11.9517 C 0 0 0 0 0 0 -5.2152 1.8731 11.2485 C 0 0 0 0 0 0 -5.0142 1.7658 9.8567 C 0 0 0 0 0 0 -4.3242 2.7894 9.1672 C 0 0 0 0 0 0 -4.1306 2.6911 7.8157 O 0 0 0 0 0 0 -5.1721 3.2955 7.0504 C 0 0 0 0 0 0 -4.8993 3.0894 5.5592 C 0 0 0 0 0 0 -5.6372 3.6167 4.7297 O 0 0 0 0 0 0 -3.8294 2.3330 5.2602 N 0 0 0 0 0 0 -3.3062 1.9565 3.9951 C 0 0 0 0 0 0 -4.0660 1.9776 2.7987 C 0 0 0 0 0 0 -3.4833 1.5760 1.5803 C 0 0 0 0 0 0 -2.1439 1.1461 1.5544 C 0 0 0 0 0 0 -1.3832 1.1080 2.7379 C 0 0 0 0 0 0 -1.9671 1.5082 3.9562 C 0 0 0 0 0 0 -1.3994 0.6733 -0.0054 S 0 0 0 0 0 0 -2.2352 -0.3881 -0.5820 O 0 0 0 0 0 0 0.0454 0.4804 0.1854 O 0 0 0 0 0 0 -1.6416 2.0664 -1.0011 N 0 0 2 0 0 0 -0.8366 3.3019 -0.9781 C 0 0 0 0 0 0 0.5011 3.0509 -1.6974 C 0 0 0 0 0 0 -1.6288 4.3749 -1.7449 C 0 0 0 0 0 0 -0.5958 3.7908 0.4625 C 0 0 0 0 0 0 -5.5402 0.5515 9.1139 C 0 0 0 0 0 0 -5.0142 3.1333 13.9437 Br 0 0 0 0 0 0 -3.7276 5.7069 8.7068 H 0 0 0 0 0 0 -2.3883 5.5297 9.8448 H 0 0 0 0 0 0 -2.4154 4.5698 8.3688 H 0 0 0 0 0 0 -3.6409 4.8424 11.8229 H 0 0 0 0 0 0 -5.7462 1.1028 11.7880 H 0 0 0 0 0 0 -5.2319 4.3649 7.2560 H 0 0 0 0 0 0 -6.1402 2.8569 7.2955 H 0 0 0 0 0 0 -3.3104 2.0462 6.0788 H 0 0 0 0 0 0 -5.0999 2.2897 2.7922 H 0 0 0 0 0 0 -4.0581 1.5881 0.6665 H 0 0 0 0 0 0 -0.3559 0.7748 2.7018 H 0 0 0 0 0 0 -1.3720 1.4745 4.8575 H 0 0 0 0 0 0 -2.6035 2.1579 -1.3202 H 0 0 0 0 0 0 0.3459 2.6690 -2.7072 H 0 0 0 0 0 0 1.0853 3.9679 -1.7805 H 0 0 0 0 0 0 1.1207 2.3265 -1.1694 H 0 0 0 0 0 0 -2.5900 4.5818 -1.2725 H 0 0 0 0 0 0 -1.0803 5.3170 -1.7874 H 0 0 0 0 0 0 -1.8241 4.0698 -2.7741 H 0 0 0 0 0 0 0.0145 3.0895 1.0319 H 0 0 0 0 0 0 -0.0630 4.7425 0.4676 H 0 0 0 0 0 0 -1.5309 3.9426 1.0026 H 0 0 0 0 0 0 -4.8350 0.2300 8.3470 H 0 0 0 0 0 0 -5.6979 -0.2873 9.7924 H 0 0 0 0 0 0 -6.4903 0.7840 8.6330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC01122984 > -5.99725 > 8.95144e-05 > 1 > 22_S_19_23_41 $$$$ ZINC01123663 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.7567 10.6595 -0.0523 C 0 0 0 0 0 0 4.7334 9.7886 -0.4747 C 0 0 0 0 0 0 4.8719 8.3959 -0.3055 C 0 0 0 0 0 0 6.0238 7.8865 0.3355 C 0 0 0 0 0 0 7.0472 8.7583 0.7555 C 0 0 0 0 0 0 6.9283 10.1526 0.5501 C 0 0 0 0 0 0 8.0042 11.0990 1.0001 C 0 0 0 0 0 0 7.7377 12.2442 1.3588 O 0 0 0 0 0 0 9.2520 10.6319 0.9187 N 0 0 0 0 0 0 10.4481 11.3724 1.2793 C 0 0 0 0 0 0 11.6379 10.7821 0.5162 C 0 0 1 0 0 0 11.5110 10.9321 -0.5582 H 0 0 0 0 0 0 13.0037 11.3052 0.9559 C 0 0 0 0 0 0 13.9440 10.1370 0.6843 C 0 0 0 0 0 0 13.0149 8.9740 0.3261 C 0 0 0 0 0 0 11.7329 9.3900 0.7730 O 0 0 0 0 0 0 3.7915 7.5578 -0.6935 N 0 0 0 0 0 0 3.8166 6.4318 -1.4628 C 0 0 0 0 0 0 5.1716 5.8727 -2.2796 S 0 0 0 0 0 0 2.5549 5.9099 -1.4658 N 0 0 0 0 0 0 2.0457 4.7883 -2.0290 C 0 0 0 0 0 0 2.6709 3.9029 -2.6057 O 0 0 0 0 0 0 0.5721 4.5974 -1.8240 C 0 0 0 0 0 0 0.0519 3.3070 -1.5931 C 0 0 0 0 0 0 -1.3365 3.1497 -1.4304 C 0 0 0 0 0 0 -2.1562 4.2896 -1.5213 C 0 0 0 0 0 0 -1.6722 5.5268 -1.7617 N 0 0 0 0 0 0 -0.3421 5.6652 -1.9295 C 0 0 0 0 0 0 -2.1313 1.3287 -1.0709 Br 0 0 0 0 0 0 5.6463 11.7260 -0.1928 H 0 0 0 0 0 0 3.8498 10.2021 -0.9384 H 0 0 0 0 0 0 6.1316 6.8245 0.5055 H 0 0 0 0 0 0 7.9173 8.3445 1.2446 H 0 0 0 0 0 0 9.3978 9.6921 0.5807 H 0 0 0 0 0 0 10.3390 12.4331 1.0451 H 0 0 0 0 0 0 10.5972 11.2905 2.3567 H 0 0 0 0 0 0 13.2889 12.2135 0.4244 H 0 0 0 0 0 0 13.0014 11.5288 2.0236 H 0 0 0 0 0 0 14.6377 10.3480 -0.1303 H 0 0 0 0 0 0 14.5325 9.9075 1.5735 H 0 0 0 0 0 0 12.9870 8.8221 -0.7542 H 0 0 0 0 0 0 13.3149 8.0355 0.7932 H 0 0 0 0 0 0 2.8931 7.9118 -0.4123 H 0 0 0 0 0 0 1.8763 6.4271 -0.9399 H 0 0 0 0 0 0 0.7043 2.4473 -1.5334 H 0 0 0 0 0 0 -3.2259 4.2067 -1.3978 H 0 0 0 0 0 0 -0.0013 6.6689 -2.1389 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 M END > ZINC01123663 > 11_R_16_10_13_12 > -5.09694 > 5.45555e-05 > 1 > 11_R_16_10_13_12 $$$$ ZINC01136938 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.7959 2.8635 -0.4478 C 0 0 0 0 0 0 -7.6344 1.9718 0.0196 C 0 0 0 0 0 0 -6.4040 2.7641 0.5110 C 0 0 1 0 0 0 -6.7493 3.5237 1.2138 H 0 0 0 0 0 0 -5.4091 1.8520 1.2552 C 0 0 0 0 0 0 -5.1241 0.7535 0.7836 O 0 0 0 0 0 0 -4.8674 2.3593 2.3782 N 0 0 0 0 0 0 -3.7543 1.8923 3.1273 C 0 0 0 0 0 0 -3.2739 0.5603 3.0901 C 0 0 0 0 0 0 -2.1270 0.1999 3.8249 C 0 0 0 0 0 0 -1.4581 1.1581 4.6080 C 0 0 0 0 0 0 -1.9472 2.4746 4.6733 C 0 0 0 0 0 0 -3.0934 2.8376 3.9412 C 0 0 0 0 0 0 0.2073 0.6510 5.6290 Br 0 0 0 0 0 0 -5.6002 3.6448 -0.8767 S 0 0 0 0 0 0 -4.2184 4.2776 0.0077 C 0 0 0 0 0 0 -4.3271 5.1956 0.9673 N 0 0 0 0 0 0 -3.0687 5.2951 1.5125 N 0 0 0 0 0 0 -2.3050 4.4142 0.8529 C 0 0 0 0 0 0 -2.9765 3.7797 -0.1339 N 0 0 0 0 0 0 -2.5161 2.7691 -1.0723 C 0 0 0 0 0 0 -0.9200 4.1579 1.2400 C 0 0 0 0 0 0 -0.0420 5.2325 1.4897 C 0 0 0 0 0 0 1.2829 4.9877 1.9018 C 0 0 0 0 0 0 1.7497 3.6657 2.0646 C 0 0 0 0 0 0 0.8626 2.5888 1.8291 C 0 0 0 0 0 0 -0.4599 2.8357 1.4165 C 0 0 0 0 0 0 3.0861 3.4875 2.5128 N 0 0 0 0 0 0 3.8870 2.4194 2.3577 C 0 0 0 0 0 0 3.5868 1.4043 1.7352 O 0 0 0 0 0 0 5.2693 2.5270 2.9866 C 0 0 0 0 0 0 -9.1352 3.5250 0.3496 H 0 0 0 0 0 0 -8.5076 3.4836 -1.2972 H 0 0 0 0 0 0 -9.6468 2.2576 -0.7601 H 0 0 0 0 0 0 -7.3388 1.3054 -0.7924 H 0 0 0 0 0 0 -7.9946 1.3230 0.8198 H 0 0 0 0 0 0 -5.1708 3.2963 2.6049 H 0 0 0 0 0 0 -3.7609 -0.2019 2.5004 H 0 0 0 0 0 0 -1.7535 -0.8127 3.7830 H 0 0 0 0 0 0 -1.4318 3.2087 5.2746 H 0 0 0 0 0 0 -3.4389 3.8611 3.9872 H 0 0 0 0 0 0 -2.7303 1.7763 -0.6749 H 0 0 0 0 0 0 -1.4444 2.8681 -1.2443 H 0 0 0 0 0 0 -3.0278 2.8849 -2.0281 H 0 0 0 0 0 0 -0.3924 6.2485 1.3740 H 0 0 0 0 0 0 1.9358 5.8277 2.0893 H 0 0 0 0 0 0 1.1726 1.5642 1.9765 H 0 0 0 0 0 0 -1.1283 2.0011 1.2622 H 0 0 0 0 0 0 3.5052 4.2807 2.9700 H 0 0 0 0 0 0 5.1901 2.6999 4.0598 H 0 0 0 0 0 0 5.8275 1.6028 2.8332 H 0 0 0 0 0 0 5.8338 3.3429 2.5357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01136938 > 3_S_15_5_2_4 > -12.8719 > 4.80865e-05 > 1 > 3_S_15_5_2_4 $$$$ ZINC01136939 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.5546 -1.0337 -0.9254 C 0 0 0 0 0 0 2.2982 -1.9843 0.2549 C 0 0 0 0 0 0 2.5714 -3.4678 -0.0736 C 0 0 2 0 0 0 2.0653 -3.7056 -1.0104 H 0 0 0 0 0 0 2.0047 -4.3982 1.0167 C 0 0 0 0 0 0 2.1806 -4.1216 2.2012 O 0 0 0 0 0 0 1.3812 -5.5088 0.5813 N 0 0 0 0 0 0 0.9928 -6.6640 1.3114 C 0 0 0 0 0 0 0.7882 -6.6868 2.7128 C 0 0 0 0 0 0 0.4580 -7.8933 3.3612 C 0 0 0 0 0 0 0.3196 -9.0805 2.6194 C 0 0 0 0 0 0 0.4915 -9.0589 1.2242 C 0 0 0 0 0 0 0.8204 -7.8549 0.5733 C 0 0 0 0 0 0 -0.1145 -10.8161 3.5536 Br 0 0 0 0 0 0 4.3580 -3.7567 -0.3422 S 0 0 0 0 0 0 4.2937 -5.5037 -0.5312 C 0 0 0 0 0 0 3.7000 -6.1026 -1.5629 N 0 0 0 0 0 0 3.7205 -7.4435 -1.2594 N 0 0 0 0 0 0 4.3060 -7.5461 -0.0590 C 0 0 0 0 0 0 4.7226 -6.3527 0.4203 N 0 0 0 0 0 0 5.3993 -6.0356 1.6675 C 0 0 0 0 0 0 4.4008 -8.8239 0.6422 C 0 0 0 0 0 0 4.8427 -9.9766 -0.0391 C 0 0 0 0 0 0 4.8971 -11.2183 0.6245 C 0 0 0 0 0 0 4.5155 -11.3237 1.9793 C 0 0 0 0 0 0 4.0570 -10.1692 2.6568 C 0 0 0 0 0 0 4.0047 -8.9299 1.9923 C 0 0 0 0 0 0 4.5632 -12.6099 2.5810 N 0 0 0 0 0 0 4.6628 -12.9227 3.8843 C 0 0 0 0 0 0 4.7797 -12.1051 4.7930 O 0 0 0 0 0 0 4.6585 -14.4089 4.2143 C 0 0 0 0 0 0 1.9374 -1.2928 -1.7859 H 0 0 0 0 0 0 2.3236 -0.0044 -0.6499 H 0 0 0 0 0 0 3.5979 -1.0605 -1.2416 H 0 0 0 0 0 0 1.2624 -1.8663 0.5776 H 0 0 0 0 0 0 2.9105 -1.6803 1.1056 H 0 0 0 0 0 0 1.3624 -5.6135 -0.4237 H 0 0 0 0 0 0 0.8860 -5.7957 3.3147 H 0 0 0 0 0 0 0.3175 -7.9114 4.4319 H 0 0 0 0 0 0 0.3854 -9.9716 0.6568 H 0 0 0 0 0 0 0.9711 -7.8653 -0.4973 H 0 0 0 0 0 0 4.6627 -5.7625 2.4240 H 0 0 0 0 0 0 5.9779 -6.8911 2.0160 H 0 0 0 0 0 0 6.0819 -5.1983 1.5207 H 0 0 0 0 0 0 5.1309 -9.9070 -1.0786 H 0 0 0 0 0 0 5.2368 -12.0876 0.0805 H 0 0 0 0 0 0 3.7236 -10.2167 3.6836 H 0 0 0 0 0 0 3.6318 -8.0642 2.5202 H 0 0 0 0 0 0 4.5658 -13.3915 1.9462 H 0 0 0 0 0 0 5.5165 -14.9052 3.7615 H 0 0 0 0 0 0 4.7115 -14.5567 5.2935 H 0 0 0 0 0 0 3.7441 -14.8795 3.8532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01136939 > 3_R_15_5_2_4 > -12.8719 > 7.22016e-05 > 1 > 3_R_15_5_2_4 $$$$ ZINC01139953 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.0134 -8.8242 -0.4006 C 0 0 0 0 0 0 1.2245 -10.2143 -0.3184 C 0 0 0 0 0 0 0.4802 -11.0894 -1.1298 C 0 0 0 0 0 0 -0.4774 -10.5741 -2.0215 C 0 0 0 0 0 0 -0.6908 -9.1843 -2.1062 C 0 0 0 0 0 0 0.0607 -8.2951 -1.2986 C 0 0 0 0 0 0 -0.0995 -6.8830 -1.3136 N 0 0 0 0 0 0 -0.7440 -6.0893 -2.1863 C 0 0 0 0 0 0 -1.3393 -6.4814 -3.1869 O 0 0 0 0 0 0 -0.7017 -4.5900 -1.8809 C 0 0 0 0 0 0 0.1694 -4.3452 -0.7753 O 0 0 0 0 0 0 0.3422 -3.0439 -0.3602 C 0 0 0 0 0 0 1.2241 -2.8344 0.7212 C 0 0 0 0 0 0 1.4652 -1.5365 1.2138 C 0 0 0 0 0 0 0.8186 -0.4375 0.6201 C 0 0 0 0 0 0 -0.0682 -0.6271 -0.4559 C 0 0 0 0 0 0 -0.3061 -1.9265 -0.9473 C 0 0 0 0 0 0 1.1433 1.2160 1.2266 S 0 0 0 0 0 0 0.0902 2.1216 0.7456 O 0 0 0 0 0 0 1.4788 1.1229 2.6537 O 0 0 0 0 0 0 2.5963 1.6331 0.4125 N 0 0 2 0 0 0 2.6073 1.8458 -1.0354 C 0 0 0 0 0 0 3.2705 0.6519 -1.7500 C 0 0 0 0 0 0 3.3476 0.8888 -3.2665 C 0 0 0 0 0 0 4.0768 2.2032 -3.5904 C 0 0 0 0 0 0 3.4194 3.3946 -2.8745 C 0 0 0 0 0 0 3.3381 3.1611 -1.3573 C 0 0 0 0 0 0 0.7838 -13.0814 -1.0100 Br 0 0 0 0 0 0 1.5957 -8.1697 0.2313 H 0 0 0 0 0 0 1.9570 -10.6144 0.3669 H 0 0 0 0 0 0 -1.0511 -11.2479 -2.6406 H 0 0 0 0 0 0 -1.4419 -8.8297 -2.7956 H 0 0 0 0 0 0 0.3667 -6.3628 -0.5841 H 0 0 0 0 0 0 -1.7156 -4.2558 -1.6556 H 0 0 0 0 0 0 -0.3521 -4.0646 -2.7710 H 0 0 0 0 0 0 1.7197 -3.6778 1.1795 H 0 0 0 0 0 0 2.1371 -1.3765 2.0446 H 0 0 0 0 0 0 -0.5590 0.2279 -0.8987 H 0 0 0 0 0 0 -0.9924 -2.0349 -1.7736 H 0 0 0 0 0 0 3.4001 1.1375 0.7908 H 0 0 0 0 0 0 1.5765 1.9397 -1.3833 H 0 0 0 0 0 0 4.2779 0.4958 -1.3613 H 0 0 0 0 0 0 2.7180 -0.2679 -1.5565 H 0 0 0 0 0 0 2.3399 0.9175 -3.6835 H 0 0 0 0 0 0 3.8561 0.0530 -3.7485 H 0 0 0 0 0 0 4.0792 2.3723 -4.6681 H 0 0 0 0 0 0 5.1228 2.1270 -3.2896 H 0 0 0 0 0 0 2.4160 3.5535 -3.2722 H 0 0 0 0 0 0 3.9786 4.3082 -3.0795 H 0 0 0 0 0 0 2.8226 3.9984 -0.8838 H 0 0 0 0 0 0 4.3453 3.1434 -0.9387 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01139953 > -4.11323 > 8.23578e-05 > 1 > 21_S_18_22_40 $$$$ ZINC01141534 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.9984 -2.7787 0.6924 C 0 0 0 0 0 0 1.1965 -1.4693 1.1735 C 0 0 0 0 0 0 0.5956 -0.3865 0.5063 C 0 0 0 0 0 0 -0.2033 -0.6036 -0.6317 C 0 0 0 0 0 0 -0.3990 -1.9146 -1.1107 C 0 0 0 0 0 0 0.2043 -3.0156 -0.4494 C 0 0 0 0 0 0 0.0691 -4.3263 -0.8474 O 0 0 0 0 0 0 -0.7347 -4.6055 -1.9942 C 0 0 0 0 0 0 -0.7534 -6.1134 -2.2581 C 0 0 0 0 0 0 -1.3450 -6.5443 -3.2447 O 0 0 0 0 0 0 -0.1003 -6.8741 -1.3656 N 0 0 0 0 0 0 0.0858 -8.2800 -1.3053 C 0 0 0 0 0 0 -0.4925 -9.2101 -2.2041 C 0 0 0 0 0 0 -0.2430 -10.5882 -2.0501 C 0 0 0 0 0 0 0.5787 -11.0465 -1.0038 C 0 0 0 0 0 0 1.1528 -10.1273 -0.1071 C 0 0 0 0 0 0 0.9054 -8.7507 -0.2588 C 0 0 0 0 0 0 1.4586 -7.8661 0.6067 F 0 0 0 0 0 0 0.9321 -13.0224 -0.7892 Br 0 0 0 0 0 0 0.8700 1.2813 1.0980 S 0 0 0 0 0 0 -0.1244 2.1783 0.4921 O 0 0 0 0 0 0 1.0635 1.2256 2.5531 O 0 0 0 0 0 0 2.3988 1.6700 0.4197 N 0 0 2 0 0 0 2.5527 1.8410 -1.0256 C 0 0 0 0 0 0 3.2700 0.6222 -1.6388 C 0 0 0 0 0 0 3.4974 0.8153 -3.1464 C 0 0 0 0 0 0 4.2682 2.1143 -3.4335 C 0 0 0 0 0 0 3.5561 3.3306 -2.8187 C 0 0 0 0 0 0 3.3248 3.1411 -1.3109 C 0 0 0 0 0 0 1.4584 -3.6105 1.2063 H 0 0 0 0 0 0 1.8007 -1.2883 2.0508 H 0 0 0 0 0 0 -0.6593 0.2392 -1.1312 H 0 0 0 0 0 0 -1.0173 -2.0450 -1.9859 H 0 0 0 0 0 0 -1.7607 -4.2690 -1.8380 H 0 0 0 0 0 0 -0.3347 -4.1042 -2.8769 H 0 0 0 0 0 0 0.3448 -6.3460 -0.6255 H 0 0 0 0 0 0 -1.1304 -8.8976 -3.0164 H 0 0 0 0 0 0 -0.6837 -11.2973 -2.7360 H 0 0 0 0 0 0 1.7823 -10.4776 0.6967 H 0 0 0 0 0 0 3.1573 1.1796 0.8877 H 0 0 0 0 0 0 1.5616 1.9325 -1.4748 H 0 0 0 0 0 0 4.2329 0.4693 -1.1490 H 0 0 0 0 0 0 2.6916 -0.2875 -1.4753 H 0 0 0 0 0 0 2.5355 0.8396 -3.6606 H 0 0 0 0 0 0 4.0419 -0.0378 -3.5529 H 0 0 0 0 0 0 4.3776 2.2527 -4.5100 H 0 0 0 0 0 0 5.2789 2.0390 -3.0296 H 0 0 0 0 0 0 2.5979 3.4854 -3.3169 H 0 0 0 0 0 0 4.1419 4.2338 -2.9933 H 0 0 0 0 0 0 2.7742 3.9954 -0.9133 H 0 0 0 0 0 0 4.2861 3.1278 -0.7955 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01141534 > -13.0792 > 5.41043e-05 > 1 > 23_S_20_24_40 $$$$ ZINC01143260 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.3566 4.5580 1.0958 C 0 0 0 0 0 0 -0.0107 4.4007 0.7497 O 0 0 0 0 0 0 -0.5303 3.1240 0.6758 C 0 0 0 0 0 0 0.2332 1.9523 0.9112 C 0 0 0 0 0 0 -0.3606 0.6786 0.8214 C 0 0 0 0 0 0 -1.7231 0.5560 0.4961 C 0 0 0 0 0 0 -2.4912 1.7100 0.2598 C 0 0 0 0 0 0 -1.9031 2.9911 0.3465 C 0 0 0 0 0 0 -2.6653 4.0890 0.1166 N 0 0 0 0 0 0 -2.8236 4.5165 -1.2121 C 0 0 0 0 0 0 -3.5720 5.6038 -1.4905 C 0 0 0 0 0 0 -4.2279 6.3564 -0.4235 C 0 0 0 0 0 0 -4.9069 7.3500 -0.6719 O 0 0 0 0 0 0 -4.0499 5.8987 0.8811 N 0 0 0 0 0 0 -3.3226 4.8464 1.1108 C 0 0 0 0 0 0 -3.0572 4.1957 2.7996 S 0 0 0 0 0 0 -3.9953 5.3967 3.7986 C 0 0 0 0 0 0 -3.8804 5.1827 5.3075 C 0 0 0 0 0 0 -4.7830 5.5830 6.0386 O 0 0 0 0 0 0 -2.7701 4.5597 5.7434 N 0 0 0 0 0 0 -2.3797 4.2186 7.0660 C 0 0 0 0 0 0 -1.3775 3.2345 7.2090 C 0 0 0 0 0 0 -0.9264 2.8549 8.4881 C 0 0 0 0 0 0 -1.4679 3.4621 9.6355 C 0 0 0 0 0 0 -2.4584 4.4518 9.5037 C 0 0 0 0 0 0 -2.9119 4.8335 8.2259 C 0 0 0 0 0 0 -0.8178 2.9175 11.4673 Br 0 0 0 0 0 0 -2.2333 3.8652 -2.2857 N 0 0 0 0 0 0 1.5667 4.1517 2.0860 H 0 0 0 0 0 0 2.0108 4.0850 0.3623 H 0 0 0 0 0 0 1.6005 5.6201 1.1176 H 0 0 0 0 0 0 1.2808 2.0024 1.1640 H 0 0 0 0 0 0 0.2314 -0.2068 1.0041 H 0 0 0 0 0 0 -2.1805 -0.4208 0.4288 H 0 0 0 0 0 0 -3.5384 1.6170 0.0099 H 0 0 0 0 0 0 -3.7034 5.9436 -2.5072 H 0 0 0 0 0 0 -3.6469 6.4044 3.5711 H 0 0 0 0 0 0 -5.0464 5.3511 3.5113 H 0 0 0 0 0 0 -2.1685 4.2327 5.0020 H 0 0 0 0 0 0 -0.9501 2.7557 6.3400 H 0 0 0 0 0 0 -0.1641 2.0974 8.5939 H 0 0 0 0 0 0 -2.8694 4.9208 10.3854 H 0 0 0 0 0 0 -3.6644 5.6053 8.1622 H 0 0 0 0 0 0 -1.5468 3.1414 -2.1234 H 0 0 0 0 0 0 -2.2234 4.2707 -3.2100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01143260 > 24.1091 > 0.000148537 > 1 $$$$ ZINC01143716 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.7078 4.1671 -1.2082 C 0 0 0 0 0 0 0.5538 3.3891 -0.9912 C 0 0 0 0 0 0 0.5154 2.4349 0.0490 C 0 0 0 0 0 0 1.6520 2.2813 0.8819 C 0 0 0 0 0 0 2.8048 3.0602 0.6640 C 0 0 0 0 0 0 2.8343 4.0013 -0.3811 C 0 0 0 0 0 0 4.4189 2.8335 1.8557 Br 0 0 0 0 0 0 -0.6916 1.6986 0.2071 N 0 0 0 0 0 0 -0.9489 0.5990 0.9359 C 0 0 0 0 0 0 -0.1248 0.0067 1.6279 O 0 0 0 0 0 0 -2.3838 0.0709 0.8641 C 0 0 0 0 0 0 -3.1180 0.7974 -0.1230 O 0 0 0 0 0 0 -4.4328 0.4511 -0.3399 C 0 0 0 0 0 0 -5.1183 -0.5654 0.3746 C 0 0 0 0 0 0 -6.4673 -0.8526 0.0843 C 0 0 0 0 0 0 -7.1359 -0.1296 -0.9209 C 0 0 0 0 0 0 -6.4695 0.8832 -1.6343 C 0 0 0 0 0 0 -5.1215 1.1690 -1.3405 C 0 0 0 0 0 0 -8.8413 -0.5131 -1.3100 S 0 0 0 0 0 0 -9.4272 -1.2827 -0.2032 O 0 0 0 0 0 0 -9.4820 0.7083 -1.8155 O 0 0 0 0 0 0 -8.6883 -1.5723 -2.6528 N 0 0 2 0 0 0 -8.1184 -2.9102 -2.4883 C 0 0 0 0 0 0 -6.6905 -2.9621 -3.0663 C 0 0 0 0 0 0 -6.1018 -4.3776 -2.9589 C 0 0 0 0 0 0 -7.0123 -5.4144 -3.6373 C 0 0 0 0 0 0 -8.4385 -5.3607 -3.0652 C 0 0 0 0 0 0 -9.0307 -3.9460 -3.1685 C 0 0 0 0 0 0 1.7296 4.8919 -2.0090 H 0 0 0 0 0 0 -0.3010 3.5311 -1.6370 H 0 0 0 0 0 0 1.6688 1.5788 1.7008 H 0 0 0 0 0 0 3.7222 4.5953 -0.5419 H 0 0 0 0 0 0 -1.4888 2.0057 -0.3318 H 0 0 0 0 0 0 -2.3506 -0.9911 0.6160 H 0 0 0 0 0 0 -2.8418 0.1841 1.8478 H 0 0 0 0 0 0 -4.6368 -1.1396 1.1518 H 0 0 0 0 0 0 -6.9949 -1.6254 0.6250 H 0 0 0 0 0 0 -6.9982 1.4357 -2.3976 H 0 0 0 0 0 0 -4.6116 1.9485 -1.8876 H 0 0 0 0 0 0 -8.4133 -1.0776 -3.4980 H 0 0 0 0 0 0 -8.0787 -3.1453 -1.4227 H 0 0 0 0 0 0 -6.6997 -2.6577 -4.1140 H 0 0 0 0 0 0 -6.0386 -2.2602 -2.5457 H 0 0 0 0 0 0 -5.9694 -4.6394 -1.9081 H 0 0 0 0 0 0 -5.1090 -4.4032 -3.4096 H 0 0 0 0 0 0 -6.5978 -6.4153 -3.5089 H 0 0 0 0 0 0 -7.0418 -5.2303 -4.7123 H 0 0 0 0 0 0 -8.4269 -5.6747 -2.0205 H 0 0 0 0 0 0 -9.0788 -6.0699 -3.5913 H 0 0 0 0 0 0 -10.0208 -3.9276 -2.7098 H 0 0 0 0 0 0 -9.1734 -3.6884 -4.2189 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01143716 > 1.14639 > 0.000137792 > 1 > 22_S_19_23_40 $$$$ ZINC01146873 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.0148 3.5632 -2.6787 C 0 0 0 0 0 0 -0.9648 3.5629 -1.4729 C 0 0 0 0 0 0 -2.1019 4.5810 -1.6269 C 0 0 0 0 0 0 -1.5336 2.2263 -1.2819 N 0 0 2 0 0 0 -0.8402 1.1766 -0.1131 S 0 0 0 0 0 0 -1.5282 -0.1133 -0.2502 O 0 0 0 0 0 0 0.6197 1.2778 -0.2513 O 0 0 0 0 0 0 -1.3278 1.9330 1.4355 C 0 0 0 0 0 0 -0.3569 2.2542 2.4020 C 0 0 0 0 0 0 -0.7471 2.8705 3.6084 C 0 0 0 0 0 0 -2.1127 3.1718 3.8503 C 0 0 0 0 0 0 -3.0708 2.8468 2.8668 C 0 0 0 0 0 0 -2.6837 2.2309 1.6602 C 0 0 0 0 0 0 -2.5817 3.7716 4.9975 O 0 0 0 0 0 0 -1.6365 4.1228 6.0096 C 0 0 0 0 0 0 -2.3593 4.7750 7.1909 C 0 0 0 0 0 0 -1.6981 5.2327 8.1200 O 0 0 0 0 0 0 -3.7009 4.8025 7.1126 N 0 0 0 0 0 0 -4.6670 5.3262 8.0141 C 0 0 0 0 0 0 -5.9948 5.4264 7.5447 C 0 0 0 0 0 0 -7.0136 5.9256 8.3792 C 0 0 0 0 0 0 -6.7148 6.3248 9.6945 C 0 0 0 0 0 0 -5.3969 6.2217 10.1752 C 0 0 0 0 0 0 -4.3761 5.7229 9.3428 C 0 0 0 0 0 0 -8.2628 7.0827 10.9617 I 0 0 0 0 0 0 0.7973 2.8472 -2.5423 H 0 0 0 0 0 0 -0.5336 3.3085 -3.6034 H 0 0 0 0 0 0 0.4409 4.5445 -2.8160 H 0 0 0 0 0 0 -0.3908 3.8292 -0.5830 H 0 0 0 0 0 0 -2.7521 4.5798 -0.7512 H 0 0 0 0 0 0 -1.7099 5.5923 -1.7406 H 0 0 0 0 0 0 -2.7191 4.3652 -2.4998 H 0 0 0 0 0 0 -1.6425 1.7133 -2.1549 H 0 0 0 0 0 0 0.6818 2.0252 2.2119 H 0 0 0 0 0 0 0.0233 3.1004 4.3288 H 0 0 0 0 0 0 -4.1133 3.0717 3.0384 H 0 0 0 0 0 0 -3.4131 1.9824 0.9030 H 0 0 0 0 0 0 -1.1121 3.2376 6.3726 H 0 0 0 0 0 0 -0.9004 4.8285 5.6215 H 0 0 0 0 0 0 -4.0485 4.4120 6.2485 H 0 0 0 0 0 0 -6.2455 5.1254 6.5381 H 0 0 0 0 0 0 -8.0264 6.0032 8.0124 H 0 0 0 0 0 0 -5.1676 6.5242 11.1864 H 0 0 0 0 0 0 -3.3802 5.6507 9.7526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01146873 > -6.40825 > 9.97201e-05 > 1 > 4_R_5_2_33 $$$$ ZINC01183270 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.4628 4.7393 -1.7793 C 0 0 0 0 0 0 -2.5634 3.8303 -1.2503 C 0 0 0 0 0 0 -3.7094 3.9605 -1.6749 O 0 0 0 0 0 0 -2.1850 2.9127 -0.3436 N 0 0 0 0 0 0 -2.9883 1.9421 0.3136 C 0 0 0 0 0 0 -2.3569 0.7727 0.7875 C 0 0 0 0 0 0 -3.1028 -0.2190 1.4533 C 0 0 0 0 0 0 -4.4863 -0.0479 1.6511 C 0 0 0 0 0 0 -5.1297 1.1206 1.1921 C 0 0 0 0 0 0 -4.3728 2.1186 0.5433 C 0 0 0 0 0 0 -6.5670 1.2917 1.3941 C 0 0 0 0 0 0 -7.1543 0.9991 2.5596 N 0 0 0 0 0 0 -8.4873 1.2927 2.4005 N 0 0 0 0 0 0 -8.6076 1.7309 1.1479 C 0 0 0 0 0 0 -7.4458 1.7372 0.4659 N 0 0 0 0 0 0 -7.2138 2.1221 -0.9190 C 0 0 0 0 0 0 -10.1257 2.2567 0.4162 S 0 0 0 0 0 0 -11.2314 2.0546 1.8584 C 0 0 0 0 0 0 -12.6897 2.4423 1.6100 C 0 0 0 0 0 0 -13.4823 2.4036 2.5471 O 0 0 0 0 0 0 -13.0080 2.8157 0.3578 N 0 0 0 0 0 0 -14.2532 3.2318 -0.1863 C 0 0 0 0 0 0 -14.2244 3.8595 -1.4507 C 0 0 0 0 0 0 -15.4176 4.2891 -2.0633 C 0 0 0 0 0 0 -16.6521 4.0887 -1.4197 C 0 0 0 0 0 0 -16.6934 3.4557 -0.1646 C 0 0 0 0 0 0 -15.5018 3.0249 0.4507 C 0 0 0 0 0 0 -18.3612 4.7038 -2.3004 Br 0 0 0 0 0 0 -0.7051 4.1584 -2.3050 H 0 0 0 0 0 0 -1.8762 5.4678 -2.4776 H 0 0 0 0 0 0 -0.9887 5.2843 -0.9630 H 0 0 0 0 0 0 -1.1966 2.8668 -0.1546 H 0 0 0 0 0 0 -1.2978 0.6200 0.6385 H 0 0 0 0 0 0 -2.6150 -1.1142 1.8111 H 0 0 0 0 0 0 -5.0583 -0.8112 2.1606 H 0 0 0 0 0 0 -4.8710 3.0240 0.2316 H 0 0 0 0 0 0 -8.0825 1.8826 -1.5318 H 0 0 0 0 0 0 -7.0218 3.1939 -0.9759 H 0 0 0 0 0 0 -6.3581 1.5832 -1.3262 H 0 0 0 0 0 0 -11.2084 1.0149 2.1871 H 0 0 0 0 0 0 -10.8561 2.6586 2.6855 H 0 0 0 0 0 0 -12.2138 2.8362 -0.2659 H 0 0 0 0 0 0 -13.2865 4.0231 -1.9612 H 0 0 0 0 0 0 -15.3904 4.7732 -3.0282 H 0 0 0 0 0 0 -17.6424 3.2982 0.3261 H 0 0 0 0 0 0 -15.5754 2.5330 1.4088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01183270 > -16.2134 > 0.00017031 > 1 $$$$ ZINC01185015 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.4695 -0.4681 -1.9021 C 0 0 0 0 0 0 -9.5791 0.8637 -1.1410 C 0 0 0 0 0 0 -8.2551 1.4484 -0.8596 N 0 0 0 0 0 0 -7.5900 1.2232 0.2803 C 0 0 0 0 0 0 -7.9444 0.5141 1.2215 O 0 0 0 0 0 0 -6.2887 1.9921 0.2573 C 0 0 2 0 0 0 -6.3745 2.8066 0.9783 H 0 0 0 0 0 0 -6.3810 2.5141 -1.1071 N 0 0 0 0 0 0 -7.5722 2.2616 -1.7122 C 0 0 0 0 0 0 -8.0609 2.8515 -3.2007 S 0 0 0 0 0 0 -5.3515 3.3431 -1.6335 N 0 0 0 0 0 0 -4.3619 2.8376 -2.3839 C 0 0 0 0 0 0 -4.2928 1.6477 -2.6929 O 0 0 0 0 0 0 -3.2891 3.8036 -2.7883 C 0 0 0 0 0 0 -2.8163 4.7796 -1.8791 C 0 0 0 0 0 0 -1.7470 5.6245 -2.2353 C 0 0 0 0 0 0 -1.1407 5.5002 -3.4992 C 0 0 0 0 0 0 -1.6063 4.5325 -4.4095 C 0 0 0 0 0 0 -2.6722 3.6822 -4.0525 C 0 0 0 0 0 0 0.1832 6.5202 -3.9235 Cl 0 0 0 0 0 0 -5.0479 1.1064 0.5414 C 0 0 0 0 0 0 -3.7809 1.9284 0.7636 C 0 0 0 0 0 0 -3.8539 2.9789 1.3971 O 0 0 0 0 0 0 -2.6636 1.4678 0.1758 N 0 0 0 0 0 0 -1.4367 2.1549 -0.0287 C 0 0 0 0 0 0 -0.6894 1.8098 -1.1731 C 0 0 0 0 0 0 0.5134 2.4785 -1.4630 C 0 0 0 0 0 0 0.9848 3.4918 -0.6079 C 0 0 0 0 0 0 0.2573 3.8395 0.5569 C 0 0 0 0 0 0 -0.9436 3.1574 0.8406 C 0 0 0 0 0 0 0.6436 4.8184 1.4462 O 0 0 0 0 0 0 1.8138 5.5671 1.1520 C 0 0 0 0 0 0 -10.4583 -0.8889 -2.0873 H 0 0 0 0 0 0 -8.9835 -0.3376 -2.8698 H 0 0 0 0 0 0 -8.8999 -1.2051 -1.3349 H 0 0 0 0 0 0 -10.1149 0.6942 -0.2049 H 0 0 0 0 0 0 -10.2073 1.5609 -1.6971 H 0 0 0 0 0 0 -5.4708 4.3197 -1.4117 H 0 0 0 0 0 0 -3.2349 4.8606 -0.8853 H 0 0 0 0 0 0 -1.3753 6.3535 -1.5298 H 0 0 0 0 0 0 -1.1354 4.4340 -5.3767 H 0 0 0 0 0 0 -3.0101 2.9245 -4.7462 H 0 0 0 0 0 0 -4.9090 0.3826 -0.2630 H 0 0 0 0 0 0 -5.2120 0.5289 1.4522 H 0 0 0 0 0 0 -2.7749 0.6215 -0.3623 H 0 0 0 0 0 0 -1.0453 1.0506 -1.8552 H 0 0 0 0 0 0 1.0719 2.2212 -2.3510 H 0 0 0 0 0 0 1.9075 3.9869 -0.8687 H 0 0 0 0 0 0 -1.4818 3.4305 1.7360 H 0 0 0 0 0 0 2.6989 4.9300 1.1285 H 0 0 0 0 0 0 1.7215 6.0948 0.2016 H 0 0 0 0 0 0 1.9673 6.3148 1.9301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01185015 > 6_R_8_4_21_7 > -0.470347 > 8.96926e-05 > 1 > 6_R_8_4_21_7 $$$$ ZINC01250676 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.6245 3.5771 -2.4245 C 0 0 0 0 0 0 -1.1223 2.9586 -1.1274 C 0 0 0 0 0 0 -0.1597 2.0151 -0.9775 C 0 0 0 0 0 0 0.2456 1.4743 0.4106 C 0 0 1 0 0 0 0.1101 -0.0428 0.4759 C 0 0 0 0 0 0 -1.0568 -0.8183 0.3449 C 0 0 0 0 0 0 -0.9356 -2.2225 0.4387 C 0 0 0 0 0 0 0.3267 -2.8263 0.6588 C 0 0 0 0 0 0 1.4920 -2.0374 0.7897 C 0 0 0 0 0 0 1.3446 -0.6441 0.6922 C 0 0 0 0 0 0 2.3217 0.3451 0.7880 N 0 0 0 0 0 0 1.7792 1.5596 0.6466 C 0 0 0 0 0 0 2.4023 2.6175 0.6886 O 0 0 0 0 0 0 -2.5794 -3.3799 0.2575 Br 0 0 0 0 0 0 -0.5712 2.1800 1.5215 C 0 0 0 0 0 0 -1.5159 3.1157 1.2213 C 0 0 0 0 0 0 -1.8238 3.4637 -0.0657 O 0 0 0 0 0 0 -2.3150 3.8231 2.1010 N 0 0 0 0 0 0 -0.1877 1.8578 2.9445 C 0 0 0 0 0 0 0.2659 0.7724 3.3119 O 0 0 0 0 0 0 -0.3769 2.8808 3.8077 O 0 0 0 0 0 0 -0.0095 2.7191 5.1676 C 0 0 0 0 0 0 0.6533 1.5596 -2.1481 C 0 0 0 0 0 0 0.9840 0.3899 -2.3481 O 0 0 0 0 0 0 1.0091 2.5678 -2.9593 O 0 0 0 0 0 0 1.8133 2.3051 -4.0961 C 0 0 0 0 0 0 2.1068 3.5680 -4.8826 C 0 0 0 0 0 0 2.0401 3.5551 -6.2914 C 0 0 0 0 0 0 2.3264 4.7239 -7.0243 C 0 0 0 0 0 0 2.6852 5.9079 -6.3510 C 0 0 0 0 0 0 2.7599 5.9227 -4.9447 C 0 0 0 0 0 0 2.4740 4.7541 -4.2120 C 0 0 0 0 0 0 -1.7383 2.8241 -3.2047 H 0 0 0 0 0 0 -2.5970 4.0466 -2.2743 H 0 0 0 0 0 0 -0.9338 4.3447 -2.7749 H 0 0 0 0 0 0 -2.0189 -0.3574 0.1771 H 0 0 0 0 0 0 0.3947 -3.9016 0.7271 H 0 0 0 0 0 0 2.4560 -2.4938 0.9587 H 0 0 0 0 0 0 3.2980 0.1624 0.9533 H 0 0 0 0 0 0 -2.8478 4.6117 1.7628 H 0 0 0 0 0 0 -2.0399 3.8759 3.0741 H 0 0 0 0 0 0 -0.5703 1.9043 5.6275 H 0 0 0 0 0 0 1.0558 2.5025 5.2581 H 0 0 0 0 0 0 -0.2194 3.6336 5.7220 H 0 0 0 0 0 0 2.7588 1.8594 -3.7834 H 0 0 0 0 0 0 1.3095 1.5831 -4.7405 H 0 0 0 0 0 0 1.7674 2.6496 -6.8139 H 0 0 0 0 0 0 2.2715 4.7122 -8.1034 H 0 0 0 0 0 0 2.9048 6.8043 -6.9131 H 0 0 0 0 0 0 3.0372 6.8296 -4.4268 H 0 0 0 0 0 0 2.5335 4.7680 -3.1326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01250676 > 4_S_12_3_15_5 > 23.9967 > 6.6355e-05 > 1 > 4_S_12_3_15_5 $$$$ ZINC01250677 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.3971 0.5991 2.3327 C 0 0 0 0 0 0 4.3687 0.5875 1.2116 C 0 0 0 0 0 0 3.0294 0.4393 1.3360 C 0 0 0 0 0 0 2.0907 0.3935 0.1082 C 0 0 2 0 0 0 1.0268 1.4835 0.1772 C 0 0 0 0 0 0 1.2088 2.8788 0.1856 C 0 0 0 0 0 0 0.0610 3.6982 0.2680 C 0 0 0 0 0 0 -1.2329 3.1261 0.3389 C 0 0 0 0 0 0 -1.4036 1.7236 0.3281 C 0 0 0 0 0 0 -0.2470 0.9317 0.2467 C 0 0 0 0 0 0 -0.1430 -0.4570 0.2257 N 0 0 0 0 0 0 1.1368 -0.8343 0.1360 C 0 0 0 0 0 0 1.5240 -1.9986 0.0857 O 0 0 0 0 0 0 0.2677 5.7057 0.2920 Br 0 0 0 0 0 0 2.9201 0.4883 -1.1967 C 0 0 0 0 0 0 4.2731 0.6545 -1.1694 C 0 0 0 0 0 0 4.9768 0.7709 -0.0011 O 0 0 0 0 0 0 5.1328 0.7605 -2.2476 N 0 0 0 0 0 0 2.1671 0.2842 -2.4867 C 0 0 0 0 0 0 0.9925 0.6137 -2.6628 O 0 0 0 0 0 0 2.8978 -0.3075 -3.4577 O 0 0 0 0 0 0 2.2879 -0.6031 -4.7029 C 0 0 0 0 0 0 2.4669 0.0987 2.6760 C 0 0 0 0 0 0 2.9227 -0.7813 3.4082 O 0 0 0 0 0 0 1.3758 0.8239 2.9797 O 0 0 0 0 0 0 0.5620 0.4775 4.0904 C 0 0 0 0 0 0 -0.6150 -0.3802 3.6653 C 0 0 0 0 0 0 -1.8831 0.2046 3.4690 C 0 0 0 0 0 0 -2.9678 -0.5855 3.0400 C 0 0 0 0 0 0 -2.7868 -1.9625 2.8051 C 0 0 0 0 0 0 -1.5218 -2.5497 3.0020 C 0 0 0 0 0 0 -0.4385 -1.7604 3.4342 C 0 0 0 0 0 0 6.3648 0.9425 1.9661 H 0 0 0 0 0 0 5.0900 1.2644 3.1400 H 0 0 0 0 0 0 5.5285 -0.4044 2.7388 H 0 0 0 0 0 0 2.1958 3.3142 0.1323 H 0 0 0 0 0 0 -2.0954 3.7727 0.4000 H 0 0 0 0 0 0 -2.3870 1.2803 0.3825 H 0 0 0 0 0 0 -0.9281 -1.0853 0.2921 H 0 0 0 0 0 0 4.8195 0.4254 -3.1503 H 0 0 0 0 0 0 6.1282 0.6921 -2.0905 H 0 0 0 0 0 0 1.4429 -1.2800 -4.5694 H 0 0 0 0 0 0 1.9312 0.3071 -5.1868 H 0 0 0 0 0 0 3.0073 -1.0831 -5.3660 H 0 0 0 0 0 0 1.1272 -0.0308 4.8731 H 0 0 0 0 0 0 0.1859 1.3987 4.5356 H 0 0 0 0 0 0 -2.0223 1.2631 3.6362 H 0 0 0 0 0 0 -3.9386 -0.1350 2.8905 H 0 0 0 0 0 0 -3.6183 -2.5699 2.4770 H 0 0 0 0 0 0 -1.3786 -3.6056 2.8206 H 0 0 0 0 0 0 0.5344 -2.2122 3.5725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01250677 > 4_R_12_3_15_5 > 23.0027 > 8.70589e-05 > 1 > 4_R_12_3_15_5 $$$$ ZINC01254735 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.2715 -4.3276 3.0958 C 0 0 0 0 0 0 1.5178 -4.0276 1.7977 C 0 0 0 0 0 0 1.4963 -2.6258 1.5876 O 0 0 0 0 0 0 0.8799 -2.1247 0.4926 C 0 0 0 0 0 0 0.3630 -2.8530 -0.3570 O 0 0 0 0 0 0 0.8889 -0.6185 0.4263 C 0 0 0 0 0 0 1.8742 0.1236 1.0073 C 0 0 0 0 0 0 1.8579 1.4922 1.0144 O 0 0 0 0 0 0 0.7736 2.1887 0.5526 C 0 0 0 0 0 0 -0.2642 1.5843 -0.0711 C 0 0 0 0 0 0 -0.3369 0.0496 -0.2449 C 0 0 1 0 0 0 -0.4554 -0.3420 -1.7137 C 0 0 0 0 0 0 0.4630 -0.1088 -2.7540 C 0 0 0 0 0 0 0.1269 -0.5584 -4.0503 C 0 0 0 0 0 0 -1.0999 -1.2248 -4.2897 C 0 0 0 0 0 0 -2.0138 -1.4549 -3.2369 C 0 0 0 0 0 0 -1.6566 -0.9972 -1.9585 C 0 0 0 0 0 0 -2.3739 -1.0919 -0.7685 N 0 0 0 0 0 0 -1.6924 -0.5383 0.2401 C 0 0 0 0 0 0 -2.0781 -0.4890 1.4050 O 0 0 0 0 0 0 1.4057 -0.2414 -5.5793 Br 0 0 0 0 0 0 -1.4689 2.3977 -0.4104 C 0 0 0 0 0 0 -2.0168 3.1734 0.3747 O 0 0 0 0 0 0 -1.9240 2.1569 -1.6529 O 0 0 0 0 0 0 -3.1915 2.6445 -2.0672 C 0 0 0 0 0 0 -4.2702 1.5914 -1.8965 C 0 0 0 0 0 0 -4.6888 0.8212 -3.0011 C 0 0 0 0 0 0 -5.6652 -0.1810 -2.8354 C 0 0 0 0 0 0 -6.2246 -0.4161 -1.5643 C 0 0 0 0 0 0 -5.8097 0.3529 -0.4596 C 0 0 0 0 0 0 -4.8362 1.3569 -0.6261 C 0 0 0 0 0 0 0.9367 3.6760 0.8277 C 0 0 0 0 0 0 3.0186 -0.3355 1.6340 N 0 0 0 0 0 0 3.3005 -3.9715 3.0449 H 0 0 0 0 0 0 1.7890 -3.8482 3.9480 H 0 0 0 0 0 0 2.2984 -5.4003 3.2876 H 0 0 0 0 0 0 0.4969 -4.4079 1.8578 H 0 0 0 0 0 0 2.0043 -4.5224 0.9557 H 0 0 0 0 0 0 1.3979 0.4000 -2.5707 H 0 0 0 0 0 0 -1.3344 -1.5605 -5.2888 H 0 0 0 0 0 0 -2.9513 -1.9618 -3.4120 H 0 0 0 0 0 0 -3.2906 -1.5032 -0.6904 H 0 0 0 0 0 0 -3.4760 3.5553 -1.5379 H 0 0 0 0 0 0 -3.1233 2.9135 -3.1213 H 0 0 0 0 0 0 -4.2526 0.9905 -3.9751 H 0 0 0 0 0 0 -5.9844 -0.7697 -3.6834 H 0 0 0 0 0 0 -6.9743 -1.1839 -1.4361 H 0 0 0 0 0 0 -6.2351 0.1737 0.5178 H 0 0 0 0 0 0 -4.5111 1.9371 0.2268 H 0 0 0 0 0 0 0.2551 3.9938 1.6174 H 0 0 0 0 0 0 1.9534 3.9000 1.1513 H 0 0 0 0 0 0 0.7328 4.2651 -0.0667 H 0 0 0 0 0 0 3.0389 -1.2969 1.9519 H 0 0 0 0 0 0 3.5655 0.3076 2.1885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC01254735 > 11_R_19_10_6_12 > 23.1099 > 8.08523e-05 > 1 > 11_R_19_10_6_12 $$$$ ZINC01255656 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.4102 -1.0066 -2.9278 C 0 0 0 0 0 0 4.7648 0.2063 -2.2355 C 0 0 0 0 0 0 5.1728 0.4583 -0.7548 C 0 0 1 0 0 0 4.3571 1.6830 -0.2544 C 0 0 0 0 0 0 2.9146 1.3738 0.0888 C 0 0 0 0 0 0 1.9243 2.3660 -0.0694 C 0 0 0 0 0 0 0.5844 2.0842 0.2546 C 0 0 0 0 0 0 0.2347 0.8099 0.7368 C 0 0 0 0 0 0 1.2252 -0.1786 0.8954 C 0 0 0 0 0 0 2.5766 0.0948 0.5776 C 0 0 0 0 0 0 3.6301 -0.9313 0.7211 C 0 0 0 0 0 0 4.8457 -0.7945 0.1105 C 0 0 0 0 0 0 5.8612 -1.8440 0.3713 C 0 0 0 0 0 0 6.9837 -1.9157 -0.1235 O 0 0 0 0 0 0 5.4902 -2.8193 1.2184 N 0 0 0 0 0 0 6.1771 -3.5303 1.4048 H 0 0 0 0 0 0 4.2398 -2.9066 1.8053 C 0 0 0 0 0 0 3.3431 -2.0114 1.5686 N 0 0 0 0 0 0 4.1245 -4.3787 2.8514 S 0 0 0 0 0 0 2.4297 -4.1846 3.4885 C 0 0 0 0 0 0 1.9715 -5.3016 4.4247 C 0 0 0 0 0 0 1.1343 -5.0464 5.2855 O 0 0 0 0 0 0 2.5002 -6.5222 4.2189 N 0 0 0 0 0 0 2.2676 -7.7416 4.9145 C 0 0 0 0 0 0 2.7005 -8.9305 4.2876 C 0 0 0 0 0 0 2.5202 -10.1779 4.9153 C 0 0 0 0 0 0 1.9115 -10.2475 6.1808 C 0 0 0 0 0 0 1.4849 -9.0678 6.8226 C 0 0 0 0 0 0 1.6645 -7.8200 6.1952 C 0 0 0 0 0 0 0.7478 -9.1547 8.3826 Cl 0 0 0 0 0 0 1.7397 -11.4574 6.7854 O 0 0 0 0 0 0 6.6544 0.9171 -0.6927 C 0 0 0 0 0 0 5.1215 -1.9443 -2.4540 H 0 0 0 0 0 0 5.0925 -1.0640 -3.9690 H 0 0 0 0 0 0 6.4982 -0.9503 -2.9252 H 0 0 0 0 0 0 3.6820 0.0847 -2.2956 H 0 0 0 0 0 0 4.9883 1.0948 -2.8278 H 0 0 0 0 0 0 4.3975 2.4981 -0.9786 H 0 0 0 0 0 0 4.8041 2.0737 0.6612 H 0 0 0 0 0 0 2.1884 3.3463 -0.4387 H 0 0 0 0 0 0 -0.1738 2.8443 0.1330 H 0 0 0 0 0 0 -0.7930 0.5885 0.9850 H 0 0 0 0 0 0 0.9379 -1.1528 1.2619 H 0 0 0 0 0 0 2.3614 -3.2331 4.0177 H 0 0 0 0 0 0 1.7338 -4.1290 2.6510 H 0 0 0 0 0 0 3.1375 -6.5754 3.4393 H 0 0 0 0 0 0 3.1702 -8.9019 3.3151 H 0 0 0 0 0 0 2.8490 -11.0838 4.4271 H 0 0 0 0 0 0 1.3363 -6.9388 6.7245 H 0 0 0 0 0 0 1.3151 -11.3592 7.6272 H 0 0 0 0 0 0 7.0003 1.0122 0.3373 H 0 0 0 0 0 0 7.3381 0.2434 -1.2058 H 0 0 0 0 0 0 6.7865 1.8896 -1.1682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01255656 > 3_S_12_4_2_32 > -13.1389 > 0.000142194 > 1 > 3_S_12_4_2_32 $$$$ ZINC01267205 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.3880 -2.7083 9.6415 C 0 0 0 0 0 0 -1.3753 -1.9949 8.7527 C 0 0 0 0 0 0 -0.8823 -0.7925 9.0910 C 0 0 0 0 0 0 0.0960 -0.1521 8.2495 C 0 0 0 0 0 0 0.5216 -0.7521 7.1133 C 0 0 0 0 0 0 0.0361 -2.0996 6.7555 C 0 0 0 0 0 0 0.4637 -2.7040 5.7696 O 0 0 0 0 0 0 -0.9294 -2.6435 7.5660 N 0 0 0 0 0 0 -1.4478 -3.9867 7.2235 C 0 0 0 0 0 0 -0.5228 -5.1067 7.6036 C 0 0 0 0 0 0 0.3119 -5.1940 8.6908 C 0 0 0 0 0 0 1.0542 -6.4099 8.7330 C 0 0 0 0 0 0 0.7758 -7.2361 7.6769 C 0 0 0 0 0 0 -0.4045 -6.5336 6.6067 S 0 0 0 0 0 0 1.5401 -0.0782 6.1916 C 0 0 2 0 0 0 2.3747 -0.7770 6.1240 H 0 0 0 0 0 0 2.0953 1.1831 6.8282 C 0 0 0 0 0 0 1.6011 1.6814 7.9823 C 0 0 0 0 0 0 0.5717 1.0727 8.6558 O 0 0 0 0 0 0 2.0370 2.8238 8.6261 N 0 0 0 0 0 0 3.1893 1.8081 6.1518 C 0 0 0 0 0 0 4.0834 2.3534 5.6541 N 0 0 0 0 0 0 1.0129 0.2128 4.7836 C 0 0 0 0 0 0 -0.2926 0.7222 4.6175 C 0 0 0 0 0 0 -0.8099 1.0027 3.3310 C 0 0 0 0 0 0 -0.0012 0.7775 2.1962 C 0 0 0 0 0 0 1.3166 0.2848 2.3659 C 0 0 0 0 0 0 1.8358 0.0070 3.6538 C 0 0 0 0 0 0 3.1178 -0.4510 3.8762 O 0 0 0 0 0 0 4.0369 -0.4508 2.7943 C 0 0 0 0 0 0 -0.5595 1.0657 0.9668 O 0 0 0 0 0 0 0.2091 0.8294 -0.2026 C 0 0 0 0 0 0 -2.0803 1.4937 3.1098 O 0 0 0 0 0 0 -2.9264 1.7165 4.2271 C 0 0 0 0 0 0 -2.0895 -3.7357 9.8536 H 0 0 0 0 0 0 -2.4829 -2.2046 10.6042 H 0 0 0 0 0 0 -3.3748 -2.7121 9.1773 H 0 0 0 0 0 0 -1.2064 -0.2988 9.9965 H 0 0 0 0 0 0 -2.4384 -4.1774 7.6293 H 0 0 0 0 0 0 -1.6219 -4.0278 6.1463 H 0 0 0 0 0 0 0.4171 -4.4340 9.4516 H 0 0 0 0 0 0 1.7568 -6.6304 9.5240 H 0 0 0 0 0 0 1.1912 -8.2087 7.4552 H 0 0 0 0 0 0 1.6025 3.1412 9.4817 H 0 0 0 0 0 0 2.7747 3.4159 8.2646 H 0 0 0 0 0 0 -0.8888 0.8956 5.4987 H 0 0 0 0 0 0 1.9345 0.1178 1.5009 H 0 0 0 0 0 0 3.7500 -1.1726 2.0287 H 0 0 0 0 0 0 4.1271 0.5399 2.3463 H 0 0 0 0 0 0 5.0225 -0.7358 3.1620 H 0 0 0 0 0 0 0.4825 -0.2226 -0.2945 H 0 0 0 0 0 0 1.1108 1.4428 -0.2176 H 0 0 0 0 0 0 -0.3824 1.0931 -1.0792 H 0 0 0 0 0 0 -2.5067 2.4635 4.9022 H 0 0 0 0 0 0 -3.8885 2.0916 3.8787 H 0 0 0 0 0 0 -3.1125 0.7929 4.7769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01267205 > 15_S_5_17_23_16 > 59.5913 > 8.27012e-05 > 1 > 15_S_5_17_23_16 $$$$ ZINC01267647 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.6625 2.7632 -2.1645 C 0 0 0 0 0 0 -3.2035 1.9620 -0.9737 C 0 0 0 0 0 0 -3.3703 2.8152 0.2931 C 0 0 0 0 0 0 -3.7631 1.9773 1.4800 C 0 0 0 0 0 0 -2.9368 1.3663 2.4800 C 0 0 0 0 0 0 -3.8453 0.7023 3.2298 C 0 0 0 0 0 0 -5.1046 0.9042 2.7436 N 0 0 0 0 0 0 -5.0574 1.6979 1.6521 N 0 0 0 0 0 0 -5.9619 0.5157 3.1105 H 0 0 0 0 0 0 -3.5166 -0.0457 4.3063 O 0 0 0 0 0 0 -2.2199 -0.0085 4.7732 C 0 0 0 0 0 0 -1.2116 0.6378 4.1023 C 0 0 0 0 0 0 -1.4476 1.3129 2.7278 C 0 0 2 0 0 0 -0.8220 2.6794 2.5502 C 0 0 0 0 0 0 -1.0306 3.8362 3.3230 C 0 0 0 0 0 0 -0.3380 5.0115 2.9577 C 0 0 0 0 0 0 0.5368 5.0152 1.8443 C 0 0 0 0 0 0 0.7314 3.8453 1.0764 C 0 0 0 0 0 0 0.0318 2.6830 1.4550 C 0 0 0 0 0 0 0.0426 1.4110 0.8514 N 0 0 0 0 0 0 -0.7863 0.5842 1.5364 C 0 0 0 0 0 0 -1.0271 -0.5980 1.2874 O 0 0 0 0 0 0 0.8583 1.1505 -0.3437 C 0 0 0 0 0 0 0.7822 -0.2364 -0.9644 C 0 0 0 0 0 0 1.6177 -1.2709 -0.4912 C 0 0 0 0 0 0 1.5396 -2.5577 -1.0592 C 0 0 0 0 0 0 0.6279 -2.8150 -2.1001 C 0 0 0 0 0 0 -0.2070 -1.7859 -2.5740 C 0 0 0 0 0 0 -0.1313 -0.4980 -2.0081 C 0 0 0 0 0 0 0.5560 -4.0512 -2.6471 F 0 0 0 0 0 0 0.1999 0.7078 4.6155 C 0 0 0 0 0 0 1.1913 0.8310 3.8922 O 0 0 0 0 0 0 0.2998 0.6217 5.9605 O 0 0 0 0 0 0 1.5787 0.7016 6.5675 C 0 0 0 0 0 0 -2.1260 -0.7019 5.9692 N 0 0 0 0 0 0 -3.3309 3.5858 -2.4211 H 0 0 0 0 0 0 -1.6808 3.1834 -1.9442 H 0 0 0 0 0 0 -2.5636 2.1294 -3.0461 H 0 0 0 0 0 0 -2.5293 1.1304 -0.7689 H 0 0 0 0 0 0 -4.1633 1.5128 -1.2331 H 0 0 0 0 0 0 -4.1282 3.5792 0.1162 H 0 0 0 0 0 0 -2.4538 3.3633 0.4999 H 0 0 0 0 0 0 -1.7053 3.8250 4.1671 H 0 0 0 0 0 0 -0.4783 5.9158 3.5324 H 0 0 0 0 0 0 1.0598 5.9226 1.5787 H 0 0 0 0 0 0 1.3987 3.8543 0.2269 H 0 0 0 0 0 0 1.8996 1.3522 -0.0903 H 0 0 0 0 0 0 0.5858 1.8808 -1.1062 H 0 0 0 0 0 0 2.3093 -1.0857 0.3178 H 0 0 0 0 0 0 2.1724 -3.3526 -0.6945 H 0 0 0 0 0 0 -0.9085 -1.9908 -3.3686 H 0 0 0 0 0 0 -0.7834 0.2818 -2.3726 H 0 0 0 0 0 0 1.4833 0.6227 7.6503 H 0 0 0 0 0 0 2.2240 -0.1070 6.2215 H 0 0 0 0 0 0 2.0592 1.6531 6.3358 H 0 0 0 0 0 0 -2.9341 -1.1230 6.4045 H 0 0 0 0 0 0 -1.2773 -0.6799 6.5203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01267647 > 13_S_21_12_5_14 > 49.0844 > 8.44456e-05 > 1 > 13_S_21_12_5_14 $$$$ ZINC01271898 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.9718 1.6974 2.9695 C 0 0 0 0 0 0 0.2321 2.9844 2.5836 C 0 0 0 0 0 0 -0.7098 2.7902 1.3866 C 0 0 0 0 0 0 -1.3403 4.0841 0.9469 C 0 0 0 0 0 0 -0.9982 4.9427 -0.1496 C 0 0 0 0 0 0 -1.9304 5.9170 -0.0459 C 0 0 0 0 0 0 -2.7421 5.6897 1.0274 N 0 0 0 0 0 0 -2.3731 4.5518 1.6531 N 0 0 0 0 0 0 -3.5167 6.2630 1.3301 H 0 0 0 0 0 0 -2.0048 6.9675 -0.8929 O 0 0 0 0 0 0 -0.9793 7.1714 -1.7914 C 0 0 0 0 0 0 0.0294 6.2595 -1.9786 C 0 0 0 0 0 0 0.0422 4.8948 -1.2442 C 0 0 1 0 0 0 1.3834 4.4521 -0.6986 C 0 0 0 0 0 0 2.2150 5.1285 0.2125 C 0 0 0 0 0 0 3.4298 4.5123 0.5855 C 0 0 0 0 0 0 3.7922 3.2527 0.0500 C 0 0 0 0 0 0 2.9468 2.5885 -0.8665 C 0 0 0 0 0 0 1.7383 3.2167 -1.2249 C 0 0 0 0 0 0 0.7324 2.7635 -2.1001 N 0 0 0 0 0 0 -0.2634 3.6824 -2.1517 C 0 0 0 0 0 0 -1.2954 3.6143 -2.8230 O 0 0 0 0 0 0 0.8393 1.4636 -2.7804 C 0 0 0 0 0 0 -0.3981 0.9529 -3.5130 C 0 0 0 0 0 0 -0.4831 1.0765 -4.9177 C 0 0 0 0 0 0 -1.6281 0.6282 -5.6027 C 0 0 0 0 0 0 -2.6984 0.0542 -4.8911 C 0 0 0 0 0 0 -2.6199 -0.0720 -3.4911 C 0 0 0 0 0 0 -1.4763 0.3744 -2.8006 C 0 0 0 0 0 0 -1.4207 0.2001 -1.0814 Cl 0 0 0 0 0 0 0.5378 1.6228 -5.6206 F 0 0 0 0 0 0 1.1691 6.4848 -2.9326 C 0 0 0 0 0 0 1.7966 5.5773 -3.4829 O 0 0 0 0 0 0 1.4573 7.7879 -3.1459 O 0 0 0 0 0 0 2.5302 8.1276 -4.0085 C 0 0 0 0 0 0 -1.1436 8.3890 -2.4320 N 0 0 0 0 0 0 1.6266 1.8672 3.8244 H 0 0 0 0 0 0 0.2719 0.9054 3.2376 H 0 0 0 0 0 0 1.5887 1.3376 2.1452 H 0 0 0 0 0 0 0.9638 3.7569 2.3483 H 0 0 0 0 0 0 -0.3390 3.3542 3.4362 H 0 0 0 0 0 0 -1.4893 2.0739 1.6490 H 0 0 0 0 0 0 -0.1654 2.3357 0.5626 H 0 0 0 0 0 0 1.9264 6.0866 0.6206 H 0 0 0 0 0 0 4.0871 5.0060 1.2868 H 0 0 0 0 0 0 4.7254 2.7951 0.3449 H 0 0 0 0 0 0 3.2299 1.6291 -1.2739 H 0 0 0 0 0 0 1.6701 1.5294 -3.4832 H 0 0 0 0 0 0 1.1341 0.7092 -2.0513 H 0 0 0 0 0 0 -1.6818 0.7322 -6.6764 H 0 0 0 0 0 0 -3.5791 -0.2841 -5.4170 H 0 0 0 0 0 0 -3.4414 -0.5073 -2.9408 H 0 0 0 0 0 0 2.6336 9.2109 -4.0669 H 0 0 0 0 0 0 3.4701 7.7146 -3.6396 H 0 0 0 0 0 0 2.3548 7.7462 -5.0154 H 0 0 0 0 0 0 -0.4161 8.7649 -3.0271 H 0 0 0 0 0 0 -1.8968 9.0172 -2.1920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC01271898 > 13_R_21_12_5_14 > 43.9603 > 9.44731e-05 > 1 > 13_R_21_12_5_14 $$$$ ZINC01272206 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.6748 2.7269 -2.1685 C 0 0 0 0 0 0 -3.2080 1.9312 -0.9706 C 0 0 0 0 0 0 -3.3766 2.7926 0.2904 C 0 0 0 0 0 0 -3.7617 1.9609 1.4843 C 0 0 0 0 0 0 -2.9294 1.3622 2.4867 C 0 0 0 0 0 0 -3.8323 0.6980 3.2433 C 0 0 0 0 0 0 -5.0938 0.8889 2.7586 N 0 0 0 0 0 0 -5.0539 1.6749 1.6613 N 0 0 0 0 0 0 -5.9480 0.4978 3.1302 H 0 0 0 0 0 0 -3.4966 -0.0403 4.3244 O 0 0 0 0 0 0 -2.1990 0.0078 4.7879 C 0 0 0 0 0 0 -1.1962 0.6553 4.1101 C 0 0 0 0 0 0 -1.4394 1.3196 2.7315 C 0 0 2 0 0 0 -0.8226 2.6886 2.5432 C 0 0 0 0 0 0 -1.0365 3.8494 3.3085 C 0 0 0 0 0 0 -0.3518 5.0263 2.9337 C 0 0 0 0 0 0 0.5206 5.0276 1.8184 C 0 0 0 0 0 0 0.7207 3.8537 1.0581 C 0 0 0 0 0 0 0.0289 2.6898 1.4461 C 0 0 0 0 0 0 0.0461 1.4138 0.8512 N 0 0 0 0 0 0 -0.7764 0.5867 1.5437 C 0 0 0 0 0 0 -1.0107 -0.5986 1.3033 O 0 0 0 0 0 0 0.8606 1.1501 -0.3439 C 0 0 0 0 0 0 0.7899 -0.2410 -0.9556 C 0 0 0 0 0 0 1.6310 -1.2684 -0.4774 C 0 0 0 0 0 0 1.5567 -2.5595 -1.0354 C 0 0 0 0 0 0 0.6428 -2.8284 -2.0719 C 0 0 0 0 0 0 -0.1975 -1.8056 -2.5515 C 0 0 0 0 0 0 -0.1250 -0.5136 -1.9951 C 0 0 0 0 0 0 0.5538 -4.4096 -2.7556 Cl 0 0 0 0 0 0 0.2161 0.7373 4.6194 C 0 0 0 0 0 0 1.2050 0.8611 3.8929 O 0 0 0 0 0 0 0.3196 0.6613 5.9647 O 0 0 0 0 0 0 1.5993 0.7530 6.5682 C 0 0 0 0 0 0 -2.0983 -0.6767 5.9885 N 0 0 0 0 0 0 -2.5745 2.0874 -3.0458 H 0 0 0 0 0 0 -3.3484 3.5438 -2.4292 H 0 0 0 0 0 0 -1.6949 3.1543 -1.9538 H 0 0 0 0 0 0 -2.5286 1.1050 -0.7615 H 0 0 0 0 0 0 -4.1658 1.4746 -1.2243 H 0 0 0 0 0 0 -4.1394 3.5509 0.1100 H 0 0 0 0 0 0 -2.4628 3.3473 0.4911 H 0 0 0 0 0 0 -1.7093 3.8399 4.1541 H 0 0 0 0 0 0 -0.4963 5.9337 3.5024 H 0 0 0 0 0 0 1.0376 5.9363 1.5454 H 0 0 0 0 0 0 1.3861 3.8609 0.2072 H 0 0 0 0 0 0 1.9015 1.3585 -0.0940 H 0 0 0 0 0 0 0.5830 1.8742 -1.1105 H 0 0 0 0 0 0 2.3238 -1.0741 0.3286 H 0 0 0 0 0 0 2.1950 -3.3474 -0.6642 H 0 0 0 0 0 0 -0.9018 -2.0162 -3.3425 H 0 0 0 0 0 0 -0.7813 0.2611 -2.3631 H 0 0 0 0 0 0 2.2487 -0.0541 6.2264 H 0 0 0 0 0 0 2.0738 1.7057 6.3286 H 0 0 0 0 0 0 1.5070 0.6813 7.6517 H 0 0 0 0 0 0 -2.9030 -1.0990 6.4288 H 0 0 0 0 0 0 -1.2485 -0.6453 6.5375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01272206 > 13_S_21_12_5_14 > 49.2576 > 0.000110263 > 1 > 13_S_21_12_5_14 $$$$ ZINC01272207 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 6.2968 -1.9997 -0.0848 C 0 0 0 0 0 0 6.3501 -1.3175 -1.4575 C 0 0 0 0 0 0 6.2232 0.2103 -1.3689 C 0 0 0 0 0 0 6.1885 0.8518 -2.7308 C 0 0 0 0 0 0 5.0657 1.2551 -3.5286 C 0 0 0 0 0 0 5.6696 1.7394 -4.6365 C 0 0 0 0 0 0 7.0258 1.6333 -4.5286 N 0 0 0 0 0 0 7.3530 1.0745 -3.3448 N 0 0 0 0 0 0 7.7098 1.9173 -5.2157 H 0 0 0 0 0 0 4.9952 2.2313 -5.6974 O 0 0 0 0 0 0 3.6186 2.2785 -5.6590 C 0 0 0 0 0 0 2.8847 1.8045 -4.5975 C 0 0 0 0 0 0 3.5672 1.2093 -3.3352 C 0 0 1 0 0 0 3.1505 -0.2000 -2.9769 C 0 0 0 0 0 0 3.2416 -1.3569 -3.7719 C 0 0 0 0 0 0 2.8093 -2.5805 -3.2151 C 0 0 0 0 0 0 2.3016 -2.6305 -1.8944 C 0 0 0 0 0 0 2.2131 -1.4584 -1.1105 C 0 0 0 0 0 0 2.6456 -0.2459 -1.6831 C 0 0 0 0 0 0 2.6561 1.0477 -1.1239 N 0 0 0 0 0 0 3.2052 1.9147 -2.0088 C 0 0 0 0 0 0 3.4255 3.1131 -1.8255 O 0 0 0 0 0 0 2.0499 1.3414 0.1823 C 0 0 0 0 0 0 1.4745 2.7397 0.3614 C 0 0 0 0 0 0 0.3803 3.1534 -0.4292 C 0 0 0 0 0 0 -0.1545 4.4470 -0.2760 C 0 0 0 0 0 0 0.4000 5.3312 0.6687 C 0 0 0 0 0 0 1.4889 4.9210 1.4615 C 0 0 0 0 0 0 2.0259 3.6273 1.3100 C 0 0 0 0 0 0 -0.2560 6.9154 0.8556 Cl 0 0 0 0 0 0 1.3798 1.9214 -4.5115 C 0 0 0 0 0 0 0.6867 1.3375 -3.6750 O 0 0 0 0 0 0 0.8273 2.7509 -5.4252 O 0 0 0 0 0 0 -0.5735 2.9720 -5.4094 C 0 0 0 0 0 0 3.1432 2.8419 -6.8318 N 0 0 0 0 0 0 5.3503 -1.7985 0.4179 H 0 0 0 0 0 0 6.3948 -3.0808 -0.1857 H 0 0 0 0 0 0 7.1036 -1.6515 0.5609 H 0 0 0 0 0 0 5.5487 -1.7137 -2.0809 H 0 0 0 0 0 0 7.2830 -1.5734 -1.9616 H 0 0 0 0 0 0 7.0635 0.6095 -0.7995 H 0 0 0 0 0 0 5.3367 0.4749 -0.7979 H 0 0 0 0 0 0 3.6406 -1.3098 -4.7751 H 0 0 0 0 0 0 2.8707 -3.4862 -3.8010 H 0 0 0 0 0 0 1.9772 -3.5752 -1.4825 H 0 0 0 0 0 0 1.8249 -1.5073 -0.1041 H 0 0 0 0 0 0 2.8012 1.1526 0.9493 H 0 0 0 0 0 0 1.2350 0.6433 0.3715 H 0 0 0 0 0 0 -0.0436 2.4823 -1.1634 H 0 0 0 0 0 0 -0.9875 4.7644 -0.8852 H 0 0 0 0 0 0 1.9151 5.6031 2.1821 H 0 0 0 0 0 0 2.8684 3.3279 1.9161 H 0 0 0 0 0 0 -0.8510 3.6648 -6.2036 H 0 0 0 0 0 0 -1.1161 2.0386 -5.5654 H 0 0 0 0 0 0 -0.8874 3.4017 -4.4571 H 0 0 0 0 0 0 3.7724 3.3281 -7.4543 H 0 0 0 0 0 0 2.1736 3.1323 -6.8788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01272207 > 13_R_21_12_5_14 > 50.5894 > 4.47247e-05 > 1 > 13_R_21_12_5_14 $$$$ ZINC01291007 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -11.4768 -3.9247 5.4888 C 0 0 0 0 0 0 -12.3206 -2.8859 5.0062 C 0 0 0 0 0 0 -11.5244 -2.0436 4.2811 C 0 0 0 0 0 0 -10.2351 -2.4980 4.2848 O 0 0 0 0 0 0 -10.2246 -3.6414 5.0229 C 0 0 0 0 0 0 -11.7950 -0.7813 3.5248 C 0 0 0 0 0 0 -10.5881 -0.2577 2.9087 N 0 0 0 0 0 0 -10.5301 0.8730 2.1988 C 0 0 0 0 0 0 -11.5193 1.5713 1.9945 O 0 0 0 0 0 0 -9.1762 1.2730 1.6193 C 0 0 0 0 0 0 -7.7784 0.9568 2.7405 S 0 0 0 0 0 0 -6.3953 1.4944 1.7031 C 0 0 0 0 0 0 -5.2023 1.3458 2.4251 N 0 0 0 0 0 0 -5.2342 0.9886 3.3644 H 0 0 0 0 0 0 -3.9840 1.6506 1.9440 C 0 0 0 0 0 0 -2.9766 1.4888 2.6275 O 0 0 0 0 0 0 -3.9931 2.1833 0.5458 C 0 0 0 0 0 0 -2.9119 2.6107 -0.3004 C 0 0 0 0 0 0 -3.3695 3.0018 -1.5341 C 0 0 0 0 0 0 -5.1002 2.8783 -1.6779 S 0 0 0 0 0 0 -5.2279 2.2732 -0.0518 C 0 0 0 0 0 0 -6.4570 1.9459 0.4822 N 0 0 0 0 0 0 -1.5051 2.6159 0.1008 C 0 0 0 0 0 0 -1.0620 3.4103 1.1768 C 0 0 0 0 0 0 0.2993 3.4253 1.5340 C 0 0 0 0 0 0 1.2350 2.6525 0.8161 C 0 0 0 0 0 0 0.7972 1.8609 -0.2752 C 0 0 0 0 0 0 -0.5696 1.8504 -0.6241 C 0 0 0 0 0 0 1.7651 0.9959 -1.0696 C 0 0 0 0 0 0 3.2390 1.3657 -0.8528 C 0 0 0 0 0 0 3.5439 1.5674 0.6347 C 0 0 0 0 0 0 2.7004 2.7070 1.2232 C 0 0 0 0 0 0 -11.7508 -4.7728 6.0999 H 0 0 0 0 0 0 -13.3823 -2.7681 5.1695 H 0 0 0 0 0 0 -9.2619 -4.1234 5.1180 H 0 0 0 0 0 0 -12.2130 -0.0309 4.1979 H 0 0 0 0 0 0 -12.5438 -0.9661 2.7530 H 0 0 0 0 0 0 -9.7451 -0.7917 3.0616 H 0 0 0 0 0 0 -9.1962 2.3345 1.3690 H 0 0 0 0 0 0 -9.0241 0.7295 0.6865 H 0 0 0 0 0 0 -2.7853 3.3680 -2.3650 H 0 0 0 0 0 0 -1.7696 4.0049 1.7353 H 0 0 0 0 0 0 0.6218 4.0350 2.3651 H 0 0 0 0 0 0 -0.9095 1.2434 -1.4503 H 0 0 0 0 0 0 1.6018 -0.0395 -0.7680 H 0 0 0 0 0 0 1.5214 1.0535 -2.1311 H 0 0 0 0 0 0 3.8846 0.5979 -1.2799 H 0 0 0 0 0 0 3.4610 2.2904 -1.3872 H 0 0 0 0 0 0 3.3216 0.6427 1.1690 H 0 0 0 0 0 0 4.6045 1.7677 0.7896 H 0 0 0 0 0 0 2.7777 2.7002 2.3112 H 0 0 0 0 0 0 3.0988 3.6653 0.8882 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 22 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 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01291007 > -34.3186 > 0.000120112 > 1 $$$$ ZINC01291007 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -12.1065 -3.1328 6.0927 C 0 0 0 0 0 0 -12.7936 -2.5396 4.9970 C 0 0 0 0 0 0 -11.8479 -1.8962 4.2478 C 0 0 0 0 0 0 -10.6143 -2.0549 4.8137 O 0 0 0 0 0 0 -10.7895 -2.8083 5.9330 C 0 0 0 0 0 0 -11.9146 -1.0925 2.9877 C 0 0 0 0 0 0 -10.6029 -0.6131 2.5876 N 0 0 0 0 0 0 -10.3609 0.1288 1.5032 C 0 0 0 0 0 0 -11.2532 0.4759 0.7341 O 0 0 0 0 0 0 -8.9196 0.5547 1.2197 C 0 0 0 0 0 0 -7.6917 -0.0257 2.4369 S 0 0 0 0 0 0 -6.1014 0.6336 1.8348 C 0 0 0 0 0 0 -4.9646 0.4368 2.4399 N 0 0 0 0 0 0 -7.0889 1.5236 0.1849 H 0 0 0 0 0 0 -3.7724 0.9731 1.9177 C 0 0 0 0 0 0 -2.6862 0.7756 2.4585 O 0 0 0 0 0 0 -3.8613 1.8064 0.6581 C 0 0 0 0 0 0 -2.8461 2.4953 -0.0931 C 0 0 0 0 0 0 -3.3703 3.1073 -1.2084 C 0 0 0 0 0 0 -5.0940 2.8844 -1.3574 S 0 0 0 0 0 0 -5.0977 1.9424 0.0986 C 0 0 0 0 0 0 -6.2169 1.3703 0.6635 N 0 0 0 0 0 0 -1.4353 2.5289 0.2862 C 0 0 0 0 0 0 -1.0237 3.1862 1.4623 C 0 0 0 0 0 0 0.3395 3.2283 1.8096 C 0 0 0 0 0 0 1.3063 2.6195 0.9831 C 0 0 0 0 0 0 0.8981 1.9670 -0.2074 C 0 0 0 0 0 0 -0.4706 1.9282 -0.5466 C 0 0 0 0 0 0 1.9015 1.2785 -1.1216 C 0 0 0 0 0 0 3.3555 1.6964 -0.8626 C 0 0 0 0 0 0 3.6688 1.7028 0.6367 C 0 0 0 0 0 0 2.7720 2.6986 1.3854 C 0 0 0 0 0 0 -12.5223 -3.7228 6.8968 H 0 0 0 0 0 0 -13.8517 -2.5784 4.7821 H 0 0 0 0 0 0 -9.8897 -3.0198 6.4937 H 0 0 0 0 0 0 -12.5830 -0.2416 3.1281 H 0 0 0 0 0 0 -12.3379 -1.6990 2.1855 H 0 0 0 0 0 0 -9.8300 -0.8707 3.1870 H 0 0 0 0 0 0 -8.8978 1.6439 1.1803 H 0 0 0 0 0 0 -8.6512 0.1780 0.2325 H 0 0 0 0 0 0 -2.8361 3.6886 -1.9451 H 0 0 0 0 0 0 -1.7561 3.6542 2.1037 H 0 0 0 0 0 0 0.6402 3.7318 2.7167 H 0 0 0 0 0 0 -0.7880 1.4248 -1.4481 H 0 0 0 0 0 0 1.7996 0.2034 -0.9687 H 0 0 0 0 0 0 1.6410 1.4711 -2.1630 H 0 0 0 0 0 0 4.0366 1.0339 -1.3976 H 0 0 0 0 0 0 3.5195 2.6982 -1.2619 H 0 0 0 0 0 0 3.5050 0.7008 1.0357 H 0 0 0 0 0 0 4.7188 1.9385 0.8126 H 0 0 0 0 0 0 2.8647 2.5426 2.4610 H 0 0 0 0 0 0 3.1127 3.7155 1.1873 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01291007 > -26.4507 > 6.18998e-05 > 1 $$$$ ZINC01324409 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.7725 -3.0393 0.5088 C 0 0 0 0 0 0 6.7972 -2.0553 0.5584 O 0 0 0 0 0 0 6.4265 -0.7237 0.5557 C 0 0 0 0 0 0 5.0881 -0.2757 0.4485 C 0 0 0 0 0 0 4.7866 1.1070 0.4541 C 0 0 0 0 0 0 5.8257 2.0559 0.5495 C 0 0 0 0 0 0 7.1645 1.6082 0.6536 C 0 0 0 0 0 0 7.4646 0.2253 0.6618 C 0 0 0 0 0 0 8.7754 -0.3129 0.7632 N 0 0 0 0 0 0 9.9671 0.2910 0.8877 C 0 0 0 0 0 0 10.1365 1.4991 1.0399 O 0 0 0 0 0 0 11.1400 -0.6485 0.9288 C 0 0 0 0 0 0 11.1588 -1.8329 0.1526 C 0 0 0 0 0 0 12.2753 -2.6924 0.1931 C 0 0 0 0 0 0 13.3840 -2.3733 0.9990 C 0 0 0 0 0 0 13.3804 -1.1908 1.7613 C 0 0 0 0 0 0 12.2653 -0.3299 1.7219 C 0 0 0 0 0 0 14.9803 -3.6077 1.0542 Br 0 0 0 0 0 0 5.4558 3.3875 0.5310 O 0 0 0 0 0 0 6.4743 4.3717 0.6513 C 0 0 0 0 0 0 3.4757 1.6457 0.3485 N 0 0 0 0 0 0 2.2781 1.0358 0.3533 C 0 0 0 0 0 0 2.1039 -0.1637 0.5584 O 0 0 0 0 0 0 1.0919 1.9399 0.1916 C 0 0 0 0 0 0 -0.1159 1.6552 0.8590 C 0 0 0 0 0 0 -1.2183 2.5092 0.6695 C 0 0 0 0 0 0 -1.0764 3.6093 -0.1924 C 0 0 0 0 0 0 0.0663 3.8825 -0.8506 N 0 0 0 0 0 0 1.1168 3.0570 -0.6690 C 0 0 0 0 0 0 5.2028 -2.9759 -0.4194 H 0 0 0 0 0 0 6.2227 -4.0310 0.5502 H 0 0 0 0 0 0 5.0921 -2.9518 1.3572 H 0 0 0 0 0 0 4.2928 -0.9951 0.3562 H 0 0 0 0 0 0 7.9609 2.3285 0.7251 H 0 0 0 0 0 0 8.8011 -1.3209 0.7344 H 0 0 0 0 0 0 10.3276 -2.0878 -0.4892 H 0 0 0 0 0 0 12.2889 -3.5962 -0.3984 H 0 0 0 0 0 0 14.2360 -0.9442 2.3728 H 0 0 0 0 0 0 12.2725 0.5814 2.3044 H 0 0 0 0 0 0 6.0213 5.3629 0.6337 H 0 0 0 0 0 0 7.0151 4.2745 1.5938 H 0 0 0 0 0 0 7.1809 4.3189 -0.1782 H 0 0 0 0 0 0 3.4720 2.6531 0.2883 H 0 0 0 0 0 0 -0.1977 0.7976 1.5118 H 0 0 0 0 0 0 -2.1563 2.3227 1.1713 H 0 0 0 0 0 0 -1.9021 4.2850 -0.3605 H 0 0 0 0 0 0 2.0067 3.3082 -1.2279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC01324409 > -23.5172 > 7.34162e-05 > 1 $$$$ ZINC01324411 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.1683 4.5655 0.4422 C 0 0 0 0 0 0 0.9518 3.8335 0.3718 O 0 0 0 0 0 0 1.0205 2.4574 0.2619 C 0 0 0 0 0 0 2.2319 1.7254 0.2373 C 0 0 0 0 0 0 2.2205 0.3148 0.1272 C 0 0 0 0 0 0 0.9950 -0.3780 0.0416 C 0 0 0 0 0 0 -0.2163 0.3539 0.0671 C 0 0 0 0 0 0 -0.2051 1.7651 0.1731 C 0 0 0 0 0 0 -1.3696 2.5782 0.2064 N 0 0 0 0 0 0 -2.6694 2.2567 0.1193 C 0 0 0 0 0 0 -3.1062 1.1316 -0.1145 O 0 0 0 0 0 0 -3.6089 3.4248 0.2333 C 0 0 0 0 0 0 -3.3282 4.5103 1.0984 C 0 0 0 0 0 0 -4.2302 5.5885 1.2028 C 0 0 0 0 0 0 -5.4218 5.5880 0.4541 C 0 0 0 0 0 0 -5.7162 4.5063 -0.3960 C 0 0 0 0 0 0 -4.8160 3.4272 -0.5015 C 0 0 0 0 0 0 -6.7102 7.1346 0.6065 Br 0 0 0 0 0 0 1.0640 -1.7543 -0.0649 O 0 0 0 0 0 0 -0.1521 -2.4850 -0.1528 C 0 0 0 0 0 0 3.3849 -0.4973 0.0956 N 0 0 0 0 0 0 4.6863 -0.1755 0.1144 C 0 0 0 0 0 0 5.1369 0.9585 0.2697 O 0 0 0 0 0 0 5.6059 -1.3586 0.0253 C 0 0 0 0 0 0 5.2531 -2.5160 -0.7040 C 0 0 0 0 0 0 6.1688 -3.5797 -0.7569 C 0 0 0 0 0 0 7.3671 -3.5523 -0.1462 N 0 0 0 0 0 0 7.7085 -2.4438 0.5369 C 0 0 0 0 0 0 6.8675 -1.3268 0.6495 C 0 0 0 0 0 0 1.9449 5.6299 0.5143 H 0 0 0 0 0 0 2.7491 4.2915 1.3242 H 0 0 0 0 0 0 2.7764 4.4175 -0.4514 H 0 0 0 0 0 0 3.1700 2.2488 0.3049 H 0 0 0 0 0 0 -1.1545 -0.1701 0.0061 H 0 0 0 0 0 0 -1.1726 3.5620 0.3118 H 0 0 0 0 0 0 -2.4295 4.5225 1.6984 H 0 0 0 0 0 0 -4.0154 6.4168 1.8622 H 0 0 0 0 0 0 -6.6354 4.5047 -0.9633 H 0 0 0 0 0 0 -5.0524 2.5953 -1.1509 H 0 0 0 0 0 0 0.0714 -3.5489 -0.2314 H 0 0 0 0 0 0 -0.7683 -2.3439 0.7364 H 0 0 0 0 0 0 -0.7247 -2.2035 -1.0378 H 0 0 0 0 0 0 3.1982 -1.4866 0.0247 H 0 0 0 0 0 0 4.3169 -2.5970 -1.2364 H 0 0 0 0 0 0 5.9328 -4.4777 -1.3087 H 0 0 0 0 0 0 8.6807 -2.4483 1.0073 H 0 0 0 0 0 0 7.1856 -0.4543 1.2030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01324411 > -41.1698 > 0.000134014 > 1 $$$$ ZINC01331154 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.4165 -13.5303 -0.3339 C 0 0 0 0 0 0 -1.4794 -12.5898 -0.3240 O 0 0 0 0 0 0 -1.1713 -11.2496 -0.2135 C 0 0 0 0 0 0 0.1506 -10.7573 -0.0885 C 0 0 0 0 0 0 0.3968 -9.3772 0.0203 C 0 0 0 0 0 0 -0.6761 -8.4584 0.0005 C 0 0 0 0 0 0 -1.9933 -8.9488 -0.1141 C 0 0 0 0 0 0 -2.2517 -10.3385 -0.2249 C 0 0 0 0 0 0 -3.5186 -10.8732 -0.3445 O 0 0 0 0 0 0 -4.6294 -9.9906 -0.3810 C 0 0 0 0 0 0 -0.5150 -7.0500 0.1197 N 0 0 0 0 0 0 0.5854 -6.2874 -0.0086 C 0 0 0 0 0 0 1.7061 -6.7167 -0.2689 O 0 0 0 0 0 0 0.4019 -4.7831 0.1768 C 0 0 0 0 0 0 -1.3266 -4.2470 0.4133 S 0 0 0 0 0 0 -1.1597 -2.4782 0.3707 C 0 0 0 0 0 0 0.0676 -1.9840 0.5769 N 0 0 0 0 0 0 0.0403 -0.6216 0.5267 C 0 0 0 0 0 0 -1.1318 0.1471 0.2900 C 0 0 0 0 0 0 -0.7241 1.5319 0.3166 C 0 0 0 0 0 0 -1.3666 2.7831 0.1587 C 0 0 0 0 0 0 -0.6359 3.9829 0.2497 C 0 0 0 0 0 0 0.7488 3.9612 0.4997 C 0 0 0 0 0 0 1.4201 2.7267 0.6623 C 0 0 0 0 0 0 0.6827 1.5317 0.5699 C 0 0 0 0 0 0 1.1279 0.2201 0.6944 N 0 0 0 0 0 0 2.0811 -0.0578 0.8757 H 0 0 0 0 0 0 2.7692 2.5988 0.9095 O 0 0 0 0 0 0 3.5462 3.7840 1.0077 C 0 0 0 0 0 0 -3.0624 2.8591 -0.1492 Cl 0 0 0 0 0 0 -2.3037 -0.4758 0.1002 N 0 0 0 0 0 0 -2.3062 -1.8203 0.1455 N 0 0 0 0 0 0 0.2571 -13.3624 -1.1753 H 0 0 0 0 0 0 0.1506 -13.5009 0.5973 H 0 0 0 0 0 0 -0.8275 -14.5345 -0.4370 H 0 0 0 0 0 0 1.0012 -11.4201 -0.0706 H 0 0 0 0 0 0 1.4207 -9.0520 0.1249 H 0 0 0 0 0 0 -2.8049 -8.2388 -0.1205 H 0 0 0 0 0 0 -4.7117 -9.4147 0.5416 H 0 0 0 0 0 0 -4.5704 -9.3097 -1.2312 H 0 0 0 0 0 0 -5.5452 -10.5718 -0.4884 H 0 0 0 0 0 0 -1.3561 -6.5151 0.2848 H 0 0 0 0 0 0 0.8117 -4.2824 -0.7010 H 0 0 0 0 0 0 0.9978 -4.4679 1.0337 H 0 0 0 0 0 0 -1.1459 4.9271 0.1260 H 0 0 0 0 0 0 1.2700 4.9041 0.5617 H 0 0 0 0 0 0 4.5851 3.5184 1.2031 H 0 0 0 0 0 0 3.5218 4.3552 0.0786 H 0 0 0 0 0 0 3.2079 4.4160 1.8299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 32 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 31 32 1 0 0 0 M END > ZINC01331154 > -1.96633 > 0.000103559 > 1 $$$$ ZINC01378970 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0030 -2.7146 -1.7590 C 0 0 0 0 0 0 -0.8667 -2.0383 -1.0528 C 0 0 0 0 0 0 0.2019 -2.6366 -0.4182 C 0 0 0 0 0 0 1.2714 -1.4442 0.2938 S 0 0 0 0 0 0 0.2229 -0.1805 -0.3395 C 0 0 0 0 0 0 -0.8361 -0.6386 -1.0043 N 0 0 0 0 0 0 0.3767 1.2128 -0.2071 N 0 0 0 0 0 0 1.3788 1.8768 0.3844 C 0 0 0 0 0 0 2.4065 1.3563 0.8144 O 0 0 0 0 0 0 1.2201 3.3689 0.4008 C 0 0 0 0 0 0 -0.0464 3.9641 0.5970 C 0 0 0 0 0 0 -0.1843 5.3727 0.6209 C 0 0 0 0 0 0 0.9639 6.1781 0.4525 C 0 0 0 0 0 0 2.2430 5.6000 0.2833 C 0 0 0 0 0 0 2.3582 4.1896 0.2606 C 0 0 0 0 0 0 3.3158 6.4572 0.1470 O 0 0 0 0 0 0 4.6213 5.9021 0.0930 C 0 0 0 0 0 0 0.8285 7.5419 0.4871 O 0 0 0 0 0 0 0.7908 8.1337 -0.8000 C 0 0 0 0 0 0 -1.3894 6.0223 0.7924 O 0 0 0 0 0 0 -2.5430 5.2493 1.0860 C 0 0 0 0 0 0 0.5365 -4.0656 -0.2233 C 0 0 0 0 0 0 -0.3375 -4.9184 -0.3599 O 0 0 0 0 0 0 1.8284 -4.3424 0.0308 N 0 0 0 0 0 0 2.4623 -5.5928 0.2675 C 0 0 0 0 0 0 1.7662 -6.7784 0.6105 C 0 0 0 0 0 0 2.4721 -7.9746 0.8448 C 0 0 0 0 0 0 3.8752 -7.9989 0.7470 C 0 0 0 0 0 0 4.5744 -6.8235 0.4178 C 0 0 0 0 0 0 3.8714 -5.6259 0.1829 C 0 0 0 0 0 0 4.7371 -9.4642 1.0349 Cl 0 0 0 0 0 0 -2.6104 -3.2899 -1.0599 H 0 0 0 0 0 0 -2.6587 -1.9974 -2.2530 H 0 0 0 0 0 0 -1.6382 -3.4052 -2.5195 H 0 0 0 0 0 0 -0.3616 1.7684 -0.6037 H 0 0 0 0 0 0 -0.9064 3.3287 0.7395 H 0 0 0 0 0 0 3.3172 3.7094 0.1343 H 0 0 0 0 0 0 5.3522 6.7090 0.0419 H 0 0 0 0 0 0 4.8426 5.3135 0.9844 H 0 0 0 0 0 0 4.7539 5.2815 -0.7940 H 0 0 0 0 0 0 0.6444 9.2091 -0.7020 H 0 0 0 0 0 0 1.7213 7.9710 -1.3451 H 0 0 0 0 0 0 -0.0349 7.7350 -1.3911 H 0 0 0 0 0 0 -2.7999 4.5868 0.2586 H 0 0 0 0 0 0 -2.4093 4.6613 1.9950 H 0 0 0 0 0 0 -3.3895 5.9166 1.2476 H 0 0 0 0 0 0 2.4322 -3.5362 0.0291 H 0 0 0 0 0 0 0.6912 -6.7980 0.7081 H 0 0 0 0 0 0 1.9354 -8.8755 1.1031 H 0 0 0 0 0 0 5.6520 -6.8431 0.3464 H 0 0 0 0 0 0 4.4287 -4.7352 -0.0684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01378970 > -4.64982 > 4.84492e-05 > 1 $$$$ ZINC01378993 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.5189 -6.8686 1.6908 C 0 0 0 0 0 0 3.3648 -6.2166 0.9906 C 0 0 0 0 0 0 2.3144 -6.8376 0.3474 C 0 0 0 0 0 0 1.2124 -5.6677 -0.3524 S 0 0 0 0 0 0 2.2241 -4.3822 0.2969 C 0 0 0 0 0 0 3.2947 -4.8179 0.9581 N 0 0 0 0 0 0 2.0313 -2.9925 0.1799 N 0 0 0 0 0 0 1.0106 -2.3504 -0.4040 C 0 0 0 0 0 0 -0.0026 -2.8945 -0.8389 O 0 0 0 0 0 0 1.1277 -0.8544 -0.4044 C 0 0 0 0 0 0 -0.0325 -0.0671 -0.2547 C 0 0 0 0 0 0 0.0433 1.3461 -0.2624 C 0 0 0 0 0 0 1.3057 1.9613 -0.4267 C 0 0 0 0 0 0 2.4757 1.1900 -0.6046 C 0 0 0 0 0 0 2.3770 -0.2221 -0.5955 C 0 0 0 0 0 0 3.6620 1.8747 -0.7702 O 0 0 0 0 0 0 4.8364 1.1372 -1.0725 C 0 0 0 0 0 0 1.4028 3.3286 -0.4469 O 0 0 0 0 0 0 1.4275 3.9073 0.8465 C 0 0 0 0 0 0 -1.0526 2.1716 -0.1160 O 0 0 0 0 0 0 -2.3421 1.5800 -0.0664 C 0 0 0 0 0 0 2.0206 -8.2732 0.1361 C 0 0 0 0 0 0 2.9153 -9.1037 0.2741 O 0 0 0 0 0 0 0.7398 -8.5836 -0.1344 N 0 0 0 0 0 0 0.1453 -9.8511 -0.3896 C 0 0 0 0 0 0 -1.2628 -9.9269 -0.3154 C 0 0 0 0 0 0 -1.9292 -11.1415 -0.5690 C 0 0 0 0 0 0 -1.1926 -12.2920 -0.9075 C 0 0 0 0 0 0 0.2101 -12.2261 -0.9963 C 0 0 0 0 0 0 0.8779 -11.0122 -0.7423 C 0 0 0 0 0 0 1.1098 -13.6344 -1.4235 Cl 0 0 0 0 0 0 5.1418 -7.4205 0.9865 H 0 0 0 0 0 0 5.1550 -6.1387 2.1919 H 0 0 0 0 0 0 4.1730 -7.5762 2.4444 H 0 0 0 0 0 0 2.7540 -2.4209 0.5824 H 0 0 0 0 0 0 -0.9777 -0.5751 -0.1327 H 0 0 0 0 0 0 3.2542 -0.8318 -0.7454 H 0 0 0 0 0 0 5.1124 0.4735 -0.2522 H 0 0 0 0 0 0 4.7184 0.5552 -1.9876 H 0 0 0 0 0 0 5.6639 1.8294 -1.2276 H 0 0 0 0 0 0 0.5036 3.7123 1.3921 H 0 0 0 0 0 0 2.2659 3.5258 1.4310 H 0 0 0 0 0 0 1.5432 4.9875 0.7598 H 0 0 0 0 0 0 -2.5483 0.9948 -0.9638 H 0 0 0 0 0 0 -2.4562 0.9465 0.8141 H 0 0 0 0 0 0 -3.0951 2.3656 -0.0060 H 0 0 0 0 0 0 0.1129 -7.7952 -0.1310 H 0 0 0 0 0 0 -1.8471 -9.0551 -0.0574 H 0 0 0 0 0 0 -3.0065 -11.1915 -0.5047 H 0 0 0 0 0 0 -1.7004 -13.2253 -1.1035 H 0 0 0 0 0 0 1.9534 -10.9997 -0.8335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC01378993 > 0.380532 > 7.10403e-05 > 1 $$$$ ZINC01379017 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.7754 -6.8912 -1.2594 C 0 0 0 0 0 0 3.5208 -6.2318 -0.7714 C 0 0 0 0 0 0 2.3747 -6.8462 -0.3122 C 0 0 0 0 0 0 1.1717 -5.6701 0.1802 S 0 0 0 0 0 0 2.2833 -4.3909 -0.2951 C 0 0 0 0 0 0 3.4494 -4.8329 -0.7626 N 0 0 0 0 0 0 2.0781 -2.9998 -0.2238 N 0 0 0 0 0 0 0.9904 -2.3491 0.2100 C 0 0 0 0 0 0 -0.0698 -2.8855 0.5254 O 0 0 0 0 0 0 1.1082 -0.8535 0.1980 C 0 0 0 0 0 0 -0.0175 -0.0714 -0.1327 C 0 0 0 0 0 0 0.0592 1.3416 -0.1439 C 0 0 0 0 0 0 1.2829 1.9617 0.1974 C 0 0 0 0 0 0 2.4167 1.1959 0.5493 C 0 0 0 0 0 0 2.3184 -0.2163 0.5529 C 0 0 0 0 0 0 3.5641 1.8863 0.8825 O 0 0 0 0 0 0 4.7246 1.1489 1.2342 C 0 0 0 0 0 0 1.3826 3.3286 0.1778 O 0 0 0 0 0 0 0.9220 3.9378 1.3715 C 0 0 0 0 0 0 -1.0000 2.1636 -0.4705 O 0 0 0 0 0 0 -2.2395 1.5640 -0.8161 C 0 0 0 0 0 0 2.0456 -8.2788 -0.1410 C 0 0 0 0 0 0 2.9510 -9.1068 -0.0741 O 0 0 0 0 0 0 0.7385 -8.5867 -0.1357 N 0 0 0 0 0 0 0.0844 -9.8424 0.0019 C 0 0 0 0 0 0 0.7373 -11.0430 0.3774 C 0 0 0 0 0 0 0.0076 -12.2417 0.4989 C 0 0 0 0 0 0 -1.3779 -12.2552 0.2530 C 0 0 0 0 0 0 -2.0348 -11.0654 -0.1119 C 0 0 0 0 0 0 -1.3095 -9.8648 -0.2347 C 0 0 0 0 0 0 -2.1462 -8.4176 -0.6787 Cl 0 0 0 0 0 0 4.5599 -7.6093 -2.0508 H 0 0 0 0 0 0 5.4866 -6.1669 -1.6568 H 0 0 0 0 0 0 5.2710 -7.4325 -0.4532 H 0 0 0 0 0 0 2.8490 -2.4335 -0.5338 H 0 0 0 0 0 0 -0.9353 -0.5840 -0.3804 H 0 0 0 0 0 0 3.1630 -0.8227 0.8404 H 0 0 0 0 0 0 4.5570 0.5428 2.1255 H 0 0 0 0 0 0 5.0543 0.5084 0.4152 H 0 0 0 0 0 0 5.5358 1.8423 1.4561 H 0 0 0 0 0 0 1.0516 5.0177 1.3032 H 0 0 0 0 0 0 -0.1367 3.7373 1.5409 H 0 0 0 0 0 0 1.4870 3.5857 2.2358 H 0 0 0 0 0 0 -2.1446 0.9333 -1.7010 H 0 0 0 0 0 0 -2.6412 0.9741 0.0088 H 0 0 0 0 0 0 -2.9643 2.3451 -1.0454 H 0 0 0 0 0 0 0.1159 -7.8045 -0.2750 H 0 0 0 0 0 0 1.7961 -11.0743 0.5842 H 0 0 0 0 0 0 0.5153 -13.1522 0.7839 H 0 0 0 0 0 0 -1.9362 -13.1757 0.3470 H 0 0 0 0 0 0 -3.0988 -11.0707 -0.2977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC01379017 > -7.57468 > 6.08169e-05 > 1 $$$$ ZINC01379053 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.3644 -5.6742 0.1733 C 0 0 0 0 0 0 5.2399 -4.4584 0.1204 C 0 0 0 0 0 0 4.8432 -3.1437 -0.0098 C 0 0 0 0 0 0 6.2222 -2.0621 -0.0518 S 0 0 0 0 0 0 7.2765 -3.4585 0.1381 C 0 0 0 0 0 0 6.6285 -4.6194 0.2129 N 0 0 0 0 0 0 8.6823 -3.4728 0.2166 N 0 0 0 0 0 0 9.5171 -2.4249 0.2256 C 0 0 0 0 0 0 9.1742 -1.2530 0.0818 O 0 0 0 0 0 0 10.9729 -2.7808 0.3418 C 0 0 0 0 0 0 11.4015 -3.8671 1.1428 C 0 0 0 0 0 0 12.7733 -4.1729 1.2512 C 0 0 0 0 0 0 13.7273 -3.3933 0.5711 C 0 0 0 0 0 0 13.3113 -2.3025 -0.2140 C 0 0 0 0 0 0 11.9404 -1.9946 -0.3235 C 0 0 0 0 0 0 15.6905 -3.8354 0.7295 Br 0 0 0 0 0 0 3.4946 -2.5487 -0.1532 C 0 0 0 0 0 0 2.5478 -3.2617 -0.4769 O 0 0 0 0 0 0 3.3857 -1.2441 0.1564 N 0 0 0 0 0 0 2.2478 -0.3912 0.1169 C 0 0 0 0 0 0 2.3377 0.8311 0.8165 C 0 0 0 0 0 0 1.2637 1.7409 0.8087 C 0 0 0 0 0 0 0.0892 1.4470 0.0932 C 0 0 0 0 0 0 -0.0176 0.2169 -0.6053 C 0 0 0 0 0 0 1.0635 -0.6859 -0.6030 C 0 0 0 0 0 0 -1.1588 -0.1115 -1.3016 O 0 0 0 0 0 0 -2.3004 0.6660 -0.9597 C 0 0 0 0 0 0 -1.9135 2.1524 -0.9214 C 0 0 0 0 0 0 -0.9366 2.3642 0.0920 O 0 0 0 0 0 0 3.8362 -5.8163 -0.7698 H 0 0 0 0 0 0 4.9383 -6.5800 0.3696 H 0 0 0 0 0 0 3.6128 -5.5838 0.9577 H 0 0 0 0 0 0 9.1013 -4.3842 0.2840 H 0 0 0 0 0 0 10.6898 -4.4668 1.6919 H 0 0 0 0 0 0 13.1005 -5.0019 1.8617 H 0 0 0 0 0 0 14.0463 -1.7006 -0.7282 H 0 0 0 0 0 0 11.6289 -1.1493 -0.9220 H 0 0 0 0 0 0 4.2394 -0.8232 0.4853 H 0 0 0 0 0 0 3.2307 1.0846 1.3691 H 0 0 0 0 0 0 1.3415 2.6746 1.3457 H 0 0 0 0 0 0 0.9551 -1.6009 -1.1648 H 0 0 0 0 0 0 -3.0798 0.4944 -1.7022 H 0 0 0 0 0 0 -2.6947 0.3420 0.0046 H 0 0 0 0 0 0 -1.5221 2.4761 -1.8869 H 0 0 0 0 0 0 -2.7869 2.7672 -0.7038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 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 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01379053 > -0.847715 > 9.14076e-05 > 1 $$$$ ZINC01384085 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.8097 8.6248 7.8677 C 0 0 0 0 0 0 -5.3030 7.3118 7.6747 O 0 0 0 0 0 0 -3.9720 7.1723 7.3392 C 0 0 0 0 0 0 -3.0702 8.2498 7.1552 C 0 0 0 0 0 0 -1.7253 8.0086 6.7990 C 0 0 0 0 0 0 -1.2707 6.6780 6.6544 C 0 0 0 0 0 0 -2.1597 5.6029 6.8357 C 0 0 0 0 0 0 -3.5010 5.8560 7.1712 C 0 0 0 0 0 0 -4.3700 4.8249 7.3441 O 0 0 0 0 0 0 -0.8160 9.1546 6.6132 C 0 0 0 0 0 0 -0.0266 9.3395 5.6106 N 0 0 0 0 0 0 -0.0660 8.4937 4.5488 N 0 0 0 0 0 0 0.7465 8.5802 3.4852 C 0 0 0 0 0 0 1.6242 9.4332 3.3709 O 0 0 0 0 0 0 0.5394 7.5399 2.3787 C 0 0 0 0 0 0 1.8036 6.6921 2.1735 C 0 0 0 0 0 0 1.5970 5.6347 1.0770 C 0 0 0 0 0 0 1.1132 6.2366 -0.1818 N 0 0 0 0 0 0 -0.0210 7.1759 -0.0700 C 0 0 0 0 0 0 0.2046 8.2148 1.0402 C 0 0 0 0 0 0 1.2664 5.3127 -1.6395 S 0 0 0 0 0 0 2.5642 4.6240 -1.5922 O 0 0 0 0 0 0 0.9174 6.1958 -2.7616 O 0 0 0 0 0 0 -0.0299 4.0876 -1.4606 C 0 0 0 0 0 0 -1.3223 4.3619 -1.9503 C 0 0 0 0 0 0 -2.3435 3.4013 -1.7995 C 0 0 0 0 0 0 -2.0678 2.1735 -1.1638 C 0 0 0 0 0 0 -0.7717 1.9014 -0.6804 C 0 0 0 0 0 0 0.2518 2.8597 -0.8295 C 0 0 0 0 0 0 -3.3187 1.0027 -0.9765 Cl 0 0 0 0 0 0 -5.2928 9.1368 8.6806 H 0 0 0 0 0 0 -5.7315 9.2206 6.9572 H 0 0 0 0 0 0 -6.8652 8.5682 8.1336 H 0 0 0 0 0 0 -3.3952 9.2726 7.2725 H 0 0 0 0 0 0 -0.2350 6.4759 6.4188 H 0 0 0 0 0 0 -1.8149 4.5847 6.7267 H 0 0 0 0 0 0 -5.2185 5.1746 7.5829 H 0 0 0 0 0 0 -0.8235 9.9176 7.3926 H 0 0 0 0 0 0 -0.7709 7.7737 4.5899 H 0 0 0 0 0 0 -0.2850 6.8834 2.6590 H 0 0 0 0 0 0 2.0895 6.2041 3.1062 H 0 0 0 0 0 0 2.6428 7.3351 1.8997 H 0 0 0 0 0 0 0.8851 4.8773 1.4062 H 0 0 0 0 0 0 2.5414 5.1195 0.8942 H 0 0 0 0 0 0 -0.1601 7.6927 -1.0210 H 0 0 0 0 0 0 -0.9345 6.6105 0.1162 H 0 0 0 0 0 0 -0.6815 8.8427 1.1426 H 0 0 0 0 0 0 1.0163 8.8840 0.7469 H 0 0 0 0 0 0 -1.5187 5.3048 -2.4402 H 0 0 0 0 0 0 -3.3370 3.6026 -2.1733 H 0 0 0 0 0 0 -0.5643 0.9566 -0.1990 H 0 0 0 0 0 0 1.2508 2.6618 -0.4683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01384085 > 0.777908 > 6.06833e-05 > 1 $$$$ ZINC01384086 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.1096 10.4570 10.6664 C 0 0 0 0 0 0 -2.5513 11.6809 10.2116 O 0 0 0 0 0 0 -1.8229 11.6679 9.0394 C 0 0 0 0 0 0 -1.5884 10.5151 8.2490 C 0 0 0 0 0 0 -0.8283 10.5975 7.0603 C 0 0 0 0 0 0 -0.2994 11.8471 6.6618 C 0 0 0 0 0 0 -0.5280 12.9960 7.4413 C 0 0 0 0 0 0 -1.2855 12.9001 8.6210 C 0 0 0 0 0 0 -1.5141 14.0027 9.3838 O 0 0 0 0 0 0 -0.6052 9.3793 6.2646 C 0 0 0 0 0 0 0.0768 9.3903 5.1755 N 0 0 0 0 0 0 0.2258 8.2172 4.5149 N 0 0 0 0 0 0 0.9122 8.0894 3.3686 C 0 0 0 0 0 0 1.4729 9.0289 2.8078 O 0 0 0 0 0 0 0.9785 6.6850 2.7575 C 0 0 0 0 0 0 2.4320 6.2019 2.6402 C 0 0 0 0 0 0 2.5072 4.7884 2.0408 C 0 0 0 0 0 0 1.7789 4.6959 0.7594 N 0 0 0 0 0 0 0.4135 5.2581 0.7346 C 0 0 0 0 0 0 0.3637 6.6659 1.3498 C 0 0 0 0 0 0 2.1300 3.3583 -0.2844 S 0 0 0 0 0 0 3.5804 3.1249 -0.2319 O 0 0 0 0 0 0 1.4472 3.6034 -1.5628 O 0 0 0 0 0 0 1.3090 1.9959 0.5419 C 0 0 0 0 0 0 -0.0314 1.6947 0.2285 C 0 0 0 0 0 0 -0.6793 0.6300 0.8879 C 0 0 0 0 0 0 0.0147 -0.1280 1.8529 C 0 0 0 0 0 0 1.3576 0.1732 2.1586 C 0 0 0 0 0 0 2.0086 1.2372 1.5012 C 0 0 0 0 0 0 -0.7813 -1.4248 2.6626 Cl 0 0 0 0 0 0 -2.3348 9.7167 10.8707 H 0 0 0 0 0 0 -3.6506 10.6317 11.5964 H 0 0 0 0 0 0 -3.8190 10.0496 9.9447 H 0 0 0 0 0 0 -1.9864 9.5563 8.5422 H 0 0 0 0 0 0 0.2852 11.9344 5.7561 H 0 0 0 0 0 0 -0.1229 13.9494 7.1347 H 0 0 0 0 0 0 -2.0377 13.7516 10.1328 H 0 0 0 0 0 0 -1.0413 8.4477 6.6288 H 0 0 0 0 0 0 -0.2146 7.4129 4.9316 H 0 0 0 0 0 0 0.4261 5.9937 3.3945 H 0 0 0 0 0 0 2.9165 6.2138 3.6175 H 0 0 0 0 0 0 3.0034 6.8892 2.0124 H 0 0 0 0 0 0 2.0975 4.0561 2.7369 H 0 0 0 0 0 0 3.5536 4.5216 1.8842 H 0 0 0 0 0 0 0.0586 5.3055 -0.2962 H 0 0 0 0 0 0 -0.2586 4.5846 1.2670 H 0 0 0 0 0 0 -0.6683 7.0178 1.3811 H 0 0 0 0 0 0 0.8995 7.3611 0.6999 H 0 0 0 0 0 0 -0.5499 2.2805 -0.5170 H 0 0 0 0 0 0 -1.7065 0.3913 0.6526 H 0 0 0 0 0 0 1.8870 -0.4147 2.8945 H 0 0 0 0 0 0 3.0392 1.4754 1.7221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01384086 > -3.37297 > 9.38037e-05 > 1 $$$$ ZINC01405589 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.3222 5.9433 4.2468 C 0 0 0 0 0 0 -0.4426 4.7705 4.0157 O 0 0 0 0 0 0 -0.8882 4.4940 2.7380 C 0 0 0 0 0 0 -0.5510 5.3187 1.6327 C 0 0 0 0 0 0 -0.9617 4.9912 0.3302 C 0 0 0 0 0 0 -1.7010 3.8216 0.1084 C 0 0 0 0 0 0 -2.0465 2.9986 1.1934 C 0 0 0 0 0 0 -1.6849 3.3284 2.5289 C 0 0 0 0 0 0 -2.0743 2.4108 3.7279 C 0 0 0 0 0 0 -0.8447 1.5484 4.1102 C 0 0 0 0 0 0 -0.1570 1.8052 5.3246 C 0 0 0 0 0 0 0.9658 1.0491 5.7028 C 0 0 0 0 0 0 1.4300 0.0241 4.8651 C 0 0 0 0 0 0 0.7788 -0.2332 3.6465 C 0 0 0 0 0 0 -0.3545 0.5233 3.2494 C 0 0 0 0 0 0 -1.0011 0.3088 2.0486 O 0 0 0 0 0 0 -0.5766 -0.7629 1.2201 C 0 0 0 0 0 0 -3.3243 1.5103 3.4684 C 0 0 0 0 0 0 -3.4089 0.3614 3.9145 O 0 0 0 0 0 0 -4.3819 2.0761 2.8749 N 0 0 0 0 0 0 -5.5736 1.3822 2.6827 N 0 0 0 0 0 0 -6.7122 2.0669 2.5057 C 0 0 0 0 0 0 -7.9489 1.4409 2.7315 C 0 0 0 0 0 0 -9.1263 2.1860 2.5313 C 0 0 0 0 0 0 -9.0210 3.5233 2.1129 C 0 0 0 0 0 0 -7.7359 4.0592 1.9120 C 0 0 0 0 0 0 -6.6023 3.3507 2.1022 N 0 0 0 0 0 0 -10.6745 4.6424 1.8080 Br 0 0 0 0 0 0 -2.5208 3.1876 4.8304 O 0 0 0 0 0 0 0.5621 6.0086 5.3079 H 0 0 0 0 0 0 -0.2347 6.8424 3.9799 H 0 0 0 0 0 0 1.2644 5.9197 3.6980 H 0 0 0 0 0 0 0.0398 6.2128 1.7530 H 0 0 0 0 0 0 -0.6912 5.6277 -0.4995 H 0 0 0 0 0 0 -1.9983 3.5494 -0.8942 H 0 0 0 0 0 0 -2.5893 2.0926 0.9694 H 0 0 0 0 0 0 -0.4708 2.6057 5.9779 H 0 0 0 0 0 0 1.4739 1.2629 6.6321 H 0 0 0 0 0 0 2.2937 -0.5584 5.1506 H 0 0 0 0 0 0 1.1793 -1.0206 3.0278 H 0 0 0 0 0 0 -0.6528 -1.7209 1.7362 H 0 0 0 0 0 0 -1.2195 -0.8110 0.3415 H 0 0 0 0 0 0 0.4462 -0.6159 0.8712 H 0 0 0 0 0 0 -4.4070 3.0524 2.6017 H 0 0 0 0 0 0 -5.5927 0.4529 3.0854 H 0 0 0 0 0 0 -8.0106 0.4111 3.0511 H 0 0 0 0 0 0 -10.0959 1.7397 2.6949 H 0 0 0 0 0 0 -7.6138 5.0828 1.5901 H 0 0 0 0 0 0 -2.7645 2.5592 5.4926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01405589 > 2.34828 > 8.4674e-05 > 1 $$$$ ZINC01422348 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.4688 10.9848 -1.7607 C 0 0 0 0 0 0 -3.8634 9.7230 -1.8978 C 0 0 0 0 0 0 -4.6081 8.6302 -2.3819 C 0 0 0 0 0 0 -5.9724 8.7841 -2.7354 C 0 0 0 0 0 0 -6.5715 10.0655 -2.5984 C 0 0 0 0 0 0 -5.8202 11.1555 -2.1118 C 0 0 0 0 0 0 -7.9221 10.2590 -2.9486 C 0 0 0 0 0 0 -8.6858 9.1827 -3.4313 C 0 0 0 0 0 0 -8.1040 7.9097 -3.5658 C 0 0 0 0 0 0 -6.7449 7.6977 -3.2293 C 0 0 0 0 0 0 -6.1488 6.4087 -3.3172 N 0 0 0 0 0 0 -6.4270 5.4079 -4.1701 C 0 0 0 0 0 0 -7.2952 5.4454 -5.0376 O 0 0 0 0 0 0 -5.5580 4.1937 -3.9986 C 0 0 0 0 0 0 -4.1564 4.3593 -3.9172 C 0 0 0 0 0 0 -3.2939 3.2516 -3.7817 C 0 0 0 0 0 0 -3.8357 1.9424 -3.7375 C 0 0 0 0 0 0 -5.2318 1.7756 -3.8245 C 0 0 0 0 0 0 -6.0956 2.8814 -3.9516 C 0 0 0 0 0 0 -7.7965 2.5696 -3.9957 Cl 0 0 0 0 0 0 -2.8726 0.5184 -3.5538 Cl 0 0 0 0 0 0 -1.5277 3.6132 -3.6664 S 0 0 0 0 0 0 -1.3117 5.0024 -4.0946 O 0 0 0 0 0 0 -0.7465 2.5254 -4.2689 O 0 0 0 0 0 0 -1.2303 3.5988 -1.9796 N 0 0 1 0 0 0 -1.1362 2.3187 -1.2860 C 0 0 0 0 0 0 -0.3575 2.5357 0.0151 C 0 0 1 0 0 0 -0.9437 3.1421 0.7077 H 0 0 0 0 0 0 0.0805 1.2339 0.6965 C 0 0 0 0 0 0 1.5637 1.1594 0.3916 C 0 0 0 0 0 0 1.9460 2.6312 0.3422 C 0 0 0 0 0 0 0.8433 3.2341 -0.3185 O 0 0 0 0 0 0 -3.8961 11.8233 -1.3912 H 0 0 0 0 0 0 -2.8229 9.5940 -1.6359 H 0 0 0 0 0 0 -4.1007 7.6840 -2.4839 H 0 0 0 0 0 0 -6.2767 12.1293 -2.0079 H 0 0 0 0 0 0 -8.3794 11.2327 -2.8478 H 0 0 0 0 0 0 -9.7227 9.3306 -3.6959 H 0 0 0 0 0 0 -8.7245 7.1006 -3.9231 H 0 0 0 0 0 0 -5.3673 6.2549 -2.7035 H 0 0 0 0 0 0 -3.7257 5.3487 -3.9749 H 0 0 0 0 0 0 -5.6505 0.7805 -3.7838 H 0 0 0 0 0 0 -0.3573 4.1017 -1.8019 H 0 0 0 0 0 0 -0.6020 1.6036 -1.9143 H 0 0 0 0 0 0 -2.1308 1.9168 -1.0937 H 0 0 0 0 0 0 -0.0701 1.3151 1.7739 H 0 0 0 0 0 0 -0.4663 0.3561 0.3500 H 0 0 0 0 0 0 2.1293 0.5959 1.1342 H 0 0 0 0 0 0 1.7266 0.7011 -0.5850 H 0 0 0 0 0 0 2.0371 3.0434 1.3485 H 0 0 0 0 0 0 2.8811 2.8094 -0.1897 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01422348 > 27_R_32_26_29_28 > 13.3738 > 5.99629e-05 > 1 > 25_R_22_26_43 > 27_R_32_26_29_28 $$$$ ZINC01424441 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.7781 12.5902 -1.8518 C 0 0 0 0 0 0 -7.8691 12.0764 -0.9069 C 0 0 0 0 0 0 -7.0194 11.0082 -1.2542 C 0 0 0 0 0 0 -7.0757 10.4504 -2.5490 C 0 0 0 0 0 0 -7.9884 10.9667 -3.4931 C 0 0 0 0 0 0 -8.8376 12.0349 -3.1446 C 0 0 0 0 0 0 -6.1653 9.2970 -2.9220 C 0 0 0 0 0 0 -6.8236 7.9364 -2.6535 C 0 0 0 0 0 0 -5.9313 6.8423 -3.0151 N 0 0 0 0 0 0 -6.2547 5.5501 -2.8827 C 0 0 0 0 0 0 -7.3366 5.1725 -2.4439 O 0 0 0 0 0 0 -5.1884 4.5788 -3.3018 C 0 0 0 0 0 0 -3.8701 4.7644 -2.8278 C 0 0 0 0 0 0 -2.8371 3.8654 -3.1644 C 0 0 0 0 0 0 -3.1229 2.7425 -3.9810 C 0 0 0 0 0 0 -4.4369 2.5557 -4.4532 C 0 0 0 0 0 0 -5.4682 3.4582 -4.1261 C 0 0 0 0 0 0 -7.0365 3.1603 -4.7925 Cl 0 0 0 0 0 0 -1.9415 1.5597 -4.4226 Cl 0 0 0 0 0 0 -1.1962 4.2439 -2.5115 S 0 0 0 0 0 0 -1.1867 5.6497 -2.0819 O 0 0 0 0 0 0 -0.1602 3.7507 -3.4280 O 0 0 0 0 0 0 -1.1137 3.3111 -1.0788 N 0 0 1 0 0 0 -0.9028 1.8715 -1.1833 C 0 0 0 0 0 0 -0.3728 1.3663 0.1617 C 0 0 1 0 0 0 -1.1419 1.4602 0.9303 H 0 0 0 0 0 0 0.1520 -0.0749 0.1217 C 0 0 0 0 0 0 1.6529 0.0854 0.2745 C 0 0 0 0 0 0 1.7561 1.3684 1.0854 C 0 0 0 0 0 0 0.7421 2.1832 0.5192 O 0 0 0 0 0 0 -9.4302 13.4092 -1.5847 H 0 0 0 0 0 0 -7.8243 12.5016 0.0853 H 0 0 0 0 0 0 -6.3270 10.6196 -0.5210 H 0 0 0 0 0 0 -8.0437 10.5457 -4.4868 H 0 0 0 0 0 0 -9.5362 12.4280 -3.8690 H 0 0 0 0 0 0 -5.2350 9.3855 -2.3590 H 0 0 0 0 0 0 -5.8980 9.3873 -3.9759 H 0 0 0 0 0 0 -7.7519 7.8489 -3.2218 H 0 0 0 0 0 0 -7.0917 7.8508 -1.5986 H 0 0 0 0 0 0 -5.0269 7.0716 -3.3955 H 0 0 0 0 0 0 -3.6425 5.5991 -2.1803 H 0 0 0 0 0 0 -4.6591 1.7049 -5.0807 H 0 0 0 0 0 0 -0.3726 3.6885 -0.4838 H 0 0 0 0 0 0 -0.1682 1.6680 -1.9644 H 0 0 0 0 0 0 -1.8313 1.3722 -1.4597 H 0 0 0 0 0 0 -0.2497 -0.6351 0.9671 H 0 0 0 0 0 0 -0.1190 -0.6100 -0.7892 H 0 0 0 0 0 0 2.1305 -0.7663 0.7598 H 0 0 0 0 0 0 2.1174 0.2284 -0.7023 H 0 0 0 0 0 0 1.5346 1.1851 2.1381 H 0 0 0 0 0 0 2.7377 1.8379 1.0144 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01424441 > 25_R_30_24_27_26 > 0.00171933 > 8.5107e-05 > 1 > 23_R_20_24_43 > 25_R_30_24_27_26 $$$$ ZINC01424442 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.8192 2.1689 -0.6709 C 0 0 0 0 0 0 -5.4117 0.8666 -1.0191 C 0 0 0 0 0 0 -4.1104 0.4277 -0.7069 C 0 0 0 0 0 0 -3.2118 1.2904 -0.0443 C 0 0 0 0 0 0 -3.6227 2.5950 0.3022 C 0 0 0 0 0 0 -4.9243 3.0328 -0.0106 C 0 0 0 0 0 0 -1.8089 0.8210 0.2874 C 0 0 0 0 0 0 -0.8096 1.1691 -0.8248 C 0 0 0 0 0 0 0.5304 0.7050 -0.4891 N 0 0 0 0 0 0 1.5957 0.8887 -1.2783 C 0 0 0 0 0 0 1.5376 1.4649 -2.3604 O 0 0 0 0 0 0 2.8827 0.3215 -0.7543 C 0 0 0 0 0 0 2.9047 -1.0164 -0.3014 C 0 0 0 0 0 0 4.0988 -1.6196 0.1452 C 0 0 0 0 0 0 5.3031 -0.8694 0.1513 C 0 0 0 0 0 0 5.2789 0.4676 -0.2911 C 0 0 0 0 0 0 4.0890 1.0674 -0.7466 C 0 0 0 0 0 0 4.1645 2.7202 -1.2511 Cl 0 0 0 0 0 0 6.8310 -1.5054 0.6500 Cl 0 0 0 0 0 0 3.9699 -3.3511 0.6487 S 0 0 0 0 0 0 5.0742 -3.7226 1.5428 O 0 0 0 0 0 0 2.5789 -3.5893 1.0614 O 0 0 0 0 0 0 4.1769 -4.2243 -0.8157 N 0 0 2 0 0 0 5.4848 -4.2178 -1.4677 C 0 0 0 0 0 0 5.3874 -3.4626 -2.8024 C 0 0 2 0 0 0 4.8828 -4.0845 -3.5444 H 0 0 0 0 0 0 6.7331 -2.9841 -3.3640 C 0 0 0 0 0 0 6.5002 -1.5171 -3.7003 C 0 0 0 0 0 0 4.9837 -1.3818 -3.6790 C 0 0 0 0 0 0 4.6161 -2.2774 -2.6435 O 0 0 0 0 0 0 -6.8174 2.5054 -0.9111 H 0 0 0 0 0 0 -6.0980 0.2042 -1.5266 H 0 0 0 0 0 0 -3.8069 -0.5728 -0.9803 H 0 0 0 0 0 0 -2.9426 3.2663 0.8067 H 0 0 0 0 0 0 -5.2364 4.0325 0.2552 H 0 0 0 0 0 0 -1.8280 -0.2567 0.4563 H 0 0 0 0 0 0 -1.5004 1.2756 1.2300 H 0 0 0 0 0 0 -0.7887 2.2487 -0.9869 H 0 0 0 0 0 0 -1.1235 0.7157 -1.7671 H 0 0 0 0 0 0 0.6650 0.2333 0.3911 H 0 0 0 0 0 0 2.0020 -1.6093 -0.3278 H 0 0 0 0 0 0 6.1930 1.0429 -0.2881 H 0 0 0 0 0 0 3.4358 -3.9741 -1.4679 H 0 0 0 0 0 0 6.2216 -3.7624 -0.8074 H 0 0 0 0 0 0 5.8134 -5.2445 -1.6314 H 0 0 0 0 0 0 7.5491 -3.0885 -2.6476 H 0 0 0 0 0 0 6.9990 -3.5584 -4.2523 H 0 0 0 0 0 0 6.9329 -0.8872 -2.9218 H 0 0 0 0 0 0 6.9363 -1.2204 -4.6547 H 0 0 0 0 0 0 4.6510 -0.3637 -3.4732 H 0 0 0 0 0 0 4.5444 -1.7056 -4.6241 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01424442 > 25_S_30_24_27_26 > -4.14575 > 8.55212e-05 > 1 > 23_S_20_24_43 > 25_S_30_24_27_26 $$$$ ZINC01424445 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.1566 0.4445 -0.4541 C 0 0 0 0 0 0 -0.0952 0.5924 0.6411 C 0 0 0 0 0 0 -0.5888 1.4400 1.7975 C 0 0 0 0 0 0 -0.3900 2.8348 1.7893 C 0 0 0 0 0 0 -0.8531 3.6255 2.8584 C 0 0 0 0 0 0 -1.5309 3.0277 3.9485 C 0 0 0 0 0 0 -1.7184 1.6287 3.9540 C 0 0 0 0 0 0 -1.2551 0.8396 2.8840 C 0 0 0 0 0 0 -2.0124 3.7518 5.0730 N 0 0 0 0 0 0 -2.2568 5.0687 5.1992 C 0 0 0 0 0 0 -2.1068 5.9044 4.3123 O 0 0 0 0 0 0 -2.7720 5.4726 6.5521 C 0 0 0 0 0 0 -3.8562 4.7615 7.1156 C 0 0 0 0 0 0 -4.3973 5.1219 8.3676 C 0 0 0 0 0 0 -3.8526 6.2223 9.0763 C 0 0 0 0 0 0 -2.7747 6.9337 8.5140 C 0 0 0 0 0 0 -2.2298 6.5723 7.2662 C 0 0 0 0 0 0 -0.8747 7.4797 6.6895 Cl 0 0 0 0 0 0 -4.4239 6.7355 10.6254 Cl 0 0 0 0 0 0 -5.7718 4.1185 8.9742 S 0 0 0 0 0 0 -6.6842 4.9413 9.7786 O 0 0 0 0 0 0 -6.2912 3.3206 7.8547 O 0 0 0 0 0 0 -5.0118 3.0001 10.0259 N 0 0 1 0 0 0 -4.5953 3.4428 11.3522 C 0 0 0 0 0 0 -4.4641 2.2085 12.2498 C 0 0 1 0 0 0 -3.6224 1.5947 11.9246 H 0 0 0 0 0 0 -4.3277 2.5414 13.7403 C 0 0 0 0 0 0 -5.6956 2.2065 14.3015 C 0 0 0 0 0 0 -6.1283 1.0577 13.4027 C 0 0 0 0 0 0 -5.6713 1.4559 12.1187 O 0 0 0 0 0 0 -1.4395 1.4162 -0.8602 H 0 0 0 0 0 0 -0.7858 -0.1660 -1.2775 H 0 0 0 0 0 0 -2.0585 -0.0298 -0.0662 H 0 0 0 0 0 0 0.1961 -0.3908 1.0129 H 0 0 0 0 0 0 0.8081 1.0409 0.2255 H 0 0 0 0 0 0 0.1191 3.3074 0.9617 H 0 0 0 0 0 0 -0.6691 4.6888 2.8191 H 0 0 0 0 0 0 -2.2279 1.1445 4.7742 H 0 0 0 0 0 0 -1.4158 -0.2288 2.8984 H 0 0 0 0 0 0 -2.2391 3.1953 5.8799 H 0 0 0 0 0 0 -4.2980 3.9355 6.5766 H 0 0 0 0 0 0 -2.3515 7.7687 9.0531 H 0 0 0 0 0 0 -5.6396 2.2031 10.1571 H 0 0 0 0 0 0 -3.6570 3.9936 11.2913 H 0 0 0 0 0 0 -5.3509 4.1136 11.7651 H 0 0 0 0 0 0 -3.5756 1.8942 14.1934 H 0 0 0 0 0 0 -4.0348 3.5747 13.9303 H 0 0 0 0 0 0 -5.6747 1.9377 15.3580 H 0 0 0 0 0 0 -6.3737 3.0518 14.1752 H 0 0 0 0 0 0 -5.6341 0.1292 13.6931 H 0 0 0 0 0 0 -7.2062 0.8930 13.4135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01424445 > 25_R_30_24_27_26 > 6.40489 > 7.88972e-05 > 1 > 23_R_20_24_43 > 25_R_30_24_27_26 $$$$ ZINC01424446 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.8212 -4.9795 3.8634 C 0 0 0 0 0 0 -4.3173 -4.8353 4.1196 C 0 0 0 0 0 0 -3.8483 -3.4032 3.9510 C 0 0 0 0 0 0 -3.8435 -2.5248 5.0526 C 0 0 0 0 0 0 -3.4123 -1.1931 4.8997 C 0 0 0 0 0 0 -2.9773 -0.7241 3.6364 C 0 0 0 0 0 0 -2.9920 -1.6082 2.5362 C 0 0 0 0 0 0 -3.4233 -2.9392 2.6906 C 0 0 0 0 0 0 -2.5364 0.6028 3.3838 N 0 0 0 0 0 0 -2.2981 1.6183 4.2333 C 0 0 0 0 0 0 -2.4130 1.5704 5.4545 O 0 0 0 0 0 0 -1.8395 2.8750 3.5511 C 0 0 0 0 0 0 -0.7846 2.7924 2.6166 C 0 0 0 0 0 0 -0.3429 3.9255 1.9072 C 0 0 0 0 0 0 -0.9137 5.1919 2.1854 C 0 0 0 0 0 0 -1.9461 5.2829 3.1408 C 0 0 0 0 0 0 -2.4222 4.1406 3.8156 C 0 0 0 0 0 0 -3.7438 4.3436 4.9125 Cl 0 0 0 0 0 0 -0.3981 6.6526 1.4197 Cl 0 0 0 0 0 0 0.9318 3.6520 0.6588 S 0 0 0 0 0 0 2.1935 3.3899 1.3626 O 0 0 0 0 0 0 0.8476 4.6556 -0.4104 O 0 0 0 0 0 0 0.4802 2.1585 -0.0636 N 0 0 2 0 0 0 -0.6379 2.1066 -1.0048 C 0 0 0 0 0 0 -1.6040 0.9680 -0.6399 C 0 0 2 0 0 0 -1.0566 0.0298 -0.5359 H 0 0 0 0 0 0 -2.7357 0.7882 -1.6606 C 0 0 0 0 0 0 -3.9748 0.6593 -0.7997 C 0 0 0 0 0 0 -3.6172 1.5519 0.3762 C 0 0 0 0 0 0 -2.2458 1.2465 0.6076 O 0 0 0 0 0 0 -6.1411 -6.0139 3.9902 H 0 0 0 0 0 0 -6.3978 -4.3649 4.5553 H 0 0 0 0 0 0 -6.0789 -4.6720 2.8496 H 0 0 0 0 0 0 -3.7596 -5.4801 3.4393 H 0 0 0 0 0 0 -4.0774 -5.1765 5.1276 H 0 0 0 0 0 0 -4.1744 -2.8666 6.0228 H 0 0 0 0 0 0 -3.4328 -0.5546 5.7697 H 0 0 0 0 0 0 -2.6700 -1.2742 1.5607 H 0 0 0 0 0 0 -3.4285 -3.6030 1.8383 H 0 0 0 0 0 0 -2.3790 0.8245 2.4070 H 0 0 0 0 0 0 -0.3138 1.8406 2.4238 H 0 0 0 0 0 0 -2.3897 6.2452 3.3510 H 0 0 0 0 0 0 0.5623 1.3682 0.5708 H 0 0 0 0 0 0 -1.1610 3.0645 -1.0176 H 0 0 0 0 0 0 -0.2334 1.9597 -2.0071 H 0 0 0 0 0 0 -2.8250 1.6694 -2.2982 H 0 0 0 0 0 0 -2.5831 -0.0749 -2.3097 H 0 0 0 0 0 0 -4.8875 0.9699 -1.3097 H 0 0 0 0 0 0 -4.1022 -0.3711 -0.4646 H 0 0 0 0 0 0 -3.7170 2.6059 0.1108 H 0 0 0 0 0 0 -4.2359 1.3599 1.2533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01424446 > 25_S_30_24_27_26 > 1.11169 > 0.00010707 > 1 > 23_S_20_24_43 > 25_S_30_24_27_26 $$$$ ZINC01429128 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.3295 12.2179 0.9445 C 0 0 0 0 0 0 -6.1759 11.4834 0.0923 C 0 0 0 0 0 0 -5.8968 10.1312 -0.1874 C 0 0 0 0 0 0 -4.7661 9.5039 0.3794 C 0 0 0 0 0 0 -3.9236 10.2464 1.2373 C 0 0 0 0 0 0 -4.2026 11.5981 1.5167 C 0 0 0 0 0 0 -4.5351 8.2012 0.1136 N 0 0 0 0 0 0 -3.3648 7.4849 -0.1296 C 0 0 0 0 0 0 -3.4894 6.1207 -0.3326 N 0 0 0 0 0 0 -4.3686 5.6369 -0.2991 H 0 0 0 0 0 0 -2.4037 5.3072 -0.5807 C 0 0 0 0 0 0 -2.6739 4.0465 -0.7287 N 0 0 0 0 0 0 -1.5175 3.2590 -1.0428 N 0 0 0 0 0 0 -1.1828 2.4453 -0.1267 C 0 0 0 0 0 0 -0.0138 1.5404 -0.1975 C 0 0 0 0 0 0 0.8516 1.5462 -1.3166 C 0 0 0 0 0 0 1.9624 0.6806 -1.3690 C 0 0 0 0 0 0 2.2193 -0.1997 -0.3022 C 0 0 0 0 0 0 1.3659 -0.2136 0.8164 C 0 0 0 0 0 0 0.2551 0.6526 0.8684 C 0 0 0 0 0 0 3.8095 -1.4408 -0.3748 Br 0 0 0 0 0 0 -1.1389 5.9194 -0.6306 N 0 0 0 0 0 0 -1.0754 7.2076 -0.4338 C 0 0 0 0 0 0 -2.1897 8.0337 -0.1680 N 0 0 0 0 0 0 0.1835 7.8143 -0.4857 N 0 0 0 0 0 0 1.4104 7.0214 -0.3434 C 0 0 0 0 0 0 2.6505 7.7430 -0.8904 C 0 0 0 0 0 0 2.7521 9.0359 -0.3146 O 0 0 0 0 0 0 1.6414 9.8365 -0.6877 C 0 0 0 0 0 0 0.3446 9.2288 -0.1333 C 0 0 0 0 0 0 -5.5418 13.2559 1.1570 H 0 0 0 0 0 0 -7.0386 11.9596 -0.3503 H 0 0 0 0 0 0 -6.5557 9.5901 -0.8504 H 0 0 0 0 0 0 -3.0543 9.7815 1.6805 H 0 0 0 0 0 0 -3.5482 12.1575 2.1689 H 0 0 0 0 0 0 -5.4196 7.7615 -0.0770 H 0 0 0 0 0 0 -1.7698 2.3806 0.7951 H 0 0 0 0 0 0 0.6649 2.2207 -2.1411 H 0 0 0 0 0 0 2.6188 0.6912 -2.2267 H 0 0 0 0 0 0 1.5675 -0.8905 1.6336 H 0 0 0 0 0 0 -0.3905 0.6310 1.7347 H 0 0 0 0 0 0 1.5480 6.7979 0.7146 H 0 0 0 0 0 0 1.3191 6.0625 -0.8552 H 0 0 0 0 0 0 2.6085 7.8140 -1.9787 H 0 0 0 0 0 0 3.5486 7.1748 -0.6473 H 0 0 0 0 0 0 1.5903 9.9314 -1.7738 H 0 0 0 0 0 0 1.7795 10.8425 -0.2911 H 0 0 0 0 0 0 -0.4950 9.8181 -0.5045 H 0 0 0 0 0 0 0.3283 9.3123 0.9536 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 24 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 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01429128 > -30.5712 > 4.69528e-05 > 1 $$$$ ZINC01452831 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.2995 2.6591 -0.6293 C 0 0 0 0 0 0 3.8912 2.1206 -0.4098 C 0 0 0 0 0 0 2.9123 2.3196 -1.3115 C 0 0 0 0 0 0 1.6040 1.7536 -1.0785 C 0 0 0 0 0 0 1.4074 0.9090 -0.0398 C 0 0 0 0 0 0 2.5442 0.5062 0.8033 C 0 0 0 0 0 0 2.5011 -0.4834 1.5378 O 0 0 0 0 0 0 3.6532 1.3052 0.7311 N 0 0 0 0 0 0 4.5714 1.3788 1.8923 C 0 0 0 0 0 0 3.8811 1.4743 3.2520 C 0 0 0 0 0 0 3.0366 2.5706 3.5345 C 0 0 0 0 0 0 2.3528 2.6410 4.7633 C 0 0 0 0 0 0 2.5101 1.6170 5.7161 C 0 0 0 0 0 0 3.3593 0.5276 5.4436 C 0 0 0 0 0 0 4.0471 0.4575 4.2165 C 0 0 0 0 0 0 0.0216 0.3847 0.3214 C 0 0 2 0 0 0 0.0770 -0.7054 0.3342 H 0 0 0 0 0 0 -0.9827 0.7503 -0.7586 C 0 0 0 0 0 0 -0.6681 1.5700 -1.7868 C 0 0 0 0 0 0 0.5816 2.1247 -1.9207 O 0 0 0 0 0 0 -1.5184 1.9588 -2.8041 N 0 0 0 0 0 0 -2.2772 0.1580 -0.6402 C 0 0 0 0 0 0 -3.3355 -0.3098 -0.5881 N 0 0 0 0 0 0 -0.4119 0.8679 1.7048 C 0 0 0 0 0 0 -0.8193 2.2046 1.9022 C 0 0 0 0 0 0 -1.1578 2.6645 3.1894 C 0 0 0 0 0 0 -1.0834 1.7966 4.3077 C 0 0 0 0 0 0 -0.6744 0.4610 4.1036 C 0 0 0 0 0 0 -0.3491 -0.0005 2.8145 C 0 0 0 0 0 0 -0.5321 -0.8065 5.6715 Br 0 0 0 0 0 0 -1.3782 2.1795 5.5995 O 0 0 0 0 0 0 -1.7624 3.5252 5.8336 C 0 0 0 0 0 0 5.4905 2.8047 -1.6933 H 0 0 0 0 0 0 5.4225 3.6236 -0.1352 H 0 0 0 0 0 0 6.0655 1.9731 -0.2657 H 0 0 0 0 0 0 3.0923 2.9030 -2.2038 H 0 0 0 0 0 0 5.2190 0.5015 1.8699 H 0 0 0 0 0 0 5.2268 2.2464 1.8470 H 0 0 0 0 0 0 2.8963 3.3526 2.8025 H 0 0 0 0 0 0 1.6937 3.4710 4.9711 H 0 0 0 0 0 0 1.9692 1.6595 6.6507 H 0 0 0 0 0 0 3.4694 -0.2638 6.1708 H 0 0 0 0 0 0 4.6756 -0.3963 4.0087 H 0 0 0 0 0 0 -1.1998 2.5636 -3.5491 H 0 0 0 0 0 0 -2.4744 1.6350 -2.8848 H 0 0 0 0 0 0 -0.8601 2.8918 1.0688 H 0 0 0 0 0 0 -1.4613 3.6942 3.2945 H 0 0 0 0 0 0 -0.0139 -1.0206 2.6951 H 0 0 0 0 0 0 -0.9737 4.2209 5.5442 H 0 0 0 0 0 0 -2.6814 3.7758 5.3022 H 0 0 0 0 0 0 -1.9496 3.6643 6.8983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 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 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01452831 > 16_S_5_18_24_17 > 61.7389 > 0.000108611 > 1 > 16_S_5_18_24_17 $$$$ ZINC01455667 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.5914 1.0049 2.6415 C 0 0 0 0 0 0 -4.8082 1.8322 1.5082 O 0 0 0 0 0 0 -3.7330 2.1340 0.6981 C 0 0 0 0 0 0 -2.4363 1.6003 0.8838 C 0 0 0 0 0 0 -1.3913 1.9466 0.0039 C 0 0 0 0 0 0 -1.6230 2.8554 -1.0476 C 0 0 0 0 0 0 -2.9136 3.3984 -1.2523 C 0 0 0 0 0 0 -3.9589 3.0262 -0.3746 C 0 0 0 0 0 0 -5.2210 3.5222 -0.5715 O 0 0 0 0 0 0 -5.4112 4.8049 0.0007 C 0 0 0 0 0 0 -3.2222 4.2736 -2.2734 O 0 0 0 0 0 0 -2.1816 4.6868 -3.1467 C 0 0 0 0 0 0 -0.0354 1.3535 0.1823 C 0 0 0 0 0 0 0.9612 2.1817 0.2530 N 0 0 0 0 0 0 2.2672 1.7132 0.4424 C 0 0 0 0 0 0 3.3285 2.6406 0.4228 C 0 0 0 0 0 0 4.6551 2.2102 0.6210 C 0 0 0 0 0 0 4.9285 0.8475 0.8432 C 0 0 0 0 0 0 3.8758 -0.0854 0.8658 C 0 0 0 0 0 0 2.5483 0.3468 0.6661 C 0 0 0 0 0 0 1.3948 -0.6374 0.6874 C 0 0 2 0 0 0 1.6667 -1.3987 -0.0462 H 0 0 0 0 0 0 0.1309 -0.0388 0.2542 N 0 0 0 0 0 0 -0.8209 -0.9740 -0.3556 C 0 0 0 0 0 0 -0.7725 -0.9972 -1.8836 C 0 0 0 0 0 0 0.3008 -1.1709 -2.4582 O 0 0 0 0 0 0 -1.9279 -0.8386 -2.5430 N 0 0 0 0 0 0 -1.9488 -0.8677 -3.9352 N 0 0 0 0 0 0 1.2641 -1.3094 2.0494 C 0 0 0 0 0 0 0.9144 -0.5482 3.1864 C 0 0 0 0 0 0 0.7834 -1.1685 4.4438 C 0 0 0 0 0 0 1.0007 -2.5539 4.5709 C 0 0 0 0 0 0 1.3513 -3.3178 3.4411 C 0 0 0 0 0 0 1.4832 -2.6977 2.1833 C 0 0 0 0 0 0 6.5523 0.3212 1.0891 Cl 0 0 0 0 0 0 -5.5266 0.8969 3.1907 H 0 0 0 0 0 0 -4.2641 0.0062 2.3496 H 0 0 0 0 0 0 -3.8591 1.4426 3.3214 H 0 0 0 0 0 0 -2.2191 0.9211 1.6943 H 0 0 0 0 0 0 -0.7957 3.1075 -1.6943 H 0 0 0 0 0 0 -4.7471 5.5456 -0.4466 H 0 0 0 0 0 0 -6.4375 5.1306 -0.1671 H 0 0 0 0 0 0 -5.2371 4.7846 1.0775 H 0 0 0 0 0 0 -2.5843 5.3864 -3.8790 H 0 0 0 0 0 0 -1.3855 5.1993 -2.6050 H 0 0 0 0 0 0 -1.7620 3.8422 -3.6948 H 0 0 0 0 0 0 3.1257 3.6885 0.2561 H 0 0 0 0 0 0 5.4637 2.9255 0.6047 H 0 0 0 0 0 0 4.0880 -1.1295 1.0417 H 0 0 0 0 0 0 -0.6087 -1.9882 -0.0151 H 0 0 0 0 0 0 -1.8357 -0.7813 -0.0135 H 0 0 0 0 0 0 -2.7999 -0.6932 -2.0528 H 0 0 0 0 0 0 -1.9430 0.0867 -4.2909 H 0 0 0 0 0 0 -1.0818 -1.3087 -4.2470 H 0 0 0 0 0 0 0.7566 0.5174 3.0939 H 0 0 0 0 0 0 0.5223 -0.5801 5.3116 H 0 0 0 0 0 0 0.9041 -3.0295 5.5363 H 0 0 0 0 0 0 1.5225 -4.3801 3.5406 H 0 0 0 0 0 0 1.7551 -3.2935 1.3237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC01455667 > 21_R_23_20_29_22 > 8.1328 > 8.84792e-05 > 1 > 21_R_23_20_29_22 $$$$ ZINC01455668 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.3773 -0.0410 2.2324 C 0 0 0 0 0 0 -0.6780 0.7106 1.0658 O 0 0 0 0 0 0 0.3042 0.8454 0.1059 C 0 0 0 0 0 0 1.5482 0.1730 0.1594 C 0 0 0 0 0 0 2.5176 0.3877 -0.8389 C 0 0 0 0 0 0 2.2415 1.2446 -1.9227 C 0 0 0 0 0 0 0.9980 1.9150 -2.0032 C 0 0 0 0 0 0 0.0410 1.7095 -0.9834 C 0 0 0 0 0 0 -1.1525 2.3805 -1.0522 O 0 0 0 0 0 0 -2.2116 1.5872 -1.5602 C 0 0 0 0 0 0 0.6540 2.7699 -3.0303 O 0 0 0 0 0 0 1.5531 2.9171 -4.1184 C 0 0 0 0 0 0 3.8325 -0.3078 -0.7434 C 0 0 0 0 0 0 3.7941 -1.6010 -0.8354 N 0 0 0 0 0 0 4.9684 -2.3591 -0.8283 C 0 0 0 0 0 0 4.8634 -3.7605 -0.9381 C 0 0 0 0 0 0 6.0200 -4.5635 -0.9592 C 0 0 0 0 0 0 7.2915 -3.9674 -0.8735 C 0 0 0 0 0 0 7.4054 -2.5697 -0.7637 C 0 0 0 0 0 0 6.2456 -1.7647 -0.7351 C 0 0 0 0 0 0 6.3401 -0.2544 -0.6043 C 0 0 1 0 0 0 6.8205 0.0794 -1.5249 H 0 0 0 0 0 0 5.0301 0.4140 -0.5839 N 0 0 0 0 0 0 5.0488 1.8628 -0.3188 C 0 0 0 0 0 0 4.5450 2.3085 1.0630 C 0 0 0 0 0 0 4.0758 1.4979 1.8623 O 0 0 0 0 0 0 4.6323 3.6153 1.3437 N 0 0 0 0 0 0 4.1951 4.1005 2.5742 N 0 0 0 0 0 0 7.2539 0.1223 0.5622 C 0 0 0 0 0 0 6.8572 -0.1477 1.8897 C 0 0 0 0 0 0 7.6917 0.2049 2.9672 C 0 0 0 0 0 0 8.9328 0.8230 2.7231 C 0 0 0 0 0 0 9.3388 1.0876 1.4010 C 0 0 0 0 0 0 8.5024 0.7381 0.3229 C 0 0 0 0 0 0 8.7098 -4.9479 -0.9046 Cl 0 0 0 0 0 0 -0.1987 -1.0905 1.9948 H 0 0 0 0 0 0 0.4894 0.3643 2.7569 H 0 0 0 0 0 0 -1.2252 0.0017 2.9158 H 0 0 0 0 0 0 1.7976 -0.4938 0.9713 H 0 0 0 0 0 0 2.9958 1.3660 -2.6842 H 0 0 0 0 0 0 -3.1167 2.1900 -1.6306 H 0 0 0 0 0 0 -1.9785 1.2140 -2.5585 H 0 0 0 0 0 0 -2.4258 0.7372 -0.9113 H 0 0 0 0 0 0 2.4985 3.3561 -3.7973 H 0 0 0 0 0 0 1.7442 1.9625 -4.6106 H 0 0 0 0 0 0 1.1140 3.5866 -4.8580 H 0 0 0 0 0 0 3.8897 -4.2233 -1.0097 H 0 0 0 0 0 0 5.9322 -5.6364 -1.0432 H 0 0 0 0 0 0 8.3846 -2.1204 -0.6896 H 0 0 0 0 0 0 6.0602 2.2508 -0.4406 H 0 0 0 0 0 0 4.4687 2.3852 -1.0769 H 0 0 0 0 0 0 5.0284 4.2692 0.6843 H 0 0 0 0 0 0 3.1980 4.3014 2.5146 H 0 0 0 0 0 0 4.2993 3.3473 3.2557 H 0 0 0 0 0 0 5.9017 -0.6178 2.0810 H 0 0 0 0 0 0 7.3766 0.0004 3.9803 H 0 0 0 0 0 0 9.5737 1.0909 3.5507 H 0 0 0 0 0 0 10.2942 1.5570 1.2154 H 0 0 0 0 0 0 8.8272 0.9430 -0.6869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC01455668 > 21_S_23_20_29_22 > 11.2595 > 6.42225e-05 > 1 > 21_S_23_20_29_22 $$$$ ZINC01489430 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.6268 12.3655 -3.4538 C 0 0 0 0 0 0 5.3916 12.1441 -2.6527 C 0 0 0 0 0 0 4.6231 11.0426 -2.4061 C 0 0 0 0 0 0 3.5964 11.5473 -1.5601 C 0 0 0 0 0 0 3.7288 12.8368 -1.3161 N 0 0 0 0 0 0 4.8779 13.2283 -2.0126 O 0 0 0 0 0 0 2.5183 10.8280 -0.9993 N 0 0 0 0 0 0 2.2223 9.5266 -1.1220 C 0 0 0 0 0 0 2.8799 8.7247 -1.7787 O 0 0 0 0 0 0 1.1091 9.2051 -0.4435 N 0 0 0 0 0 0 0.4470 7.9496 -0.3358 C 0 0 0 0 0 0 1.0506 6.7046 -0.6412 C 0 0 0 0 0 0 0.3256 5.5068 -0.4937 C 0 0 0 0 0 0 -1.0088 5.5340 -0.0381 C 0 0 0 0 0 0 -1.6048 6.7667 0.2872 C 0 0 0 0 0 0 -0.8836 7.9666 0.1411 C 0 0 0 0 0 0 -1.6467 9.4631 0.5538 Cl 0 0 0 0 0 0 -1.7285 4.3780 0.1211 O 0 0 0 0 0 0 -1.9105 3.5904 -0.9885 C 0 0 0 0 0 0 -2.7367 4.0253 -2.0385 C 0 0 0 0 0 0 -2.8998 3.1900 -3.1539 C 0 0 0 0 0 0 -2.3039 1.9886 -3.2644 N 0 0 0 0 0 0 -1.5133 1.5558 -2.2604 C 0 0 0 0 0 0 -1.2889 2.3283 -1.0941 C 0 0 0 0 0 0 -0.4580 1.8432 -0.0640 C 0 0 0 0 0 0 0.1687 0.5799 -0.1820 C 0 0 0 0 0 0 -0.0473 -0.1969 -1.3426 C 0 0 0 0 0 0 -0.8870 0.3013 -2.3673 C 0 0 0 0 0 0 0.5882 -1.4200 -1.4053 O 0 0 0 0 0 0 0.3960 -2.2263 -2.5572 C 0 0 0 0 0 0 0.9952 0.0474 0.7840 O 0 0 0 0 0 0 1.2384 0.7996 1.9629 C 0 0 0 0 0 0 6.4494 13.1020 -4.2374 H 0 0 0 0 0 0 7.4345 12.7323 -2.8206 H 0 0 0 0 0 0 6.9576 11.4403 -3.9252 H 0 0 0 0 0 0 4.7700 10.0364 -2.7712 H 0 0 0 0 0 0 1.9146 11.3979 -0.4343 H 0 0 0 0 0 0 0.6091 9.9594 -0.0009 H 0 0 0 0 0 0 2.0720 6.6375 -0.9848 H 0 0 0 0 0 0 0.8007 4.5658 -0.7321 H 0 0 0 0 0 0 -2.6211 6.7920 0.6512 H 0 0 0 0 0 0 -3.2356 4.9821 -1.9924 H 0 0 0 0 0 0 -3.5256 3.4935 -3.9807 H 0 0 0 0 0 0 -0.3143 2.4568 0.8104 H 0 0 0 0 0 0 -1.0768 -0.2604 -3.2655 H 0 0 0 0 0 0 0.9640 -3.1500 -2.4475 H 0 0 0 0 0 0 -0.6530 -2.4974 -2.6831 H 0 0 0 0 0 0 0.7524 -1.7252 -3.4581 H 0 0 0 0 0 0 1.9086 0.2385 2.6141 H 0 0 0 0 0 0 1.7204 1.7516 1.7367 H 0 0 0 0 0 0 0.3168 0.9812 2.5174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01489430 > -53.5352 > 0.000116914 > 1 $$$$ ZINC01489601 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.6645 2.0226 -0.6911 C 0 0 0 0 0 0 -0.2851 1.4154 -0.5457 C 0 0 0 0 0 0 0.8588 2.2285 -0.4911 C 0 0 0 0 0 0 2.1083 1.6018 -0.3678 C 0 0 0 0 0 0 2.1729 0.1900 -0.2938 C 0 0 0 0 0 0 0.9569 -0.5494 -0.3205 C 0 0 0 0 0 0 -0.2322 0.0690 -0.4746 N 0 0 0 0 0 0 0.9130 -1.9642 -0.3136 N 0 0 0 0 0 0 1.5573 -2.8431 0.4677 C 0 0 0 0 0 0 2.4085 -2.5458 1.3062 O 0 0 0 0 0 0 1.1471 -4.2748 0.2775 C 0 0 0 0 0 0 0.8122 -4.7786 -1.0009 C 0 0 0 0 0 0 0.4483 -6.1303 -1.1638 C 0 0 0 0 0 0 0.4216 -7.0066 -0.0508 C 0 0 0 0 0 0 0.7717 -6.5026 1.2167 C 0 0 0 0 0 0 1.1370 -5.1527 1.3817 C 0 0 0 0 0 0 0.0785 -8.3387 -0.1187 O 0 0 0 0 0 0 -0.2717 -8.8782 -1.3846 C 0 0 0 0 0 0 3.4287 -0.4626 -0.1692 N 0 0 0 0 0 0 4.5574 -0.1755 -0.8326 C 0 0 0 0 0 0 4.6629 0.7701 -1.6115 O 0 0 0 0 0 0 5.7372 -1.0512 -0.5166 C 0 0 0 0 0 0 5.5761 -2.4167 -0.1850 C 0 0 0 0 0 0 6.6968 -3.2236 0.0955 C 0 0 0 0 0 0 8.0046 -2.6821 0.0386 C 0 0 0 0 0 0 8.1613 -1.3266 -0.3094 C 0 0 0 0 0 0 7.0420 -0.5187 -0.5888 C 0 0 0 0 0 0 9.1534 -3.3970 0.2976 O 0 0 0 0 0 0 9.0238 -4.7620 0.6663 C 0 0 0 0 0 0 0.7248 4.2430 -0.5908 Br 0 0 0 0 0 0 -1.8726 2.6872 0.1474 H 0 0 0 0 0 0 -1.7245 2.6027 -1.6120 H 0 0 0 0 0 0 -2.4388 1.2555 -0.7192 H 0 0 0 0 0 0 2.9998 2.2098 -0.3245 H 0 0 0 0 0 0 0.1430 -2.3552 -0.8291 H 0 0 0 0 0 0 0.8434 -4.1417 -1.8732 H 0 0 0 0 0 0 0.1994 -6.4740 -2.1562 H 0 0 0 0 0 0 0.7627 -7.1631 2.0718 H 0 0 0 0 0 0 1.4095 -4.7904 2.3635 H 0 0 0 0 0 0 -1.1487 -8.3811 -1.8012 H 0 0 0 0 0 0 0.5560 -8.8061 -2.0914 H 0 0 0 0 0 0 -0.5155 -9.9344 -1.2702 H 0 0 0 0 0 0 3.4427 -1.2844 0.4288 H 0 0 0 0 0 0 4.5957 -2.8664 -0.1467 H 0 0 0 0 0 0 6.5250 -4.2583 0.3492 H 0 0 0 0 0 0 9.1535 -0.9030 -0.3639 H 0 0 0 0 0 0 7.1863 0.5181 -0.8595 H 0 0 0 0 0 0 8.4463 -4.8739 1.5848 H 0 0 0 0 0 0 8.5582 -5.3467 -0.1282 H 0 0 0 0 0 0 10.0136 -5.1812 0.8466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01489601 > -25.6154 > 6.91732e-05 > 1 $$$$ ZINC01492697 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.0510 -4.5864 -1.2966 C 0 0 0 0 0 0 -1.8106 -5.9664 -1.4563 C 0 0 0 0 0 0 -1.0554 -6.6684 -0.4989 C 0 0 0 0 0 0 -0.5452 -5.9926 0.6245 C 0 0 0 0 0 0 -0.7843 -4.6132 0.7872 C 0 0 0 0 0 0 -1.5261 -3.8953 -0.1778 C 0 0 0 0 0 0 -1.7810 -2.4301 0.0205 C 0 0 0 0 0 0 -1.8490 -1.9262 1.1394 O 0 0 0 0 0 0 -1.8417 -1.6849 -1.0908 N 0 0 0 0 0 0 -2.1081 -0.2504 -1.0841 C 0 0 0 0 0 0 -0.9098 0.5615 -0.5338 C 0 0 0 0 0 0 -1.3728 2.7559 -1.6223 C 0 0 0 0 0 0 -1.7617 4.2232 -1.3642 C 0 0 0 0 0 0 -0.8321 4.8466 -0.4278 N 0 0 0 0 0 0 -0.6569 4.1288 0.8322 C 0 0 0 0 0 0 -0.2593 2.6649 0.5786 C 0 0 0 0 0 0 -0.1156 5.9514 -0.7602 C 0 0 0 0 0 0 -0.7879 7.0643 -1.3118 C 0 0 0 0 0 0 -0.0823 8.2273 -1.6699 C 0 0 0 0 0 0 1.3108 8.2863 -1.4967 C 0 0 0 0 0 0 2.0031 7.1811 -0.9705 C 0 0 0 0 0 0 1.2929 6.0131 -0.5799 C 0 0 0 0 0 0 1.9729 4.9274 -0.0644 O 0 0 0 0 0 0 3.3006 5.2093 0.3720 C 0 0 0 0 0 0 4.0385 6.0134 -0.7132 C 0 0 1 0 0 0 3.9912 5.4632 -1.6553 H 0 0 0 0 0 0 3.3704 7.2638 -0.8448 O 0 0 0 0 0 0 5.5063 6.2985 -0.3471 C 0 0 0 0 0 0 6.2589 6.5172 -1.5243 O 0 0 0 0 0 0 -0.9304 9.5756 -2.3292 Cl 0 0 0 0 0 0 -0.8250 -7.9915 -0.6568 F 0 0 0 0 0 0 -2.6539 -4.0776 -2.0340 H 0 0 0 0 0 0 -2.2100 -6.4975 -2.3083 H 0 0 0 0 0 0 0.0248 -6.5392 1.3618 H 0 0 0 0 0 0 -0.3964 -4.1073 1.6606 H 0 0 0 0 0 0 -1.7417 -2.1700 -1.9716 H 0 0 0 0 0 0 -3.0044 -0.0667 -0.4870 H 0 0 0 0 0 0 -2.3474 0.0426 -2.1064 H 0 0 0 0 0 0 -0.0404 0.4480 -1.1842 H 0 0 0 0 0 0 -0.6126 0.1541 0.4335 H 0 0 0 0 0 0 -0.4341 2.7230 -2.1794 H 0 0 0 0 0 0 -2.1316 2.2996 -2.2580 H 0 0 0 0 0 0 -2.7730 4.2907 -0.9588 H 0 0 0 0 0 0 -1.7757 4.7638 -2.3131 H 0 0 0 0 0 0 -1.5941 4.1745 1.3896 H 0 0 0 0 0 0 0.0822 4.6208 1.4674 H 0 0 0 0 0 0 -0.2218 2.1362 1.5327 H 0 0 0 0 0 0 0.7462 2.6212 0.1558 H 0 0 0 0 0 0 -1.8587 7.0484 -1.4489 H 0 0 0 0 0 0 1.8535 9.1761 -1.7826 H 0 0 0 0 0 0 3.8109 4.2644 0.5599 H 0 0 0 0 0 0 3.2755 5.7566 1.3157 H 0 0 0 0 0 0 5.5818 7.1554 0.3243 H 0 0 0 0 0 0 5.9460 5.4443 0.1695 H 0 0 0 0 0 0 7.1032 6.8788 -1.2947 H 0 0 0 0 0 0 -1.2188 2.0029 -0.3466 N 0 3 0 0 0 0 -2.1088 2.0571 0.1278 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 56 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01492697 > 25_S_27_24_28_26 > 62.1362 > 0.000106211 > 1 > 25_S_27_24_28_26 $$$$ ZINC01512680 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.5054 7.9131 -3.9906 C 0 0 0 0 0 0 10.0340 8.0204 -2.5571 C 0 0 0 0 0 0 8.8012 7.7020 -2.1242 C 0 0 0 0 0 0 8.3060 7.8120 -0.6933 C 0 0 0 0 0 0 6.9780 8.4107 -0.6232 N 0 0 0 0 0 0 6.6518 9.7649 -0.6678 C 0 0 0 0 0 0 7.5140 10.9407 -0.7851 C 0 0 0 0 0 0 8.7374 10.8739 -0.8662 O 0 0 0 0 0 0 6.8376 12.1042 -0.7978 N 0 0 0 0 0 0 7.3855 12.9437 -0.8762 H 0 0 0 0 0 0 5.4918 12.2738 -0.7170 C 0 0 0 0 0 0 5.0231 13.4102 -0.7435 O 0 0 0 0 0 0 4.7100 11.1545 -0.6097 N 0 0 0 0 0 0 5.3035 9.8639 -0.5851 C 0 0 0 0 0 0 4.7223 8.6068 -0.4943 N 0 0 0 0 0 0 5.7763 7.7878 -0.5252 C 0 0 0 0 0 0 5.7082 6.3975 -0.4748 N 0 0 0 0 0 0 4.5292 5.7857 -0.4130 N 0 0 0 0 0 0 4.5232 4.5027 -0.3513 C 0 0 0 0 0 0 3.3287 3.6887 -0.2852 C 0 0 0 0 0 0 3.4167 2.3421 -0.2036 C 0 0 0 0 0 0 2.3271 1.3516 -0.1790 C 0 0 0 0 0 0 2.4447 0.2393 0.6822 C 0 0 0 0 0 0 1.4257 -0.7313 0.7461 C 0 0 0 0 0 0 0.2760 -0.5988 -0.0546 C 0 0 0 0 0 0 0.1496 0.5044 -0.9192 C 0 0 0 0 0 0 1.1700 1.4734 -0.9807 C 0 0 0 0 0 0 1.5660 4.6200 -0.2824 Br 0 0 0 0 0 0 3.2546 11.2797 -0.5214 C 0 0 0 0 0 0 11.2915 8.6004 -1.5243 Cl 0 0 0 0 0 0 9.7081 7.5624 -4.6462 H 0 0 0 0 0 0 10.8380 8.8873 -4.3502 H 0 0 0 0 0 0 11.3411 7.2169 -4.0634 H 0 0 0 0 0 0 8.0819 7.3305 -2.8398 H 0 0 0 0 0 0 8.9889 8.3994 -0.0797 H 0 0 0 0 0 0 8.2874 6.8191 -0.2464 H 0 0 0 0 0 0 6.5771 5.8871 -0.4911 H 0 0 0 0 0 0 5.4509 3.9282 -0.3459 H 0 0 0 0 0 0 4.4014 1.8972 -0.1790 H 0 0 0 0 0 0 3.3180 0.1279 1.3081 H 0 0 0 0 0 0 1.5247 -1.5758 1.4124 H 0 0 0 0 0 0 -0.5079 -1.3408 -0.0057 H 0 0 0 0 0 0 -0.7304 0.6100 -1.5369 H 0 0 0 0 0 0 1.0597 2.3047 -1.6610 H 0 0 0 0 0 0 2.9752 11.8796 0.3456 H 0 0 0 0 0 0 2.8597 11.7678 -1.4132 H 0 0 0 0 0 0 2.7586 10.3133 -0.4268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01512680 > -12.2487 > 6.7203e-05 > 1 $$$$ ZINC01534065 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -0.7396 7.4902 0.6589 C 0 0 0 0 0 0 -0.2067 6.2051 1.3025 C 0 0 0 0 0 0 -1.3131 5.1695 1.5519 C 0 0 0 0 0 0 -0.7802 3.8784 2.1905 C 0 0 0 0 0 0 -1.8556 2.8593 2.4111 C 0 0 0 0 0 0 -2.5948 2.8284 3.5140 N 0 0 0 0 0 0 -3.4808 1.7780 3.3172 C 0 0 0 0 0 0 -3.2648 1.2137 2.0809 C 0 0 0 0 0 0 -2.2138 1.9300 1.4994 N 0 0 0 0 0 0 -1.6532 1.7344 0.1640 C 0 0 0 0 0 0 -0.2272 1.2082 0.1770 C 0 0 0 0 0 0 0.7569 1.8355 -0.6168 C 0 0 0 0 0 0 2.0681 1.3264 -0.6557 C 0 0 0 0 0 0 2.3992 0.1734 0.0844 C 0 0 0 0 0 0 1.4231 -0.4487 0.8893 C 0 0 0 0 0 0 0.1146 0.0689 0.9370 C 0 0 0 0 0 0 3.7079 -0.3524 0.0266 N 0 0 0 0 0 0 4.5738 -0.3556 1.1117 C 0 0 0 0 0 0 4.4221 0.0908 2.4406 C 0 0 0 0 0 0 5.4889 -0.0354 3.3491 C 0 0 0 0 0 0 6.7038 -0.6048 2.9235 C 0 0 0 0 0 0 6.8525 -1.0452 1.5923 C 0 0 0 0 0 0 5.7951 -0.9293 0.6591 C 0 0 0 0 0 0 5.6367 -1.2656 -0.7197 C 0 0 0 0 0 0 4.3579 -0.9168 -1.0877 C 0 0 0 0 0 0 3.7472 -1.1076 -2.4201 C 0 0 0 0 0 0 2.4278 -1.1246 -2.6616 N 0 0 0 0 0 0 2.3712 -1.3112 -3.9921 N 0 5 0 0 0 0 3.6141 -1.4212 -4.4890 N 0 0 0 0 0 0 4.5155 -1.3014 -3.5010 N 0 0 0 0 0 0 -3.9853 0.0832 1.4146 C 0 0 0 0 0 0 -3.1436 -1.0255 1.1820 O 0 0 0 0 0 0 -4.6518 1.3296 4.4641 Cl 0 0 0 0 0 0 -1.2023 7.2853 -0.3072 H 0 0 0 0 0 0 -1.4852 7.9703 1.2934 H 0 0 0 0 0 0 0.0667 8.2055 0.4942 H 0 0 0 0 0 0 0.2848 6.4507 2.2449 H 0 0 0 0 0 0 0.5613 5.7728 0.6590 H 0 0 0 0 0 0 -1.8050 4.9305 0.6086 H 0 0 0 0 0 0 -2.0804 5.5965 2.1994 H 0 0 0 0 0 0 -0.3302 4.1068 3.1572 H 0 0 0 0 0 0 0.0201 3.4527 1.5885 H 0 0 0 0 0 0 -1.6999 2.6832 -0.3703 H 0 0 0 0 0 0 -2.2671 1.0367 -0.4037 H 0 0 0 0 0 0 0.5101 2.6912 -1.2275 H 0 0 0 0 0 0 2.8073 1.7898 -1.2930 H 0 0 0 0 0 0 1.6715 -1.3366 1.4513 H 0 0 0 0 0 0 -0.6319 -0.4291 1.5383 H 0 0 0 0 0 0 3.4851 0.5272 2.7519 H 0 0 0 0 0 0 5.3746 0.3038 4.3690 H 0 0 0 0 0 0 7.5252 -0.7037 3.6190 H 0 0 0 0 0 0 7.7871 -1.4792 1.2713 H 0 0 0 0 0 0 6.3796 -1.7223 -1.3556 H 0 0 0 0 0 0 -4.8267 -0.2423 2.0273 H 0 0 0 0 0 0 -4.4062 0.4193 0.4664 H 0 0 0 0 0 0 -3.5962 -1.6606 0.6466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 28 -1 M END > ZINC01534065 > 32.1713 > 8.57631e-05 > 1 $$$$ ZINC01534067 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.5772 -4.5903 -2.6624 C 0 0 0 0 0 0 -1.0786 -3.9817 -1.3467 C 0 0 0 0 0 0 -0.7501 -2.4870 -1.4780 C 0 0 0 0 0 0 -0.2520 -1.8711 -0.1618 C 0 0 0 0 0 0 0.0528 -0.4116 -0.2906 C 0 0 0 0 0 0 1.2305 0.0415 -0.7010 N 0 0 0 0 0 0 1.1056 1.4275 -0.6586 C 0 0 0 0 0 0 -0.1603 1.7671 -0.2401 C 0 0 0 0 0 0 -0.8456 0.5635 -0.0471 N 0 0 0 0 0 0 -2.2487 0.3994 0.3280 C 0 0 0 0 0 0 -2.5512 0.5207 1.8156 C 0 0 0 0 0 0 -3.8647 0.2466 2.2539 C 0 0 0 0 0 0 -4.2496 0.5361 3.5763 C 0 0 0 0 0 0 -3.3198 1.1159 4.4600 C 0 0 0 0 0 0 -1.9849 1.3079 4.0604 C 0 0 0 0 0 0 -1.6004 1.0049 2.7427 C 0 0 0 0 0 0 -3.7432 1.5744 5.7173 N 0 0 0 0 0 0 -3.9140 0.7573 6.8240 C 0 0 0 0 0 0 -4.3172 1.5080 7.8934 C 0 0 0 0 0 0 -4.4018 2.8625 7.4312 C 0 0 0 0 0 0 -4.0464 2.8989 6.0449 C 0 0 0 0 0 0 -4.0533 4.1156 5.3153 C 0 0 0 0 0 0 -4.3996 5.3056 5.9884 C 0 0 0 0 0 0 -4.7468 5.2924 7.3514 C 0 0 0 0 0 0 -4.7504 4.0785 8.0618 C 0 0 0 0 0 0 -3.7201 4.1984 3.8810 C 0 0 0 0 0 0 -2.5968 4.7812 3.4404 N 0 0 0 0 0 0 -2.7323 4.7108 2.1028 N 0 5 0 0 0 0 -3.9002 4.1217 1.7961 N 0 0 0 0 0 0 -4.5662 3.8050 2.9206 N 0 0 0 0 0 0 -0.7539 3.1252 0.0027 C 0 0 0 0 0 0 -0.4418 3.6100 1.2841 O 0 0 0 0 0 0 2.3744 2.4748 -1.0851 Cl 0 0 0 0 0 0 -1.8012 -5.6503 -2.5411 H 0 0 0 0 0 0 -2.4864 -4.0959 -3.0064 H 0 0 0 0 0 0 -0.8275 -4.4970 -3.4488 H 0 0 0 0 0 0 -0.1920 -4.5226 -1.0127 H 0 0 0 0 0 0 -1.8357 -4.1240 -0.5744 H 0 0 0 0 0 0 -1.6338 -1.9467 -1.8192 H 0 0 0 0 0 0 0.0113 -2.3424 -2.2462 H 0 0 0 0 0 0 0.6600 -2.3763 0.1578 H 0 0 0 0 0 0 -0.9727 -2.0233 0.6418 H 0 0 0 0 0 0 -2.8381 1.1500 -0.1982 H 0 0 0 0 0 0 -2.6140 -0.5596 -0.0356 H 0 0 0 0 0 0 -4.6058 -0.1072 1.5535 H 0 0 0 0 0 0 -5.2755 0.3992 3.8822 H 0 0 0 0 0 0 -1.2740 1.7731 4.7267 H 0 0 0 0 0 0 -0.5950 1.2531 2.4366 H 0 0 0 0 0 0 -3.7217 -0.3037 6.7515 H 0 0 0 0 0 0 -4.5268 1.1623 8.8940 H 0 0 0 0 0 0 -4.3942 6.2348 5.4334 H 0 0 0 0 0 0 -5.0088 6.2169 7.8458 H 0 0 0 0 0 0 -5.0179 4.0723 9.1070 H 0 0 0 0 0 0 -0.3848 3.8392 -0.7331 H 0 0 0 0 0 0 -1.8378 3.1178 -0.1032 H 0 0 0 0 0 0 -1.2719 4.0554 1.6159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 28 -1 M END > ZINC01534067 > -1.01439 > 7.29615e-05 > 1 $$$$ ZINC01534986 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.1346 6.4753 1.4877 C 0 0 0 0 0 0 1.8759 5.7042 1.0759 C 0 0 0 0 0 0 2.1912 4.2777 0.5999 C 0 0 0 0 0 0 0.9224 3.4994 0.1962 C 0 0 0 0 0 0 1.1618 2.0387 -0.2207 C 0 0 0 0 0 0 2.3856 1.6043 -0.3771 N 0 0 0 0 0 0 2.5497 0.2565 -0.7229 C 0 0 0 0 0 0 3.7955 -0.3990 -0.9337 C 0 0 0 0 0 0 3.6173 -1.7261 -1.2525 C 0 0 0 0 0 0 1.9200 -2.1797 -1.2943 S 0 0 0 0 0 0 1.4693 -0.5527 -0.8787 C 0 0 0 0 0 0 0.0876 -0.0909 -0.7110 C 0 0 0 0 0 0 -0.8671 -0.8586 -0.8466 O 0 0 0 0 0 0 -0.0178 1.2352 -0.4023 N 0 0 0 0 0 0 -1.3641 1.8276 -0.2341 C 0 0 0 0 0 0 -1.8401 1.9245 1.2125 C 0 0 0 0 0 0 -1.6540 0.8615 2.1220 C 0 0 0 0 0 0 -2.0564 0.9982 3.4640 C 0 0 0 0 0 0 -2.6454 2.1955 3.9215 C 0 0 0 0 0 0 -2.8685 3.2373 2.9984 C 0 0 0 0 0 0 -2.4699 3.1055 1.6557 C 0 0 0 0 0 0 -3.0126 2.3494 5.3370 C 0 0 0 0 0 0 -4.1496 1.6620 5.8175 C 0 0 0 0 0 0 -4.5481 1.7678 7.1642 C 0 0 0 0 0 0 -3.8080 2.5645 8.0564 C 0 0 0 0 0 0 -2.6696 3.2530 7.5968 C 0 0 0 0 0 0 -2.2718 3.1515 6.2472 C 0 0 0 0 0 0 -0.7811 4.0475 5.7564 S 0 0 0 0 0 0 -1.1342 5.0373 4.7305 O 0 0 0 0 0 0 -0.0369 4.4542 6.9560 O 0 0 0 0 0 0 0.1766 2.8768 4.9783 N 0 0 0 0 0 0 3.8328 6.5681 0.6552 H 0 0 0 0 0 0 2.8815 7.4822 1.8213 H 0 0 0 0 0 0 3.6538 5.9772 2.3071 H 0 0 0 0 0 0 1.3625 6.2525 0.2848 H 0 0 0 0 0 0 1.1868 5.6686 1.9216 H 0 0 0 0 0 0 2.7113 3.7425 1.3963 H 0 0 0 0 0 0 2.8816 4.3217 -0.2443 H 0 0 0 0 0 0 0.4415 4.0279 -0.6268 H 0 0 0 0 0 0 0.2446 3.5277 1.0468 H 0 0 0 0 0 0 4.7469 0.1064 -0.8463 H 0 0 0 0 0 0 4.3739 -2.4677 -1.4645 H 0 0 0 0 0 0 -1.4204 2.8017 -0.7187 H 0 0 0 0 0 0 -2.1151 1.2448 -0.7710 H 0 0 0 0 0 0 -1.2021 -0.0665 1.8020 H 0 0 0 0 0 0 -1.8952 0.1806 4.1529 H 0 0 0 0 0 0 -3.3270 4.1595 3.3282 H 0 0 0 0 0 0 -2.6345 3.9289 0.9754 H 0 0 0 0 0 0 -4.7256 1.0468 5.1406 H 0 0 0 0 0 0 -5.4222 1.2355 7.5121 H 0 0 0 0 0 0 -4.1094 2.6459 9.0912 H 0 0 0 0 0 0 -2.0934 3.8618 8.2787 H 0 0 0 0 0 0 -0.2782 2.6237 4.1017 H 0 0 0 0 0 0 1.0945 3.2797 4.8083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01534986 > 11.1618 > 8.15415e-05 > 1 $$$$ ZINC01554326 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 11.7862 -2.2299 2.1723 C 0 0 0 0 0 0 10.3749 -2.1139 2.0550 O 0 0 0 0 0 0 9.8149 -2.1017 0.8155 C 0 0 0 0 0 0 10.6099 -2.0890 -0.3794 C 0 0 0 0 0 0 9.8539 -2.0797 -1.5218 C 0 0 0 0 0 0 8.1431 -2.0645 -1.1516 S 0 0 0 0 0 0 8.4629 -2.0775 0.5692 C 0 0 0 0 0 0 7.2922 -2.1158 1.4725 C 0 0 0 0 0 0 7.3204 -2.7464 2.5260 O 0 0 0 0 0 0 6.2244 -1.3995 1.1005 N 0 0 0 0 0 0 4.9946 -1.3078 1.8697 C 0 0 0 0 0 0 3.8668 -0.7279 1.0366 C 0 0 0 0 0 0 3.5546 -1.2943 -0.2286 C 0 0 0 0 0 0 2.5113 -0.7635 -1.0213 C 0 0 0 0 0 0 1.7995 0.3349 -0.5147 C 0 0 0 0 0 0 2.0968 0.8856 0.7146 C 0 0 0 0 0 0 3.1271 0.3777 1.5216 C 0 0 0 0 0 0 1.2623 1.9269 0.9600 O 0 0 0 0 0 0 0.4189 2.0151 -0.1600 C 0 0 0 0 0 0 0.7688 1.0125 -1.0798 O 0 0 0 0 0 0 10.2850 -2.0529 -2.9334 C 0 0 0 0 0 0 11.4501 -1.7880 -3.2170 O 0 0 0 0 0 0 9.3755 -2.3655 -3.8623 N 0 0 0 0 0 0 9.6470 -2.4007 -5.2893 C 0 0 0 0 0 0 8.4560 -2.9389 -6.0592 C 0 0 0 0 0 0 7.9062 -4.2046 -5.7211 C 0 0 0 0 0 0 6.7906 -4.7186 -6.4209 C 0 0 0 0 0 0 6.2510 -3.9379 -7.4549 C 0 0 0 0 0 0 6.7833 -2.7098 -7.7881 C 0 0 0 0 0 0 7.8908 -2.1765 -7.1100 C 0 0 0 0 0 0 6.0775 -2.1716 -8.8143 O 0 0 0 0 0 0 5.0772 -3.1079 -9.1248 C 0 0 0 0 0 0 5.1944 -4.2099 -8.2614 O 0 0 0 0 0 0 12.2956 -1.3659 1.7435 H 0 0 0 0 0 0 12.0540 -2.2772 3.2278 H 0 0 0 0 0 0 12.1548 -3.1413 1.6994 H 0 0 0 0 0 0 11.6894 -2.0878 -0.3983 H 0 0 0 0 0 0 6.2716 -0.8680 0.2462 H 0 0 0 0 0 0 5.1728 -0.6976 2.7568 H 0 0 0 0 0 0 4.6954 -2.2974 2.2213 H 0 0 0 0 0 0 4.1131 -2.1456 -0.5909 H 0 0 0 0 0 0 2.2637 -1.1872 -1.9832 H 0 0 0 0 0 0 3.3413 0.8265 2.4804 H 0 0 0 0 0 0 0.5305 2.9948 -0.6261 H 0 0 0 0 0 0 -0.6176 1.8799 0.1515 H 0 0 0 0 0 0 8.4375 -2.5858 -3.5685 H 0 0 0 0 0 0 9.9058 -1.3975 -5.6329 H 0 0 0 0 0 0 10.5124 -3.0362 -5.4873 H 0 0 0 0 0 0 8.3459 -4.7890 -4.9254 H 0 0 0 0 0 0 6.3658 -5.6804 -6.1745 H 0 0 0 0 0 0 8.2888 -1.2119 -7.3887 H 0 0 0 0 0 0 5.1940 -3.4386 -10.1576 H 0 0 0 0 0 0 4.0953 -2.6493 -9.0021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01554326 > 14.6463 > 0.000105388 > 1 $$$$ ZINC01653941 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 4.2850 -0.8699 2.4635 C 0 0 0 0 0 0 5.0901 -1.4161 0.2043 C 0 0 0 0 0 0 2.7555 -1.9425 0.8210 C 0 0 0 0 0 0 1.4353 -1.2504 1.1911 C 0 0 0 0 0 0 1.4800 0.0232 0.5631 O 0 0 0 0 0 0 0.4480 0.9044 0.7956 C 0 0 0 0 0 0 -0.7056 0.6001 1.5630 C 0 0 0 0 0 0 -1.7044 1.5724 1.7529 C 0 0 0 0 0 0 -1.5559 2.8422 1.1727 C 0 0 0 0 0 0 -0.4159 3.1829 0.3923 C 0 0 0 0 0 0 0.5726 2.1872 0.2208 C 0 0 0 0 0 0 -0.5665 4.5423 -0.0422 C 0 0 0 0 0 0 -1.7691 4.9921 0.4414 C 0 0 0 0 0 0 -2.3448 3.9717 1.1904 N 0 0 0 0 0 0 -3.2054 4.0924 1.7047 H 0 0 0 0 0 0 -2.4121 6.3271 0.3434 C 0 0 0 0 0 0 -1.6940 7.3124 0.4962 O 0 0 0 0 0 0 -3.7296 6.3983 0.0181 N 0 0 0 0 0 0 -4.5098 5.2790 -0.5324 C 0 0 0 0 0 0 -5.7844 5.9037 -1.1530 C 0 0 1 0 0 0 -6.6770 5.3987 -0.7807 H 0 0 0 0 0 0 -5.7459 7.3147 -0.6191 C 0 0 0 0 0 0 -4.5311 7.5684 0.0116 C 0 0 0 0 0 0 -4.2599 8.8351 0.5691 C 0 0 0 0 0 0 -5.2388 9.8481 0.4820 C 0 0 0 0 0 0 -6.4945 9.5839 -0.1373 C 0 0 0 0 0 0 -6.7579 8.2976 -0.6896 C 0 0 0 0 0 0 -8.0129 8.0248 -1.2798 C 0 0 0 0 0 0 -9.0011 9.0240 -1.3424 C 0 0 0 0 0 0 -8.7447 10.2997 -0.8104 C 0 0 0 0 0 0 -7.5021 10.5765 -0.2095 C 0 0 0 0 0 0 -4.9502 11.0510 1.0072 N 0 0 0 0 0 0 -5.7572 5.8659 -2.6928 C 0 0 0 0 0 0 -5.8432 4.1833 -3.2773 Cl 0 0 0 0 0 0 4.5965 -1.8158 2.9102 H 0 0 0 0 0 0 5.1088 -0.1620 2.5708 H 0 0 0 0 0 0 3.4512 -0.4772 3.0465 H 0 0 0 0 0 0 4.8297 -1.4329 -0.8555 H 0 0 0 0 0 0 5.9027 -0.6978 0.3254 H 0 0 0 0 0 0 5.4687 -2.4034 0.4751 H 0 0 0 0 0 0 2.8742 -2.8792 1.3685 H 0 0 0 0 0 0 2.6982 -2.2085 -0.2362 H 0 0 0 0 0 0 1.3439 -1.1470 2.2735 H 0 0 0 0 0 0 0.5857 -1.8346 0.8330 H 0 0 0 0 0 0 -0.8617 -0.3667 2.0177 H 0 0 0 0 0 0 -2.5829 1.3430 2.3381 H 0 0 0 0 0 0 1.4398 2.4315 -0.3726 H 0 0 0 0 0 0 0.1334 5.1097 -0.6387 H 0 0 0 0 0 0 -3.9376 4.6934 -1.2541 H 0 0 0 0 0 0 -4.7985 4.6152 0.2822 H 0 0 0 0 0 0 -3.3227 9.0359 1.0664 H 0 0 0 0 0 0 -8.2409 7.0495 -1.6809 H 0 0 0 0 0 0 -9.9593 8.8109 -1.7943 H 0 0 0 0 0 0 -9.5049 11.0664 -0.8546 H 0 0 0 0 0 0 -7.3398 11.5596 0.2038 H 0 0 0 0 0 0 -5.5286 11.8432 0.7720 H 0 0 0 0 0 0 -3.9961 11.2739 1.2505 H 0 0 0 0 0 0 -6.5974 6.4040 -3.1305 H 0 0 0 0 0 0 -4.8452 6.3156 -3.0878 H 0 0 0 0 0 0 3.9205 -1.0423 1.0355 N 0 3 0 0 0 0 3.6057 -0.1359 0.7021 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 60 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 2 60 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 60 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 32 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC01653941 > 20_R_33_19_22_21 > 77.9455 > 7.08077e-05 > 1 > 20_R_33_19_22_21 $$$$ ZINC01785916 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -9.3873 -4.8935 -1.0906 C 0 0 0 0 0 0 -9.1446 -3.3986 -1.1089 C 0 0 0 0 0 0 -10.2250 -2.5029 -0.9800 C 0 0 0 0 0 0 -9.9988 -1.1131 -0.9987 C 0 0 0 0 0 0 -8.6909 -0.6028 -1.1398 C 0 0 0 0 0 0 -7.6127 -1.5046 -1.2808 C 0 0 0 0 0 0 -7.8377 -2.8945 -1.2626 C 0 0 0 0 0 0 -8.5149 0.7335 -1.1737 N 0 0 0 0 0 0 -7.5924 1.6053 -0.6429 C 0 0 0 0 0 0 -6.5332 1.1054 -0.0245 N 0 0 0 0 0 0 -5.7261 2.0419 0.4284 C 0 0 0 0 0 0 -5.8632 3.3500 0.3292 N 0 0 0 0 0 0 -7.0026 3.6752 -0.2657 C 0 0 0 0 0 0 -7.8973 2.8717 -0.8308 N 0 0 0 0 0 0 -7.2481 5.4187 -0.5474 S 0 0 0 0 0 0 -8.1697 6.0205 0.8515 C 0 0 0 0 0 0 -8.6712 5.0130 2.0958 S 0 0 0 0 0 0 -8.4374 7.3709 0.8204 N 0 0 0 0 0 0 -8.0986 8.2829 -0.2865 C 0 0 0 0 0 0 -9.3974 8.7773 -0.9461 C 0 0 0 0 0 0 -10.2039 9.4300 0.0277 O 0 0 0 0 0 0 -10.5484 8.5881 1.1230 C 0 0 0 0 0 0 -9.2663 8.0862 1.8087 C 0 0 0 0 0 0 -4.6143 1.5495 1.0733 N 0 0 0 0 0 0 -3.6183 2.0949 1.8010 C 0 0 0 0 0 0 -2.9763 3.2900 1.4088 C 0 0 0 0 0 0 -1.9296 3.8226 2.1833 C 0 0 0 0 0 0 -1.5109 3.1601 3.3526 C 0 0 0 0 0 0 -2.1336 1.9564 3.7557 C 0 0 0 0 0 0 -3.1847 1.4318 2.9679 C 0 0 0 0 0 0 -1.6939 1.2556 4.9780 N 0 3 0 0 0 0 -2.2492 0.2023 5.2740 O 0 0 0 0 0 0 -0.7902 1.7568 5.6394 O 0 5 0 0 0 0 -9.5663 -5.2581 -2.1023 H 0 0 0 0 0 0 -8.5262 -5.4228 -0.6815 H 0 0 0 0 0 0 -10.2546 -5.1401 -0.4774 H 0 0 0 0 0 0 -11.2321 -2.8766 -0.8660 H 0 0 0 0 0 0 -10.8418 -0.4456 -0.8952 H 0 0 0 0 0 0 -6.6042 -1.1388 -1.4058 H 0 0 0 0 0 0 -7.0008 -3.5689 -1.3691 H 0 0 0 0 0 0 -9.3185 1.2380 -1.5082 H 0 0 0 0 0 0 -7.5611 9.1375 0.1265 H 0 0 0 0 0 0 -7.4369 7.8781 -1.0482 H 0 0 0 0 0 0 -9.9466 7.9498 -1.3984 H 0 0 0 0 0 0 -9.1697 9.4843 -1.7441 H 0 0 0 0 0 0 -11.1593 7.7518 0.7788 H 0 0 0 0 0 0 -11.1547 9.1573 1.8280 H 0 0 0 0 0 0 -9.5319 7.5063 2.6910 H 0 0 0 0 0 0 -8.7002 8.9383 2.1865 H 0 0 0 0 0 0 -4.7001 0.5502 1.1684 H 0 0 0 0 0 0 -3.2818 3.8089 0.5114 H 0 0 0 0 0 0 -1.4480 4.7403 1.8783 H 0 0 0 0 0 0 -0.7060 3.5777 3.9411 H 0 0 0 0 0 0 -3.6646 0.5138 3.2753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC01785916 > -159.727 > 7.2901e-05 > 1 $$$$ ZINC01789189 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.9280 -4.6521 2.2032 C 0 0 0 0 0 0 0.3448 -4.1793 1.4817 C 0 0 0 0 0 0 0.8530 -2.7834 1.9091 C 0 0 1 0 0 0 2.1103 -2.4064 1.0757 C 0 0 0 0 0 0 2.2804 -0.9221 0.9282 C 0 0 0 0 0 0 1.2775 -0.0611 1.2992 C 0 0 0 0 0 0 1.6402 1.6223 1.0575 S 0 0 0 0 0 0 3.2187 1.2136 0.4097 C 0 0 0 0 0 0 3.4240 -0.2004 0.3948 C 0 0 0 0 0 0 4.6805 -0.5897 -0.1296 C 0 0 0 0 0 0 5.5591 0.3313 -0.5511 N 0 0 0 0 0 0 5.2250 1.6152 -0.4648 C 0 0 0 0 0 0 4.1008 2.1609 -0.0136 N 0 0 0 0 0 0 6.4732 2.7298 -1.0671 S 0 0 0 0 0 0 5.8711 4.3405 -0.4502 C 0 0 0 0 0 0 6.8133 5.5153 -0.7047 C 0 0 0 0 0 0 6.4561 6.6421 -0.3714 O 0 0 0 0 0 0 7.9873 5.2275 -1.2941 N 0 0 0 0 0 0 9.0641 6.0779 -1.6652 C 0 0 0 0 0 0 10.0507 5.5319 -2.5122 C 0 0 0 0 0 0 11.1581 6.3021 -2.9186 C 0 0 0 0 0 0 11.3033 7.6386 -2.4780 C 0 0 0 0 0 0 10.3192 8.1807 -1.6220 C 0 0 0 0 0 0 9.2114 7.4114 -1.2158 C 0 0 0 0 0 0 12.4614 8.4861 -2.8854 C 0 0 0 0 0 0 12.6232 9.6445 -2.5054 O 0 0 0 0 0 0 13.4949 7.8739 -3.8246 C 0 0 0 0 0 0 5.0697 -1.8627 -0.2432 N 0 0 0 0 0 0 -0.0227 -0.4964 1.8941 C 0 0 0 0 0 0 -0.2135 -1.8807 1.5867 O 0 0 0 0 0 0 1.1693 -2.7527 3.4205 C 0 0 0 0 0 0 -1.2723 -5.6016 1.7935 H 0 0 0 0 0 0 -0.7592 -4.8008 3.2692 H 0 0 0 0 0 0 -1.7384 -3.9317 2.0876 H 0 0 0 0 0 0 0.1400 -4.1708 0.4101 H 0 0 0 0 0 0 1.1324 -4.9188 1.6308 H 0 0 0 0 0 0 2.0211 -2.8331 0.0760 H 0 0 0 0 0 0 2.9985 -2.8617 1.5154 H 0 0 0 0 0 0 4.9098 4.5659 -0.9129 H 0 0 0 0 0 0 5.7015 4.2706 0.6246 H 0 0 0 0 0 0 8.0828 4.2510 -1.5349 H 0 0 0 0 0 0 9.9646 4.5136 -2.8635 H 0 0 0 0 0 0 11.8875 5.8458 -3.5708 H 0 0 0 0 0 0 10.4096 9.1985 -1.2675 H 0 0 0 0 0 0 8.4927 7.8695 -0.5531 H 0 0 0 0 0 0 13.0259 7.5739 -4.7610 H 0 0 0 0 0 0 14.2740 8.6023 -4.0485 H 0 0 0 0 0 0 13.9603 7.0045 -3.3617 H 0 0 0 0 0 0 4.4005 -2.6075 -0.1366 H 0 0 0 0 0 0 5.9132 -2.0664 -0.7570 H 0 0 0 0 0 0 -0.0319 -0.3298 2.9714 H 0 0 0 0 0 0 -0.8486 0.0768 1.4727 H 0 0 0 0 0 0 1.6514 -1.8204 3.7146 H 0 0 0 0 0 0 0.2667 -2.8546 4.0226 H 0 0 0 0 0 0 1.8464 -3.5611 3.6967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 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 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC01789189 > 3_S_30_4_2_31 > -56.5961 > 0.00010618 > 1 > 3_S_30_4_2_31 $$$$ ZINC01795366 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2323 -1.8550 2.1877 C 0 0 0 0 0 0 -2.7823 -3.0697 1.8295 C 0 0 0 0 0 0 -1.7046 -3.2617 0.7430 C 0 0 2 0 0 0 -1.8747 -2.4755 0.0063 H 0 0 0 0 0 0 -1.8868 -4.6096 -0.0282 C 0 0 2 0 0 0 -2.7826 -4.4888 -0.6381 H 0 0 0 0 0 0 -2.2362 -5.6699 0.9048 N 0 0 0 0 0 0 -2.9298 -5.5115 2.0287 C 0 0 0 0 0 0 -3.2558 -6.6443 2.6275 N 0 0 0 0 0 0 -2.7079 -7.5273 1.7372 C 0 0 0 0 0 0 -2.1218 -6.9984 0.6624 N 0 0 0 0 0 0 -2.7197 -9.0006 1.9562 C 0 0 0 0 0 0 -1.4844 -9.4704 2.7359 C 0 0 0 0 0 0 -1.4775 -10.9854 2.9651 C 0 0 0 0 0 0 -0.3175 -11.3390 3.6865 O 0 0 0 0 0 0 -3.2880 -4.2285 2.4181 N 0 0 0 0 0 0 -0.7555 -4.9478 -1.0122 C 0 0 0 0 0 0 -0.8673 -4.5482 -2.3627 C 0 0 0 0 0 0 0.1710 -4.8207 -3.2752 C 0 0 0 0 0 0 1.3307 -5.4920 -2.8456 C 0 0 0 0 0 0 1.4520 -5.8941 -1.5034 C 0 0 0 0 0 0 0.4137 -5.6246 -0.5914 C 0 0 0 0 0 0 2.8198 -5.8698 -4.1554 Br 0 0 0 0 0 0 -0.2687 -3.0647 1.2735 C 0 0 0 0 0 0 0.1235 -3.7489 2.2173 O 0 0 0 0 0 0 0.4823 -2.1405 0.6464 N 0 0 0 0 0 0 1.8346 -1.7810 0.8903 C 0 0 0 0 0 0 2.4636 -1.9237 2.1506 C 0 0 0 0 0 0 3.8034 -1.5263 2.3248 C 0 0 0 0 0 0 4.5239 -0.9764 1.2479 C 0 0 0 0 0 0 3.9009 -0.8201 -0.0044 C 0 0 0 0 0 0 2.5609 -1.2164 -0.1803 C 0 0 0 0 0 0 -2.8435 -0.9548 1.7331 H 0 0 0 0 0 0 -3.9912 -1.7320 2.9473 H 0 0 0 0 0 0 -3.6291 -9.2684 2.4946 H 0 0 0 0 0 0 -2.7680 -9.5018 0.9889 H 0 0 0 0 0 0 -0.5840 -9.1772 2.1937 H 0 0 0 0 0 0 -1.4466 -8.9527 3.6956 H 0 0 0 0 0 0 -2.3606 -11.2944 3.5266 H 0 0 0 0 0 0 -1.4880 -11.5189 2.0134 H 0 0 0 0 0 0 -0.3079 -12.2748 3.8247 H 0 0 0 0 0 0 -3.8813 -4.1740 3.2318 H 0 0 0 0 0 0 -1.7508 -4.0317 -2.7084 H 0 0 0 0 0 0 0.0826 -4.5171 -4.3078 H 0 0 0 0 0 0 2.3426 -6.4078 -1.1727 H 0 0 0 0 0 0 0.5198 -5.9337 0.4400 H 0 0 0 0 0 0 0.0632 -1.7193 -0.1654 H 0 0 0 0 0 0 1.9339 -2.3325 2.9986 H 0 0 0 0 0 0 4.2767 -1.6448 3.2887 H 0 0 0 0 0 0 5.5525 -0.6744 1.3836 H 0 0 0 0 0 0 4.4526 -0.3980 -0.8318 H 0 0 0 0 0 0 2.1023 -1.0925 -1.1504 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01795366 > 3_S_24_2_5_4 > 5_S_7_17_3_6 > 19.6991 > 0.00010951 > 1 > 3_S_24_2_5_4 > 5_S_7_17_3_6 $$$$ ZINC01795368 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.3141 -2.4524 -2.0595 C 0 0 0 0 0 0 3.4245 -2.6663 -1.0752 C 0 0 0 0 0 0 1.8981 -2.6184 -1.3229 C 0 0 2 0 0 0 1.7393 -1.8436 -2.0756 H 0 0 0 0 0 0 1.0589 -2.2026 -0.0713 C 0 0 1 0 0 0 0.0886 -2.7029 -0.0891 H 0 0 0 0 0 0 1.7110 -2.6427 1.1478 N 0 0 0 0 0 0 2.9919 -2.9500 1.3193 C 0 0 0 0 0 0 3.3120 -3.2578 2.5632 N 0 0 0 0 0 0 2.0820 -3.1146 3.1474 C 0 0 0 0 0 0 1.0862 -2.7382 2.3439 N 0 0 0 0 0 0 1.8635 -3.2863 4.6109 C 0 0 0 0 0 0 2.1128 -1.9817 5.3793 C 0 0 0 0 0 0 1.8815 -2.1334 6.8862 C 0 0 0 0 0 0 2.1494 -0.9007 7.5182 O 0 0 0 0 0 0 3.8451 -2.9112 0.2288 N 0 0 0 0 0 0 0.7774 -0.7001 -0.0389 C 0 0 0 0 0 0 -0.5340 -0.2248 -0.2595 C 0 0 0 0 0 0 -0.8021 1.1581 -0.2385 C 0 0 0 0 0 0 0.2385 2.0746 0.0005 C 0 0 0 0 0 0 1.5487 1.6090 0.2166 C 0 0 0 0 0 0 1.8189 0.2269 0.1950 C 0 0 0 0 0 0 -0.1464 4.0563 0.0286 Br 0 0 0 0 0 0 1.2853 -3.8712 -1.9804 C 0 0 0 0 0 0 0.1535 -3.8013 -2.4549 O 0 0 0 0 0 0 2.0506 -4.9778 -1.9956 N 0 0 0 0 0 0 1.7759 -6.2742 -2.5099 C 0 0 0 0 0 0 0.4789 -6.7336 -2.8465 C 0 0 0 0 0 0 0.2925 -8.0411 -3.3357 C 0 0 0 0 0 0 1.3937 -8.9041 -3.4881 C 0 0 0 0 0 0 2.6840 -8.4585 -3.1467 C 0 0 0 0 0 0 2.8723 -7.1514 -2.6573 C 0 0 0 0 0 0 3.9889 -2.2464 -3.0707 H 0 0 0 0 0 0 5.3803 -2.4690 -1.8822 H 0 0 0 0 0 0 0.8432 -3.6333 4.7784 H 0 0 0 0 0 0 2.5260 -4.0715 4.9757 H 0 0 0 0 0 0 3.1351 -1.6473 5.1964 H 0 0 0 0 0 0 1.4594 -1.2014 4.9856 H 0 0 0 0 0 0 0.8512 -2.4293 7.0902 H 0 0 0 0 0 0 2.5346 -2.9022 7.3023 H 0 0 0 0 0 0 1.9870 -0.9831 8.4468 H 0 0 0 0 0 0 4.8249 -3.0194 0.4480 H 0 0 0 0 0 0 -1.3417 -0.9183 -0.4462 H 0 0 0 0 0 0 -1.8060 1.5192 -0.4057 H 0 0 0 0 0 0 2.3443 2.3160 0.3992 H 0 0 0 0 0 0 2.8294 -0.1168 0.3611 H 0 0 0 0 0 0 2.9744 -4.8437 -1.6132 H 0 0 0 0 0 0 -0.3920 -6.1061 -2.7332 H 0 0 0 0 0 0 -0.7005 -8.3808 -3.5923 H 0 0 0 0 0 0 1.2473 -9.9067 -3.8639 H 0 0 0 0 0 0 3.5303 -9.1202 -3.2603 H 0 0 0 0 0 0 3.8708 -6.8289 -2.4010 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01795368 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > 12.2454 > 8.35556e-05 > 1 > 3_S_24_2_5_4 > 5_R_7_17_3_6 $$$$ ZINC01795574 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.3956 -11.0637 -3.6325 C 0 0 0 0 0 0 1.6560 -10.4823 -3.3325 O 0 0 0 0 0 0 1.6853 -9.1600 -2.9482 C 0 0 0 0 0 0 2.9486 -8.6042 -2.6714 C 0 0 0 0 0 0 3.0749 -7.2603 -2.2724 C 0 0 0 0 0 0 1.9350 -6.4401 -2.1475 C 0 0 0 0 0 0 0.6613 -6.9959 -2.4145 C 0 0 0 0 0 0 0.5381 -8.3409 -2.8137 C 0 0 0 0 0 0 2.1457 -5.0990 -1.7264 N 0 0 0 0 0 0 1.3138 -4.0418 -1.7507 C 0 0 0 0 0 0 0.1638 -4.0719 -2.1838 O 0 0 0 0 0 0 1.8701 -2.7141 -1.1980 C 0 0 1 0 0 0 1.6354 -2.0003 -1.9901 H 0 0 0 0 0 0 1.0531 -2.2701 0.0586 C 0 0 1 0 0 0 0.1145 -2.8256 0.1094 H 0 0 0 0 0 0 1.7744 -2.5951 1.2748 N 0 0 0 0 0 0 3.0773 -2.8139 1.4132 C 0 0 0 0 0 0 3.4605 -3.0255 2.6593 N 0 0 0 0 0 0 2.2457 -2.9210 3.2824 C 0 0 0 0 0 0 1.2000 -2.6555 2.4982 N 0 0 0 0 0 0 2.0911 -3.0160 4.7609 C 0 0 0 0 0 0 2.2855 -1.6543 5.4411 C 0 0 0 0 0 0 2.1196 -1.7280 6.9624 C 0 0 0 0 0 0 2.3316 -0.4451 7.5103 O 0 0 0 0 0 0 3.8865 -2.7917 0.2891 N 0 0 0 0 0 0 3.4045 -2.6543 -1.0094 C 0 0 0 0 0 0 4.2425 -2.4491 -2.0396 C 0 0 0 0 0 0 0.6835 -0.7873 0.0116 C 0 0 0 0 0 0 -0.6614 -0.4028 -0.1826 C 0 0 0 0 0 0 -1.0110 0.9608 -0.2348 C 0 0 0 0 0 0 -0.0190 1.9495 -0.0956 C 0 0 0 0 0 0 1.3241 1.5740 0.0938 C 0 0 0 0 0 0 1.6754 0.2110 0.1452 C 0 0 0 0 0 0 -0.4477 3.6187 -0.1608 Cl 0 0 0 0 0 0 -0.2639 -11.0559 -2.7636 H 0 0 0 0 0 0 -0.0927 -10.5511 -4.4624 H 0 0 0 0 0 0 0.5398 -12.1032 -3.9268 H 0 0 0 0 0 0 3.8307 -9.2201 -2.7676 H 0 0 0 0 0 0 4.0602 -6.8678 -2.0686 H 0 0 0 0 0 0 -0.2424 -6.4145 -2.3149 H 0 0 0 0 0 0 -0.4534 -8.7190 -3.0085 H 0 0 0 0 0 0 3.0719 -4.8846 -1.3885 H 0 0 0 0 0 0 1.1013 -3.4132 4.9888 H 0 0 0 0 0 0 2.8143 -3.7360 5.1446 H 0 0 0 0 0 0 3.2773 -1.2701 5.1980 H 0 0 0 0 0 0 1.5704 -0.9406 5.0290 H 0 0 0 0 0 0 1.1182 -2.0734 7.2246 H 0 0 0 0 0 0 2.8349 -2.4287 7.3959 H 0 0 0 0 0 0 2.2099 -0.4812 8.4480 H 0 0 0 0 0 0 4.8785 -2.8265 0.4751 H 0 0 0 0 0 0 3.8687 -2.3264 -3.0475 H 0 0 0 0 0 0 5.3134 -2.3904 -1.9045 H 0 0 0 0 0 0 -1.4327 -1.1519 -0.2929 H 0 0 0 0 0 0 -2.0411 1.2503 -0.3817 H 0 0 0 0 0 0 2.0840 2.3341 0.2000 H 0 0 0 0 0 0 2.7104 -0.0627 0.2896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01795574 > 12_S_10_26_14_13 > 14_R_16_28_12_15 > 10.3168 > 9.34894e-05 > 1 > 12_S_10_26_14_13 > 14_R_16_28_12_15 $$$$ ZINC01795580 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 11.2301 -5.0656 4.2386 C 0 0 0 0 0 0 9.8802 -5.4129 3.9685 O 0 0 0 0 0 0 9.0379 -4.4312 3.4953 C 0 0 0 0 0 0 7.7068 -4.8051 3.2308 C 0 0 0 0 0 0 6.7732 -3.8703 2.7446 C 0 0 0 0 0 0 7.1596 -2.5283 2.5180 C 0 0 0 0 0 0 8.4947 -2.1526 2.7739 C 0 0 0 0 0 0 9.4265 -3.0901 3.2601 C 0 0 0 0 0 0 6.2899 -1.5219 2.0160 N 0 0 0 0 0 0 4.9506 -1.5174 1.8869 C 0 0 0 0 0 0 4.2151 -2.4439 2.2201 O 0 0 0 0 0 0 4.3213 -0.2469 1.2816 C 0 0 2 0 0 0 3.5033 -0.0252 1.9701 H 0 0 0 0 0 0 3.6657 -0.5797 -0.0979 C 0 0 2 0 0 0 3.5543 -1.6605 -0.2059 H 0 0 0 0 0 0 4.5269 -0.1562 -1.1857 N 0 0 0 0 0 0 5.4954 0.7522 -1.1498 C 0 0 0 0 0 0 6.0738 0.9722 -2.3166 N 0 0 0 0 0 0 5.3528 0.0988 -3.0862 C 0 0 0 0 0 0 4.4169 -0.6116 -2.4549 N 0 0 0 0 0 0 5.6311 -0.1140 -4.5341 C 0 0 0 0 0 0 6.7060 -1.1864 -4.7554 C 0 0 0 0 0 0 6.9990 -1.4275 -6.2397 C 0 0 0 0 0 0 8.0053 -2.4098 -6.3548 O 0 0 0 0 0 0 5.7991 1.3647 0.0549 N 0 0 0 0 0 0 5.2225 1.0105 1.2711 C 0 0 0 0 0 0 5.4222 1.7537 2.3728 C 0 0 0 0 0 0 2.2675 0.0235 -0.2359 C 0 0 0 0 0 0 1.1381 -0.8220 -0.3006 C 0 0 0 0 0 0 -0.1540 -0.2744 -0.4229 C 0 0 0 0 0 0 -0.3261 1.1210 -0.4791 C 0 0 0 0 0 0 0.7938 1.9702 -0.4109 C 0 0 0 0 0 0 2.0865 1.4245 -0.2882 C 0 0 0 0 0 0 -2.1780 1.9054 -0.6551 Br 0 0 0 0 0 0 11.7616 -5.9450 4.6020 H 0 0 0 0 0 0 11.7407 -4.7209 3.3384 H 0 0 0 0 0 0 11.2974 -4.2977 5.0103 H 0 0 0 0 0 0 7.3976 -5.8259 3.4010 H 0 0 0 0 0 0 5.7696 -4.2150 2.5486 H 0 0 0 0 0 0 8.8196 -1.1370 2.6030 H 0 0 0 0 0 0 10.4351 -2.7546 3.4441 H 0 0 0 0 0 0 6.7316 -0.6586 1.7380 H 0 0 0 0 0 0 4.7050 -0.3994 -5.0344 H 0 0 0 0 0 0 5.9463 0.8325 -4.9742 H 0 0 0 0 0 0 7.6222 -0.8871 -4.2442 H 0 0 0 0 0 0 6.3850 -2.1195 -4.2897 H 0 0 0 0 0 0 6.1012 -1.7652 -6.7600 H 0 0 0 0 0 0 7.3344 -0.5081 -6.7221 H 0 0 0 0 0 0 8.1754 -2.5775 -7.2705 H 0 0 0 0 0 0 6.4520 2.1326 -0.0074 H 0 0 0 0 0 0 4.9625 1.4886 3.3157 H 0 0 0 0 0 0 6.0383 2.6419 2.3615 H 0 0 0 0 0 0 1.2567 -1.8955 -0.2571 H 0 0 0 0 0 0 -1.0160 -0.9231 -0.4737 H 0 0 0 0 0 0 0.6568 3.0405 -0.4531 H 0 0 0 0 0 0 2.9378 2.0875 -0.2355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01795580 > 12_R_10_26_14_13 > 14_S_16_28_12_15 > 10.627 > 9.10379e-05 > 1 > 12_R_10_26_14_13 > 14_S_16_28_12_15 $$$$ ZINC01824769 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.3265 2.7989 0.7673 C 0 0 0 0 0 0 -3.0385 1.6065 1.7051 C 0 0 2 0 0 0 -3.7290 1.6463 2.5500 H 0 0 0 0 0 0 -1.6358 1.7269 2.3176 C 0 0 0 0 0 0 -1.3021 2.8775 3.0722 C 0 0 0 0 0 0 -0.0147 3.0267 3.6445 C 0 0 0 0 0 0 0.9321 2.0032 3.4607 C 0 0 0 0 0 0 0.6132 0.8480 2.7291 C 0 0 0 0 0 0 -0.6688 0.7031 2.1641 C 0 0 0 0 0 0 -1.0095 -0.5631 1.4123 C 0 0 0 0 0 0 -2.5092 -0.8440 1.4971 C 0 0 0 0 0 0 -4.7011 0.0076 0.7116 C 0 0 0 0 0 0 -4.8741 -0.0432 -0.8008 C 0 0 0 0 0 0 -3.8841 0.2039 -1.4868 O 0 0 0 0 0 0 -6.0810 -0.3659 -1.2825 N 0 0 0 0 0 0 -6.4449 -0.5084 -2.6489 C 0 0 0 0 0 0 -6.0245 0.3005 -3.7688 C 0 0 0 0 0 0 -5.1843 1.4223 -3.9692 C 0 0 0 0 0 0 -4.9884 1.9741 -5.2495 C 0 0 0 0 0 0 -5.6376 1.4221 -6.3694 C 0 0 0 0 0 0 -6.4942 0.3172 -6.2066 C 0 0 0 0 0 0 -6.6847 -0.2248 -4.9238 C 0 0 0 0 0 0 -7.4699 -1.2678 -4.4725 N 0 0 0 0 0 0 -8.0810 -1.8528 -5.0263 H 0 0 0 0 0 0 -7.3539 -1.4329 -3.1013 C 0 0 0 0 0 0 -8.1294 -2.4662 -2.4096 C 0 0 0 0 0 0 -8.0626 -2.6216 -1.1887 O 0 0 0 0 0 0 -8.8953 -3.1912 -3.2420 O 0 0 0 0 0 0 -9.7057 -4.2260 -2.7111 C 0 0 0 0 0 0 -3.9476 3.3344 -5.4381 Cl 0 0 0 0 0 0 2.1674 2.1420 4.0101 O 0 0 0 0 0 0 0.3942 4.1151 4.3855 O 0 0 0 0 0 0 -0.5129 5.1940 4.5601 C 0 0 0 0 0 0 -4.3302 2.7654 0.3436 H 0 0 0 0 0 0 -3.2481 3.7540 1.2869 H 0 0 0 0 0 0 -2.6207 2.8282 -0.0647 H 0 0 0 0 0 0 -2.0447 3.6479 3.2097 H 0 0 0 0 0 0 1.3627 0.0768 2.6148 H 0 0 0 0 0 0 -0.6873 -0.4580 0.3745 H 0 0 0 0 0 0 -0.4499 -1.4023 1.8304 H 0 0 0 0 0 0 -2.7376 -1.7351 0.9096 H 0 0 0 0 0 0 -2.8000 -1.0539 2.5282 H 0 0 0 0 0 0 -4.9996 -0.9464 1.1499 H 0 0 0 0 0 0 -5.3701 0.7676 1.1181 H 0 0 0 0 0 0 -6.7820 -0.6884 -0.6269 H 0 0 0 0 0 0 -4.6741 1.8723 -3.1353 H 0 0 0 0 0 0 -5.4807 1.8535 -7.3485 H 0 0 0 0 0 0 -7.0016 -0.0996 -7.0640 H 0 0 0 0 0 0 -10.2605 -4.7132 -3.5129 H 0 0 0 0 0 0 -9.0964 -4.9805 -2.2117 H 0 0 0 0 0 0 -10.4243 -3.8283 -1.9931 H 0 0 0 0 0 0 2.2246 2.9735 4.4634 H 0 0 0 0 0 0 -0.8045 5.6297 3.6035 H 0 0 0 0 0 0 -1.4053 4.8810 5.1036 H 0 0 0 0 0 0 -0.0309 5.9780 5.1445 H 0 0 0 0 0 0 -3.2740 0.3179 0.9858 N 0 3 1 0 0 0 -2.9271 0.4634 0.0375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 56 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 56 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01824769 > 2_R_56_4_1_3 > 56_S_2_12_11_57 > -12.1022 > 8.41948e-05 > 1 > 2_R_56_4_1_3 > 56_S_2_12_11_57 $$$$ ZINC01890541 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.6767 2.5624 -8.0474 C 0 0 0 0 0 0 1.4755 2.3771 -6.8885 O 0 0 0 0 0 0 0.8382 2.1836 -5.6829 C 0 0 0 0 0 0 1.6538 1.9344 -4.5627 C 0 0 0 0 0 0 1.0896 1.7364 -3.2888 C 0 0 0 0 0 0 -0.3110 1.7905 -3.1090 C 0 0 0 0 0 0 -1.1321 2.0340 -4.2306 C 0 0 0 0 0 0 -0.5666 2.2275 -5.5061 C 0 0 0 0 0 0 -0.9531 1.6558 -1.7193 C 0 0 2 0 0 0 -1.9672 1.2969 -1.8988 H 0 0 0 0 0 0 -1.1024 3.0022 -0.9375 C 0 0 1 0 0 0 -1.8819 3.5654 -1.4524 H 0 0 0 0 0 0 -1.6250 2.7720 0.4964 C 0 0 0 0 0 0 -2.3983 3.6689 1.1318 C 0 0 0 0 0 0 -1.2690 1.5673 1.1034 N 0 0 0 0 0 0 -0.5480 0.5670 0.4670 C 0 0 0 0 0 0 -0.3705 0.6461 -0.8490 N 0 0 0 0 0 0 0.2343 -0.4935 -1.2633 N 0 0 0 0 0 0 0.4362 -1.1345 -0.1115 C 0 0 0 0 0 0 -0.0503 -0.5286 1.0148 N 0 0 0 0 0 0 1.1880 -2.4198 -0.0715 C 0 0 0 0 0 0 2.6953 -2.1927 0.1039 C 0 0 0 0 0 0 3.4851 -3.5051 0.1433 C 0 0 0 0 0 0 4.8562 -3.2149 0.3068 O 0 0 0 0 0 0 0.1664 3.8827 -1.0029 C 0 0 0 0 0 0 1.0130 3.8050 -0.1141 O 0 0 0 0 0 0 0.2685 4.7093 -2.0598 N 0 0 0 0 0 0 1.3603 5.5431 -2.4090 C 0 0 0 0 0 0 2.1537 6.2112 -1.4468 C 0 0 0 0 0 0 3.2125 7.0442 -1.8581 C 0 0 0 0 0 0 3.4809 7.2206 -3.2283 C 0 0 0 0 0 0 2.6879 6.5659 -4.1893 C 0 0 0 0 0 0 1.6273 5.7340 -3.7814 C 0 0 0 0 0 0 4.7769 8.2414 -3.7304 Cl 0 0 0 0 0 0 0.0732 3.4680 -7.9744 H 0 0 0 0 0 0 1.3248 2.6680 -8.9173 H 0 0 0 0 0 0 0.0251 1.7056 -8.2241 H 0 0 0 0 0 0 2.7271 1.8978 -4.6811 H 0 0 0 0 0 0 1.7404 1.5584 -2.4436 H 0 0 0 0 0 0 -2.2058 2.0785 -4.1191 H 0 0 0 0 0 0 -1.2330 2.4109 -6.3347 H 0 0 0 0 0 0 -2.6751 4.6029 0.6635 H 0 0 0 0 0 0 -2.7621 3.4963 2.1346 H 0 0 0 0 0 0 -1.4425 1.4190 2.0857 H 0 0 0 0 0 0 0.8011 -3.0277 0.7468 H 0 0 0 0 0 0 0.9945 -2.9718 -0.9919 H 0 0 0 0 0 0 3.0622 -1.5680 -0.7121 H 0 0 0 0 0 0 2.8698 -1.6305 1.0227 H 0 0 0 0 0 0 3.1475 -4.1335 0.9689 H 0 0 0 0 0 0 3.3424 -4.0684 -0.7803 H 0 0 0 0 0 0 5.3470 -4.0234 0.3282 H 0 0 0 0 0 0 -0.4281 4.5790 -2.7755 H 0 0 0 0 0 0 1.9619 6.0933 -0.3900 H 0 0 0 0 0 0 3.8201 7.5474 -1.1207 H 0 0 0 0 0 0 2.8974 6.7000 -5.2402 H 0 0 0 0 0 0 1.0357 5.2295 -4.5320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01890541 > 9_S_17_6_11_10 > 11_S_25_13_9_12 > 17.3514 > 3.79363e-05 > 1 > 9_S_17_6_11_10 > 11_S_25_13_9_12 $$$$ ZINC01890545 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.7917 10.8889 -1.7801 C 0 0 0 0 0 0 7.5619 10.6731 -2.4559 O 0 0 0 0 0 0 6.6123 9.8873 -1.8405 C 0 0 0 0 0 0 5.3869 9.7215 -2.5148 C 0 0 0 0 0 0 4.3571 8.9373 -1.9609 C 0 0 0 0 0 0 4.5373 8.3029 -0.7144 C 0 0 0 0 0 0 5.7663 8.4582 -0.0367 C 0 0 0 0 0 0 6.7947 9.2447 -0.5911 C 0 0 0 0 0 0 3.4167 7.4455 -0.1260 C 0 0 1 0 0 0 2.5217 7.6528 -0.7160 H 0 0 0 0 0 0 3.7536 5.9205 -0.1813 C 0 0 1 0 0 0 4.4805 5.7916 -0.9858 H 0 0 0 0 0 0 4.4291 5.3763 1.0997 C 0 0 0 0 0 0 5.2722 4.3303 1.0727 C 0 0 0 0 0 0 4.1483 6.0399 2.2906 N 0 0 0 0 0 0 3.4478 7.2332 2.3603 C 0 0 0 0 0 0 3.1012 7.8448 1.2331 N 0 0 0 0 0 0 2.4421 8.9825 1.5515 N 0 0 0 0 0 0 2.4501 8.9437 2.8846 C 0 0 0 0 0 0 3.0747 7.8679 3.4569 N 0 0 0 0 0 0 1.8756 10.0593 3.6874 C 0 0 0 0 0 0 2.9259 11.1334 4.0000 C 0 0 0 0 0 0 2.3517 12.2985 4.8125 C 0 0 0 0 0 0 3.3816 13.2258 5.0779 O 0 0 0 0 0 0 2.5319 5.1249 -0.6830 C 0 0 0 0 0 0 2.1228 5.3143 -1.8264 O 0 0 0 0 0 0 1.9870 4.2503 0.1823 N 0 0 0 0 0 0 0.8666 3.3904 0.0259 C 0 0 0 0 0 0 0.7225 2.3451 0.9638 C 0 0 0 0 0 0 -0.3701 1.4597 0.8860 C 0 0 0 0 0 0 -1.3338 1.6162 -0.1269 C 0 0 0 0 0 0 -1.2056 2.6610 -1.0600 C 0 0 0 0 0 0 -0.1138 3.5479 -0.9846 C 0 0 0 0 0 0 -2.6716 0.5322 -0.2200 Cl 0 0 0 0 0 0 9.4235 11.5411 -2.3828 H 0 0 0 0 0 0 8.6371 11.3777 -0.8172 H 0 0 0 0 0 0 9.3326 9.9538 -1.6292 H 0 0 0 0 0 0 5.2367 10.2044 -3.4692 H 0 0 0 0 0 0 3.4278 8.8263 -2.5012 H 0 0 0 0 0 0 5.9280 7.9755 0.9158 H 0 0 0 0 0 0 7.7152 9.3389 -0.0366 H 0 0 0 0 0 0 5.5034 3.8238 0.1450 H 0 0 0 0 0 0 5.7569 3.9614 1.9657 H 0 0 0 0 0 0 4.5055 5.7013 3.1724 H 0 0 0 0 0 0 1.0407 10.4970 3.1389 H 0 0 0 0 0 0 1.4652 9.6524 4.6119 H 0 0 0 0 0 0 3.7537 10.6777 4.5454 H 0 0 0 0 0 0 3.3446 11.5104 3.0654 H 0 0 0 0 0 0 1.5504 12.7939 4.2618 H 0 0 0 0 0 0 1.9337 11.9432 5.7557 H 0 0 0 0 0 0 3.0253 13.9601 5.5567 H 0 0 0 0 0 0 2.4853 4.1751 1.0567 H 0 0 0 0 0 0 1.4510 2.2075 1.7493 H 0 0 0 0 0 0 -0.4719 0.6588 1.6034 H 0 0 0 0 0 0 -1.9477 2.7850 -1.8347 H 0 0 0 0 0 0 -0.0570 4.3445 -1.7109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01890545 > 9_R_17_6_11_10 > 11_S_25_13_9_12 > 10.1259 > 0.000118606 > 1 > 9_R_17_6_11_10 > 11_S_25_13_9_12 $$$$ ZINC01890564 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.0630 -4.8531 0.0836 C 0 0 0 0 0 0 -2.3851 -4.0987 0.0614 C 0 0 0 0 0 0 -2.5170 -2.7449 0.1167 C 0 0 0 0 0 0 -3.8999 -2.0741 0.1374 C 0 0 2 0 0 0 -3.9814 -1.5305 1.0791 H 0 0 0 0 0 0 -4.9482 -3.0878 0.1690 N 0 0 0 0 0 0 -4.7952 -4.4087 0.0987 C 0 0 0 0 0 0 -5.9286 -5.0869 0.1350 N 0 0 0 0 0 0 -6.8040 -4.0410 0.2591 C 0 0 0 0 0 0 -6.2700 -2.8187 0.2820 N 0 0 0 0 0 0 -8.2811 -4.2308 0.2866 C 0 0 0 0 0 0 -8.8795 -4.2284 -1.1264 C 0 0 0 0 0 0 -10.4000 -4.4147 -1.1215 C 0 0 0 0 0 0 -10.8683 -4.4103 -2.4527 O 0 0 0 0 0 0 -3.5096 -4.9181 -0.0050 N 0 0 0 0 0 0 -4.0868 -1.1050 -1.0393 C 0 0 0 0 0 0 -4.4537 -1.5996 -2.3127 C 0 0 0 0 0 0 -4.5845 -0.7292 -3.4091 C 0 0 0 0 0 0 -4.3416 0.6451 -3.2434 C 0 0 0 0 0 0 -3.9629 1.1464 -1.9844 C 0 0 0 0 0 0 -3.8243 0.2776 -0.8737 C 0 0 0 0 0 0 -3.4225 0.7095 0.3711 O 0 0 0 0 0 0 -2.7653 1.9647 0.4651 C 0 0 0 0 0 0 -1.3472 -1.8939 0.2912 C 0 0 0 0 0 0 -0.8038 -1.6671 1.3710 O 0 0 0 0 0 0 -0.9372 -1.3991 -0.8894 N 0 0 0 0 0 0 0.0712 -0.4363 -1.1455 C 0 0 0 0 0 0 -0.0739 0.3626 -2.2997 C 0 0 0 0 0 0 0.8947 1.3334 -2.6194 C 0 0 0 0 0 0 2.0203 1.5055 -1.7924 C 0 0 0 0 0 0 2.1789 0.7035 -0.6470 C 0 0 0 0 0 0 1.2114 -0.2678 -0.3241 C 0 0 0 0 0 0 3.2044 2.6957 -2.1850 Cl 0 0 0 0 0 0 -0.5184 -4.6390 1.0048 H 0 0 0 0 0 0 -1.2045 -5.9330 0.0267 H 0 0 0 0 0 0 -0.4363 -4.5550 -0.7579 H 0 0 0 0 0 0 -8.5053 -5.1715 0.7901 H 0 0 0 0 0 0 -8.7287 -3.4383 0.8875 H 0 0 0 0 0 0 -8.6272 -3.2895 -1.6218 H 0 0 0 0 0 0 -8.4143 -5.0210 -1.7145 H 0 0 0 0 0 0 -10.6719 -5.3581 -0.6454 H 0 0 0 0 0 0 -10.8849 -3.6117 -0.5640 H 0 0 0 0 0 0 -11.8086 -4.5160 -2.4530 H 0 0 0 0 0 0 -3.4249 -5.9232 -0.0277 H 0 0 0 0 0 0 -4.6454 -2.6537 -2.4543 H 0 0 0 0 0 0 -4.8789 -1.1155 -4.3747 H 0 0 0 0 0 0 -4.4500 1.3177 -4.0820 H 0 0 0 0 0 0 -3.7870 2.2072 -1.8924 H 0 0 0 0 0 0 -2.3529 2.0780 1.4675 H 0 0 0 0 0 0 -1.9366 2.0377 -0.2410 H 0 0 0 0 0 0 -3.4584 2.7899 0.2986 H 0 0 0 0 0 0 -1.5421 -1.6245 -1.6641 H 0 0 0 0 0 0 -0.9357 0.2470 -2.9417 H 0 0 0 0 0 0 0.7762 1.9483 -3.4993 H 0 0 0 0 0 0 3.0451 0.8323 -0.0149 H 0 0 0 0 0 0 1.3627 -0.8760 0.5558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 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 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01890564 > 4_R_6_3_16_5 > 14.9918 > 9.23235e-05 > 1 > 4_R_6_3_16_5 $$$$ ZINC01890568 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.0272 7.8301 7.7122 C 0 0 0 0 0 0 -0.4489 6.5751 7.2012 O 0 0 0 0 0 0 -1.4719 6.5454 6.2772 C 0 0 0 0 0 0 -2.0522 7.7151 5.7241 C 0 0 0 0 0 0 -3.1070 7.6247 4.7973 C 0 0 0 0 0 0 -3.5998 6.3662 4.4138 C 0 0 0 0 0 0 -3.0314 5.1993 4.9539 C 0 0 0 0 0 0 -1.9606 5.2770 5.8755 C 0 0 0 0 0 0 -1.3560 3.9966 6.4673 C 0 0 1 0 0 0 -0.3418 4.2323 6.7929 H 0 0 0 0 0 0 -2.1914 3.4672 7.6766 C 0 0 1 0 0 0 -2.7233 4.3275 8.0878 H 0 0 0 0 0 0 -3.2734 2.4330 7.2882 C 0 0 0 0 0 0 -4.4136 2.2966 7.9859 C 0 0 0 0 0 0 -3.0241 1.6563 6.1602 N 0 0 0 0 0 0 -1.9702 1.8820 5.2898 C 0 0 0 0 0 0 -1.2037 2.9526 5.4683 N 0 0 0 0 0 0 -0.2627 2.9679 4.4961 N 0 0 0 0 0 0 -0.5563 1.8643 3.8078 C 0 0 0 0 0 0 -1.6286 1.1384 4.2529 N 0 0 0 0 0 0 0.2029 1.5036 2.5781 C 0 0 0 0 0 0 -0.4292 2.1151 1.3206 C 0 0 0 0 0 0 0.3458 1.7686 0.0453 C 0 0 0 0 0 0 -0.3092 2.3468 -1.0628 O 0 0 0 0 0 0 -1.2565 3.0445 8.8271 C 0 0 0 0 0 0 -0.6682 3.9062 9.4765 O 0 0 0 0 0 0 -1.1578 1.7228 9.0596 N 0 0 0 0 0 0 -0.3771 1.0239 10.0189 C 0 0 0 0 0 0 0.7416 1.5851 10.6824 C 0 0 0 0 0 0 1.4764 0.8192 11.6083 C 0 0 0 0 0 0 1.1082 -0.5121 11.8750 C 0 0 0 0 0 0 0.0052 -1.0801 11.2116 C 0 0 0 0 0 0 -0.7313 -0.3165 10.2851 C 0 0 0 0 0 0 2.0096 -1.4487 13.0080 Cl 0 0 0 0 0 0 0.7404 7.6678 8.4689 H 0 0 0 0 0 0 0.4079 8.4527 6.9296 H 0 0 0 0 0 0 -0.8503 8.3649 8.1879 H 0 0 0 0 0 0 -1.7052 8.6998 5.9953 H 0 0 0 0 0 0 -3.5396 8.5234 4.3825 H 0 0 0 0 0 0 -4.4123 6.2948 3.7051 H 0 0 0 0 0 0 -3.4259 4.2410 4.6513 H 0 0 0 0 0 0 -5.1757 1.5832 7.7059 H 0 0 0 0 0 0 -4.6112 2.9094 8.8553 H 0 0 0 0 0 0 -3.6587 0.9206 5.8852 H 0 0 0 0 0 0 0.2387 0.4173 2.4925 H 0 0 0 0 0 0 1.2333 1.8444 2.6856 H 0 0 0 0 0 0 -0.4806 3.1992 1.4345 H 0 0 0 0 0 0 -1.4592 1.7666 1.2311 H 0 0 0 0 0 0 0.4012 0.6875 -0.0917 H 0 0 0 0 0 0 1.3677 2.1473 0.1008 H 0 0 0 0 0 0 0.1793 2.1543 -1.8499 H 0 0 0 0 0 0 -1.7681 1.1597 8.4864 H 0 0 0 0 0 0 1.0614 2.5989 10.4935 H 0 0 0 0 0 0 2.3263 1.2544 12.1129 H 0 0 0 0 0 0 -0.2740 -2.1033 11.4152 H 0 0 0 0 0 0 -1.5747 -0.7710 9.7863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01890568 > 9_R_17_8_11_10 > 11_S_25_13_9_12 > 10.2187 > 5.72983e-05 > 1 > 9_R_17_8_11_10 > 11_S_25_13_9_12 $$$$ ZINC01890654 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.6338 7.6798 -0.2213 C 0 0 0 0 0 0 -2.3507 8.4958 -0.1277 C 0 0 0 0 0 0 -1.0964 7.9908 0.0535 C 0 0 0 0 0 0 0.1230 8.9135 0.1911 C 0 0 2 0 0 0 0.5623 8.7290 1.1728 H 0 0 0 0 0 0 -0.2933 10.3095 0.1737 N 0 0 0 0 0 0 -1.5241 10.7805 -0.0104 C 0 0 0 0 0 0 -1.6086 12.0986 0.0154 N 0 0 0 0 0 0 -0.2931 12.3957 0.2553 C 0 0 0 0 0 0 0.5403 11.3590 0.3605 N 0 0 0 0 0 0 0.2134 13.7949 0.3229 C 0 0 0 0 0 0 0.6041 14.3247 -1.0632 C 0 0 0 0 0 0 1.1382 15.7598 -1.0150 C 0 0 0 0 0 0 1.4569 16.1762 -2.3251 O 0 0 0 0 0 0 -2.5542 9.8719 -0.2022 N 0 0 0 0 0 0 1.1722 8.6440 -0.8863 C 0 0 0 0 0 0 0.9013 8.9607 -2.2460 C 0 0 0 0 0 0 1.8519 8.6903 -3.2562 C 0 0 0 0 0 0 3.0640 8.0974 -2.8711 C 0 0 0 0 0 0 3.3321 7.7869 -1.5543 C 0 0 0 0 0 0 2.4066 8.0465 -0.5316 C 0 0 0 0 0 0 4.5634 7.2247 -1.4617 O 0 0 0 0 0 0 5.0713 7.1953 -2.7706 C 0 0 0 0 0 0 4.1183 7.7405 -3.6470 O 0 0 0 0 0 0 -0.8547 6.5591 0.1960 C 0 0 0 0 0 0 -0.3805 6.0427 1.2058 O 0 0 0 0 0 0 -1.1557 5.8882 -0.9307 N 0 0 0 0 0 0 -1.0478 4.4992 -1.2046 C 0 0 0 0 0 0 -0.9858 4.1084 -2.5596 C 0 0 0 0 0 0 -0.8960 2.7462 -2.9061 C 0 0 0 0 0 0 -0.8765 1.7623 -1.9004 C 0 0 0 0 0 0 -0.9504 2.1414 -0.5476 C 0 0 0 0 0 0 -1.0398 3.5029 -0.1980 C 0 0 0 0 0 0 -0.7684 0.0950 -2.3266 Cl 0 0 0 0 0 0 -3.7204 7.0013 0.6291 H 0 0 0 0 0 0 -4.5214 8.3138 -0.2221 H 0 0 0 0 0 0 -3.6543 7.0860 -1.1355 H 0 0 0 0 0 0 -0.5572 14.4268 0.7651 H 0 0 0 0 0 0 1.0715 13.8287 0.9952 H 0 0 0 0 0 0 1.3583 13.6679 -1.4999 H 0 0 0 0 0 0 -0.2636 14.2775 -1.7230 H 0 0 0 0 0 0 0.3929 16.4354 -0.5923 H 0 0 0 0 0 0 2.0299 15.8182 -0.3888 H 0 0 0 0 0 0 1.8040 17.0560 -2.2974 H 0 0 0 0 0 0 -3.4785 10.2625 -0.3104 H 0 0 0 0 0 0 -0.0382 9.4210 -2.5166 H 0 0 0 0 0 0 1.6586 8.9327 -4.2905 H 0 0 0 0 0 0 2.6362 7.7871 0.4917 H 0 0 0 0 0 0 5.9897 7.7816 -2.8187 H 0 0 0 0 0 0 5.2854 6.1648 -3.0565 H 0 0 0 0 0 0 -1.4338 6.4726 -1.7026 H 0 0 0 0 0 0 -0.9956 4.8484 -3.3465 H 0 0 0 0 0 0 -0.8408 2.4530 -3.9441 H 0 0 0 0 0 0 -0.9400 1.3862 0.2243 H 0 0 0 0 0 0 -1.1063 3.7588 0.8491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 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 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01890654 > 4_R_6_3_16_5 > 25.1714 > 0.00010141 > 1 > 4_R_6_3_16_5 $$$$ ZINC01890659 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.6011 2.5516 5.7260 C 0 0 0 0 0 0 -1.1837 3.6971 6.1192 C 0 0 0 0 0 0 -2.7152 3.8845 6.1196 C 0 0 1 0 0 0 -3.1338 2.9092 6.3723 H 0 0 0 0 0 0 -3.1850 4.8595 7.2493 C 0 0 1 0 0 0 -3.0459 4.3246 8.1895 H 0 0 0 0 0 0 -2.2686 5.9860 7.3434 N 0 0 0 0 0 0 -0.9666 5.9476 7.0732 C 0 0 0 0 0 0 -0.3167 7.0563 7.3837 N 0 0 0 0 0 0 -1.3547 7.7797 7.9044 C 0 0 0 0 0 0 -2.5403 7.1706 7.9431 N 0 0 0 0 0 0 -1.2002 9.1861 8.3701 C 0 0 0 0 0 0 -1.4552 10.1917 7.2394 C 0 0 0 0 0 0 -1.3029 11.6445 7.7017 C 0 0 0 0 0 0 -1.5535 12.5050 6.6119 O 0 0 0 0 0 0 -0.4225 4.7751 6.5698 N 0 0 0 0 0 0 -4.6773 5.2219 7.1943 C 0 0 0 0 0 0 -5.1456 6.3321 6.4355 C 0 0 0 0 0 0 -6.5260 6.6163 6.3340 C 0 0 0 0 0 0 -7.4185 5.7679 7.0054 C 0 0 0 0 0 0 -6.9746 4.6927 7.7454 C 0 0 0 0 0 0 -5.6094 4.3898 7.8634 C 0 0 0 0 0 0 -8.0365 4.0368 8.2771 O 0 0 0 0 0 0 -9.1738 4.7528 7.8670 C 0 0 0 0 0 0 -8.7733 5.8226 7.0502 O 0 0 0 0 0 0 -3.2965 4.2497 4.7355 C 0 0 0 0 0 0 -2.6916 5.0328 4.0052 O 0 0 0 0 0 0 -4.4674 3.6727 4.4079 N 0 0 0 0 0 0 -5.2667 3.9127 3.2621 C 0 0 0 0 0 0 -6.6666 3.8108 3.4077 C 0 0 0 0 0 0 -7.5129 4.0212 2.3017 C 0 0 0 0 0 0 -6.9647 4.3242 1.0413 C 0 0 0 0 0 0 -5.5689 4.4149 0.8861 C 0 0 0 0 0 0 -4.7199 4.2066 1.9905 C 0 0 0 0 0 0 -8.0031 4.5787 -0.3116 Cl 0 0 0 0 0 0 -1.1884 1.7139 5.3773 H 0 0 0 0 0 0 0.4725 2.4283 5.7338 H 0 0 0 0 0 0 -0.1939 9.3154 8.7692 H 0 0 0 0 0 0 -1.8908 9.3636 9.1953 H 0 0 0 0 0 0 -2.4588 10.0368 6.8402 H 0 0 0 0 0 0 -0.7645 9.9925 6.4185 H 0 0 0 0 0 0 -0.2957 11.8248 8.0808 H 0 0 0 0 0 0 -2.0039 11.8680 8.5074 H 0 0 0 0 0 0 -1.4602 13.4032 6.8943 H 0 0 0 0 0 0 0.5796 4.7765 6.4561 H 0 0 0 0 0 0 -4.4407 6.9641 5.9124 H 0 0 0 0 0 0 -6.8832 7.4541 5.7537 H 0 0 0 0 0 0 -5.2916 3.5368 8.4445 H 0 0 0 0 0 0 -9.8424 4.0958 7.3097 H 0 0 0 0 0 0 -9.6967 5.1400 8.7425 H 0 0 0 0 0 0 -4.9059 3.1414 5.1425 H 0 0 0 0 0 0 -7.1046 3.5891 4.3703 H 0 0 0 0 0 0 -8.5843 3.9538 2.4189 H 0 0 0 0 0 0 -5.1481 4.6453 -0.0813 H 0 0 0 0 0 0 -3.6512 4.2755 1.8468 H 0 0 0 0 0 0 1 2 2 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC01890659 > 3_R_26_2_5_4 > 5_R_7_17_3_6 > 26.305 > 5.87881e-05 > 1 > 3_R_26_2_5_4 > 5_R_7_17_3_6 $$$$ ZINC01892453 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.1641 16.2032 -4.4673 C 0 0 0 0 0 0 -4.8879 15.8445 -6.1782 C 0 0 0 0 0 0 -4.3476 14.0217 -4.6096 C 0 0 0 0 0 0 -4.3091 13.6300 -3.1230 C 0 0 0 0 0 0 -4.3553 12.1047 -2.9084 C 0 0 0 0 0 0 -4.3371 11.7146 -1.4300 C 0 0 0 0 0 0 -4.2652 12.5609 -0.5400 O 0 0 0 0 0 0 -4.4091 10.3953 -1.2528 O 0 0 0 0 0 0 -4.4215 9.8736 0.0678 C 0 0 0 0 0 0 -4.6034 8.3707 0.0748 C 0 0 0 0 0 0 -5.8912 7.8177 -0.0308 C 0 0 0 0 0 0 -6.0761 6.4190 -0.0295 C 0 0 0 0 0 0 -4.9488 5.5511 0.0869 C 0 0 0 0 0 0 -5.0319 4.0597 0.1093 C 0 0 0 0 0 0 -6.0912 3.4357 0.0328 O 0 0 0 0 0 0 -3.7640 3.3369 0.2326 C 0 0 0 0 0 0 -2.5840 3.9827 0.3355 C 0 0 0 0 0 0 -2.5155 5.3548 0.2965 O 0 0 0 0 0 0 -3.6546 6.1203 0.1908 C 0 0 0 0 0 0 -3.4902 7.5192 0.1847 C 0 0 0 0 0 0 -2.2454 8.0459 0.2819 F 0 0 0 0 0 0 -1.2842 3.2859 0.4220 C 0 0 0 0 0 0 -0.1804 3.9632 0.9870 C 0 0 0 0 0 0 1.0710 3.3251 1.0944 C 0 0 0 0 0 0 1.2275 2.0031 0.6362 C 0 0 0 0 0 0 0.1296 1.3202 0.0733 C 0 0 0 0 0 0 -1.1211 1.9564 -0.0320 C 0 0 0 0 0 0 0.2774 0.0461 -0.3643 F 0 0 0 0 0 0 2.4140 1.3877 0.7300 N 0 0 0 0 0 0 -7.3417 5.9801 -0.1452 N 0 0 0 0 0 0 -6.9690 8.6354 -0.1402 F 0 0 0 0 0 0 -2.3296 15.8535 -5.0777 H 0 0 0 0 0 0 -3.2666 17.2781 -4.6266 H 0 0 0 0 0 0 -2.8969 16.0654 -3.4192 H 0 0 0 0 0 0 -5.8606 15.3968 -6.3896 H 0 0 0 0 0 0 -4.9994 16.9245 -6.2891 H 0 0 0 0 0 0 -4.1848 15.4988 -6.9383 H 0 0 0 0 0 0 -3.4831 13.6120 -5.1364 H 0 0 0 0 0 0 -5.2274 13.5551 -5.0578 H 0 0 0 0 0 0 -5.1513 14.0855 -2.5982 H 0 0 0 0 0 0 -3.4052 14.0145 -2.6485 H 0 0 0 0 0 0 -3.5050 11.6250 -3.3941 H 0 0 0 0 0 0 -5.2564 11.6832 -3.3549 H 0 0 0 0 0 0 -5.2324 10.3293 0.6385 H 0 0 0 0 0 0 -3.4915 10.1337 0.5756 H 0 0 0 0 0 0 -3.8243 2.2599 0.2510 H 0 0 0 0 0 0 -0.2845 4.9778 1.3442 H 0 0 0 0 0 0 1.9049 3.8594 1.5254 H 0 0 0 0 0 0 -1.9343 1.4061 -0.4782 H 0 0 0 0 0 0 2.4473 0.3995 0.5127 H 0 0 0 0 0 0 3.1306 1.7270 1.3535 H 0 0 0 0 0 0 -7.5593 4.9892 -0.0828 H 0 0 0 0 0 0 -8.1211 6.6255 -0.1301 H 0 0 0 0 0 0 -4.4219 15.4938 -4.8141 N 0 3 0 0 0 0 -5.1333 15.8364 -4.1805 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 54 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01892453 > 30.5659 > 4.57187e-05 > 1 $$$$ ZINC01895745 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.1331 12.3817 6.9167 C 0 0 0 0 0 0 5.3465 13.2774 6.1391 O 0 0 0 0 0 0 4.9193 12.8497 4.9008 C 0 0 0 0 0 0 4.1524 13.7112 4.1103 C 0 0 0 0 0 0 3.7496 13.2269 2.8593 C 0 0 0 0 0 0 4.0769 11.9913 2.4632 N 0 0 0 0 0 0 4.8064 11.2534 3.2850 C 0 0 0 0 0 0 5.2461 11.6139 4.4867 N 0 0 0 0 0 0 5.0963 10.0207 2.8135 O 0 0 0 0 0 0 5.8736 9.1503 3.6277 C 0 0 0 0 0 0 2.9998 14.0038 2.0591 N 0 0 0 0 0 0 2.5264 13.8088 0.4096 S 0 0 0 0 0 0 3.7385 14.0333 -0.3929 O 0 0 0 0 0 0 1.3554 14.6871 0.2627 O 0 0 0 0 0 0 1.9915 12.1023 0.2687 C 0 0 0 0 0 0 0.7354 11.7288 0.7829 C 0 0 0 0 0 0 0.3119 10.3882 0.6859 C 0 0 0 0 0 0 1.1404 9.4259 0.0701 C 0 0 0 0 0 0 2.4014 9.8083 -0.4383 C 0 0 0 0 0 0 2.8256 11.1485 -0.3453 C 0 0 0 0 0 0 0.7251 8.1512 0.0003 N 0 0 0 0 0 0 0.6638 7.2178 -1.0203 C 0 0 0 0 0 0 0.1103 6.0195 -0.8596 N 0 0 0 0 0 0 0.1373 5.2419 -2.0252 C 0 0 0 0 0 0 0.7217 5.9060 -3.0777 C 0 0 0 0 0 0 1.2525 7.5090 -2.6504 S 0 0 0 0 0 0 -0.4244 3.8961 -1.9986 C 0 0 0 0 0 0 -1.0034 3.2293 -0.9489 C 0 0 0 0 0 0 -1.4433 1.9167 -1.2941 C 0 0 0 0 0 0 -1.1932 1.6001 -2.6044 C 0 0 0 0 0 0 -0.4092 2.9129 -3.4428 S 0 0 0 0 0 0 7.0599 12.1197 6.4041 H 0 0 0 0 0 0 6.3980 12.8568 7.8608 H 0 0 0 0 0 0 5.5836 11.4676 7.1464 H 0 0 0 0 0 0 3.9030 14.6984 4.4671 H 0 0 0 0 0 0 5.3725 8.9375 4.5732 H 0 0 0 0 0 0 6.0192 8.2037 3.1082 H 0 0 0 0 0 0 6.8584 9.5724 3.8334 H 0 0 0 0 0 0 2.7860 14.9183 2.4114 H 0 0 0 0 0 0 0.1071 12.4742 1.2471 H 0 0 0 0 0 0 -0.6545 10.1098 1.0803 H 0 0 0 0 0 0 3.0565 9.0780 -0.8901 H 0 0 0 0 0 0 3.7935 11.4475 -0.7195 H 0 0 0 0 0 0 0.1546 7.8564 0.7771 H 0 0 0 0 0 0 0.8694 5.5456 -4.0831 H 0 0 0 0 0 0 -1.1211 3.6421 0.0426 H 0 0 0 0 0 0 -1.9203 1.2630 -0.5778 H 0 0 0 0 0 0 -1.4185 0.6824 -3.1288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 M END > ZINC01895745 > -148.929 > 0.000104929 > 1 $$$$ ZINC01896317 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.1970 0.1139 1.1586 C 0 0 0 0 0 0 -2.2040 1.5200 0.5692 C 0 0 0 0 0 0 -1.0002 2.1757 0.1980 C 0 0 0 0 0 0 -1.0676 3.4795 -0.3509 C 0 0 0 0 0 0 -2.3029 4.1300 -0.5144 C 0 0 0 0 0 0 -3.4959 3.4836 -0.1380 C 0 0 0 0 0 0 -3.4458 2.1770 0.3901 C 0 0 0 0 0 0 -5.1740 1.2414 0.8752 Br 0 0 0 0 0 0 -4.7033 4.1056 -0.3161 O 0 0 0 0 0 0 -5.0846 4.9274 0.7778 C 0 0 0 0 0 0 -6.4881 5.4872 0.5133 C 0 0 0 0 0 0 -7.4664 4.5641 0.9493 O 0 0 0 0 0 0 -2.3496 5.9859 -1.3141 Br 0 0 0 0 0 0 0.2362 1.4789 0.3310 N 0 0 0 0 0 0 1.4686 1.9783 0.5266 C 0 0 0 0 0 0 1.7450 3.1746 0.5506 O 0 0 0 0 0 0 2.5595 0.9510 0.6488 C 0 0 0 0 0 0 2.3435 -0.2843 1.3016 C 0 0 0 0 0 0 3.3934 -1.2161 1.4305 C 0 0 0 0 0 0 4.6825 -0.9291 0.9249 C 0 0 0 0 0 0 4.8951 0.3105 0.2808 C 0 0 0 0 0 0 3.8464 1.2405 0.1492 C 0 0 0 0 0 0 5.6966 -1.8201 1.0600 N 0 0 0 0 0 0 7.0429 -1.3997 1.4593 C 0 0 0 0 0 0 8.1290 -2.1243 0.6468 C 0 0 0 0 0 0 6.5729 -3.9881 0.2139 C 0 0 0 0 0 0 5.4702 -3.2665 1.0106 C 0 0 0 0 0 0 -2.9163 0.0372 1.9743 H 0 0 0 0 0 0 -2.4765 -0.6129 0.3953 H 0 0 0 0 0 0 -1.2349 -0.1740 1.5778 H 0 0 0 0 0 0 -0.1808 4.0048 -0.6730 H 0 0 0 0 0 0 -5.0504 4.3842 1.7243 H 0 0 0 0 0 0 -4.3796 5.7559 0.8583 H 0 0 0 0 0 0 -6.6279 6.4140 1.0711 H 0 0 0 0 0 0 -6.6197 5.7235 -0.5437 H 0 0 0 0 0 0 -8.3165 4.8516 0.6517 H 0 0 0 0 0 0 0.1779 0.4749 0.3497 H 0 0 0 0 0 0 1.3811 -0.5200 1.7318 H 0 0 0 0 0 0 3.1969 -2.1406 1.9528 H 0 0 0 0 0 0 5.8579 0.5691 -0.1328 H 0 0 0 0 0 0 4.0299 2.1890 -0.3379 H 0 0 0 0 0 0 7.1758 -0.3204 1.3708 H 0 0 0 0 0 0 7.1631 -1.6161 2.5225 H 0 0 0 0 0 0 9.1184 -1.8816 1.0379 H 0 0 0 0 0 0 8.1063 -1.7824 -0.3898 H 0 0 0 0 0 0 6.4548 -5.0696 0.2990 H 0 0 0 0 0 0 6.4795 -3.7442 -0.8462 H 0 0 0 0 0 0 5.4191 -3.6496 2.0315 H 0 0 0 0 0 0 4.5045 -3.4866 0.5504 H 0 0 0 0 0 0 7.9164 -3.5878 0.6876 N 0 3 0 0 0 0 8.0073 -3.8854 1.6478 H 0 0 0 0 0 0 8.6210 -4.0454 0.1278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 50 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC01896317 > 63.1339 > 4.37734e-05 > 1 $$$$ ZINC01905856 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.0209 1.5491 0.9735 C 0 0 0 0 0 0 0.1483 0.9213 0.5040 C 0 0 0 0 0 0 1.3297 1.6744 0.3132 C 0 0 0 0 0 0 1.3159 3.0600 0.5811 C 0 0 0 0 0 0 0.1556 3.6927 1.0687 C 0 0 0 0 0 0 -1.0188 2.9288 1.2520 C 0 0 0 0 0 0 0.2012 5.0216 1.2888 N 0 0 0 0 0 0 -0.6610 5.8218 2.0369 C 0 0 0 0 0 0 -1.2909 5.6231 3.1998 C 0 0 0 0 0 0 -2.0244 6.8211 3.5347 C 0 0 0 0 0 0 -2.7327 7.0115 4.5255 O 0 0 0 0 0 0 -1.7720 7.7004 2.5406 N 0 0 0 0 0 0 -0.9471 7.1700 1.6128 C 0 0 0 0 0 0 -0.5086 7.7176 0.5999 O 0 0 0 0 0 0 -2.3059 9.0291 2.4815 C 0 0 0 0 0 0 -1.4662 10.1322 2.1900 C 0 0 0 0 0 0 -1.9932 11.4369 2.1310 C 0 0 0 0 0 0 -3.3628 11.6567 2.3637 C 0 0 0 0 0 0 -4.2069 10.5699 2.6552 C 0 0 0 0 0 0 -3.6836 9.2637 2.7133 C 0 0 0 0 0 0 -4.0060 13.2553 2.2918 Cl 0 0 0 0 0 0 -1.2033 4.2237 4.2134 Cl 0 0 0 0 0 0 2.5829 1.0371 -0.2103 C 0 0 0 0 0 0 3.3886 1.6771 -0.8824 O 0 0 0 0 0 0 2.7823 -0.2310 0.1568 N 0 0 0 0 0 0 3.9294 -1.0443 -0.2091 C 0 0 0 0 0 0 3.4625 -2.4912 -0.3962 C 0 0 1 0 0 0 2.7790 -2.5612 -1.2452 H 0 0 0 0 0 0 4.5892 -3.5115 -0.5522 C 0 0 0 0 0 0 4.0214 -4.7823 0.0690 C 0 0 0 0 0 0 2.6858 -4.3469 0.6760 C 0 0 0 0 0 0 2.7838 -2.9338 0.7692 O 0 0 0 0 0 0 -1.9253 0.9743 1.1115 H 0 0 0 0 0 0 0.1233 -0.1355 0.2786 H 0 0 0 0 0 0 2.2184 3.6329 0.4170 H 0 0 0 0 0 0 -1.9346 3.3890 1.5899 H 0 0 0 0 0 0 0.7704 5.5409 0.6294 H 0 0 0 0 0 0 -0.4107 9.9905 2.0056 H 0 0 0 0 0 0 -1.3462 12.2717 1.9056 H 0 0 0 0 0 0 -5.2580 10.7400 2.8361 H 0 0 0 0 0 0 -4.3532 8.4466 2.9417 H 0 0 0 0 0 0 2.0989 -0.6781 0.7494 H 0 0 0 0 0 0 4.4036 -0.6822 -1.1235 H 0 0 0 0 0 0 4.6699 -0.9752 0.5885 H 0 0 0 0 0 0 4.8821 -3.6430 -1.5943 H 0 0 0 0 0 0 5.4726 -3.1976 0.0056 H 0 0 0 0 0 0 3.8806 -5.5756 -0.6658 H 0 0 0 0 0 0 4.6935 -5.1579 0.8415 H 0 0 0 0 0 0 1.8584 -4.6073 0.0137 H 0 0 0 0 0 0 2.4974 -4.8003 1.6497 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01905856 > 27_R_32_26_29_28 > 38.2209 > 0.000115483 > 1 > 27_R_32_26_29_28 $$$$ ZINC01906147 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.1133 14.0018 2.3155 C 0 0 0 0 0 0 -3.9361 12.8729 2.5693 O 0 0 0 0 0 0 -3.3440 11.6291 2.5874 C 0 0 0 0 0 0 -4.1828 10.5266 2.8369 C 0 0 0 0 0 0 -3.6669 9.2176 2.8722 C 0 0 0 0 0 0 -2.2883 8.9822 2.6585 C 0 0 0 0 0 0 -1.4437 10.0899 2.4097 C 0 0 0 0 0 0 -1.9635 11.3980 2.3732 C 0 0 0 0 0 0 -1.7597 7.6504 2.6917 N 0 0 0 0 0 0 -0.9167 7.1437 1.7667 C 0 0 0 0 0 0 -0.4510 7.7177 0.7807 O 0 0 0 0 0 0 -0.6461 5.7822 2.1569 C 0 0 0 0 0 0 -1.3028 5.5520 3.2987 C 0 0 0 0 0 0 -2.0376 6.7434 3.6537 C 0 0 0 0 0 0 -2.7646 6.9066 4.6358 O 0 0 0 0 0 0 -1.2449 4.1218 4.2706 Cl 0 0 0 0 0 0 0.2269 4.9992 1.4030 N 0 0 0 0 0 0 0.1763 3.6783 1.1398 C 0 0 0 0 0 0 -1.0074 2.9185 1.2738 C 0 0 0 0 0 0 -1.0138 1.5484 0.9519 C 0 0 0 0 0 0 0.1605 0.9261 0.4880 C 0 0 0 0 0 0 1.3515 1.6752 0.3464 C 0 0 0 0 0 0 1.3422 3.0518 0.6574 C 0 0 0 0 0 0 2.6109 1.0443 -0.1698 C 0 0 0 0 0 0 3.4358 1.6981 -0.8043 O 0 0 0 0 0 0 2.7928 -0.2361 0.1619 N 0 0 0 0 0 0 3.9412 -1.0472 -0.2047 C 0 0 0 0 0 0 3.4670 -2.4833 -0.4485 C 0 0 1 0 0 0 2.8014 -2.5200 -1.3137 H 0 0 0 0 0 0 4.5886 -3.5077 -0.6134 C 0 0 0 0 0 0 3.9965 -4.7933 -0.0479 C 0 0 0 0 0 0 2.6525 -4.3660 0.5459 C 0 0 0 0 0 0 2.7600 -2.9575 0.6872 O 0 0 0 0 0 0 -3.7251 14.9037 2.3323 H 0 0 0 0 0 0 -2.3421 14.1125 3.0790 H 0 0 0 0 0 0 -2.6442 13.9401 1.3327 H 0 0 0 0 0 0 -5.2372 10.6897 3.0045 H 0 0 0 0 0 0 -4.3446 8.3991 3.0687 H 0 0 0 0 0 0 -0.3857 9.9489 2.2401 H 0 0 0 0 0 0 -1.2790 12.2083 2.1768 H 0 0 0 0 0 0 0.8112 5.5353 0.7708 H 0 0 0 0 0 0 -1.9268 3.3755 1.6066 H 0 0 0 0 0 0 -1.9252 0.9770 1.0524 H 0 0 0 0 0 0 0.1326 -0.1228 0.2289 H 0 0 0 0 0 0 2.2522 3.6223 0.5310 H 0 0 0 0 0 0 2.0933 -0.6955 0.7257 H 0 0 0 0 0 0 4.4385 -0.6602 -1.0964 H 0 0 0 0 0 0 4.6643 -1.0103 0.6108 H 0 0 0 0 0 0 4.9042 -3.6070 -1.6525 H 0 0 0 0 0 0 5.4615 -3.2203 -0.0256 H 0 0 0 0 0 0 3.8639 -5.5596 -0.8125 H 0 0 0 0 0 0 4.6490 -5.2018 0.7248 H 0 0 0 0 0 0 1.8366 -4.5974 -0.1410 H 0 0 0 0 0 0 2.4405 -4.8490 1.5003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01906147 > 28_R_33_27_30_29 > 40.3828 > 0.00011105 > 1 > 28_R_33_27_30_29 $$$$ ZINC01906149 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.2713 -1.2033 -10.5437 C 0 0 0 0 0 0 -8.6259 -1.3904 -10.1617 O 0 0 0 0 0 0 -8.9299 -1.3657 -8.8182 C 0 0 0 0 0 0 -10.2811 -1.5441 -8.4660 C 0 0 0 0 0 0 -10.6860 -1.5316 -7.1180 C 0 0 0 0 0 0 -9.7384 -1.3410 -6.0848 C 0 0 0 0 0 0 -8.3794 -1.1635 -6.4376 C 0 0 0 0 0 0 -7.9785 -1.1743 -7.7872 C 0 0 0 0 0 0 -10.1431 -1.3271 -4.7098 N 0 0 0 0 0 0 -9.7389 -0.4032 -3.8098 C 0 0 0 0 0 0 -9.0344 0.5813 -4.0359 O 0 0 0 0 0 0 -10.3379 -0.7782 -2.5416 C 0 0 0 0 0 0 -11.0948 -1.8505 -2.7655 C 0 0 0 0 0 0 -10.9721 -2.2348 -4.1507 C 0 0 0 0 0 0 -11.5106 -3.1929 -4.7090 O 0 0 0 0 0 0 -12.0638 -2.6632 -1.5873 Cl 0 0 0 0 0 0 -10.1957 -0.0766 -1.3415 N 0 0 0 0 0 0 -9.0776 0.4723 -0.8208 C 0 0 0 0 0 0 -9.2182 1.4504 0.1843 C 0 0 0 0 0 0 -8.0824 2.0436 0.7669 C 0 0 0 0 0 0 -6.7930 1.6474 0.3639 C 0 0 0 0 0 0 -6.6337 0.6395 -0.6158 C 0 0 0 0 0 0 -7.7800 0.0668 -1.2067 C 0 0 0 0 0 0 -5.2725 0.1937 -1.0666 C 0 0 0 0 0 0 -5.0953 -0.2898 -2.1828 O 0 0 0 0 0 0 -4.3010 0.2899 -0.1554 N 0 0 0 0 0 0 -2.9159 -0.1000 -0.3560 C 0 0 0 0 0 0 -2.0197 0.8587 0.4340 C 0 0 2 0 0 0 -2.0969 1.8696 0.0275 H 0 0 0 0 0 0 -0.5516 0.4426 0.5131 C 0 0 0 0 0 0 -0.0929 0.9733 1.8662 C 0 0 0 0 0 0 -1.3703 1.5023 2.5220 C 0 0 0 0 0 0 -2.4223 0.8858 1.7950 O 0 0 0 0 0 0 -6.8980 -0.2294 -10.2242 H 0 0 0 0 0 0 -6.6310 -1.9877 -10.1378 H 0 0 0 0 0 0 -7.1948 -1.2451 -11.6301 H 0 0 0 0 0 0 -11.0164 -1.6931 -9.2429 H 0 0 0 0 0 0 -11.7327 -1.6731 -6.8902 H 0 0 0 0 0 0 -7.6275 -1.0113 -5.6756 H 0 0 0 0 0 0 -6.9312 -1.0308 -8.0028 H 0 0 0 0 0 0 -10.9892 -0.0936 -0.7180 H 0 0 0 0 0 0 -10.1990 1.7718 0.5030 H 0 0 0 0 0 0 -8.2015 2.8093 1.5197 H 0 0 0 0 0 0 -5.9339 2.1276 0.8101 H 0 0 0 0 0 0 -7.6409 -0.6960 -1.9585 H 0 0 0 0 0 0 -4.5268 0.6515 0.7587 H 0 0 0 0 0 0 -2.6432 -0.0823 -1.4131 H 0 0 0 0 0 0 -2.7914 -1.1255 -0.0067 H 0 0 0 0 0 0 0.0322 0.8390 -0.3183 H 0 0 0 0 0 0 -0.4585 -0.6441 0.4980 H 0 0 0 0 0 0 0.3424 0.1684 2.4597 H 0 0 0 0 0 0 0.6560 1.7602 1.7703 H 0 0 0 0 0 0 -1.4270 1.2670 3.5852 H 0 0 0 0 0 0 -1.4415 2.5854 2.4090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01906149 > 28_S_33_27_30_29 > 44.7458 > 5.89772e-05 > 1 > 28_S_33_27_30_29 $$$$ ZINC01911129 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 5.9091 -1.7794 1.1380 C 0 0 0 0 0 0 4.6685 -2.4713 1.1305 O 0 0 0 0 0 0 3.5071 -1.7450 0.9791 C 0 0 0 0 0 0 3.4782 -0.3443 0.7731 C 0 0 0 0 0 0 2.2452 0.3301 0.6295 C 0 0 0 0 0 0 1.0291 -0.3841 0.6999 C 0 0 0 0 0 0 1.0671 -1.7759 0.8998 C 0 0 0 0 0 0 2.2933 -2.4651 1.0407 C 0 0 0 0 0 0 2.3836 -3.8280 1.2430 O 0 0 0 0 0 0 1.1908 -4.5758 1.3986 C 0 0 0 0 0 0 1.6023 -6.0273 1.6727 C 0 0 0 0 0 0 0.3970 -6.9587 1.8873 C 0 0 0 0 0 0 1.4058 -9.1087 1.1383 C 0 0 0 0 0 0 1.7898 -10.5335 1.5805 C 0 0 0 0 0 0 0.6384 -11.1779 2.1063 O 0 0 0 0 0 0 0.1183 -10.5298 3.2580 C 0 0 0 0 0 0 -0.3231 -9.1067 2.8677 C 0 0 0 0 0 0 -0.1548 0.2320 0.5817 N 0 0 0 0 0 0 -0.1373 1.5476 0.4028 C 0 0 0 0 0 0 0.9400 2.3140 0.3210 N 0 0 0 0 0 0 2.1337 1.7199 0.4272 C 0 0 0 0 0 0 3.2210 2.5097 0.3242 N 0 0 0 0 0 0 3.3881 3.8398 0.1732 C 0 0 0 0 0 0 2.8701 4.7544 1.1125 C 0 0 0 0 0 0 3.0960 6.1354 0.9491 C 0 0 0 0 0 0 3.8379 6.6124 -0.1523 C 0 0 0 0 0 0 4.3610 5.7217 -1.1186 C 0 0 0 0 0 0 4.1133 4.3301 -0.9284 C 0 0 0 0 0 0 4.7059 3.6859 -1.9999 N 0 0 0 0 0 0 4.6435 2.6982 -2.1848 H 0 0 0 0 0 0 5.3216 4.6003 -2.8438 C 0 0 0 0 0 0 5.1284 5.8524 -2.3248 C 0 0 0 0 0 0 5.6489 7.3535 -2.9249 Cl 0 0 0 0 0 0 6.0927 -1.2780 0.1868 H 0 0 0 0 0 0 5.9559 -1.0502 1.9481 H 0 0 0 0 0 0 6.7178 -2.4936 1.2930 H 0 0 0 0 0 0 4.3927 0.2228 0.7376 H 0 0 0 0 0 0 0.1154 -2.2753 0.9392 H 0 0 0 0 0 0 0.6048 -4.1851 2.2324 H 0 0 0 0 0 0 0.5858 -4.5184 0.4921 H 0 0 0 0 0 0 2.2104 -6.3668 0.8340 H 0 0 0 0 0 0 2.2488 -6.0430 2.5514 H 0 0 0 0 0 0 -0.2161 -6.5376 2.6867 H 0 0 0 0 0 0 -0.2347 -6.9776 0.9967 H 0 0 0 0 0 0 0.7009 -9.1653 0.3062 H 0 0 0 0 0 0 2.2967 -8.6060 0.7609 H 0 0 0 0 0 0 2.5892 -10.5171 2.3235 H 0 0 0 0 0 0 2.1593 -11.1066 0.7292 H 0 0 0 0 0 0 0.8643 -10.5113 4.0545 H 0 0 0 0 0 0 -0.7326 -11.1004 3.6324 H 0 0 0 0 0 0 -0.6986 -8.5886 3.7521 H 0 0 0 0 0 0 -1.1537 -9.1652 2.1609 H 0 0 0 0 0 0 -1.0936 2.0412 0.3119 H 0 0 0 0 0 0 4.0691 1.9946 0.1727 H 0 0 0 0 0 0 2.2970 4.4012 1.9582 H 0 0 0 0 0 0 2.6953 6.8320 1.6722 H 0 0 0 0 0 0 4.0080 7.6725 -0.2740 H 0 0 0 0 0 0 5.8366 4.3017 -3.7466 H 0 0 0 0 0 0 0.7989 -8.3422 2.2612 N 0 3 0 0 0 0 1.5059 -8.2525 2.9797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 21 1 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 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 59 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 59 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 17 59 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC01911129 > -53.8471 > 7.28164e-05 > 1 $$$$ ZINC01923559 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.2866 -1.3062 0.8611 C 0 0 0 0 0 0 -2.5857 -0.3090 -0.2657 C 0 0 0 0 0 0 -2.4500 1.0795 0.1802 N 0 0 0 0 0 0 -3.7185 1.6501 0.6382 C 0 0 0 0 0 0 -4.4477 2.4032 -0.4820 C 0 0 0 0 0 0 -1.2688 1.7634 0.1729 C 0 0 0 0 0 0 -0.0449 1.1106 -0.1185 C 0 0 0 0 0 0 1.1737 1.8151 -0.1256 C 0 0 0 0 0 0 1.1901 3.1912 0.1581 C 0 0 0 0 0 0 2.4247 3.9665 0.1636 C 0 0 0 0 0 0 2.4334 5.2859 0.4357 C 0 0 0 0 0 0 1.1446 5.9590 0.7256 C 0 0 0 0 0 0 1.0066 7.2159 0.9851 N 0 0 0 0 0 0 -0.2321 7.7065 1.2343 N 0 0 0 0 0 0 -0.4787 8.9862 1.5381 C 0 0 0 0 0 0 0.4071 9.8276 1.6828 O 0 0 0 0 0 0 -1.9221 9.3252 1.7818 C 0 0 0 0 0 0 -2.9567 8.7053 1.0401 C 0 0 0 0 0 0 -4.3036 9.0489 1.2745 C 0 0 0 0 0 0 -4.6276 10.0187 2.2416 C 0 0 0 0 0 0 -3.6045 10.6516 2.9712 C 0 0 0 0 0 0 -2.2573 10.3100 2.7380 C 0 0 0 0 0 0 -6.5581 10.5052 2.5747 Br 0 0 0 0 0 0 -0.0382 5.2208 0.7302 O 0 0 0 0 0 0 -0.0100 3.8686 0.4499 C 0 0 0 0 0 0 -1.2238 3.1521 0.4564 C 0 0 0 0 0 0 3.7124 6.0342 0.4220 C 0 0 0 0 0 0 4.7807 5.5222 0.1053 O 0 0 0 0 0 0 3.7441 7.3158 0.7772 N 0 0 0 0 0 0 -2.9738 -1.1736 1.6969 H 0 0 0 0 0 0 -2.3919 -2.3317 0.5069 H 0 0 0 0 0 0 -1.2732 -1.1914 1.2452 H 0 0 0 0 0 0 -3.5978 -0.4807 -0.6359 H 0 0 0 0 0 0 -1.9414 -0.4968 -1.1251 H 0 0 0 0 0 0 -4.3655 0.8560 1.0149 H 0 0 0 0 0 0 -3.5534 2.3025 1.4961 H 0 0 0 0 0 0 -3.8498 3.2251 -0.8748 H 0 0 0 0 0 0 -4.6818 1.7385 -1.3138 H 0 0 0 0 0 0 -5.3872 2.8200 -0.1189 H 0 0 0 0 0 0 -0.0091 0.0547 -0.3349 H 0 0 0 0 0 0 2.0930 1.2935 -0.3482 H 0 0 0 0 0 0 3.3454 3.4440 -0.0593 H 0 0 0 0 0 0 -0.9863 7.0371 1.1903 H 0 0 0 0 0 0 -2.7308 7.9750 0.2767 H 0 0 0 0 0 0 -5.0936 8.5767 0.7089 H 0 0 0 0 0 0 -3.8555 11.4021 3.7065 H 0 0 0 0 0 0 -1.4752 10.8067 3.2962 H 0 0 0 0 0 0 -2.1237 3.7017 0.6779 H 0 0 0 0 0 0 2.8980 7.8086 1.0356 H 0 0 0 0 0 0 4.6350 7.7856 0.7587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 26 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01923559 > 2.13748 > 8.76321e-05 > 1 $$$$ ZINC01927935 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 10.6147 2.6979 -1.5560 C 0 0 0 0 0 0 9.9437 1.4489 -1.4943 O 0 0 0 0 0 0 8.5640 1.4401 -1.5115 C 0 0 0 0 0 0 7.7736 2.6149 -1.5735 C 0 0 0 0 0 0 6.3695 2.5341 -1.5864 C 0 0 0 0 0 0 5.7345 1.2792 -1.5378 C 0 0 0 0 0 0 6.5134 0.1064 -1.4773 C 0 0 0 0 0 0 7.9294 0.1769 -1.4636 C 0 0 0 0 0 0 8.7478 -0.9324 -1.4035 O 0 0 0 0 0 0 8.1486 -2.2185 -1.3834 C 0 0 0 0 0 0 4.2203 1.1897 -1.5432 C 0 0 0 0 0 0 3.6417 1.1159 -0.1233 C 0 0 0 0 0 0 2.1869 1.0397 -0.1419 N 0 0 0 0 0 0 1.5213 -0.2488 -0.1606 C 0 0 0 0 0 0 0.0656 0.1618 -0.1126 C 0 0 0 0 0 0 -0.8652 -0.6471 -0.1190 O 0 0 0 0 0 0 -0.0159 1.6326 -0.0604 C 0 0 0 0 0 0 1.2711 2.0771 -0.0791 C 0 0 0 0 0 0 1.6557 3.4053 -0.0472 N 0 0 0 0 0 0 -1.2638 2.3907 -0.0018 C 0 0 0 0 0 0 -2.4965 1.7119 0.0058 N 0 0 0 0 0 0 -2.4825 0.7012 -0.0302 H 0 0 0 0 0 0 -3.7055 2.2848 0.0568 C 0 0 0 0 0 0 -4.7488 1.6358 0.0604 O 0 0 0 0 0 0 -3.6954 3.7776 0.1094 C 0 0 0 0 0 0 -4.8908 4.5231 0.1661 C 0 0 0 0 0 0 -4.8345 5.9277 0.2143 C 0 0 0 0 0 0 -3.5887 6.5838 0.2058 C 0 0 0 0 0 0 -2.3951 5.8372 0.1490 C 0 0 0 0 0 0 -2.4426 4.4288 0.1005 C 0 0 0 0 0 0 -1.2464 3.6979 0.0443 N 0 0 0 0 0 0 -6.5395 7.0052 0.2957 Br 0 0 0 0 0 0 10.3678 3.3259 -0.6991 H 0 0 0 0 0 0 11.6910 2.5275 -1.5396 H 0 0 0 0 0 0 10.3800 3.2317 -2.4778 H 0 0 0 0 0 0 8.2227 3.5948 -1.6122 H 0 0 0 0 0 0 5.7849 3.4415 -1.6341 H 0 0 0 0 0 0 6.0033 -0.8432 -1.4403 H 0 0 0 0 0 0 7.5553 -2.3963 -2.2813 H 0 0 0 0 0 0 8.9303 -2.9773 -1.3501 H 0 0 0 0 0 0 7.5221 -2.3526 -0.5007 H 0 0 0 0 0 0 3.9176 0.3147 -2.1195 H 0 0 0 0 0 0 3.8095 2.0542 -2.0668 H 0 0 0 0 0 0 3.9548 1.9853 0.4562 H 0 0 0 0 0 0 4.0439 0.2458 0.3980 H 0 0 0 0 0 0 1.7819 -0.8515 0.7095 H 0 0 0 0 0 0 1.7383 -0.8024 -1.0742 H 0 0 0 0 0 0 0.9604 4.1432 0.0175 H 0 0 0 0 0 0 2.6182 3.7074 -0.0121 H 0 0 0 0 0 0 -5.8478 4.0210 0.1727 H 0 0 0 0 0 0 -3.5528 7.6624 0.2429 H 0 0 0 0 0 0 -1.4444 6.3500 0.1429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 M END > ZINC01927935 > 43.8115 > 8.02948e-05 > 1 $$$$ ZINC01927935 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 10.5086 2.6552 -1.9552 C 0 0 0 0 0 0 9.8613 1.4193 -1.6954 O 0 0 0 0 0 0 8.4823 1.3936 -1.6540 C 0 0 0 0 0 0 7.6712 2.5408 -1.8406 C 0 0 0 0 0 0 6.2693 2.4441 -1.7842 C 0 0 0 0 0 0 5.6571 1.2007 -1.5411 C 0 0 0 0 0 0 6.4564 0.0551 -1.3555 C 0 0 0 0 0 0 7.8705 0.1418 -1.4101 C 0 0 0 0 0 0 8.7083 -0.9406 -1.2350 O 0 0 0 0 0 0 8.1303 -2.2179 -1.0155 C 0 0 0 0 0 0 4.1453 1.0959 -1.4718 C 0 0 0 0 0 0 3.6244 1.2074 -0.0322 C 0 0 0 0 0 0 2.1720 1.1172 0.0187 N 0 0 0 0 0 0 1.5154 -0.1670 0.1737 C 0 0 0 0 0 0 0.0522 0.2244 0.1757 C 0 0 0 0 0 0 -0.8489 -0.5990 0.3499 O 0 0 0 0 0 0 -0.0423 1.6846 -0.0259 C 0 0 0 0 0 0 1.2408 2.1386 -0.0719 C 0 0 0 0 0 0 1.5980 3.4675 -0.2055 N 0 0 0 0 0 0 -1.3091 2.4809 -0.0442 C 0 0 0 0 0 0 -2.3849 1.9180 -0.5980 N 0 0 0 0 0 0 -4.3612 1.1371 -1.4189 H 0 0 0 0 0 0 -3.5121 2.6278 -0.6459 C 0 0 0 0 0 0 -4.5992 2.0235 -1.1942 O 0 0 0 0 0 0 -3.5778 3.9389 -0.1566 C 0 0 0 0 0 0 -4.7610 4.7072 -0.2006 C 0 0 0 0 0 0 -4.7568 6.0188 0.3063 C 0 0 0 0 0 0 -3.5758 6.5553 0.8529 C 0 0 0 0 0 0 -2.3993 5.7787 0.8914 C 0 0 0 0 0 0 -2.3879 4.4630 0.3886 C 0 0 0 0 0 0 -1.2643 3.7336 0.4282 N 0 0 0 0 0 0 -6.4392 7.1300 0.2505 Br 0 0 0 0 0 0 10.2866 3.3918 -1.1820 H 0 0 0 0 0 0 11.5874 2.5002 -1.9617 H 0 0 0 0 0 0 10.2277 3.0554 -2.9303 H 0 0 0 0 0 0 8.1022 3.5114 -2.0295 H 0 0 0 0 0 0 5.6675 3.3299 -1.9290 H 0 0 0 0 0 0 5.9627 -0.8858 -1.1699 H 0 0 0 0 0 0 7.5045 -2.5223 -1.8555 H 0 0 0 0 0 0 8.9244 -2.9573 -0.9121 H 0 0 0 0 0 0 7.5417 -2.2366 -0.0975 H 0 0 0 0 0 0 3.8327 0.1492 -1.9138 H 0 0 0 0 0 0 3.7004 1.8793 -2.0874 H 0 0 0 0 0 0 3.9469 2.1500 0.4113 H 0 0 0 0 0 0 4.0581 0.4184 0.5839 H 0 0 0 0 0 0 1.7861 -0.6474 1.1139 H 0 0 0 0 0 0 1.7337 -0.8349 -0.6594 H 0 0 0 0 0 0 0.8567 4.1423 -0.0267 H 0 0 0 0 0 0 2.5164 3.7832 0.0668 H 0 0 0 0 0 0 -5.6671 4.2950 -0.6206 H 0 0 0 0 0 0 -3.5791 7.5628 1.2417 H 0 0 0 0 0 0 -1.4938 6.1853 1.3127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 M END > ZINC01927935 > -16.9684 > 0.000123145 > 1 $$$$ ZINC01927935 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 10.5221 2.8296 -1.6367 C 0 0 0 0 0 0 9.8912 1.5719 -1.4519 O 0 0 0 0 0 0 8.5137 1.5109 -1.5026 C 0 0 0 0 0 0 7.6865 2.6422 -1.7138 C 0 0 0 0 0 0 6.2868 2.5094 -1.7527 C 0 0 0 0 0 0 5.6931 1.2450 -1.5816 C 0 0 0 0 0 0 6.5090 0.1152 -1.3726 C 0 0 0 0 0 0 7.9207 0.2384 -1.3311 C 0 0 0 0 0 0 8.7738 -0.8270 -1.1282 O 0 0 0 0 0 0 8.2175 -2.1238 -0.9777 C 0 0 0 0 0 0 4.1837 1.0980 -1.6148 C 0 0 0 0 0 0 3.5719 1.1104 -0.2066 C 0 0 0 0 0 0 2.1210 0.9840 -0.2504 N 0 0 0 0 0 0 1.5095 -0.3322 -0.2499 C 0 0 0 0 0 0 0.0358 0.0047 -0.2044 C 0 0 0 0 0 0 -0.8344 -0.8665 -0.2078 O 0 0 0 0 0 0 -0.1056 1.4789 -0.1441 C 0 0 0 0 0 0 1.1611 1.9804 -0.2176 C 0 0 0 0 0 0 1.4975 3.3244 -0.3025 N 0 0 0 0 0 0 -1.3586 2.2279 -0.0962 C 0 0 0 0 0 0 -2.5131 1.6339 -0.2400 N 0 0 0 0 0 0 -0.3767 3.9738 0.3468 H 0 0 0 0 0 0 -3.7076 2.3617 -0.1815 C 0 0 0 0 0 0 -4.8161 1.8475 -0.3241 O 0 0 0 0 0 0 -3.6201 3.8501 0.0707 C 0 0 0 0 0 0 -4.7692 4.6652 0.1543 C 0 0 0 0 0 0 -4.6324 6.0448 0.4002 C 0 0 0 0 0 0 -3.3536 6.6137 0.5645 C 0 0 0 0 0 0 -2.2018 5.8062 0.4820 C 0 0 0 0 0 0 -2.3446 4.4267 0.2324 C 0 0 0 0 0 0 -1.2962 3.5985 0.1398 N 0 0 0 0 0 0 -6.2731 7.2145 0.5200 Br 0 0 0 0 0 0 10.2307 3.5396 -0.8616 H 0 0 0 0 0 0 11.6026 2.7008 -1.5752 H 0 0 0 0 0 0 10.2959 3.2490 -2.6179 H 0 0 0 0 0 0 8.1041 3.6274 -1.8496 H 0 0 0 0 0 0 5.6750 3.3847 -1.9157 H 0 0 0 0 0 0 6.0303 -0.8430 -1.2439 H 0 0 0 0 0 0 7.6563 -2.4226 -1.8641 H 0 0 0 0 0 0 9.0228 -2.8452 -0.8399 H 0 0 0 0 0 0 7.5710 -2.1811 -0.1011 H 0 0 0 0 0 0 3.9297 0.1693 -2.1273 H 0 0 0 0 0 0 3.7553 1.9016 -2.2151 H 0 0 0 0 0 0 3.8457 2.0277 0.3160 H 0 0 0 0 0 0 3.9869 0.2934 0.3859 H 0 0 0 0 0 0 1.7958 -0.9121 0.6275 H 0 0 0 0 0 0 1.7474 -0.8901 -1.1554 H 0 0 0 0 0 0 1.0682 3.8226 -1.0744 H 0 0 0 0 0 0 2.4881 3.5277 -0.2774 H 0 0 0 0 0 0 -5.7550 4.2401 0.0334 H 0 0 0 0 0 0 -3.2623 7.6728 0.7547 H 0 0 0 0 0 0 -1.2271 6.2531 0.6109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 31 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 31 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 M END > ZINC01927935 > 64.185 > 7.13779e-05 > 1 $$$$ ZINC01933386 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.9771 4.0325 0.9319 C 0 0 0 0 0 0 5.3215 3.4690 -0.1935 O 0 0 0 0 0 0 4.0190 3.0368 -0.0496 C 0 0 0 0 0 0 3.3009 3.1056 1.1709 C 0 0 0 0 0 0 1.9742 2.6446 1.2499 C 0 0 0 0 0 0 1.3468 2.1098 0.1097 C 0 0 0 0 0 0 2.0526 2.0394 -1.1073 C 0 0 0 0 0 0 3.3903 2.4992 -1.1971 C 0 0 0 0 0 0 4.1348 2.4534 -2.3580 O 0 0 0 0 0 0 3.5299 1.9257 -3.5288 C 0 0 0 0 0 0 -0.0794 1.6014 0.1798 C 0 0 0 0 0 0 -0.1367 0.0692 0.2677 C 0 0 0 0 0 0 -1.5090 -0.4186 0.2314 N 0 0 0 0 0 0 -2.2984 -0.6279 -0.8946 C 0 0 0 0 0 0 -3.5116 -1.0931 -0.4952 C 0 0 0 0 0 0 -4.5192 -1.4073 -1.5196 C 0 0 0 0 0 0 -4.2189 -1.2338 -2.7726 N 0 0 0 0 0 0 -2.9613 -0.7460 -3.1448 N 0 0 0 0 0 0 -2.8187 -0.6310 -4.1373 H 0 0 0 0 0 0 -1.9493 -0.4088 -2.3123 C 0 0 0 0 0 0 -0.8680 0.0302 -2.6917 O 0 0 0 0 0 0 -3.5467 -1.1920 0.9213 C 0 0 0 0 0 0 -2.2991 -0.7639 1.3267 C 0 0 0 0 0 0 -1.8493 -0.6718 2.6406 N 0 0 0 0 0 0 -4.8572 -1.8062 1.9398 S 0 0 0 0 0 0 -4.7105 -1.2357 3.2899 O 0 0 0 0 0 0 -6.1223 -1.6507 1.2030 O 0 0 0 0 0 0 -4.4821 -3.5538 2.0361 C 0 0 0 0 0 0 -5.0958 -4.4534 1.1409 C 0 0 0 0 0 0 -4.7727 -5.8245 1.2002 C 0 0 0 0 0 0 -3.8372 -6.2887 2.1471 C 0 0 0 0 0 0 -3.2226 -5.3845 3.0369 C 0 0 0 0 0 0 -3.5432 -4.0127 2.9815 C 0 0 0 0 0 0 -3.4415 -7.9650 2.2146 Cl 0 0 0 0 0 0 5.4609 4.9246 1.2889 H 0 0 0 0 0 0 6.0627 3.3114 1.7458 H 0 0 0 0 0 0 6.9867 4.3284 0.6472 H 0 0 0 0 0 0 3.7480 3.5097 2.0654 H 0 0 0 0 0 0 1.4444 2.7060 2.1896 H 0 0 0 0 0 0 1.5445 1.6231 -1.9645 H 0 0 0 0 0 0 2.6574 2.5096 -3.8250 H 0 0 0 0 0 0 4.2452 1.9637 -4.3502 H 0 0 0 0 0 0 3.2397 0.8830 -3.3931 H 0 0 0 0 0 0 -0.6128 1.9495 -0.7056 H 0 0 0 0 0 0 -0.5897 2.0445 1.0359 H 0 0 0 0 0 0 0.4230 -0.3891 -0.5475 H 0 0 0 0 0 0 0.3452 -0.2742 1.1830 H 0 0 0 0 0 0 -5.5035 -1.7799 -1.2343 H 0 0 0 0 0 0 -0.9687 -0.2717 2.9298 H 0 0 0 0 0 0 -2.5293 -0.7446 3.3953 H 0 0 0 0 0 0 -5.8155 -4.0909 0.4210 H 0 0 0 0 0 0 -5.2424 -6.5224 0.5221 H 0 0 0 0 0 0 -2.5060 -5.7449 3.7607 H 0 0 0 0 0 0 -3.0762 -3.3110 3.6578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC01933386 > 60.4451 > 9.75558e-05 > 1 $$$$ ZINC01933386 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.0971 3.8326 0.8135 C 0 0 0 0 0 0 5.3371 3.4639 -0.3268 O 0 0 0 0 0 0 4.0424 3.0240 -0.1429 C 0 0 0 0 0 0 3.4328 2.8928 1.1300 C 0 0 0 0 0 0 2.1082 2.4343 1.2466 C 0 0 0 0 0 0 1.3737 2.1017 0.0936 C 0 0 0 0 0 0 1.9710 2.2333 -1.1763 C 0 0 0 0 0 0 3.3061 2.6923 -1.3041 C 0 0 0 0 0 0 3.9489 2.8378 -2.5162 O 0 0 0 0 0 0 3.2356 2.5344 -3.7057 C 0 0 0 0 0 0 -0.0476 1.5922 0.2153 C 0 0 0 0 0 0 -0.0831 0.0806 0.4932 C 0 0 0 0 0 0 -1.4369 -0.4523 0.3954 N 0 0 0 0 0 0 -2.0987 -0.7963 -0.7889 C 0 0 0 0 0 0 -3.3897 -1.2756 -0.4280 C 0 0 0 0 0 0 -4.2309 -1.6923 -1.4896 C 0 0 0 0 0 0 -3.8040 -1.6366 -2.7733 N 0 0 0 0 0 0 -2.5933 -1.1768 -3.1004 N 0 0 0 0 0 0 0.0407 -0.0896 -1.8156 H 0 0 0 0 0 0 -1.7368 -0.7546 -2.1517 C 0 0 0 0 0 0 -0.5170 -0.2937 -2.5467 O 0 0 0 0 0 0 -3.4770 -1.2018 0.9972 C 0 0 0 0 0 0 -2.2950 -0.7020 1.4654 C 0 0 0 0 0 0 -1.8815 -0.4372 2.7606 N 0 0 0 0 0 0 -4.9050 -1.7674 1.8571 S 0 0 0 0 0 0 -4.8535 -1.1761 3.2035 O 0 0 0 0 0 0 -6.0597 -1.5409 0.9756 O 0 0 0 0 0 0 -4.6205 -3.5295 1.9998 C 0 0 0 0 0 0 -5.1646 -4.4091 1.0422 C 0 0 0 0 0 0 -4.9060 -5.7918 1.1402 C 0 0 0 0 0 0 -4.1035 -6.2869 2.1882 C 0 0 0 0 0 0 -3.5568 -5.4022 3.1399 C 0 0 0 0 0 0 -3.8124 -4.0187 3.0453 C 0 0 0 0 0 0 -3.7868 -7.9770 2.3047 Cl 0 0 0 0 0 0 5.6305 4.6569 1.3546 H 0 0 0 0 0 0 6.2383 2.9878 1.4888 H 0 0 0 0 0 0 7.0841 4.1663 0.4935 H 0 0 0 0 0 0 3.9637 3.1381 2.0363 H 0 0 0 0 0 0 1.6623 2.3409 2.2263 H 0 0 0 0 0 0 1.3891 1.9796 -2.0489 H 0 0 0 0 0 0 2.3576 3.1718 -3.8185 H 0 0 0 0 0 0 3.8817 2.7103 -4.5657 H 0 0 0 0 0 0 2.9305 1.4875 -3.7327 H 0 0 0 0 0 0 -0.5891 1.8342 -0.7006 H 0 0 0 0 0 0 -0.5574 2.1335 1.0141 H 0 0 0 0 0 0 0.5564 -0.4622 -0.2022 H 0 0 0 0 0 0 0.3346 -0.1322 1.4775 H 0 0 0 0 0 0 -5.2274 -2.0730 -1.3241 H 0 0 0 0 0 0 -1.0162 0.0143 3.0152 H 0 0 0 0 0 0 -2.5632 -0.4721 3.5127 H 0 0 0 0 0 0 -5.7820 -4.0228 0.2437 H 0 0 0 0 0 0 -5.3229 -6.4746 0.4136 H 0 0 0 0 0 0 -2.9423 -5.7874 3.9408 H 0 0 0 0 0 0 -3.3974 -3.3309 3.7682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC01933386 > 2.25891 > 8.73296e-05 > 1 $$$$ ZINC01946900 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 12.0335 4.5669 -0.2497 C 0 0 0 0 0 0 10.8529 3.6217 -0.1675 C 0 0 0 0 0 0 10.8182 2.4595 -0.9632 C 0 0 0 0 0 0 9.7184 1.5828 -0.8872 C 0 0 0 0 0 0 8.6352 1.8571 -0.0227 C 0 0 0 0 0 0 8.6817 3.0230 0.7753 C 0 0 0 0 0 0 9.7805 3.9010 0.7026 C 0 0 0 0 0 0 7.4870 0.9346 0.0643 C 0 0 0 0 0 0 7.6451 -0.4022 0.0232 C 0 0 0 0 0 0 6.2530 1.5618 0.1368 N 0 0 0 0 0 0 5.0456 0.8749 0.1680 N 0 0 0 0 0 0 3.8890 1.5396 0.0841 C 0 0 0 0 0 0 3.8455 2.7665 -0.0197 O 0 0 0 0 0 0 2.6122 0.7054 0.1239 C 0 0 0 0 0 0 1.3372 1.5536 -0.0617 C 0 0 0 0 0 0 0.0557 0.7237 -0.0282 C 0 0 0 0 0 0 0.1164 -0.4957 0.1174 O 0 0 0 0 0 0 -1.0843 1.4240 -0.1511 N 0 0 0 0 0 0 -2.4323 0.9681 -0.1533 C 0 0 0 0 0 0 -2.7916 -0.3638 -0.4765 C 0 0 0 0 0 0 -4.1425 -0.7580 -0.4862 C 0 0 0 0 0 0 -5.1499 0.1735 -0.1827 C 0 0 0 0 0 0 -4.8060 1.5015 0.1271 C 0 0 0 0 0 0 -3.4541 1.9064 0.1404 C 0 0 0 0 0 0 -3.1204 3.3497 0.4808 C 0 0 0 0 0 0 -7.2039 -0.4246 -0.1986 I 0 0 0 0 0 0 11.8553 5.3251 -1.0124 H 0 0 0 0 0 0 12.1971 5.0697 0.7039 H 0 0 0 0 0 0 12.9464 4.0286 -0.5062 H 0 0 0 0 0 0 11.6326 2.2351 -1.6368 H 0 0 0 0 0 0 9.7047 0.7006 -1.5098 H 0 0 0 0 0 0 7.8765 3.2448 1.4604 H 0 0 0 0 0 0 9.7961 4.7870 1.3207 H 0 0 0 0 0 0 8.6301 -0.8410 -0.0460 H 0 0 0 0 0 0 6.8139 -1.0882 0.0607 H 0 0 0 0 0 0 6.1748 2.5687 0.0276 H 0 0 0 0 0 0 5.1074 -0.1275 0.2594 H 0 0 0 0 0 0 2.5731 0.1784 1.0782 H 0 0 0 0 0 0 2.6696 -0.0542 -0.6570 H 0 0 0 0 0 0 1.3822 2.0836 -1.0142 H 0 0 0 0 0 0 1.2815 2.3105 0.7220 H 0 0 0 0 0 0 -0.9699 2.4233 -0.1912 H 0 0 0 0 0 0 -2.0466 -1.1030 -0.7295 H 0 0 0 0 0 0 -4.4056 -1.7766 -0.7302 H 0 0 0 0 0 0 -5.5922 2.2062 0.3547 H 0 0 0 0 0 0 -2.6460 3.8431 -0.3677 H 0 0 0 0 0 0 -4.0169 3.9154 0.7364 H 0 0 0 0 0 0 -2.4460 3.3949 1.3366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC01946900 > -30.344 > 6.40688e-05 > 1 $$$$ ZINC01947766 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.2337 -3.2362 7.3257 C 0 0 0 0 0 0 -9.6079 -3.2797 6.6492 C 0 0 0 0 0 0 -9.5123 -3.0374 5.1557 C 0 0 0 0 0 0 -9.3373 -4.1201 4.2714 C 0 0 0 0 0 0 -9.2437 -3.8954 2.8849 C 0 0 0 0 0 0 -9.3239 -2.5826 2.3603 C 0 0 0 0 0 0 -9.4987 -1.5011 3.2573 C 0 0 0 0 0 0 -9.5901 -1.7273 4.6436 C 0 0 0 0 0 0 -9.2293 -2.3540 0.9487 N 0 0 0 0 0 0 -8.4392 -1.4157 0.3806 C 0 0 0 0 0 0 -7.7162 -0.6126 0.9722 O 0 0 0 0 0 0 -8.6259 -1.5385 -1.0552 C 0 0 0 0 0 0 -9.5320 -2.4947 -1.2514 C 0 0 0 0 0 0 -9.9240 -3.0470 0.0218 C 0 0 0 0 0 0 -10.7304 -3.9572 0.2238 O 0 0 0 0 0 0 -10.1496 -2.9960 -2.7860 Cl 0 0 0 0 0 0 -8.0345 -0.7347 -2.0351 N 0 0 0 0 0 0 -6.7878 -0.2177 -2.0870 C 0 0 0 0 0 0 -6.5463 0.8324 -2.9964 C 0 0 0 0 0 0 -5.2612 1.3965 -3.1167 C 0 0 0 0 0 0 -4.1922 0.9203 -2.3290 C 0 0 0 0 0 0 -4.4238 -0.1548 -1.4409 C 0 0 0 0 0 0 -5.7088 -0.7198 -1.3236 C 0 0 0 0 0 0 -2.8263 1.5270 -2.4782 C 0 0 0 0 0 0 -2.4562 2.0087 -3.5468 O 0 0 0 0 0 0 -2.0862 1.5577 -1.3673 N 0 0 0 0 0 0 -0.7452 2.1070 -1.2616 C 0 0 0 0 0 0 0.0590 1.2488 -0.2802 C 0 0 1 0 0 0 0.1868 0.2391 -0.6766 H 0 0 0 0 0 0 1.4168 1.8284 0.1121 C 0 0 0 0 0 0 1.6337 1.3198 1.5323 C 0 0 0 0 0 0 0.3033 0.6639 1.9106 C 0 0 0 0 0 0 -0.6243 1.1666 0.9607 O 0 0 0 0 0 0 -7.5699 -3.9974 6.9147 H 0 0 0 0 0 0 -7.7570 -2.2660 7.1830 H 0 0 0 0 0 0 -8.3205 -3.4116 8.3980 H 0 0 0 0 0 0 -10.2660 -2.5318 7.0936 H 0 0 0 0 0 0 -10.0809 -4.2463 6.8276 H 0 0 0 0 0 0 -9.2739 -5.1287 4.6530 H 0 0 0 0 0 0 -9.1129 -4.7446 2.2294 H 0 0 0 0 0 0 -9.5595 -0.4857 2.8919 H 0 0 0 0 0 0 -9.7174 -0.8887 5.3127 H 0 0 0 0 0 0 -8.5681 -0.6143 -2.8839 H 0 0 0 0 0 0 -7.3458 1.2250 -3.6075 H 0 0 0 0 0 0 -5.0928 2.2036 -3.8162 H 0 0 0 0 0 0 -3.6182 -0.5642 -0.8489 H 0 0 0 0 0 0 -5.8432 -1.5470 -0.6438 H 0 0 0 0 0 0 -2.4781 1.1859 -0.5148 H 0 0 0 0 0 0 -0.8204 3.1354 -0.9066 H 0 0 0 0 0 0 -0.2448 2.1351 -2.2316 H 0 0 0 0 0 0 2.2082 1.5245 -0.5739 H 0 0 0 0 0 0 1.3803 2.9186 0.1183 H 0 0 0 0 0 0 2.4548 0.6047 1.5936 H 0 0 0 0 0 0 1.8627 2.1499 2.2016 H 0 0 0 0 0 0 0.3668 -0.4210 1.8115 H 0 0 0 0 0 0 -0.0054 0.8944 2.9307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01947766 > 28_R_33_27_30_29 > 48.5757 > 5.6988e-05 > 1 > 28_R_33_27_30_29 $$$$ ZINC01947767 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.2601 11.7979 3.5359 C 0 0 0 0 0 0 3.2407 11.1531 4.4809 C 0 0 0 0 0 0 2.9077 9.7320 4.0709 C 0 0 0 0 0 0 3.6607 8.6535 4.5754 C 0 0 0 0 0 0 3.3553 7.3341 4.1915 C 0 0 0 0 0 0 2.2903 7.0720 3.2959 C 0 0 0 0 0 0 1.5403 8.1628 2.7932 C 0 0 0 0 0 0 1.8482 9.4817 3.1768 C 0 0 0 0 0 0 1.9793 5.7290 2.9048 N 0 0 0 0 0 0 1.7596 5.3394 1.6310 C 0 0 0 0 0 0 1.7653 6.0406 0.6175 O 0 0 0 0 0 0 1.5002 3.9217 1.6721 C 0 0 0 0 0 0 1.5425 3.5411 2.9533 C 0 0 0 0 0 0 1.8632 4.6925 3.7638 C 0 0 0 0 0 0 1.9982 4.7271 4.9887 O 0 0 0 0 0 0 1.1944 1.9712 3.5921 Cl 0 0 0 0 0 0 1.2055 3.2320 0.4969 N 0 0 0 0 0 0 1.5320 1.9731 0.1429 C 0 0 0 0 0 0 0.8355 1.3792 -0.9287 C 0 0 0 0 0 0 1.1535 0.0742 -1.3531 C 0 0 0 0 0 0 2.1754 -0.6585 -0.7134 C 0 0 0 0 0 0 2.8996 -0.0504 0.3374 C 0 0 0 0 0 0 2.5811 1.2552 0.7601 C 0 0 0 0 0 0 2.5115 -2.0428 -1.1881 C 0 0 0 0 0 0 2.3827 -2.3615 -2.3682 O 0 0 0 0 0 0 2.9020 -2.8964 -0.2374 N 0 0 0 0 0 0 3.3619 -4.2553 -0.4797 C 0 0 0 0 0 0 4.8811 -4.2535 -0.6877 C 0 0 2 0 0 0 5.1516 -3.6290 -1.5422 H 0 0 0 0 0 0 5.5027 -5.6395 -0.8421 C 0 0 0 0 0 0 6.9168 -5.4628 -0.3032 C 0 0 0 0 0 0 6.9010 -4.0822 0.3586 C 0 0 0 0 0 0 5.5242 -3.7552 0.4751 O 0 0 0 0 0 0 4.4879 12.8182 3.8444 H 0 0 0 0 0 0 5.1943 11.2356 3.5240 H 0 0 0 0 0 0 3.8800 11.8342 2.5146 H 0 0 0 0 0 0 2.3250 11.7455 4.5017 H 0 0 0 0 0 0 3.6264 11.1524 5.5012 H 0 0 0 0 0 0 4.4771 8.8337 5.2596 H 0 0 0 0 0 0 3.9480 6.5261 4.5963 H 0 0 0 0 0 0 0.7230 8.0006 2.1050 H 0 0 0 0 0 0 1.2683 10.3015 2.7784 H 0 0 0 0 0 0 0.9537 3.8400 -0.2746 H 0 0 0 0 0 0 0.0435 1.9148 -1.4319 H 0 0 0 0 0 0 0.6098 -0.3703 -2.1753 H 0 0 0 0 0 0 3.7164 -0.5717 0.8159 H 0 0 0 0 0 0 3.1655 1.6983 1.5520 H 0 0 0 0 0 0 2.9863 -2.5456 0.7029 H 0 0 0 0 0 0 3.0973 -4.8694 0.3813 H 0 0 0 0 0 0 2.8574 -4.6910 -1.3444 H 0 0 0 0 0 0 4.9680 -6.3665 -0.2294 H 0 0 0 0 0 0 5.4807 -5.9901 -1.8744 H 0 0 0 0 0 0 7.1515 -6.2445 0.4202 H 0 0 0 0 0 0 7.6644 -5.5047 -1.0960 H 0 0 0 0 0 0 7.3952 -4.0751 1.3306 H 0 0 0 0 0 0 7.3926 -3.3446 -0.2779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01947767 > 28_S_33_27_30_29 > 44.7244 > 7.7313e-05 > 1 > 28_S_33_27_30_29 $$$$ ZINC01948947 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.4481 13.7278 4.2274 C 0 0 0 0 0 0 -3.5615 13.0730 2.8468 C 0 0 0 0 0 0 -3.0248 11.6551 2.8464 C 0 0 0 0 0 0 -3.8780 10.5739 3.1426 C 0 0 0 0 0 0 -3.3797 9.2574 3.1461 C 0 0 0 0 0 0 -2.0175 9.0012 2.8561 C 0 0 0 0 0 0 -1.1673 10.0949 2.5630 C 0 0 0 0 0 0 -1.6677 11.4107 2.5582 C 0 0 0 0 0 0 -1.5095 7.6613 2.8603 N 0 0 0 0 0 0 -0.7282 7.1414 1.8897 C 0 0 0 0 0 0 -0.3118 7.7057 0.8763 O 0 0 0 0 0 0 -0.4554 5.7766 2.2669 C 0 0 0 0 0 0 -1.0495 5.5574 3.4445 C 0 0 0 0 0 0 -1.7460 6.7595 3.8382 C 0 0 0 0 0 0 -2.4153 6.9325 4.8590 O 0 0 0 0 0 0 -0.9574 4.1273 4.4142 Cl 0 0 0 0 0 0 0.3620 4.9802 1.4661 N 0 0 0 0 0 0 0.2771 3.6601 1.2083 C 0 0 0 0 0 0 -0.9080 2.9179 1.4107 C 0 0 0 0 0 0 -0.9529 1.5478 1.0921 C 0 0 0 0 0 0 0.1839 0.9078 0.5632 C 0 0 0 0 0 0 1.3757 1.6392 0.3526 C 0 0 0 0 0 0 1.4043 3.0160 0.6613 C 0 0 0 0 0 0 2.5943 0.9892 -0.2332 C 0 0 0 0 0 0 3.3907 1.6297 -0.9158 O 0 0 0 0 0 0 2.7764 -0.2931 0.0910 N 0 0 0 0 0 0 3.8899 -1.1217 -0.3387 C 0 0 0 0 0 0 3.3810 -2.5503 -0.5547 C 0 0 1 0 0 0 2.6672 -2.5766 -1.3810 H 0 0 0 0 0 0 4.4760 -3.5915 -0.7820 C 0 0 0 0 0 0 3.8972 -4.8683 -0.1838 C 0 0 0 0 0 0 2.5955 -4.4208 0.4850 C 0 0 0 0 0 0 2.7322 -3.0142 0.6194 O 0 0 0 0 0 0 -4.0096 13.1667 4.9750 H 0 0 0 0 0 0 -2.4093 13.7732 4.5559 H 0 0 0 0 0 0 -3.8382 14.7455 4.2105 H 0 0 0 0 0 0 -3.0183 13.6638 2.1081 H 0 0 0 0 0 0 -4.6032 13.0635 2.5232 H 0 0 0 0 0 0 -4.9188 10.7500 3.3724 H 0 0 0 0 0 0 -4.0564 8.4476 3.3791 H 0 0 0 0 0 0 -0.1224 9.9369 2.3368 H 0 0 0 0 0 0 -1.0033 12.2323 2.3331 H 0 0 0 0 0 0 0.9162 5.5079 0.8005 H 0 0 0 0 0 0 -1.8001 3.3888 1.7945 H 0 0 0 0 0 0 -1.8654 0.9900 1.2453 H 0 0 0 0 0 0 0.1259 -0.1409 0.3079 H 0 0 0 0 0 0 2.3138 3.5730 0.4823 H 0 0 0 0 0 0 2.1037 -0.7411 0.6951 H 0 0 0 0 0 0 4.3425 -0.7422 -1.2571 H 0 0 0 0 0 0 4.6581 -1.0959 0.4350 H 0 0 0 0 0 0 4.7311 -3.6950 -1.8372 H 0 0 0 0 0 0 5.3847 -3.3176 -0.2443 H 0 0 0 0 0 0 3.7098 -5.6319 -0.9395 H 0 0 0 0 0 0 4.5859 -5.2872 0.5509 H 0 0 0 0 0 0 1.7387 -4.6395 -0.1546 H 0 0 0 0 0 0 2.4305 -4.9010 1.4500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01948947 > 28_R_33_27_30_29 > 37.9862 > 5.71571e-05 > 1 > 28_R_33_27_30_29 $$$$ ZINC01950004 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.3224 11.1914 1.5693 C 0 0 0 0 0 0 -3.9420 10.7666 2.0399 C 0 0 0 0 0 0 -3.0607 11.7577 2.5191 C 0 0 0 0 0 0 -1.7785 11.4110 2.9763 C 0 0 0 0 0 0 -1.3714 10.0670 2.9668 C 0 0 0 0 0 0 -2.2416 9.0595 2.4940 C 0 0 0 0 0 0 -3.5331 9.4077 2.0096 C 0 0 0 0 0 0 -4.4735 8.3350 1.4697 C 0 0 0 0 0 0 -1.7906 7.7082 2.5242 N 0 0 0 0 0 0 -0.8376 7.2183 1.7093 C 0 0 0 0 0 0 -0.2168 7.8230 0.8339 O 0 0 0 0 0 0 -0.6715 5.8316 2.0695 C 0 0 0 0 0 0 -1.4920 5.5800 3.0969 C 0 0 0 0 0 0 -2.2313 6.7833 3.4001 C 0 0 0 0 0 0 -3.0926 6.9390 4.2679 O 0 0 0 0 0 0 -1.6212 4.1090 3.9985 Cl 0 0 0 0 0 0 0.2737 5.0472 1.4103 N 0 0 0 0 0 0 0.2173 3.7419 1.0796 C 0 0 0 0 0 0 -0.9978 3.0240 1.0116 C 0 0 0 0 0 0 -1.0039 1.6701 0.6272 C 0 0 0 0 0 0 0.2029 1.0226 0.3017 C 0 0 0 0 0 0 1.4258 1.7299 0.3625 C 0 0 0 0 0 0 1.4181 3.0913 0.7343 C 0 0 0 0 0 0 2.7238 1.0726 -0.0032 C 0 0 0 0 0 0 3.6500 1.7193 -0.4873 O 0 0 0 0 0 0 2.8158 -0.2264 0.2915 N 0 0 0 0 0 0 3.9770 -1.0657 0.0502 C 0 0 0 0 0 0 3.4950 -2.4699 -0.3272 C 0 0 1 0 0 0 2.9576 -2.4425 -1.2778 H 0 0 0 0 0 0 4.5943 -3.5296 -0.3835 C 0 0 0 0 0 0 3.8865 -4.8142 0.0313 C 0 0 0 0 0 0 2.4865 -4.3606 0.4506 C 0 0 0 0 0 0 2.6191 -2.9649 0.6740 O 0 0 0 0 0 0 -6.0942 10.5815 2.0394 H 0 0 0 0 0 0 -5.5265 12.2318 1.8231 H 0 0 0 0 0 0 -5.4034 11.0891 0.4871 H 0 0 0 0 0 0 -3.3640 12.7944 2.5395 H 0 0 0 0 0 0 -1.1086 12.1764 3.3396 H 0 0 0 0 0 0 -0.3847 9.8147 3.3273 H 0 0 0 0 0 0 -5.0653 7.9164 2.2842 H 0 0 0 0 0 0 -5.1558 8.7262 0.7168 H 0 0 0 0 0 0 -3.9263 7.5251 0.9894 H 0 0 0 0 0 0 0.9610 5.5870 0.8955 H 0 0 0 0 0 0 -1.9391 3.5020 1.2352 H 0 0 0 0 0 0 -1.9386 1.1309 0.5731 H 0 0 0 0 0 0 0.1774 -0.0125 -0.0083 H 0 0 0 0 0 0 2.3551 3.6307 0.7627 H 0 0 0 0 0 0 2.0297 -0.6810 0.7314 H 0 0 0 0 0 0 4.6083 -0.6604 -0.7431 H 0 0 0 0 0 0 4.5781 -1.0929 0.9597 H 0 0 0 0 0 0 5.0496 -3.5963 -1.3721 H 0 0 0 0 0 0 5.3847 -3.3024 0.3332 H 0 0 0 0 0 0 3.8389 -5.5415 -0.7799 H 0 0 0 0 0 0 4.4091 -5.2803 0.8675 H 0 0 0 0 0 0 1.7694 -4.5295 -0.3545 H 0 0 0 0 0 0 2.1253 -4.8760 1.3411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01950004 > 28_R_33_27_30_29 > 36.7289 > 7.2305e-05 > 1 > 28_R_33_27_30_29 $$$$ ZINC01952591 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.4172 -5.9799 3.9374 C 0 0 0 0 0 0 -7.3439 -5.8694 2.7389 C 0 0 0 0 0 0 -7.9252 -7.0483 2.2281 C 0 0 0 0 0 0 -8.7788 -6.9975 1.1136 C 0 0 0 0 0 0 -9.0498 -5.7663 0.4948 C 0 0 0 0 0 0 -8.4741 -4.5749 0.9896 C 0 0 0 0 0 0 -7.6259 -4.6180 2.1312 C 0 0 0 0 0 0 -7.0183 -3.3371 2.6942 C 0 0 0 0 0 0 -8.7627 -3.3528 0.3149 N 0 0 0 0 0 0 -7.8759 -2.6876 -0.4528 C 0 0 0 0 0 0 -6.7167 -3.0290 -0.6900 O 0 0 0 0 0 0 -8.5713 -1.5072 -0.9379 C 0 0 0 0 0 0 -9.8226 -1.5751 -0.4824 C 0 0 0 0 0 0 -9.9674 -2.7524 0.3387 C 0 0 0 0 0 0 -10.9740 -3.1339 0.9385 O 0 0 0 0 0 0 -11.0789 -0.4368 -0.8193 Cl 0 0 0 0 0 0 -8.0472 -0.5375 -1.7983 N 0 0 0 0 0 0 -6.8072 -0.0035 -1.8423 C 0 0 0 0 0 0 -6.4395 0.7131 -2.9995 C 0 0 0 0 0 0 -5.1720 1.3197 -3.0963 C 0 0 0 0 0 0 -4.2525 1.2368 -2.0295 C 0 0 0 0 0 0 -4.6190 0.5195 -0.8674 C 0 0 0 0 0 0 -5.8887 -0.0832 -0.7702 C 0 0 0 0 0 0 -2.8965 1.8715 -2.1619 C 0 0 0 0 0 0 -2.3736 2.0355 -3.2621 O 0 0 0 0 0 0 -2.3441 2.2965 -1.0228 N 0 0 0 0 0 0 -1.0518 2.9496 -0.9042 C 0 0 0 0 0 0 -0.4030 2.5110 0.4123 C 0 0 1 0 0 0 -0.1869 1.4406 0.3891 H 0 0 0 0 0 0 0.8571 3.2862 0.7935 C 0 0 0 0 0 0 0.8400 3.2851 2.3175 C 0 0 0 0 0 0 -0.5127 2.6697 2.6837 C 0 0 0 0 0 0 -1.2825 2.7728 1.4953 O 0 0 0 0 0 0 -6.8846 -5.5448 4.8208 H 0 0 0 0 0 0 -6.1804 -7.0201 4.1624 H 0 0 0 0 0 0 -5.4765 -5.4632 3.7458 H 0 0 0 0 0 0 -7.7190 -8.0031 2.6895 H 0 0 0 0 0 0 -9.2217 -7.9046 0.7297 H 0 0 0 0 0 0 -9.7029 -5.7439 -0.3656 H 0 0 0 0 0 0 -6.8289 -3.4060 3.7642 H 0 0 0 0 0 0 -6.0747 -3.1226 2.1918 H 0 0 0 0 0 0 -7.6824 -2.4845 2.5595 H 0 0 0 0 0 0 -8.7151 -0.0838 -2.4045 H 0 0 0 0 0 0 -7.1200 0.7952 -3.8343 H 0 0 0 0 0 0 -4.9000 1.8512 -3.9978 H 0 0 0 0 0 0 -3.9300 0.4150 -0.0422 H 0 0 0 0 0 0 -6.1364 -0.6062 0.1403 H 0 0 0 0 0 0 -2.8513 2.1675 -0.1605 H 0 0 0 0 0 0 -1.2070 4.0289 -0.9206 H 0 0 0 0 0 0 -0.3989 2.7032 -1.7439 H 0 0 0 0 0 0 1.7586 2.8342 0.3786 H 0 0 0 0 0 0 0.8009 4.3132 0.4300 H 0 0 0 0 0 0 1.6625 2.7069 2.7399 H 0 0 0 0 0 0 0.9183 4.3044 2.6975 H 0 0 0 0 0 0 -0.3982 1.6170 2.9478 H 0 0 0 0 0 0 -0.9953 3.1789 3.5185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01952591 > 28_R_33_27_30_29 > 47.6103 > 9.61579e-05 > 1 > 28_R_33_27_30_29 $$$$ ZINC01952594 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.8829 8.6126 -8.1390 C 0 0 0 0 0 0 -3.2237 8.1216 -7.6208 C 0 0 0 0 0 0 -4.3832 8.4234 -8.3644 C 0 0 0 0 0 0 -5.6439 7.9810 -7.9306 C 0 0 0 0 0 0 -5.7529 7.2230 -6.7533 C 0 0 0 0 0 0 -4.6023 6.9069 -5.9972 C 0 0 0 0 0 0 -3.3259 7.3715 -6.4201 C 0 0 0 0 0 0 -2.0783 7.0641 -5.5983 C 0 0 0 0 0 0 -4.7630 6.1164 -4.8224 N 0 0 0 0 0 0 -5.3294 6.5697 -3.6865 C 0 0 0 0 0 0 -5.7244 7.7168 -3.4762 O 0 0 0 0 0 0 -5.3453 5.4430 -2.7689 C 0 0 0 0 0 0 -4.7638 4.4192 -3.3943 C 0 0 0 0 0 0 -4.3987 4.8231 -4.7303 C 0 0 0 0 0 0 -3.8557 4.1409 -5.6014 O 0 0 0 0 0 0 -4.4816 2.8548 -2.7157 Cl 0 0 0 0 0 0 -5.8007 5.4675 -1.4472 N 0 0 0 0 0 0 -6.8702 6.1040 -0.9227 C 0 0 0 0 0 0 -6.9250 6.2610 0.4777 C 0 0 0 0 0 0 -8.0274 6.8905 1.0889 C 0 0 0 0 0 0 -9.1007 7.3720 0.3049 C 0 0 0 0 0 0 -9.0615 7.1863 -1.0929 C 0 0 0 0 0 0 -7.9579 6.5589 -1.7028 C 0 0 0 0 0 0 -10.2930 8.0314 0.9370 C 0 0 0 0 0 0 -11.4144 7.9285 0.4449 O 0 0 0 0 0 0 -10.0337 8.7701 2.0187 N 0 0 0 0 0 0 -11.0160 9.5087 2.7941 C 0 0 0 0 0 0 -10.6720 9.3689 4.2803 C 0 0 2 0 0 0 -10.7738 8.3281 4.5957 H 0 0 0 0 0 0 -11.4788 10.2738 5.2104 C 0 0 0 0 0 0 -10.5177 10.5735 6.3547 C 0 0 0 0 0 0 -9.1896 9.9576 5.9091 C 0 0 0 0 0 0 -9.3334 9.7828 4.5077 O 0 0 0 0 0 0 -1.4936 9.4028 -7.4970 H 0 0 0 0 0 0 -1.1602 7.7969 -8.1712 H 0 0 0 0 0 0 -1.9697 9.0143 -9.1488 H 0 0 0 0 0 0 -4.3128 8.9990 -9.2760 H 0 0 0 0 0 0 -6.5276 8.2190 -8.5042 H 0 0 0 0 0 0 -6.7284 6.8848 -6.4352 H 0 0 0 0 0 0 -1.3109 7.8280 -5.7126 H 0 0 0 0 0 0 -2.3007 7.0171 -4.5331 H 0 0 0 0 0 0 -1.6576 6.1064 -5.9061 H 0 0 0 0 0 0 -5.3535 4.8175 -0.8175 H 0 0 0 0 0 0 -6.1165 5.9053 1.0996 H 0 0 0 0 0 0 -8.0445 6.9905 2.1645 H 0 0 0 0 0 0 -9.8856 7.5294 -1.7030 H 0 0 0 0 0 0 -7.9719 6.4302 -2.7740 H 0 0 0 0 0 0 -9.0793 8.8394 2.3382 H 0 0 0 0 0 0 -10.9829 10.5541 2.4853 H 0 0 0 0 0 0 -12.0305 9.1498 2.6094 H 0 0 0 0 0 0 -11.7449 11.2038 4.7062 H 0 0 0 0 0 0 -12.4021 9.7996 5.5447 H 0 0 0 0 0 0 -10.4182 11.6509 6.4920 H 0 0 0 0 0 0 -10.8531 10.1458 7.3001 H 0 0 0 0 0 0 -8.3318 10.5869 6.1480 H 0 0 0 0 0 0 -9.0391 8.9844 6.3794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01952594 > 28_S_33_27_30_29 > 47.89 > 0.000121137 > 1 > 28_S_33_27_30_29 $$$$ ZINC01952942 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.6887 2.9945 -0.1673 C 0 0 0 0 0 0 -4.2235 2.6149 -0.1122 C 0 0 0 0 0 0 -3.8282 1.2790 -0.3204 C 0 0 0 0 0 0 -2.4656 0.9280 -0.2665 C 0 0 0 0 0 0 -1.4803 1.9057 -0.0101 C 0 0 0 0 0 0 -1.8848 3.2446 0.2108 C 0 0 0 0 0 0 -3.2477 3.5948 0.1569 C 0 0 0 0 0 0 -0.1289 1.4657 0.0439 N 0 0 0 0 0 0 1.0083 2.1792 -0.0137 C 0 0 0 0 0 0 1.0665 3.4010 -0.1434 O 0 0 0 0 0 0 2.2952 1.3621 0.0766 C 0 0 0 0 0 0 3.5675 2.2255 -0.0497 C 0 0 0 0 0 0 4.8526 1.4038 0.0013 C 0 0 0 0 0 0 4.8081 0.1838 0.1473 O 0 0 0 0 0 0 5.9947 2.0946 -0.1216 N 0 0 0 0 0 0 7.2278 1.5288 -0.1001 N 0 0 0 0 0 0 8.2417 2.3098 -0.2281 C 0 0 0 0 0 0 9.6697 1.9995 -0.2438 C 0 0 0 0 0 0 10.5894 2.9736 -0.3903 C 0 0 0 0 0 0 11.9424 2.7483 -0.4129 O 0 0 0 0 0 0 12.4089 1.4601 -0.2794 C 0 0 0 0 0 0 13.8022 1.2498 -0.3046 C 0 0 0 0 0 0 14.3285 -0.0495 -0.1720 C 0 0 0 0 0 0 13.4625 -1.1467 -0.0132 C 0 0 0 0 0 0 12.0705 -0.9468 0.0132 C 0 0 0 0 0 0 11.5360 0.3546 -0.1194 C 0 0 0 0 0 0 10.0671 0.5717 -0.0923 C 0 0 0 0 0 0 9.2960 -0.3781 0.0453 O 0 0 0 0 0 0 14.2204 -3.0078 0.1766 Br 0 0 0 0 0 0 -6.1354 2.9148 0.8240 H 0 0 0 0 0 0 -5.8119 4.0194 -0.5186 H 0 0 0 0 0 0 -6.2364 2.3395 -0.8454 H 0 0 0 0 0 0 -4.5677 0.5175 -0.5217 H 0 0 0 0 0 0 -2.1866 -0.1025 -0.4302 H 0 0 0 0 0 0 -1.1697 4.0223 0.4315 H 0 0 0 0 0 0 -3.5375 4.6217 0.3267 H 0 0 0 0 0 0 -0.0019 0.4677 0.0932 H 0 0 0 0 0 0 2.3038 0.8291 1.0284 H 0 0 0 0 0 0 2.2829 0.6069 -0.7107 H 0 0 0 0 0 0 3.5473 2.7770 -0.9907 H 0 0 0 0 0 0 3.5938 2.9634 0.7532 H 0 0 0 0 0 0 5.9568 3.0952 -0.2383 H 0 0 0 0 0 0 8.0730 3.3813 -0.3468 H 0 0 0 0 0 0 10.3624 4.0239 -0.5041 H 0 0 0 0 0 0 14.4693 2.0906 -0.4264 H 0 0 0 0 0 0 15.3965 -0.2087 -0.1916 H 0 0 0 0 0 0 11.4151 -1.7978 0.1358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC01952942 > -15.1763 > 0.000143933 > 1 $$$$ ZINC01957416 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.5428 -1.9838 -0.7266 C 0 0 0 0 0 0 2.3301 -2.6894 -0.5130 O 0 0 0 0 0 0 1.1990 -1.9692 -0.1859 C 0 0 0 0 0 0 1.1896 -0.5695 0.0262 C 0 0 0 0 0 0 -0.0039 0.1059 0.3580 C 0 0 0 0 0 0 -1.1988 -0.6338 0.4906 C 0 0 0 0 0 0 -1.2153 -2.0340 0.2832 C 0 0 0 0 0 0 -0.0089 -2.6887 -0.0520 C 0 0 0 0 0 0 -0.0101 -4.0420 -0.2688 O 0 0 0 0 0 0 0.1635 -4.7943 0.9191 C 0 0 0 0 0 0 -2.3488 -2.8134 0.3965 O 0 0 0 0 0 0 -3.5881 -2.1718 0.6567 C 0 0 0 0 0 0 -0.0021 1.5626 0.5864 C 0 0 0 0 0 0 0.9877 2.1731 1.2654 C 0 0 0 0 0 0 -1.0660 2.2338 0.0051 N 0 0 0 0 0 0 -1.2512 3.6071 0.1027 N 0 0 0 0 0 0 -2.3067 4.1844 -0.4805 C 0 0 0 0 0 0 -3.1547 3.5471 -1.1024 O 0 0 0 0 0 0 -2.4296 5.6577 -0.2958 C 0 0 0 0 0 0 -1.3719 6.5993 -0.3238 C 0 0 0 0 0 0 -1.8388 7.8288 -0.2049 N 0 0 0 0 0 0 -3.1923 7.6985 -0.1536 N 0 0 0 0 0 0 -3.5927 6.3647 -0.1666 C 0 0 0 0 0 0 -5.0239 5.9047 -0.0653 C 0 0 0 0 0 0 -5.6034 5.8480 -1.2641 F 0 0 0 0 0 0 -5.1269 4.6992 0.4935 F 0 0 0 0 0 0 -5.7593 6.7121 0.6988 F 0 0 0 0 0 0 -3.9842 8.8672 -0.0842 C 0 0 0 0 0 0 -5.0414 9.0721 -0.9973 C 0 0 0 0 0 0 -5.8248 10.2406 -0.9211 C 0 0 0 0 0 0 -5.5495 11.2116 0.0615 C 0 0 0 0 0 0 -4.4860 11.0177 0.9645 C 0 0 0 0 0 0 -3.7024 9.8493 0.8892 C 0 0 0 0 0 0 4.3233 -2.6899 -1.0097 H 0 0 0 0 0 0 3.4455 -1.2587 -1.5358 H 0 0 0 0 0 0 3.8725 -1.4747 0.1799 H 0 0 0 0 0 0 2.0929 0.0110 -0.0734 H 0 0 0 0 0 0 -2.0981 -0.1070 0.7684 H 0 0 0 0 0 0 1.1123 -4.5553 1.4016 H 0 0 0 0 0 0 -0.6453 -4.6114 1.6278 H 0 0 0 0 0 0 0.1665 -5.8576 0.6805 H 0 0 0 0 0 0 -4.3818 -2.9186 0.6732 H 0 0 0 0 0 0 -3.5834 -1.6752 1.6278 H 0 0 0 0 0 0 -3.8343 -1.4472 -0.1208 H 0 0 0 0 0 0 1.0162 3.2400 1.4210 H 0 0 0 0 0 0 1.8016 1.6028 1.6899 H 0 0 0 0 0 0 -1.7445 1.7458 -0.5734 H 0 0 0 0 0 0 -0.5719 4.1083 0.6530 H 0 0 0 0 0 0 -0.3088 6.4401 -0.4351 H 0 0 0 0 0 0 -5.2498 8.3417 -1.7649 H 0 0 0 0 0 0 -6.6339 10.3944 -1.6204 H 0 0 0 0 0 0 -6.1492 12.1089 0.1178 H 0 0 0 0 0 0 -4.2677 11.7659 1.7127 H 0 0 0 0 0 0 -2.8815 9.7030 1.5763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC01957416 > 8.30285 > 0.000109708 > 1 $$$$ ZINC01963746 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.0229 1.5409 0.9935 C 0 0 0 0 0 0 0.1440 0.9141 0.5170 C 0 0 0 0 0 0 1.3199 1.6707 0.3067 C 0 0 0 0 0 0 1.3027 3.0585 0.5623 C 0 0 0 0 0 0 0.1449 3.6904 1.0569 C 0 0 0 0 0 0 -1.0240 2.9230 1.2596 C 0 0 0 0 0 0 0.1868 5.0214 1.2649 N 0 0 0 0 0 0 -0.6706 5.8244 2.0156 C 0 0 0 0 0 0 -1.2871 5.6331 3.1868 C 0 0 0 0 0 0 -2.0219 6.8309 3.5195 C 0 0 0 0 0 0 -2.7210 7.0272 4.5157 O 0 0 0 0 0 0 -1.7835 7.7027 2.5155 N 0 0 0 0 0 0 -0.9671 7.1677 1.5831 C 0 0 0 0 0 0 -0.5443 7.7086 0.5603 O 0 0 0 0 0 0 -2.3219 9.0299 2.4509 C 0 0 0 0 0 0 -3.6989 9.2617 2.6896 C 0 0 0 0 0 0 -4.2271 10.5656 2.6262 C 0 0 0 0 0 0 -3.3875 11.6537 2.3229 C 0 0 0 0 0 0 -2.0182 11.4378 2.0833 C 0 0 0 0 0 0 -1.4882 10.1348 2.1470 C 0 0 0 0 0 0 -0.9877 12.7708 1.7144 Cl 0 0 0 0 0 0 -1.1831 4.2427 4.2113 Cl 0 0 0 0 0 0 2.5702 1.0342 -0.2247 C 0 0 0 0 0 0 3.3652 1.6712 -0.9121 O 0 0 0 0 0 0 2.7798 -0.2293 0.1526 N 0 0 0 0 0 0 3.9266 -1.0407 -0.2181 C 0 0 0 0 0 0 3.4640 -2.4911 -0.3889 C 0 0 1 0 0 0 2.7722 -2.5707 -1.2304 H 0 0 0 0 0 0 4.5934 -3.5078 -0.5483 C 0 0 0 0 0 0 4.0377 -4.7759 0.0891 C 0 0 0 0 0 0 2.7062 -4.3414 0.7058 C 0 0 0 0 0 0 2.7990 -2.9272 0.7868 O 0 0 0 0 0 0 -1.9231 0.9633 1.1463 H 0 0 0 0 0 0 0.1215 -0.1448 0.3013 H 0 0 0 0 0 0 2.2007 3.6340 0.3833 H 0 0 0 0 0 0 -1.9381 3.3822 1.6033 H 0 0 0 0 0 0 0.7477 5.5375 0.5957 H 0 0 0 0 0 0 -4.3636 8.4427 2.9276 H 0 0 0 0 0 0 -5.2781 10.7314 2.8129 H 0 0 0 0 0 0 -3.7908 12.6546 2.2746 H 0 0 0 0 0 0 -0.4334 9.9965 1.9572 H 0 0 0 0 0 0 2.1051 -0.6737 0.7571 H 0 0 0 0 0 0 4.3902 -0.6842 -1.1401 H 0 0 0 0 0 0 4.6747 -0.9622 0.5715 H 0 0 0 0 0 0 4.8760 -3.6466 -1.5924 H 0 0 0 0 0 0 5.4812 -3.1856 -0.0025 H 0 0 0 0 0 0 3.8933 -5.5761 -0.6376 H 0 0 0 0 0 0 4.7191 -5.1419 0.8580 H 0 0 0 0 0 0 1.8735 -4.6106 0.0538 H 0 0 0 0 0 0 2.5294 -4.7878 1.6848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01963746 > 27_R_32_26_29_28 > 41.8993 > 5.20297e-05 > 1 > 27_R_32_26_29_28 $$$$ ZINC01964149 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.2122 11.3773 3.0740 C 0 0 0 0 0 0 -3.3583 11.6194 2.2923 C 0 0 0 0 0 0 -3.9734 10.5599 1.5970 C 0 0 0 0 0 0 -3.4473 9.2563 1.6793 C 0 0 0 0 0 0 -2.2960 9.0127 2.4644 C 0 0 0 0 0 0 -1.6803 10.0764 3.1611 C 0 0 0 0 0 0 -1.7572 7.7037 2.5545 N 0 0 0 0 0 0 -0.8526 7.2092 1.6932 C 0 0 0 0 0 0 -0.2907 7.8112 0.7775 O 0 0 0 0 0 0 -0.6415 5.8353 2.0797 C 0 0 0 0 0 0 -1.4030 5.5968 3.1557 C 0 0 0 0 0 0 -2.1452 6.7966 3.4676 C 0 0 0 0 0 0 -2.9508 6.9770 4.3825 O 0 0 0 0 0 0 -1.4578 4.1478 4.0993 Cl 0 0 0 0 0 0 0.2802 5.0482 1.3916 N 0 0 0 0 0 0 0.2188 3.7359 1.0907 C 0 0 0 0 0 0 -0.9924 3.0082 1.0971 C 0 0 0 0 0 0 -1.0063 1.6468 0.7407 C 0 0 0 0 0 0 0.1884 1.0012 0.3699 C 0 0 0 0 0 0 1.4073 1.7180 0.3568 C 0 0 0 0 0 0 1.4067 3.0868 0.7009 C 0 0 0 0 0 0 2.6912 1.0624 -0.0582 C 0 0 0 0 0 0 3.5895 1.7062 -0.5958 O 0 0 0 0 0 0 2.8059 -0.2308 0.2538 N 0 0 0 0 0 0 3.9602 -1.0670 -0.0280 C 0 0 0 0 0 0 3.4707 -2.4817 -0.3533 C 0 0 1 0 0 0 2.8861 -2.4769 -1.2759 H 0 0 0 0 0 0 4.5738 -3.5350 -0.4438 C 0 0 0 0 0 0 3.8959 -4.8164 0.0268 C 0 0 0 0 0 0 2.5165 -4.3632 0.5107 C 0 0 0 0 0 0 2.6503 -2.9627 0.7004 O 0 0 0 0 0 0 -4.2245 7.9762 0.8147 Cl 0 0 0 0 0 0 -1.7405 12.1901 3.6075 H 0 0 0 0 0 0 -3.7666 12.6175 2.2255 H 0 0 0 0 0 0 -4.8524 10.7453 0.9976 H 0 0 0 0 0 0 -0.8007 9.9008 3.7636 H 0 0 0 0 0 0 0.9283 5.5825 0.8232 H 0 0 0 0 0 0 -1.9259 3.4843 1.3560 H 0 0 0 0 0 0 -1.9385 1.1006 0.7426 H 0 0 0 0 0 0 0.1556 -0.0401 0.0822 H 0 0 0 0 0 0 2.3395 3.6332 0.6727 H 0 0 0 0 0 0 2.0445 -0.6825 0.7379 H 0 0 0 0 0 0 4.5481 -0.6735 -0.8596 H 0 0 0 0 0 0 4.6058 -1.0720 0.8508 H 0 0 0 0 0 0 4.9821 -3.6162 -1.4516 H 0 0 0 0 0 0 5.3955 -3.2898 0.2305 H 0 0 0 0 0 0 3.8104 -5.5561 -0.7698 H 0 0 0 0 0 0 4.4637 -5.2671 0.8417 H 0 0 0 0 0 0 1.7593 -4.5522 -0.2521 H 0 0 0 0 0 0 2.2064 -4.8636 1.4287 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01964149 > 26_R_31_25_28_27 > 27.8633 > 7.91412e-05 > 1 > 26_R_31_25_28_27 $$$$ ZINC01965609 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.3271 -2.8066 3.8180 C 0 0 0 0 0 0 -7.2479 -3.3908 2.8991 C 0 0 0 0 0 0 -7.7227 -4.6450 2.1785 C 0 0 0 0 0 0 -7.4626 -5.8984 2.7727 C 0 0 0 0 0 0 -7.8883 -7.0886 2.1545 C 0 0 0 0 0 0 -8.5834 -7.0362 0.9333 C 0 0 0 0 0 0 -8.8523 -5.7936 0.3314 C 0 0 0 0 0 0 -8.4261 -4.5933 0.9444 C 0 0 0 0 0 0 -8.7248 -3.3588 0.3024 N 0 0 0 0 0 0 -7.8524 -2.6825 -0.4704 C 0 0 0 0 0 0 -6.6976 -3.0213 -0.7308 O 0 0 0 0 0 0 -8.5560 -1.4941 -0.9227 C 0 0 0 0 0 0 -9.7988 -1.5693 -0.4450 C 0 0 0 0 0 0 -9.9288 -2.7608 0.3580 C 0 0 0 0 0 0 -10.9233 -3.1534 0.9707 O 0 0 0 0 0 0 -11.0605 -0.4251 -0.7383 Cl 0 0 0 0 0 0 -8.0472 -0.5100 -1.7759 N 0 0 0 0 0 0 -6.8081 0.0249 -1.8327 C 0 0 0 0 0 0 -6.4606 0.7609 -2.9839 C 0 0 0 0 0 0 -5.1948 1.3691 -3.0927 C 0 0 0 0 0 0 -4.2568 1.2684 -2.0437 C 0 0 0 0 0 0 -4.6032 0.5316 -0.8875 C 0 0 0 0 0 0 -5.8711 -0.0727 -0.7782 C 0 0 0 0 0 0 -2.9031 1.9052 -2.1891 C 0 0 0 0 0 0 -2.3998 2.0880 -3.2954 O 0 0 0 0 0 0 -2.3305 2.3105 -1.0528 N 0 0 0 0 0 0 -1.0361 2.9614 -0.9460 C 0 0 0 0 0 0 -0.3667 2.5045 0.3537 C 0 0 1 0 0 0 -0.1518 1.4344 0.3125 H 0 0 0 0 0 0 0.8998 3.2737 0.7255 C 0 0 0 0 0 0 0.9079 3.2493 2.2494 C 0 0 0 0 0 0 -0.4401 2.6315 2.6286 C 0 0 0 0 0 0 -1.2285 2.7520 1.4541 O 0 0 0 0 0 0 -9.2212 -2.5295 3.2602 H 0 0 0 0 0 0 -8.6253 -3.5300 4.5775 H 0 0 0 0 0 0 -7.9639 -1.9161 4.3309 H 0 0 0 0 0 0 -6.3653 -3.6373 3.4906 H 0 0 0 0 0 0 -6.9113 -2.6417 2.1842 H 0 0 0 0 0 0 -6.9345 -5.9528 3.7135 H 0 0 0 0 0 0 -7.6833 -8.0421 2.6191 H 0 0 0 0 0 0 -8.9126 -7.9489 0.4587 H 0 0 0 0 0 0 -9.3904 -5.7687 -0.6051 H 0 0 0 0 0 0 -8.7259 -0.0447 -2.3610 H 0 0 0 0 0 0 -7.1556 0.8570 -3.8052 H 0 0 0 0 0 0 -4.9385 1.9157 -3.9897 H 0 0 0 0 0 0 -3.8999 0.4134 -0.0763 H 0 0 0 0 0 0 -6.1029 -0.6106 0.1277 H 0 0 0 0 0 0 -2.8225 2.1671 -0.1840 H 0 0 0 0 0 0 -1.1908 4.0409 -0.9452 H 0 0 0 0 0 0 -0.3971 2.7261 -1.7995 H 0 0 0 0 0 0 1.7942 2.8282 0.2888 H 0 0 0 0 0 0 0.8376 4.3061 0.3788 H 0 0 0 0 0 0 1.7357 2.6625 2.6491 H 0 0 0 0 0 0 0.9955 4.2624 2.6437 H 0 0 0 0 0 0 -0.3235 1.5752 2.8768 H 0 0 0 0 0 0 -0.9084 3.1303 3.4777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01965609 > 28_R_33_27_30_29 > 49.2052 > 7.13064e-05 > 1 > 28_R_33_27_30_29 $$$$ ZINC01965610 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.1018 3.2608 -5.4161 C 0 0 0 0 0 0 -5.5839 2.9156 -5.2299 C 0 0 0 0 0 0 -6.0939 1.9705 -6.3088 C 0 0 0 0 0 0 -6.6596 2.5281 -7.4753 C 0 0 0 0 0 0 -7.1380 1.7004 -8.5080 C 0 0 0 0 0 0 -7.0520 0.3024 -8.3844 C 0 0 0 0 0 0 -6.4876 -0.2668 -7.2285 C 0 0 0 0 0 0 -6.0069 0.5573 -6.1855 C 0 0 0 0 0 0 -5.4399 -0.0631 -5.0372 N 0 0 0 0 0 0 -6.1152 -0.2876 -3.8929 C 0 0 0 0 0 0 -7.2695 0.0639 -3.6477 O 0 0 0 0 0 0 -5.1912 -0.9829 -3.0129 C 0 0 0 0 0 0 -4.0345 -1.0937 -3.6671 C 0 0 0 0 0 0 -4.1782 -0.5279 -4.9865 C 0 0 0 0 0 0 -3.3305 -0.4692 -5.8791 O 0 0 0 0 0 0 -2.5863 -1.7969 -3.0384 Cl 0 0 0 0 0 0 -5.4476 -1.3703 -1.6942 N 0 0 0 0 0 0 -6.5792 -1.8728 -1.1545 C 0 0 0 0 0 0 -6.7037 -1.8600 0.2502 C 0 0 0 0 0 0 -7.8467 -2.3953 0.8765 C 0 0 0 0 0 0 -8.8873 -2.9590 0.1034 C 0 0 0 0 0 0 -8.7488 -3.0013 -1.2997 C 0 0 0 0 0 0 -7.6068 -2.4639 -1.9247 C 0 0 0 0 0 0 -10.1069 -3.5499 0.7511 C 0 0 0 0 0 0 -10.6967 -4.5042 0.2494 O 0 0 0 0 0 0 -10.5241 -2.9325 1.8592 N 0 0 0 0 0 0 -11.6813 -3.3101 2.6530 C 0 0 0 0 0 0 -11.3343 -3.1407 4.1354 C 0 0 2 0 0 0 -10.5448 -3.8392 4.4211 H 0 0 0 0 0 0 -12.5202 -3.2804 5.0888 C 0 0 0 0 0 0 -12.1760 -2.3451 6.2420 C 0 0 0 0 0 0 -10.9064 -1.6247 5.7832 C 0 0 0 0 0 0 -10.8788 -1.8181 4.3771 O 0 0 0 0 0 0 -3.4756 2.3699 -5.3772 H 0 0 0 0 0 0 -3.9315 3.7399 -6.3807 H 0 0 0 0 0 0 -3.7592 3.9445 -4.6395 H 0 0 0 0 0 0 -6.1746 3.8321 -5.2572 H 0 0 0 0 0 0 -5.7545 2.4964 -4.2395 H 0 0 0 0 0 0 -6.7269 3.6007 -7.5849 H 0 0 0 0 0 0 -7.5690 2.1391 -9.3961 H 0 0 0 0 0 0 -7.4168 -0.3340 -9.1773 H 0 0 0 0 0 0 -6.4248 -1.3425 -7.1494 H 0 0 0 0 0 0 -4.6440 -1.4076 -1.0845 H 0 0 0 0 0 0 -5.9246 -1.4322 0.8641 H 0 0 0 0 0 0 -7.9110 -2.3775 1.9547 H 0 0 0 0 0 0 -9.5266 -3.4496 -1.9024 H 0 0 0 0 0 0 -7.5378 -2.5241 -2.9998 H 0 0 0 0 0 0 -10.0105 -2.1282 2.1862 H 0 0 0 0 0 0 -12.5154 -2.6653 2.3738 H 0 0 0 0 0 0 -11.9888 -4.3390 2.4557 H 0 0 0 0 0 0 -13.4406 -2.9437 4.6099 H 0 0 0 0 0 0 -12.6692 -4.3121 5.4092 H 0 0 0 0 0 0 -12.9866 -1.6341 6.4061 H 0 0 0 0 0 0 -12.0090 -2.8827 7.1759 H 0 0 0 0 0 0 -10.9060 -0.5653 6.0416 H 0 0 0 0 0 0 -10.0212 -2.0834 6.2269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01965610 > 28_S_33_27_30_29 > 49.47 > 8.79497e-05 > 1 > 28_S_33_27_30_29 $$$$ ZINC01966215 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.5048 -7.0422 1.0543 C 0 0 0 0 0 0 -7.8032 -6.9984 2.2745 C 0 0 0 0 0 0 -7.4311 -5.7580 2.8286 C 0 0 0 0 0 0 -7.7561 -4.5581 2.1671 C 0 0 0 0 0 0 -8.4579 -4.6016 0.9392 C 0 0 0 0 0 0 -8.8330 -5.8467 0.3865 C 0 0 0 0 0 0 -8.7877 -3.3995 0.2609 N 0 0 0 0 0 0 -7.9199 -2.7140 -0.5050 C 0 0 0 0 0 0 -6.7821 -3.0739 -0.8078 O 0 0 0 0 0 0 -8.6189 -1.5081 -0.9165 C 0 0 0 0 0 0 -9.8525 -1.5789 -0.4128 C 0 0 0 0 0 0 -9.9775 -2.7856 0.3690 C 0 0 0 0 0 0 -10.9604 -3.1910 0.9917 O 0 0 0 0 0 0 -11.1069 -0.4146 -0.6535 Cl 0 0 0 0 0 0 -8.1121 -0.5123 -1.7566 N 0 0 0 0 0 0 -6.8691 0.0140 -1.8089 C 0 0 0 0 0 0 -6.5221 0.7742 -2.9444 C 0 0 0 0 0 0 -5.2516 1.3737 -3.0464 C 0 0 0 0 0 0 -4.3085 1.2400 -2.0056 C 0 0 0 0 0 0 -4.6544 0.4788 -0.8653 C 0 0 0 0 0 0 -5.9265 -0.1174 -0.7628 C 0 0 0 0 0 0 -2.9504 1.8687 -2.1432 C 0 0 0 0 0 0 -2.4494 2.0698 -3.2476 O 0 0 0 0 0 0 -2.3707 2.2467 -1.0012 N 0 0 0 0 0 0 -1.0721 2.8877 -0.8872 C 0 0 0 0 0 0 -0.4135 2.4260 0.4164 C 0 0 1 0 0 0 -0.2077 1.3540 0.3773 H 0 0 0 0 0 0 0.8569 3.1849 0.7952 C 0 0 0 0 0 0 0.8609 3.1508 2.3189 C 0 0 0 0 0 0 -0.4988 2.5544 2.6912 C 0 0 0 0 0 0 -1.2787 2.6826 1.5118 O 0 0 0 0 0 0 -7.2967 -3.0511 2.8811 Cl 0 0 0 0 0 0 -8.7918 -7.9937 0.6298 H 0 0 0 0 0 0 -7.5515 -7.9156 2.7869 H 0 0 0 0 0 0 -6.8958 -5.7243 3.7659 H 0 0 0 0 0 0 -9.3715 -5.8911 -0.5492 H 0 0 0 0 0 0 -8.7940 -0.0187 -2.3140 H 0 0 0 0 0 0 -7.2212 0.8960 -3.7587 H 0 0 0 0 0 0 -4.9956 1.9396 -3.9315 H 0 0 0 0 0 0 -3.9481 0.3356 -0.0607 H 0 0 0 0 0 0 -6.1571 -0.6744 0.1323 H 0 0 0 0 0 0 -2.8620 2.0920 -0.1337 H 0 0 0 0 0 0 -1.2182 3.9684 -0.8878 H 0 0 0 0 0 0 -0.4308 2.6464 -1.7372 H 0 0 0 0 0 0 1.7498 2.7372 0.3576 H 0 0 0 0 0 0 0.8008 4.2197 0.4549 H 0 0 0 0 0 0 1.6767 2.5457 2.7160 H 0 0 0 0 0 0 0.9668 4.1593 2.7204 H 0 0 0 0 0 0 -0.3996 1.4973 2.9434 H 0 0 0 0 0 0 -0.9651 3.0628 3.5357 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01966215 > 26_R_31_25_28_27 > 38.4193 > 0.000120786 > 1 > 26_R_31_25_28_27 $$$$ ZINC01966613 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.9848 -4.5853 -8.3783 C 0 0 0 0 0 0 8.8419 -4.3392 -6.8695 C 0 0 1 0 0 0 9.6822 -3.7207 -6.5496 H 0 0 0 0 0 0 7.5533 -3.5524 -6.5406 C 0 0 0 0 0 0 7.4122 -3.2321 -5.0384 C 0 0 0 0 0 0 7.7722 -4.4012 -4.1633 C 0 0 0 0 0 0 8.4536 -5.4851 -4.6569 C 0 0 0 0 0 0 8.7589 -6.6851 -3.4281 S 0 0 0 0 0 0 7.9536 -5.7155 -2.2254 C 0 0 0 0 0 0 7.4957 -4.5412 -2.7658 C 0 0 0 0 0 0 6.7988 -3.6047 -1.8391 C 0 0 0 0 0 0 6.3181 -2.5293 -2.2090 O 0 0 0 0 0 0 6.7225 -4.0366 -0.5552 N 0 0 0 0 0 0 7.2238 -5.2986 -0.1473 C 0 0 0 0 0 0 7.8389 -6.1472 -0.9223 N 0 0 0 0 0 0 6.1531 -3.1657 0.4824 C 0 0 0 0 0 0 4.7198 -3.5854 0.7850 C 0 0 0 0 0 0 4.5142 -4.5813 1.4750 O 0 0 0 0 0 0 3.7567 -2.8260 0.2458 N 0 0 0 0 0 0 2.4298 -3.0544 0.4025 N 0 0 0 0 0 0 1.5646 -2.3243 -0.2170 C 0 0 0 0 0 0 1.8404 -1.2922 -1.2430 C 0 0 0 0 0 0 2.7466 -1.5443 -2.3009 C 0 0 0 0 0 0 2.9783 -0.5729 -3.2921 C 0 0 0 0 0 0 2.3096 0.6620 -3.2385 C 0 0 0 0 0 0 1.3964 0.9223 -2.2009 C 0 0 0 0 0 0 1.1528 -0.0506 -1.2098 C 0 0 0 0 0 0 0.2505 0.2320 -0.2227 O 0 0 0 0 0 0 4.2560 -0.9513 -4.8070 Br 0 0 0 0 0 0 8.9063 -5.6582 -6.0690 C 0 0 0 0 0 0 8.9945 -3.6455 -8.9312 H 0 0 0 0 0 0 9.9146 -5.1084 -8.6041 H 0 0 0 0 0 0 8.1618 -5.1886 -8.7630 H 0 0 0 0 0 0 6.6954 -4.1519 -6.8485 H 0 0 0 0 0 0 7.5011 -2.6285 -7.1177 H 0 0 0 0 0 0 6.3920 -2.9068 -4.8400 H 0 0 0 0 0 0 8.0528 -2.3858 -4.7891 H 0 0 0 0 0 0 7.0581 -5.5176 0.9094 H 0 0 0 0 0 0 6.1930 -2.1083 0.2143 H 0 0 0 0 0 0 6.7347 -3.2444 1.4023 H 0 0 0 0 0 0 4.0046 -2.0356 -0.3314 H 0 0 0 0 0 0 0.5160 -2.4691 0.0459 H 0 0 0 0 0 0 3.2561 -2.4945 -2.3762 H 0 0 0 0 0 0 2.4925 1.4033 -4.0028 H 0 0 0 0 0 0 0.8835 1.8726 -2.1803 H 0 0 0 0 0 0 -0.1486 1.0867 -0.2841 H 0 0 0 0 0 0 9.9198 -6.0603 -6.0901 H 0 0 0 0 0 0 8.2700 -6.4070 -6.5421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 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 16 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01966613 > 2_S_30_4_1_3 > -7.57745 > 0.000100701 > 1 > 2_S_30_4_1_3 $$$$ ZINC01966615 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.8041 -4.5883 -8.3962 C 0 0 0 0 0 0 8.1260 -4.6283 -7.0191 C 0 0 2 0 0 0 7.0938 -4.9521 -7.1632 H 0 0 0 0 0 0 8.0699 -3.2266 -6.3712 C 0 0 0 0 0 0 7.3334 -3.2248 -5.0164 C 0 0 0 0 0 0 7.7337 -4.3822 -4.1434 C 0 0 0 0 0 0 8.3909 -5.4724 -4.6558 C 0 0 0 0 0 0 8.7002 -6.6849 -3.4405 S 0 0 0 0 0 0 7.9389 -5.7080 -2.2155 C 0 0 0 0 0 0 7.4817 -4.5269 -2.7416 C 0 0 0 0 0 0 6.7980 -3.5957 -1.8003 C 0 0 0 0 0 0 6.3047 -2.5218 -2.1578 O 0 0 0 0 0 0 6.7435 -4.0326 -0.5170 N 0 0 0 0 0 0 7.2455 -5.2985 -0.1234 C 0 0 0 0 0 0 7.8437 -6.1459 -0.9127 N 0 0 0 0 0 0 6.1909 -3.1660 0.5326 C 0 0 0 0 0 0 4.7529 -3.5717 0.8305 C 0 0 0 0 0 0 4.5349 -4.5543 1.5354 O 0 0 0 0 0 0 3.8012 -2.8173 0.2649 N 0 0 0 0 0 0 2.4711 -3.0416 0.3965 N 0 0 0 0 0 0 1.6211 -2.3176 -0.2508 C 0 0 0 0 0 0 1.9210 -1.2953 -1.2802 C 0 0 0 0 0 0 2.8554 -1.5545 -2.3118 C 0 0 0 0 0 0 3.1128 -0.5906 -3.3040 C 0 0 0 0 0 0 2.4401 0.6430 -3.2792 C 0 0 0 0 0 0 1.4982 0.9097 -2.2694 C 0 0 0 0 0 0 1.2301 -0.0551 -1.2767 C 0 0 0 0 0 0 0.3010 0.2343 -0.3168 O 0 0 0 0 0 0 4.4341 -0.9772 -4.7791 Br 0 0 0 0 0 0 8.8041 -5.6494 -6.0798 C 0 0 0 0 0 0 9.8397 -4.2550 -8.3206 H 0 0 0 0 0 0 8.8050 -5.5744 -8.8616 H 0 0 0 0 0 0 8.2843 -3.9077 -9.0711 H 0 0 0 0 0 0 7.6006 -2.5061 -7.0420 H 0 0 0 0 0 0 9.0910 -2.8767 -6.2128 H 0 0 0 0 0 0 6.2599 -3.2757 -5.1981 H 0 0 0 0 0 0 7.5100 -2.2745 -4.5116 H 0 0 0 0 0 0 7.0952 -5.5221 0.9347 H 0 0 0 0 0 0 6.2438 -2.1065 0.2751 H 0 0 0 0 0 0 6.7729 -3.2623 1.4506 H 0 0 0 0 0 0 4.0625 -2.0392 -0.3232 H 0 0 0 0 0 0 0.5666 -2.4594 -0.0106 H 0 0 0 0 0 0 3.3690 -2.5039 -2.3657 H 0 0 0 0 0 0 2.6426 1.3785 -4.0442 H 0 0 0 0 0 0 0.9829 1.8589 -2.2708 H 0 0 0 0 0 0 -0.0969 1.0880 -0.3957 H 0 0 0 0 0 0 8.5836 -6.6654 -6.4095 H 0 0 0 0 0 0 9.8875 -5.5380 -6.1366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 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 16 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01966615 > 2_R_30_4_1_3 > -7.86135 > 6.74462e-05 > 1 > 2_R_30_4_1_3 $$$$ ZINC01970606 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.2033 5.1845 0.3130 C 0 0 0 0 0 0 -0.8710 4.5140 1.4961 C 0 0 0 0 0 0 -0.2485 4.5178 2.7607 C 0 0 0 0 0 0 -0.8784 3.9014 3.8585 C 0 0 0 0 0 0 -2.1279 3.2724 3.6917 C 0 0 0 0 0 0 -2.7496 3.2450 2.4245 C 0 0 0 0 0 0 -2.1235 3.8872 1.3322 C 0 0 0 0 0 0 -3.9505 2.6356 2.3606 N 0 0 0 0 0 0 -4.7420 2.2977 1.2630 C 0 0 0 0 0 0 -6.0709 2.2826 1.2092 C 0 0 0 0 0 0 -6.5205 1.8189 -0.0824 C 0 0 0 0 0 0 -7.6661 1.7363 -0.5312 O 0 0 0 0 0 0 -5.3851 1.5150 -0.7361 N 0 0 0 0 0 0 -4.2772 1.7537 -0.0027 C 0 0 0 0 0 0 -3.1192 1.4968 -0.3379 O 0 0 0 0 0 0 -5.3517 1.0520 -2.0783 C 0 0 0 0 0 0 -5.8654 -0.2219 -2.4119 C 0 0 0 0 0 0 -5.8218 -0.6718 -3.7459 C 0 0 0 0 0 0 -5.2687 0.1481 -4.7492 C 0 0 0 0 0 0 -4.7638 1.4213 -4.4189 C 0 0 0 0 0 0 -4.8065 1.8755 -3.0875 C 0 0 0 0 0 0 -4.3395 3.1108 -2.7838 F 0 0 0 0 0 0 -7.2853 2.7122 2.4279 S 0 0 0 0 0 0 -8.4662 1.4009 2.2408 C 0 0 0 0 0 0 -7.9807 0.1651 2.3043 N 0 0 0 0 0 0 -8.8726 -0.8257 2.1619 C 0 0 0 0 0 0 -10.2384 -0.5701 1.9739 C 0 0 0 0 0 0 -10.6215 0.7794 1.9456 C 0 0 0 0 0 0 -9.7310 1.7685 2.0965 N 0 0 0 0 0 0 -12.0614 1.1921 1.7390 C 0 0 0 0 0 0 -8.3301 -2.2366 2.2017 C 0 0 0 0 0 0 -2.7539 2.6888 4.7605 O 0 0 0 0 0 0 -0.3944 4.6253 -0.6040 H 0 0 0 0 0 0 0.8767 5.2427 0.4506 H 0 0 0 0 0 0 -0.5896 6.1958 0.1847 H 0 0 0 0 0 0 0.7099 4.9985 2.8951 H 0 0 0 0 0 0 -0.3946 3.9216 4.8233 H 0 0 0 0 0 0 -2.5926 3.9114 0.3610 H 0 0 0 0 0 0 -4.3033 2.4426 3.2906 H 0 0 0 0 0 0 -6.2937 -0.8547 -1.6479 H 0 0 0 0 0 0 -6.2139 -1.6463 -3.9994 H 0 0 0 0 0 0 -5.2353 -0.1964 -5.7725 H 0 0 0 0 0 0 -4.3453 2.0567 -5.1849 H 0 0 0 0 0 0 -10.9559 -1.3681 1.8484 H 0 0 0 0 0 0 -12.2320 1.4331 0.6899 H 0 0 0 0 0 0 -12.7435 0.3928 2.0275 H 0 0 0 0 0 0 -12.2972 2.0734 2.3362 H 0 0 0 0 0 0 -8.0680 -2.5638 1.1959 H 0 0 0 0 0 0 -7.4368 -2.2907 2.8247 H 0 0 0 0 0 0 -9.0702 -2.9248 2.6094 H 0 0 0 0 0 0 -2.2365 2.7162 5.5498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 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 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01970606 > -92.1156 > 8.75146e-05 > 1 $$$$ ZINC01974984 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.5167 8.3325 1.3418 C 0 0 0 0 0 0 -3.5782 9.3977 1.8978 C 0 0 0 0 0 0 -2.2940 9.0516 2.4041 C 0 0 0 0 0 0 -1.4358 10.0634 2.8919 C 0 0 0 0 0 0 -1.8477 11.4072 2.8952 C 0 0 0 0 0 0 -3.1236 11.7491 2.4148 C 0 0 0 0 0 0 -3.9879 10.7549 1.9201 C 0 0 0 0 0 0 -5.5495 11.2356 1.3547 Cl 0 0 0 0 0 0 -1.8400 7.7006 2.4430 N 0 0 0 0 0 0 -0.8708 7.2120 1.6467 C 0 0 0 0 0 0 -0.2363 7.8211 0.7847 O 0 0 0 0 0 0 -0.7091 5.8254 2.0100 C 0 0 0 0 0 0 -1.5488 5.5725 3.0216 C 0 0 0 0 0 0 -2.2953 6.7750 3.3103 C 0 0 0 0 0 0 -3.1723 6.9341 4.1612 O 0 0 0 0 0 0 -1.6929 4.1018 3.9213 Cl 0 0 0 0 0 0 0.2497 5.0425 1.3691 N 0 0 0 0 0 0 0.2021 3.7366 1.0390 C 0 0 0 0 0 0 -1.0102 3.0165 0.9476 C 0 0 0 0 0 0 -1.0062 1.6623 0.5642 C 0 0 0 0 0 0 0.2080 1.0167 0.2633 C 0 0 0 0 0 0 1.4283 1.7262 0.3479 C 0 0 0 0 0 0 1.4107 3.0879 0.7184 C 0 0 0 0 0 0 2.7345 1.0712 0.0083 C 0 0 0 0 0 0 3.6696 1.7202 -0.4551 O 0 0 0 0 0 0 2.8224 -0.2281 0.3029 N 0 0 0 0 0 0 3.9899 -1.0650 0.0848 C 0 0 0 0 0 0 3.5182 -2.4713 -0.2979 C 0 0 1 0 0 0 2.9989 -2.4476 -1.2585 H 0 0 0 0 0 0 4.6206 -3.5288 -0.3304 C 0 0 0 0 0 0 3.9080 -4.8136 0.0750 C 0 0 0 0 0 0 2.4991 -4.3619 0.4660 C 0 0 0 0 0 0 2.6245 -2.9654 0.6879 O 0 0 0 0 0 0 -5.1654 7.9592 2.1346 H 0 0 0 0 0 0 -5.1450 8.7250 0.5430 H 0 0 0 0 0 0 -3.9727 7.4915 0.9147 H 0 0 0 0 0 0 -0.4542 9.8144 3.2699 H 0 0 0 0 0 0 -1.1877 12.1754 3.2709 H 0 0 0 0 0 0 -3.4448 12.7803 2.4244 H 0 0 0 0 0 0 0.9480 5.5813 0.8683 H 0 0 0 0 0 0 -1.9568 3.4927 1.1518 H 0 0 0 0 0 0 -1.9386 1.1213 0.4918 H 0 0 0 0 0 0 0.1904 -0.0187 -0.0464 H 0 0 0 0 0 0 2.3460 3.6288 0.7649 H 0 0 0 0 0 0 2.0283 -0.6849 0.7258 H 0 0 0 0 0 0 4.6344 -0.6599 -0.6980 H 0 0 0 0 0 0 4.5745 -1.0886 1.0051 H 0 0 0 0 0 0 5.0943 -3.5975 -1.3102 H 0 0 0 0 0 0 5.3971 -3.2977 0.4001 H 0 0 0 0 0 0 3.8775 -5.5438 -0.7344 H 0 0 0 0 0 0 4.4155 -5.2757 0.9227 H 0 0 0 0 0 0 1.7980 -4.5347 -0.3523 H 0 0 0 0 0 0 2.1220 -4.8757 1.3509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01974984 > 28_R_33_27_30_29 > 40.9225 > 7.74093e-05 > 1 > 28_R_33_27_30_29 $$$$ ZINC01986859 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.9129 11.2744 -11.6246 C 0 0 0 0 0 0 -1.5602 11.8275 -10.3660 O 0 0 0 0 0 0 -1.4056 10.9762 -9.2914 C 0 0 0 0 0 0 -1.5816 9.5727 -9.3721 C 0 0 0 0 0 0 -1.4090 8.7611 -8.2362 C 0 0 0 0 0 0 -1.0538 9.3393 -6.9994 C 0 0 0 0 0 0 -0.8793 10.7361 -6.9150 C 0 0 0 0 0 0 -1.0517 11.5619 -8.0540 C 0 0 0 0 0 0 -0.8949 12.9329 -8.0335 O 0 0 0 0 0 0 -0.5262 13.5560 -6.8128 C 0 0 0 0 0 0 -0.8781 8.5211 -5.7825 C 0 0 0 0 0 0 -1.4326 7.3011 -5.6250 C 0 0 0 0 0 0 -1.1846 6.4808 -4.4339 C 0 0 0 0 0 0 -1.6145 5.2777 -4.5225 N 0 0 0 0 0 0 -1.3521 4.2715 -3.5983 C 0 0 0 0 0 0 -2.4119 3.7468 -2.8282 C 0 0 0 0 0 0 -2.1698 2.7142 -1.9004 C 0 0 0 0 0 0 -0.8677 2.2007 -1.7535 C 0 0 0 0 0 0 0.1927 2.6996 -2.5340 C 0 0 0 0 0 0 -0.0519 3.7317 -3.4618 C 0 0 0 0 0 0 -0.5783 0.8725 -0.5881 S 0 0 0 0 0 0 -0.9738 1.3067 0.7572 O 0 0 0 0 0 0 0.7472 0.2963 -0.8487 O 0 0 0 0 0 0 -1.7046 -0.3046 -1.0709 N 0 0 0 0 0 0 -0.4627 7.1638 -3.3157 C 0 0 0 0 0 0 -0.3498 6.6654 -1.9928 C 0 0 0 0 0 0 0.3400 7.3853 -1.0011 C 0 0 0 0 0 0 0.9157 8.6296 -1.3053 C 0 0 0 0 0 0 0.7836 9.1572 -2.6012 C 0 0 0 0 0 0 0.0930 8.4395 -3.5981 C 0 0 0 0 0 0 -0.0212 9.0340 -4.8351 O 0 0 0 0 0 0 0.4710 6.7429 0.5931 Cl 0 0 0 0 0 0 -1.9935 12.0763 -12.3583 H 0 0 0 0 0 0 -1.1533 10.5775 -11.9810 H 0 0 0 0 0 0 -2.8786 10.7692 -11.5818 H 0 0 0 0 0 0 -1.8486 9.0908 -10.2995 H 0 0 0 0 0 0 -1.5395 7.6943 -8.3369 H 0 0 0 0 0 0 -0.6154 11.1605 -5.9593 H 0 0 0 0 0 0 -1.2810 13.3991 -6.0411 H 0 0 0 0 0 0 0.4392 13.1948 -6.4560 H 0 0 0 0 0 0 -0.4369 14.6305 -6.9717 H 0 0 0 0 0 0 -2.0835 6.8632 -6.3666 H 0 0 0 0 0 0 -3.4124 4.1385 -2.9450 H 0 0 0 0 0 0 -2.9712 2.3089 -1.2999 H 0 0 0 0 0 0 1.1846 2.2871 -2.4196 H 0 0 0 0 0 0 0.7610 4.1086 -4.0659 H 0 0 0 0 0 0 -1.7844 -0.9883 -0.3216 H 0 0 0 0 0 0 -1.3663 -0.7454 -1.9230 H 0 0 0 0 0 0 -0.7987 5.7339 -1.6945 H 0 0 0 0 0 0 1.4442 9.1822 -0.5421 H 0 0 0 0 0 0 1.2096 10.1222 -2.8342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC01986859 > -0.466835 > 0.000125612 > 1 $$$$ ZINC01989879 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -9.6520 -2.0858 7.5014 C 0 0 0 0 0 0 -9.4831 -3.1723 6.6031 O 0 0 0 0 0 0 -9.4159 -2.8955 5.2552 C 0 0 0 0 0 0 -9.2489 -3.9904 4.3865 C 0 0 0 0 0 0 -9.1676 -3.8040 2.9938 C 0 0 0 0 0 0 -9.2541 -2.5066 2.4362 C 0 0 0 0 0 0 -9.4245 -1.4053 3.3081 C 0 0 0 0 0 0 -9.5034 -1.5954 4.7011 C 0 0 0 0 0 0 -9.1699 -2.3130 1.0186 N 0 0 0 0 0 0 -8.3866 -1.3866 0.4221 C 0 0 0 0 0 0 -7.6650 -0.5656 0.9903 O 0 0 0 0 0 0 -8.5803 -1.5467 -1.0091 C 0 0 0 0 0 0 -9.4838 -2.5111 -1.1758 C 0 0 0 0 0 0 -9.8671 -3.0317 0.1133 C 0 0 0 0 0 0 -10.6701 -3.9378 0.3443 O 0 0 0 0 0 0 -10.1079 -3.0536 -2.6936 Cl 0 0 0 0 0 0 -7.9971 -0.7659 -2.0119 N 0 0 0 0 0 0 -6.7528 -0.2453 -2.0829 C 0 0 0 0 0 0 -6.5203 0.7837 -3.0183 C 0 0 0 0 0 0 -5.2381 1.3498 -3.1588 C 0 0 0 0 0 0 -4.1631 0.8967 -2.3656 C 0 0 0 0 0 0 -4.3857 -0.1577 -1.4509 C 0 0 0 0 0 0 -5.6679 -0.7247 -1.3132 C 0 0 0 0 0 0 -2.8003 1.5048 -2.5369 C 0 0 0 0 0 0 -2.4386 1.9636 -3.6182 O 0 0 0 0 0 0 -2.0536 1.5633 -1.4315 N 0 0 0 0 0 0 -0.7142 2.1198 -1.3465 C 0 0 0 0 0 0 0.0974 1.2904 -0.3467 C 0 0 1 0 0 0 0.2277 0.2713 -0.7175 H 0 0 0 0 0 0 1.4545 1.8851 0.0249 C 0 0 0 0 0 0 1.6789 1.4146 1.4571 C 0 0 0 0 0 0 0.3529 0.7629 1.8573 C 0 0 0 0 0 0 -0.5807 1.2374 0.8987 O 0 0 0 0 0 0 -9.6868 -2.4655 8.5224 H 0 0 0 0 0 0 -8.8193 -1.3839 7.4389 H 0 0 0 0 0 0 -10.5872 -1.5561 7.3147 H 0 0 0 0 0 0 -9.1837 -4.9875 4.7965 H 0 0 0 0 0 0 -9.0416 -4.6711 2.3613 H 0 0 0 0 0 0 -9.4920 -0.3998 2.9178 H 0 0 0 0 0 0 -9.6299 -0.7232 5.3233 H 0 0 0 0 0 0 -8.5342 -0.6706 -2.8617 H 0 0 0 0 0 0 -7.3244 1.1584 -3.6345 H 0 0 0 0 0 0 -5.0765 2.1405 -3.8783 H 0 0 0 0 0 0 -3.5754 -0.5499 -0.8538 H 0 0 0 0 0 0 -5.7953 -1.5361 -0.6135 H 0 0 0 0 0 0 -2.4388 1.2096 -0.5682 H 0 0 0 0 0 0 -0.7914 3.1569 -1.0183 H 0 0 0 0 0 0 -0.2184 2.1241 -2.3193 H 0 0 0 0 0 0 2.2444 1.5664 -0.6560 H 0 0 0 0 0 0 1.4139 2.9750 0.0029 H 0 0 0 0 0 0 2.5035 0.7051 1.5339 H 0 0 0 0 0 0 1.9065 2.2629 2.1037 H 0 0 0 0 0 0 0.4207 -0.3239 1.7856 H 0 0 0 0 0 0 0.0473 1.0179 2.8725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01989879 > 28_R_33_27_30_29 > 50.9471 > 0.00012139 > 1 > 28_R_33_27_30_29 $$$$ ZINC01989880 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.5755 12.1838 3.6817 C 0 0 0 0 0 0 3.3363 11.0899 4.1721 O 0 0 0 0 0 0 2.9610 9.8184 3.7975 C 0 0 0 0 0 0 3.7342 8.7525 4.2947 C 0 0 0 0 0 0 3.4272 7.4193 3.9640 C 0 0 0 0 0 0 2.3292 7.1219 3.1228 C 0 0 0 0 0 0 1.5498 8.1926 2.6241 C 0 0 0 0 0 0 1.8610 9.5253 2.9555 C 0 0 0 0 0 0 2.0148 5.7658 2.7822 N 0 0 0 0 0 0 1.7429 5.3397 1.5304 C 0 0 0 0 0 0 1.6935 6.0151 0.5007 O 0 0 0 0 0 0 1.5031 3.9208 1.6202 C 0 0 0 0 0 0 1.6070 3.5752 2.9078 C 0 0 0 0 0 0 1.9491 4.7515 3.6724 C 0 0 0 0 0 0 2.1362 4.8220 4.8887 O 0 0 0 0 0 0 1.3066 2.0193 3.6028 Cl 0 0 0 0 0 0 1.1648 3.1965 0.4779 N 0 0 0 0 0 0 1.4903 1.9320 0.1434 C 0 0 0 0 0 0 0.7536 1.3015 -0.8793 C 0 0 0 0 0 0 1.0682 -0.0110 -1.2827 C 0 0 0 0 0 0 2.1268 -0.7147 -0.6706 C 0 0 0 0 0 0 2.8899 -0.0703 0.3298 C 0 0 0 0 0 0 2.5748 1.2427 0.7315 C 0 0 0 0 0 0 2.4582 -2.1075 -1.1232 C 0 0 0 0 0 0 2.2802 -2.4593 -2.2873 O 0 0 0 0 0 0 2.9019 -2.9306 -0.1689 N 0 0 0 0 0 0 3.3678 -4.2901 -0.3958 C 0 0 0 0 0 0 4.8765 -4.2763 -0.6701 C 0 0 2 0 0 0 5.1015 -3.6722 -1.5520 H 0 0 0 0 0 0 5.5085 -5.6587 -0.8145 C 0 0 0 0 0 0 6.9421 -5.4510 -0.3426 C 0 0 0 0 0 0 6.9375 -4.0530 0.2819 C 0 0 0 0 0 0 5.5629 -3.7390 0.4497 O 0 0 0 0 0 0 2.6032 12.2321 2.5923 H 0 0 0 0 0 0 1.5385 12.1296 4.0159 H 0 0 0 0 0 0 2.9961 13.1141 4.0633 H 0 0 0 0 0 0 4.5743 8.9626 4.9401 H 0 0 0 0 0 0 4.0450 6.6302 4.3683 H 0 0 0 0 0 0 0.7046 8.0044 1.9776 H 0 0 0 0 0 0 1.2382 10.3060 2.5476 H 0 0 0 0 0 0 0.8705 3.7797 -0.2976 H 0 0 0 0 0 0 -0.0666 1.8144 -1.3604 H 0 0 0 0 0 0 0.4937 -0.4836 -2.0674 H 0 0 0 0 0 0 3.7337 -0.5694 0.7845 H 0 0 0 0 0 0 3.1888 1.7134 1.4840 H 0 0 0 0 0 0 3.0244 -2.5537 0.7569 H 0 0 0 0 0 0 3.1488 -4.8841 0.4917 H 0 0 0 0 0 0 2.8318 -4.7544 -1.2260 H 0 0 0 0 0 0 5.0101 -6.3749 -0.1601 H 0 0 0 0 0 0 5.4464 -6.0373 -1.8353 H 0 0 0 0 0 0 7.2177 -6.2098 0.3907 H 0 0 0 0 0 0 7.6554 -5.5061 -1.1657 H 0 0 0 0 0 0 7.4733 -4.0136 1.2308 H 0 0 0 0 0 0 7.3915 -3.3275 -0.3952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01989880 > 28_S_33_27_30_29 > 47.1505 > 9.69823e-05 > 1 > 28_S_33_27_30_29 $$$$ ZINC02007696 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.3578 4.8705 -0.4599 C 0 0 0 0 0 0 -0.2185 4.0416 -1.6277 C 0 0 0 0 0 0 0.7970 2.9363 -2.0212 C 0 0 0 0 0 0 -0.5057 4.9652 -2.8407 C 0 0 0 0 0 0 0.9723 5.7287 -3.4959 Cl 0 0 0 0 0 0 -1.5724 3.4489 -1.1628 C 0 0 0 0 0 0 -2.5200 4.2097 -0.9768 O 0 0 0 0 0 0 -1.6466 2.1152 -1.0029 N 0 0 0 0 0 0 -2.7471 1.3142 -0.5956 C 0 0 0 0 0 0 -2.7085 -0.0564 -0.9256 C 0 0 0 0 0 0 -3.7566 -0.9141 -0.5431 C 0 0 0 0 0 0 -4.8593 -0.4139 0.1811 C 0 0 0 0 0 0 -4.8882 0.9493 0.5365 C 0 0 0 0 0 0 -3.8415 1.8089 0.1528 C 0 0 0 0 0 0 -5.8802 -1.2068 0.5483 N 0 0 0 0 0 0 -6.4919 -2.6212 -0.2284 S 0 0 0 0 0 0 -5.4772 -3.6592 0.0084 O 0 0 0 0 0 0 -7.8596 -2.7740 0.2872 O 0 0 0 0 0 0 -6.5317 -2.1863 -1.9841 C 0 0 0 0 0 0 -5.7005 -2.9452 -2.8292 C 0 0 0 0 0 0 -5.6350 -2.6542 -4.1987 C 0 0 0 0 0 0 -6.4045 -1.6061 -4.7289 C 0 0 0 0 0 0 -7.2674 -0.8282 -3.9113 C 0 0 0 0 0 0 -7.3204 -1.1235 -2.5121 C 0 0 0 0 0 0 -8.1504 -0.3432 -1.6735 C 0 0 0 0 0 0 -8.9101 0.7142 -2.1909 C 0 0 0 0 0 0 -8.8613 1.0033 -3.5612 C 0 0 0 0 0 0 -8.0565 0.2431 -4.4428 C 0 0 0 0 0 0 -8.1082 0.6128 -5.8967 C 0 0 0 0 0 0 -8.0092 -0.1853 -6.8296 O 0 0 0 0 0 0 -8.2909 1.9346 -6.0839 O 0 0 0 0 0 0 -8.3668 2.4461 -7.4030 C 0 0 0 0 0 0 0.5020 4.2584 0.4313 H 0 0 0 0 0 0 1.3241 5.3073 -0.7124 H 0 0 0 0 0 0 -0.3072 5.6911 -0.1855 H 0 0 0 0 0 0 0.4365 2.3342 -2.8565 H 0 0 0 0 0 0 1.7513 3.3648 -2.3284 H 0 0 0 0 0 0 1.0207 2.2697 -1.1872 H 0 0 0 0 0 0 -0.9761 4.4129 -3.6552 H 0 0 0 0 0 0 -1.1900 5.7722 -2.5711 H 0 0 0 0 0 0 -0.8085 1.6181 -1.2574 H 0 0 0 0 0 0 -1.8771 -0.4663 -1.4798 H 0 0 0 0 0 0 -3.6959 -1.9607 -0.8033 H 0 0 0 0 0 0 -5.7154 1.3553 1.0999 H 0 0 0 0 0 0 -3.8974 2.8452 0.4505 H 0 0 0 0 0 0 -6.5183 -0.8343 1.2313 H 0 0 0 0 0 0 -5.1060 -3.7503 -2.4225 H 0 0 0 0 0 0 -4.9919 -3.2336 -4.8456 H 0 0 0 0 0 0 -6.2972 -1.4249 -5.7863 H 0 0 0 0 0 0 -8.2276 -0.5320 -0.6153 H 0 0 0 0 0 0 -9.5392 1.2998 -1.5357 H 0 0 0 0 0 0 -9.4724 1.8140 -3.9326 H 0 0 0 0 0 0 -7.4472 2.2410 -7.9527 H 0 0 0 0 0 0 -9.2026 2.0013 -7.9447 H 0 0 0 0 0 0 -8.5141 3.5256 -7.3754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02007696 > 6.11229 > 7.50687e-05 > 1 $$$$ ZINC02007703 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 6.8861 -1.4753 0.7159 C 0 0 0 0 0 0 7.2898 -1.4451 2.2057 C 0 0 0 0 0 0 7.5933 0.0180 2.6239 C 0 0 0 0 0 0 8.5363 -2.3396 2.4345 C 0 0 0 0 0 0 9.9748 -1.7653 1.5413 Cl 0 0 0 0 0 0 6.1241 -2.0548 3.0242 C 0 0 0 0 0 0 5.8686 -3.2498 2.8906 O 0 0 0 0 0 0 5.4382 -1.2319 3.8380 N 0 0 0 0 0 0 4.3354 -1.5099 4.6903 C 0 0 0 0 0 0 4.0056 -2.8063 5.1526 C 0 0 0 0 0 0 2.9044 -2.9984 6.0082 C 0 0 0 0 0 0 2.1168 -1.9036 6.4158 C 0 0 0 0 0 0 2.4590 -0.6073 5.9765 C 0 0 0 0 0 0 3.5602 -0.4135 5.1219 C 0 0 0 0 0 0 1.0625 -2.1211 7.2203 N 0 0 0 0 0 0 -0.4026 -1.2208 7.3635 S 0 0 0 0 0 0 -0.0241 0.0254 8.0467 O 0 0 0 0 0 0 -1.3606 -2.1538 7.9730 O 0 0 0 0 0 0 -0.8813 -0.8667 5.6563 C 0 0 0 0 0 0 -0.9197 0.4928 5.2867 C 0 0 0 0 0 0 -1.2412 0.8608 3.9709 C 0 0 0 0 0 0 -1.5322 -0.1331 3.0217 C 0 0 0 0 0 0 -1.5193 -1.5066 3.3693 C 0 0 0 0 0 0 -1.1785 -1.8816 4.7033 C 0 0 0 0 0 0 -1.1334 -3.2566 5.0370 C 0 0 0 0 0 0 -1.4061 -4.2413 4.0738 C 0 0 0 0 0 0 -1.7422 -3.8677 2.7637 C 0 0 0 0 0 0 -1.8158 -2.5076 2.3991 C 0 0 0 0 0 0 -2.1821 -2.2056 1.1305 N 0 0 0 0 0 0 -3.4416 -1.5278 0.8464 C 0 0 0 0 0 0 -1.5661 -2.8542 -0.0201 C 0 0 0 0 0 0 5.9664 -0.9160 0.5396 H 0 0 0 0 0 0 7.6567 -1.0405 0.0791 H 0 0 0 0 0 0 6.7162 -2.4958 0.3683 H 0 0 0 0 0 0 7.8920 0.0856 3.6711 H 0 0 0 0 0 0 8.4082 0.4390 2.0345 H 0 0 0 0 0 0 6.7370 0.6752 2.4673 H 0 0 0 0 0 0 8.8039 -2.3815 3.4911 H 0 0 0 0 0 0 8.3509 -3.3672 2.1153 H 0 0 0 0 0 0 5.7233 -0.2674 3.7870 H 0 0 0 0 0 0 4.5854 -3.6715 4.8689 H 0 0 0 0 0 0 2.6702 -3.9999 6.3383 H 0 0 0 0 0 0 1.8895 0.2527 6.2969 H 0 0 0 0 0 0 3.7977 0.5895 4.7995 H 0 0 0 0 0 0 1.0039 -3.0277 7.6530 H 0 0 0 0 0 0 -0.6925 1.2562 6.0165 H 0 0 0 0 0 0 -1.2599 1.9032 3.6870 H 0 0 0 0 0 0 -1.7577 0.1731 2.0114 H 0 0 0 0 0 0 -0.8877 -3.5904 6.0323 H 0 0 0 0 0 0 -1.3666 -5.2869 4.3420 H 0 0 0 0 0 0 -1.9670 -4.6374 2.0404 H 0 0 0 0 0 0 -3.9449 -1.2180 1.7637 H 0 0 0 0 0 0 -4.1198 -2.1881 0.3042 H 0 0 0 0 0 0 -3.2711 -0.6398 0.2367 H 0 0 0 0 0 0 -1.5432 -2.1804 -0.8775 H 0 0 0 0 0 0 -0.5379 -3.1455 0.2004 H 0 0 0 0 0 0 -2.1216 -3.7490 -0.3036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02007703 > 7.01077 > 7.9012e-05 > 1 $$$$ ZINC02056705 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.8178 0.6035 -7.0495 C 0 0 0 0 0 0 -2.4527 0.7588 -5.5811 C 0 0 0 0 0 0 -2.8914 1.7159 -4.7303 C 0 0 0 0 0 0 -2.4636 1.7495 -3.2531 C 0 0 1 0 0 0 -2.3270 3.1534 -2.6611 C 0 0 0 0 0 0 -1.4000 4.1571 -3.0025 C 0 0 0 0 0 0 -1.4620 5.3858 -2.3087 C 0 0 0 0 0 0 -2.4303 5.5957 -1.2966 C 0 0 0 0 0 0 -3.3528 4.5802 -0.9581 C 0 0 0 0 0 0 -3.2690 3.3688 -1.6636 C 0 0 0 0 0 0 -4.0371 2.2185 -1.5143 N 0 0 0 0 0 0 -3.6296 1.2642 -2.3572 C 0 0 0 0 0 0 -4.1253 0.1432 -2.4330 O 0 0 0 0 0 0 -0.1515 6.8536 -2.7582 Br 0 0 0 0 0 0 -1.2220 0.8552 -3.0701 C 0 0 0 0 0 0 -0.8677 -0.0681 -4.0077 C 0 0 0 0 0 0 -1.5461 -0.1954 -5.1934 O 0 0 0 0 0 0 0.1664 -0.9876 -3.9378 N 0 0 0 0 0 0 -0.4375 1.0355 -1.8105 C 0 0 0 0 0 0 -0.9385 1.2203 -0.6994 O 0 0 0 0 0 0 0.8896 0.9337 -2.0102 O 0 0 0 0 0 0 1.7740 0.7526 -0.9156 C 0 0 0 0 0 0 1.7382 -0.7184 -0.4732 C 0 0 0 0 0 0 2.0711 -1.5356 -1.5884 O 0 0 0 0 0 0 2.0112 -2.9190 -1.2833 C 0 0 0 0 0 0 -3.8475 2.7508 -5.2045 C 0 0 0 0 0 0 -3.4747 3.9136 -5.3687 O 0 0 0 0 0 0 -5.2588 2.3484 -5.5086 C 0 0 0 0 0 0 -5.7572 1.0494 -5.2384 C 0 0 0 0 0 0 -7.0924 0.7153 -5.5371 C 0 0 0 0 0 0 -7.9490 1.6727 -6.1103 C 0 0 0 0 0 0 -7.4686 2.9662 -6.3840 C 0 0 0 0 0 0 -6.1335 3.3005 -6.0843 C 0 0 0 0 0 0 -2.1542 -0.1132 -7.5344 H 0 0 0 0 0 0 -3.8389 0.2389 -7.1605 H 0 0 0 0 0 0 -2.7253 1.5516 -7.5804 H 0 0 0 0 0 0 -0.6652 4.0000 -3.7783 H 0 0 0 0 0 0 -2.4581 6.5429 -0.7789 H 0 0 0 0 0 0 -4.0889 4.7343 -0.1828 H 0 0 0 0 0 0 -4.7718 2.1103 -0.8333 H 0 0 0 0 0 0 0.8502 -0.9767 -3.1833 H 0 0 0 0 0 0 0.3942 -1.5818 -4.7211 H 0 0 0 0 0 0 2.7809 1.0180 -1.2376 H 0 0 0 0 0 0 1.5181 1.4177 -0.0894 H 0 0 0 0 0 0 2.4520 -0.8781 0.3360 H 0 0 0 0 0 0 0.7502 -0.9794 -0.0899 H 0 0 0 0 0 0 2.7060 -3.1789 -0.4834 H 0 0 0 0 0 0 1.0047 -3.2137 -0.9828 H 0 0 0 0 0 0 2.2810 -3.5010 -2.1646 H 0 0 0 0 0 0 -5.1314 0.2865 -4.7985 H 0 0 0 0 0 0 -7.4589 -0.2787 -5.3234 H 0 0 0 0 0 0 -8.9732 1.4154 -6.3389 H 0 0 0 0 0 0 -8.1238 3.7044 -6.8237 H 0 0 0 0 0 0 -5.7826 4.3004 -6.3008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02056705 > 4_R_12_15_3_5 > 24.3469 > 0.000110646 > 1 > 4_R_12_15_3_5 $$$$ ZINC02085011 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.3243 5.6682 0.5390 C 0 0 0 0 0 0 -2.0718 4.3808 1.0815 O 0 0 0 0 0 0 -0.7841 4.0791 1.4794 C 0 0 0 0 0 0 0.3185 4.9541 1.3074 C 0 0 0 0 0 0 1.6057 4.5777 1.7375 C 0 0 0 0 0 0 1.8093 3.3255 2.3448 C 0 0 0 0 0 0 0.7238 2.4491 2.5202 C 0 0 0 0 0 0 -0.5657 2.8192 2.0860 C 0 0 0 0 0 0 -1.5984 1.9774 2.2743 N 0 0 0 0 0 0 -2.3505 2.0885 3.5212 C 0 0 0 0 0 0 -1.9396 1.0771 4.5924 C 0 0 0 0 0 0 -1.3300 1.4443 5.5970 O 0 0 0 0 0 0 -2.2655 -0.2026 4.3886 N 0 0 0 0 0 0 -1.8641 -1.1932 5.2770 N 0 0 0 0 0 0 -1.6272 -2.4996 4.8782 C 0 0 0 0 0 0 -1.8386 -2.9466 3.6251 C 0 0 0 0 0 0 -1.0557 -3.3650 5.9270 C 0 0 0 0 0 0 -1.5291 -3.2904 7.2576 C 0 0 0 0 0 0 -0.9924 -4.1236 8.2589 C 0 0 0 0 0 0 0.0226 -5.0446 7.9379 C 0 0 0 0 0 0 0.4962 -5.1324 6.6162 C 0 0 0 0 0 0 -0.0418 -4.2995 5.6172 C 0 0 0 0 0 0 1.9500 -6.4549 6.1529 Br 0 0 0 0 0 0 -1.9491 0.6443 1.2334 S 0 0 0 0 0 0 -3.2164 0.0657 1.7027 O 0 0 0 0 0 0 -0.7281 -0.1671 1.1832 O 0 0 0 0 0 0 -2.2172 1.4339 -0.3784 C 0 0 0 0 0 0 -1.7744 5.8240 -0.3900 H 0 0 0 0 0 0 -3.3863 5.7602 0.3117 H 0 0 0 0 0 0 -2.0701 6.4574 1.2479 H 0 0 0 0 0 0 0.2050 5.9234 0.8477 H 0 0 0 0 0 0 2.4392 5.2523 1.6030 H 0 0 0 0 0 0 2.7952 3.0350 2.6781 H 0 0 0 0 0 0 0.8811 1.4869 2.9877 H 0 0 0 0 0 0 -2.2343 3.0904 3.9368 H 0 0 0 0 0 0 -3.4163 1.9821 3.3194 H 0 0 0 0 0 0 -2.7427 -0.5105 3.5473 H 0 0 0 0 0 0 -1.4188 -0.8443 6.1201 H 0 0 0 0 0 0 -1.6260 -3.9700 3.3532 H 0 0 0 0 0 0 -2.2264 -2.3134 2.8411 H 0 0 0 0 0 0 -2.3190 -2.5987 7.5141 H 0 0 0 0 0 0 -1.3625 -4.0588 9.2718 H 0 0 0 0 0 0 0.4380 -5.6867 8.7006 H 0 0 0 0 0 0 0.3408 -4.3755 4.6104 H 0 0 0 0 0 0 -3.0243 2.1567 -0.2844 H 0 0 0 0 0 0 -1.2997 1.9334 -0.6805 H 0 0 0 0 0 0 -2.4787 0.6646 -1.1010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02085011 > -74.0889 > 7.55086e-05 > 1 $$$$ ZINC02089004 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 7.3684 -2.2128 0.8669 C 0 0 0 0 0 0 6.2846 -1.3091 1.0205 O 0 0 0 0 0 0 5.0270 -1.8248 1.2508 C 0 0 0 0 0 0 4.7451 -3.2116 1.3448 C 0 0 0 0 0 0 3.4316 -3.6601 1.5861 C 0 0 0 0 0 0 2.3844 -2.7324 1.7334 C 0 0 0 0 0 0 2.6616 -1.3556 1.6420 C 0 0 0 0 0 0 3.9703 -0.8999 1.4014 C 0 0 0 0 0 0 4.2463 0.4495 1.3324 O 0 0 0 0 0 0 3.2805 1.4169 1.1144 C 0 0 0 0 0 0 3.6785 2.5474 0.6650 N 0 0 0 0 0 0 2.8462 3.5211 0.1592 C 0 0 0 0 0 0 2.5508 4.7925 0.6203 C 0 0 0 0 0 0 1.6944 5.5247 -0.2697 C 0 0 0 0 0 0 1.3410 4.7997 -1.3783 C 0 0 0 0 0 0 2.0784 3.2299 -1.3877 S 0 0 0 0 0 0 0.4440 5.2651 -2.4767 C 0 0 0 0 0 0 -0.3623 6.5085 -2.0644 C 0 0 0 0 0 0 0.5157 7.5245 -1.3089 C 0 0 0 0 0 0 1.1681 6.9209 -0.0469 C 0 0 0 0 0 0 3.0630 5.3624 1.9032 C 0 0 0 0 0 0 3.6678 6.4265 1.9847 O 0 0 0 0 0 0 2.7403 4.6719 2.9881 N 0 0 0 0 0 0 1.8904 0.9597 1.5163 C 0 0 0 0 0 0 1.6266 -0.3429 1.7475 C 0 0 0 0 0 0 0.7773 1.8884 1.6450 C 0 0 0 0 0 0 0.7145 2.7528 2.5203 O 0 0 0 0 0 0 -0.1923 1.6588 0.7388 N 0 0 0 0 0 0 -1.3552 2.4298 0.4737 C 0 0 0 0 0 0 -1.4611 3.8061 0.7913 C 0 0 0 0 0 0 -2.6310 4.5210 0.4710 C 0 0 0 0 0 0 -3.6975 3.8747 -0.1786 C 0 0 0 0 0 0 -3.5939 2.5118 -0.5107 C 0 0 0 0 0 0 -2.4255 1.7929 -0.1905 C 0 0 0 0 0 0 -4.8192 4.5638 -0.4907 F 0 0 0 0 0 0 7.5176 -2.8133 1.7652 H 0 0 0 0 0 0 7.2203 -2.8715 0.0101 H 0 0 0 0 0 0 8.2843 -1.6480 0.6930 H 0 0 0 0 0 0 5.5217 -3.9531 1.2369 H 0 0 0 0 0 0 3.2287 -4.7192 1.6560 H 0 0 0 0 0 0 1.3777 -3.0815 1.9126 H 0 0 0 0 0 0 1.0539 5.5008 -3.3494 H 0 0 0 0 0 0 -0.2319 4.4640 -2.7778 H 0 0 0 0 0 0 -0.8237 6.9665 -2.9398 H 0 0 0 0 0 0 -1.1793 6.2036 -1.4103 H 0 0 0 0 0 0 1.3057 7.8593 -1.9827 H 0 0 0 0 0 0 -0.0574 8.4138 -1.0456 H 0 0 0 0 0 0 0.4325 6.8986 0.7576 H 0 0 0 0 0 0 1.9639 7.5853 0.2923 H 0 0 0 0 0 0 2.1152 3.8759 2.8878 H 0 0 0 0 0 0 3.0366 5.0110 3.8853 H 0 0 0 0 0 0 0.6400 -0.6711 2.0442 H 0 0 0 0 0 0 -0.0497 0.8581 0.1444 H 0 0 0 0 0 0 -0.6496 4.3394 1.2645 H 0 0 0 0 0 0 -2.7078 5.5701 0.7150 H 0 0 0 0 0 0 -4.4144 2.0226 -1.0141 H 0 0 0 0 0 0 -2.3652 0.7481 -0.4571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 25 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 24 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC02089004 > 33.3185 > 7.12464e-05 > 1 $$$$ ZINC02089044 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 8.1619 9.8304 -0.9903 C 0 0 0 0 0 0 6.9138 9.2405 -0.6603 O 0 0 0 0 0 0 6.9126 7.9995 -0.0596 C 0 0 0 0 0 0 8.0883 7.2743 0.2617 C 0 0 0 0 0 0 8.0037 6.0110 0.8795 C 0 0 0 0 0 0 6.7471 5.4552 1.1816 C 0 0 0 0 0 0 5.5788 6.1734 0.8658 C 0 0 0 0 0 0 5.6549 7.4352 0.2483 C 0 0 0 0 0 0 4.5106 8.1477 -0.0435 O 0 0 0 0 0 0 3.2572 7.5677 -0.1351 C 0 0 0 0 0 0 2.3703 8.1895 -0.8179 N 0 0 0 0 0 0 1.1803 7.6270 -1.2226 C 0 0 0 0 0 0 -0.1281 7.9027 -0.8636 C 0 0 0 0 0 0 -1.0820 7.0975 -1.5730 C 0 0 0 0 0 0 -0.4905 6.2312 -2.4555 C 0 0 0 0 0 0 1.2340 6.4096 -2.4811 S 0 0 0 0 0 0 -1.2020 5.2416 -3.3162 C 0 0 0 0 0 0 -2.6402 5.0012 -2.8276 C 0 0 0 0 0 0 -3.3371 6.3268 -2.4654 C 0 0 0 0 0 0 -2.5779 7.1174 -1.3780 C 0 0 0 0 0 0 -0.5276 8.9232 0.1527 C 0 0 0 0 0 0 -1.3219 9.8314 -0.0690 O 0 0 0 0 0 0 -0.0244 8.7350 1.3648 N 0 0 0 0 0 0 3.1469 6.2853 0.6694 C 0 0 0 0 0 0 4.2484 5.6470 1.1142 C 0 0 0 0 0 0 1.8642 5.6663 0.9670 C 0 0 0 0 0 0 1.0508 6.1496 1.7548 O 0 0 0 0 0 0 1.6945 4.5042 0.3132 N 0 0 0 0 0 0 0.5274 3.7087 0.1666 C 0 0 0 0 0 0 -0.6689 3.8744 0.9074 C 0 0 0 0 0 0 -1.7729 3.0335 0.6640 C 0 0 0 0 0 0 -1.6931 2.0238 -0.3143 C 0 0 0 0 0 0 -0.5051 1.8545 -1.0505 C 0 0 0 0 0 0 0.5983 2.6934 -0.8079 C 0 0 0 0 0 0 1.7412 2.5290 -1.5178 F 0 0 0 0 0 0 8.7180 9.2167 -1.7002 H 0 0 0 0 0 0 7.9879 10.7991 -1.4587 H 0 0 0 0 0 0 8.7708 9.9993 -0.1012 H 0 0 0 0 0 0 9.0697 7.6672 0.0451 H 0 0 0 0 0 0 8.9061 5.4670 1.1189 H 0 0 0 0 0 0 6.6866 4.4828 1.6488 H 0 0 0 0 0 0 -1.2226 5.6183 -4.3394 H 0 0 0 0 0 0 -0.6527 4.3000 -3.3432 H 0 0 0 0 0 0 -3.2086 4.4540 -3.5799 H 0 0 0 0 0 0 -2.6141 4.3703 -1.9387 H 0 0 0 0 0 0 -3.3921 6.9396 -3.3663 H 0 0 0 0 0 0 -4.3666 6.1528 -2.1517 H 0 0 0 0 0 0 -2.8120 6.6916 -0.4019 H 0 0 0 0 0 0 -2.9522 8.1416 -1.3567 H 0 0 0 0 0 0 0.5071 7.8868 1.5435 H 0 0 0 0 0 0 -0.2688 9.3777 2.0961 H 0 0 0 0 0 0 4.1730 4.7342 1.6891 H 0 0 0 0 0 0 2.4512 4.2285 -0.2958 H 0 0 0 0 0 0 -0.7711 4.6368 1.6638 H 0 0 0 0 0 0 -2.6840 3.1678 1.2295 H 0 0 0 0 0 0 -2.5419 1.3815 -0.5005 H 0 0 0 0 0 0 -0.4358 1.0833 -1.8030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 25 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 24 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 M END > ZINC02089044 > 30.2887 > 5.72802e-05 > 1 $$$$ ZINC02104880 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 0.3032 3.9303 1.5608 C 0 0 0 0 0 0 -1.0345 3.1787 1.3782 C 0 0 1 0 0 0 -1.6132 3.3797 2.2817 H 0 0 0 0 0 0 -1.8378 3.8464 0.2455 C 0 0 0 0 0 0 -3.2706 3.3142 0.1867 C 0 0 0 0 0 0 -3.3180 1.8101 0.3260 C 0 0 0 0 0 0 -2.2979 1.0439 0.7602 C 0 0 0 0 0 0 -0.9324 1.6106 1.2102 C 0 0 2 0 0 0 -0.5466 0.9719 2.5986 C 0 0 1 0 0 0 -1.0825 1.5517 3.3530 H 0 0 0 0 0 0 -0.9578 -0.4941 2.8988 C 0 0 1 0 0 0 -1.1474 -0.4956 3.9754 H 0 0 0 0 0 0 -2.2762 -0.9603 2.2801 C 0 0 1 0 0 0 -3.1185 -0.6350 2.8926 H 0 0 0 0 0 0 -2.4614 -0.4663 0.8428 C 0 0 0 0 0 0 -2.1641 -2.3764 2.3149 O 0 0 0 0 0 0 -0.9309 -2.8229 2.5512 C 0 0 0 0 0 0 -0.5362 -3.9867 2.5191 O 0 0 0 0 0 0 0.0319 -1.6616 2.7283 C 0 0 1 0 0 0 0.5663 -1.7790 3.6701 H 0 0 0 0 0 0 1.0392 -1.6614 1.5513 C 0 0 0 0 0 0 2.4807 -3.1871 0.2349 C 0 0 0 0 0 0 3.3261 -4.4756 0.2651 C 0 0 0 0 0 0 4.4689 -4.4108 1.2979 C 0 0 0 0 0 0 3.8603 -4.0337 2.6682 C 0 0 0 0 0 0 3.0185 -2.7432 2.5978 C 0 0 0 0 0 0 5.2673 -5.7175 1.2905 C 0 0 0 0 0 0 5.2019 -6.6586 2.3478 C 0 0 0 0 0 0 5.9540 -7.8493 2.2942 C 0 0 0 0 0 0 6.7794 -8.1177 1.1877 C 0 0 0 0 0 0 6.8532 -7.1924 0.1317 C 0 0 0 0 0 0 6.1024 -6.0018 0.1838 C 0 0 0 0 0 0 7.6963 -9.5756 1.1265 Cl 0 0 0 0 0 0 5.3055 -3.3401 0.9216 O 0 0 0 0 0 0 0.8240 1.1176 2.9172 O 0 0 0 0 0 0 0.1017 1.2846 0.1014 C 0 0 0 0 0 0 0.9587 3.8237 0.6964 H 0 0 0 0 0 0 0.1242 4.9997 1.6825 H 0 0 0 0 0 0 0.8495 3.6202 2.4478 H 0 0 0 0 0 0 -1.3478 3.6924 -0.7158 H 0 0 0 0 0 0 -1.8742 4.9280 0.3862 H 0 0 0 0 0 0 -3.7365 3.6061 -0.7555 H 0 0 0 0 0 0 -3.8731 3.7507 0.9844 H 0 0 0 0 0 0 -4.2584 1.3528 0.0503 H 0 0 0 0 0 0 -1.7549 -0.9437 0.1667 H 0 0 0 0 0 0 -3.4504 -0.7613 0.4884 H 0 0 0 0 0 0 0.4729 -1.6912 0.6213 H 0 0 0 0 0 0 1.6457 -0.7576 1.5195 H 0 0 0 0 0 0 1.6626 -3.3209 -0.4744 H 0 0 0 0 0 0 3.0821 -2.3548 -0.1368 H 0 0 0 0 0 0 3.7297 -4.6609 -0.7320 H 0 0 0 0 0 0 2.6840 -5.3301 0.4869 H 0 0 0 0 0 0 4.6482 -3.9205 3.4154 H 0 0 0 0 0 0 3.2105 -4.8340 3.0247 H 0 0 0 0 0 0 3.6581 -1.8887 2.3674 H 0 0 0 0 0 0 2.5943 -2.5491 3.5828 H 0 0 0 0 0 0 4.5867 -6.5001 3.2193 H 0 0 0 0 0 0 5.9015 -8.5636 3.1036 H 0 0 0 0 0 0 7.4877 -7.4003 -0.7183 H 0 0 0 0 0 0 6.1722 -5.3058 -0.6405 H 0 0 0 0 0 0 6.1801 -3.5201 1.2482 H 0 0 0 0 0 0 1.0219 2.0462 2.9150 H 0 0 0 0 0 0 0.0926 0.2438 -0.1962 H 0 0 0 0 0 0 1.1223 1.5311 0.3921 H 0 0 0 0 0 0 -0.1078 1.8433 -0.8100 H 0 0 0 0 0 0 1.9387 -2.8504 1.5782 N 0 3 0 0 0 0 1.3421 -3.6286 1.8476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 66 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 66 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 66 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC02104880 > 2_S_8_4_1_3 > 8_R_9_7_2_36 > 9_R_35_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 40.9391 > 5.68992e-05 > 1 > 2_S_8_4_1_3 > 8_R_9_7_2_36 > 9_R_35_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 $$$$ ZINC02104881 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 3.0925 2.1315 -0.9364 C 0 0 0 0 0 0 1.7461 1.3884 -0.8165 C 0 0 2 0 0 0 1.1134 1.8437 -1.5813 H 0 0 0 0 0 0 1.0499 1.7536 0.5036 C 0 0 0 0 0 0 -0.4065 1.2824 0.4855 C 0 0 0 0 0 0 -0.4942 -0.1687 0.0760 C 0 0 0 0 0 0 0.4690 -0.8258 -0.5994 C 0 0 0 0 0 0 1.7706 -0.1651 -1.1050 C 0 0 2 0 0 0 2.9684 -0.8901 -0.3903 C 0 0 1 0 0 0 3.0157 -0.4515 0.6087 H 0 0 0 0 0 0 2.8666 -2.4264 -0.1520 C 0 0 1 0 0 0 3.3792 -2.5681 0.8028 H 0 0 0 0 0 0 1.4611 -2.9936 0.0891 C 0 0 1 0 0 0 1.1932 -2.8794 1.1405 H 0 0 0 0 0 0 0.3830 -2.3320 -0.7782 C 0 0 0 0 0 0 1.6039 -4.3730 -0.2164 O 0 0 0 0 0 0 2.7458 -4.6849 -0.8261 C 0 0 0 0 0 0 3.0803 -5.7798 -1.2742 O 0 0 0 0 0 0 3.5821 -3.4400 -1.0678 C 0 0 1 0 0 0 4.5816 -3.5954 -0.6642 H 0 0 0 0 0 0 3.6662 -3.1984 -2.5967 C 0 0 0 0 0 0 4.0967 -4.3955 -4.7229 C 0 0 0 0 0 0 4.8608 -5.5527 -5.3959 C 0 0 0 0 0 0 6.3897 -5.4166 -5.2517 C 0 0 0 0 0 0 6.7195 -5.2425 -3.7512 C 0 0 0 0 0 0 5.9334 -4.0795 -3.1119 C 0 0 0 0 0 0 7.0949 -6.5953 -5.9289 C 0 0 0 0 0 0 7.7438 -7.6202 -5.1966 C 0 0 0 0 0 0 8.3773 -8.6869 -5.8653 C 0 0 0 0 0 0 8.3720 -8.7464 -7.2704 C 0 0 0 0 0 0 7.7316 -7.7359 -8.0090 C 0 0 0 0 0 0 7.0982 -6.6691 -7.3422 C 0 0 0 0 0 0 9.1473 -10.0533 -8.0833 Cl 0 0 0 0 0 0 6.7590 -4.2132 -5.8865 O 0 0 0 0 0 0 4.2210 -0.6196 -0.9913 O 0 0 0 0 0 0 1.8365 -0.3018 -2.6475 C 0 0 0 0 0 0 3.5880 1.9364 -1.8872 H 0 0 0 0 0 0 2.9356 3.2102 -0.8870 H 0 0 0 0 0 0 3.7741 1.8807 -0.1235 H 0 0 0 0 0 0 1.0706 2.8329 0.6642 H 0 0 0 0 0 0 1.5774 1.3099 1.3488 H 0 0 0 0 0 0 -1.0062 1.8808 -0.2019 H 0 0 0 0 0 0 -0.8448 1.4037 1.4770 H 0 0 0 0 0 0 -1.3776 -0.6936 0.4131 H 0 0 0 0 0 0 -0.5992 -2.6966 -0.4732 H 0 0 0 0 0 0 0.4839 -2.6047 -1.8264 H 0 0 0 0 0 0 2.6546 -3.2325 -3.0000 H 0 0 0 0 0 0 4.0715 -2.2204 -2.8506 H 0 0 0 0 0 0 3.0257 -4.5819 -4.8158 H 0 0 0 0 0 0 4.2968 -3.4600 -5.2496 H 0 0 0 0 0 0 4.5844 -5.5968 -6.4509 H 0 0 0 0 0 0 4.5385 -6.5032 -4.9666 H 0 0 0 0 0 0 7.7907 -5.0838 -3.6139 H 0 0 0 0 0 0 6.4701 -6.1519 -3.2029 H 0 0 0 0 0 0 6.2481 -3.1288 -3.5471 H 0 0 0 0 0 0 6.1863 -4.0276 -2.0532 H 0 0 0 0 0 0 7.7788 -7.6208 -4.1187 H 0 0 0 0 0 0 8.8717 -9.4659 -5.3024 H 0 0 0 0 0 0 7.7280 -7.7832 -9.0888 H 0 0 0 0 0 0 6.6095 -5.9044 -7.9300 H 0 0 0 0 0 0 7.6604 -4.2973 -6.1769 H 0 0 0 0 0 0 4.3415 0.3229 -0.9776 H 0 0 0 0 0 0 1.0079 0.2266 -3.1213 H 0 0 0 0 0 0 2.7539 0.1176 -3.0595 H 0 0 0 0 0 0 1.7633 -1.3205 -2.9994 H 0 0 0 0 0 0 4.4648 -4.2499 -3.2894 N 0 3 0 0 0 0 4.2009 -5.1225 -2.8390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 66 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 66 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 66 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC02104881 > 2_R_8_4_1_3 > 8_R_9_7_2_36 > 9_R_35_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 43.2077 > 0.000107888 > 1 > 2_R_8_4_1_3 > 8_R_9_7_2_36 > 9_R_35_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 $$$$ ZINC02119739 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.1434 -3.5614 2.2406 C 0 0 0 0 0 0 2.4970 -3.8737 2.0131 C 0 0 0 0 0 0 3.3189 -2.9699 1.3146 C 0 0 0 0 0 0 2.7844 -1.7542 0.8460 C 0 0 0 0 0 0 1.4167 -1.4208 1.0668 C 0 0 0 0 0 0 0.6104 -2.3450 1.7699 C 0 0 0 0 0 0 1.2045 -0.1308 0.4644 C 0 0 0 0 0 0 0.1169 0.7498 0.3176 C 0 0 0 0 0 0 0.2944 1.9684 -0.3617 C 0 0 0 0 0 0 1.4869 2.3429 -0.8862 N 0 0 0 0 0 0 2.5480 1.5199 -0.7542 C 0 0 0 0 0 0 2.4451 0.2790 -0.0916 C 0 0 0 0 0 0 3.3892 -0.7202 0.1392 N 0 0 0 0 0 0 4.3507 -0.7057 -0.1706 H 0 0 0 0 0 0 3.8087 2.0142 -1.3334 C 0 0 0 0 0 0 3.8596 2.4822 -2.6661 C 0 0 0 0 0 0 5.0674 2.9489 -3.2224 C 0 0 0 0 0 0 6.2408 2.9560 -2.4449 C 0 0 0 0 0 0 6.2016 2.4983 -1.1154 C 0 0 0 0 0 0 4.9939 2.0307 -0.5660 C 0 0 0 0 0 0 7.8772 2.5103 0.0088 Br 0 0 0 0 0 0 -0.8591 2.9254 -0.5157 C 0 0 0 0 0 0 -1.9877 2.6921 -0.0806 O 0 0 0 0 0 0 -0.5465 4.0644 -1.1449 N 0 0 0 0 0 0 -1.4678 5.1399 -1.4857 C 0 0 0 0 0 0 -1.9196 5.9236 -0.2372 C 0 0 0 0 0 0 -2.9581 7.0123 -0.5604 C 0 0 0 0 0 0 -4.4171 6.9083 1.4513 C 0 0 0 0 0 0 -4.8947 7.6797 2.6956 C 0 0 0 0 0 0 -5.4446 8.9227 2.2822 O 0 0 0 0 0 0 -4.4991 9.7584 1.6308 C 0 0 0 0 0 0 -4.0119 9.0530 0.3510 C 0 0 0 0 0 0 0.5123 -4.2565 2.7755 H 0 0 0 0 0 0 2.9043 -4.8075 2.3735 H 0 0 0 0 0 0 4.3567 -3.2143 1.1407 H 0 0 0 0 0 0 -0.4292 -2.1120 1.9455 H 0 0 0 0 0 0 -0.8499 0.4860 0.7224 H 0 0 0 0 0 0 2.9599 2.4744 -3.2654 H 0 0 0 0 0 0 5.0950 3.2986 -4.2446 H 0 0 0 0 0 0 7.1714 3.3113 -2.8636 H 0 0 0 0 0 0 4.9767 1.6914 0.4595 H 0 0 0 0 0 0 0.4223 4.0800 -1.4491 H 0 0 0 0 0 0 -0.9761 5.8032 -2.1985 H 0 0 0 0 0 0 -2.3302 4.7107 -2.0006 H 0 0 0 0 0 0 -2.3379 5.2193 0.4811 H 0 0 0 0 0 0 -1.0471 6.3689 0.2432 H 0 0 0 0 0 0 -2.4918 7.7321 -1.2361 H 0 0 0 0 0 0 -3.8027 6.5865 -1.1064 H 0 0 0 0 0 0 -5.2796 6.6544 0.8314 H 0 0 0 0 0 0 -3.9752 5.9639 1.7702 H 0 0 0 0 0 0 -4.0778 7.8407 3.4013 H 0 0 0 0 0 0 -5.6616 7.1099 3.2220 H 0 0 0 0 0 0 -3.6681 9.9870 2.3005 H 0 0 0 0 0 0 -4.9766 10.7069 1.3814 H 0 0 0 0 0 0 -3.2628 9.6749 -0.1427 H 0 0 0 0 0 0 -4.8454 8.9496 -0.3471 H 0 0 0 0 0 0 -3.4462 7.7129 0.6587 N 0 3 0 0 0 0 -2.6374 7.8706 1.2457 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 22 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 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02119739 > 19.2645 > 0.000142183 > 1 $$$$ ZINC02126846 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.1343 9.0853 2.7100 C 0 0 0 0 0 0 0.9271 8.0850 1.8905 C 0 0 0 0 0 0 1.9846 8.5039 1.0489 C 0 0 0 0 0 0 2.7129 7.5647 0.2787 C 0 0 0 0 0 0 2.4022 6.1874 0.3359 C 0 0 0 0 0 0 1.3533 5.7811 1.1829 C 0 0 0 0 0 0 0.6376 6.7104 1.9310 C 0 0 0 0 0 0 -0.3383 6.0456 2.6746 N 0 0 0 0 0 0 -0.2580 4.7286 2.4745 C 0 0 0 0 0 0 -0.7643 3.8564 3.1675 O 0 0 0 0 0 0 0.8093 4.3884 1.4132 C 0 0 1 0 0 0 0.3581 3.6637 0.1136 C 0 0 1 0 0 0 0.6756 4.1986 -0.7825 H 0 0 0 0 0 0 1.0008 2.2815 0.1665 C 0 0 1 0 0 0 1.7024 2.1432 -0.6585 H 0 0 0 0 0 0 1.6624 2.1450 1.5576 C 0 0 1 0 0 0 0.9841 1.6034 2.2244 H 0 0 0 0 0 0 3.0234 1.4191 1.5571 C 0 0 1 0 0 0 3.7953 2.0751 1.1493 H 0 0 0 0 0 0 3.4599 0.9391 2.9465 C 0 0 0 0 0 0 2.9728 0.3134 0.6919 O 0 0 0 0 0 0 -0.1905 1.3400 0.0200 C 0 0 0 0 0 0 -0.0626 0.1227 0.1046 O 0 0 0 0 0 0 -1.3352 2.0184 -0.1131 N 0 0 0 0 0 0 -1.1284 3.3359 -0.0262 C 0 0 0 0 0 0 -1.9838 4.2153 -0.0230 O 0 0 0 0 0 0 -2.6586 1.3972 -0.0036 C 0 0 0 0 0 0 -2.9559 0.9467 1.4178 C 0 0 0 0 0 0 -2.8358 -0.4107 1.7774 C 0 0 0 0 0 0 -3.0688 -0.8176 3.1056 C 0 0 0 0 0 0 -3.4229 0.1327 4.0951 C 0 0 0 0 0 0 -3.5404 1.4867 3.7250 C 0 0 0 0 0 0 -3.3138 1.8944 2.3971 C 0 0 0 0 0 0 -3.6568 -0.1741 5.4168 O 0 0 0 0 0 0 -3.7105 -1.5449 5.7858 C 0 0 0 0 0 0 3.9953 8.0964 -0.7392 Cl 0 0 0 0 0 0 -0.9239 9.0402 2.4499 H 0 0 0 0 0 0 0.2380 8.8789 3.7757 H 0 0 0 0 0 0 0.4776 10.1054 2.5315 H 0 0 0 0 0 0 2.2436 9.5519 0.9815 H 0 0 0 0 0 0 2.9592 5.4885 -0.2721 H 0 0 0 0 0 0 -0.9517 6.5041 3.3365 H 0 0 0 0 0 0 2.7438 0.2378 3.3786 H 0 0 0 0 0 0 4.4211 0.4237 2.8931 H 0 0 0 0 0 0 3.5815 1.7645 3.6480 H 0 0 0 0 0 0 2.3600 -0.3505 0.9918 H 0 0 0 0 0 0 -3.4438 2.0813 -0.3324 H 0 0 0 0 0 0 -2.7139 0.5411 -0.6789 H 0 0 0 0 0 0 -2.5547 -1.1479 1.0382 H 0 0 0 0 0 0 -2.9658 -1.8660 3.3411 H 0 0 0 0 0 0 -3.8146 2.2181 4.4712 H 0 0 0 0 0 0 -3.4156 2.9388 2.1385 H 0 0 0 0 0 0 -3.9793 -1.6238 6.8392 H 0 0 0 0 0 0 -4.4659 -2.0842 5.2123 H 0 0 0 0 0 0 -2.7428 -2.0307 5.6559 H 0 0 0 0 0 0 1.7685 3.5113 2.1063 N 0 3 0 0 0 0 1.5198 3.5085 3.0900 H 0 0 0 0 0 0 2.6991 3.8788 1.9774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 56 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02126846 > 11_R_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_56_18_14_17 > 18_R_21_16_20_19 > -40.5803 > 9.48446e-05 > 1 > 11_R_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_56_18_14_17 > 18_R_21_16_20_19 $$$$ ZINC02129163 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -5.5228 5.0501 -2.8925 C 0 0 0 0 0 0 -4.9979 5.6734 -1.5943 C 0 0 1 0 0 0 -5.8270 6.1404 -1.0554 H 0 0 0 0 0 0 -4.2744 4.6616 -0.6917 C 0 0 2 0 0 0 -4.8069 3.7083 -0.6584 H 0 0 0 0 0 0 -4.0193 5.1692 0.7155 C 0 0 2 0 0 0 -3.6193 6.1863 0.6425 H 0 0 0 0 0 0 -2.9975 4.1855 1.2034 C 0 0 2 0 0 0 -3.4185 3.1787 1.2696 H 0 0 0 0 0 0 -2.8853 4.7095 2.6222 C 0 0 0 0 0 0 -1.8478 4.6860 3.2744 O 0 0 0 0 0 0 -4.1169 5.1103 3.0035 N 0 0 0 0 0 0 -4.9168 5.2350 1.9252 C 0 0 0 0 0 0 -6.1243 5.4359 1.8693 O 0 0 0 0 0 0 -4.4431 5.6327 4.3299 C 0 0 0 0 0 0 -4.4412 7.1511 4.3532 C 0 0 0 0 0 0 -3.2299 7.8508 4.5245 C 0 0 0 0 0 0 -3.2154 9.2592 4.5136 C 0 0 0 0 0 0 -4.4166 9.9871 4.3255 C 0 0 0 0 0 0 -5.6208 9.2772 4.1504 C 0 0 0 0 0 0 -5.6384 7.8698 4.1647 C 0 0 0 0 0 0 -4.4945 11.3616 4.2946 O 0 0 0 0 0 0 -3.3197 12.1067 4.5804 C 0 0 0 0 0 0 -1.9981 4.2406 0.0468 C 0 0 2 0 0 0 -1.1241 3.0136 -0.0994 C 0 0 0 0 0 0 -1.4993 1.6616 -0.2319 C 0 0 0 0 0 0 -0.4693 0.6977 -0.3399 C 0 0 0 0 0 0 0.8946 1.0842 -0.3124 C 0 0 0 0 0 0 1.2533 2.4423 -0.1726 C 0 0 0 0 0 0 0.2165 3.3827 -0.0664 C 0 0 0 0 0 0 0.3137 4.7676 0.0817 N 0 0 0 0 0 0 -0.9006 5.3180 0.1292 C 0 0 0 0 0 0 -1.1535 6.5145 0.1197 O 0 0 0 0 0 0 2.9032 2.9378 -0.1404 Cl 0 0 0 0 0 0 -4.0253 6.6443 -1.9338 O 0 0 0 0 0 0 -4.7310 4.5971 -3.4898 H 0 0 0 0 0 0 -6.2662 4.2785 -2.6851 H 0 0 0 0 0 0 -6.0137 5.7989 -3.5168 H 0 0 0 0 0 0 -5.4251 5.2654 4.6339 H 0 0 0 0 0 0 -3.7405 5.2598 5.0783 H 0 0 0 0 0 0 -2.3042 7.3110 4.6680 H 0 0 0 0 0 0 -2.2691 9.7594 4.6517 H 0 0 0 0 0 0 -6.5419 9.8236 4.0075 H 0 0 0 0 0 0 -6.5752 7.3488 4.0240 H 0 0 0 0 0 0 -3.5568 13.1705 4.5687 H 0 0 0 0 0 0 -2.9261 11.8681 5.5695 H 0 0 0 0 0 0 -2.5461 11.9336 3.8313 H 0 0 0 0 0 0 -2.5340 1.3474 -0.2415 H 0 0 0 0 0 0 -0.7181 -0.3509 -0.4381 H 0 0 0 0 0 0 1.6698 0.3345 -0.3935 H 0 0 0 0 0 0 1.1971 5.2618 0.1211 H 0 0 0 0 0 0 -4.4656 7.4252 -2.2639 H 0 0 0 0 0 0 -2.8598 4.4911 -1.1435 N 0 3 0 0 0 0 -2.6373 5.4287 -1.4861 H 0 0 0 0 0 0 -2.7362 3.8299 -1.8929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 53 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 35 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC02129163 > 2_S_35_4_1_3 > 4_S_53_2_6_5 > 6_S_13_4_8_7 > 8_S_10_24_6_9 > 24_S_53_32_25_8 > -19.827 > 0.000108855 > 1 > 2_S_35_4_1_3 > 4_S_53_2_6_5 > 6_S_13_4_8_7 > 8_S_10_24_6_9 > 24_S_53_32_25_8 $$$$ ZINC02134732 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 3.8805 -1.4933 3.0285 C 0 0 0 0 0 0 4.4638 -0.9276 1.7288 C 0 0 1 0 0 0 5.0845 -1.6894 1.2489 H 0 0 0 0 0 0 3.3864 -0.4259 0.7557 C 0 0 2 0 0 0 2.5423 -1.1186 0.7125 H 0 0 0 0 0 0 3.9056 -0.1480 -0.6444 C 0 0 2 0 0 0 4.8363 0.4234 -0.5673 H 0 0 0 0 0 0 2.7755 0.6631 -1.2008 C 0 0 2 0 0 0 1.8606 0.0674 -1.2715 H 0 0 0 0 0 0 3.2938 0.8031 -2.6156 C 0 0 0 0 0 0 3.0571 1.7717 -3.3295 O 0 0 0 0 0 0 3.9085 -0.3570 -2.9305 N 0 0 0 0 0 0 4.1311 -1.0789 -1.8098 C 0 0 0 0 0 0 4.5040 -2.2385 -1.6764 O 0 0 0 0 0 0 4.0230 -0.8437 -4.3102 C 0 0 0 0 0 0 3.3926 -2.2117 -4.5543 C 0 0 0 0 0 0 4.1856 -3.2480 -5.0911 C 0 0 0 0 0 0 3.6287 -4.5151 -5.3394 C 0 0 0 0 0 0 2.2730 -4.7516 -5.0533 C 0 0 0 0 0 0 1.4742 -3.7226 -4.5204 C 0 0 0 0 0 0 2.0225 -2.4401 -4.2680 C 0 0 0 0 0 0 1.2857 -1.4004 -3.7361 O 0 0 0 0 0 0 -0.1285 -1.4667 -3.8650 C 0 0 0 0 0 0 2.6033 1.7059 -0.1012 C 0 0 2 0 0 0 1.2367 2.3518 -0.0446 C 0 0 0 0 0 0 -0.0285 1.7415 0.0521 C 0 0 0 0 0 0 -1.1681 2.5770 0.0651 C 0 0 0 0 0 0 -1.0344 3.9846 -0.0191 C 0 0 0 0 0 0 0.2408 4.5850 -0.1230 C 0 0 0 0 0 0 1.3586 3.7345 -0.1349 C 0 0 0 0 0 0 2.7100 4.0710 -0.2386 N 0 0 0 0 0 0 3.4704 2.9731 -0.2057 C 0 0 0 0 0 0 4.6921 2.9399 -0.1486 O 0 0 0 0 0 0 -2.7313 1.8661 0.1870 Cl 0 0 0 0 0 0 5.2436 0.2087 2.0529 O 0 0 0 0 0 0 3.2527 -2.3638 2.8302 H 0 0 0 0 0 0 4.6721 -1.8247 3.7028 H 0 0 0 0 0 0 3.2763 -0.7642 3.5691 H 0 0 0 0 0 0 3.5665 -0.1442 -5.0136 H 0 0 0 0 0 0 5.0822 -0.8750 -4.5683 H 0 0 0 0 0 0 5.2289 -3.0794 -5.3158 H 0 0 0 0 0 0 4.2414 -5.3053 -5.7499 H 0 0 0 0 0 0 1.8449 -5.7254 -5.2436 H 0 0 0 0 0 0 0.4402 -3.9475 -4.3097 H 0 0 0 0 0 0 -0.5606 -0.5037 -3.5934 H 0 0 0 0 0 0 -0.4294 -1.6838 -4.8913 H 0 0 0 0 0 0 -0.5540 -2.2179 -3.1988 H 0 0 0 0 0 0 -0.1505 0.6689 0.1031 H 0 0 0 0 0 0 -1.9203 4.6048 -0.0109 H 0 0 0 0 0 0 0.3393 5.6596 -0.1975 H 0 0 0 0 0 0 3.0540 5.0201 -0.3132 H 0 0 0 0 0 0 6.0630 -0.0797 2.4500 H 0 0 0 0 0 0 2.9516 0.9528 1.1361 N 0 3 0 0 0 0 3.8185 1.3525 1.5014 H 0 0 0 0 0 0 2.2453 0.9833 1.8530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 53 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 35 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC02134732 > 2_S_35_4_1_3 > 4_S_53_2_6_5 > 6_S_13_4_8_7 > 8_S_10_24_6_9 > 24_S_53_32_25_8 > -20.8313 > 8.56926e-05 > 1 > 2_S_35_4_1_3 > 4_S_53_2_6_5 > 6_S_13_4_8_7 > 8_S_10_24_6_9 > 24_S_53_32_25_8 $$$$ ZINC02135809 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.6273 14.5138 2.3814 C 0 0 0 0 0 0 -4.1961 14.0340 2.1124 C 0 0 0 0 0 0 -4.1374 12.5482 1.7262 C 0 0 0 0 0 0 -2.6982 12.0690 1.4557 C 0 0 0 0 0 0 -3.1930 10.2016 -0.1104 C 0 0 0 0 0 0 -1.2473 10.0673 1.4093 C 0 0 0 0 0 0 -1.2771 8.5514 1.5801 C 0 0 0 0 0 0 -2.0711 7.9890 2.6051 C 0 0 0 0 0 0 -2.0915 6.5965 2.7984 C 0 0 0 0 0 0 -1.3404 5.7596 1.9543 C 0 0 0 0 0 0 -0.5701 6.3019 0.9005 C 0 0 0 0 0 0 -0.5267 7.7051 0.7265 C 0 0 0 0 0 0 0.2373 8.2729 -0.2687 O 0 0 0 0 0 0 1.0157 7.5521 -1.1265 C 0 0 0 0 0 0 1.7024 8.1037 -1.9792 O 0 0 0 0 0 0 0.9641 6.0838 -0.9733 C 0 0 0 0 0 0 0.2086 5.4678 -0.0400 C 0 0 0 0 0 0 0.1942 4.0082 0.0083 C 0 0 0 0 0 0 1.3367 3.3309 0.2441 C 0 0 0 0 0 0 1.3865 1.8749 0.2688 C 0 0 0 0 0 0 2.5740 1.1615 0.5281 C 0 0 0 0 0 0 2.5547 -0.2464 0.5393 C 0 0 0 0 0 0 1.3528 -0.9370 0.2915 C 0 0 0 0 0 0 0.1675 -0.2199 0.0326 C 0 0 0 0 0 0 0.1813 1.1896 0.0211 C 0 0 0 0 0 0 -0.9849 1.8755 -0.2333 O 0 0 0 0 0 0 -1.0650 3.2443 -0.2687 C 0 0 0 0 0 0 -2.1300 3.8119 -0.5074 O 0 0 0 0 0 0 4.2515 -1.2721 0.9130 Br 0 0 0 0 0 0 -2.8431 8.7997 3.3906 O 0 0 0 0 0 0 -6.2613 14.3976 1.5015 H 0 0 0 0 0 0 -6.0879 13.9619 3.2017 H 0 0 0 0 0 0 -5.6381 15.5705 2.6531 H 0 0 0 0 0 0 -3.5904 14.2142 3.0022 H 0 0 0 0 0 0 -3.7622 14.6434 1.3178 H 0 0 0 0 0 0 -4.7655 12.3988 0.8476 H 0 0 0 0 0 0 -4.5801 11.9566 2.5296 H 0 0 0 0 0 0 -2.0983 12.3142 2.3342 H 0 0 0 0 0 0 -2.2594 12.6215 0.6224 H 0 0 0 0 0 0 -3.1549 9.1200 -0.2475 H 0 0 0 0 0 0 -4.2419 10.4855 -0.1927 H 0 0 0 0 0 0 -2.6523 10.6605 -0.9398 H 0 0 0 0 0 0 -0.8200 10.4708 2.3288 H 0 0 0 0 0 0 -0.5897 10.3909 0.6017 H 0 0 0 0 0 0 -2.6899 6.1486 3.5801 H 0 0 0 0 0 0 -1.3802 4.6931 2.1208 H 0 0 0 0 0 0 1.5488 5.5064 -1.6757 H 0 0 0 0 0 0 2.2610 3.8608 0.4247 H 0 0 0 0 0 0 3.5021 1.6801 0.7188 H 0 0 0 0 0 0 1.3441 -2.0175 0.3004 H 0 0 0 0 0 0 -0.7530 -0.7529 -0.1583 H 0 0 0 0 0 0 -3.2143 8.3393 4.1376 H 0 0 0 0 0 0 -2.6139 10.6071 1.1975 N 0 3 1 0 0 0 -3.1438 10.1442 1.9325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 53 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 6 53 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02135809 > 53_R_6_4_5_54 > 33.6012 > 5.0583e-05 > 1 > 53_R_6_4_5_54 $$$$ ZINC02142073 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.6257 12.7261 -3.7417 C 0 0 0 0 0 0 10.3138 11.2464 -3.6560 C 0 0 0 0 0 0 9.2233 10.7964 -2.8859 C 0 0 0 0 0 0 8.9314 9.4213 -2.8034 C 0 0 0 0 0 0 9.7264 8.4780 -3.4982 C 0 0 0 0 0 0 10.8255 8.9359 -4.2560 C 0 0 0 0 0 0 11.1166 10.3111 -4.3382 C 0 0 0 0 0 0 9.5095 7.0737 -3.4480 N 0 0 0 0 0 0 8.3999 6.3956 -3.1109 C 0 0 0 0 0 0 7.3297 6.9159 -2.7949 O 0 0 0 0 0 0 8.5227 4.8688 -3.1554 C 0 0 0 0 0 0 7.2165 4.2315 -2.9324 N 0 0 0 0 0 0 6.8040 3.8226 -1.7161 C 0 0 0 0 0 0 7.4766 3.9719 -0.6944 O 0 0 0 0 0 0 5.4912 3.1717 -1.7597 C 0 0 0 0 0 0 4.8469 2.7659 -0.6434 C 0 0 0 0 0 0 3.5543 2.0656 -0.5300 C 0 0 0 0 0 0 2.7397 2.3441 0.5894 C 0 0 0 0 0 0 1.4732 1.7266 0.7515 C 0 0 0 0 0 0 1.0315 0.8183 -0.2350 C 0 0 0 0 0 0 1.8357 0.5347 -1.3541 C 0 0 0 0 0 0 3.0881 1.1547 -1.5032 C 0 0 0 0 0 0 1.1841 -0.7743 -2.7485 Br 0 0 0 0 0 0 -0.1811 0.2008 -0.1175 O 0 0 0 0 0 0 0.6347 1.9597 1.8223 O 0 0 0 0 0 0 1.0490 2.8789 2.8212 C 0 0 0 0 0 0 4.9548 3.0897 -3.4394 S 0 0 0 0 0 0 6.4127 3.8820 -3.9355 C 0 0 0 0 0 0 6.6624 4.0724 -5.1254 O 0 0 0 0 0 0 11.2982 13.0162 -2.9342 H 0 0 0 0 0 0 11.1024 12.9703 -4.6915 H 0 0 0 0 0 0 9.7150 13.3204 -3.6611 H 0 0 0 0 0 0 8.6043 11.5019 -2.3509 H 0 0 0 0 0 0 8.0955 9.1137 -2.1932 H 0 0 0 0 0 0 11.4538 8.2377 -4.7891 H 0 0 0 0 0 0 11.9588 10.6440 -4.9275 H 0 0 0 0 0 0 10.2824 6.5070 -3.7552 H 0 0 0 0 0 0 9.2461 4.5524 -2.4022 H 0 0 0 0 0 0 8.9407 4.5699 -4.1182 H 0 0 0 0 0 0 5.3521 2.9265 0.3007 H 0 0 0 0 0 0 3.1055 3.0483 1.3210 H 0 0 0 0 0 0 3.6862 0.8976 -2.3629 H 0 0 0 0 0 0 -0.3505 -0.3779 -0.8468 H 0 0 0 0 0 0 0.2755 2.9494 3.5859 H 0 0 0 0 0 0 1.9664 2.5496 3.3108 H 0 0 0 0 0 0 1.1954 3.8778 2.4084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02142073 > -25.001 > 7.90108e-05 > 1 $$$$ ZINC02143907 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.5816 -6.7316 -7.9199 C 0 0 0 0 0 0 -7.2793 -6.1864 -7.7697 O 0 0 0 0 0 0 -6.8833 -5.7841 -6.5132 C 0 0 0 0 0 0 -5.5966 -5.2245 -6.3983 C 0 0 0 0 0 0 -5.1057 -4.7846 -5.1544 C 0 0 0 0 0 0 -5.9065 -4.8924 -3.9933 C 0 0 0 0 0 0 -7.1909 -5.4645 -4.1022 C 0 0 0 0 0 0 -7.6797 -5.9029 -5.3483 C 0 0 0 0 0 0 -5.4756 -4.4928 -2.6989 N 0 0 0 0 0 0 -4.5073 -3.6263 -2.3579 C 0 0 0 0 0 0 -3.8216 -2.9934 -3.1607 O 0 0 0 0 0 0 -4.2929 -3.4344 -0.8530 C 0 0 0 0 0 0 -3.3924 -2.3012 -0.5938 N 0 0 0 0 0 0 -3.8460 -1.0479 -0.3932 C 0 0 0 0 0 0 -5.0423 -0.7562 -0.4345 O 0 0 0 0 0 0 -2.7654 -0.1025 -0.0979 C 0 0 0 0 0 0 -2.9793 1.2223 0.0579 C 0 0 0 0 0 0 -1.9989 2.2698 0.4031 C 0 0 0 0 0 0 -0.9356 2.0277 1.3048 C 0 0 0 0 0 0 0.0102 3.0384 1.6057 C 0 0 0 0 0 0 -0.1245 4.2981 0.9941 C 0 0 0 0 0 0 -1.1759 4.5546 0.0982 C 0 0 0 0 0 0 -2.1094 3.5451 -0.1990 C 0 0 0 0 0 0 -3.5972 3.9467 -1.5088 Br 0 0 0 0 0 0 0.7859 5.2665 1.2881 O 0 0 0 0 0 0 1.0732 2.8849 2.4714 O 0 0 0 0 0 0 1.2716 1.6115 3.0689 C 0 0 0 0 0 0 -1.2381 -0.9852 -0.0425 S 0 0 0 0 0 0 -2.0846 -2.4554 -0.3909 C 0 0 0 0 0 0 -1.4974 -3.5366 -0.4137 O 0 0 0 0 0 0 -9.3503 -6.0136 -7.6308 H 0 0 0 0 0 0 -8.7461 -6.9862 -8.9669 H 0 0 0 0 0 0 -8.7008 -7.6453 -7.3361 H 0 0 0 0 0 0 -4.9759 -5.1328 -7.2774 H 0 0 0 0 0 0 -4.1077 -4.3744 -5.1161 H 0 0 0 0 0 0 -7.8209 -5.5665 -3.2310 H 0 0 0 0 0 0 -8.6707 -6.3277 -5.3837 H 0 0 0 0 0 0 -6.0031 -4.8715 -1.9298 H 0 0 0 0 0 0 -3.8906 -4.3597 -0.4372 H 0 0 0 0 0 0 -5.2572 -3.2802 -0.3661 H 0 0 0 0 0 0 -4.0004 1.5717 -0.0287 H 0 0 0 0 0 0 -0.8682 1.0638 1.7807 H 0 0 0 0 0 0 -1.2667 5.5251 -0.3665 H 0 0 0 0 0 0 1.4190 4.9209 1.9037 H 0 0 0 0 0 0 0.4304 1.3347 3.7058 H 0 0 0 0 0 0 1.4264 0.8366 2.3167 H 0 0 0 0 0 0 2.1623 1.6429 3.6965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02143907 > -32.2407 > 0.000102081 > 1 $$$$ ZINC02143935 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.0049 -2.5468 -4.4151 C 0 0 0 0 0 0 -5.7613 -3.8184 -4.7649 C 0 0 0 0 0 0 -6.2217 -3.9884 -6.0870 C 0 0 0 0 0 0 -6.9498 -5.1364 -6.4466 C 0 0 0 0 0 0 -7.2267 -6.1236 -5.4845 C 0 0 0 0 0 0 -6.7697 -5.9732 -4.1591 C 0 0 0 0 0 0 -6.0202 -4.8263 -3.7984 C 0 0 0 0 0 0 -5.6077 -4.6802 -2.4508 N 0 0 0 0 0 0 -4.3419 -4.7005 -2.0105 C 0 0 0 0 0 0 -3.3627 -4.8172 -2.7481 O 0 0 0 0 0 0 -4.1553 -4.5639 -0.4969 C 0 0 0 0 0 0 -2.7420 -4.3252 -0.1710 N 0 0 0 0 0 0 -2.2150 -3.0862 -0.1082 C 0 0 0 0 0 0 -2.8713 -2.0687 -0.3377 O 0 0 0 0 0 0 -0.8023 -3.0989 0.2821 C 0 0 0 0 0 0 -0.0506 -1.9775 0.3313 C 0 0 0 0 0 0 1.3581 -1.8416 0.7490 C 0 0 0 0 0 0 1.9017 -2.6153 1.8016 C 0 0 0 0 0 0 3.2629 -2.4882 2.1726 C 0 0 0 0 0 0 4.0734 -1.5724 1.4775 C 0 0 0 0 0 0 3.5480 -0.7956 0.4313 C 0 0 0 0 0 0 2.1963 -0.9296 0.0656 C 0 0 0 0 0 0 1.4818 0.1912 -1.4589 Br 0 0 0 0 0 0 5.3803 -1.4527 1.8391 O 0 0 0 0 0 0 3.8697 -3.2028 3.1846 O 0 0 0 0 0 0 3.0964 -4.1737 3.8755 C 0 0 0 0 0 0 -0.3156 -4.7658 0.5984 S 0 0 0 0 0 0 -1.9192 -5.2981 0.2177 C 0 0 0 0 0 0 -2.2415 -6.4799 0.3355 O 0 0 0 0 0 0 -7.0728 -7.0610 -3.1429 C 0 0 0 0 0 0 -3.9342 -2.7471 -4.3689 H 0 0 0 0 0 0 -5.1696 -1.7698 -5.1614 H 0 0 0 0 0 0 -5.3238 -2.1511 -3.4510 H 0 0 0 0 0 0 -6.0204 -3.2342 -6.8337 H 0 0 0 0 0 0 -7.2980 -5.2583 -7.4620 H 0 0 0 0 0 0 -7.7885 -6.9998 -5.7733 H 0 0 0 0 0 0 -6.3379 -4.6780 -1.7586 H 0 0 0 0 0 0 -4.5271 -5.4700 -0.0159 H 0 0 0 0 0 0 -4.7782 -3.7476 -0.1272 H 0 0 0 0 0 0 -0.5393 -1.0437 0.0838 H 0 0 0 0 0 0 1.2552 -3.2909 2.3362 H 0 0 0 0 0 0 4.1815 -0.0981 -0.0961 H 0 0 0 0 0 0 5.5600 -2.0478 2.5553 H 0 0 0 0 0 0 2.2602 -3.7143 4.4043 H 0 0 0 0 0 0 2.7186 -4.9404 3.1974 H 0 0 0 0 0 0 3.7213 -4.6704 4.6177 H 0 0 0 0 0 0 -7.7032 -6.6724 -2.3434 H 0 0 0 0 0 0 -7.5913 -7.9027 -3.6024 H 0 0 0 0 0 0 -6.1475 -7.4386 -2.7062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02143935 > -35.8608 > 7.52568e-05 > 1 $$$$ ZINC02146148 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.1182 1.0151 1.2656 C 0 0 0 0 0 0 0.9222 2.1652 0.2993 C 0 0 0 0 0 0 1.2520 2.0105 -1.0622 C 0 0 0 0 0 0 1.0583 3.0774 -1.9599 C 0 0 0 0 0 0 0.5372 4.3020 -1.4989 C 0 0 0 0 0 0 0.2072 4.4698 -0.1354 C 0 0 0 0 0 0 0.3987 3.3922 0.7572 C 0 0 0 0 0 0 -0.3293 5.7364 0.3660 C 0 0 0 0 0 0 -1.2931 5.8087 1.2964 N 0 0 0 0 0 0 -1.5318 7.1583 1.5303 N 0 0 0 0 0 0 -0.6905 7.8199 0.7353 C 0 0 0 0 0 0 0.0576 6.9773 0.0119 N 0 0 0 0 0 0 1.0826 7.3464 -0.8923 N 0 0 0 0 0 0 -0.5313 9.5724 0.6182 S 0 0 0 0 0 0 -1.6417 10.0439 1.9908 C 0 0 0 0 0 0 -1.7560 11.5504 2.2191 C 0 0 0 0 0 0 -2.1133 11.9657 3.3183 O 0 0 0 0 0 0 -1.4477 12.3355 1.1727 N 0 0 0 0 0 0 -1.4278 13.7538 1.0776 C 0 0 0 0 0 0 -2.2931 14.5563 1.8617 C 0 0 0 0 0 0 -2.2932 15.9562 1.7283 C 0 0 0 0 0 0 -1.4383 16.5706 0.8001 C 0 0 0 0 0 0 -0.5840 15.7850 0.0081 C 0 0 0 0 0 0 -0.5627 14.3768 0.1343 C 0 0 0 0 0 0 0.3982 13.5800 -0.7549 C 0 0 0 0 0 0 -0.0284 13.6463 -2.2289 C 0 0 0 0 0 0 1.8566 14.0299 -0.5684 C 0 0 0 0 0 0 -1.4409 18.5789 0.5950 Br 0 0 0 0 0 0 1.9466 0.3789 0.9528 H 0 0 0 0 0 0 1.3367 1.3818 2.2691 H 0 0 0 0 0 0 0.2152 0.4059 1.3123 H 0 0 0 0 0 0 1.6483 1.0724 -1.4244 H 0 0 0 0 0 0 1.3052 2.9543 -3.0046 H 0 0 0 0 0 0 0.3818 5.1092 -2.1997 H 0 0 0 0 0 0 0.1374 3.5132 1.7995 H 0 0 0 0 0 0 1.1658 8.3527 -0.8395 H 0 0 0 0 0 0 1.9433 6.9530 -0.5383 H 0 0 0 0 0 0 -2.6419 9.6528 1.8012 H 0 0 0 0 0 0 -1.2874 9.5799 2.9123 H 0 0 0 0 0 0 -1.0910 11.8291 0.3765 H 0 0 0 0 0 0 -2.9774 14.1140 2.5705 H 0 0 0 0 0 0 -2.9542 16.5590 2.3331 H 0 0 0 0 0 0 0.0585 16.2803 -0.7039 H 0 0 0 0 0 0 0.3821 12.5289 -0.4732 H 0 0 0 0 0 0 -0.0022 14.6671 -2.6112 H 0 0 0 0 0 0 0.6276 13.0428 -2.8569 H 0 0 0 0 0 0 -1.0442 13.2712 -2.3592 H 0 0 0 0 0 0 2.0134 15.0627 -0.8795 H 0 0 0 0 0 0 2.1578 13.9494 0.4768 H 0 0 0 0 0 0 2.5359 13.4085 -1.1526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02146148 > 14.0491 > 0.000130877 > 1 $$$$ ZINC02194657 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.6112 -3.3272 0.6225 C 0 0 0 0 0 0 8.5019 -2.2742 0.6142 C 0 0 0 0 0 0 7.2626 -2.9359 0.4127 O 0 0 0 0 0 0 6.1082 -2.1819 0.3646 C 0 0 0 0 0 0 6.0844 -0.7733 0.5118 C 0 0 0 0 0 0 4.8690 -0.0679 0.4523 C 0 0 0 0 0 0 3.6544 -0.7554 0.2450 C 0 0 0 0 0 0 3.6763 -2.1578 0.0978 C 0 0 0 0 0 0 4.8957 -2.8787 0.1556 C 0 0 0 0 0 0 4.9793 -4.2494 0.0186 O 0 0 0 0 0 0 3.7882 -4.9847 -0.2152 C 0 0 0 0 0 0 2.3673 -0.0464 0.1801 C 0 0 0 0 0 0 2.2786 1.2368 0.2859 N 0 0 0 0 0 0 1.0359 1.8269 0.2209 N 0 0 0 0 0 0 0.4600 2.2068 1.4083 C 0 0 0 0 0 0 0.9157 1.9901 2.5355 O 0 0 0 0 0 0 -0.8164 2.9061 1.2641 C 0 0 0 0 0 0 -1.3791 3.1678 0.0737 C 0 0 0 0 0 0 -2.6131 3.8586 0.2763 C 0 0 0 0 0 0 -3.6349 4.3897 -0.5410 C 0 0 0 0 0 0 -4.7522 5.0309 0.0288 C 0 0 0 0 0 0 -4.8702 5.1541 1.4272 C 0 0 0 0 0 0 -3.8679 4.6348 2.2700 C 0 0 0 0 0 0 -2.7536 3.9951 1.7001 C 0 0 0 0 0 0 -1.6313 3.3974 2.2647 N 0 0 0 0 0 0 -1.3876 3.3073 3.2415 H 0 0 0 0 0 0 -6.1940 5.7776 -1.1690 Br 0 0 0 0 0 0 -0.7029 2.7457 -1.0850 N 0 0 0 0 0 0 -1.0989 2.9341 -1.9940 H 0 0 0 0 0 0 0.4848 2.0906 -1.0266 C 0 0 0 0 0 0 1.0142 1.7441 -2.0816 O 0 0 0 0 0 0 10.5873 -2.8670 0.7748 H 0 0 0 0 0 0 9.4524 -4.0528 1.4205 H 0 0 0 0 0 0 9.6385 -3.8704 -0.3223 H 0 0 0 0 0 0 8.6851 -1.5553 -0.1859 H 0 0 0 0 0 0 8.4981 -1.7385 1.5647 H 0 0 0 0 0 0 6.9877 -0.2061 0.6723 H 0 0 0 0 0 0 4.8784 1.0067 0.5679 H 0 0 0 0 0 0 2.7405 -2.6702 -0.0608 H 0 0 0 0 0 0 3.3039 -4.6758 -1.1425 H 0 0 0 0 0 0 4.0331 -6.0426 -0.3090 H 0 0 0 0 0 0 3.0868 -4.8818 0.6137 H 0 0 0 0 0 0 1.4640 -0.6415 0.0351 H 0 0 0 0 0 0 -3.5620 4.3055 -1.6137 H 0 0 0 0 0 0 -5.7344 5.6495 1.8469 H 0 0 0 0 0 0 -3.9593 4.7301 3.3415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC02194657 > 22.5401 > 9.36078e-05 > 1 $$$$ ZINC02196169 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.3146 6.7132 -0.6112 C 0 0 0 0 0 0 -2.9222 5.6951 -1.5693 C 0 0 0 0 0 0 -3.4280 6.0757 -2.7539 C 0 0 0 0 0 0 -3.9894 5.0946 -3.6472 C 0 0 0 0 0 0 -4.0367 3.7899 -3.2906 C 0 0 0 0 0 0 -3.4414 3.3448 -2.0160 C 0 0 0 0 0 0 -3.4061 2.1537 -1.6971 O 0 0 0 0 0 0 -2.9312 4.3205 -1.1956 N 0 0 0 0 0 0 -2.2850 3.8885 0.0654 C 0 0 0 0 0 0 -0.9506 3.1735 -0.1277 C 0 0 0 0 0 0 -0.6772 1.9883 0.5808 C 0 0 0 0 0 0 0.5509 1.3258 0.4055 C 0 0 0 0 0 0 1.5297 1.8406 -0.4806 C 0 0 0 0 0 0 1.2635 3.0337 -1.1913 C 0 0 0 0 0 0 0.0226 3.6931 -1.0070 C 0 0 0 0 0 0 2.2512 3.4921 -2.0391 O 0 0 0 0 0 0 2.0053 4.6674 -2.7953 C 0 0 0 0 0 0 2.7530 1.2406 -0.6986 O 0 0 0 0 0 0 3.0346 0.0179 -0.0356 C 0 0 0 0 0 0 -4.6565 2.7364 -4.2079 C 0 0 2 0 0 0 -3.8976 1.9695 -4.3732 H 0 0 0 0 0 0 -4.9661 3.3265 -5.5724 C 0 0 0 0 0 0 -4.8621 4.6496 -5.8233 C 0 0 0 0 0 0 -4.4580 5.5410 -4.8610 O 0 0 0 0 0 0 -5.1354 5.2731 -7.0257 N 0 0 0 0 0 0 -5.3589 2.3989 -6.5855 C 0 0 0 0 0 0 -5.6648 1.6777 -7.4388 N 0 0 0 0 0 0 -5.8916 2.0781 -3.6003 C 0 0 0 0 0 0 -7.0598 2.8366 -3.3641 C 0 0 0 0 0 0 -8.1990 2.2281 -2.8024 C 0 0 0 0 0 0 -8.1753 0.8595 -2.4712 C 0 0 0 0 0 0 -7.0127 0.0995 -2.7002 C 0 0 0 0 0 0 -5.8746 0.7068 -3.2645 C 0 0 0 0 0 0 -6.9831 -1.5748 -2.2880 Cl 0 0 0 0 0 0 -1.2860 6.4589 -0.3529 H 0 0 0 0 0 0 -2.2908 7.7062 -1.0617 H 0 0 0 0 0 0 -2.9057 6.7887 0.3023 H 0 0 0 0 0 0 -3.4210 7.1160 -3.0481 H 0 0 0 0 0 0 -2.9707 3.2105 0.5777 H 0 0 0 0 0 0 -2.1405 4.6856 0.7898 H 0 0 0 0 0 0 -1.4117 1.5726 1.2556 H 0 0 0 0 0 0 0.7168 0.4178 0.9635 H 0 0 0 0 0 0 -0.2003 4.6053 -1.5363 H 0 0 0 0 0 0 1.1453 4.5449 -3.4550 H 0 0 0 0 0 0 1.8476 5.5316 -2.1487 H 0 0 0 0 0 0 2.8724 4.8786 -3.4210 H 0 0 0 0 0 0 2.3180 -0.7581 -0.3082 H 0 0 0 0 0 0 4.0244 -0.3301 -0.3307 H 0 0 0 0 0 0 3.0395 0.1440 1.0478 H 0 0 0 0 0 0 -5.4500 4.7769 -7.8505 H 0 0 0 0 0 0 -5.0352 6.2735 -7.1316 H 0 0 0 0 0 0 -7.0868 3.8885 -3.6131 H 0 0 0 0 0 0 -9.0917 2.8100 -2.6248 H 0 0 0 0 0 0 -9.0468 0.3897 -2.0396 H 0 0 0 0 0 0 -4.9857 0.1137 -3.4252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 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 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 M END > ZINC02196169 > 20_S_5_22_28_21 > 62.4635 > 8.60051e-05 > 1 > 20_S_5_22_28_21 $$$$ ZINC02196170 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.9685 5.2297 2.0556 C 0 0 0 0 0 0 2.6798 3.9604 1.2650 C 0 0 0 0 0 0 1.6087 3.1907 1.5324 C 0 0 0 0 0 0 1.3975 1.9773 0.7774 C 0 0 0 0 0 0 2.3488 1.5390 -0.0794 C 0 0 0 0 0 0 3.6251 2.2625 -0.1918 C 0 0 0 0 0 0 4.6288 1.7612 -0.7060 O 0 0 0 0 0 0 3.6301 3.5415 0.2935 N 0 0 0 0 0 0 4.5664 4.5186 -0.3072 C 0 0 0 0 0 0 4.4704 4.5936 -1.8299 C 0 0 0 0 0 0 3.3701 5.2370 -2.4278 C 0 0 0 0 0 0 3.2437 5.2690 -3.8284 C 0 0 0 0 0 0 4.2100 4.6432 -4.6547 C 0 0 0 0 0 0 5.3078 3.9815 -4.0582 C 0 0 0 0 0 0 5.4405 3.9794 -2.6475 C 0 0 0 0 0 0 6.2039 3.3603 -4.9027 O 0 0 0 0 0 0 7.0921 2.4059 -4.3417 C 0 0 0 0 0 0 4.1367 4.6191 -6.0324 O 0 0 0 0 0 0 3.0874 5.3336 -6.6664 C 0 0 0 0 0 0 2.1198 0.3409 -0.9948 C 0 0 1 0 0 0 2.9064 -0.3840 -0.7791 H 0 0 0 0 0 0 0.8032 -0.3405 -0.6652 C 0 0 0 0 0 0 -0.0590 0.1605 0.2476 C 0 0 0 0 0 0 0.1967 1.3243 0.9313 O 0 0 0 0 0 0 -1.2723 -0.3942 0.6072 N 0 0 0 0 0 0 0.5398 -1.5639 -1.3544 C 0 0 0 0 0 0 0.3004 -2.5697 -1.8769 N 0 0 0 0 0 0 2.2097 0.7366 -2.4665 C 0 0 0 0 0 0 3.2701 0.2667 -3.2712 C 0 0 0 0 0 0 3.3896 0.6963 -4.6074 C 0 0 0 0 0 0 2.4488 1.5940 -5.1476 C 0 0 0 0 0 0 1.3860 2.0609 -4.3522 C 0 0 0 0 0 0 1.2653 1.6315 -3.0173 C 0 0 0 0 0 0 0.2383 3.1722 -5.0021 Cl 0 0 0 0 0 0 2.6058 6.1074 1.5192 H 0 0 0 0 0 0 2.4649 5.2010 3.0227 H 0 0 0 0 0 0 4.0329 5.3505 2.2606 H 0 0 0 0 0 0 0.8994 3.4755 2.2970 H 0 0 0 0 0 0 4.4210 5.5349 0.0516 H 0 0 0 0 0 0 5.5826 4.2462 -0.0181 H 0 0 0 0 0 0 2.6114 5.7015 -1.8145 H 0 0 0 0 0 0 2.3828 5.7663 -4.2469 H 0 0 0 0 0 0 6.2662 3.4757 -2.1695 H 0 0 0 0 0 0 6.5572 1.6565 -3.7555 H 0 0 0 0 0 0 7.6137 1.8856 -5.1447 H 0 0 0 0 0 0 7.8458 2.8850 -3.7159 H 0 0 0 0 0 0 3.1166 6.3942 -6.4137 H 0 0 0 0 0 0 3.1988 5.2494 -7.7473 H 0 0 0 0 0 0 2.1112 4.9254 -6.4048 H 0 0 0 0 0 0 -1.8732 0.0572 1.2834 H 0 0 0 0 0 0 -1.6443 -1.2377 0.1884 H 0 0 0 0 0 0 4.0156 -0.3996 -2.8602 H 0 0 0 0 0 0 4.2144 0.3534 -5.2149 H 0 0 0 0 0 0 2.5530 1.9380 -6.1662 H 0 0 0 0 0 0 0.4551 2.0120 -2.4125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 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 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 M END > ZINC02196170 > 20_R_5_22_28_21 > 59.5738 > 8.31231e-05 > 1 > 20_R_5_22_28_21 $$$$ ZINC02196953 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.1604 -3.4883 -4.8894 C 0 0 0 0 0 0 -1.3146 -3.3417 -3.6299 C 0 0 0 0 0 0 -1.8358 -3.5870 -2.4167 C 0 0 0 0 0 0 -1.0284 -3.4163 -1.2360 C 0 0 0 0 0 0 0.2380 -2.9486 -1.3327 C 0 0 0 0 0 0 0.8314 -2.6798 -2.6573 C 0 0 0 0 0 0 1.9836 -2.2567 -2.7782 O 0 0 0 0 0 0 0.0387 -2.9145 -3.7542 N 0 0 0 0 0 0 0.6646 -2.8030 -5.0928 C 0 0 0 0 0 0 1.7021 -3.8845 -5.3756 C 0 0 0 0 0 0 1.2932 -5.2132 -5.5967 C 0 0 0 0 0 0 2.2473 -6.2133 -5.8565 C 0 0 0 0 0 0 3.6295 -5.9019 -5.8885 C 0 0 0 0 0 0 4.0465 -4.5717 -5.6513 C 0 0 0 0 0 0 3.0756 -3.5691 -5.4059 C 0 0 0 0 0 0 5.4032 -4.3235 -5.6769 O 0 0 0 0 0 0 5.8648 -3.0724 -5.1898 C 0 0 0 0 0 0 4.6164 -6.8346 -6.1336 O 0 0 0 0 0 0 4.2344 -8.1823 -6.3595 C 0 0 0 0 0 0 1.1104 -2.7461 -0.0919 C 0 0 2 0 0 0 1.9705 -3.3980 -0.2364 H 0 0 0 0 0 0 0.4103 -3.2640 1.1523 C 0 0 0 0 0 0 -0.8606 -3.7204 1.1259 C 0 0 0 0 0 0 -1.5995 -3.7483 -0.0299 O 0 0 0 0 0 0 -1.5739 -4.1996 2.2080 N 0 0 0 0 0 0 1.1755 -3.2559 2.3594 C 0 0 0 0 0 0 1.7546 -3.2723 3.3626 N 0 0 0 0 0 0 1.5704 -1.2980 0.1010 C 0 0 0 0 0 0 0.5955 -0.2749 0.1505 C 0 0 0 0 0 0 0.9735 1.0696 0.3254 C 0 0 0 0 0 0 2.3333 1.4049 0.4555 C 0 0 0 0 0 0 3.3110 0.3935 0.4136 C 0 0 0 0 0 0 2.9401 -0.9541 0.2394 C 0 0 0 0 0 0 4.1895 -2.1481 0.2159 Cl 0 0 0 0 0 0 -3.1830 -3.7748 -4.6406 H 0 0 0 0 0 0 -2.2195 -2.5455 -5.4346 H 0 0 0 0 0 0 -1.7645 -4.2610 -5.5484 H 0 0 0 0 0 0 -2.8644 -3.9027 -2.3118 H 0 0 0 0 0 0 -0.0367 -2.7957 -5.9223 H 0 0 0 0 0 0 1.1455 -1.8255 -5.1638 H 0 0 0 0 0 0 0.2457 -5.4742 -5.5705 H 0 0 0 0 0 0 1.8922 -7.2175 -6.0257 H 0 0 0 0 0 0 3.3687 -2.5475 -5.2195 H 0 0 0 0 0 0 5.5062 -2.8788 -4.1774 H 0 0 0 0 0 0 6.9541 -3.0797 -5.1573 H 0 0 0 0 0 0 5.5609 -2.2547 -5.8443 H 0 0 0 0 0 0 3.7178 -8.6006 -5.4947 H 0 0 0 0 0 0 3.6000 -8.2744 -7.2420 H 0 0 0 0 0 0 5.1270 -8.7835 -6.5319 H 0 0 0 0 0 0 -1.1902 -4.2604 3.1432 H 0 0 0 0 0 0 -2.5232 -4.5312 2.1042 H 0 0 0 0 0 0 -0.4528 -0.5195 0.0547 H 0 0 0 0 0 0 0.2203 1.8438 0.3609 H 0 0 0 0 0 0 2.6279 2.4355 0.5907 H 0 0 0 0 0 0 4.3552 0.6490 0.5184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 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 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 M END > ZINC02196953 > 20_S_28_5_22_21 > 64.3878 > 0.000114134 > 1 > 20_S_28_5_22_21 $$$$ ZINC02196955 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.2323 6.6120 0.0168 C 0 0 0 0 0 0 -3.4932 5.6055 -1.0962 C 0 0 0 0 0 0 -4.0896 5.9680 -2.2455 C 0 0 0 0 0 0 -4.3587 4.9728 -3.2561 C 0 0 0 0 0 0 -4.1408 3.6623 -2.9966 C 0 0 0 0 0 0 -3.6715 3.2456 -1.6632 C 0 0 0 0 0 0 -3.6956 2.0705 -1.2900 O 0 0 0 0 0 0 -3.1796 4.2392 -0.8590 N 0 0 0 0 0 0 -2.2004 3.8720 0.1904 C 0 0 0 0 0 0 -1.0235 3.0560 -0.3383 C 0 0 0 0 0 0 -0.8056 1.7364 0.0998 C 0 0 0 0 0 0 0.2388 0.9740 -0.4536 C 0 0 0 0 0 0 1.0831 1.5210 -1.4521 C 0 0 0 0 0 0 0.8806 2.8534 -1.8798 C 0 0 0 0 0 0 -0.1736 3.6131 -1.3152 C 0 0 0 0 0 0 1.7290 3.3354 -2.8558 O 0 0 0 0 0 0 1.5116 4.6455 -3.3556 C 0 0 0 0 0 0 2.1095 0.8199 -2.0508 O 0 0 0 0 0 0 2.2264 -0.5670 -1.7748 C 0 0 0 0 0 0 -4.3427 2.5861 -4.0632 C 0 0 1 0 0 0 -5.1580 1.9712 -3.6858 H 0 0 0 0 0 0 -4.8544 3.1963 -5.3566 C 0 0 0 0 0 0 -5.0644 4.5242 -5.4934 C 0 0 0 0 0 0 -4.8111 5.4127 -4.4778 O 0 0 0 0 0 0 -5.5339 5.1577 -6.6282 N 0 0 0 0 0 0 -5.1262 2.2858 -6.4244 C 0 0 0 0 0 0 -5.3677 1.5910 -7.3195 N 0 0 0 0 0 0 -3.1013 1.7160 -4.2928 C 0 0 0 0 0 0 -1.8625 2.3485 -4.5496 C 0 0 0 0 0 0 -0.6904 1.5891 -4.7221 C 0 0 0 0 0 0 -0.7452 0.1862 -4.6485 C 0 0 0 0 0 0 -1.9756 -0.4545 -4.4120 C 0 0 0 0 0 0 -3.1525 0.2992 -4.2350 C 0 0 0 0 0 0 -4.6322 -0.5498 -3.9568 Cl 0 0 0 0 0 0 -2.2006 6.9643 -0.0162 H 0 0 0 0 0 0 -3.8822 7.4813 -0.0923 H 0 0 0 0 0 0 -3.4359 6.1921 1.0027 H 0 0 0 0 0 0 -4.3692 6.9973 -2.4225 H 0 0 0 0 0 0 -2.7232 3.3060 0.9629 H 0 0 0 0 0 0 -1.7597 4.7275 0.6963 H 0 0 0 0 0 0 -1.4583 1.2895 0.8360 H 0 0 0 0 0 0 0.3623 -0.0384 -0.1030 H 0 0 0 0 0 0 -0.3627 4.6262 -1.6332 H 0 0 0 0 0 0 0.5226 4.7411 -3.8059 H 0 0 0 0 0 0 1.6292 5.3954 -2.5725 H 0 0 0 0 0 0 2.2479 4.8601 -4.1301 H 0 0 0 0 0 0 1.3093 -1.1024 -2.0252 H 0 0 0 0 0 0 3.0288 -0.9869 -2.3812 H 0 0 0 0 0 0 2.4771 -0.7448 -0.7284 H 0 0 0 0 0 0 -5.7758 4.6649 -7.4792 H 0 0 0 0 0 0 -5.6693 6.1592 -6.6513 H 0 0 0 0 0 0 -1.8007 3.4259 -4.5983 H 0 0 0 0 0 0 0.2567 2.0815 -4.8942 H 0 0 0 0 0 0 0.1565 -0.3959 -4.7706 H 0 0 0 0 0 0 -2.0198 -1.5322 -4.3607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 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 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 M END > ZINC02196955 > 20_R_28_5_22_21 > 61.973 > 5.91357e-05 > 1 > 20_R_28_5_22_21 $$$$ ZINC02199003 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.1253 4.4371 -0.7683 C 0 0 0 0 0 0 0.8579 3.6505 -0.4532 C 0 0 0 0 0 0 -0.3313 4.2651 -0.3550 C 0 0 0 0 0 0 -1.5181 3.5006 -0.0709 C 0 0 0 0 0 0 -1.4468 2.1604 0.1127 C 0 0 0 0 0 0 -0.1485 1.4652 -0.0159 C 0 0 0 0 0 0 -0.0518 0.2411 0.0995 O 0 0 0 0 0 0 0.9531 2.2413 -0.2788 N 0 0 0 0 0 0 2.2745 1.5837 -0.4182 C 0 0 0 0 0 0 2.6539 1.2008 -1.8482 C 0 0 0 0 0 0 3.8880 1.6248 -2.3784 C 0 0 0 0 0 0 4.2523 1.2853 -3.6937 C 0 0 0 0 0 0 3.3905 0.5050 -4.5033 C 0 0 0 0 0 0 2.1570 0.0609 -3.9742 C 0 0 0 0 0 0 1.8001 0.4119 -2.6485 C 0 0 0 0 0 0 1.3587 -0.7040 -4.8003 O 0 0 0 0 0 0 0.1444 -1.2238 -4.2791 C 0 0 0 0 0 0 3.6855 0.1386 -5.8005 O 0 0 0 0 0 0 4.9196 0.5603 -6.3598 C 0 0 0 0 0 0 -2.7116 1.3364 0.3868 C 0 0 2 0 0 0 -2.8666 0.8271 -0.5606 H 0 0 0 0 0 0 -3.9387 2.2254 0.5089 C 0 0 0 0 0 0 -3.8794 3.5579 0.3021 C 0 0 0 0 0 0 -2.7034 4.1952 -0.0018 O 0 0 0 0 0 0 -4.9405 4.4399 0.3769 N 0 0 0 0 0 0 -5.1672 1.5783 0.8474 C 0 0 0 0 0 0 -6.1765 1.0838 1.1276 N 0 0 0 0 0 0 -2.6205 0.2837 1.5085 C 0 0 0 0 0 0 -2.3243 0.6734 2.8431 C 0 0 0 0 0 0 -2.2369 -0.2899 3.8660 C 0 0 0 0 0 0 -2.4437 -1.6503 3.5827 C 0 0 0 0 0 0 -2.7428 -2.0481 2.2688 C 0 0 0 0 0 0 -2.8337 -1.0961 1.2354 C 0 0 0 0 0 0 -3.2191 -1.6750 -0.3486 Cl 0 0 0 0 0 0 -2.0674 2.3277 3.2760 Cl 0 0 0 0 0 0 2.6496 4.0261 -1.6302 H 0 0 0 0 0 0 1.8867 5.4726 -1.0139 H 0 0 0 0 0 0 2.7990 4.4570 0.0887 H 0 0 0 0 0 0 -0.4117 5.3345 -0.4911 H 0 0 0 0 0 0 3.0567 2.1970 0.0258 H 0 0 0 0 0 0 2.3234 0.6715 0.1791 H 0 0 0 0 0 0 4.5636 2.2207 -1.7820 H 0 0 0 0 0 0 5.2037 1.6373 -4.0602 H 0 0 0 0 0 0 0.8690 0.0688 -2.2305 H 0 0 0 0 0 0 -0.3459 -1.8255 -5.0442 H 0 0 0 0 0 0 0.3224 -1.8690 -3.4176 H 0 0 0 0 0 0 -0.5436 -0.4254 -3.9979 H 0 0 0 0 0 0 4.9955 0.1883 -7.3814 H 0 0 0 0 0 0 4.9884 1.6481 -6.3995 H 0 0 0 0 0 0 5.7674 0.1622 -5.8007 H 0 0 0 0 0 0 -4.7990 5.4336 0.2563 H 0 0 0 0 0 0 -5.8757 4.1632 0.6480 H 0 0 0 0 0 0 -2.0110 0.0204 4.8760 H 0 0 0 0 0 0 -2.3763 -2.3864 4.3705 H 0 0 0 0 0 0 -2.9061 -3.0930 2.0472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 24 1 0 0 0 4 5 2 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 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 M END > ZINC02199003 > 20_S_28_5_22_21 > 63.313 > 7.86247e-05 > 1 > 20_S_28_5_22_21 $$$$ ZINC02199004 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.1712 6.4693 -2.1590 C 0 0 0 0 0 0 -0.3839 5.2480 -1.4340 C 0 0 0 0 0 0 0.4207 4.2435 -1.0529 C 0 0 0 0 0 0 -0.1282 3.0948 -0.3796 C 0 0 0 0 0 0 -1.4561 3.0154 -0.1239 C 0 0 0 0 0 0 -2.3612 4.0933 -0.5755 C 0 0 0 0 0 0 -3.5828 4.0254 -0.4203 O 0 0 0 0 0 0 -1.7830 5.1797 -1.1834 N 0 0 0 0 0 0 -2.6488 6.3010 -1.6176 C 0 0 0 0 0 0 -3.1150 6.2316 -3.0710 C 0 0 0 0 0 0 -3.6947 5.0618 -3.6026 C 0 0 0 0 0 0 -4.1164 5.0236 -4.9434 C 0 0 0 0 0 0 -3.9697 6.1573 -5.7799 C 0 0 0 0 0 0 -3.3983 7.3379 -5.2526 C 0 0 0 0 0 0 -2.9801 7.3660 -3.8984 C 0 0 0 0 0 0 -3.2813 8.4129 -6.1100 O 0 0 0 0 0 0 -2.7140 9.6166 -5.6172 C 0 0 0 0 0 0 -4.3593 6.1852 -7.1033 O 0 0 0 0 0 0 -4.9524 5.0217 -7.6589 C 0 0 0 0 0 0 -2.0497 1.7887 0.5805 C 0 0 1 0 0 0 -2.5616 1.2793 -0.2317 H 0 0 0 0 0 0 -0.9661 0.8032 0.9872 C 0 0 0 0 0 0 0.3315 0.9952 0.6683 C 0 0 0 0 0 0 0.7558 2.1054 -0.0164 O 0 0 0 0 0 0 1.3789 0.1505 0.9824 N 0 0 0 0 0 0 -1.3899 -0.3478 1.7208 C 0 0 0 0 0 0 -1.7003 -1.2872 2.3232 N 0 0 0 0 0 0 -3.0604 2.0649 1.7109 C 0 0 0 0 0 0 -2.6815 2.8251 2.8511 C 0 0 0 0 0 0 -3.6083 3.0813 3.8793 C 0 0 0 0 0 0 -4.9203 2.5859 3.7955 C 0 0 0 0 0 0 -5.3050 1.8257 2.6783 C 0 0 0 0 0 0 -4.3889 1.5611 1.6422 C 0 0 0 0 0 0 -4.9445 0.6006 0.3153 Cl 0 0 0 0 0 0 -1.0830 3.4576 3.0386 Cl 0 0 0 0 0 0 1.2185 6.3187 -2.4233 H 0 0 0 0 0 0 -0.3595 6.6615 -3.0910 H 0 0 0 0 0 0 0.1228 7.3565 -1.5272 H 0 0 0 0 0 0 1.4835 4.2854 -1.2459 H 0 0 0 0 0 0 -3.5456 6.3687 -0.9992 H 0 0 0 0 0 0 -2.1566 7.2529 -1.4251 H 0 0 0 0 0 0 -3.8349 4.1835 -2.9906 H 0 0 0 0 0 0 -4.5550 4.1074 -5.3063 H 0 0 0 0 0 0 -2.5431 8.2565 -3.4753 H 0 0 0 0 0 0 -2.6959 10.3573 -6.4165 H 0 0 0 0 0 0 -3.3047 10.0299 -4.7987 H 0 0 0 0 0 0 -1.6861 9.4660 -5.2846 H 0 0 0 0 0 0 -5.8749 4.7577 -7.1399 H 0 0 0 0 0 0 -5.2047 5.2114 -8.7021 H 0 0 0 0 0 0 -4.2664 4.1741 -7.6349 H 0 0 0 0 0 0 1.2694 -0.6879 1.5390 H 0 0 0 0 0 0 2.3316 0.3968 0.7505 H 0 0 0 0 0 0 -3.3068 3.6610 4.7398 H 0 0 0 0 0 0 -5.6283 2.7841 4.5870 H 0 0 0 0 0 0 -6.3113 1.4379 2.6123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 24 1 0 0 0 4 5 2 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 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 M END > ZINC02199004 > 20_R_28_5_22_21 > 63.7567 > 4.73579e-05 > 1 > 20_R_28_5_22_21 $$$$ ZINC02203115 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6771 5.1358 -0.9803 C 0 0 0 0 0 0 0.5543 4.7762 -1.8040 C 0 0 0 0 0 0 0.8326 5.4185 -2.9511 C 0 0 0 0 0 0 2.0383 5.1021 -3.6754 C 0 0 0 0 0 0 2.9426 4.2424 -3.1514 C 0 0 0 0 0 0 2.7192 3.6608 -1.8144 C 0 0 0 0 0 0 3.6152 3.0819 -1.1957 O 0 0 0 0 0 0 1.4604 3.8064 -1.2885 N 0 0 0 0 0 0 1.0150 2.9038 -0.1984 C 0 0 0 0 0 0 1.3824 1.4589 -0.3754 C 0 0 0 0 0 0 2.0483 0.5484 0.3976 C 0 0 0 0 0 0 2.0625 -0.6683 -0.3394 C 0 0 0 0 0 0 1.3967 -0.4120 -1.5039 C 0 0 0 0 0 0 0.9735 0.8803 -1.5404 O 0 0 0 0 0 0 4.2181 3.8648 -3.9059 C 0 0 2 0 0 0 5.0313 4.2204 -3.2724 H 0 0 0 0 0 0 4.3323 4.6439 -5.2049 C 0 0 0 0 0 0 3.3689 5.4956 -5.6194 C 0 0 0 0 0 0 2.2209 5.7064 -4.8971 O 0 0 0 0 0 0 3.3919 6.2429 -6.7816 N 0 0 0 0 0 0 5.5289 4.4486 -5.9635 C 0 0 0 0 0 0 6.4782 4.3334 -6.6195 N 0 0 0 0 0 0 4.4008 2.3609 -4.1347 C 0 0 0 0 0 0 3.2898 1.5667 -4.5002 C 0 0 0 0 0 0 3.4382 0.1857 -4.7116 C 0 0 0 0 0 0 4.7002 -0.4133 -4.5666 C 0 0 0 0 0 0 5.8162 0.3705 -4.2190 C 0 0 0 0 0 0 5.6801 1.7656 -4.0061 C 0 0 0 0 0 0 6.7371 2.5896 -3.6845 O 0 0 0 0 0 0 8.0530 2.0619 -3.7592 C 0 0 0 0 0 0 1.8406 -0.9340 -5.2307 Br 0 0 0 0 0 0 -0.4689 5.1418 0.0902 H 0 0 0 0 0 0 -1.0289 6.1366 -1.2341 H 0 0 0 0 0 0 -1.4917 4.4393 -1.1832 H 0 0 0 0 0 0 0.1672 6.1804 -3.3325 H 0 0 0 0 0 0 -0.0634 2.9195 -0.0616 H 0 0 0 0 0 0 1.4439 3.2723 0.7337 H 0 0 0 0 0 0 2.4827 0.7387 1.3682 H 0 0 0 0 0 0 2.5055 -1.6116 -0.0552 H 0 0 0 0 0 0 1.1467 -1.0051 -2.3719 H 0 0 0 0 0 0 4.1470 6.1991 -7.4545 H 0 0 0 0 0 0 2.6170 6.8413 -7.0333 H 0 0 0 0 0 0 2.3115 2.0082 -4.6182 H 0 0 0 0 0 0 4.8112 -1.4750 -4.7281 H 0 0 0 0 0 0 6.7694 -0.1251 -4.1214 H 0 0 0 0 0 0 8.2651 1.6562 -4.7495 H 0 0 0 0 0 0 8.7704 2.8605 -3.5710 H 0 0 0 0 0 0 8.2153 1.2894 -3.0066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02203115 > 15_S_5_17_23_16 > 41.8212 > 3.94e-05 > 1 > 15_S_5_17_23_16 $$$$ ZINC02203503 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.0266 9.8811 -1.8645 C 0 0 0 0 0 0 -3.2843 9.1143 -0.7755 C 0 0 0 0 0 0 -2.0081 9.4039 -0.4639 C 0 0 0 0 0 0 -1.3523 8.6789 0.5973 C 0 0 0 0 0 0 -2.0572 7.8116 1.3593 C 0 0 0 0 0 0 -3.5105 7.6737 1.1659 C 0 0 0 0 0 0 -4.2385 7.1666 2.0225 O 0 0 0 0 0 0 -4.0031 8.1405 -0.0250 N 0 0 0 0 0 0 -5.2878 7.6314 -0.5676 C 0 0 0 0 0 0 -5.6502 6.1735 -0.2788 C 0 0 0 0 0 0 -4.7383 5.1350 -0.5768 C 0 0 0 0 0 0 -5.0690 3.7958 -0.2912 C 0 0 0 0 0 0 -6.3167 3.4846 0.2802 C 0 0 0 0 0 0 -7.2342 4.5131 0.5656 C 0 0 0 0 0 0 -6.9035 5.8537 0.2867 C 0 0 0 0 0 0 -6.7224 1.8465 0.6345 Cl 0 0 0 0 0 0 -1.3801 6.9293 2.4023 C 0 0 2 0 0 0 -1.9042 7.0698 3.3493 H 0 0 0 0 0 0 0.0513 7.3840 2.6323 C 0 0 0 0 0 0 0.6495 8.3008 1.8391 C 0 0 0 0 0 0 -0.0042 8.8833 0.7805 O 0 0 0 0 0 0 1.9452 8.7634 1.9664 N 0 0 0 0 0 0 0.7225 6.8080 3.7541 C 0 0 0 0 0 0 1.2976 6.3803 4.6640 N 0 0 0 0 0 0 -1.4628 5.4566 2.0048 C 0 0 0 0 0 0 -0.6129 4.9329 1.0094 C 0 0 0 0 0 0 -0.7350 3.5911 0.6071 C 0 0 0 0 0 0 -1.7217 2.7525 1.1815 C 0 0 0 0 0 0 -2.5835 3.2740 2.1732 C 0 0 0 0 0 0 -2.4374 4.6211 2.5870 C 0 0 0 0 0 0 -3.5427 2.4232 2.6810 O 0 0 0 0 0 0 -4.5647 2.9741 3.4980 C 0 0 0 0 0 0 -1.9127 1.4365 0.8142 O 0 0 0 0 0 0 -1.0438 0.8696 -0.1535 C 0 0 0 0 0 0 -3.5801 10.8659 -2.0080 H 0 0 0 0 0 0 -3.9667 9.3503 -2.8154 H 0 0 0 0 0 0 -5.0752 10.0492 -1.6175 H 0 0 0 0 0 0 -1.4662 10.1676 -1.0040 H 0 0 0 0 0 0 -6.0833 8.2802 -0.1994 H 0 0 0 0 0 0 -5.3040 7.7041 -1.6542 H 0 0 0 0 0 0 -3.7728 5.3586 -1.0066 H 0 0 0 0 0 0 -4.3614 3.0049 -0.4954 H 0 0 0 0 0 0 -8.1899 4.2710 1.0063 H 0 0 0 0 0 0 -7.6129 6.6332 0.5230 H 0 0 0 0 0 0 2.3179 9.4571 1.3322 H 0 0 0 0 0 0 2.5780 8.4526 2.6933 H 0 0 0 0 0 0 0.1312 5.5587 0.5374 H 0 0 0 0 0 0 -0.0649 3.2306 -0.1573 H 0 0 0 0 0 0 -3.0921 5.0436 3.3337 H 0 0 0 0 0 0 -5.0784 3.7977 2.9998 H 0 0 0 0 0 0 -5.3071 2.2050 3.7103 H 0 0 0 0 0 0 -4.1656 3.3210 4.4517 H 0 0 0 0 0 0 -1.3145 -0.1745 -0.3096 H 0 0 0 0 0 0 -0.0053 0.8945 0.1793 H 0 0 0 0 0 0 -1.1306 1.3793 -1.1139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02203503 > 17_S_5_19_25_18 > 59.0008 > 0.000129513 > 1 > 17_S_5_19_25_18 $$$$ ZINC02203505 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.3725 1.2255 -0.1706 C 0 0 0 0 0 0 0.1991 -0.2853 -0.0653 C 0 0 0 0 0 0 1.2460 -1.1140 -0.2118 C 0 0 0 0 0 0 1.0552 -2.5393 -0.1232 C 0 0 0 0 0 0 -0.1728 -3.0522 0.1226 C 0 0 0 0 0 0 -1.3457 -2.1625 0.2191 C 0 0 0 0 0 0 -2.4897 -2.6070 0.3468 O 0 0 0 0 0 0 -1.1042 -0.8120 0.1653 N 0 0 0 0 0 0 -2.2680 0.0994 0.2610 C 0 0 0 0 0 0 -3.1793 0.0966 -0.9639 C 0 0 0 0 0 0 -2.6371 0.1030 -2.2690 C 0 0 0 0 0 0 -3.4884 0.1039 -3.3911 C 0 0 0 0 0 0 -4.8851 0.1016 -3.2173 C 0 0 0 0 0 0 -5.4307 0.1005 -1.9199 C 0 0 0 0 0 0 -4.5809 0.1003 -0.7964 C 0 0 0 0 0 0 -5.9258 0.1027 -4.5924 Cl 0 0 0 0 0 0 -0.3911 -4.5574 0.2643 C 0 0 1 0 0 0 -1.1776 -4.8391 -0.4381 H 0 0 0 0 0 0 0.8499 -5.3211 -0.1637 C 0 0 0 0 0 0 2.0238 -4.7004 -0.4116 C 0 0 0 0 0 0 2.1600 -3.3385 -0.3063 O 0 0 0 0 0 0 3.2037 -5.3124 -0.7891 N 0 0 0 0 0 0 0.7005 -6.7342 -0.3114 C 0 0 0 0 0 0 0.6154 -7.8792 -0.4647 N 0 0 0 0 0 0 -0.8255 -4.9504 1.6737 C 0 0 0 0 0 0 0.0822 -4.8683 2.7484 C 0 0 0 0 0 0 -0.3229 -5.2276 4.0461 C 0 0 0 0 0 0 -1.6469 -5.6680 4.2932 C 0 0 0 0 0 0 -2.5657 -5.7418 3.2207 C 0 0 0 0 0 0 -2.1440 -5.3860 1.9150 C 0 0 0 0 0 0 -3.8446 -6.1650 3.5195 O 0 0 0 0 0 0 -4.8129 -6.1737 2.4817 C 0 0 0 0 0 0 -2.1095 -6.0308 5.5416 O 0 0 0 0 0 0 -1.2025 -6.0102 6.6326 C 0 0 0 0 0 0 1.3871 1.4802 -0.4796 H 0 0 0 0 0 0 -0.3002 1.6579 -0.9122 H 0 0 0 0 0 0 0.1991 1.7045 0.7938 H 0 0 0 0 0 0 2.2372 -0.7235 -0.3960 H 0 0 0 0 0 0 -2.8575 -0.2054 1.1283 H 0 0 0 0 0 0 -2.0086 1.1294 0.4912 H 0 0 0 0 0 0 -1.5676 0.1071 -2.4201 H 0 0 0 0 0 0 -3.0724 0.1065 -4.3878 H 0 0 0 0 0 0 -6.5027 0.0971 -1.7882 H 0 0 0 0 0 0 -5.0132 0.0931 0.1939 H 0 0 0 0 0 0 4.0438 -4.7743 -0.9522 H 0 0 0 0 0 0 3.2965 -6.3133 -0.9117 H 0 0 0 0 0 0 1.0950 -4.5286 2.5842 H 0 0 0 0 0 0 0.4035 -5.1532 4.8398 H 0 0 0 0 0 0 -2.8278 -5.4262 1.0813 H 0 0 0 0 0 0 -4.9508 -5.1789 2.0557 H 0 0 0 0 0 0 -4.5420 -6.8736 1.6902 H 0 0 0 0 0 0 -5.7721 -6.4932 2.8889 H 0 0 0 0 0 0 -0.3615 -6.6844 6.4652 H 0 0 0 0 0 0 -0.8293 -5.0029 6.8215 H 0 0 0 0 0 0 -1.7178 -6.3442 7.5331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02203505 > 17_R_5_19_25_18 > 61.6685 > 5.85464e-05 > 1 > 17_R_5_19_25_18 $$$$ ZINC02204824 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.3982 0.3989 -1.0500 C 0 0 0 0 0 0 -5.3580 1.5089 -0.9499 C 0 0 0 0 0 0 -4.0745 1.2325 -0.6655 C 0 0 0 0 0 0 -3.1200 2.3033 -0.5313 C 0 0 0 0 0 0 -3.5103 3.5899 -0.6839 C 0 0 0 0 0 0 -4.8935 3.9053 -1.0870 C 0 0 0 0 0 0 -5.2411 5.0573 -1.3601 O 0 0 0 0 0 0 -5.7739 2.8550 -1.1583 N 0 0 0 0 0 0 -7.1988 3.1377 -1.4521 C 0 0 0 0 0 0 -8.0727 3.3416 -0.2159 C 0 0 0 0 0 0 -9.2635 2.6025 -0.0761 C 0 0 0 0 0 0 -10.0796 2.7750 1.0561 C 0 0 0 0 0 0 -9.7219 3.6970 2.0705 C 0 0 0 0 0 0 -8.5343 4.4515 1.9337 C 0 0 0 0 0 0 -7.7212 4.2707 0.7871 C 0 0 0 0 0 0 -8.2356 5.3396 2.9468 O 0 0 0 0 0 0 -7.0298 6.0845 2.8623 C 0 0 0 0 0 0 -10.4747 3.9120 3.2067 O 0 0 0 0 0 0 -11.6827 3.1850 3.3673 C 0 0 0 0 0 0 -2.5346 4.7474 -0.4806 C 0 0 2 0 0 0 -2.5476 5.3447 -1.3940 H 0 0 0 0 0 0 -1.1137 4.2327 -0.3319 C 0 0 0 0 0 0 -0.8352 2.9161 -0.2147 C 0 0 0 0 0 0 -1.8214 1.9614 -0.2328 O 0 0 0 0 0 0 0.4210 2.3609 -0.0640 N 0 0 0 0 0 0 -0.0824 5.2212 -0.3447 C 0 0 0 0 0 0 0.7807 5.9932 -0.3726 N 0 0 0 0 0 0 -2.9258 5.6403 0.6937 C 0 0 0 0 0 0 -2.8905 5.1371 2.0134 C 0 0 0 0 0 0 -3.2545 5.9606 3.0963 C 0 0 0 0 0 0 -3.6615 7.2883 2.8667 C 0 0 0 0 0 0 -3.7028 7.7931 1.5537 C 0 0 0 0 0 0 -3.3349 6.9726 0.4697 C 0 0 0 0 0 0 -4.1238 8.2896 4.1919 Cl 0 0 0 0 0 0 -5.9862 -0.5498 -0.7040 H 0 0 0 0 0 0 -7.2687 0.6052 -0.4277 H 0 0 0 0 0 0 -6.7193 0.2552 -2.0821 H 0 0 0 0 0 0 -3.7529 0.2130 -0.5048 H 0 0 0 0 0 0 -7.3045 4.0336 -2.0662 H 0 0 0 0 0 0 -7.6242 2.3649 -2.0899 H 0 0 0 0 0 0 -9.5590 1.8926 -0.8351 H 0 0 0 0 0 0 -10.9798 2.1847 1.1236 H 0 0 0 0 0 0 -6.8239 4.8539 0.6627 H 0 0 0 0 0 0 -6.1598 5.4279 2.8268 H 0 0 0 0 0 0 -7.0235 6.7408 1.9911 H 0 0 0 0 0 0 -6.9311 6.7127 3.7474 H 0 0 0 0 0 0 -11.4986 2.1108 3.4110 H 0 0 0 0 0 0 -12.1540 3.4764 4.3058 H 0 0 0 0 0 0 -12.3879 3.4010 2.5637 H 0 0 0 0 0 0 0.5425 1.3620 0.0349 H 0 0 0 0 0 0 1.2697 2.9104 -0.0083 H 0 0 0 0 0 0 -2.5851 4.1174 2.2015 H 0 0 0 0 0 0 -3.2272 5.5744 4.1048 H 0 0 0 0 0 0 -4.0204 8.8106 1.3785 H 0 0 0 0 0 0 -3.3812 7.3696 -0.5345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 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 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02204824 > 20_S_5_22_28_21 > 60.4235 > 9.53732e-05 > 1 > 20_S_5_22_28_21 $$$$ ZINC02204826 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.8061 2.0571 3.0853 C 0 0 0 0 0 0 4.6969 1.5018 2.2015 C 0 0 0 0 0 0 3.5135 2.1287 2.0816 C 0 0 0 0 0 0 2.4753 1.5451 1.2659 C 0 0 0 0 0 0 2.6384 0.3099 0.7363 C 0 0 0 0 0 0 3.8585 -0.4615 1.0317 C 0 0 0 0 0 0 3.9546 -1.6683 0.7944 O 0 0 0 0 0 0 4.9011 0.2440 1.5712 N 0 0 0 0 0 0 6.2739 -0.2655 1.3515 C 0 0 0 0 0 0 6.5973 -0.5018 -0.1214 C 0 0 0 0 0 0 6.9574 -1.7806 -0.5856 C 0 0 0 0 0 0 7.1921 -1.9917 -1.9565 C 0 0 0 0 0 0 7.0701 -0.9265 -2.8836 C 0 0 0 0 0 0 6.7220 0.3627 -2.4196 C 0 0 0 0 0 0 6.4928 0.5656 -1.0366 C 0 0 0 0 0 0 6.6097 1.3617 -3.3649 O 0 0 0 0 0 0 6.2045 2.6538 -2.9416 C 0 0 0 0 0 0 7.2720 -1.0690 -4.2404 O 0 0 0 0 0 0 7.4561 -2.3766 -4.7604 C 0 0 0 0 0 0 1.5971 -0.3088 -0.1943 C 0 0 1 0 0 0 1.2366 -1.2066 0.3101 H 0 0 0 0 0 0 0.3920 0.6031 -0.3410 C 0 0 0 0 0 0 0.3240 1.8104 0.2622 C 0 0 0 0 0 0 1.3482 2.2987 1.0352 O 0 0 0 0 0 0 -0.7348 2.6953 0.1885 N 0 0 0 0 0 0 -0.6872 0.0996 -1.1308 C 0 0 0 0 0 0 -1.5937 -0.2841 -1.7417 N 0 0 0 0 0 0 2.1645 -0.7252 -1.5498 C 0 0 0 0 0 0 2.8735 0.2045 -2.3435 C 0 0 0 0 0 0 3.4261 -0.1918 -3.5773 C 0 0 0 0 0 0 3.2655 -1.5146 -4.0296 C 0 0 0 0 0 0 2.5518 -2.4417 -3.2473 C 0 0 0 0 0 0 2.0036 -2.0497 -2.0105 C 0 0 0 0 0 0 3.9371 -2.0004 -5.5420 Cl 0 0 0 0 0 0 6.5415 2.5969 2.4873 H 0 0 0 0 0 0 5.3995 2.7549 3.8184 H 0 0 0 0 0 0 6.3102 1.2708 3.6486 H 0 0 0 0 0 0 3.3313 3.0670 2.5867 H 0 0 0 0 0 0 7.0535 0.3951 1.7224 H 0 0 0 0 0 0 6.3868 -1.1977 1.9074 H 0 0 0 0 0 0 7.0285 -2.6123 0.1005 H 0 0 0 0 0 0 7.4551 -2.9879 -2.2754 H 0 0 0 0 0 0 6.2160 1.5358 -0.6553 H 0 0 0 0 0 0 6.1446 3.3120 -3.8082 H 0 0 0 0 0 0 5.2177 2.6300 -2.4773 H 0 0 0 0 0 0 6.9235 3.0890 -2.2464 H 0 0 0 0 0 0 7.5067 -2.3257 -5.8479 H 0 0 0 0 0 0 8.3888 -2.8169 -4.4061 H 0 0 0 0 0 0 6.6238 -3.0323 -4.5008 H 0 0 0 0 0 0 -1.5721 2.5167 -0.3522 H 0 0 0 0 0 0 -0.7039 3.5889 0.6602 H 0 0 0 0 0 0 3.0109 1.2209 -2.0049 H 0 0 0 0 0 0 3.9858 0.5131 -4.1751 H 0 0 0 0 0 0 2.4312 -3.4567 -3.5952 H 0 0 0 0 0 0 1.4713 -2.7773 -1.4150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 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 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02204826 > 20_R_5_22_28_21 > 59.145 > 6.7345e-05 > 1 > 20_R_5_22_28_21 $$$$ ZINC02209636 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.9599 1.2362 -1.7897 C 0 0 0 0 0 0 2.0423 0.6504 -0.7130 C 0 0 0 0 0 0 0.8475 1.4096 -0.6564 O 0 0 0 0 0 0 -0.1094 1.0742 0.2300 C 0 0 0 0 0 0 -0.0127 0.1226 1.0071 O 0 0 0 0 0 0 -1.3000 1.9718 0.1719 C 0 0 0 0 0 0 -1.3853 3.0435 -0.7493 C 0 0 0 0 0 0 -2.5217 3.8753 -0.7770 C 0 0 0 0 0 0 -3.5838 3.6605 0.1286 C 0 0 0 0 0 0 -3.5149 2.5813 1.0318 C 0 0 0 0 0 0 -2.3785 1.7492 1.0580 C 0 0 0 0 0 0 -4.7698 4.4386 0.0988 N 0 0 0 0 0 0 -4.8975 5.7948 0.1192 C 0 0 0 0 0 0 -3.6925 6.9288 0.2687 S 0 0 0 0 0 0 -6.1859 6.2049 0.0284 N 0 0 0 0 0 0 -7.3761 5.4167 -0.0166 N 0 0 0 0 0 0 -7.9112 5.1610 1.2146 C 0 0 0 0 0 0 -7.4250 5.5662 2.2735 O 0 0 0 0 0 0 -9.1538 4.3205 1.2424 C 0 0 0 0 0 0 -9.7744 3.9475 2.4517 C 0 0 0 0 0 0 -10.9476 3.1516 2.4395 C 0 0 0 0 0 0 -11.4968 2.7312 1.2039 C 0 0 0 0 0 0 -10.8663 3.1120 -0.0079 C 0 0 0 0 0 0 -9.7019 3.9016 0.0230 C 0 0 0 0 0 0 -9.0548 4.2949 -1.1663 N 0 0 0 0 0 0 -9.4598 4.0147 -2.0498 H 0 0 0 0 0 0 -7.9246 5.0459 -1.2302 C 0 0 0 0 0 0 -7.3365 5.4353 -2.7391 S 0 0 0 0 0 0 -12.6387 1.9589 1.2591 O 0 0 0 0 0 0 -13.2246 1.5192 0.0433 C 0 0 0 0 0 0 -11.6051 2.7497 3.5830 O 0 0 0 0 0 0 -11.0903 3.1562 4.8424 C 0 0 0 0 0 0 2.4815 1.2099 -2.7690 H 0 0 0 0 0 0 3.2132 2.2729 -1.5665 H 0 0 0 0 0 0 3.8897 0.6714 -1.8559 H 0 0 0 0 0 0 2.5401 0.6703 0.2577 H 0 0 0 0 0 0 1.8093 -0.3907 -0.9418 H 0 0 0 0 0 0 -0.5835 3.2414 -1.4460 H 0 0 0 0 0 0 -2.5699 4.6807 -1.4963 H 0 0 0 0 0 0 -4.3241 2.3907 1.7215 H 0 0 0 0 0 0 -2.3357 0.9344 1.7674 H 0 0 0 0 0 0 -5.6174 3.9006 0.1392 H 0 0 0 0 0 0 -6.4077 7.1881 0.0602 H 0 0 0 0 0 0 -9.3338 4.2829 3.3789 H 0 0 0 0 0 0 -11.2632 2.8064 -0.9635 H 0 0 0 0 0 0 -14.1121 0.9273 0.2671 H 0 0 0 0 0 0 -13.5382 2.3606 -0.5759 H 0 0 0 0 0 0 -12.5410 0.8852 -0.5229 H 0 0 0 0 0 0 -10.0826 2.7714 5.0050 H 0 0 0 0 0 0 -11.0843 4.2426 4.9397 H 0 0 0 0 0 0 -11.7252 2.7590 5.6343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC02209636 > 2.66257 > 9.96165e-05 > 1 $$$$ ZINC02209999 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.9332 12.6072 2.2024 C 0 0 0 0 0 0 -1.2184 11.2606 1.5171 C 0 0 0 0 0 0 -0.2472 10.1198 1.8975 C 0 0 1 0 0 0 -0.6143 8.8338 1.1044 C 0 0 0 0 0 0 0.5656 7.9298 0.8947 C 0 0 0 0 0 0 1.8380 8.3612 1.1764 C 0 0 0 0 0 0 3.0856 7.1883 0.8734 S 0 0 0 0 0 0 1.8923 6.0258 0.3221 C 0 0 0 0 0 0 0.5720 6.5689 0.3832 C 0 0 0 0 0 0 -0.4333 5.6772 -0.0619 C 0 0 0 0 0 0 -0.1170 4.4440 -0.4826 N 0 0 0 0 0 0 1.1654 4.0786 -0.4730 C 0 0 0 0 0 0 2.2307 4.7780 -0.1024 N 0 0 0 0 0 0 1.5385 2.4305 -1.0442 S 0 0 0 0 0 0 -0.1076 1.6892 -1.2243 C 0 0 0 0 0 0 -0.0081 0.2218 -1.6662 C 0 0 0 0 0 0 -1.3329 -0.3867 -1.8046 N 0 0 0 0 0 0 -1.9786 -1.0206 -0.7952 C 0 0 0 0 0 0 -1.5972 -1.1988 0.3606 O 0 0 0 0 0 0 -3.2813 -1.4669 -1.3473 C 0 0 0 0 0 0 -4.3342 -2.1702 -0.7392 C 0 0 0 0 0 0 -5.4658 -2.4500 -1.5437 C 0 0 0 0 0 0 -5.5166 -2.0305 -2.9005 C 0 0 0 0 0 0 -4.4368 -1.3222 -3.4822 C 0 0 0 0 0 0 -3.3303 -1.0621 -2.6571 C 0 0 0 0 0 0 -2.0593 -0.3546 -2.9487 C 0 0 0 0 0 0 -1.7619 0.1587 -4.0263 O 0 0 0 0 0 0 -1.7318 5.9908 -0.0997 N 0 0 0 0 0 0 2.1617 9.7116 1.7292 C 0 0 0 0 0 0 1.0476 10.5750 1.4823 O 0 0 0 0 0 0 -0.2812 9.8530 3.4183 C 0 0 0 0 0 0 -1.6023 13.3804 1.8251 H 0 0 0 0 0 0 -1.0762 12.5523 3.2811 H 0 0 0 0 0 0 0.0890 12.9373 2.0144 H 0 0 0 0 0 0 -1.1781 11.4176 0.4383 H 0 0 0 0 0 0 -2.2432 10.9601 1.7385 H 0 0 0 0 0 0 -0.9994 9.1135 0.1231 H 0 0 0 0 0 0 -1.4281 8.3077 1.6049 H 0 0 0 0 0 0 -0.6736 2.2689 -1.9549 H 0 0 0 0 0 0 -0.6289 1.7664 -0.2689 H 0 0 0 0 0 0 0.5301 0.1560 -2.6137 H 0 0 0 0 0 0 0.5853 -0.3428 -0.9445 H 0 0 0 0 0 0 -4.2766 -2.4805 0.2950 H 0 0 0 0 0 0 -6.3012 -2.9894 -1.1201 H 0 0 0 0 0 0 -6.3901 -2.2549 -3.4962 H 0 0 0 0 0 0 -4.4565 -0.9944 -4.5124 H 0 0 0 0 0 0 -2.0106 6.9543 -0.0085 H 0 0 0 0 0 0 -2.3607 5.3757 -0.5915 H 0 0 0 0 0 0 2.3816 9.6519 2.7952 H 0 0 0 0 0 0 3.0446 10.1245 1.2410 H 0 0 0 0 0 0 0.2960 8.9684 3.6873 H 0 0 0 0 0 0 0.1276 10.6905 3.9830 H 0 0 0 0 0 0 -1.3009 9.6841 3.7649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 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 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02209999 > 3_S_30_4_2_31 > -23.3523 > 0.000114164 > 1 > 3_S_30_4_2_31 $$$$ ZINC02212316 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.5488 5.4039 -1.3523 C 0 0 0 0 0 0 2.4054 3.9929 -0.7944 C 0 0 0 0 0 0 1.2161 3.3682 -0.7859 C 0 0 0 0 0 0 1.0941 2.0587 -0.1969 C 0 0 0 0 0 0 2.1717 1.4536 0.3543 C 0 0 0 0 0 0 3.5025 2.0842 0.2701 C 0 0 0 0 0 0 4.5229 1.4949 0.6366 O 0 0 0 0 0 0 3.5582 3.3464 -0.2640 N 0 0 0 0 0 0 4.8525 4.0616 -0.2184 C 0 0 0 0 0 0 5.1710 4.5947 1.1455 C 0 0 0 0 0 0 5.5791 4.0229 2.3199 C 0 0 0 0 0 0 5.6900 5.0790 3.2657 C 0 0 0 0 0 0 5.3409 6.2187 2.5994 C 0 0 0 0 0 0 5.0201 5.9395 1.3067 O 0 0 0 0 0 0 2.0576 0.0957 1.0455 C 0 0 2 0 0 0 2.7534 -0.5779 0.5422 H 0 0 0 0 0 0 0.6747 -0.4982 0.8426 C 0 0 0 0 0 0 -0.3253 0.1925 0.2529 C 0 0 0 0 0 0 -0.1515 1.4752 -0.2036 O 0 0 0 0 0 0 -1.6110 -0.2647 0.0360 N 0 0 0 0 0 0 0.4938 -1.8417 1.2936 C 0 0 0 0 0 0 0.3134 -2.9346 1.6319 N 0 0 0 0 0 0 2.4268 0.1597 2.5248 C 0 0 0 0 0 0 1.6374 0.9057 3.4249 C 0 0 0 0 0 0 1.9887 0.9818 4.7864 C 0 0 0 0 0 0 3.1413 0.3141 5.2715 C 0 0 0 0 0 0 3.9272 -0.4291 4.3639 C 0 0 0 0 0 0 3.5722 -0.5080 3.0043 C 0 0 0 0 0 0 5.5853 -1.3896 5.0059 Br 0 0 0 0 0 0 3.5520 0.3459 6.5876 O 0 0 0 0 0 0 2.7745 1.0809 7.5200 C 0 0 0 0 0 0 3.1338 5.4025 -2.2726 H 0 0 0 0 0 0 1.5732 5.8304 -1.5885 H 0 0 0 0 0 0 3.0174 6.0730 -0.6292 H 0 0 0 0 0 0 0.3360 3.8542 -1.1835 H 0 0 0 0 0 0 5.6507 3.3797 -0.5169 H 0 0 0 0 0 0 4.9350 4.8572 -0.9546 H 0 0 0 0 0 0 5.7722 2.9705 2.4782 H 0 0 0 0 0 0 5.9882 5.0119 4.3020 H 0 0 0 0 0 0 5.2695 7.2602 2.8787 H 0 0 0 0 0 0 -2.3036 0.3173 -0.4156 H 0 0 0 0 0 0 -1.9266 -1.1886 0.3046 H 0 0 0 0 0 0 0.7592 1.4295 3.0735 H 0 0 0 0 0 0 1.3579 1.5643 5.4395 H 0 0 0 0 0 0 4.2014 -1.0731 2.3322 H 0 0 0 0 0 0 3.2291 1.0012 8.5075 H 0 0 0 0 0 0 2.7353 2.1395 7.2600 H 0 0 0 0 0 0 1.7599 0.6867 7.5920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02212316 > 15_S_5_17_23_16 > 52.6857 > 7.42135e-05 > 1 > 15_S_5_17_23_16 $$$$ ZINC02212318 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.3321 3.5613 -1.1633 C 0 0 0 0 0 0 3.1233 3.9817 -1.9917 C 0 0 0 0 0 0 3.2700 4.7021 -3.1158 C 0 0 0 0 0 0 2.1098 5.1126 -3.8646 C 0 0 0 0 0 0 0.8683 4.7778 -3.4422 C 0 0 0 0 0 0 0.6855 4.0451 -2.1743 C 0 0 0 0 0 0 -0.4367 3.8105 -1.7176 O 0 0 0 0 0 0 1.8232 3.6281 -1.5311 N 0 0 0 0 0 0 1.6764 2.8546 -0.2793 C 0 0 0 0 0 0 1.4347 3.7159 0.9237 C 0 0 0 0 0 0 0.4305 4.5641 1.3046 C 0 0 0 0 0 0 0.8072 5.0949 2.5691 C 0 0 0 0 0 0 2.0143 4.5314 2.8689 C 0 0 0 0 0 0 2.4093 3.6891 1.8763 O 0 0 0 0 0 0 -0.3761 5.1753 -4.2354 C 0 0 1 0 0 0 -1.0177 5.7410 -3.5575 H 0 0 0 0 0 0 -0.0152 6.1216 -5.3665 C 0 0 0 0 0 0 1.2663 6.4016 -5.6882 C 0 0 0 0 0 0 2.3224 5.8547 -5.0031 O 0 0 0 0 0 0 1.6856 7.2379 -6.7049 N 0 0 0 0 0 0 -1.1126 6.7179 -6.0603 C 0 0 0 0 0 0 -1.9830 7.2324 -6.6254 N 0 0 0 0 0 0 -1.1566 3.9727 -4.7561 C 0 0 0 0 0 0 -2.4934 3.7623 -4.3616 C 0 0 0 0 0 0 -3.2105 2.6493 -4.8417 C 0 0 0 0 0 0 -2.6004 1.7249 -5.7268 C 0 0 0 0 0 0 -1.2612 1.9428 -6.1166 C 0 0 0 0 0 0 -0.5462 3.0561 -5.6375 C 0 0 0 0 0 0 -0.3420 0.6536 -7.3723 Br 0 0 0 0 0 0 -3.2360 0.6123 -6.2366 O 0 0 0 0 0 0 -4.5869 0.3798 -5.8680 C 0 0 0 0 0 0 4.5114 2.4894 -1.2534 H 0 0 0 0 0 0 5.2332 4.0719 -1.5050 H 0 0 0 0 0 0 4.2098 3.8162 -0.1101 H 0 0 0 0 0 0 4.2535 4.9852 -3.4641 H 0 0 0 0 0 0 2.5194 2.1898 -0.1026 H 0 0 0 0 0 0 0.8415 2.1585 -0.3764 H 0 0 0 0 0 0 -0.4683 4.7737 0.7419 H 0 0 0 0 0 0 0.2630 5.7981 3.1828 H 0 0 0 0 0 0 2.6955 4.6134 3.7038 H 0 0 0 0 0 0 1.0505 7.7022 -7.3422 H 0 0 0 0 0 0 2.6691 7.3693 -6.8996 H 0 0 0 0 0 0 -2.9761 4.4484 -3.6797 H 0 0 0 0 0 0 -4.2300 2.5257 -4.5111 H 0 0 0 0 0 0 0.4772 3.1972 -5.9533 H 0 0 0 0 0 0 -4.6873 0.2343 -4.7916 H 0 0 0 0 0 0 -5.2339 1.1986 -6.1856 H 0 0 0 0 0 0 -4.9410 -0.5277 -6.3569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02212318 > 15_R_5_17_23_16 > 52.6023 > 5.58823e-05 > 1 > 15_R_5_17_23_16 $$$$ ZINC02215108 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 2.8955 -2.2448 -2.5967 C 0 0 0 0 0 0 1.8149 -1.9625 -1.5405 C 0 0 0 0 0 0 2.3335 -2.3262 -0.1364 C 0 0 0 0 0 0 1.3111 -0.5053 -1.6512 C 0 0 1 0 0 0 1.0914 -0.3014 -2.7014 H 0 0 0 0 0 0 0.0302 -0.2056 -0.8335 C 0 0 0 0 0 0 -0.1982 1.2728 -0.7125 C 0 0 0 0 0 0 0.7963 2.1579 -1.0519 C 0 0 0 0 0 0 0.3753 3.8329 -0.8479 S 0 0 0 0 0 0 -1.2182 3.3864 -0.2621 C 0 0 0 0 0 0 -1.3831 1.9670 -0.2365 C 0 0 0 0 0 0 -2.6475 1.5472 0.2416 C 0 0 0 0 0 0 -3.5713 2.4452 0.6128 N 0 0 0 0 0 0 -3.2702 3.7412 0.5226 C 0 0 0 0 0 0 -2.1441 4.3108 0.1114 N 0 0 0 0 0 0 -4.5289 4.8986 1.0305 S 0 0 0 0 0 0 -5.9741 3.8309 1.2809 C 0 0 0 0 0 0 -7.2079 4.6542 1.6789 C 0 0 0 0 0 0 -8.3815 3.8002 1.8735 N 0 0 0 0 0 0 -9.2530 3.4829 0.8848 C 0 0 0 0 0 0 -9.2290 3.8331 -0.2941 O 0 0 0 0 0 0 -10.2724 2.5945 1.4953 C 0 0 0 0 0 0 -11.4003 1.9791 0.9276 C 0 0 0 0 0 0 -12.1899 1.1745 1.7850 C 0 0 0 0 0 0 -11.8420 1.0083 3.1527 C 0 0 0 0 0 0 -10.6968 1.6430 3.6928 C 0 0 0 0 0 0 -9.9365 2.4340 2.8157 C 0 0 0 0 0 0 -8.7006 3.2188 3.0557 C 0 0 0 0 0 0 -8.1030 3.2944 4.1282 O 0 0 0 0 0 0 -3.0005 0.2637 0.3598 N 0 0 0 0 0 0 2.1346 1.7492 -1.5871 C 0 0 0 0 0 0 2.3552 0.3796 -1.2408 O 0 0 0 0 0 0 3.7733 -1.6169 -2.4388 H 0 0 0 0 0 0 3.2206 -3.2849 -2.5637 H 0 0 0 0 0 0 2.5263 -2.0490 -3.6037 H 0 0 0 0 0 0 0.9735 -2.6202 -1.7632 H 0 0 0 0 0 0 1.5571 -2.2485 0.6230 H 0 0 0 0 0 0 2.7027 -3.3516 -0.1091 H 0 0 0 0 0 0 3.1552 -1.6743 0.1627 H 0 0 0 0 0 0 0.1159 -0.6242 0.1678 H 0 0 0 0 0 0 -0.8225 -0.6967 -1.3033 H 0 0 0 0 0 0 -6.1629 3.2809 0.3576 H 0 0 0 0 0 0 -5.7384 3.1001 2.0559 H 0 0 0 0 0 0 -7.0010 5.2128 2.5937 H 0 0 0 0 0 0 -7.4171 5.4022 0.9117 H 0 0 0 0 0 0 -11.6481 2.1178 -0.1157 H 0 0 0 0 0 0 -13.0684 0.6809 1.3938 H 0 0 0 0 0 0 -12.4591 0.3897 3.7891 H 0 0 0 0 0 0 -10.4153 1.5288 4.7305 H 0 0 0 0 0 0 -2.2902 -0.4490 0.3151 H 0 0 0 0 0 0 -3.8390 0.0429 0.8735 H 0 0 0 0 0 0 2.9273 2.3619 -1.1573 H 0 0 0 0 0 0 2.1695 1.8759 -2.6698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 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 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02215108 > 4_R_32_2_6_5 > -20.5925 > 6.37542e-05 > 1 > 4_R_32_2_6_5 $$$$ ZINC02215109 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 3.1563 -2.3011 -1.3265 C 0 0 0 0 0 0 3.4858 -0.9022 -0.7775 C 0 0 0 0 0 0 4.8344 -0.4243 -1.3437 C 0 0 0 0 0 0 2.3399 0.0943 -1.0649 C 0 0 2 0 0 0 2.1903 0.1674 -2.1441 H 0 0 0 0 0 0 2.5880 1.5092 -0.4819 C 0 0 0 0 0 0 1.3174 2.3047 -0.4046 C 0 0 0 0 0 0 0.1035 1.6881 -0.5821 C 0 0 0 0 0 0 -1.2718 2.7454 -0.4605 S 0 0 0 0 0 0 -0.2204 4.1146 -0.1406 C 0 0 0 0 0 0 1.1542 3.7232 -0.1336 C 0 0 0 0 0 0 2.0498 4.7863 0.1328 C 0 0 0 0 0 0 1.5932 6.0295 0.3420 N 0 0 0 0 0 0 0.2771 6.2396 0.2946 C 0 0 0 0 0 0 -0.7004 5.3702 0.0703 N 0 0 0 0 0 0 -0.2838 7.9082 0.5821 S 0 0 0 0 0 0 1.2654 8.8524 0.5952 C 0 0 0 0 0 0 0.9971 10.3532 0.7793 C 0 0 0 0 0 0 2.2426 11.1235 0.7812 N 0 0 0 0 0 0 2.9703 11.3735 1.8972 C 0 0 0 0 0 0 2.7370 11.0246 3.0535 O 0 0 0 0 0 0 4.1499 12.1598 1.4598 C 0 0 0 0 0 0 5.2206 12.6838 2.2029 C 0 0 0 0 0 0 6.2094 13.3987 1.4839 C 0 0 0 0 0 0 6.1072 13.5677 0.0766 C 0 0 0 0 0 0 5.0140 13.0254 -0.6422 C 0 0 0 0 0 0 4.0512 12.3230 0.1013 C 0 0 0 0 0 0 2.8080 11.6419 -0.3364 C 0 0 0 0 0 0 2.4058 11.5722 -1.4968 O 0 0 0 0 0 0 3.3756 4.6323 0.1992 N 0 0 0 0 0 0 -0.0518 0.2308 -0.8837 C 0 0 0 0 0 0 1.1479 -0.4306 -0.4764 O 0 0 0 0 0 0 3.0153 -2.2811 -2.4074 H 0 0 0 0 0 0 3.9536 -3.0112 -1.1063 H 0 0 0 0 0 0 2.2422 -2.6960 -0.8818 H 0 0 0 0 0 0 3.5908 -0.9924 0.3048 H 0 0 0 0 0 0 4.7791 -0.2680 -2.4216 H 0 0 0 0 0 0 5.1578 0.5102 -0.8859 H 0 0 0 0 0 0 5.6196 -1.1574 -1.1562 H 0 0 0 0 0 0 3.0102 1.4157 0.5193 H 0 0 0 0 0 0 3.3296 2.0302 -1.0879 H 0 0 0 0 0 0 1.8964 8.4770 1.4022 H 0 0 0 0 0 0 1.7904 8.6700 -0.3437 H 0 0 0 0 0 0 0.3407 10.7122 -0.0156 H 0 0 0 0 0 0 0.4568 10.5210 1.7130 H 0 0 0 0 0 0 5.2805 12.5442 3.2734 H 0 0 0 0 0 0 7.0523 13.8213 2.0124 H 0 0 0 0 0 0 6.8734 14.1171 -0.4521 H 0 0 0 0 0 0 4.9184 13.1428 -1.7128 H 0 0 0 0 0 0 3.7598 3.7045 0.2775 H 0 0 0 0 0 0 3.9273 5.3891 0.5714 H 0 0 0 0 0 0 -0.8982 -0.1892 -0.3399 H 0 0 0 0 0 0 -0.2310 0.0741 -1.9482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 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 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02215109 > 4_S_32_2_6_5 > -20.6999 > 6.78171e-05 > 1 > 4_S_32_2_6_5 $$$$ ZINC02217275 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.0045 1.0362 -1.2525 C 0 0 0 0 0 0 -0.8585 1.8866 -0.7154 C 0 0 0 0 0 0 0.3960 1.4057 -0.6500 C 0 0 0 0 0 0 1.4604 2.2536 -0.1707 C 0 0 0 0 0 0 1.2205 3.5588 0.0914 C 0 0 0 0 0 0 -0.1019 4.1366 -0.1999 C 0 0 0 0 0 0 -0.2797 5.3515 -0.2964 O 0 0 0 0 0 0 -1.1265 3.2414 -0.3681 N 0 0 0 0 0 0 -2.5376 3.6643 -0.1821 C 0 0 0 0 0 0 -2.8106 4.7332 0.8763 C 0 0 0 0 0 0 -3.3720 5.9755 0.5093 C 0 0 0 0 0 0 -3.5963 6.9673 1.4842 C 0 0 0 0 0 0 -3.2680 6.7196 2.8311 C 0 0 0 0 0 0 -2.7167 5.4796 3.2044 C 0 0 0 0 0 0 -2.4876 4.4891 2.2299 C 0 0 0 0 0 0 -2.3325 5.1706 4.8571 Cl 0 0 0 0 0 0 2.2817 4.4590 0.7176 C 0 0 2 0 0 0 2.3802 5.3383 0.0804 H 0 0 0 0 0 0 3.6352 3.7706 0.6987 C 0 0 0 0 0 0 3.7732 2.4661 0.3718 C 0 0 0 0 0 0 2.6973 1.6849 0.0265 O 0 0 0 0 0 0 4.9593 1.7578 0.3414 N 0 0 0 0 0 0 4.7632 4.5857 1.0232 C 0 0 0 0 0 0 5.7179 5.1962 1.2650 N 0 0 0 0 0 0 1.8895 4.8702 2.1388 C 0 0 0 0 0 0 1.7787 3.8732 3.1315 C 0 0 0 0 0 0 1.3936 4.2120 4.4379 C 0 0 0 0 0 0 1.1178 5.5506 4.7639 C 0 0 0 0 0 0 1.2157 6.5699 3.7843 C 0 0 0 0 0 0 1.6001 6.2188 2.4622 C 0 0 0 0 0 0 1.7216 7.1650 1.4723 O 0 0 0 0 0 0 0.5665 7.9600 1.2366 C 0 0 0 0 0 0 0.9715 7.8997 4.0616 O 0 0 0 0 0 0 0.4266 8.2397 5.3273 C 0 0 0 0 0 0 -1.6216 0.2489 -1.9032 H 0 0 0 0 0 0 -2.5413 0.5553 -0.4340 H 0 0 0 0 0 0 -2.7103 1.6151 -1.8489 H 0 0 0 0 0 0 0.6154 0.3895 -0.9465 H 0 0 0 0 0 0 -2.9140 4.0062 -1.1468 H 0 0 0 0 0 0 -3.1609 2.8214 0.1132 H 0 0 0 0 0 0 -3.6133 6.1825 -0.5236 H 0 0 0 0 0 0 -4.0147 7.9211 1.1977 H 0 0 0 0 0 0 -3.4376 7.4794 3.5795 H 0 0 0 0 0 0 -2.0548 3.5453 2.5273 H 0 0 0 0 0 0 5.8559 2.1696 0.5693 H 0 0 0 0 0 0 4.9799 0.7800 0.0865 H 0 0 0 0 0 0 1.9861 2.8398 2.8925 H 0 0 0 0 0 0 1.3100 3.4453 5.1944 H 0 0 0 0 0 0 0.8303 5.7687 5.7802 H 0 0 0 0 0 0 0.4976 8.1858 0.1728 H 0 0 0 0 0 0 -0.3576 7.4553 1.5254 H 0 0 0 0 0 0 0.6314 8.9074 1.7712 H 0 0 0 0 0 0 1.1291 8.0257 6.1336 H 0 0 0 0 0 0 0.2157 9.3087 5.3508 H 0 0 0 0 0 0 -0.5118 7.7150 5.5129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02217275 > 17_S_5_19_25_18 > 60.7872 > 9.74189e-05 > 1 > 17_S_5_19_25_18 $$$$ ZINC02217277 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.4337 2.5307 -4.6899 C 0 0 0 0 0 0 5.8449 1.5189 -3.7134 C 0 0 0 0 0 0 6.4236 1.2862 -2.5242 C 0 0 0 0 0 0 5.8579 0.3136 -1.6244 C 0 0 0 0 0 0 4.7459 -0.3771 -1.9710 C 0 0 0 0 0 0 4.1418 -0.1905 -3.3042 C 0 0 0 0 0 0 3.1974 -0.8816 -3.6961 O 0 0 0 0 0 0 4.6814 0.7926 -4.0961 N 0 0 0 0 0 0 4.0702 1.0196 -5.4259 C 0 0 0 0 0 0 4.3402 -0.0790 -6.4515 C 0 0 0 0 0 0 5.6070 -0.7004 -6.5367 C 0 0 0 0 0 0 5.8408 -1.7085 -7.4922 C 0 0 0 0 0 0 4.8120 -2.0991 -8.3709 C 0 0 0 0 0 0 3.5500 -1.4805 -8.2950 C 0 0 0 0 0 0 3.3163 -0.4724 -7.3402 C 0 0 0 0 0 0 2.2912 -1.9549 -9.3743 Cl 0 0 0 0 0 0 4.1057 -1.3853 -1.0148 C 0 0 1 0 0 0 4.1617 -2.3496 -1.5216 H 0 0 0 0 0 0 4.9342 -1.5408 0.2488 C 0 0 0 0 0 0 6.0458 -0.8084 0.4762 C 0 0 0 0 0 0 6.4937 0.1307 -0.4182 O 0 0 0 0 0 0 6.8536 -0.8834 1.5952 N 0 0 0 0 0 0 4.4761 -2.5142 1.1882 C 0 0 0 0 0 0 4.1496 -3.3071 1.9678 N 0 0 0 0 0 0 2.6352 -1.1063 -0.6945 C 0 0 0 0 0 0 1.6666 -2.0855 -0.9944 C 0 0 0 0 0 0 0.3128 -1.8539 -0.7022 C 0 0 0 0 0 0 -0.0843 -0.6392 -0.1164 C 0 0 0 0 0 0 0.8707 0.3623 0.1906 C 0 0 0 0 0 0 2.2406 0.1122 -0.0883 C 0 0 0 0 0 0 3.2168 1.0425 0.1834 O 0 0 0 0 0 0 3.2836 1.4975 1.5275 C 0 0 0 0 0 0 0.5306 1.5844 0.7347 O 0 0 0 0 0 0 -0.8396 1.8627 0.9804 C 0 0 0 0 0 0 7.4061 2.8836 -4.3441 H 0 0 0 0 0 0 6.5901 2.0964 -5.6779 H 0 0 0 0 0 0 5.7859 3.4035 -4.7800 H 0 0 0 0 0 0 7.3125 1.8253 -2.2283 H 0 0 0 0 0 0 2.9899 1.0966 -5.2850 H 0 0 0 0 0 0 4.3267 1.9776 -5.8707 H 0 0 0 0 0 0 6.4076 -0.4101 -5.8715 H 0 0 0 0 0 0 6.8094 -2.1831 -7.5519 H 0 0 0 0 0 0 4.9881 -2.8724 -9.1040 H 0 0 0 0 0 0 2.3415 -0.0096 -7.2906 H 0 0 0 0 0 0 6.6667 -1.5010 2.3750 H 0 0 0 0 0 0 7.6565 -0.2782 1.6987 H 0 0 0 0 0 0 1.9551 -3.0178 -1.4586 H 0 0 0 0 0 0 -0.4250 -2.6072 -0.9377 H 0 0 0 0 0 0 -1.1356 -0.4993 0.0794 H 0 0 0 0 0 0 4.3202 1.7245 1.7756 H 0 0 0 0 0 0 2.7067 2.4126 1.6600 H 0 0 0 0 0 0 2.9298 0.7491 2.2389 H 0 0 0 0 0 0 -1.4248 1.8309 0.0603 H 0 0 0 0 0 0 -1.2640 1.1675 1.7059 H 0 0 0 0 0 0 -0.9327 2.8667 1.3942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02217277 > 17_R_5_19_25_18 > 62.3588 > 6.68165e-05 > 1 > 17_R_5_19_25_18 $$$$ ZINC02221470 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -3.5968 5.1701 -3.3584 C 0 0 0 0 0 0 -4.2120 5.3703 -1.9662 C 0 0 2 0 0 0 -4.3439 6.4358 -1.7635 H 0 0 0 0 0 0 -3.4232 4.6762 -0.8382 C 0 0 2 0 0 0 -3.4515 3.5925 -0.9812 H 0 0 0 0 0 0 -3.8831 5.0325 0.5754 C 0 0 2 0 0 0 -3.9495 6.1217 0.6522 H 0 0 0 0 0 0 -2.7422 4.4590 1.3642 C 0 0 2 0 0 0 -2.7079 3.3691 1.2718 H 0 0 0 0 0 0 -3.2644 4.7441 2.7521 C 0 0 0 0 0 0 -2.5343 5.0276 3.6947 O 0 0 0 0 0 0 -4.6013 4.5491 2.7183 N 0 0 0 0 0 0 -5.0273 4.5223 1.4375 C 0 0 0 0 0 0 -6.1385 4.2251 1.0197 O 0 0 0 0 0 0 -5.4968 4.2672 3.8529 C 0 0 0 0 0 0 -4.8413 3.7243 5.1207 C 0 0 0 0 0 0 -4.8661 4.5009 6.2997 C 0 0 0 0 0 0 -4.2783 4.0173 7.4843 C 0 0 0 0 0 0 -3.6631 2.7517 7.4997 C 0 0 0 0 0 0 -3.6345 1.9710 6.3288 C 0 0 0 0 0 0 -4.2197 2.4504 5.1409 C 0 0 0 0 0 0 -4.1474 1.4680 3.7184 Cl 0 0 0 0 0 0 -1.5403 5.0483 0.6391 C 0 0 2 0 0 0 -0.2420 4.2977 0.8333 C 0 0 0 0 0 0 0.0485 2.9400 0.5929 C 0 0 0 0 0 0 1.3547 2.4828 0.8864 C 0 0 0 0 0 0 2.3344 3.3648 1.4086 C 0 0 0 0 0 0 2.0239 4.7203 1.6516 C 0 0 0 0 0 0 0.7221 5.1540 1.3554 C 0 0 0 0 0 0 0.1771 6.4315 1.5065 N 0 0 0 0 0 0 -1.0840 6.4503 1.0725 C 0 0 0 0 0 0 -1.7624 7.4442 0.8456 O 0 0 0 0 0 0 3.1978 5.8142 2.2792 Cl 0 0 0 0 0 0 -5.4644 4.7470 -1.9760 O 0 0 0 0 0 0 -3.4732 4.1120 -3.5970 H 0 0 0 0 0 0 -4.2370 5.5984 -4.1321 H 0 0 0 0 0 0 -2.6255 5.6545 -3.4566 H 0 0 0 0 0 0 -6.0393 5.1837 4.0883 H 0 0 0 0 0 0 -6.2599 3.5453 3.5537 H 0 0 0 0 0 0 -5.3364 5.4736 6.3056 H 0 0 0 0 0 0 -4.3017 4.6167 8.3837 H 0 0 0 0 0 0 -3.2146 2.3794 8.4098 H 0 0 0 0 0 0 -3.1626 0.9994 6.3428 H 0 0 0 0 0 0 -0.6916 2.2485 0.2129 H 0 0 0 0 0 0 1.6135 1.4450 0.7214 H 0 0 0 0 0 0 3.3273 2.9979 1.6303 H 0 0 0 0 0 0 0.7121 7.2251 1.8392 H 0 0 0 0 0 0 -6.0800 5.2164 -2.5269 H 0 0 0 0 0 0 -1.9963 5.1243 -0.7754 N 0 3 0 0 0 0 -1.9507 6.1130 -0.9983 H 0 0 0 0 0 0 -1.3973 4.6004 -1.3959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 49 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 23 31 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 34 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC02221470 > 2_R_34_4_1_3 > 4_S_49_2_6_5 > 6_S_13_4_8_7 > 8_S_10_23_6_9 > 23_S_49_31_24_8 > -5.7126 > 7.21988e-05 > 1 > 2_R_34_4_1_3 > 4_S_49_2_6_5 > 6_S_13_4_8_7 > 8_S_10_23_6_9 > 23_S_49_31_24_8 $$$$ ZINC02223816 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 6.3157 1.1247 2.3019 C 0 0 0 0 0 0 4.8343 0.7687 2.4775 C 0 0 0 0 0 0 3.9115 1.6226 1.5937 C 0 0 0 0 0 0 2.4239 1.2869 1.7839 C 0 0 1 0 0 0 2.1723 1.3581 2.8440 H 0 0 0 0 0 0 1.5013 2.2290 0.9751 C 0 0 0 0 0 0 0.1201 1.6569 0.8430 C 0 0 0 0 0 0 -0.1189 0.3445 1.1705 C 0 0 0 0 0 0 -1.7676 -0.1666 0.9584 S 0 0 0 0 0 0 -2.2144 1.4315 0.3851 C 0 0 0 0 0 0 -1.0882 2.3114 0.3697 C 0 0 0 0 0 0 -1.3870 3.6137 -0.0976 C 0 0 0 0 0 0 -2.6338 3.9382 -0.4688 N 0 0 0 0 0 0 -3.5838 3.0057 -0.3889 C 0 0 0 0 0 0 -3.4848 1.7441 0.0115 N 0 0 0 0 0 0 -5.2261 3.4823 -0.8964 S 0 0 0 0 0 0 -5.0667 5.2745 -1.1290 C 0 0 0 0 0 0 -6.4111 5.9028 -1.5240 C 0 0 0 0 0 0 -6.2929 7.3513 -1.7042 N 0 0 0 0 0 0 -6.4782 8.2509 -0.7072 C 0 0 0 0 0 0 -6.7675 8.0364 0.4690 O 0 0 0 0 0 0 -6.2493 9.5896 -1.3042 C 0 0 0 0 0 0 -6.3127 10.8674 -0.7241 C 0 0 0 0 0 0 -6.0352 11.9688 -1.5701 C 0 0 0 0 0 0 -5.7088 11.7717 -2.9391 C 0 0 0 0 0 0 -5.6530 10.4689 -3.4917 C 0 0 0 0 0 0 -5.9343 9.3994 -2.6257 C 0 0 0 0 0 0 -5.9600 7.9380 -2.8801 C 0 0 0 0 0 0 -5.7108 7.3989 -3.9573 O 0 0 0 0 0 0 -0.4747 4.5842 -0.2053 N 0 0 0 0 0 0 0.9277 -0.5876 1.6982 C 0 0 0 0 0 0 2.2089 -0.0568 1.3497 O 0 0 0 0 0 0 6.9432 0.5002 2.9385 H 0 0 0 0 0 0 6.6379 0.9743 1.2710 H 0 0 0 0 0 0 6.5077 2.1651 2.5657 H 0 0 0 0 0 0 4.5554 0.8905 3.5248 H 0 0 0 0 0 0 4.6884 -0.2868 2.2431 H 0 0 0 0 0 0 4.1832 1.4906 0.5455 H 0 0 0 0 0 0 4.0724 2.6763 1.8244 H 0 0 0 0 0 0 1.9207 2.3752 -0.0211 H 0 0 0 0 0 0 1.4758 3.2102 1.4503 H 0 0 0 0 0 0 -4.6976 5.7130 -0.2006 H 0 0 0 0 0 0 -4.3182 5.4613 -1.9005 H 0 0 0 0 0 0 -6.7782 5.4442 -2.4442 H 0 0 0 0 0 0 -7.1604 5.6844 -0.7607 H 0 0 0 0 0 0 -6.5626 10.9965 0.3199 H 0 0 0 0 0 0 -6.0721 12.9720 -1.1693 H 0 0 0 0 0 0 -5.5007 12.6268 -3.5667 H 0 0 0 0 0 0 -5.4064 10.2982 -4.5306 H 0 0 0 0 0 0 -0.7217 5.4192 -0.7128 H 0 0 0 0 0 0 0.5034 4.3479 -0.1619 H 0 0 0 0 0 0 0.8410 -0.6899 2.7806 H 0 0 0 0 0 0 0.8175 -1.5807 1.2621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 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 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02223816 > 4_S_32_6_3_5 > -19.715 > 0.000121324 > 1 > 4_S_32_6_3_5 $$$$ ZINC02223818 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 8.1821 6.6642 -1.1075 C 0 0 0 0 0 0 7.5366 5.3052 -1.4046 C 0 0 0 0 0 0 6.1653 5.1411 -0.7306 C 0 0 0 0 0 0 5.5028 3.7905 -1.0451 C 0 0 2 0 0 0 5.4563 3.6568 -2.1278 H 0 0 0 0 0 0 4.0768 3.6845 -0.4550 C 0 0 0 0 0 0 3.6098 2.2587 -0.4128 C 0 0 0 0 0 0 4.5009 1.2330 -0.6144 C 0 0 0 0 0 0 3.8050 -0.3585 -0.5297 S 0 0 0 0 0 0 2.2232 0.3250 -0.1937 C 0 0 0 0 0 0 2.2722 1.7528 -0.1532 C 0 0 0 0 0 0 1.0247 2.3596 0.1280 C 0 0 0 0 0 0 -0.0719 1.6124 0.3198 N 0 0 0 0 0 0 0.0410 0.2860 0.2412 C 0 0 0 0 0 0 1.1201 -0.4479 -0.0007 N 0 0 0 0 0 0 -1.4435 -0.6666 0.5067 S 0 0 0 0 0 0 -2.7327 0.6091 0.5514 C 0 0 0 0 0 0 -4.1246 -0.0168 0.7216 C 0 0 0 0 0 0 -5.1721 1.0062 0.7490 N 0 0 0 0 0 0 -5.5891 1.6253 1.8805 C 0 0 0 0 0 0 -5.1934 1.4551 3.0327 O 0 0 0 0 0 0 -6.6366 2.5912 1.4670 C 0 0 0 0 0 0 -7.4023 3.4861 2.2324 C 0 0 0 0 0 0 -8.3348 4.2908 1.5333 C 0 0 0 0 0 0 -8.4753 4.1848 0.1231 C 0 0 0 0 0 0 -7.6863 3.2719 -0.6184 C 0 0 0 0 0 0 -6.7722 2.4888 0.1058 C 0 0 0 0 0 0 -5.8123 1.4570 -0.3577 C 0 0 0 0 0 0 -5.6486 1.1115 -1.5268 O 0 0 0 0 0 0 0.8548 3.6816 0.2256 N 0 0 0 0 0 0 5.9539 1.4370 -0.9142 C 0 0 0 0 0 0 6.3127 2.7540 -0.4883 O 0 0 0 0 0 0 7.5599 7.4855 -1.4644 H 0 0 0 0 0 0 8.3381 6.8012 -0.0369 H 0 0 0 0 0 0 9.1534 6.7479 -1.5961 H 0 0 0 0 0 0 8.2043 4.5097 -1.0701 H 0 0 0 0 0 0 7.4325 5.1830 -2.4834 H 0 0 0 0 0 0 5.5080 5.9468 -1.0597 H 0 0 0 0 0 0 6.2724 5.2511 0.3494 H 0 0 0 0 0 0 4.0760 4.0875 0.5585 H 0 0 0 0 0 0 3.3943 4.3038 -1.0380 H 0 0 0 0 0 0 -2.5196 1.2923 1.3749 H 0 0 0 0 0 0 -2.6828 1.1849 -0.3740 H 0 0 0 0 0 0 -4.3158 -0.7211 -0.0903 H 0 0 0 0 0 0 -4.1568 -0.6039 1.6415 H 0 0 0 0 0 0 -7.2804 3.5520 3.3048 H 0 0 0 0 0 0 -8.9474 4.9942 2.0793 H 0 0 0 0 0 0 -9.1934 4.8087 -0.3901 H 0 0 0 0 0 0 -7.7780 3.1766 -1.6916 H 0 0 0 0 0 0 -0.0131 4.0258 0.6050 H 0 0 0 0 0 0 1.6622 4.2766 0.3177 H 0 0 0 0 0 0 6.5652 0.7067 -0.3835 H 0 0 0 0 0 0 6.1467 1.3174 -1.9810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 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 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02223818 > 4_R_32_6_3_5 > -19.715 > 6.88077e-05 > 1 > 4_R_32_6_3_5 $$$$ ZINC02239346 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.0709 6.0340 -5.0700 C 0 0 0 0 0 0 3.7444 7.1819 -4.2876 C 0 0 0 0 0 0 3.6918 8.4606 -5.1409 C 0 0 0 0 0 0 5.2186 6.8624 -3.9606 C 0 0 0 0 0 0 3.0036 7.5222 -3.1077 O 0 0 0 0 0 0 2.7813 6.6793 -2.0790 C 0 0 0 0 0 0 3.1945 5.5243 -1.9801 O 0 0 0 0 0 0 2.0200 7.3343 -1.1401 N 0 0 0 0 0 0 1.4579 6.6762 0.0352 C 0 0 1 0 0 0 2.2329 6.0333 0.4556 H 0 0 0 0 0 0 1.0829 7.6863 1.1400 C 0 0 0 0 0 0 2.2239 8.6202 1.5113 C 0 0 0 0 0 0 3.3032 8.1444 2.2860 C 0 0 0 0 0 0 4.3659 9.0049 2.6228 C 0 0 0 0 0 0 4.3530 10.3445 2.1890 C 0 0 0 0 0 0 3.2757 10.8242 1.4195 C 0 0 0 0 0 0 2.2124 9.9647 1.0818 C 0 0 0 0 0 0 0.3053 5.8000 -0.3847 C 0 0 0 0 0 0 -0.9238 6.2763 -0.6089 N 0 0 0 0 0 0 -1.6947 5.1779 -0.9275 N 0 0 0 0 0 0 -0.8541 4.1422 -0.9091 C 0 0 0 0 0 0 0.4141 4.4737 -0.6148 N 0 0 0 0 0 0 1.5319 3.6437 -0.5824 N 0 0 0 0 0 0 1.4454 2.2921 -0.8937 C 0 0 0 0 0 0 0.2765 1.6705 -1.1609 C 0 0 0 0 0 0 -1.2999 2.4777 -1.2441 S 0 0 0 0 0 0 2.7070 1.5334 -0.8279 C 0 0 0 0 0 0 2.7531 0.2706 -0.1964 C 0 0 0 0 0 0 3.9630 -0.4498 -0.1440 C 0 0 0 0 0 0 5.1280 0.0842 -0.7256 C 0 0 0 0 0 0 5.0850 1.3385 -1.3624 C 0 0 0 0 0 0 3.8775 2.0624 -1.4161 C 0 0 0 0 0 0 6.2890 -0.6090 -0.6743 F 0 0 0 0 0 0 2.0231 6.2558 -5.2756 H 0 0 0 0 0 0 3.5653 5.8677 -6.0275 H 0 0 0 0 0 0 3.1058 5.0891 -4.5276 H 0 0 0 0 0 0 4.1413 9.3058 -4.6183 H 0 0 0 0 0 0 4.2266 8.3349 -6.0829 H 0 0 0 0 0 0 2.6639 8.7354 -5.3814 H 0 0 0 0 0 0 5.3223 5.9441 -3.3826 H 0 0 0 0 0 0 5.8034 6.7311 -4.8714 H 0 0 0 0 0 0 5.6803 7.6664 -3.3865 H 0 0 0 0 0 0 1.7585 8.2830 -1.3547 H 0 0 0 0 0 0 0.2275 8.2856 0.8244 H 0 0 0 0 0 0 0.7565 7.1523 2.0334 H 0 0 0 0 0 0 3.3226 7.1187 2.6251 H 0 0 0 0 0 0 5.1913 8.6379 3.2156 H 0 0 0 0 0 0 5.1679 11.0047 2.4488 H 0 0 0 0 0 0 3.2642 11.8530 1.0897 H 0 0 0 0 0 0 1.3900 10.3445 0.4925 H 0 0 0 0 0 0 2.4336 4.1080 -0.6180 H 0 0 0 0 0 0 0.2517 0.6117 -1.3730 H 0 0 0 0 0 0 1.8672 -0.1460 0.2605 H 0 0 0 0 0 0 4.0020 -1.4129 0.3428 H 0 0 0 0 0 0 5.9801 1.7405 -1.8132 H 0 0 0 0 0 0 3.8557 3.0155 -1.9240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 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 43 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02239346 > 9_S_8_18_11_10 > -10.56 > 0.000127877 > 1 > 9_S_8_18_11_10 $$$$ ZINC02254096 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.7283 -2.7754 -1.1151 C 0 0 0 0 0 0 1.7062 -2.0388 -0.3967 O 0 0 0 0 0 0 1.4713 -0.6999 -0.1595 C 0 0 0 0 0 0 0.3085 -0.0145 -0.5881 C 0 0 0 0 0 0 0.1455 1.3566 -0.3163 C 0 0 0 0 0 0 1.1318 2.0699 0.3963 C 0 0 0 0 0 0 2.2921 1.3918 0.8168 C 0 0 0 0 0 0 2.4643 0.0186 0.5455 C 0 0 0 0 0 0 3.7292 -0.6909 1.0152 C 0 0 0 0 0 0 4.6482 -1.1639 -0.0338 N 0 0 0 0 0 0 5.4571 -2.2302 0.1842 C 0 0 0 0 0 0 5.6015 -2.8803 1.2199 O 0 0 0 0 0 0 6.1766 -2.4893 -1.0856 C 0 0 0 0 0 0 7.1277 -3.4712 -1.4091 C 0 0 0 0 0 0 7.6389 -3.4564 -2.7298 C 0 0 0 0 0 0 7.1986 -2.4858 -3.6697 C 0 0 0 0 0 0 6.2378 -1.5100 -3.3083 C 0 0 0 0 0 0 5.7510 -1.5542 -1.9913 C 0 0 0 0 0 0 4.7591 -0.6896 -1.3052 C 0 0 0 0 0 0 4.2108 0.2794 -1.8302 O 0 0 0 0 0 0 1.0098 3.5107 0.6780 C 0 0 0 0 0 0 -0.0317 4.2257 1.1801 C 0 0 0 0 0 0 0.0859 5.6824 1.2432 C 0 0 0 0 0 0 1.0862 6.3187 0.9123 O 0 0 0 0 0 0 -0.9786 6.3511 1.6889 N 0 0 0 0 0 0 -2.1803 5.8577 2.0583 C 0 0 0 0 0 0 -3.3059 6.9714 2.5944 S 0 0 0 0 0 0 -2.3245 4.4890 1.9578 N 0 0 0 0 0 0 -1.2766 3.6411 1.7154 C 0 0 0 0 0 0 -1.3939 2.4354 1.9417 O 0 0 0 0 0 0 -3.6148 3.9159 2.3236 C 0 0 0 0 0 0 -4.2361 2.7617 1.5453 C 0 0 0 0 0 0 -4.8339 4.1384 1.4405 C 0 0 0 0 0 0 1.0614 -3.8079 -1.2195 H 0 0 0 0 0 0 -0.2269 -2.7891 -0.5884 H 0 0 0 0 0 0 0.5840 -2.3726 -2.1185 H 0 0 0 0 0 0 -0.4765 -0.5160 -1.1318 H 0 0 0 0 0 0 -0.7471 1.8570 -0.6600 H 0 0 0 0 0 0 3.0600 1.9328 1.3500 H 0 0 0 0 0 0 4.2903 -0.0345 1.6808 H 0 0 0 0 0 0 3.4063 -1.5314 1.6331 H 0 0 0 0 0 0 7.4495 -4.2009 -0.6790 H 0 0 0 0 0 0 8.3728 -4.1924 -3.0263 H 0 0 0 0 0 0 7.6017 -2.4919 -4.6725 H 0 0 0 0 0 0 5.8898 -0.7625 -4.0078 H 0 0 0 0 0 0 1.8745 4.0645 0.3376 H 0 0 0 0 0 0 -0.8768 7.3527 1.7452 H 0 0 0 0 0 0 -3.8079 3.8889 3.3955 H 0 0 0 0 0 0 -3.7252 2.3809 0.6628 H 0 0 0 0 0 0 -4.7854 2.0154 2.1160 H 0 0 0 0 0 0 -5.7847 4.3167 1.9396 H 0 0 0 0 0 0 -4.6985 4.6703 0.5006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 33 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC02254096 > 30.4289 > 6.65951e-05 > 1 $$$$ ZINC02261226 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.5439 -5.1277 -8.7117 C 0 0 0 0 0 0 -4.6988 -5.6268 -8.0534 O 0 0 0 0 0 0 -5.1643 -4.9491 -6.9504 C 0 0 0 0 0 0 -4.5745 -3.7756 -6.4225 C 0 0 0 0 0 0 -5.1195 -3.1464 -5.2838 C 0 0 0 0 0 0 -6.2617 -3.6637 -4.6263 C 0 0 0 0 0 0 -6.8474 -4.8377 -5.1923 C 0 0 0 0 0 0 -6.3087 -5.4715 -6.3240 C 0 0 0 0 0 0 -7.9566 -5.1244 -4.4188 N 0 0 0 0 0 0 -8.6067 -5.8871 -4.5511 H 0 0 0 0 0 0 -8.1152 -4.1993 -3.4003 C 0 0 0 0 0 0 -7.0710 -3.3109 -3.4821 C 0 0 0 0 0 0 -6.9154 -2.2096 -2.5974 N 0 0 0 0 0 0 -5.7699 -1.6942 -2.1341 C 0 0 0 0 0 0 -4.6431 -2.0707 -2.4515 O 0 0 0 0 0 0 -5.8671 -0.5686 -1.1116 C 0 0 0 0 0 0 -4.0596 1.1109 -1.4391 C 0 0 0 0 0 0 -2.5619 1.3741 -1.2069 C 0 0 0 0 0 0 -2.2094 1.2967 0.2129 N 0 0 0 0 0 0 -2.6690 0.0879 0.9017 C 0 0 0 0 0 0 -4.1678 -0.1681 0.6719 C 0 0 0 0 0 0 -1.3241 2.1555 0.7827 C 0 0 0 0 0 0 -1.4555 2.5293 2.1409 C 0 0 0 0 0 0 -0.5402 3.4215 2.7334 C 0 0 0 0 0 0 0.5200 3.9522 1.9756 C 0 0 0 0 0 0 0.6620 3.5895 0.6244 C 0 0 0 0 0 0 -0.2540 2.6984 0.0325 C 0 0 0 0 0 0 1.9585 4.2340 -0.3113 Cl 0 0 0 0 0 0 -9.2498 -4.2991 -2.4783 C 0 0 0 0 0 0 -9.4285 -3.4793 -1.5750 O 0 0 0 0 0 0 -10.0421 -5.3537 -2.7343 O 0 0 0 0 0 0 -11.1843 -5.5736 -1.9243 C 0 0 0 0 0 0 -3.3042 -5.7735 -9.5564 H 0 0 0 0 0 0 -3.7110 -4.1230 -9.1021 H 0 0 0 0 0 0 -2.6789 -5.1195 -8.0473 H 0 0 0 0 0 0 -3.6985 -3.3378 -6.8772 H 0 0 0 0 0 0 -4.6475 -2.2532 -4.9118 H 0 0 0 0 0 0 -6.7691 -6.3601 -6.7285 H 0 0 0 0 0 0 -7.7766 -1.9035 -2.1619 H 0 0 0 0 0 0 -6.3917 -0.9486 -0.2333 H 0 0 0 0 0 0 -6.4586 0.2572 -1.5108 H 0 0 0 0 0 0 -4.6444 1.9464 -1.0499 H 0 0 0 0 0 0 -4.2570 1.0557 -2.5112 H 0 0 0 0 0 0 -2.3161 2.3581 -1.6115 H 0 0 0 0 0 0 -1.9574 0.6527 -1.7605 H 0 0 0 0 0 0 -2.0870 -0.7560 0.5258 H 0 0 0 0 0 0 -2.4629 0.1248 1.9721 H 0 0 0 0 0 0 -4.7585 0.5896 1.1899 H 0 0 0 0 0 0 -4.4384 -1.1343 1.1014 H 0 0 0 0 0 0 -2.2673 2.1566 2.7470 H 0 0 0 0 0 0 -0.6515 3.7038 3.7706 H 0 0 0 0 0 0 1.2243 4.6369 2.4273 H 0 0 0 0 0 0 -0.1023 2.4307 -1.0019 H 0 0 0 0 0 0 -10.8995 -5.7229 -0.8819 H 0 0 0 0 0 0 -11.8699 -4.7270 -1.9798 H 0 0 0 0 0 0 -11.7149 -6.4636 -2.2626 H 0 0 0 0 0 0 -4.4867 -0.1439 -0.7752 N 0 3 0 0 0 0 -3.9369 -0.8824 -1.2121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 57 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02261226 > 14.9168 > 0.000111758 > 1 $$$$ ZINC02262800 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.4187 6.2141 -0.3271 C 0 0 0 0 0 0 -1.7225 5.6922 -0.2952 C 0 0 0 0 0 0 -1.9159 4.3002 -0.2310 C 0 0 0 0 0 0 -0.8223 3.4092 -0.1970 C 0 0 0 0 0 0 0.5092 3.9433 -0.2269 C 0 0 0 0 0 0 0.6835 5.3411 -0.2927 C 0 0 0 0 0 0 1.6076 3.1453 -0.1940 N 0 0 0 0 0 0 1.3994 1.8239 -0.1317 C 0 0 0 0 0 0 2.3473 0.7597 -0.0783 C 0 0 0 0 0 0 1.5643 -0.3727 -0.0138 C 0 0 0 0 0 0 0.1991 -0.0592 -0.0248 N 0 0 0 0 0 0 0.0763 1.3236 -0.0951 C 0 0 0 0 0 0 -1.0613 2.0741 -0.1367 N 0 0 0 0 0 0 -0.9201 -0.9826 0.0033 C 0 0 0 0 0 0 -1.5311 -1.1342 -1.4016 C 0 0 0 0 0 0 -2.8027 -1.9988 -1.4200 C 0 0 0 0 0 0 -4.0896 -0.8783 -3.2322 C 0 0 0 0 0 0 -4.6878 -1.0570 -4.6403 C 0 0 0 0 0 0 -5.5532 -2.1833 -4.6314 O 0 0 0 0 0 0 -4.8809 -3.3964 -4.3266 C 0 0 0 0 0 0 -4.2920 -3.2929 -2.9069 C 0 0 0 0 0 0 2.0364 -1.6877 0.0392 N 0 0 0 0 0 0 3.8218 0.9227 -0.1185 C 0 0 0 0 0 0 4.3583 1.6886 -0.9163 O 0 0 0 0 0 0 4.4952 0.1887 0.7855 N 0 0 0 0 0 0 5.8941 0.0917 1.0196 C 0 0 0 0 0 0 6.3048 -0.4577 2.2540 C 0 0 0 0 0 0 7.6736 -0.6044 2.5516 C 0 0 0 0 0 0 8.6456 -0.2100 1.6142 C 0 0 0 0 0 0 8.2474 0.3291 0.3776 C 0 0 0 0 0 0 6.8793 0.4772 0.0769 C 0 0 0 0 0 0 10.3204 -0.3939 1.9787 Cl 0 0 0 0 0 0 -0.2600 7.2823 -0.3751 H 0 0 0 0 0 0 -2.5728 6.3590 -0.3171 H 0 0 0 0 0 0 -2.9216 3.9090 -0.2024 H 0 0 0 0 0 0 1.6846 5.7473 -0.3160 H 0 0 0 0 0 0 -0.5920 -1.9428 0.4009 H 0 0 0 0 0 0 -1.6586 -0.5896 0.7040 H 0 0 0 0 0 0 -1.7531 -0.1363 -1.7799 H 0 0 0 0 0 0 -0.7785 -1.5545 -2.0705 H 0 0 0 0 0 0 -2.5406 -2.9922 -1.0505 H 0 0 0 0 0 0 -3.5461 -1.6018 -0.7253 H 0 0 0 0 0 0 -4.8874 -0.6272 -2.5302 H 0 0 0 0 0 0 -3.4077 -0.0276 -3.2461 H 0 0 0 0 0 0 -3.9061 -1.1832 -5.3914 H 0 0 0 0 0 0 -5.2598 -0.1722 -4.9229 H 0 0 0 0 0 0 -4.1042 -3.5978 -5.0666 H 0 0 0 0 0 0 -5.5936 -4.2204 -4.3814 H 0 0 0 0 0 0 -3.7483 -4.2100 -2.6728 H 0 0 0 0 0 0 -5.1047 -3.2145 -2.1815 H 0 0 0 0 0 0 1.4615 -2.5123 0.1331 H 0 0 0 0 0 0 3.0152 -1.9191 -0.0909 H 0 0 0 0 0 0 3.9013 -0.3208 1.4203 H 0 0 0 0 0 0 5.5769 -0.7647 2.9907 H 0 0 0 0 0 0 7.9826 -1.0186 3.5002 H 0 0 0 0 0 0 8.9940 0.6292 -0.3431 H 0 0 0 0 0 0 6.6152 0.8859 -0.8870 H 0 0 0 0 0 0 -3.3927 -2.1153 -2.7821 N 0 3 0 0 0 0 -2.6233 -2.2737 -3.4201 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 58 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC02262800 > 108.531 > 5.13189e-05 > 1 $$$$ ZINC02264054 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.3942 13.0847 -1.8548 C 0 0 0 0 0 0 -1.6775 14.0422 -0.7085 C 0 0 0 0 0 0 -1.8626 15.4131 -0.9888 C 0 0 0 0 0 0 -2.1254 16.3242 0.0497 C 0 0 0 0 0 0 -2.2094 15.8693 1.3764 C 0 0 0 0 0 0 -2.0273 14.5041 1.6666 C 0 0 0 0 0 0 -1.7501 13.5796 0.6296 C 0 0 0 0 0 0 -1.5771 12.1878 0.8631 N 0 0 0 0 0 0 -1.2545 11.5320 1.9913 C 0 0 0 0 0 0 -1.0550 12.0689 3.0775 O 0 0 0 0 0 0 -1.1340 10.0127 1.8789 C 0 0 0 0 0 0 -0.8518 9.3996 0.1805 S 0 0 0 0 0 0 -0.7577 7.6739 0.5324 C 0 0 0 0 0 0 -1.0134 7.0957 1.7062 N 0 0 0 0 0 0 -0.7966 5.7355 1.5149 N 0 0 0 0 0 0 -0.4328 5.5734 0.2343 C 0 0 0 0 0 0 -0.4007 6.7680 -0.3868 N 0 0 0 0 0 0 -0.0173 7.0463 -1.7210 N 0 0 0 0 0 0 -0.1081 4.2715 -0.3483 C 0 0 0 0 0 0 -0.5242 3.9294 -1.6527 C 0 0 0 0 0 0 -0.1944 2.6725 -2.1927 C 0 0 0 0 0 0 0.5513 1.7495 -1.4346 C 0 0 0 0 0 0 0.9746 2.0755 -0.1219 C 0 0 0 0 0 0 0.6340 3.3371 0.4052 C 0 0 0 0 0 0 1.7037 1.2429 0.7021 O 0 0 0 0 0 0 2.1093 -0.0433 0.2452 C 0 0 0 0 0 0 3.3458 0.0817 -0.6597 C 0 0 0 0 0 0 2.4204 -0.8704 1.4966 C 0 0 0 0 0 0 -2.3887 18.2816 -0.3682 Br 0 0 0 0 0 0 -2.1924 12.3471 -1.9430 H 0 0 0 0 0 0 -1.3212 13.6128 -2.8060 H 0 0 0 0 0 0 -0.4508 12.5621 -1.6923 H 0 0 0 0 0 0 -1.8051 15.7803 -2.0028 H 0 0 0 0 0 0 -2.4170 16.5689 2.1724 H 0 0 0 0 0 0 -2.1127 14.1893 2.6958 H 0 0 0 0 0 0 -1.6263 11.5929 0.0500 H 0 0 0 0 0 0 -2.0470 9.5701 2.2787 H 0 0 0 0 0 0 -0.3140 9.6828 2.5182 H 0 0 0 0 0 0 -0.0710 8.0499 -1.8329 H 0 0 0 0 0 0 0.9550 6.7857 -1.8080 H 0 0 0 0 0 0 -1.1054 4.6260 -2.2396 H 0 0 0 0 0 0 -0.5167 2.4129 -3.1907 H 0 0 0 0 0 0 0.7837 0.7980 -1.8862 H 0 0 0 0 0 0 0.9485 3.5903 1.4079 H 0 0 0 0 0 0 1.2973 -0.5477 -0.2793 H 0 0 0 0 0 0 3.6893 -0.8985 -0.9907 H 0 0 0 0 0 0 3.1413 0.6750 -1.5500 H 0 0 0 0 0 0 4.1690 0.5620 -0.1302 H 0 0 0 0 0 0 1.5409 -0.9501 2.1361 H 0 0 0 0 0 0 2.7335 -1.8814 1.2355 H 0 0 0 0 0 0 3.2161 -0.4127 2.0851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02264054 > 7.83241 > 7.0844e-05 > 1 $$$$ ZINC02291727 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -3.8829 5.2180 -4.6928 C 0 0 0 0 0 0 -2.5911 4.8794 -5.1287 C 0 0 0 0 0 0 -1.7350 4.1566 -4.2783 C 0 0 0 0 0 0 -2.1468 3.7616 -2.9886 C 0 0 0 0 0 0 -3.4659 4.1060 -2.5431 C 0 0 0 0 0 0 -4.3104 4.8311 -3.4096 C 0 0 0 0 0 0 -3.9287 3.7555 -1.3137 N 0 0 0 0 0 0 -3.0843 3.0836 -0.5177 C 0 0 0 0 0 0 -3.2991 2.5931 0.8043 C 0 0 0 0 0 0 -2.1090 1.9759 1.1215 C 0 0 0 0 0 0 -1.1923 2.0400 0.0603 N 0 0 0 0 0 0 -1.7885 2.7482 -0.9811 C 0 0 0 0 0 0 -1.2854 3.0662 -2.2073 N 0 0 0 0 0 0 0.1162 1.5018 0.0319 C 0 0 0 0 0 0 0.3275 0.1302 0.2937 C 0 0 0 0 0 0 1.6316 -0.4027 0.2645 C 0 0 0 0 0 0 2.7269 0.4335 -0.0283 C 0 0 0 0 0 0 2.5192 1.8006 -0.2943 C 0 0 0 0 0 0 1.2169 2.3342 -0.2647 C 0 0 0 0 0 0 3.8607 2.8223 -0.6534 Cl 0 0 0 0 0 0 -1.8138 1.3586 2.3430 N 0 0 0 0 0 0 -4.5463 2.7597 1.5860 C 0 0 0 0 0 0 -5.2354 3.7788 1.5538 O 0 0 0 0 0 0 -4.9415 1.7010 2.3061 N 0 0 0 0 0 0 -6.1659 1.6747 3.0977 C 0 0 0 0 0 0 -7.4261 1.6209 2.2000 C 0 0 0 0 0 0 -9.0156 0.7296 3.9061 C 0 0 0 0 0 0 -10.3420 1.0072 4.6402 C 0 0 0 0 0 0 -11.3690 1.2040 3.6794 O 0 0 0 0 0 0 -11.1367 2.3282 2.8427 C 0 0 0 0 0 0 -9.8406 2.0897 2.0469 C 0 0 0 0 0 0 -4.5449 5.7754 -5.3402 H 0 0 0 0 0 0 -2.2540 5.1736 -6.1125 H 0 0 0 0 0 0 -0.7422 3.9001 -4.6185 H 0 0 0 0 0 0 -5.3035 5.0973 -3.0798 H 0 0 0 0 0 0 -0.5116 -0.5156 0.5103 H 0 0 0 0 0 0 1.7936 -1.4529 0.4609 H 0 0 0 0 0 0 3.7285 0.0281 -0.0544 H 0 0 0 0 0 0 1.0653 3.3827 -0.4769 H 0 0 0 0 0 0 -0.8665 1.0328 2.5016 H 0 0 0 0 0 0 -2.2767 1.6083 3.2060 H 0 0 0 0 0 0 -4.3193 0.9015 2.3012 H 0 0 0 0 0 0 -6.1169 0.8070 3.7557 H 0 0 0 0 0 0 -6.1857 2.5578 3.7400 H 0 0 0 0 0 0 -7.3651 2.3991 1.4373 H 0 0 0 0 0 0 -7.4624 0.6741 1.6576 H 0 0 0 0 0 0 -9.0908 -0.2166 3.3662 H 0 0 0 0 0 0 -8.2227 0.6096 4.6448 H 0 0 0 0 0 0 -10.2603 1.8785 5.2926 H 0 0 0 0 0 0 -10.6074 0.1601 5.2740 H 0 0 0 0 0 0 -11.0768 3.2414 3.4377 H 0 0 0 0 0 0 -11.9816 2.4462 2.1630 H 0 0 0 0 0 0 -9.6354 2.9604 1.4208 H 0 0 0 0 0 0 -9.9793 1.2431 1.3711 H 0 0 0 0 0 0 -8.6912 1.8265 2.9537 N 0 3 0 0 0 0 -8.5569 2.6736 3.4913 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02291727 > 106.321 > 9.50087e-05 > 1 $$$$ ZINC02304935 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.6210 -9.2156 3.4207 C 0 0 0 0 0 0 2.9068 -9.3120 2.1970 O 0 0 0 0 0 0 2.0221 -8.3076 1.8746 C 0 0 0 0 0 0 1.3127 -8.4490 0.6667 C 0 0 0 0 0 0 0.3862 -7.4723 0.2547 C 0 0 0 0 0 0 0.1439 -6.3342 1.0523 C 0 0 0 0 0 0 0.8657 -6.1782 2.2594 C 0 0 0 0 0 0 1.7926 -7.1579 2.6696 C 0 0 0 0 0 0 -0.8356 -5.2981 0.5850 C 0 0 0 0 0 0 -1.0028 -5.0762 -0.6089 O 0 0 0 0 0 0 -1.4908 -4.6416 1.5534 N 0 0 0 0 0 0 -2.6341 -3.8061 1.4175 C 0 0 0 0 0 0 -3.7102 -4.1529 2.2653 C 0 0 0 0 0 0 -4.8927 -3.3955 2.2870 C 0 0 0 0 0 0 -5.0026 -2.2611 1.4725 C 0 0 0 0 0 0 -3.9351 -1.8895 0.6393 C 0 0 0 0 0 0 -2.7378 -2.6476 0.5772 C 0 0 0 0 0 0 -1.6027 -2.1380 -0.3308 C 0 0 1 0 0 0 -0.6886 -2.6518 -0.0399 H 0 0 0 0 0 0 -1.8017 -2.3337 -1.8389 C 0 0 0 0 0 0 -3.0223 -2.0333 -2.4923 C 0 0 0 0 0 0 -3.1435 -2.1821 -3.8874 C 0 0 0 0 0 0 -2.0504 -2.6318 -4.6488 C 0 0 0 0 0 0 -0.8350 -2.9392 -4.0130 C 0 0 0 0 0 0 -0.7122 -2.7894 -2.6190 C 0 0 0 0 0 0 -0.0958 -0.1676 -0.6620 C 0 0 0 0 0 0 0.1104 1.2154 -0.0572 C 0 0 0 0 0 0 -0.6051 1.6091 0.8643 O 0 0 0 0 0 0 1.1115 1.8851 -0.6223 O 0 0 0 0 0 0 1.4237 3.1920 -0.1626 C 0 0 0 0 0 0 -6.6746 -1.1356 1.5076 Br 0 0 0 0 0 0 2.9451 -9.1916 4.2766 H 0 0 0 0 0 0 4.2620 -10.0902 3.5324 H 0 0 0 0 0 0 4.2621 -8.3334 3.4398 H 0 0 0 0 0 0 1.4850 -9.3194 0.0494 H 0 0 0 0 0 0 -0.1418 -7.6036 -0.6802 H 0 0 0 0 0 0 0.7307 -5.3073 2.8830 H 0 0 0 0 0 0 2.3224 -7.0053 3.5978 H 0 0 0 0 0 0 -1.3367 -5.0481 2.4656 H 0 0 0 0 0 0 -3.6485 -5.0210 2.9079 H 0 0 0 0 0 0 -5.7135 -3.6785 2.9315 H 0 0 0 0 0 0 -4.0711 -0.9949 0.0519 H 0 0 0 0 0 0 -3.8966 -1.6982 -1.9598 H 0 0 0 0 0 0 -4.0816 -1.9617 -4.3788 H 0 0 0 0 0 0 -2.1490 -2.7560 -5.7187 H 0 0 0 0 0 0 -0.0013 -3.3047 -4.5971 H 0 0 0 0 0 0 0.2275 -3.0567 -2.1560 H 0 0 0 0 0 0 -0.1921 -0.0919 -1.7462 H 0 0 0 0 0 0 0.7685 -0.7927 -0.4348 H 0 0 0 0 0 0 2.2630 3.5959 -0.7292 H 0 0 0 0 0 0 0.5742 3.8648 -0.2896 H 0 0 0 0 0 0 1.7015 3.1799 0.8924 H 0 0 0 0 0 0 -1.3258 -0.7175 -0.0525 N 0 3 0 0 0 0 -1.2472 -0.5690 0.9443 H 0 0 0 0 0 0 -2.0988 -0.1563 -0.3749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC02304935 > 18_R_53_17_20_19 > -6.60306 > 5.16478e-05 > 1 > 18_R_53_17_20_19 $$$$ ZINC02304936 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.2061 -7.4963 -2.2643 C 0 0 0 0 0 0 4.4236 -7.4839 -1.0793 O 0 0 0 0 0 0 3.5181 -6.4617 -0.9035 C 0 0 0 0 0 0 2.7415 -6.4955 0.2704 C 0 0 0 0 0 0 1.7893 -5.4929 0.5356 C 0 0 0 0 0 0 1.5888 -4.4369 -0.3782 C 0 0 0 0 0 0 2.3777 -4.3884 -1.5519 C 0 0 0 0 0 0 3.3302 -5.3938 -1.8150 C 0 0 0 0 0 0 0.5804 -3.3705 -0.0666 C 0 0 0 0 0 0 0.3445 -3.0390 1.0897 O 0 0 0 0 0 0 -0.0209 -2.8137 -1.1281 N 0 0 0 0 0 0 -1.1731 -1.9795 -1.1362 C 0 0 0 0 0 0 -2.1978 -2.4141 -2.0071 C 0 0 0 0 0 0 -3.3800 -1.6728 -2.1668 C 0 0 0 0 0 0 -3.5403 -0.4680 -1.4703 C 0 0 0 0 0 0 -2.5235 -0.0102 -0.6168 C 0 0 0 0 0 0 -1.3290 -0.7483 -0.4160 C 0 0 0 0 0 0 -0.2494 -0.1454 0.5026 C 0 0 2 0 0 0 0.6817 -0.6759 0.3135 H 0 0 0 0 0 0 -0.5335 -0.2005 2.0088 C 0 0 0 0 0 0 -1.7905 0.1488 2.5610 C 0 0 0 0 0 0 -1.9906 0.1305 3.9548 C 0 0 0 0 0 0 -0.9411 -0.2359 4.8157 C 0 0 0 0 0 0 0.3098 -0.5906 4.2814 C 0 0 0 0 0 0 0.5114 -0.5711 2.8886 C 0 0 0 0 0 0 1.2289 1.8610 0.7313 C 0 0 0 0 0 0 1.4641 3.1829 0.0115 C 0 0 0 0 0 0 0.8009 3.4819 -0.9819 O 0 0 0 0 0 0 2.4288 3.9117 0.5666 O 0 0 0 0 0 0 2.7619 5.1725 0.0042 C 0 0 0 0 0 0 -5.2118 0.6341 -1.7056 Br 0 0 0 0 0 0 4.5801 -7.5589 -3.1555 H 0 0 0 0 0 0 5.8439 -6.6140 -2.3302 H 0 0 0 0 0 0 5.8556 -8.3717 -2.2567 H 0 0 0 0 0 0 2.8815 -7.3025 0.9757 H 0 0 0 0 0 0 1.2093 -5.5407 1.4473 H 0 0 0 0 0 0 2.2754 -3.5811 -2.2614 H 0 0 0 0 0 0 3.9115 -5.3242 -2.7219 H 0 0 0 0 0 0 0.1866 -3.3026 -1.9877 H 0 0 0 0 0 0 -2.0963 -3.3381 -2.5605 H 0 0 0 0 0 0 -4.1616 -2.0224 -2.8271 H 0 0 0 0 0 0 -2.6961 0.9343 -0.1249 H 0 0 0 0 0 0 -2.6342 0.4245 1.9507 H 0 0 0 0 0 0 -2.9560 0.3876 4.3695 H 0 0 0 0 0 0 -1.1001 -0.2600 5.8852 H 0 0 0 0 0 0 1.1101 -0.8921 4.9434 H 0 0 0 0 0 0 1.4769 -0.8722 2.5067 H 0 0 0 0 0 0 1.0706 2.0372 1.7964 H 0 0 0 0 0 0 2.1070 1.2251 0.6132 H 0 0 0 0 0 0 3.0996 5.0639 -1.0275 H 0 0 0 0 0 0 1.9041 5.8464 0.0191 H 0 0 0 0 0 0 3.5661 5.6353 0.5767 H 0 0 0 0 0 0 0.0376 1.2452 0.1078 N 0 3 0 0 0 0 -0.7546 1.8271 0.3317 H 0 0 0 0 0 0 0.1725 1.3002 -0.8925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC02304936 > 18_S_53_17_20_19 > -6.60306 > 8.26235e-05 > 1 > 18_S_53_17_20_19 $$$$ ZINC02305514 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -7.5263 8.2151 -2.1631 C 0 0 0 0 0 0 -6.1902 7.7223 -2.1708 O 0 0 0 0 0 0 -6.0086 6.3548 -2.1868 C 0 0 0 0 0 0 -7.0497 5.4155 -1.9815 C 0 0 0 0 0 0 -6.7725 4.0345 -1.9544 C 0 0 0 0 0 0 -5.4547 3.5686 -2.1276 C 0 0 0 0 0 0 -4.4239 4.4986 -2.3772 C 0 0 0 0 0 0 -4.6927 5.8822 -2.3931 C 0 0 0 0 0 0 -3.5594 6.8675 -2.6215 C 0 0 0 0 0 0 -2.5936 8.9786 -1.7695 C 0 0 0 0 0 0 -2.5062 9.9100 -0.5475 C 0 0 0 0 0 0 -1.9693 9.1774 0.5439 O 0 0 0 0 0 0 -2.7925 8.0889 0.9400 C 0 0 0 0 0 0 -2.9006 7.0950 -0.2309 C 0 0 0 0 0 0 -5.1658 2.1264 -2.0235 C 0 0 0 0 0 0 -4.3632 1.5915 -1.1589 N 0 0 0 0 0 0 -3.7555 2.3448 -0.1817 N 0 0 0 0 0 0 -4.5207 2.6884 0.9768 C 0 0 0 0 0 0 -4.1077 3.4948 1.9218 N 0 0 0 0 0 0 -2.7898 3.9578 1.8044 C 0 0 0 0 0 0 -2.0388 4.8349 2.6488 C 0 0 0 0 0 0 -2.2898 5.5494 3.8399 C 0 0 0 0 0 0 -1.2998 6.3731 4.4094 C 0 0 0 0 0 0 -0.0325 6.4890 3.8057 C 0 0 0 0 0 0 0.2518 5.7842 2.6195 C 0 0 0 0 0 0 -0.7403 4.9688 2.0496 C 0 0 0 0 0 0 -0.7594 4.1904 0.9003 N 0 0 0 0 0 0 0.0001 3.9894 0.2624 H 0 0 0 0 0 0 -1.9961 3.5920 0.7717 C 0 0 0 0 0 0 -2.4495 2.7222 -0.3111 C 0 0 0 0 0 0 -1.7202 2.4936 -1.2772 O 0 0 0 0 0 0 -1.7121 7.4133 6.0869 Br 0 0 0 0 0 0 -8.0381 7.9682 -1.2318 H 0 0 0 0 0 0 -7.5130 9.3016 -2.2510 H 0 0 0 0 0 0 -8.1027 7.8260 -3.0041 H 0 0 0 0 0 0 -8.0726 5.7250 -1.8233 H 0 0 0 0 0 0 -7.5776 3.3345 -1.7760 H 0 0 0 0 0 0 -3.4181 4.1399 -2.5488 H 0 0 0 0 0 0 -2.6227 6.3471 -2.8306 H 0 0 0 0 0 0 -3.8031 7.4445 -3.5157 H 0 0 0 0 0 0 -1.5888 8.6803 -2.0756 H 0 0 0 0 0 0 -3.0341 9.5189 -2.6094 H 0 0 0 0 0 0 -3.4840 10.3199 -0.2879 H 0 0 0 0 0 0 -1.8528 10.7565 -0.7628 H 0 0 0 0 0 0 -3.7761 8.4465 1.2495 H 0 0 0 0 0 0 -2.3430 7.6089 1.8082 H 0 0 0 0 0 0 -3.5631 6.2758 0.0535 H 0 0 0 0 0 0 -1.9216 6.6533 -0.4260 H 0 0 0 0 0 0 -5.6801 1.4645 -2.7217 H 0 0 0 0 0 0 -5.5123 2.2320 1.0029 H 0 0 0 0 0 0 -3.2521 5.4586 4.3209 H 0 0 0 0 0 0 0.7194 7.1181 4.2625 H 0 0 0 0 0 0 1.2284 5.8673 2.1652 H 0 0 0 0 0 0 -3.4017 7.7729 -1.4570 N 0 3 0 0 0 0 -4.3476 8.0868 -1.2667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02305514 > 51.2477 > 0.000154737 > 1 $$$$ ZINC02309506 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.0456 8.4115 2.9761 C 0 0 0 0 0 0 2.1022 8.1635 2.0554 O 0 0 0 0 0 0 2.8118 6.9889 2.1810 C 0 0 0 0 0 0 2.6496 6.0809 3.2578 C 0 0 0 0 0 0 3.4225 4.9055 3.3269 C 0 0 0 0 0 0 4.3684 4.6195 2.3249 C 0 0 0 0 0 0 4.5439 5.5254 1.2602 C 0 0 0 0 0 0 3.7665 6.6986 1.1784 C 0 0 0 0 0 0 3.9593 7.6302 -0.0079 C 0 0 0 0 0 0 4.8859 9.5680 1.2462 C 0 0 0 0 0 0 6.1433 10.4249 1.4792 C 0 0 0 0 0 0 6.6262 11.0735 0.1755 C 0 0 0 0 0 0 6.8324 10.0009 -0.9018 C 0 0 0 0 0 0 5.5590 9.1591 -1.0949 C 0 0 0 0 0 0 5.1684 3.3881 2.3857 C 0 0 0 0 0 0 5.0189 2.3723 1.5999 N 0 0 0 0 0 0 3.9791 2.3019 0.6926 N 0 0 0 0 0 0 2.7935 1.7555 1.1251 C 0 0 0 0 0 0 2.5188 1.4671 2.2936 O 0 0 0 0 0 0 1.7954 1.5697 0.0732 C 0 0 0 0 0 0 2.0160 1.8938 -1.2109 C 0 0 0 0 0 0 0.8507 1.5928 -1.9807 C 0 0 0 0 0 0 0.4632 1.7007 -3.3341 C 0 0 0 0 0 0 -0.8190 1.2940 -3.7500 C 0 0 0 0 0 0 -1.7386 0.7676 -2.8219 C 0 0 0 0 0 0 -1.3822 0.6456 -1.4642 C 0 0 0 0 0 0 -0.1032 1.0547 -1.0501 C 0 0 0 0 0 0 0.5179 1.0598 0.1952 N 0 0 0 0 0 0 0.1519 0.7332 1.0795 H 0 0 0 0 0 0 -1.1677 1.4131 -5.0506 F 0 0 0 0 0 0 3.2668 2.4388 -1.5527 N 0 0 0 0 0 0 3.4588 2.6714 -2.5159 H 0 0 0 0 0 0 4.2293 2.6640 -0.6229 C 0 0 0 0 0 0 5.2604 3.2398 -0.9748 O 0 0 0 0 0 0 0.3000 7.6150 2.9553 H 0 0 0 0 0 0 1.4210 8.5272 3.9938 H 0 0 0 0 0 0 0.5407 9.3392 2.7062 H 0 0 0 0 0 0 1.9347 6.2566 4.0484 H 0 0 0 0 0 0 3.2757 4.2144 4.1467 H 0 0 0 0 0 0 5.2743 5.2989 0.4955 H 0 0 0 0 0 0 4.1245 7.0054 -0.8878 H 0 0 0 0 0 0 3.0501 8.1975 -0.2154 H 0 0 0 0 0 0 4.0431 10.2051 0.9705 H 0 0 0 0 0 0 4.6180 9.0894 2.1887 H 0 0 0 0 0 0 6.9407 9.8122 1.9038 H 0 0 0 0 0 0 5.9331 11.1987 2.2201 H 0 0 0 0 0 0 7.5555 11.6200 0.3473 H 0 0 0 0 0 0 5.8977 11.8112 -0.1664 H 0 0 0 0 0 0 7.6714 9.3583 -0.6283 H 0 0 0 0 0 0 7.1121 10.4750 -1.8446 H 0 0 0 0 0 0 5.7564 8.3805 -1.8343 H 0 0 0 0 0 0 4.7596 9.7819 -1.5020 H 0 0 0 0 0 0 5.9437 3.3339 3.1507 H 0 0 0 0 0 0 1.1512 2.0946 -4.0645 H 0 0 0 0 0 0 -2.7173 0.4576 -3.1610 H 0 0 0 0 0 0 -2.0889 0.2392 -0.7561 H 0 0 0 0 0 0 5.1129 8.5454 0.1856 N 0 3 0 0 0 0 5.8731 7.9628 0.5068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 14 57 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02309506 > 51.2085 > 6.4371e-05 > 1 $$$$ ZINC02309507 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 8.7120 -1.9708 0.1871 C 0 0 0 0 0 0 7.5041 -2.7046 0.3569 O 0 0 0 0 0 0 6.3124 -2.0125 0.3203 C 0 0 0 0 0 0 6.2254 -0.6000 0.2824 C 0 0 0 0 0 0 4.9717 0.0385 0.2616 C 0 0 0 0 0 0 3.7789 -0.7167 0.2756 C 0 0 0 0 0 0 3.8633 -2.1242 0.3171 C 0 0 0 0 0 0 5.1190 -2.7717 0.3435 C 0 0 0 0 0 0 5.1779 -4.2917 0.3762 C 0 0 0 0 0 0 6.2656 -4.5167 2.6080 C 0 0 0 0 0 0 6.0736 -5.0168 4.0513 C 0 0 0 0 0 0 5.7472 -6.5150 4.0856 C 0 0 0 0 0 0 4.5361 -6.8096 3.1920 C 0 0 0 0 0 0 4.7644 -6.2859 1.7633 C 0 0 0 0 0 0 2.4572 -0.0705 0.2437 C 0 0 0 0 0 0 2.3220 1.2118 0.2324 N 0 0 0 0 0 0 1.0555 1.7531 0.1968 N 0 0 0 0 0 0 0.5582 2.2566 1.3735 C 0 0 0 0 0 0 1.0949 2.1522 2.4814 O 0 0 0 0 0 0 -0.7345 2.9283 1.2453 C 0 0 0 0 0 0 -1.3868 3.0433 0.0771 C 0 0 0 0 0 0 -2.6133 3.7452 0.2878 C 0 0 0 0 0 0 -3.7001 4.1679 -0.5083 C 0 0 0 0 0 0 -4.7825 4.8644 0.0629 C 0 0 0 0 0 0 -4.7996 5.1534 1.4414 C 0 0 0 0 0 0 -3.7304 4.7454 2.2633 C 0 0 0 0 0 0 -2.6515 4.0495 1.6918 C 0 0 0 0 0 0 -1.4821 3.5296 2.2387 N 0 0 0 0 0 0 -1.1696 3.5676 3.1990 H 0 0 0 0 0 0 -5.8125 5.2573 -0.7196 F 0 0 0 0 0 0 -0.7926 2.4908 -1.0721 N 0 0 0 0 0 0 -1.2615 2.5695 -1.9630 H 0 0 0 0 0 0 0.4054 1.8554 -1.0266 C 0 0 0 0 0 0 0.8579 1.3712 -2.0636 O 0 0 0 0 0 0 8.7167 -1.4176 -0.7536 H 0 0 0 0 0 0 8.8784 -1.2781 1.0132 H 0 0 0 0 0 0 9.5549 -2.6616 0.1645 H 0 0 0 0 0 0 7.1053 0.0263 0.2682 H 0 0 0 0 0 0 4.9350 1.1193 0.2281 H 0 0 0 0 0 0 2.9515 -2.7050 0.3139 H 0 0 0 0 0 0 4.3478 -4.6646 -0.2264 H 0 0 0 0 0 0 6.0827 -4.6571 -0.1133 H 0 0 0 0 0 0 7.1624 -4.9614 2.1719 H 0 0 0 0 0 0 6.4368 -3.4406 2.6441 H 0 0 0 0 0 0 5.2757 -4.4541 4.5394 H 0 0 0 0 0 0 6.9762 -4.8227 4.6340 H 0 0 0 0 0 0 5.5478 -6.8346 5.1104 H 0 0 0 0 0 0 6.6102 -7.0927 3.7487 H 0 0 0 0 0 0 3.6403 -6.3574 3.6216 H 0 0 0 0 0 0 4.3488 -7.8850 3.1691 H 0 0 0 0 0 0 3.8696 -6.4768 1.1679 H 0 0 0 0 0 0 5.5782 -6.8400 1.2906 H 0 0 0 0 0 0 1.5716 -0.7081 0.2263 H 0 0 0 0 0 0 -3.7078 3.9596 -1.5662 H 0 0 0 0 0 0 -5.6389 5.6903 1.8606 H 0 0 0 0 0 0 -3.7468 4.9698 3.3192 H 0 0 0 0 0 0 5.0811 -4.8313 1.7584 N 0 3 0 0 0 0 4.2961 -4.3598 2.1842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 14 57 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02309507 > 48.5406 > 9.16076e-05 > 1 $$$$ ZINC02314295 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.0606 8.4084 2.9865 C 0 0 0 0 0 0 2.1134 8.1611 2.0612 O 0 0 0 0 0 0 2.8221 6.9853 2.1819 C 0 0 0 0 0 0 2.6629 6.0753 3.2573 C 0 0 0 0 0 0 3.4347 4.8988 3.3212 C 0 0 0 0 0 0 4.3765 4.6139 2.3151 C 0 0 0 0 0 0 4.5491 5.5217 1.2516 C 0 0 0 0 0 0 3.7728 6.6960 1.1751 C 0 0 0 0 0 0 3.9622 7.6298 -0.0100 C 0 0 0 0 0 0 4.8955 9.5641 1.2446 C 0 0 0 0 0 0 6.1546 10.4192 1.4746 C 0 0 0 0 0 0 6.6333 11.0699 0.1705 C 0 0 0 0 0 0 6.8345 9.9994 -0.9097 C 0 0 0 0 0 0 5.5594 9.1592 -1.0999 C 0 0 0 0 0 0 5.1753 3.3814 2.3702 C 0 0 0 0 0 0 5.0201 2.3667 1.5841 N 0 0 0 0 0 0 3.9754 2.2990 0.6822 N 0 0 0 0 0 0 2.7916 1.7530 1.1200 C 0 0 0 0 0 0 2.5229 1.4627 2.2895 O 0 0 0 0 0 0 1.7877 1.5701 0.0731 C 0 0 0 0 0 0 2.0018 1.8963 -1.2115 C 0 0 0 0 0 0 0.8321 1.5978 -1.9755 C 0 0 0 0 0 0 0.4378 1.7087 -3.3267 C 0 0 0 0 0 0 -0.8476 1.3039 -3.7370 C 0 0 0 0 0 0 -1.7628 0.7765 -2.8044 C 0 0 0 0 0 0 -1.3987 0.6519 -1.4492 C 0 0 0 0 0 0 -0.1172 1.0589 -1.0410 C 0 0 0 0 0 0 0.5105 1.0611 0.2010 N 0 0 0 0 0 0 0.1488 0.7332 1.0866 H 0 0 0 0 0 0 -1.3008 1.4592 -5.3920 Cl 0 0 0 0 0 0 3.2512 2.4408 -1.5589 N 0 0 0 0 0 0 3.4383 2.6751 -2.5227 H 0 0 0 0 0 0 4.2188 2.6634 -0.6339 C 0 0 0 0 0 0 5.2486 3.2388 -0.9904 O 0 0 0 0 0 0 1.4400 8.5215 4.0030 H 0 0 0 0 0 0 0.5559 9.3372 2.7203 H 0 0 0 0 0 0 0.3140 7.6128 2.9668 H 0 0 0 0 0 0 1.9512 6.2502 4.0509 H 0 0 0 0 0 0 3.2901 4.2063 4.1401 H 0 0 0 0 0 0 5.2763 5.2959 0.4836 H 0 0 0 0 0 0 4.1235 7.0066 -0.8918 H 0 0 0 0 0 0 3.0529 8.1985 -0.2130 H 0 0 0 0 0 0 4.0523 10.2026 0.9734 H 0 0 0 0 0 0 4.6307 9.0838 2.1871 H 0 0 0 0 0 0 6.9530 9.8048 1.8950 H 0 0 0 0 0 0 5.9480 11.1917 2.2179 H 0 0 0 0 0 0 7.5639 11.6151 0.3400 H 0 0 0 0 0 0 5.9043 11.8091 -0.1672 H 0 0 0 0 0 0 7.6738 9.3553 -0.6407 H 0 0 0 0 0 0 7.1111 10.4751 -1.8527 H 0 0 0 0 0 0 5.7533 8.3820 -1.8416 H 0 0 0 0 0 0 4.7592 9.7837 -1.5026 H 0 0 0 0 0 0 5.9547 3.3253 3.1309 H 0 0 0 0 0 0 1.1253 2.1039 -4.0573 H 0 0 0 0 0 0 -2.7446 0.4669 -3.1354 H 0 0 0 0 0 0 -2.1017 0.2449 -0.7376 H 0 0 0 0 0 0 5.1175 8.5434 0.1811 N 0 3 0 0 0 0 5.8783 7.9593 0.4982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 14 57 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02314295 > 52.372 > 7.24337e-05 > 1 $$$$ ZINC02342563 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 9.5197 -7.3575 6.9850 C 0 0 0 0 0 0 8.6832 -6.9796 5.9162 C 0 0 0 0 0 0 8.5329 -5.6175 5.5635 C 0 0 0 0 0 0 9.2421 -4.6443 6.3058 C 0 0 0 0 0 0 10.0804 -5.0216 7.3726 C 0 0 0 0 0 0 10.2198 -6.3786 7.7142 C 0 0 0 0 0 0 10.9395 -3.8149 8.2545 Cl 0 0 0 0 0 0 7.7282 -5.2519 4.5324 N 0 0 0 0 0 0 7.5518 -6.0844 3.3410 C 0 0 0 0 0 0 7.6250 -5.2487 2.0497 C 0 0 0 0 0 0 6.9507 -3.2317 3.3240 C 0 0 0 0 0 0 6.8521 -4.0805 4.6011 C 0 0 0 0 0 0 6.5933 -3.3081 0.8653 C 0 0 0 0 0 0 5.1225 -2.9957 0.6724 C 0 0 0 0 0 0 4.2843 -3.8183 1.3036 N 0 0 0 0 0 0 3.0259 -3.4533 1.1122 C 0 0 0 0 0 0 2.5704 -2.4331 0.4270 N 0 0 0 0 0 0 3.5315 -1.7162 -0.1348 C 0 0 0 0 0 0 4.8356 -1.9249 -0.0449 N 0 0 0 0 0 0 3.1922 -0.6145 -0.8808 N 0 0 0 0 0 0 2.0358 0.0201 -1.1704 C 0 0 0 0 0 0 2.0437 1.4280 -1.2651 C 0 0 0 0 0 0 0.8660 2.1276 -1.5897 C 0 0 0 0 0 0 -0.3310 1.4304 -1.8337 C 0 0 0 0 0 0 -0.3533 0.0160 -1.7294 C 0 0 0 0 0 0 0.8308 -0.6785 -1.4154 C 0 0 0 0 0 0 -1.5108 -0.6988 -1.9413 O 0 0 0 0 0 0 -2.7006 0.0826 -1.9039 C 0 0 0 0 0 0 -2.5037 1.3601 -2.7351 C 0 0 0 0 0 0 -1.4603 2.1425 -2.1644 O 0 0 0 0 0 0 2.0974 -4.2153 1.7398 N 0 0 0 0 0 0 9.6219 -8.4001 7.2507 H 0 0 0 0 0 0 8.1463 -7.7546 5.3894 H 0 0 0 0 0 0 9.1738 -3.5955 6.0632 H 0 0 0 0 0 0 10.8623 -6.6656 8.5349 H 0 0 0 0 0 0 6.5912 -6.5983 3.4109 H 0 0 0 0 0 0 8.3155 -6.8634 3.2952 H 0 0 0 0 0 0 7.3617 -5.8784 1.1979 H 0 0 0 0 0 0 8.6506 -4.9099 1.8904 H 0 0 0 0 0 0 7.9355 -2.7639 3.2679 H 0 0 0 0 0 0 6.2165 -2.4249 3.3668 H 0 0 0 0 0 0 5.8266 -4.4299 4.7372 H 0 0 0 0 0 0 7.0631 -3.4633 5.4756 H 0 0 0 0 0 0 6.9179 -3.8959 0.0054 H 0 0 0 0 0 0 7.1958 -2.3979 0.8809 H 0 0 0 0 0 0 4.0093 -0.0992 -1.1613 H 0 0 0 0 0 0 2.9484 1.9911 -1.0885 H 0 0 0 0 0 0 0.8789 3.2051 -1.6625 H 0 0 0 0 0 0 0.7946 -1.7559 -1.3605 H 0 0 0 0 0 0 -3.5243 -0.5083 -2.3047 H 0 0 0 0 0 0 -2.9510 0.3274 -0.8707 H 0 0 0 0 0 0 -2.2605 1.1159 -3.7702 H 0 0 0 0 0 0 -3.4204 1.9499 -2.7491 H 0 0 0 0 0 0 2.3439 -5.1443 2.0344 H 0 0 0 0 0 0 1.1343 -4.0438 1.4874 H 0 0 0 0 0 0 6.7255 -4.0730 2.1234 N 0 3 0 0 0 0 5.7624 -4.4111 2.1963 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 56 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 56 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02342563 > -184.439 > 7.24115e-05 > 1 $$$$ ZINC02363647 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.5284 5.4482 -2.0631 C 0 0 0 0 0 0 -2.5861 4.4087 -2.4162 C 0 0 0 0 0 0 -2.8859 4.1180 -3.6952 C 0 0 0 0 0 0 -3.8763 3.1074 -3.9810 C 0 0 0 0 0 0 -4.3868 2.3584 -2.9767 C 0 0 0 0 0 0 -3.8713 2.5173 -1.6069 C 0 0 0 0 0 0 -4.0425 1.6594 -0.7372 O 0 0 0 0 0 0 -3.1943 3.6810 -1.3551 N 0 0 0 0 0 0 -3.1303 4.2398 0.0189 C 0 0 0 0 0 0 -4.3270 3.9770 0.9388 C 0 0 0 0 0 0 -4.1493 3.2118 2.1129 C 0 0 0 0 0 0 -5.2434 2.9303 2.9537 C 0 0 0 0 0 0 -6.5243 3.4132 2.6274 C 0 0 0 0 0 0 -6.7076 4.1852 1.4654 C 0 0 0 0 0 0 -5.6166 4.4737 0.6234 C 0 0 0 0 0 0 -5.8863 5.4361 -0.7873 Cl 0 0 0 0 0 0 -5.5273 1.3730 -3.2090 C 0 0 2 0 0 0 -5.1995 0.3988 -2.8421 H 0 0 0 0 0 0 -5.7897 1.2034 -4.6957 C 0 0 0 0 0 0 -5.1850 1.9761 -5.6257 C 0 0 0 0 0 0 -4.2933 2.9636 -5.2842 O 0 0 0 0 0 0 -5.3684 1.8946 -6.9928 N 0 0 0 0 0 0 -6.6921 0.1575 -5.0596 C 0 0 0 0 0 0 -7.4016 -0.6929 -5.3994 N 0 0 0 0 0 0 -6.7798 1.7913 -2.4407 C 0 0 0 0 0 0 -7.5761 2.8603 -2.8980 C 0 0 0 0 0 0 -8.6849 3.2896 -2.1475 C 0 0 0 0 0 0 -9.0082 2.6675 -0.9163 C 0 0 0 0 0 0 -8.2119 1.5963 -0.4505 C 0 0 0 0 0 0 -7.1101 1.1575 -1.2259 C 0 0 0 0 0 0 -8.5543 1.0410 0.7651 O 0 0 0 0 0 0 -7.6463 0.1283 1.3632 C 0 0 0 0 0 0 -10.0608 3.0611 -0.1156 O 0 0 0 0 0 0 -10.8540 4.1605 -0.5346 C 0 0 0 0 0 0 -0.9640 5.1852 -1.1682 H 0 0 0 0 0 0 -0.8037 5.5426 -2.8728 H 0 0 0 0 0 0 -1.9897 6.4256 -1.9163 H 0 0 0 0 0 0 -2.4044 4.6415 -4.5091 H 0 0 0 0 0 0 -3.0343 5.3246 -0.0117 H 0 0 0 0 0 0 -2.2226 3.8629 0.4905 H 0 0 0 0 0 0 -3.1756 2.8171 2.3639 H 0 0 0 0 0 0 -5.1025 2.3324 3.8427 H 0 0 0 0 0 0 -7.3703 3.1852 3.2595 H 0 0 0 0 0 0 -7.6937 4.5456 1.2104 H 0 0 0 0 0 0 -5.9993 1.2352 -7.4313 H 0 0 0 0 0 0 -4.8867 2.5219 -7.6225 H 0 0 0 0 0 0 -7.3300 3.3744 -3.8163 H 0 0 0 0 0 0 -9.2621 4.1158 -2.5312 H 0 0 0 0 0 0 -6.4771 0.3539 -0.8826 H 0 0 0 0 0 0 -7.5785 -0.7967 0.7895 H 0 0 0 0 0 0 -6.6509 0.5628 1.4683 H 0 0 0 0 0 0 -8.0003 -0.1280 2.3615 H 0 0 0 0 0 0 -10.2582 5.0697 -0.6253 H 0 0 0 0 0 0 -11.3508 3.9547 -1.4836 H 0 0 0 0 0 0 -11.6288 4.3473 0.2087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02363647 > 17_S_5_19_25_18 > 56.9737 > 8.50433e-05 > 1 > 17_S_5_19_25_18 $$$$ ZINC02363648 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.7983 -5.9335 6.3875 C 0 0 0 0 0 0 1.8239 -4.4083 6.4291 C 0 0 0 0 0 0 2.9447 -3.7347 6.1242 C 0 0 0 0 0 0 2.9283 -2.2965 6.0839 C 0 0 0 0 0 0 1.7632 -1.6244 6.2267 C 0 0 0 0 0 0 0.5174 -2.3498 6.5457 C 0 0 0 0 0 0 -0.5562 -1.7545 6.6500 O 0 0 0 0 0 0 0.6192 -3.7094 6.7345 N 0 0 0 0 0 0 -0.5009 -4.5002 7.3170 C 0 0 0 0 0 0 -1.4480 -3.8250 8.3112 C 0 0 0 0 0 0 -2.8111 -3.6638 7.9772 C 0 0 0 0 0 0 -3.6980 -3.0457 8.8794 C 0 0 0 0 0 0 -3.2294 -2.5879 10.1251 C 0 0 0 0 0 0 -1.8733 -2.7495 10.4667 C 0 0 0 0 0 0 -0.9820 -3.3661 9.5673 C 0 0 0 0 0 0 0.6734 -3.5525 10.0292 Cl 0 0 0 0 0 0 1.7134 -0.0996 6.1392 C 0 0 1 0 0 0 1.2146 0.2622 7.0401 H 0 0 0 0 0 0 3.1155 0.4832 6.1689 C 0 0 0 0 0 0 4.2153 -0.2902 6.0381 C 0 0 0 0 0 0 4.1286 -1.6523 5.8915 O 0 0 0 0 0 0 5.5248 0.1507 6.0334 N 0 0 0 0 0 0 3.2070 1.8953 6.3640 C 0 0 0 0 0 0 3.3242 3.0337 6.5439 N 0 0 0 0 0 0 0.9401 0.3877 4.9166 C 0 0 0 0 0 0 1.4736 0.2250 3.6226 C 0 0 0 0 0 0 0.7565 0.6742 2.4995 C 0 0 0 0 0 0 -0.5127 1.2862 2.6505 C 0 0 0 0 0 0 -1.0593 1.4403 3.9455 C 0 0 0 0 0 0 -0.3228 0.9940 5.0713 C 0 0 0 0 0 0 -2.3039 2.0296 4.0348 O 0 0 0 0 0 0 -2.9310 2.0908 5.3067 C 0 0 0 0 0 0 -1.2693 1.7445 1.5913 O 0 0 0 0 0 0 -0.7355 1.6371 0.2810 C 0 0 0 0 0 0 0.8627 -6.3261 5.9884 H 0 0 0 0 0 0 2.5914 -6.3107 5.7405 H 0 0 0 0 0 0 1.9638 -6.3470 7.3833 H 0 0 0 0 0 0 3.8534 -4.2626 5.8711 H 0 0 0 0 0 0 -1.0832 -4.9021 6.4876 H 0 0 0 0 0 0 -0.1246 -5.3600 7.8688 H 0 0 0 0 0 0 -3.1814 -4.0003 7.0197 H 0 0 0 0 0 0 -4.7375 -2.9181 8.6125 H 0 0 0 0 0 0 -3.9083 -2.1111 10.8170 H 0 0 0 0 0 0 -1.5127 -2.3987 11.4224 H 0 0 0 0 0 0 6.2943 -0.4983 5.9408 H 0 0 0 0 0 0 5.7844 1.1238 6.1376 H 0 0 0 0 0 0 2.4364 -0.2460 3.4835 H 0 0 0 0 0 0 1.2024 0.5335 1.5277 H 0 0 0 0 0 0 -0.7206 1.0935 6.0693 H 0 0 0 0 0 0 -3.9233 2.5276 5.1967 H 0 0 0 0 0 0 -3.0545 1.0970 5.7399 H 0 0 0 0 0 0 -2.3690 2.7206 5.9974 H 0 0 0 0 0 0 -0.5708 0.5956 0.0021 H 0 0 0 0 0 0 0.1986 2.1919 0.1841 H 0 0 0 0 0 0 -1.4447 2.0600 -0.4303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02363648 > 17_R_5_19_25_18 > 60.8307 > 6.52506e-05 > 1 > 17_R_5_19_25_18 $$$$ ZINC02368916 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4594 -1.1447 -1.3194 C 0 0 0 0 0 0 1.7625 -1.0791 0.0493 C 0 0 0 0 0 0 2.6020 -1.7655 1.1314 C 0 0 0 0 0 0 1.6089 0.2765 0.4570 O 0 0 0 0 0 0 0.5878 1.0468 -0.0606 C 0 0 0 0 0 0 -0.3815 0.5908 -0.9887 C 0 0 0 0 0 0 -1.3875 1.4597 -1.4530 C 0 0 0 0 0 0 -1.4376 2.7910 -1.0000 C 0 0 0 0 0 0 -0.4785 3.2623 -0.0781 C 0 0 0 0 0 0 0.5223 2.3818 0.3852 C 0 0 0 0 0 0 -0.5049 4.6431 0.4044 C 0 0 0 0 0 0 -0.2511 4.9819 1.6769 N 0 0 0 0 0 0 -0.3567 6.3661 1.7572 N 0 0 0 0 0 0 -0.6584 6.7806 0.5265 C 0 0 0 0 0 0 -0.7542 5.7493 -0.3224 N 0 0 0 0 0 0 -1.0140 5.8391 -1.7112 N 0 0 0 0 0 0 -0.8948 8.4540 0.0200 S 0 0 0 0 0 0 -0.6222 9.2735 1.6316 C 0 0 0 0 0 0 -0.7566 10.7968 1.6130 C 0 0 0 0 0 0 -0.6015 11.4191 2.6596 O 0 0 0 0 0 0 -1.0545 11.3628 0.4301 N 0 0 0 0 0 0 -1.2466 12.7321 0.0955 C 0 0 0 0 0 0 -1.8775 13.0105 -1.1367 C 0 0 0 0 0 0 -2.0921 14.3407 -1.5473 C 0 0 0 0 0 0 -1.6696 15.4064 -0.7307 C 0 0 0 0 0 0 -1.0298 15.1411 0.4938 C 0 0 0 0 0 0 -0.8155 13.8118 0.9061 C 0 0 0 0 0 0 -0.4118 16.6732 1.6547 Br 0 0 0 0 0 0 1.8773 -0.6525 -2.0974 H 0 0 0 0 0 0 3.4339 -0.6571 -1.2841 H 0 0 0 0 0 0 2.6149 -2.1779 -1.6304 H 0 0 0 0 0 0 0.8003 -1.5908 0.0167 H 0 0 0 0 0 0 2.1044 -1.7102 2.1000 H 0 0 0 0 0 0 2.7618 -2.8187 0.9002 H 0 0 0 0 0 0 3.5784 -1.2912 1.2344 H 0 0 0 0 0 0 -0.3783 -0.4211 -1.3619 H 0 0 0 0 0 0 -2.1249 1.1016 -2.1568 H 0 0 0 0 0 0 -2.2199 3.4462 -1.3552 H 0 0 0 0 0 0 1.2547 2.7347 1.0976 H 0 0 0 0 0 0 -1.1531 6.8195 -1.9158 H 0 0 0 0 0 0 -0.1715 5.5487 -2.1874 H 0 0 0 0 0 0 -1.3332 8.8800 2.3591 H 0 0 0 0 0 0 0.3752 9.0253 1.9967 H 0 0 0 0 0 0 -1.2002 10.6924 -0.3107 H 0 0 0 0 0 0 -2.2094 12.2057 -1.7769 H 0 0 0 0 0 0 -2.5808 14.5447 -2.4889 H 0 0 0 0 0 0 -1.8305 16.4288 -1.0401 H 0 0 0 0 0 0 -0.3109 13.6516 1.8466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC02368916 > 15.1108 > 9.15389e-05 > 1 $$$$ ZINC02371635 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -14.3145 6.8757 -0.7962 C 0 0 0 0 0 0 -13.7146 5.6072 -1.4050 C 0 0 0 0 0 0 -12.4166 5.4215 -0.8596 O 0 0 0 0 0 0 -11.6913 4.3186 -1.2543 C 0 0 0 0 0 0 -12.1384 3.3657 -2.2028 C 0 0 0 0 0 0 -11.3262 2.2673 -2.5444 C 0 0 0 0 0 0 -10.0611 2.1101 -1.9478 C 0 0 0 0 0 0 -9.5994 3.0534 -1.0048 C 0 0 0 0 0 0 -10.4232 4.1477 -0.6646 C 0 0 0 0 0 0 -8.2861 2.9159 -0.3754 C 0 0 0 0 0 0 -8.0602 3.1811 0.9197 N 0 0 0 0 0 0 -6.7088 2.9504 1.1517 N 0 0 0 0 0 0 -6.1978 2.5702 -0.0197 C 0 0 0 0 0 0 -7.1387 2.5397 -0.9720 N 0 0 0 0 0 0 -6.9285 2.2252 -2.3363 N 0 0 0 0 0 0 -4.5121 2.1580 -0.3347 S 0 0 0 0 0 0 -3.8029 2.6444 1.2780 C 0 0 0 0 0 0 -2.2919 2.4455 1.3909 C 0 0 0 0 0 0 -1.6679 3.0748 2.2409 O 0 0 0 0 0 0 -1.7409 1.5745 0.5279 N 0 0 0 0 0 0 -0.3846 1.1807 0.3637 C 0 0 0 0 0 0 0.5880 1.3310 1.3828 C 0 0 0 0 0 0 1.9132 0.9055 1.1735 C 0 0 0 0 0 0 2.2794 0.3190 -0.0496 C 0 0 0 0 0 0 1.3191 0.1542 -1.0637 C 0 0 0 0 0 0 -0.0123 0.5783 -0.8644 C 0 0 0 0 0 0 -1.0248 0.3858 -1.9819 C 0 0 0 0 0 0 4.1793 -0.2938 -0.3502 Br 0 0 0 0 0 0 -14.3863 6.7905 0.2883 H 0 0 0 0 0 0 -13.6986 7.7460 -1.0233 H 0 0 0 0 0 0 -15.3155 7.0612 -1.1856 H 0 0 0 0 0 0 -13.6607 5.7112 -2.4898 H 0 0 0 0 0 0 -14.3517 4.7523 -1.1729 H 0 0 0 0 0 0 -13.1021 3.4529 -2.6807 H 0 0 0 0 0 0 -11.6769 1.5419 -3.2641 H 0 0 0 0 0 0 -9.4504 1.2582 -2.2099 H 0 0 0 0 0 0 -10.0788 4.8696 0.0625 H 0 0 0 0 0 0 -7.1238 3.0638 -2.8649 H 0 0 0 0 0 0 -5.9419 2.0284 -2.4380 H 0 0 0 0 0 0 -4.2803 2.0711 2.0734 H 0 0 0 0 0 0 -4.0279 3.6955 1.4642 H 0 0 0 0 0 0 -2.3929 1.2100 -0.1498 H 0 0 0 0 0 0 0.3405 1.7644 2.3401 H 0 0 0 0 0 0 2.6501 1.0263 1.9536 H 0 0 0 0 0 0 1.6179 -0.3017 -1.9959 H 0 0 0 0 0 0 -1.4663 1.3416 -2.2666 H 0 0 0 0 0 0 -0.5605 -0.0428 -2.8706 H 0 0 0 0 0 0 -1.8216 -0.2872 -1.6642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02371635 > 9.86075 > 7.32073e-05 > 1 $$$$ ZINC02386410 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.1663 6.9913 3.0430 C 0 0 0 0 0 0 -2.1306 5.5092 2.6381 C 0 0 0 0 0 0 -3.2405 5.2083 1.6063 C 0 0 0 0 0 0 -2.9575 4.0096 0.7117 C 0 0 0 0 0 0 -1.6675 3.4368 0.6831 C 0 0 0 0 0 0 -1.4284 2.3147 -0.1437 C 0 0 0 0 0 0 -2.3751 1.7757 -0.9402 N 0 0 0 0 0 0 -3.6014 2.3608 -0.9070 C 0 0 0 0 0 0 -3.9855 3.4814 -0.1096 C 0 0 0 0 0 0 -5.3916 3.8455 -0.3332 C 0 0 0 0 0 0 -6.0049 2.9803 -1.2887 C 0 0 0 0 0 0 -4.9105 1.7484 -1.9061 S 0 0 0 0 0 0 -7.3405 3.2092 -1.6066 C 0 0 0 0 0 0 -8.0240 4.2006 -1.0299 N 0 0 0 0 0 0 -7.3517 4.9444 -0.1600 C 0 0 0 0 0 0 -6.0866 4.8388 0.2358 N 0 0 0 0 0 0 -8.3284 6.2343 0.5807 S 0 0 0 0 0 0 -7.1003 7.1197 1.5864 C 0 0 0 0 0 0 -8.0033 2.4453 -2.4963 N 0 0 0 0 0 0 -9.3108 2.7515 -3.0510 C 0 0 0 0 0 0 -10.4441 2.4640 -2.0471 C 0 0 0 0 0 0 -11.9772 2.7566 -3.3819 H 0 0 0 0 0 0 -12.4258 2.8932 -1.7979 H 0 0 0 0 0 0 -0.1256 1.6291 -0.2131 C 0 0 0 0 0 0 0.6019 1.5980 -1.4228 C 0 0 0 0 0 0 1.8518 0.9520 -1.4978 C 0 0 0 0 0 0 2.3868 0.3229 -0.3581 C 0 0 0 0 0 0 1.6679 0.3369 0.8518 C 0 0 0 0 0 0 0.4184 0.9844 0.9202 C 0 0 0 0 0 0 -0.5610 4.0312 1.5412 C 0 0 0 0 0 0 -0.8630 5.3390 2.0144 O 0 0 0 0 0 0 -2.2567 4.6332 3.9021 C 0 0 0 0 0 0 -3.1147 7.2562 3.5111 H 0 0 0 0 0 0 -1.3704 7.2237 3.7516 H 0 0 0 0 0 0 -2.0277 7.6425 2.1793 H 0 0 0 0 0 0 -3.3643 6.0621 0.9391 H 0 0 0 0 0 0 -4.1947 5.0791 2.1175 H 0 0 0 0 0 0 -6.2885 7.4901 0.9597 H 0 0 0 0 0 0 -7.5641 7.9687 2.0874 H 0 0 0 0 0 0 -6.6791 6.4599 2.3454 H 0 0 0 0 0 0 -7.4300 1.7581 -2.9715 H 0 0 0 0 0 0 -9.3075 3.8054 -3.3377 H 0 0 0 0 0 0 -9.4496 2.1782 -3.9691 H 0 0 0 0 0 0 -10.5876 1.3876 -1.9384 H 0 0 0 0 0 0 -10.2091 2.8455 -1.0527 H 0 0 0 0 0 0 0.1896 2.0757 -2.2998 H 0 0 0 0 0 0 2.3982 0.9376 -2.4299 H 0 0 0 0 0 0 3.3448 -0.1743 -0.4137 H 0 0 0 0 0 0 2.0737 -0.1519 1.7260 H 0 0 0 0 0 0 -0.1324 0.9832 1.8492 H 0 0 0 0 0 0 -0.3522 3.3703 2.3824 H 0 0 0 0 0 0 0.3593 4.0955 0.9595 H 0 0 0 0 0 0 -2.2882 3.5698 3.6652 H 0 0 0 0 0 0 -1.4168 4.7974 4.5781 H 0 0 0 0 0 0 -3.1696 4.8641 4.4516 H 0 0 0 0 0 0 -11.7019 3.0966 -2.4723 N 0 3 0 0 0 0 -11.5603 4.0971 -2.5092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 56 1 0 0 0 22 56 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02386410 > -102.821 > 9.18777e-05 > 1 $$$$ ZINC02397654 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -15.7304 4.6679 -2.0934 C 0 0 0 0 0 0 -14.4018 4.6836 -1.3356 C 0 0 0 0 0 0 -13.5385 3.7238 -1.9276 O 0 0 0 0 0 0 -12.2803 3.5575 -1.3922 C 0 0 0 0 0 0 -11.4601 2.5790 -1.9871 C 0 0 0 0 0 0 -10.1578 2.3384 -1.5078 C 0 0 0 0 0 0 -9.6490 3.0808 -0.4203 C 0 0 0 0 0 0 -10.4692 4.0584 0.1824 C 0 0 0 0 0 0 -11.7723 4.2983 -0.2966 C 0 0 0 0 0 0 -8.2955 2.8544 0.0918 C 0 0 0 0 0 0 -7.9888 2.9060 1.3966 N 0 0 0 0 0 0 -6.6253 2.6569 1.5039 N 0 0 0 0 0 0 -6.1880 2.4805 0.2568 C 0 0 0 0 0 0 -7.1863 2.5966 -0.6282 N 0 0 0 0 0 0 -7.0585 2.5158 -2.0358 N 0 0 0 0 0 0 -4.5243 2.1466 -0.2245 S 0 0 0 0 0 0 -3.7171 2.3675 1.4000 C 0 0 0 0 0 0 -2.2014 2.1730 1.3848 C 0 0 0 0 0 0 -1.5260 2.6697 2.2821 O 0 0 0 0 0 0 -1.7045 1.4548 0.3629 N 0 0 0 0 0 0 -0.3605 1.1093 0.0538 C 0 0 0 0 0 0 0.6751 1.1107 1.0206 C 0 0 0 0 0 0 1.9854 0.7406 0.6642 C 0 0 0 0 0 0 2.2741 0.3577 -0.6565 C 0 0 0 0 0 0 1.2512 0.3414 -1.6214 C 0 0 0 0 0 0 -0.0659 0.7115 -1.2747 C 0 0 0 0 0 0 -1.1474 0.6832 -2.3426 C 0 0 0 0 0 0 4.1527 -0.1754 -1.1685 Br 0 0 0 0 0 0 -16.4288 5.3917 -1.6733 H 0 0 0 0 0 0 -15.5823 4.9148 -3.1449 H 0 0 0 0 0 0 -16.1959 3.6834 -2.0429 H 0 0 0 0 0 0 -14.5759 4.4436 -0.2855 H 0 0 0 0 0 0 -13.9597 5.6796 -1.3915 H 0 0 0 0 0 0 -11.8400 2.0040 -2.8191 H 0 0 0 0 0 0 -9.5565 1.5728 -1.9753 H 0 0 0 0 0 0 -10.0958 4.6285 1.0216 H 0 0 0 0 0 0 -12.3618 5.0557 0.1966 H 0 0 0 0 0 0 -7.2822 3.4292 -2.4054 H 0 0 0 0 0 0 -6.0806 2.3445 -2.2278 H 0 0 0 0 0 0 -4.1418 1.6634 2.1164 H 0 0 0 0 0 0 -3.9330 3.3698 1.7725 H 0 0 0 0 0 0 -2.3975 1.1926 -0.3216 H 0 0 0 0 0 0 0.4882 1.3856 2.0478 H 0 0 0 0 0 0 2.7704 0.7473 1.4056 H 0 0 0 0 0 0 1.4909 0.0410 -2.6307 H 0 0 0 0 0 0 -1.6094 1.6658 -2.4453 H 0 0 0 0 0 0 -0.7397 0.4053 -3.3150 H 0 0 0 0 0 0 -1.9201 -0.0418 -2.0853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02397654 > 11.6084 > 0.000141029 > 1 $$$$ ZINC02412807 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.8470 4.1909 -6.1999 C 0 0 0 0 0 0 1.4688 4.9062 -5.0315 O 0 0 0 0 0 0 2.4489 5.5573 -4.3195 C 0 0 0 0 0 0 3.8310 5.4875 -4.6096 C 0 0 0 0 0 0 4.7645 6.1642 -3.8018 C 0 0 0 0 0 0 4.3367 6.9250 -2.6871 C 0 0 0 0 0 0 2.9519 7.0120 -2.4087 C 0 0 0 0 0 0 2.0246 6.3285 -3.2238 C 0 0 0 0 0 0 2.4446 7.8145 -1.2085 C 0 0 2 0 0 0 1.3701 7.6493 -1.1285 H 0 0 0 0 0 0 2.6478 9.3490 -1.4052 C 0 0 1 0 0 0 3.7171 9.5205 -1.5368 H 0 0 0 0 0 0 1.9612 9.9009 -2.6816 C 0 0 0 0 0 0 0.4305 9.9802 -2.5492 C 0 0 0 0 0 0 0.0208 10.8039 -1.3195 C 0 0 0 0 0 0 0.6722 10.2693 -0.0320 C 0 0 0 0 0 0 2.2101 10.1547 -0.1552 C 0 0 1 0 0 0 2.8773 9.5783 1.1056 C 0 0 0 0 0 0 2.6263 8.0740 1.2625 C 0 0 0 0 0 0 3.0696 5.8351 0.2555 C 0 0 0 0 0 0 1.6910 5.1904 0.0779 C 0 0 0 0 0 0 0.7134 5.7804 0.5267 O 0 0 0 0 0 0 1.6337 4.0363 -0.6079 N 0 0 0 0 0 0 0.4669 3.3412 -1.0182 C 0 0 0 0 0 0 0.5082 2.6617 -2.2548 C 0 0 0 0 0 0 -0.6160 1.9455 -2.7092 C 0 0 0 0 0 0 -1.7840 1.8933 -1.9262 C 0 0 0 0 0 0 -1.8269 2.5553 -0.6852 C 0 0 0 0 0 0 -0.7056 3.2747 -0.2280 C 0 0 0 0 0 0 -3.1586 1.0174 -2.4858 Cl 0 0 0 0 0 0 2.7260 11.4603 -0.2645 O 0 0 0 0 0 0 5.2012 7.5516 -1.8135 O 0 0 0 0 0 0 6.5570 7.7094 -2.2207 C 0 0 0 0 0 0 2.5131 3.3608 -5.9616 H 0 0 0 0 0 0 0.9566 3.7729 -6.6698 H 0 0 0 0 0 0 2.3285 4.8431 -6.9299 H 0 0 0 0 0 0 4.2030 4.9120 -5.4446 H 0 0 0 0 0 0 5.8097 6.0655 -4.0561 H 0 0 0 0 0 0 0.9644 6.3798 -3.0148 H 0 0 0 0 0 0 2.3453 10.9007 -2.8897 H 0 0 0 0 0 0 2.2274 9.3123 -3.5601 H 0 0 0 0 0 0 0.0073 10.4322 -3.4482 H 0 0 0 0 0 0 -0.0021 8.9807 -2.4904 H 0 0 0 0 0 0 0.2927 11.8497 -1.4701 H 0 0 0 0 0 0 -1.0654 10.7942 -1.2145 H 0 0 0 0 0 0 0.2289 9.3000 0.1967 H 0 0 0 0 0 0 0.4062 10.9174 0.8057 H 0 0 0 0 0 0 2.5226 10.1079 1.9922 H 0 0 0 0 0 0 3.9542 9.7567 1.0687 H 0 0 0 0 0 0 1.5694 7.9012 1.4636 H 0 0 0 0 0 0 3.1650 7.7192 2.1421 H 0 0 0 0 0 0 3.4397 5.5867 1.2509 H 0 0 0 0 0 0 3.7760 5.3766 -0.4372 H 0 0 0 0 0 0 2.4955 3.6759 -0.9894 H 0 0 0 0 0 0 1.3903 2.6935 -2.8780 H 0 0 0 0 0 0 -0.5875 1.4347 -3.6609 H 0 0 0 0 0 0 -2.7230 2.5077 -0.0835 H 0 0 0 0 0 0 -0.7640 3.7642 0.7334 H 0 0 0 0 0 0 2.2364 11.9406 -0.9200 H 0 0 0 0 0 0 6.6305 8.1937 -3.1959 H 0 0 0 0 0 0 7.0805 8.3407 -1.5024 H 0 0 0 0 0 0 7.0780 6.7516 -2.2551 H 0 0 0 0 0 0 3.0753 7.3218 0.0589 N 0 3 1 0 0 0 4.0522 7.5533 -0.0693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 63 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 63 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 63 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC02412807 > 9_S_63_7_11_10 > 11_R_17_9_13_12 > 17_R_31_11_18_16 > 63_S_9_20_19_64 > 7.60274 > 0.000107427 > 1 > 9_S_63_7_11_10 > 11_R_17_9_13_12 > 17_R_31_11_18_16 > 63_S_9_20_19_64 $$$$ ZINC02416910 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.7418 6.2882 7.6470 C 0 0 0 0 0 0 1.0286 5.7116 6.3845 O 0 0 0 0 0 0 0.4647 6.2348 5.2810 C 0 0 0 0 0 0 -0.3109 7.1913 5.3022 O 0 0 0 0 0 0 0.8718 5.5337 4.0273 C 0 0 0 0 0 0 0.3787 5.9978 2.7866 C 0 0 0 0 0 0 0.7456 5.3625 1.5844 C 0 0 0 0 0 0 1.5972 4.2414 1.6052 C 0 0 0 0 0 0 2.1119 3.7842 2.8367 C 0 0 0 0 0 0 1.7480 4.4215 4.0395 C 0 0 0 0 0 0 1.9534 3.6362 0.4265 O 0 0 0 0 0 0 1.6698 2.3018 0.2692 C 0 0 0 0 0 0 2.8306 1.4247 0.0507 C 0 0 0 0 0 0 3.9843 1.8504 0.0570 O 0 0 0 0 0 0 2.5298 -0.0104 -0.1683 C 0 0 0 0 0 0 3.5664 -0.9430 -0.3886 C 0 0 0 0 0 0 3.2659 -2.3010 -0.6014 C 0 0 0 0 0 0 1.9265 -2.7335 -0.5896 C 0 0 0 0 0 0 0.8818 -1.8083 -0.3554 C 0 0 0 0 0 0 1.1861 -0.4409 -0.1521 C 0 0 0 0 0 0 0.1585 0.4478 0.0514 O 0 0 0 0 0 0 0.4153 1.7865 0.2636 C 0 0 0 0 0 0 -0.8765 2.5823 0.3524 C 0 0 0 0 0 0 -0.8185 3.6801 -0.3984 F 0 0 0 0 0 0 -1.9002 1.8455 -0.0871 F 0 0 0 0 0 0 -1.1344 2.9162 1.6143 F 0 0 0 0 0 0 -0.5628 -2.2955 -0.3172 C 0 0 0 0 0 0 -0.9793 -2.1926 -2.7654 C 0 0 0 0 0 0 -1.1829 -3.0451 -4.0301 C 0 0 0 0 0 0 -2.4231 -3.9405 -3.9020 C 0 0 0 0 0 0 -2.3354 -4.7882 -2.6253 C 0 0 0 0 0 0 -2.1112 -3.9046 -1.3853 C 0 0 0 0 0 0 1.6325 -4.0464 -0.8347 O 0 0 0 0 0 0 1.0519 7.3337 7.6761 H 0 0 0 0 0 0 -0.3259 6.2364 7.8647 H 0 0 0 0 0 0 1.2762 5.7525 8.4313 H 0 0 0 0 0 0 -0.2816 6.8538 2.7521 H 0 0 0 0 0 0 0.3694 5.7400 0.6446 H 0 0 0 0 0 0 2.7982 2.9505 2.8646 H 0 0 0 0 0 0 2.1568 4.0519 4.9691 H 0 0 0 0 0 0 4.5982 -0.6150 -0.3996 H 0 0 0 0 0 0 4.0774 -2.9938 -0.7791 H 0 0 0 0 0 0 -0.6511 -2.9478 0.5531 H 0 0 0 0 0 0 -1.2715 -1.4804 -0.1654 H 0 0 0 0 0 0 -1.7957 -1.4749 -2.6633 H 0 0 0 0 0 0 -0.0639 -1.6089 -2.8756 H 0 0 0 0 0 0 -0.3001 -3.6611 -4.2113 H 0 0 0 0 0 0 -1.2829 -2.3980 -4.9037 H 0 0 0 0 0 0 -2.5142 -4.5860 -4.7777 H 0 0 0 0 0 0 -3.3256 -3.3266 -3.8810 H 0 0 0 0 0 0 -1.5248 -5.5133 -2.7194 H 0 0 0 0 0 0 -3.2498 -5.3727 -2.5064 H 0 0 0 0 0 0 -1.9974 -4.5436 -0.5076 H 0 0 0 0 0 0 -2.9882 -3.2789 -1.2080 H 0 0 0 0 0 0 2.4075 -4.6006 -0.8168 H 0 0 0 0 0 0 -0.9081 -3.0466 -1.5480 N 0 3 0 0 0 0 -0.1111 -3.6695 -1.6585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 56 1 0 0 0 33 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02416910 > 35.4821 > 0.000102248 > 1 $$$$ ZINC02422810 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.4805 3.9770 3.5653 C 0 0 0 0 0 0 -7.0839 3.7879 2.2159 O 0 0 0 0 0 0 -5.9074 3.1126 1.9631 C 0 0 0 0 0 0 -5.0733 2.5840 2.9798 C 0 0 0 0 0 0 -3.8859 1.9052 2.6519 C 0 0 0 0 0 0 -3.5149 1.7433 1.3041 C 0 0 0 0 0 0 -4.3379 2.2676 0.2875 C 0 0 0 0 0 0 -5.5365 2.9542 0.6074 C 0 0 0 0 0 0 -6.3847 3.4904 -0.3398 O 0 0 0 0 0 0 -6.0309 3.3782 -1.7095 C 0 0 0 0 0 0 -2.2331 1.0150 0.9482 C 0 0 0 0 0 0 -1.0437 1.9764 0.8155 C 0 0 0 0 0 0 0.1764 1.2565 0.4726 N 0 0 0 0 0 0 1.3601 1.8506 0.2788 C 0 0 0 0 0 0 1.5008 3.0681 0.3774 O 0 0 0 0 0 0 2.4590 0.9462 -0.0562 C 0 0 0 0 0 0 2.3488 -0.3929 -0.1555 C 0 0 0 0 0 0 3.5521 -1.2496 -0.4977 C 0 0 0 0 0 0 4.8712 -0.4917 -0.7158 C 0 0 0 0 0 0 5.8713 -1.1441 -1.0102 O 0 0 0 0 0 0 4.8704 0.8634 -0.5802 N 0 0 0 0 0 0 3.6802 1.5610 -0.2690 N 0 0 0 0 0 0 6.0240 1.6789 -0.7678 C 0 0 0 0 0 0 7.2514 1.3702 -0.1351 C 0 0 0 0 0 0 8.3718 2.2067 -0.3063 C 0 0 0 0 0 0 8.2735 3.3622 -1.1029 C 0 0 0 0 0 0 7.0544 3.6833 -1.7279 C 0 0 0 0 0 0 5.9325 2.8481 -1.5587 C 0 0 0 0 0 0 9.8786 4.5619 -1.3458 Br 0 0 0 0 0 0 -7.6455 3.0240 4.0697 H 0 0 0 0 0 0 -6.7435 4.5593 4.1199 H 0 0 0 0 0 0 -8.4204 4.5284 3.5885 H 0 0 0 0 0 0 -5.3231 2.6871 4.0240 H 0 0 0 0 0 0 -3.2629 1.5123 3.4425 H 0 0 0 0 0 0 -4.0307 2.1341 -0.7378 H 0 0 0 0 0 0 -5.9740 2.3348 -2.0223 H 0 0 0 0 0 0 -6.7949 3.8625 -2.3175 H 0 0 0 0 0 0 -5.0815 3.8731 -1.9182 H 0 0 0 0 0 0 -2.3853 0.4705 0.0152 H 0 0 0 0 0 0 -2.0288 0.2646 1.7133 H 0 0 0 0 0 0 -0.8920 2.5184 1.7510 H 0 0 0 0 0 0 -1.2493 2.7252 0.0480 H 0 0 0 0 0 0 0.1300 0.2565 0.3752 H 0 0 0 0 0 0 1.4221 -0.9219 0.0033 H 0 0 0 0 0 0 3.7053 -1.9735 0.3024 H 0 0 0 0 0 0 3.3325 -1.8160 -1.4024 H 0 0 0 0 0 0 3.7296 2.5601 -0.1047 H 0 0 0 0 0 0 7.3403 0.4866 0.4807 H 0 0 0 0 0 0 9.3086 1.9630 0.1726 H 0 0 0 0 0 0 6.9843 4.5710 -2.3391 H 0 0 0 0 0 0 5.0061 3.1027 -2.0530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02422810 > 14.1597 > 7.4091e-05 > 1 $$$$ ZINC02426635 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.8571 6.3777 7.6349 C 0 0 0 0 0 0 1.1221 5.7849 6.3750 O 0 0 0 0 0 0 0.5252 6.2829 5.2772 C 0 0 0 0 0 0 -0.2624 7.2294 5.3019 O 0 0 0 0 0 0 0.9122 5.5674 4.0253 C 0 0 0 0 0 0 0.3836 6.0050 2.7896 C 0 0 0 0 0 0 0.7307 5.3555 1.5891 C 0 0 0 0 0 0 1.5978 4.2462 1.6071 C 0 0 0 0 0 0 2.1477 3.8157 2.8331 C 0 0 0 0 0 0 1.8036 4.4673 4.0341 C 0 0 0 0 0 0 1.9342 3.6270 0.4300 O 0 0 0 0 0 0 1.6668 2.2863 0.3005 C 0 0 0 0 0 0 2.8346 1.4243 0.0591 C 0 0 0 0 0 0 3.9811 1.8678 0.0245 O 0 0 0 0 0 0 2.5504 -0.0182 -0.1319 C 0 0 0 0 0 0 3.5943 -0.9376 -0.3737 C 0 0 0 0 0 0 3.3088 -2.3026 -0.5615 C 0 0 0 0 0 0 1.9772 -2.7551 -0.5021 C 0 0 0 0 0 0 0.9269 -1.8435 -0.2440 C 0 0 0 0 0 0 1.2150 -0.4691 -0.0677 C 0 0 0 0 0 0 0.1799 0.4057 0.1557 O 0 0 0 0 0 0 0.4212 1.7512 0.3403 C 0 0 0 0 0 0 -0.8805 2.5275 0.4559 C 0 0 0 0 0 0 -0.8629 3.6142 -0.3130 F 0 0 0 0 0 0 -1.9044 1.7675 0.0583 F 0 0 0 0 0 0 -1.1064 2.8768 1.7198 F 0 0 0 0 0 0 -0.5062 -2.3556 -0.1535 C 0 0 0 0 0 0 -0.9009 -2.2362 -2.5987 C 0 0 0 0 0 0 -1.5798 -2.8503 -3.8390 C 0 0 0 0 0 0 -3.0975 -2.6010 -3.8776 C 0 0 0 0 0 0 -3.9051 -3.4386 -2.8772 C 0 0 0 0 0 0 -3.4327 -3.3152 -1.4195 C 0 0 0 0 0 0 -2.0684 -3.9900 -1.1772 C 0 0 0 0 0 0 1.6924 -4.0736 -0.7266 O 0 0 0 0 0 0 1.4171 5.8616 8.4145 H 0 0 0 0 0 0 1.1536 7.4275 7.6403 H 0 0 0 0 0 0 -0.2043 6.3152 7.8786 H 0 0 0 0 0 0 -0.2890 6.8515 2.7575 H 0 0 0 0 0 0 0.3271 5.7127 0.6528 H 0 0 0 0 0 0 2.8456 2.9917 2.8576 H 0 0 0 0 0 0 2.2392 4.1180 4.9594 H 0 0 0 0 0 0 4.6198 -0.5937 -0.4215 H 0 0 0 0 0 0 4.1248 -2.9849 -0.7579 H 0 0 0 0 0 0 -0.5433 -3.0132 0.7164 H 0 0 0 0 0 0 -1.2200 -1.5537 0.0386 H 0 0 0 0 0 0 -1.3614 -1.2723 -2.3729 H 0 0 0 0 0 0 0.1369 -2.0132 -2.8521 H 0 0 0 0 0 0 -1.3419 -3.9083 -3.9581 H 0 0 0 0 0 0 -1.1571 -2.3631 -4.7199 H 0 0 0 0 0 0 -3.4652 -2.8228 -4.8815 H 0 0 0 0 0 0 -3.3060 -1.5405 -3.7248 H 0 0 0 0 0 0 -3.8965 -4.4863 -3.1833 H 0 0 0 0 0 0 -4.9510 -3.1312 -2.9374 H 0 0 0 0 0 0 -4.1736 -3.8239 -0.7997 H 0 0 0 0 0 0 -3.4416 -2.2763 -1.0861 H 0 0 0 0 0 0 -1.9667 -4.8615 -1.8259 H 0 0 0 0 0 0 -2.0437 -4.4013 -0.1667 H 0 0 0 0 0 0 2.4745 -4.6182 -0.7257 H 0 0 0 0 0 0 -0.8925 -3.0982 -1.3804 N 0 3 0 0 0 0 -0.1000 -3.7280 -1.4877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 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 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 59 1 0 0 0 34 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC02426635 > 42.0472 > 0.000115601 > 1 $$$$ ZINC02439894 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.2960 8.4641 3.3053 C 0 0 0 0 0 0 0.5712 7.6890 2.3317 C 0 0 0 0 0 0 1.5126 8.3481 1.5064 C 0 0 0 0 0 0 2.3100 7.6185 0.5914 C 0 0 0 0 0 0 2.1862 6.2149 0.4845 C 0 0 0 0 0 0 1.2523 5.5683 1.3167 C 0 0 0 0 0 0 0.4670 6.2929 2.2080 C 0 0 0 0 0 0 -0.3698 5.4163 2.9003 N 0 0 0 0 0 0 -0.1364 4.1575 2.5249 C 0 0 0 0 0 0 -0.5064 3.1444 3.1034 O 0 0 0 0 0 0 0.9099 4.0967 1.3901 C 0 0 1 0 0 0 0.4846 3.4691 0.0331 C 0 0 1 0 0 0 0.7919 4.0796 -0.8169 H 0 0 0 0 0 0 1.1631 2.1030 -0.0167 C 0 0 1 0 0 0 1.7939 2.0134 -0.9033 H 0 0 0 0 0 0 1.9487 1.9370 1.3062 C 0 0 1 0 0 0 1.3685 1.3115 1.9913 H 0 0 0 0 0 0 3.3481 1.3100 1.1463 C 0 0 1 0 0 0 4.0276 2.0278 0.6818 H 0 0 0 0 0 0 3.9578 0.8266 2.4678 C 0 0 0 0 0 0 3.2753 0.2237 0.2585 O 0 0 0 0 0 0 -0.0158 1.1376 -0.1128 C 0 0 0 0 0 0 0.1313 -0.0751 0.0031 O 0 0 0 0 0 0 -1.1753 1.7935 -0.2246 N 0 0 0 0 0 0 -0.9928 3.1136 -0.1188 C 0 0 0 0 0 0 -1.8629 3.9782 -0.1029 O 0 0 0 0 0 0 -2.4843 1.1483 -0.0895 C 0 0 0 0 0 0 -2.9528 1.1273 1.3569 C 0 0 0 0 0 0 -2.5202 0.1013 2.2238 C 0 0 0 0 0 0 -2.9094 0.1098 3.5776 C 0 0 0 0 0 0 -3.7297 1.1424 4.0692 C 0 0 0 0 0 0 -4.1699 2.1624 3.2053 C 0 0 0 0 0 0 -3.7829 2.1561 1.8510 C 0 0 0 0 0 0 -4.0891 1.1583 5.3733 F 0 0 0 0 0 0 3.4487 8.4407 -0.4039 Cl 0 0 0 0 0 0 -1.3526 8.3104 3.0825 H 0 0 0 0 0 0 -0.1079 8.1421 4.3299 H 0 0 0 0 0 0 -0.0963 9.5351 3.2488 H 0 0 0 0 0 0 1.6275 9.4222 1.5629 H 0 0 0 0 0 0 2.7924 5.6790 -0.2321 H 0 0 0 0 0 0 -1.0050 5.7039 3.6342 H 0 0 0 0 0 0 3.3367 0.0704 2.9510 H 0 0 0 0 0 0 4.9383 0.3765 2.2991 H 0 0 0 0 0 0 4.1022 1.6414 3.1774 H 0 0 0 0 0 0 2.7808 -0.5037 0.6213 H 0 0 0 0 0 0 -3.2197 1.6720 -0.7038 H 0 0 0 0 0 0 -2.4545 0.1270 -0.4755 H 0 0 0 0 0 0 -1.8895 -0.6957 1.8554 H 0 0 0 0 0 0 -2.5833 -0.6747 4.2445 H 0 0 0 0 0 0 -4.8050 2.9479 3.5874 H 0 0 0 0 0 0 -4.1199 2.9487 1.1975 H 0 0 0 0 0 0 2.0114 3.2775 1.9236 N 0 3 0 0 0 0 1.8898 3.2055 2.9275 H 0 0 0 0 0 0 2.8870 3.7273 1.7037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC02439894 > 11_R_52_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_52_18_14_17 > 18_R_21_16_20_19 > -41.5203 > 4.99639e-05 > 1 > 11_R_52_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_52_18_14_17 > 18_R_21_16_20_19 $$$$ ZINC02453825 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 3.6282 0.5980 -0.4424 C 0 0 0 0 0 0 4.0882 0.0827 -2.1215 S 0 0 0 0 0 0 2.7617 0.7515 -3.1057 C 0 0 0 0 0 0 1.8184 1.4288 -2.4485 N 0 0 0 0 0 0 0.8354 1.8987 -3.2260 C 0 0 0 0 0 0 -0.2807 2.6344 -2.8075 C 0 0 0 0 0 0 -0.6214 3.0471 -1.5116 C 0 0 0 0 0 0 -1.7921 3.7696 -1.3256 C 0 0 0 0 0 0 -2.6128 4.0870 -2.4324 C 0 0 0 0 0 0 -2.2863 3.7045 -3.6941 N 0 0 0 0 0 0 -1.1305 2.9815 -3.8484 C 0 0 0 0 0 0 -0.6112 2.4207 -5.4270 S 0 0 0 0 0 0 0.8273 1.6794 -4.6394 C 0 0 0 0 0 0 1.8969 0.9716 -5.1836 C 0 0 0 0 0 0 2.8586 0.4740 -4.3986 N 0 0 0 0 0 0 1.9786 0.6911 -6.4956 N 0 0 0 0 0 0 3.0309 1.2955 -7.3044 C 0 0 0 0 0 0 2.7165 2.7634 -7.6298 C 0 0 0 0 0 0 2.9198 3.5594 -6.4794 O 0 0 0 0 0 0 1.2262 -0.4213 -7.0634 C 0 0 0 0 0 0 2.0134 -1.7376 -6.9803 C 0 0 0 0 0 0 2.1937 -2.0767 -5.6242 O 0 0 0 0 0 0 -3.8637 4.8593 -2.3125 C 0 0 0 0 0 0 -4.8708 4.4829 -1.3958 C 0 0 0 0 0 0 -6.0599 5.2300 -1.2790 C 0 0 0 0 0 0 -6.2580 6.3665 -2.0852 C 0 0 0 0 0 0 -5.2683 6.7490 -3.0096 C 0 0 0 0 0 0 -4.0820 5.9970 -3.1210 C 0 0 0 0 0 0 -1.9789 4.1437 0.1227 C 0 0 0 0 0 0 -0.6440 3.7279 0.7886 C 0 0 0 0 0 0 0.1229 2.8390 -0.2202 C 0 0 0 0 0 0 4.3677 0.2438 0.2745 H 0 0 0 0 0 0 3.5763 1.6850 -0.3794 H 0 0 0 0 0 0 2.6563 0.1854 -0.1711 H 0 0 0 0 0 0 3.9898 1.2167 -6.7883 H 0 0 0 0 0 0 3.1390 0.7375 -8.2348 H 0 0 0 0 0 0 3.3843 3.1187 -8.4158 H 0 0 0 0 0 0 1.6953 2.8762 -7.9978 H 0 0 0 0 0 0 2.6843 4.4535 -6.6788 H 0 0 0 0 0 0 0.2715 -0.5244 -6.5443 H 0 0 0 0 0 0 0.9846 -0.1972 -8.1029 H 0 0 0 0 0 0 1.4652 -2.5405 -7.4746 H 0 0 0 0 0 0 2.9829 -1.6560 -7.4736 H 0 0 0 0 0 0 2.6350 -1.3375 -5.2053 H 0 0 0 0 0 0 -4.7325 3.6030 -0.7859 H 0 0 0 0 0 0 -6.8217 4.9272 -0.5754 H 0 0 0 0 0 0 -7.1701 6.9395 -2.0001 H 0 0 0 0 0 0 -5.4183 7.6158 -3.6367 H 0 0 0 0 0 0 -3.3249 6.2869 -3.8355 H 0 0 0 0 0 0 -2.1861 5.2088 0.2372 H 0 0 0 0 0 0 -2.8120 3.5798 0.5424 H 0 0 0 0 0 0 -0.7829 3.2483 1.7579 H 0 0 0 0 0 0 -0.0557 4.6299 0.9623 H 0 0 0 0 0 0 0.0771 1.7848 0.0547 H 0 0 0 0 0 0 1.1701 3.1291 -0.3123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02453825 > -88.4502 > 7.58005e-05 > 1 $$$$ ZINC02457645 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.7486 -1.3415 -0.7440 C 0 0 0 0 0 0 3.7924 -1.2943 0.3053 O 0 0 0 0 0 0 2.6508 -0.5476 0.1118 C 0 0 0 0 0 0 2.3679 0.1839 -1.0656 C 0 0 0 0 0 0 1.1745 0.9202 -1.1766 C 0 0 0 0 0 0 0.2430 0.9350 -0.1125 C 0 0 0 0 0 0 0.5138 0.2129 1.0701 C 0 0 0 0 0 0 1.7198 -0.5242 1.1681 C 0 0 0 0 0 0 -0.4361 0.2760 2.0725 O 0 0 0 0 0 0 -0.1940 -0.4485 3.2704 C 0 0 0 0 0 0 -0.9838 1.6485 -0.1280 N 0 0 0 0 0 0 -1.5829 2.3457 -1.1080 C 0 0 0 0 0 0 -1.1177 2.5128 -2.2319 O 0 0 0 0 0 0 -2.9261 2.9872 -0.7658 C 0 0 0 0 0 0 -3.9418 2.0255 0.4005 S 0 0 0 0 0 0 -5.3945 3.0984 0.5413 C 0 0 0 0 0 0 -6.3235 2.4922 1.4096 N 0 0 0 0 0 0 -6.1101 1.5992 1.8230 H 0 0 0 0 0 0 -7.5104 3.0371 1.7270 C 0 0 0 0 0 0 -8.3276 2.5195 2.4822 O 0 0 0 0 0 0 -7.7273 4.3419 1.0586 C 0 0 0 0 0 0 -8.8197 5.2378 1.0824 C 0 0 0 0 0 0 -8.5499 6.2798 0.2958 N 0 0 0 0 0 0 -7.3004 6.0741 -0.2253 N 0 0 0 0 0 0 -6.7898 4.8701 0.2387 C 0 0 0 0 0 0 -5.5800 4.2519 -0.0472 N 0 0 0 0 0 0 -6.7340 7.0229 -1.1176 C 0 0 0 0 0 0 -5.3344 7.2105 -1.1879 C 0 0 0 0 0 0 -4.7854 8.1557 -2.0775 C 0 0 0 0 0 0 -5.6295 8.9238 -2.9002 C 0 0 0 0 0 0 -7.0238 8.7501 -2.8324 C 0 0 0 0 0 0 -7.5740 7.8054 -1.9435 C 0 0 0 0 0 0 -5.1000 9.8307 -3.7535 F 0 0 0 0 0 0 4.3243 -1.7741 -1.6511 H 0 0 0 0 0 0 5.1454 -0.3502 -0.9668 H 0 0 0 0 0 0 5.5855 -1.9702 -0.4400 H 0 0 0 0 0 0 3.0497 0.1996 -1.9018 H 0 0 0 0 0 0 1.0025 1.4661 -2.0910 H 0 0 0 0 0 0 1.9632 -1.0897 2.0537 H 0 0 0 0 0 0 -0.1093 -1.5192 3.0792 H 0 0 0 0 0 0 0.7084 -0.0981 3.7733 H 0 0 0 0 0 0 -1.0294 -0.3023 3.9551 H 0 0 0 0 0 0 -1.4973 1.5724 0.7383 H 0 0 0 0 0 0 -2.7384 3.9779 -0.3512 H 0 0 0 0 0 0 -3.4905 3.1310 -1.6882 H 0 0 0 0 0 0 -9.7596 5.1723 1.6114 H 0 0 0 0 0 0 -4.6724 6.6418 -0.5538 H 0 0 0 0 0 0 -3.7163 8.2979 -2.1293 H 0 0 0 0 0 0 -7.6696 9.3437 -3.4621 H 0 0 0 0 0 0 -8.6462 7.6795 -1.8970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 26 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02457645 > -28.162 > 0.000119424 > 1 $$$$ ZINC02457645 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.3240 2.1029 3.1889 C 0 0 0 0 0 0 1.3732 2.4927 1.8241 O 0 0 0 0 0 0 0.3525 2.0842 0.9943 C 0 0 0 0 0 0 -0.7251 1.2632 1.4015 C 0 0 0 0 0 0 -1.7279 0.8986 0.4850 C 0 0 0 0 0 0 -1.6723 1.3536 -0.8528 C 0 0 0 0 0 0 -0.6034 2.1749 -1.2722 C 0 0 0 0 0 0 0.4049 2.5261 -0.3414 C 0 0 0 0 0 0 -0.6183 2.5975 -2.5873 O 0 0 0 0 0 0 0.3983 3.4912 -3.0175 C 0 0 0 0 0 0 -2.6499 1.0649 -1.8400 N 0 0 0 0 0 0 -3.7804 0.3440 -1.7733 C 0 0 0 0 0 0 -4.1686 -0.2665 -0.7806 O 0 0 0 0 0 0 -4.6272 0.3280 -3.0453 C 0 0 0 0 0 0 -5.0455 2.0014 -3.6135 S 0 0 0 0 0 0 -5.7670 2.5885 -2.1067 C 0 0 0 0 0 0 -6.9364 2.0510 -1.7931 N 0 0 0 0 0 0 -8.9660 2.0108 0.5906 H 0 0 0 0 0 0 -7.5033 2.3819 -0.6256 C 0 0 0 0 0 0 -8.7064 1.8348 -0.2971 O 0 0 0 0 0 0 -6.8406 3.2782 0.2293 C 0 0 0 0 0 0 -7.0264 3.9014 1.5028 C 0 0 0 0 0 0 -6.0207 4.6850 1.8061 N 0 0 0 0 0 0 -5.1385 4.6031 0.7659 N 0 0 0 0 0 0 -5.5995 3.7608 -0.2479 C 0 0 0 0 0 0 -5.0201 3.4497 -1.4354 N 0 0 0 0 0 0 -3.9274 5.3463 0.8244 C 0 0 0 0 0 0 -2.7448 4.8587 0.2214 C 0 0 0 0 0 0 -1.5467 5.5955 0.2964 C 0 0 0 0 0 0 -1.5165 6.8261 0.9761 C 0 0 0 0 0 0 -2.6849 7.3201 1.5838 C 0 0 0 0 0 0 -3.8839 6.5836 1.5109 C 0 0 0 0 0 0 -0.3651 7.5333 1.0461 F 0 0 0 0 0 0 0.4254 2.4799 3.6792 H 0 0 0 0 0 0 1.3670 1.0182 3.2953 H 0 0 0 0 0 0 2.1842 2.5193 3.7130 H 0 0 0 0 0 0 -0.8088 0.8970 2.4130 H 0 0 0 0 0 0 -2.5317 0.2731 0.8400 H 0 0 0 0 0 0 1.2390 3.1488 -0.6243 H 0 0 0 0 0 0 0.3877 4.4165 -2.4399 H 0 0 0 0 0 0 1.3862 3.0334 -2.9506 H 0 0 0 0 0 0 0.2279 3.7539 -4.0615 H 0 0 0 0 0 0 -2.4825 1.5331 -2.7203 H 0 0 0 0 0 0 -4.0969 -0.2050 -3.8333 H 0 0 0 0 0 0 -5.5529 -0.2160 -2.8532 H 0 0 0 0 0 0 -7.8504 3.8044 2.1950 H 0 0 0 0 0 0 -2.7425 3.9131 -0.2989 H 0 0 0 0 0 0 -0.6474 5.2167 -0.1646 H 0 0 0 0 0 0 -2.6578 8.2642 2.1070 H 0 0 0 0 0 0 -4.7727 6.9748 1.9841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 26 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 25 2 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02457645 > -129.921 > 6.51927e-05 > 1 $$$$ ZINC02457645 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.8215 -0.8397 -0.5489 C 0 0 0 0 0 0 3.7189 -1.1663 0.2847 O 0 0 0 0 0 0 2.5858 -0.3871 0.1996 C 0 0 0 0 0 0 2.4450 0.7213 -0.6683 C 0 0 0 0 0 0 1.2492 1.4620 -0.6891 C 0 0 0 0 0 0 0.1744 1.1066 0.1587 C 0 0 0 0 0 0 0.3005 0.0022 1.0289 C 0 0 0 0 0 0 1.5102 -0.7349 1.0395 C 0 0 0 0 0 0 -0.7886 -0.2902 1.8276 O 0 0 0 0 0 0 -0.6909 -1.3906 2.7204 C 0 0 0 0 0 0 -1.0692 1.7892 0.2101 N 0 0 0 0 0 0 -1.5071 2.8742 -0.4495 C 0 0 0 0 0 0 -0.8509 3.5033 -1.2753 O 0 0 0 0 0 0 -2.9279 3.3535 -0.1479 C 0 0 0 0 0 0 -3.7984 2.4387 1.1689 S 0 0 0 0 0 0 -5.4040 3.2895 1.3348 C 0 0 0 0 0 0 -6.3048 2.9599 2.2273 N 0 0 0 0 0 0 -4.9228 4.5468 -0.3205 H 0 0 0 0 0 0 -7.5313 3.6530 2.3072 C 0 0 0 0 0 0 -8.4269 3.4018 3.1107 O 0 0 0 0 0 0 -7.7193 4.7657 1.3247 C 0 0 0 0 0 0 -8.7877 5.6528 1.0562 C 0 0 0 0 0 0 -8.4483 6.4509 0.0372 N 0 0 0 0 0 0 -7.1805 6.0962 -0.3367 N 0 0 0 0 0 0 -6.7482 5.0454 0.4500 C 0 0 0 0 0 0 -5.5731 4.3261 0.4138 N 0 0 0 0 0 0 -6.5232 6.7627 -1.3983 C 0 0 0 0 0 0 -5.1368 7.0293 -1.3302 C 0 0 0 0 0 0 -4.4890 7.6852 -2.3962 C 0 0 0 0 0 0 -5.2220 8.0832 -3.5301 C 0 0 0 0 0 0 -6.6047 7.8310 -3.5981 C 0 0 0 0 0 0 -7.2551 7.1754 -2.5338 C 0 0 0 0 0 0 -4.5972 8.7119 -4.5519 F 0 0 0 0 0 0 4.5580 -0.9115 -1.6050 H 0 0 0 0 0 0 5.1989 0.1616 -0.3370 H 0 0 0 0 0 0 5.6332 -1.5431 -0.3637 H 0 0 0 0 0 0 3.2394 1.0273 -1.3313 H 0 0 0 0 0 0 1.1864 2.2981 -1.3676 H 0 0 0 0 0 0 1.6448 -1.5845 1.6903 H 0 0 0 0 0 0 -0.5307 -2.3268 2.1838 H 0 0 0 0 0 0 0.1117 -1.2466 3.4450 H 0 0 0 0 0 0 -1.6231 -1.4861 3.2770 H 0 0 0 0 0 0 -1.7218 1.3829 0.8682 H 0 0 0 0 0 0 -2.8645 4.4054 0.1316 H 0 0 0 0 0 0 -3.5020 3.2859 -1.0721 H 0 0 0 0 0 0 -9.7544 5.7417 1.5307 H 0 0 0 0 0 0 -4.5667 6.7589 -0.4541 H 0 0 0 0 0 0 -3.4306 7.8955 -2.3466 H 0 0 0 0 0 0 -7.1646 8.1444 -4.4668 H 0 0 0 0 0 0 -8.3182 6.9874 -2.5883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 25 2 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02457645 > -18.5508 > 7.32925e-05 > 1 $$$$ ZINC02459943 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.8060 1.8368 -7.1829 C 0 0 0 0 0 0 2.3356 2.0677 -5.7389 C 0 0 0 0 0 0 0.9300 1.5024 -5.4112 C 0 0 1 0 0 0 0.2282 1.9560 -6.1132 H 0 0 0 0 0 0 0.8868 -0.0229 -5.6378 C 0 0 0 0 0 0 0.4696 1.8768 -3.9698 C 0 0 2 0 0 0 1.1296 1.3558 -3.2724 H 0 0 0 0 0 0 -0.9853 1.4773 -3.6331 C 0 0 0 0 0 0 -1.8837 2.1077 -4.5300 O 0 0 0 0 0 0 0.6040 3.3092 -3.7272 N 0 0 0 0 0 0 0.7696 3.8803 -2.5266 C 0 0 0 0 0 0 0.8954 3.2145 -1.4995 O 0 0 0 0 0 0 0.7564 5.3377 -2.5965 C 0 0 0 0 0 0 1.5286 6.1026 -3.3737 C 0 0 0 0 0 0 1.2438 7.4484 -3.2247 N 0 0 0 0 0 0 0.2040 7.5240 -2.2163 O 0 0 0 0 0 0 -0.1959 6.2043 -1.8377 C 0 0 2 0 0 0 -1.1993 6.0350 -2.2308 H 0 0 0 0 0 0 -0.1908 6.0088 -0.3267 C 0 0 0 0 0 0 0.7420 6.7188 0.4591 C 0 0 0 0 0 0 0.7880 6.5332 1.8507 C 0 0 0 0 0 0 -0.0985 5.6338 2.4668 C 0 0 0 0 0 0 -1.0276 4.9157 1.6903 C 0 0 0 0 0 0 -1.0795 5.0908 0.2843 C 0 0 0 0 0 0 -1.9623 4.4107 -0.5274 O 0 0 0 0 0 0 -2.5460 3.2208 -0.0191 C 0 0 0 0 0 0 2.1266 7.5561 2.9632 Br 0 0 0 0 0 0 2.6904 5.7017 -4.1870 C 0 0 0 0 0 0 3.6880 4.8534 -3.6586 C 0 0 0 0 0 0 4.7910 4.4826 -4.4523 C 0 0 0 0 0 0 4.9006 4.9581 -5.7735 C 0 0 0 0 0 0 3.9090 5.8083 -6.3007 C 0 0 0 0 0 0 2.8065 6.1827 -5.5077 C 0 0 0 0 0 0 3.7327 2.3792 -7.3722 H 0 0 0 0 0 0 3.0038 0.7847 -7.3858 H 0 0 0 0 0 0 2.0659 2.1901 -7.9014 H 0 0 0 0 0 0 2.3414 3.1450 -5.5832 H 0 0 0 0 0 0 3.0724 1.6630 -5.0440 H 0 0 0 0 0 0 1.1562 -0.2881 -6.6591 H 0 0 0 0 0 0 1.5698 -0.5444 -4.9667 H 0 0 0 0 0 0 -0.1121 -0.4274 -5.4817 H 0 0 0 0 0 0 -1.1204 0.3969 -3.6765 H 0 0 0 0 0 0 -1.2358 1.7676 -2.6112 H 0 0 0 0 0 0 -2.7685 1.9298 -4.2490 H 0 0 0 0 0 0 0.4568 3.9129 -4.5205 H 0 0 0 0 0 0 2.0174 8.0343 -2.9380 H 0 0 0 0 0 0 1.4291 7.4088 -0.0065 H 0 0 0 0 0 0 -0.0615 5.4947 3.5368 H 0 0 0 0 0 0 -1.6934 4.2354 2.1977 H 0 0 0 0 0 0 -3.2776 3.4375 0.7599 H 0 0 0 0 0 0 -3.0670 2.7050 -0.8254 H 0 0 0 0 0 0 -1.7885 2.5399 0.3724 H 0 0 0 0 0 0 3.6144 4.4857 -2.6446 H 0 0 0 0 0 0 5.5519 3.8314 -4.0468 H 0 0 0 0 0 0 5.7459 4.6709 -6.3824 H 0 0 0 0 0 0 3.9936 6.1736 -7.3141 H 0 0 0 0 0 0 2.0470 6.8338 -5.9170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC02459943 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > 17_R_16_13_19_18 > 27.0725 > 5.76155e-05 > 1 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > 17_R_16_13_19_18 $$$$ ZINC02462990 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.4030 0.7429 2.7125 C 0 0 0 0 0 0 0.6181 0.7614 1.5642 C 0 0 0 0 0 0 0.1851 1.6019 0.3378 C 0 0 1 0 0 0 -0.8149 1.2726 0.0511 H 0 0 0 0 0 0 0.0766 3.0942 0.7265 C 0 0 0 0 0 0 1.1244 1.3766 -0.8892 C 0 0 1 0 0 0 2.1552 1.5491 -0.5714 H 0 0 0 0 0 0 1.0328 -0.0407 -1.4960 C 0 0 0 0 0 0 -0.2380 -0.2209 -2.1057 O 0 0 0 0 0 0 0.7890 2.2825 -1.9792 N 0 0 0 0 0 0 1.4441 3.3824 -2.3654 C 0 0 0 0 0 0 2.4832 3.7425 -1.8161 O 0 0 0 0 0 0 0.7796 4.0798 -3.4676 C 0 0 0 0 0 0 1.3997 4.7675 -4.4316 C 0 0 0 0 0 0 0.5067 5.4375 -5.2507 N 0 0 0 0 0 0 -0.8139 5.1241 -4.7441 O 0 0 0 0 0 0 -0.6969 4.3394 -3.5596 C 0 0 1 0 0 0 -0.9893 4.9569 -2.7084 H 0 0 0 0 0 0 -1.5782 3.0976 -3.6299 C 0 0 0 0 0 0 -1.6712 2.3585 -4.8251 C 0 0 0 0 0 0 -2.4372 1.1789 -4.8668 C 0 0 0 0 0 0 -3.0981 0.7093 -3.7135 C 0 0 0 0 0 0 -2.9982 1.4360 -2.4982 C 0 0 0 0 0 0 -2.2590 2.6411 -2.4814 C 0 0 0 0 0 0 -3.6183 0.9708 -1.2446 N 0 3 0 0 0 0 -4.1178 1.8223 -0.5152 O 0 0 0 0 0 0 -3.5567 -0.2197 -0.9571 O 0 5 0 0 0 0 -4.0302 -0.7407 -3.8586 Cl 0 0 0 0 0 0 2.8341 4.7838 -4.7788 C 0 0 0 0 0 0 3.4549 6.0161 -5.0748 C 0 0 0 0 0 0 4.8215 6.0562 -5.4152 C 0 0 0 0 0 0 5.5713 4.8656 -5.4633 C 0 0 0 0 0 0 4.9548 3.6337 -5.1726 C 0 0 0 0 0 0 3.5883 3.5907 -4.8325 C 0 0 0 0 0 0 7.2434 4.9152 -5.8824 Cl 0 0 0 0 0 0 -0.5028 1.7168 3.1905 H 0 0 0 0 0 0 -1.3889 0.4360 2.3610 H 0 0 0 0 0 0 -0.0973 0.0389 3.4869 H 0 0 0 0 0 0 0.7762 -0.2753 1.2754 H 0 0 0 0 0 0 1.5802 1.1165 1.9365 H 0 0 0 0 0 0 1.0520 3.5027 0.9937 H 0 0 0 0 0 0 -0.3227 3.7032 -0.0827 H 0 0 0 0 0 0 -0.5925 3.2501 1.5710 H 0 0 0 0 0 0 1.2054 -0.8198 -0.7551 H 0 0 0 0 0 0 1.8056 -0.1722 -2.2554 H 0 0 0 0 0 0 -0.3620 -1.1442 -2.2803 H 0 0 0 0 0 0 -0.0140 1.9834 -2.5171 H 0 0 0 0 0 0 0.5439 5.2147 -6.2368 H 0 0 0 0 0 0 -1.1552 2.6983 -5.7120 H 0 0 0 0 0 0 -2.5149 0.6226 -5.7896 H 0 0 0 0 0 0 -2.1818 3.1924 -1.5550 H 0 0 0 0 0 0 2.8872 6.9345 -5.0307 H 0 0 0 0 0 0 5.2973 7.0004 -5.6355 H 0 0 0 0 0 0 5.5332 2.7225 -5.2079 H 0 0 0 0 0 0 3.1274 2.6397 -4.6110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02462990 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 17_S_16_13_19_18 > 39.5501 > 0.000121014 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 17_S_16_13_19_18 $$$$ ZINC02464828 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.0023 3.4168 -7.9382 C 0 0 0 0 0 0 -4.5754 3.2129 -7.6996 N 0 0 0 0 0 0 -3.9203 2.3472 -8.6774 C 0 0 0 0 0 0 -3.9165 3.7725 -6.6512 C 0 0 0 0 0 0 -4.4917 4.8365 -5.9152 C 0 0 0 0 0 0 -3.8101 5.4182 -4.8289 C 0 0 0 0 0 0 -2.5394 4.9424 -4.4538 C 0 0 0 0 0 0 -1.9510 3.8877 -5.1803 C 0 0 0 0 0 0 -2.6351 3.3092 -6.2665 C 0 0 0 0 0 0 -1.8461 5.5622 -3.3098 C 0 0 0 0 0 0 -1.2045 4.9709 -2.2957 C 0 0 0 0 0 0 -0.4970 6.0039 -1.4822 C 0 0 1 0 0 0 0.5773 5.8214 -1.5406 H 0 0 0 0 0 0 -0.7991 7.2165 -2.1751 O 0 0 0 0 0 0 -1.6681 6.9344 -3.3013 N 0 0 0 0 0 0 -0.9535 6.0639 -0.0324 C 0 0 0 0 0 0 -2.2761 6.4566 0.2667 C 0 0 0 0 0 0 -2.7237 6.4884 1.6001 C 0 0 0 0 0 0 -1.8505 6.1309 2.6444 C 0 0 0 0 0 0 -0.5288 5.7406 2.3522 C 0 0 0 0 0 0 -0.0797 5.7048 1.0179 C 0 0 0 0 0 0 1.1933 5.3268 0.7574 F 0 0 0 0 0 0 -4.6216 7.0365 2.0142 Br 0 0 0 0 0 0 -1.1527 3.5467 -1.9811 C 0 0 0 0 0 0 -0.1513 2.9547 -1.5855 O 0 0 0 0 0 0 -2.3327 2.9318 -2.1181 N 0 0 0 0 0 0 -2.6115 1.5344 -1.8353 C 0 0 0 0 0 0 -4.0128 1.4267 -1.2222 C 0 0 0 0 0 0 -4.9309 2.1494 -2.0258 O 0 0 0 0 0 0 -6.1792 4.4001 -8.3759 H 0 0 0 0 0 0 -6.4158 2.6680 -8.6148 H 0 0 0 0 0 0 -6.5648 3.3478 -7.0060 H 0 0 0 0 0 0 -3.7655 1.3509 -8.2614 H 0 0 0 0 0 0 -4.5075 2.2432 -9.5906 H 0 0 0 0 0 0 -2.9507 2.7541 -8.9679 H 0 0 0 0 0 0 -5.4615 5.2308 -6.1756 H 0 0 0 0 0 0 -4.2709 6.2274 -4.2810 H 0 0 0 0 0 0 -0.9742 3.5134 -4.9102 H 0 0 0 0 0 0 -2.1587 2.4951 -6.7901 H 0 0 0 0 0 0 -1.2618 7.3389 -4.1356 H 0 0 0 0 0 0 -2.9485 6.7341 -0.5321 H 0 0 0 0 0 0 -2.1966 6.1568 3.6669 H 0 0 0 0 0 0 0.1459 5.4654 3.1491 H 0 0 0 0 0 0 -3.1346 3.4587 -2.4406 H 0 0 0 0 0 0 -1.8703 1.0999 -1.1617 H 0 0 0 0 0 0 -2.5611 0.9768 -2.7713 H 0 0 0 0 0 0 -4.3186 0.3818 -1.1512 H 0 0 0 0 0 0 -4.0187 1.8367 -0.2108 H 0 0 0 0 0 0 -5.8013 2.0429 -1.6694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02464828 > 12_R_14_16_11_13 > 14.9913 > 0.000128813 > 1 > 12_R_14_16_11_13 $$$$ ZINC02465128 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -3.7610 0.5610 -3.6129 C 0 0 0 0 0 0 -2.3746 0.4904 -4.2687 C 0 0 0 0 0 0 -1.2313 0.7753 -3.2836 C 0 0 2 0 0 0 -1.3984 1.7474 -2.8164 H 0 0 0 0 0 0 0.1525 0.7906 -3.9508 C 0 0 0 0 0 0 1.1417 0.8611 -2.8915 N 0 0 0 0 0 0 2.3566 1.4113 -2.9761 C 0 0 0 0 0 0 2.7785 1.8579 -4.0405 O 0 0 0 0 0 0 3.0629 1.4274 -1.6934 C 0 0 0 0 0 0 4.3866 1.5075 -1.5175 C 0 0 0 0 0 0 4.7327 1.5024 -0.1768 N 0 0 0 0 0 0 3.4920 1.3611 0.5580 O 0 0 0 0 0 0 2.3949 1.3801 -0.3510 C 0 0 1 0 0 0 1.8532 0.4390 -0.2444 H 0 0 0 0 0 0 1.4653 2.5549 -0.0726 C 0 0 0 0 0 0 2.0041 3.8389 0.1446 C 0 0 0 0 0 0 1.1534 4.9337 0.3840 C 0 0 0 0 0 0 -0.2444 4.7596 0.4104 C 0 0 0 0 0 0 -0.7981 3.4724 0.1988 C 0 0 0 0 0 0 0.0642 2.3802 -0.0493 C 0 0 0 0 0 0 -2.2506 3.2456 0.2212 N 0 3 0 0 0 0 -2.7461 2.6654 -0.7393 O 0 0 0 0 0 0 -2.8807 3.6059 1.2092 O 0 5 0 0 0 0 -1.2354 6.1533 0.6674 Cl 0 0 0 0 0 0 5.4686 1.4481 -2.5187 C 0 0 0 0 0 0 5.4860 0.4643 -3.5278 C 0 0 0 0 0 0 6.5443 0.4194 -4.4559 C 0 0 0 0 0 0 7.6089 1.3504 -4.3938 C 0 0 0 0 0 0 7.5807 2.3301 -3.3722 C 0 0 0 0 0 0 6.5236 2.3779 -2.4429 C 0 0 0 0 0 0 8.6314 1.3041 -5.2882 N 0 0 0 0 0 0 9.5693 2.4086 -5.4758 C 0 0 0 0 0 0 8.8700 0.1576 -6.1618 C 0 0 0 0 0 0 -1.2186 -0.2099 -2.2609 O 0 0 0 0 0 0 -4.5500 0.3913 -4.3457 H 0 0 0 0 0 0 -3.8725 -0.1864 -2.8269 H 0 0 0 0 0 0 -3.9324 1.5391 -3.1615 H 0 0 0 0 0 0 -2.3360 1.2223 -5.0771 H 0 0 0 0 0 0 -2.2389 -0.4844 -4.7388 H 0 0 0 0 0 0 0.2385 1.6413 -4.6305 H 0 0 0 0 0 0 0.3239 -0.1128 -4.5374 H 0 0 0 0 0 0 0.8054 0.4989 -2.0108 H 0 0 0 0 0 0 5.3755 0.7775 0.1157 H 0 0 0 0 0 0 3.0762 3.9815 0.1255 H 0 0 0 0 0 0 1.5745 5.9159 0.5426 H 0 0 0 0 0 0 -0.3693 1.4040 -0.2161 H 0 0 0 0 0 0 4.6867 -0.2571 -3.6031 H 0 0 0 0 0 0 6.5124 -0.3375 -5.2237 H 0 0 0 0 0 0 8.3723 3.0568 -3.2777 H 0 0 0 0 0 0 6.5237 3.1358 -1.6734 H 0 0 0 0 0 0 10.2990 2.4312 -4.6656 H 0 0 0 0 0 0 10.1141 2.3289 -6.4173 H 0 0 0 0 0 0 9.0433 3.3642 -5.4933 H 0 0 0 0 0 0 8.7664 -0.7780 -5.6107 H 0 0 0 0 0 0 8.1567 0.1529 -6.9869 H 0 0 0 0 0 0 9.8749 0.1674 -6.5854 H 0 0 0 0 0 0 -1.4257 -1.0465 -2.6520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 34 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 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 43 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC02465128 > 3_R_34_5_2_4 > 13_S_12_9_15_14 > 30.4022 > 7.31343e-05 > 1 > 3_R_34_5_2_4 > 13_S_12_9_15_14 $$$$ ZINC02465263 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.7240 -3.0823 5.0256 C 0 0 0 0 0 0 -5.6814 -3.9346 5.5944 N 0 0 0 0 0 0 -5.9456 -4.3760 6.9625 C 0 0 0 0 0 0 -4.5763 -4.3073 4.8961 C 0 0 0 0 0 0 -4.2430 -3.6785 3.6718 C 0 0 0 0 0 0 -3.0790 -4.0357 2.9652 C 0 0 0 0 0 0 -2.2286 -5.0377 3.4700 C 0 0 0 0 0 0 -2.5604 -5.6953 4.6690 C 0 0 0 0 0 0 -3.7212 -5.3289 5.3768 C 0 0 0 0 0 0 -0.9959 -5.4109 2.7594 C 0 0 0 0 0 0 0.0013 -4.6265 2.3319 C 0 0 0 0 0 0 0.9585 -5.4440 1.5258 C 0 0 2 0 0 0 0.9648 -5.0662 0.5021 H 0 0 0 0 0 0 0.3616 -6.7421 1.5364 O 0 0 0 0 0 0 -0.8482 -6.7185 2.3337 N 0 0 0 0 0 0 2.3702 -5.4788 2.0921 C 0 0 0 0 0 0 2.6004 -6.0653 3.3554 C 0 0 0 0 0 0 3.8935 -6.0757 3.9091 C 0 0 0 0 0 0 4.9670 -5.5032 3.2015 C 0 0 0 0 0 0 4.7442 -4.9207 1.9383 C 0 0 0 0 0 0 3.4499 -4.9065 1.3833 C 0 0 0 0 0 0 3.2571 -4.3453 0.1669 F 0 0 0 0 0 0 4.2059 -6.9034 5.7233 Br 0 0 0 0 0 0 0.2120 -3.2006 2.5835 C 0 0 0 0 0 0 0.8147 -2.4480 1.8217 O 0 0 0 0 0 0 -0.2484 -2.7817 3.7701 N 0 0 0 0 0 0 -0.1303 -1.4292 4.3008 C 0 0 2 0 0 0 -0.3628 -0.7125 3.5095 H 0 0 0 0 0 0 1.3058 -1.1714 4.8088 C 0 0 0 0 0 0 1.4323 0.1997 5.4919 C 0 0 0 0 0 0 0.4142 0.3520 6.6324 C 0 0 0 0 0 0 -1.0164 0.1132 6.1263 C 0 0 0 0 0 0 -1.1460 -1.2621 5.4513 C 0 0 1 0 0 0 -0.9926 -2.0452 6.1964 H 0 0 0 0 0 0 -2.4499 -1.3829 4.9271 O 0 0 0 0 0 0 -6.9918 -3.4175 4.0225 H 0 0 0 0 0 0 -7.6394 -3.0948 5.6183 H 0 0 0 0 0 0 -6.3805 -2.0490 4.9617 H 0 0 0 0 0 0 -5.0511 -4.2847 7.5799 H 0 0 0 0 0 0 -6.7247 -3.7840 7.4441 H 0 0 0 0 0 0 -6.2649 -5.4190 6.9707 H 0 0 0 0 0 0 -4.8530 -2.8865 3.2659 H 0 0 0 0 0 0 -2.8370 -3.5217 2.0461 H 0 0 0 0 0 0 -1.9199 -6.4749 5.0560 H 0 0 0 0 0 0 -3.9408 -5.8529 6.2941 H 0 0 0 0 0 0 -1.6071 -7.1009 1.7835 H 0 0 0 0 0 0 1.7796 -6.5080 3.9004 H 0 0 0 0 0 0 5.9585 -5.5123 3.6290 H 0 0 0 0 0 0 5.5637 -4.4806 1.3899 H 0 0 0 0 0 0 -0.8350 -3.4153 4.2917 H 0 0 0 0 0 0 2.0124 -1.2275 3.9794 H 0 0 0 0 0 0 1.5961 -1.9530 5.5121 H 0 0 0 0 0 0 2.4452 0.3320 5.8744 H 0 0 0 0 0 0 1.2780 0.9884 4.7537 H 0 0 0 0 0 0 0.6462 -0.3548 7.4303 H 0 0 0 0 0 0 0.4925 1.3480 7.0700 H 0 0 0 0 0 0 -1.2816 0.8977 5.4154 H 0 0 0 0 0 0 -1.7193 0.1970 6.9558 H 0 0 0 0 0 0 -3.0621 -1.5299 5.6336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC02465263 > 12_S_14_16_11_13 > 27_R_26_33_29_28 > 33_R_35_27_32_34 > 17.0897 > 7.59453e-05 > 1 > 12_S_14_16_11_13 > 27_R_26_33_29_28 > 33_R_35_27_32_34 $$$$ ZINC02465456 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.4920 1.0380 0.4497 C 0 0 0 0 0 0 -0.0968 -0.2807 0.2259 N 0 0 0 0 0 0 -0.7552 -0.8489 1.4006 C 0 0 0 0 0 0 -0.0437 -0.9180 -0.9724 C 0 0 0 0 0 0 -0.8766 -2.0309 -1.2405 C 0 0 0 0 0 0 -0.8164 -2.6989 -2.4783 C 0 0 0 0 0 0 0.0850 -2.2674 -3.4723 C 0 0 0 0 0 0 0.9095 -1.1537 -3.2258 C 0 0 0 0 0 0 0.8463 -0.4880 -1.9864 C 0 0 0 0 0 0 0.1853 -2.9680 -4.7652 C 0 0 0 0 0 0 0.2721 -4.2826 -4.9908 C 0 0 0 0 0 0 0.1618 -4.5487 -6.4552 C 0 0 1 0 0 0 -0.7305 -5.1467 -6.6463 H 0 0 0 0 0 0 -0.0443 -3.2407 -6.9974 O 0 0 0 0 0 0 0.0185 -2.2524 -5.9369 N 0 0 0 0 0 0 1.3974 -5.2189 -7.0465 C 0 0 0 0 0 0 2.5106 -4.4251 -7.3977 C 0 0 0 0 0 0 3.6754 -5.0185 -7.9118 C 0 0 0 0 0 0 3.7362 -6.4126 -8.0768 C 0 0 0 0 0 0 2.6335 -7.2137 -7.7240 C 0 0 0 0 0 0 1.4547 -6.6254 -7.2001 C 0 0 0 0 0 0 0.3453 -7.3548 -6.8345 O 0 0 0 0 0 0 0.4842 -8.7583 -6.6728 C 0 0 0 0 0 0 5.2624 -3.8717 -8.4028 Br 0 0 0 0 0 0 0.4132 -5.3319 -3.9878 C 0 0 0 0 0 0 -0.2775 -6.3455 -3.9173 O 0 0 0 0 0 0 1.3907 -5.0792 -3.1055 N 0 0 0 0 0 0 1.7320 -5.9388 -1.9764 C 0 0 0 0 0 0 0.6813 -5.8551 -0.8591 C 0 0 0 0 0 0 1.0416 -6.6652 0.3130 C 0 0 0 0 0 0 1.3279 -7.3010 1.2353 N 0 0 0 0 0 0 1.5746 0.9599 0.5567 H 0 0 0 0 0 0 0.2752 1.7068 -0.3845 H 0 0 0 0 0 0 0.0995 1.5155 1.3484 H 0 0 0 0 0 0 -1.8381 -0.7481 1.3173 H 0 0 0 0 0 0 -0.5144 -1.9073 1.5081 H 0 0 0 0 0 0 -0.4426 -0.3579 2.3231 H 0 0 0 0 0 0 -1.5849 -2.3835 -0.5067 H 0 0 0 0 0 0 -1.4693 -3.5410 -2.6585 H 0 0 0 0 0 0 1.6023 -0.8119 -3.9816 H 0 0 0 0 0 0 1.5049 0.3520 -1.8274 H 0 0 0 0 0 0 -0.8058 -1.6672 -5.9915 H 0 0 0 0 0 0 2.4714 -3.3528 -7.2723 H 0 0 0 0 0 0 4.6319 -6.8657 -8.4751 H 0 0 0 0 0 0 2.7145 -8.2797 -7.8694 H 0 0 0 0 0 0 1.3039 -9.0043 -5.9962 H 0 0 0 0 0 0 -0.4314 -9.1601 -6.2390 H 0 0 0 0 0 0 0.6415 -9.2555 -7.6305 H 0 0 0 0 0 0 1.9140 -4.2245 -3.2303 H 0 0 0 0 0 0 1.8369 -6.9713 -2.3157 H 0 0 0 0 0 0 2.7064 -5.6369 -1.5911 H 0 0 0 0 0 0 0.5570 -4.8263 -0.5214 H 0 0 0 0 0 0 -0.2897 -6.2044 -1.2106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 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 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 3 0 0 0 M END > ZINC02465456 > 12_S_14_11_16_13 > 24.6854 > 0.000135252 > 1 > 12_S_14_11_16_13 $$$$ ZINC02465536 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.8490 -0.1524 2.7532 C 0 0 0 0 0 0 -0.0216 0.3974 1.7162 N 0 0 0 0 0 0 -0.8675 -0.5943 1.0555 C 0 0 0 0 0 0 -0.0281 1.7139 1.3815 C 0 0 0 0 0 0 -0.6309 2.1546 0.1788 C 0 0 0 0 0 0 -0.6545 3.5204 -0.1608 C 0 0 0 0 0 0 -0.0820 4.4741 0.7045 C 0 0 0 0 0 0 0.5398 4.0498 1.8933 C 0 0 0 0 0 0 0.5640 2.6823 2.2282 C 0 0 0 0 0 0 -0.1507 5.9144 0.3987 C 0 0 0 0 0 0 -1.2179 6.6434 0.0488 C 0 0 0 0 0 0 -0.7771 8.0191 -0.3305 C 0 0 2 0 0 0 -0.9886 8.1707 -1.3885 H 0 0 0 0 0 0 0.6426 7.9530 -0.1703 O 0 0 0 0 0 0 1.0237 6.6392 0.3114 N 0 0 0 0 0 0 -1.3851 9.1229 0.5312 C 0 0 0 0 0 0 -0.9798 9.2302 1.8805 C 0 0 0 0 0 0 -1.5342 10.2151 2.7200 C 0 0 0 0 0 0 -2.5024 11.1013 2.2161 C 0 0 0 0 0 0 -2.9136 11.0024 0.8748 C 0 0 0 0 0 0 -2.3624 10.0194 0.0289 C 0 0 0 0 0 0 -2.9056 9.9547 -1.6109 Cl 0 0 0 0 0 0 -3.0369 12.0489 3.0216 F 0 0 0 0 0 0 -2.6153 6.2164 0.0078 C 0 0 0 0 0 0 -3.4388 6.6073 -0.8152 O 0 0 0 0 0 0 -2.9293 5.3571 0.9853 N 0 0 0 0 0 0 -4.2103 4.7321 1.2729 C 0 0 1 0 0 0 -4.9228 5.5184 1.5302 H 0 0 0 0 0 0 -4.7615 3.9058 0.0883 C 0 0 0 0 0 0 -6.0589 3.1735 0.4741 C 0 0 0 0 0 0 -5.8675 2.2950 1.7218 C 0 0 0 0 0 0 -5.2984 3.1094 2.8949 C 0 0 0 0 0 0 -3.9907 3.8030 2.4852 C 0 0 2 0 0 0 -3.2498 3.0407 2.2319 H 0 0 0 0 0 0 -3.4837 4.5559 3.5691 O 0 0 0 0 0 0 0.4553 0.0771 3.7441 H 0 0 0 0 0 0 0.9479 -1.2358 2.6736 H 0 0 0 0 0 0 1.8544 0.2641 2.6766 H 0 0 0 0 0 0 -0.4568 -0.8561 0.0795 H 0 0 0 0 0 0 -0.9560 -1.5113 1.6395 H 0 0 0 0 0 0 -1.8784 -0.2102 0.9124 H 0 0 0 0 0 0 -1.0811 1.4539 -0.5073 H 0 0 0 0 0 0 -1.1283 3.8317 -1.0808 H 0 0 0 0 0 0 0.9815 4.7738 2.5630 H 0 0 0 0 0 0 1.0312 2.3961 3.1578 H 0 0 0 0 0 0 1.7395 6.2652 -0.2988 H 0 0 0 0 0 0 -0.2359 8.5503 2.2706 H 0 0 0 0 0 0 -1.2199 10.2932 3.7504 H 0 0 0 0 0 0 -3.6574 11.6853 0.4932 H 0 0 0 0 0 0 -2.2200 5.1666 1.6792 H 0 0 0 0 0 0 -4.9624 4.5486 -0.7691 H 0 0 0 0 0 0 -4.0145 3.1811 -0.2382 H 0 0 0 0 0 0 -6.8445 3.9072 0.6615 H 0 0 0 0 0 0 -6.4038 2.5644 -0.3623 H 0 0 0 0 0 0 -6.8180 1.8431 2.0080 H 0 0 0 0 0 0 -5.1928 1.4701 1.4876 H 0 0 0 0 0 0 -6.0300 3.8544 3.2123 H 0 0 0 0 0 0 -5.1310 2.4522 3.7488 H 0 0 0 0 0 0 -3.3467 3.9758 4.3032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC02465536 > 12_S_14_16_11_13 > 27_S_26_33_29_28 > 33_S_35_27_32_34 > 21.6066 > 9.24024e-05 > 1 > 12_S_14_16_11_13 > 27_S_26_33_29_28 > 33_S_35_27_32_34 $$$$ ZINC02466592 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -0.2686 5.0534 -3.8981 C 0 0 0 0 0 0 0.9276 4.0898 -3.8744 C 0 0 0 0 0 0 1.0670 3.1864 -5.1301 C 0 0 1 0 0 0 0.1388 2.6199 -5.2241 H 0 0 0 0 0 0 1.2181 4.0433 -6.4040 C 0 0 0 0 0 0 2.2333 2.1594 -4.9983 C 0 0 2 0 0 0 3.1760 2.7091 -5.0451 H 0 0 0 0 0 0 2.2598 1.0710 -6.0934 C 0 0 0 0 0 0 1.1440 0.2054 -5.9442 O 0 0 0 0 0 0 2.1504 1.4366 -3.7391 N 0 0 0 0 0 0 2.9616 1.5515 -2.6809 C 0 0 0 0 0 0 3.9046 2.3380 -2.6513 O 0 0 0 0 0 0 2.5665 0.6782 -1.5829 C 0 0 0 0 0 0 2.2356 -0.6134 -1.6633 C 0 0 0 0 0 0 1.8712 -1.1315 -0.4341 N 0 0 0 0 0 0 2.0012 -0.0345 0.5093 O 0 0 0 0 0 0 2.4215 1.1500 -0.1758 C 0 0 2 0 0 0 3.4023 1.4340 0.2049 H 0 0 0 0 0 0 1.4083 2.2834 -0.0302 C 0 0 0 0 0 0 0.0323 1.9838 -0.1475 C 0 0 0 0 0 0 -0.9327 3.0069 -0.0828 C 0 0 0 0 0 0 -0.5286 4.3412 0.0981 C 0 0 0 0 0 0 0.8380 4.6501 0.2183 C 0 0 0 0 0 0 1.8088 3.6311 0.1543 C 0 0 0 0 0 0 3.4724 4.0757 0.3002 Cl 0 0 0 0 0 0 -1.4544 5.3271 0.1537 F 0 0 0 0 0 0 2.3320 -1.4996 -2.8358 C 0 0 0 0 0 0 1.2109 -2.2549 -3.2255 C 0 0 0 0 0 0 1.2616 -3.0426 -4.3916 C 0 0 0 0 0 0 2.4336 -3.0963 -5.1851 C 0 0 0 0 0 0 3.5641 -2.3575 -4.7598 C 0 0 0 0 0 0 3.5160 -1.5662 -3.5967 C 0 0 0 0 0 0 2.4685 -3.8272 -6.3300 N 0 0 0 0 0 0 3.5512 -3.7269 -7.3070 C 0 0 0 0 0 0 1.4454 -4.8149 -6.6690 C 0 0 0 0 0 0 -0.1507 5.8334 -4.6496 H 0 0 0 0 0 0 -1.1999 4.5233 -4.0990 H 0 0 0 0 0 0 -0.3763 5.5523 -2.9344 H 0 0 0 0 0 0 0.8033 3.4722 -2.9854 H 0 0 0 0 0 0 1.8494 4.6519 -3.7175 H 0 0 0 0 0 0 1.2627 3.4339 -7.3048 H 0 0 0 0 0 0 0.3711 4.7140 -6.5419 H 0 0 0 0 0 0 2.1216 4.6526 -6.3664 H 0 0 0 0 0 0 2.2796 1.4919 -7.0979 H 0 0 0 0 0 0 3.1711 0.4784 -5.9951 H 0 0 0 0 0 0 1.3118 -0.5951 -6.4234 H 0 0 0 0 0 0 1.4332 0.7242 -3.7235 H 0 0 0 0 0 0 2.4143 -1.9162 -0.0966 H 0 0 0 0 0 0 -0.2814 0.9602 -0.2951 H 0 0 0 0 0 0 -1.9830 2.7723 -0.1757 H 0 0 0 0 0 0 1.1429 5.6765 0.3553 H 0 0 0 0 0 0 0.2975 -2.2077 -2.6502 H 0 0 0 0 0 0 0.3718 -3.5836 -4.6738 H 0 0 0 0 0 0 4.4874 -2.3798 -5.3177 H 0 0 0 0 0 0 4.3871 -0.9982 -3.3031 H 0 0 0 0 0 0 4.4441 -4.2341 -6.9388 H 0 0 0 0 0 0 3.2840 -4.1737 -8.2655 H 0 0 0 0 0 0 3.8038 -2.6842 -7.5033 H 0 0 0 0 0 0 0.5308 -4.3205 -6.9989 H 0 0 0 0 0 0 1.7675 -5.4880 -7.4646 H 0 0 0 0 0 0 1.2076 -5.4375 -5.8053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 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 48 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02466592 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > 17_S_16_19_13_18 > 22.047 > 6.46823e-05 > 1 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > 17_S_16_19_13_18 $$$$ ZINC02467542 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.0973 0.4616 0.3980 C 0 0 0 0 0 0 0.2581 -0.6781 0.0320 N 0 0 0 0 0 0 -0.5307 -1.2223 1.1362 C 0 0 0 0 0 0 0.2141 -1.1838 -1.2293 C 0 0 0 0 0 0 -0.7465 -2.1611 -1.5864 C 0 0 0 0 0 0 -0.7693 -2.7157 -2.8796 C 0 0 0 0 0 0 0.1696 -2.2994 -3.8439 C 0 0 0 0 0 0 1.1085 -1.3042 -3.5186 C 0 0 0 0 0 0 1.1329 -0.7576 -2.2205 C 0 0 0 0 0 0 0.2074 -2.9357 -5.1714 C 0 0 0 0 0 0 0.3101 -4.2402 -5.4409 C 0 0 0 0 0 0 0.1088 -4.4695 -6.9009 C 0 0 1 0 0 0 -0.7991 -5.0552 -7.0445 H 0 0 0 0 0 0 -0.1353 -3.1468 -7.3931 O 0 0 0 0 0 0 -0.0375 -2.1873 -6.3067 N 0 0 0 0 0 0 1.3084 -5.1130 -7.5914 C 0 0 0 0 0 0 2.4538 -4.3242 -7.8415 C 0 0 0 0 0 0 3.5917 -4.8853 -8.4519 C 0 0 0 0 0 0 3.5948 -6.2437 -8.8144 C 0 0 0 0 0 0 2.4611 -7.0384 -8.5671 C 0 0 0 0 0 0 1.3188 -6.4828 -7.9571 C 0 0 0 0 0 0 -0.0421 -7.5106 -7.6777 Cl 0 0 0 0 0 0 4.6888 -6.7856 -9.3988 F 0 0 0 0 0 0 0.5348 -5.3027 -4.4674 C 0 0 0 0 0 0 -0.1144 -6.3416 -4.3867 O 0 0 0 0 0 0 1.5270 -5.0118 -3.6205 N 0 0 0 0 0 0 1.8226 -5.6976 -2.3766 C 0 0 0 0 0 0 2.4296 -4.6600 -1.4150 C 0 0 1 0 0 0 1.7176 -3.8399 -1.3035 H 0 0 0 0 0 0 2.7300 -5.2100 -0.0317 C 0 0 0 0 0 0 3.4984 -6.3844 0.1322 C 0 0 0 0 0 0 3.7733 -6.8771 1.4229 C 0 0 0 0 0 0 3.2885 -6.1961 2.5560 C 0 0 0 0 0 0 2.5313 -5.0196 2.3987 C 0 0 0 0 0 0 2.2549 -4.5269 1.1086 C 0 0 0 0 0 0 3.5889 -4.1232 -2.0185 O 0 0 0 0 0 0 2.1486 0.1710 0.4130 H 0 0 0 0 0 0 0.9753 1.2760 -0.3174 H 0 0 0 0 0 0 0.8486 0.8640 1.3807 H 0 0 0 0 0 0 -1.5813 -0.9521 1.0219 H 0 0 0 0 0 0 -0.4571 -2.3100 1.1681 H 0 0 0 0 0 0 -0.1956 -0.8547 2.1068 H 0 0 0 0 0 0 -1.4793 -2.5100 -0.8755 H 0 0 0 0 0 0 -1.4992 -3.4754 -3.1203 H 0 0 0 0 0 0 1.8346 -0.9810 -4.2505 H 0 0 0 0 0 0 1.8886 -0.0199 -1.9997 H 0 0 0 0 0 0 -0.8748 -1.6183 -6.2983 H 0 0 0 0 0 0 2.4550 -3.2794 -7.5645 H 0 0 0 0 0 0 4.4634 -4.2768 -8.6436 H 0 0 0 0 0 0 2.4692 -8.0811 -8.8464 H 0 0 0 0 0 0 2.0377 -4.1483 -3.7528 H 0 0 0 0 0 0 0.9112 -6.1170 -1.9451 H 0 0 0 0 0 0 2.5007 -6.5278 -2.5743 H 0 0 0 0 0 0 3.8805 -6.9172 -0.7260 H 0 0 0 0 0 0 4.3577 -7.7778 1.5451 H 0 0 0 0 0 0 3.5010 -6.5737 3.5459 H 0 0 0 0 0 0 2.1654 -4.4922 3.2678 H 0 0 0 0 0 0 1.6823 -3.6163 0.9976 H 0 0 0 0 0 0 4.2909 -4.7434 -1.8922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 36 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC02467542 > 12_R_14_16_11_13 > 28_R_36_27_30_29 > 17.6618 > 0.000103179 > 1 > 12_R_14_16_11_13 > 28_R_36_27_30_29 $$$$ ZINC02467696 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.5953 4.7709 -5.0151 C 0 0 0 0 0 0 -2.4523 4.4418 -3.7844 C 0 0 0 0 0 0 -2.0292 3.1402 -3.0851 C 0 0 2 0 0 0 -2.0376 2.3238 -3.8099 H 0 0 0 0 0 0 -2.9459 2.7861 -1.9060 C 0 0 0 0 0 0 -2.4926 1.5582 -1.2726 N 0 0 0 0 0 0 -3.1816 0.9076 -0.3276 C 0 0 0 0 0 0 -4.2687 1.3279 0.0639 O 0 0 0 0 0 0 -2.5569 -0.3309 0.1359 C 0 0 0 0 0 0 -1.2590 -0.5671 0.3527 C 0 0 0 0 0 0 -1.0182 -1.8750 0.7304 N 0 0 0 0 0 0 -2.3043 -2.5414 0.6790 O 0 0 0 0 0 0 -3.3256 -1.5941 0.3585 C 0 0 1 0 0 0 -3.7918 -1.8918 -0.5817 H 0 0 0 0 0 0 -4.3676 -1.5101 1.4627 C 0 0 0 0 0 0 -3.9548 -1.4146 2.8091 C 0 0 0 0 0 0 -4.9082 -1.3048 3.8377 C 0 0 0 0 0 0 -6.2810 -1.2897 3.5268 C 0 0 0 0 0 0 -6.6985 -1.3841 2.1846 C 0 0 0 0 0 0 -5.7456 -1.4926 1.1534 C 0 0 0 0 0 0 -6.1640 -1.5848 -0.1314 F 0 0 0 0 0 0 -4.3075 -1.1654 5.7599 Br 0 0 0 0 0 0 -0.1166 0.3476 0.2088 C 0 0 0 0 0 0 0.4135 0.9522 1.3654 C 0 0 0 0 0 0 1.5345 1.7963 1.2663 C 0 0 0 0 0 0 2.1301 2.0237 0.0118 C 0 0 0 0 0 0 1.6099 1.4063 -1.1428 C 0 0 0 0 0 0 0.4794 0.5556 -1.0563 C 0 0 0 0 0 0 -0.0987 -0.0749 -2.1388 O 0 0 0 0 0 0 0.4828 0.1090 -3.4215 C 0 0 0 0 0 0 -0.3679 -0.6530 -4.4383 C 0 0 0 0 0 0 -0.7127 3.2909 -2.5937 O 0 0 0 0 0 0 -0.5499 4.9199 -4.7426 H 0 0 0 0 0 0 -1.6350 3.9661 -5.7495 H 0 0 0 0 0 0 -1.9433 5.6827 -5.5007 H 0 0 0 0 0 0 -3.4931 4.3548 -4.0999 H 0 0 0 0 0 0 -2.4190 5.2762 -3.0826 H 0 0 0 0 0 0 -3.9706 2.6537 -2.2599 H 0 0 0 0 0 0 -2.9690 3.5881 -1.1663 H 0 0 0 0 0 0 -1.5938 1.1910 -1.5677 H 0 0 0 0 0 0 -0.3655 -2.3844 0.1482 H 0 0 0 0 0 0 -2.9020 -1.4241 3.0507 H 0 0 0 0 0 0 -7.0099 -1.2036 4.3185 H 0 0 0 0 0 0 -7.7500 -1.3702 1.9400 H 0 0 0 0 0 0 -0.0405 0.7665 2.3284 H 0 0 0 0 0 0 1.9388 2.2647 2.1524 H 0 0 0 0 0 0 2.9906 2.6724 -0.0668 H 0 0 0 0 0 0 2.0912 1.6107 -2.0867 H 0 0 0 0 0 0 0.5090 1.1652 -3.6911 H 0 0 0 0 0 0 1.5054 -0.2712 -3.4326 H 0 0 0 0 0 0 -0.4006 -1.7166 -4.2018 H 0 0 0 0 0 0 -1.3919 -0.2793 -4.4469 H 0 0 0 0 0 0 0.0370 -0.5446 -5.4445 H 0 0 0 0 0 0 -0.7271 3.8914 -1.8629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 32 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02467696 > 3_R_32_5_2_4 > 13_R_12_15_9_14 > 13.1437 > 0.000116802 > 1 > 3_R_32_5_2_4 > 13_R_12_15_9_14 $$$$ ZINC02467992 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.5378 1.9415 5.3075 C 0 0 0 0 0 0 3.5242 0.4631 4.9183 C 0 0 0 0 0 0 3.7719 0.3767 3.5237 O 0 0 0 0 0 0 3.9159 -0.8709 2.9537 C 0 0 0 0 0 0 3.6752 -2.0883 3.6379 C 0 0 0 0 0 0 3.8376 -3.3215 2.9759 C 0 0 0 0 0 0 4.2446 -3.3554 1.6288 C 0 0 0 0 0 0 4.4852 -2.1528 0.9392 C 0 0 0 0 0 0 4.3071 -0.9200 1.5958 C 0 0 0 0 0 0 4.5841 0.3263 0.8652 C 0 0 0 0 0 0 3.7123 1.1480 0.2755 C 0 0 0 0 0 0 4.4378 2.3352 -0.2627 C 0 0 2 0 0 0 4.3814 2.3096 -1.3520 H 0 0 0 0 0 0 5.7880 2.0938 0.1433 O 0 0 0 0 0 0 5.8805 0.8009 0.7957 N 0 0 0 0 0 0 3.9255 3.6622 0.2778 C 0 0 0 0 0 0 3.9583 3.9085 1.6683 C 0 0 0 0 0 0 3.4627 5.1182 2.1877 C 0 0 0 0 0 0 2.9304 6.0906 1.3206 C 0 0 0 0 0 0 2.8950 5.8506 -0.0671 C 0 0 0 0 0 0 3.3899 4.6399 -0.5895 C 0 0 0 0 0 0 3.3477 4.4292 -1.9258 F 0 0 0 0 0 0 3.5163 5.4600 4.1766 Br 0 0 0 0 0 0 2.2674 0.9785 0.1702 C 0 0 0 0 0 0 1.6178 1.1639 -0.8569 O 0 0 0 0 0 0 1.6908 0.6314 1.3267 N 0 0 0 0 0 0 0.2654 0.4470 1.5500 C 0 0 1 0 0 0 -0.2736 1.2761 1.0855 H 0 0 0 0 0 0 -0.2213 -0.8824 0.9338 C 0 0 0 0 0 0 -1.7037 -1.1419 1.2491 C 0 0 0 0 0 0 -1.9710 -1.1035 2.7623 C 0 0 0 0 0 0 -1.4858 0.2192 3.3760 C 0 0 0 0 0 0 0.0021 0.4557 3.0696 C 0 0 2 0 0 0 0.5943 -0.3249 3.5512 H 0 0 0 0 0 0 0.3887 1.7055 3.6017 O 0 0 0 0 0 0 4.5043 2.3959 5.0884 H 0 0 0 0 0 0 2.7795 2.4982 4.7566 H 0 0 0 0 0 0 3.3412 2.0709 6.3716 H 0 0 0 0 0 0 2.5545 0.0264 5.1603 H 0 0 0 0 0 0 4.2922 -0.0715 5.4796 H 0 0 0 0 0 0 3.3641 -2.1042 4.6709 H 0 0 0 0 0 0 3.6531 -4.2456 3.5047 H 0 0 0 0 0 0 4.3742 -4.3022 1.1241 H 0 0 0 0 0 0 4.8010 -2.1737 -0.0943 H 0 0 0 0 0 0 6.3538 0.9181 1.6820 H 0 0 0 0 0 0 4.3602 3.1636 2.3392 H 0 0 0 0 0 0 2.5496 7.0178 1.7220 H 0 0 0 0 0 0 2.4864 6.5923 -0.7370 H 0 0 0 0 0 0 2.2811 0.6021 2.1482 H 0 0 0 0 0 0 -0.0798 -0.8694 -0.1479 H 0 0 0 0 0 0 0.3824 -1.7087 1.3121 H 0 0 0 0 0 0 -2.3166 -0.3902 0.7491 H 0 0 0 0 0 0 -2.0072 -2.1061 0.8395 H 0 0 0 0 0 0 -3.0366 -1.2348 2.9545 H 0 0 0 0 0 0 -1.4650 -1.9408 3.2451 H 0 0 0 0 0 0 -2.0805 1.0423 2.9758 H 0 0 0 0 0 0 -1.6564 0.2066 4.4529 H 0 0 0 0 0 0 0.1488 1.7404 4.5148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 58 1 0 0 0 M END > ZINC02467992 > 12_S_14_16_11_13 > 27_S_26_33_29_28 > 33_S_35_27_32_34 > 21.33 > 5.42101e-05 > 1 > 12_S_14_16_11_13 > 27_S_26_33_29_28 > 33_S_35_27_32_34 $$$$ ZINC02468096 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.5073 0.6420 4.2823 C 0 0 0 0 0 0 6.9944 1.9985 3.7966 C 0 0 0 0 0 0 5.5932 2.0461 4.0200 O 0 0 0 0 0 0 4.8975 3.1723 3.6267 C 0 0 0 0 0 0 5.5101 4.3140 3.0503 C 0 0 0 0 0 0 4.7357 5.4244 2.6613 C 0 0 0 0 0 0 3.3415 5.4141 2.8456 C 0 0 0 0 0 0 2.7213 4.2900 3.4192 C 0 0 0 0 0 0 3.4923 3.1720 3.8029 C 0 0 0 0 0 0 2.8191 1.9905 4.3803 C 0 0 0 0 0 0 1.7887 1.2903 3.8898 C 0 0 0 0 0 0 1.4449 0.1923 4.8451 C 0 0 1 0 0 0 1.6273 -0.7686 4.3626 H 0 0 0 0 0 0 2.4131 0.3571 5.8851 O 0 0 0 0 0 0 3.2091 1.5411 5.6282 N 0 0 0 0 0 0 0.0236 0.2585 5.3895 C 0 0 0 0 0 0 -0.2780 1.1768 6.4180 C 0 0 0 0 0 0 -1.5882 1.2862 6.9133 C 0 0 0 0 0 0 -2.6076 0.4775 6.3819 C 0 0 0 0 0 0 -2.3172 -0.4371 5.3517 C 0 0 0 0 0 0 -1.0006 -0.5504 4.8412 C 0 0 0 0 0 0 -0.6688 -1.4310 3.8362 O 0 0 0 0 0 0 -1.6767 -1.7314 2.8823 C 0 0 0 0 0 0 -2.0081 2.6043 8.3839 Br 0 0 0 0 0 0 1.1783 1.4285 2.5666 C 0 0 0 0 0 0 -0.0170 1.2848 2.3166 O 0 0 0 0 0 0 2.0695 1.7163 1.6090 N 0 0 0 0 0 0 1.8236 1.8840 0.1857 C 0 0 1 0 0 0 1.3535 0.9726 -0.1900 H 0 0 0 0 0 0 0.9101 3.0934 -0.1164 C 0 0 0 0 0 0 0.7476 3.3067 -1.6314 C 0 0 0 0 0 0 2.1084 3.4514 -2.3329 C 0 0 0 0 0 0 3.0271 2.2597 -2.0176 C 0 0 0 0 0 0 3.1906 2.0871 -0.4995 C 0 0 2 0 0 0 3.6761 2.9761 -0.0906 H 0 0 0 0 0 0 4.0202 0.9743 -0.2332 O 0 0 0 0 0 0 8.5828 0.5530 4.1286 H 0 0 0 0 0 0 7.3087 0.5062 5.3455 H 0 0 0 0 0 0 7.0233 -0.1735 3.7442 H 0 0 0 0 0 0 7.2163 2.1156 2.7347 H 0 0 0 0 0 0 7.4957 2.7984 4.3439 H 0 0 0 0 0 0 6.5767 4.3662 2.8960 H 0 0 0 0 0 0 5.2144 6.2897 2.2257 H 0 0 0 0 0 0 2.7473 6.2681 2.5530 H 0 0 0 0 0 0 1.6499 4.2843 3.5634 H 0 0 0 0 0 0 4.1907 1.2976 5.6921 H 0 0 0 0 0 0 0.5017 1.8028 6.8265 H 0 0 0 0 0 0 -3.6127 0.5617 6.7666 H 0 0 0 0 0 0 -3.1181 -1.0496 4.9681 H 0 0 0 0 0 0 -1.2190 -2.2080 2.0157 H 0 0 0 0 0 0 -2.4150 -2.4233 3.2881 H 0 0 0 0 0 0 -2.1807 -0.8285 2.5332 H 0 0 0 0 0 0 3.0443 1.7193 1.8724 H 0 0 0 0 0 0 1.3249 3.9939 0.3386 H 0 0 0 0 0 0 -0.0748 2.9505 0.3293 H 0 0 0 0 0 0 0.2042 2.4622 -2.0582 H 0 0 0 0 0 0 0.1350 4.1896 -1.8181 H 0 0 0 0 0 0 1.9638 3.5359 -3.4107 H 0 0 0 0 0 0 2.5871 4.3781 -2.0131 H 0 0 0 0 0 0 2.6061 1.3506 -2.4505 H 0 0 0 0 0 0 3.9972 2.4110 -2.4919 H 0 0 0 0 0 0 4.8485 1.0986 -0.6708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 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 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 62 1 0 0 0 M END > ZINC02468096 > 12_S_14_11_16_13 > 28_S_27_34_30_29 > 34_S_36_28_33_35 > 28.0246 > 9.08081e-05 > 1 > 12_S_14_11_16_13 > 28_S_27_34_30_29 > 34_S_36_28_33_35 $$$$ ZINC02468141 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.7205 -2.6314 -4.0211 C 0 0 0 0 0 0 -2.3910 -2.7772 -3.2791 C 0 0 0 0 0 0 -2.4128 -1.9004 -2.1631 O 0 0 0 0 0 0 -1.2715 -1.7800 -1.3957 C 0 0 0 0 0 0 -0.1202 -2.5905 -1.5619 C 0 0 0 0 0 0 1.0138 -2.3991 -0.7483 C 0 0 0 0 0 0 1.0136 -1.4014 0.2437 C 0 0 0 0 0 0 -0.1238 -0.5937 0.4223 C 0 0 0 0 0 0 -1.2581 -0.7791 -0.3955 C 0 0 0 0 0 0 -2.4351 0.0918 -0.2167 C 0 0 0 0 0 0 -2.5083 1.4256 -0.2894 C 0 0 0 0 0 0 -3.9133 1.8555 -0.0190 C 0 0 2 0 0 0 -3.9260 2.3869 0.9319 H 0 0 0 0 0 0 -4.5989 0.6136 0.1599 O 0 0 0 0 0 0 -3.6463 -0.4790 0.1269 N 0 0 0 0 0 0 -4.5389 2.6811 -1.1405 C 0 0 0 0 0 0 -4.8029 2.0509 -2.3775 C 0 0 0 0 0 0 -5.3514 2.7789 -3.4504 C 0 0 0 0 0 0 -5.6386 4.1464 -3.2950 C 0 0 0 0 0 0 -5.3776 4.7835 -2.0686 C 0 0 0 0 0 0 -4.8283 4.0612 -0.9906 C 0 0 0 0 0 0 -4.5318 4.9023 0.4903 Cl 0 0 0 0 0 0 -6.1661 4.8479 -4.3257 F 0 0 0 0 0 0 -1.4456 2.3596 -0.6558 C 0 0 0 0 0 0 -1.3264 3.4935 -0.1979 O 0 0 0 0 0 0 -0.6168 1.8764 -1.5897 N 0 0 0 0 0 0 0.4848 2.5634 -2.2435 C 0 0 1 0 0 0 0.0914 3.4675 -2.7131 H 0 0 0 0 0 0 1.6135 2.9473 -1.2609 C 0 0 0 0 0 0 2.8013 3.5875 -2.0005 C 0 0 0 0 0 0 3.3274 2.6791 -3.1246 C 0 0 0 0 0 0 2.2005 2.2749 -4.0896 C 0 0 0 0 0 0 1.0431 1.6151 -3.3243 C 0 0 2 0 0 0 1.4051 0.6978 -2.8544 H 0 0 0 0 0 0 0.0104 1.2647 -4.2241 O 0 0 0 0 0 0 -3.7549 -3.2845 -4.8931 H 0 0 0 0 0 0 -4.5597 -2.8905 -3.3753 H 0 0 0 0 0 0 -3.8651 -1.6066 -4.3640 H 0 0 0 0 0 0 -1.5678 -2.5244 -3.9494 H 0 0 0 0 0 0 -2.2630 -3.8095 -2.9501 H 0 0 0 0 0 0 -0.0816 -3.3708 -2.3062 H 0 0 0 0 0 0 1.8849 -3.0243 -0.8820 H 0 0 0 0 0 0 1.8819 -1.2578 0.8709 H 0 0 0 0 0 0 -0.1252 0.1720 1.1853 H 0 0 0 0 0 0 -3.9753 -1.1833 -0.5228 H 0 0 0 0 0 0 -4.5792 1.0011 -2.5015 H 0 0 0 0 0 0 -5.5509 2.2929 -4.3940 H 0 0 0 0 0 0 -5.5984 5.8340 -1.9554 H 0 0 0 0 0 0 -0.8458 0.9774 -1.9891 H 0 0 0 0 0 0 1.2457 3.6462 -0.5089 H 0 0 0 0 0 0 1.9511 2.0628 -0.7192 H 0 0 0 0 0 0 2.4901 4.5454 -2.4205 H 0 0 0 0 0 0 3.6020 3.8101 -1.2941 H 0 0 0 0 0 0 4.1223 3.1875 -3.6718 H 0 0 0 0 0 0 3.7764 1.7846 -2.6905 H 0 0 0 0 0 0 1.8390 3.1585 -4.6185 H 0 0 0 0 0 0 2.5942 1.5968 -4.8472 H 0 0 0 0 0 0 0.3738 0.7244 -4.9091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 58 1 0 0 0 M END > ZINC02468141 > 12_S_14_16_11_13 > 27_S_26_33_29_28 > 33_S_35_27_32_34 > 27.7643 > 6.52857e-05 > 1 > 12_S_14_16_11_13 > 27_S_26_33_29_28 > 33_S_35_27_32_34 $$$$ ZINC02468430 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.7726 2.7516 4.3330 C 0 0 0 0 0 0 2.2843 2.8484 2.8794 C 0 0 0 0 0 0 0.8342 2.3579 2.6555 C 0 0 2 0 0 0 0.1892 2.9244 3.3284 H 0 0 0 0 0 0 0.6940 0.8647 3.0314 C 0 0 0 0 0 0 0.3478 2.6215 1.1999 C 0 0 2 0 0 0 1.0299 2.0888 0.5338 H 0 0 0 0 0 0 0.3472 4.0965 0.7510 C 0 0 0 0 0 0 -0.3897 4.8944 1.6596 O 0 0 0 0 0 0 -1.0049 2.1122 1.0072 N 0 0 0 0 0 0 -1.3892 1.2174 0.0884 C 0 0 0 0 0 0 -0.6063 0.7433 -0.7320 O 0 0 0 0 0 0 -2.7884 0.8251 0.2089 C 0 0 0 0 0 0 -3.8546 1.6218 0.3116 C 0 0 0 0 0 0 -5.0318 0.9070 0.4288 N 0 0 0 0 0 0 -4.6390 -0.4890 0.4720 O 0 0 0 0 0 0 -3.2246 -0.5993 0.2875 C 0 0 2 0 0 0 -3.0398 -1.0752 -0.6752 H 0 0 0 0 0 0 -2.5693 -1.3569 1.4405 C 0 0 0 0 0 0 -2.9347 -1.0224 2.7643 C 0 0 0 0 0 0 -2.3203 -1.6568 3.8605 C 0 0 0 0 0 0 -1.3306 -2.6309 3.6411 C 0 0 0 0 0 0 -0.9580 -2.9697 2.3279 C 0 0 0 0 0 0 -1.5686 -2.3380 1.2262 C 0 0 0 0 0 0 -1.0585 -2.7888 -0.3622 Cl 0 0 0 0 0 0 -0.7349 -3.2380 4.6939 F 0 0 0 0 0 0 -3.8923 3.0884 0.4010 C 0 0 0 0 0 0 -4.2576 3.8355 -0.7355 C 0 0 0 0 0 0 -4.3325 5.2384 -0.6579 C 0 0 0 0 0 0 -4.0540 5.8885 0.5593 C 0 0 0 0 0 0 -3.7047 5.1393 1.7004 C 0 0 0 0 0 0 -3.6241 3.7261 1.6341 C 0 0 0 0 0 0 -3.2900 2.9182 2.7024 O 0 0 0 0 0 0 -2.9027 3.5302 3.9231 C 0 0 0 0 0 0 -2.5451 2.4193 4.9120 C 0 0 0 0 0 0 3.7477 3.2268 4.4427 H 0 0 0 0 0 0 2.0842 3.2510 5.0154 H 0 0 0 0 0 0 2.8833 1.7176 4.6587 H 0 0 0 0 0 0 2.9674 2.3019 2.2277 H 0 0 0 0 0 0 2.3619 3.8956 2.5899 H 0 0 0 0 0 0 1.3235 0.2379 2.3991 H 0 0 0 0 0 0 0.9682 0.6767 4.0683 H 0 0 0 0 0 0 -0.3299 0.5095 2.9234 H 0 0 0 0 0 0 1.3636 4.4823 0.6705 H 0 0 0 0 0 0 -0.0896 4.1862 -0.2455 H 0 0 0 0 0 0 -0.5038 5.7517 1.2772 H 0 0 0 0 0 0 -1.7145 2.4893 1.6242 H 0 0 0 0 0 0 -5.5940 1.1138 1.2440 H 0 0 0 0 0 0 -3.6860 -0.2655 2.9373 H 0 0 0 0 0 0 -2.6019 -1.3958 4.8699 H 0 0 0 0 0 0 -0.1951 -3.7159 2.1653 H 0 0 0 0 0 0 -4.4782 3.3309 -1.6654 H 0 0 0 0 0 0 -4.6080 5.8136 -1.5303 H 0 0 0 0 0 0 -4.1141 6.9655 0.6202 H 0 0 0 0 0 0 -3.4994 5.6725 2.6158 H 0 0 0 0 0 0 -2.0403 4.1806 3.7705 H 0 0 0 0 0 0 -3.7191 4.1314 4.3257 H 0 0 0 0 0 0 -3.3996 1.7674 5.0935 H 0 0 0 0 0 0 -1.7307 1.8035 4.5316 H 0 0 0 0 0 0 -2.2302 2.8356 5.8688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 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 48 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02468430 > 3_S_6_2_5_4 > 6_R_10_8_3_7 > 17_S_16_19_13_18 > 27.1204 > 9.79855e-05 > 1 > 3_S_6_2_5_4 > 6_R_10_8_3_7 > 17_S_16_19_13_18 $$$$ ZINC02470402 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.6726 -4.6003 -1.4227 C 0 0 0 0 0 0 7.9577 -3.3414 -0.9097 C 0 0 0 0 0 0 6.4259 -3.4469 -0.9594 C 0 0 1 0 0 0 6.1136 -4.3346 -0.4058 H 0 0 0 0 0 0 5.7392 -2.1952 -0.3783 C 0 0 0 0 0 0 4.2888 -2.3138 -0.4506 N 0 0 0 0 0 0 3.5523 -3.0926 0.3503 C 0 0 0 0 0 0 4.0399 -3.7122 1.2936 O 0 0 0 0 0 0 2.1616 -3.1881 -0.0723 C 0 0 0 0 0 0 1.3018 -2.1810 -0.2433 C 0 0 0 0 0 0 0.0420 -2.6392 -0.5899 N 0 0 0 0 0 0 0.1608 -4.0807 -0.7140 O 0 0 0 0 0 0 1.4951 -4.4843 -0.3993 C 0 0 1 0 0 0 1.4805 -5.1163 0.4904 H 0 0 0 0 0 0 2.1622 -5.2286 -1.5538 C 0 0 0 0 0 0 1.5875 -5.2353 -2.8426 C 0 0 0 0 0 0 2.2586 -5.8534 -3.9151 C 0 0 0 0 0 0 3.5207 -6.4491 -3.7211 C 0 0 0 0 0 0 4.1074 -6.4455 -2.4328 C 0 0 0 0 0 0 3.4055 -5.8662 -1.3552 C 0 0 0 0 0 0 5.4484 -6.9927 -2.1902 N 0 3 0 0 0 0 5.5779 -7.7903 -1.2680 O 0 0 0 0 0 0 6.3777 -6.5609 -2.8662 O 0 5 0 0 0 0 4.2996 -7.1842 -5.0785 Cl 0 0 0 0 0 0 1.5078 -0.7447 0.0196 C 0 0 0 0 0 0 2.0845 -0.3045 1.2313 C 0 0 0 0 0 0 2.2793 1.0714 1.4620 C 0 0 0 0 0 0 1.8964 2.0109 0.4848 C 0 0 0 0 0 0 1.3170 1.5749 -0.7222 C 0 0 0 0 0 0 1.1215 0.1999 -0.9548 C 0 0 0 0 0 0 0.8490 2.7238 -1.9196 Cl 0 0 0 0 0 0 6.0290 -3.5832 -2.3104 O 0 0 0 0 0 0 9.7513 -4.5123 -1.2915 H 0 0 0 0 0 0 8.3463 -5.4903 -0.8831 H 0 0 0 0 0 0 8.4884 -4.7652 -2.4845 H 0 0 0 0 0 0 8.2930 -2.4725 -1.4781 H 0 0 0 0 0 0 8.2655 -3.1649 0.1221 H 0 0 0 0 0 0 6.0437 -1.3041 -0.9283 H 0 0 0 0 0 0 6.0435 -2.0413 0.6589 H 0 0 0 0 0 0 3.8437 -1.9064 -1.2577 H 0 0 0 0 0 0 -0.3744 -2.2716 -1.4347 H 0 0 0 0 0 0 0.6336 -4.7590 -3.0182 H 0 0 0 0 0 0 1.8110 -5.8574 -4.8984 H 0 0 0 0 0 0 3.8637 -5.8671 -0.3759 H 0 0 0 0 0 0 2.3728 -1.0173 1.9917 H 0 0 0 0 0 0 2.7195 1.4061 2.3903 H 0 0 0 0 0 0 2.0441 3.0667 0.6600 H 0 0 0 0 0 0 0.6819 -0.1198 -1.8875 H 0 0 0 0 0 0 6.5026 -4.3175 -2.6820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 32 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 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 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC02470402 > 3_S_32_5_2_4 > 13_S_12_9_15_14 > 24.399 > 0.000128832 > 1 > 3_S_32_5_2_4 > 13_S_12_9_15_14 $$$$ ZINC02498838 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.0948 -0.2056 -9.1979 C 0 0 0 0 0 0 0.8834 -0.5600 -8.0716 O 0 0 0 0 0 0 0.6046 0.0444 -6.8657 C 0 0 0 0 0 0 1.4097 -0.3175 -5.7691 C 0 0 0 0 0 0 1.1995 0.2476 -4.4970 C 0 0 0 0 0 0 0.1722 1.2003 -4.3002 C 0 0 0 0 0 0 -0.6432 1.5568 -5.3946 C 0 0 0 0 0 0 -0.4303 0.9900 -6.6662 C 0 0 0 0 0 0 -0.1201 1.8056 -3.0470 N 0 0 0 0 0 0 0.6326 1.8795 -1.9354 C 0 0 0 0 0 0 1.7686 1.4235 -1.8272 O 0 0 0 0 0 0 -0.0007 2.6088 -0.7408 C 0 0 0 0 0 0 -0.1777 1.6500 0.4535 C 0 0 0 0 0 0 -0.7850 2.3692 1.6694 C 0 0 0 0 0 0 0.0587 3.5896 2.0970 C 0 0 0 0 0 0 0.2485 4.5418 0.8998 C 0 0 0 0 0 0 0.8556 3.8196 -0.3156 C 0 0 0 0 0 0 -0.5654 4.3364 3.2911 C 0 0 0 0 0 0 -0.6099 3.4816 4.4801 N 0 0 2 0 0 0 -2.0636 3.3967 5.3783 S 0 0 0 0 0 0 -1.7883 2.5900 6.5740 O 0 0 0 0 0 0 -2.6096 4.7575 5.4686 O 0 0 0 0 0 0 -3.1479 2.4529 4.3390 C 0 0 0 0 0 0 -3.2203 1.0827 4.2799 C 0 0 0 0 0 0 -4.1706 0.6191 3.3207 C 0 0 0 0 0 0 -4.7882 1.6650 2.6929 C 0 0 0 0 0 0 -4.2628 3.2271 3.2399 S 0 0 0 0 0 0 -6.1807 1.4544 1.2467 Br 0 0 0 0 0 0 0.1825 0.8571 -9.4276 H 0 0 0 0 0 0 0.4426 -0.7606 -10.0691 H 0 0 0 0 0 0 -0.9553 -0.4580 -9.0443 H 0 0 0 0 0 0 2.1996 -1.0414 -5.9054 H 0 0 0 0 0 0 1.8378 -0.0742 -3.6882 H 0 0 0 0 0 0 -1.4401 2.2754 -5.2731 H 0 0 0 0 0 0 -1.0763 1.2976 -7.4737 H 0 0 0 0 0 0 -1.0053 2.2814 -2.9926 H 0 0 0 0 0 0 -0.9859 2.9738 -1.0347 H 0 0 0 0 0 0 -0.8125 0.8097 0.1687 H 0 0 0 0 0 0 0.7870 1.2206 0.7314 H 0 0 0 0 0 0 -1.8019 2.6848 1.4342 H 0 0 0 0 0 0 -0.8648 1.6613 2.4947 H 0 0 0 0 0 0 1.0460 3.2327 2.3965 H 0 0 0 0 0 0 0.8945 5.3734 1.1846 H 0 0 0 0 0 0 -0.7103 4.9807 0.6200 H 0 0 0 0 0 0 1.8686 3.4917 -0.0732 H 0 0 0 0 0 0 0.9553 4.5182 -1.1475 H 0 0 0 0 0 0 0.0077 5.2328 3.5318 H 0 0 0 0 0 0 -1.5704 4.6769 3.0364 H 0 0 0 0 0 0 0.1644 3.6540 5.1186 H 0 0 0 0 0 0 -2.6186 0.4193 4.8843 H 0 0 0 0 0 0 -4.3592 -0.4269 3.1281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 M END > ZINC02498838 > -19.2741 > 0.000104163 > 1 > 19_R_20_18_49 $$$$ ZINC02520585 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -8.1721 8.4219 5.8186 C 0 0 0 0 0 0 -7.4308 8.6229 4.5968 C 0 0 0 0 0 0 -6.9242 7.5526 3.9634 C 0 0 0 0 0 0 -7.0909 6.2317 4.4505 N 0 0 0 0 0 0 -7.8231 6.0040 5.6609 C 0 0 0 0 0 0 -8.3561 7.1848 6.3196 C 0 0 0 0 0 0 -7.9904 4.8039 6.1220 N 0 0 0 0 0 0 -7.4510 3.7164 5.4502 C 0 0 0 0 0 0 -6.7510 3.8543 4.3025 C 0 0 0 0 0 0 -6.5461 5.1942 3.7370 C 0 0 0 0 0 0 -5.9254 5.3645 2.6810 O 0 0 0 0 0 0 -6.2473 2.7049 3.5642 C 0 0 0 0 0 0 -7.0416 1.8000 2.9546 C 0 0 0 0 0 0 -6.5587 0.5991 2.2969 C 0 0 0 0 0 0 -5.3657 0.2984 2.2296 O 0 0 0 0 0 0 -7.5676 -0.1574 1.7891 N 0 0 0 0 0 0 -8.8349 0.3356 1.9508 C 0 0 0 0 0 0 -10.3143 -0.2743 1.4669 S 0 0 0 0 0 0 -8.7800 1.8420 2.8040 S 0 0 0 0 0 0 -7.2351 -1.4422 1.0985 C 0 0 0 0 0 0 -7.5262 -1.4678 -0.4169 C 0 0 0 0 0 0 -7.8637 -2.9279 -0.7227 C 0 0 0 0 0 0 -8.5546 -3.4432 0.5401 C 0 0 0 0 0 0 -7.8658 -2.7198 1.7037 C 0 0 0 0 0 0 -7.6723 2.5065 6.0841 N 0 0 0 0 0 0 -8.9310 2.0464 6.6383 C 0 0 0 0 0 0 -9.2452 0.6748 6.1288 C 0 0 0 0 0 0 -10.4079 -0.0242 5.9622 C 0 0 0 0 0 0 -10.0457 -1.2880 5.4174 C 0 0 0 0 0 0 -8.6856 -1.2734 5.2973 C 0 0 0 0 0 0 -8.1824 -0.0804 5.7144 O 0 0 0 0 0 0 -8.5836 9.2752 6.3384 H 0 0 0 0 0 0 -7.2842 9.6176 4.1982 H 0 0 0 0 0 0 -6.3602 7.6548 3.0456 H 0 0 0 0 0 0 -8.9172 7.0912 7.2372 H 0 0 0 0 0 0 -5.1770 2.5506 3.5523 H 0 0 0 0 0 0 -6.1629 -1.6364 1.1611 H 0 0 0 0 0 0 -6.6779 -1.1133 -1.0044 H 0 0 0 0 0 0 -8.3762 -0.8423 -0.6859 H 0 0 0 0 0 0 -6.9433 -3.4892 -0.8906 H 0 0 0 0 0 0 -8.4839 -3.0367 -1.6133 H 0 0 0 0 0 0 -9.6115 -3.1750 0.5105 H 0 0 0 0 0 0 -8.4998 -4.5285 0.6320 H 0 0 0 0 0 0 -8.5638 -2.5288 2.5185 H 0 0 0 0 0 0 -7.0796 -3.3543 2.1163 H 0 0 0 0 0 0 -7.1337 1.7214 5.7402 H 0 0 0 0 0 0 -8.8609 2.0380 7.7262 H 0 0 0 0 0 0 -9.7329 2.7362 6.3720 H 0 0 0 0 0 0 -11.4002 0.3323 6.1987 H 0 0 0 0 0 0 -10.6990 -2.1063 5.1490 H 0 0 0 0 0 0 -7.9547 -1.9893 4.9479 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC02520585 > 55.5004 > 8.85562e-05 > 1 $$$$ ZINC02571226 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.9963 3.5157 0.2175 C 0 0 0 0 0 0 0.0070 3.0286 -0.7412 N 0 0 0 0 0 0 -0.0662 1.7058 -1.1026 C 0 0 0 0 0 0 -1.3405 1.3115 -1.0566 C 0 0 0 0 0 0 -2.1644 2.4249 -0.6295 C 0 0 0 0 0 0 -3.3828 2.4442 -0.4542 O 0 0 0 0 0 0 -1.2995 3.4530 -0.4517 N 0 0 0 0 0 0 -1.6398 4.8242 -0.2593 C 0 0 0 0 0 0 -2.6176 5.2003 0.6901 C 0 0 0 0 0 0 -2.9344 6.5585 0.8865 C 0 0 0 0 0 0 -2.2752 7.5523 0.1383 C 0 0 0 0 0 0 -1.2992 7.1869 -0.8084 C 0 0 0 0 0 0 -0.9822 5.8288 -1.0059 C 0 0 0 0 0 0 -1.9077 -0.5318 -1.5215 Br 0 0 0 0 0 0 1.1645 0.9219 -1.5093 C 0 0 0 0 0 0 1.8105 0.4038 -0.3554 O 0 0 0 0 0 0 2.9795 -0.3037 -0.5245 C 0 0 0 0 0 0 3.6074 -0.7813 0.6425 C 0 0 0 0 0 0 4.8104 -1.5090 0.5701 C 0 0 0 0 0 0 5.4144 -1.7565 -0.6784 C 0 0 0 0 0 0 4.7774 -1.3057 -1.8556 C 0 0 0 0 0 0 3.5744 -0.5779 -1.7809 C 0 0 0 0 0 0 6.6015 -2.5357 -0.7130 N 0 0 0 0 0 0 7.7699 -2.2746 -1.3560 C 0 0 0 0 0 0 8.1563 -0.8842 -2.2022 S 0 0 0 0 0 0 8.6053 -3.3283 -1.1770 N 0 0 0 0 0 0 9.9601 -3.4122 -1.7131 C 0 0 0 0 0 0 10.6353 -4.6800 -1.2387 C 0 0 0 0 0 0 11.0612 -5.6561 -2.0538 C 0 0 0 0 0 0 0.6785 3.3119 1.2410 H 0 0 0 0 0 0 1.9616 3.0316 0.0665 H 0 0 0 0 0 0 1.1540 4.5893 0.1163 H 0 0 0 0 0 0 -3.1328 4.4479 1.2706 H 0 0 0 0 0 0 -3.6866 6.8362 1.6107 H 0 0 0 0 0 0 -2.5211 8.5940 0.2881 H 0 0 0 0 0 0 -0.7959 7.9485 -1.3863 H 0 0 0 0 0 0 -0.2371 5.5599 -1.7406 H 0 0 0 0 0 0 0.8767 0.1191 -2.1896 H 0 0 0 0 0 0 1.8376 1.5912 -2.0476 H 0 0 0 0 0 0 3.1584 -0.5851 1.6050 H 0 0 0 0 0 0 5.2696 -1.8615 1.4818 H 0 0 0 0 0 0 5.2108 -1.5107 -2.8240 H 0 0 0 0 0 0 3.1309 -0.2445 -2.7062 H 0 0 0 0 0 0 6.5932 -3.3351 -0.1025 H 0 0 0 0 0 0 8.2707 -4.1401 -0.6849 H 0 0 0 0 0 0 9.9281 -3.3881 -2.8039 H 0 0 0 0 0 0 10.5504 -2.5551 -1.3839 H 0 0 0 0 0 0 10.7811 -4.7799 -0.1720 H 0 0 0 0 0 0 11.5433 -6.5399 -1.6616 H 0 0 0 0 0 0 10.9364 -5.5876 -3.1252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02571226 > 45.4544 > 9.84599e-05 > 1 $$$$ ZINC02623058 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.9933 3.4464 -2.3300 C 0 0 0 0 0 0 3.3149 4.7188 -1.8296 C 0 0 0 0 0 0 2.2170 4.6234 -0.9334 C 0 0 0 0 0 0 1.5845 5.8057 -0.4781 C 0 0 0 0 0 0 2.0435 7.0668 -0.8967 C 0 0 0 0 0 0 3.1315 7.1603 -1.7807 C 0 0 0 0 0 0 3.7660 5.9964 -2.2516 C 0 0 0 0 0 0 5.0883 6.1803 -3.3504 Cl 0 0 0 0 0 0 1.7787 3.3221 -0.5574 N 0 0 0 0 0 0 0.9851 2.9252 0.4527 C 0 0 0 0 0 0 0.4286 3.6659 1.2597 O 0 0 0 0 0 0 0.8410 1.4334 0.5324 C 0 0 0 0 0 0 2.0132 0.6460 0.5778 C 0 0 0 0 0 0 1.9251 -0.7546 0.6135 C 0 0 0 0 0 0 0.6724 -1.3893 0.6346 C 0 0 0 0 0 0 -0.5018 -0.6115 0.6204 C 0 0 0 0 0 0 -0.4340 0.8066 0.5662 C 0 0 0 0 0 0 -1.5582 1.6033 0.5025 O 0 0 0 0 0 0 -2.8259 1.0159 0.7571 C 0 0 0 0 0 0 3.4268 -1.7286 0.5811 S 0 0 0 0 0 0 4.1567 -1.5233 1.8405 O 0 0 0 0 0 0 3.1264 -3.0754 0.0747 O 0 0 0 0 0 0 4.3867 -0.9613 -0.6487 N 0 0 0 0 0 0 5.7645 -0.5643 -0.3623 C 0 0 0 0 0 0 6.2891 0.1379 -1.6317 C 0 0 0 0 0 0 5.1077 0.0126 -2.5484 C 0 0 0 0 0 0 4.0597 -0.6448 -1.9120 C 0 0 0 0 0 0 2.8528 -0.8950 -2.5927 C 0 0 0 0 0 0 2.7258 -0.4464 -3.9261 C 0 0 0 0 0 0 3.7929 0.2300 -4.5635 C 0 0 0 0 0 0 5.0042 0.4622 -3.8762 C 0 0 0 0 0 0 3.3298 2.9109 -3.0094 H 0 0 0 0 0 0 4.9250 3.6317 -2.8608 H 0 0 0 0 0 0 4.2390 2.7881 -1.4966 H 0 0 0 0 0 0 0.7352 5.7748 0.1882 H 0 0 0 0 0 0 1.5548 7.9625 -0.5420 H 0 0 0 0 0 0 3.4802 8.1299 -2.1051 H 0 0 0 0 0 0 2.1493 2.5660 -1.1082 H 0 0 0 0 0 0 2.9915 1.1049 0.5745 H 0 0 0 0 0 0 0.6210 -2.4686 0.6584 H 0 0 0 0 0 0 -1.4473 -1.1318 0.6335 H 0 0 0 0 0 0 -3.1071 0.3181 -0.0324 H 0 0 0 0 0 0 -2.8442 0.5028 1.7197 H 0 0 0 0 0 0 -3.5832 1.7992 0.7879 H 0 0 0 0 0 0 5.7981 0.0974 0.5042 H 0 0 0 0 0 0 6.3517 -1.4528 -0.1255 H 0 0 0 0 0 0 6.5293 1.1861 -1.4520 H 0 0 0 0 0 0 7.1613 -0.3666 -2.0489 H 0 0 0 0 0 0 2.0413 -1.4281 -2.1199 H 0 0 0 0 0 0 1.8091 -0.6319 -4.4672 H 0 0 0 0 0 0 3.6843 0.5607 -5.5869 H 0 0 0 0 0 0 5.8277 0.9679 -4.3596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02623058 > 23.174 > 0.000102472 > 1 $$$$ ZINC02624667 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8322 -2.2704 1.6398 C 0 0 0 0 0 0 1.0483 -1.9063 0.1579 C 0 0 1 0 0 0 2.2767 -2.6140 -0.4219 C 0 0 0 0 0 0 3.4359 -2.4259 -0.0489 O 0 0 0 0 0 0 1.8794 -3.4421 -1.3883 N 0 0 0 0 0 0 0.5596 -3.3642 -1.5832 C 0 0 0 0 0 0 -0.0844 -3.9386 -2.4556 O 0 0 0 0 0 0 0.0388 -2.5478 -0.6658 N 0 0 0 0 0 0 2.7893 -4.2142 -2.2353 C 0 0 0 0 0 0 2.9923 -5.6261 -1.6760 C 0 0 0 0 0 0 2.4413 -5.9591 -0.6268 O 0 0 0 0 0 0 3.8049 -6.4199 -2.3932 N 0 0 0 0 0 0 4.1850 -7.7700 -2.1504 C 0 0 0 0 0 0 5.3563 -8.2358 -2.7812 C 0 0 0 0 0 0 5.7982 -9.5620 -2.6146 C 0 0 0 0 0 0 5.0402 -10.4426 -1.8037 C 0 0 0 0 0 0 3.8515 -9.9998 -1.1719 C 0 0 0 0 0 0 3.4339 -8.6670 -1.3552 C 0 0 0 0 0 0 3.0523 -10.7949 -0.3780 O 0 0 0 0 0 0 3.4507 -12.1376 -0.1456 C 0 0 0 0 0 0 6.9598 -9.9120 -3.2697 O 0 0 0 0 0 0 7.4495 -11.2359 -3.1134 C 0 0 0 0 0 0 1.1364 -0.3852 -0.0599 C 0 0 0 0 0 0 2.1173 0.3713 0.6255 C 0 0 0 0 0 0 2.2090 1.7655 0.4489 C 0 0 0 0 0 0 1.3160 2.4255 -0.4147 C 0 0 0 0 0 0 0.3337 1.6893 -1.1000 C 0 0 0 0 0 0 0.2425 0.2957 -0.9243 C 0 0 0 0 0 0 -0.9510 2.6310 -2.3398 Br 0 0 0 0 0 0 -0.0929 -1.8387 2.0217 H 0 0 0 0 0 0 0.7789 -3.3511 1.7822 H 0 0 0 0 0 0 1.6484 -1.9083 2.2656 H 0 0 0 0 0 0 -0.9455 -2.3479 -0.6046 H 0 0 0 0 0 0 2.3947 -4.2842 -3.2504 H 0 0 0 0 0 0 3.7569 -3.7152 -2.3092 H 0 0 0 0 0 0 4.2451 -5.9821 -3.1860 H 0 0 0 0 0 0 5.9422 -7.5734 -3.4012 H 0 0 0 0 0 0 5.3674 -11.4599 -1.6701 H 0 0 0 0 0 0 2.5179 -8.3563 -0.8753 H 0 0 0 0 0 0 3.4880 -12.7086 -1.0743 H 0 0 0 0 0 0 4.4213 -12.1856 0.3499 H 0 0 0 0 0 0 2.7236 -12.6196 0.5078 H 0 0 0 0 0 0 8.3722 -11.3474 -3.6827 H 0 0 0 0 0 0 7.6781 -11.4560 -2.0697 H 0 0 0 0 0 0 6.7383 -11.9713 -3.4920 H 0 0 0 0 0 0 2.8183 -0.1188 1.2875 H 0 0 0 0 0 0 2.9669 2.3279 0.9752 H 0 0 0 0 0 0 1.3816 3.4946 -0.5544 H 0 0 0 0 0 0 -0.5266 -0.2292 -1.4699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC02624667 > 2_R_8_3_23_1 > -22.3448 > 0.000109906 > 1 > 2_R_8_3_23_1 $$$$ ZINC02624668 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.7612 3.7919 8.9582 C 0 0 0 0 0 0 -2.2822 4.0198 8.8556 C 0 0 2 0 0 0 -2.9502 2.9675 7.9661 C 0 0 0 0 0 0 -2.9935 1.7624 8.2179 O 0 0 0 0 0 0 -3.4763 3.5748 6.9022 N 0 0 0 0 0 0 -3.3048 4.8987 6.9646 C 0 0 0 0 0 0 -3.7543 5.7310 6.1825 O 0 0 0 0 0 0 -2.5577 5.1837 8.0322 N 0 0 0 0 0 0 -4.2799 2.8980 5.8836 C 0 0 0 0 0 0 -3.4089 2.4588 4.7021 C 0 0 0 0 0 0 -2.2038 2.7095 4.6977 O 0 0 0 0 0 0 -4.0570 1.8227 3.7120 N 0 0 0 0 0 0 -3.5400 1.2875 2.4985 C 0 0 0 0 0 0 -2.1827 0.9364 2.3095 C 0 0 0 0 0 0 -1.7368 0.3893 1.0905 C 0 0 0 0 0 0 -2.6708 0.1843 0.0445 C 0 0 0 0 0 0 -4.0366 0.5179 0.2202 C 0 0 0 0 0 0 -4.4542 1.0619 1.4497 C 0 0 0 0 0 0 -5.0103 0.3451 -0.7404 O 0 0 0 0 0 0 -4.6273 -0.1853 -2.0010 C 0 0 0 0 0 0 -0.3955 0.0815 1.0044 O 0 0 0 0 0 0 0.1006 -0.4486 -0.2156 C 0 0 0 0 0 0 -2.9577 4.0772 10.2375 C 0 0 0 0 0 0 -3.7129 5.2032 10.6534 C 0 0 0 0 0 0 -4.3125 5.2351 11.9278 C 0 0 0 0 0 0 -4.1642 4.1456 12.8057 C 0 0 0 0 0 0 -3.4165 3.0236 12.4080 C 0 0 0 0 0 0 -2.8179 2.9915 11.1351 C 0 0 0 0 0 0 -3.2011 1.4587 13.6647 Br 0 0 0 0 0 0 -0.2787 4.5925 9.5187 H 0 0 0 0 0 0 -0.5277 2.8516 9.4583 H 0 0 0 0 0 0 -0.2963 3.7493 7.9717 H 0 0 0 0 0 0 -2.2834 6.1202 8.2769 H 0 0 0 0 0 0 -5.0688 3.5591 5.5212 H 0 0 0 0 0 0 -4.7750 2.0232 6.3084 H 0 0 0 0 0 0 -5.0558 1.7586 3.8224 H 0 0 0 0 0 0 -1.4556 1.0707 3.0964 H 0 0 0 0 0 0 -2.3396 -0.2340 -0.8909 H 0 0 0 0 0 0 -5.4975 1.3128 1.5720 H 0 0 0 0 0 0 -3.8997 0.4566 -2.4995 H 0 0 0 0 0 0 -5.5042 -0.2502 -2.6450 H 0 0 0 0 0 0 -4.2166 -1.1910 -1.9022 H 0 0 0 0 0 0 1.1726 -0.6222 -0.1217 H 0 0 0 0 0 0 -0.3678 -1.4041 -0.4547 H 0 0 0 0 0 0 -0.0490 0.2467 -1.0427 H 0 0 0 0 0 0 -3.8490 6.0585 10.0079 H 0 0 0 0 0 0 -4.8873 6.0975 12.2336 H 0 0 0 0 0 0 -4.6221 4.1659 13.7838 H 0 0 0 0 0 0 -2.2558 2.1136 10.8501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC02624668 > 2_S_8_3_23_1 > -22.1758 > 5.46911e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC02630058 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -3.0408 -1.1494 0.2571 C 0 0 0 0 0 0 -4.1331 -1.5532 -0.5403 C 0 0 0 0 0 0 -3.9143 -2.1841 -1.7911 C 0 0 0 0 0 0 -2.5884 -2.3891 -2.2301 C 0 0 0 0 0 0 -1.5035 -1.9544 -1.4470 C 0 0 0 0 0 0 -1.7215 -1.3455 -0.1980 C 0 0 0 0 0 0 0.1640 -2.1090 -2.0859 S 0 0 0 0 0 0 0.1439 -2.8599 -3.3491 O 0 0 0 0 0 0 1.0729 -2.4594 -0.9869 O 0 0 0 0 0 0 0.5899 -0.4906 -2.5100 N 0 0 0 0 0 0 -0.1416 0.4564 -3.1278 C 0 0 0 0 0 0 0.1736 1.8144 -2.9096 C 0 0 0 0 0 0 -0.5976 2.8301 -3.5085 C 0 0 0 0 0 0 -1.6954 2.4956 -4.3248 C 0 0 0 0 0 0 -2.0088 1.1434 -4.5575 C 0 0 0 0 0 0 -1.2209 0.1298 -3.9798 C 0 0 0 0 0 0 -3.3745 0.7248 -5.5268 Cl 0 0 0 0 0 0 -5.0455 -2.5803 -2.6941 C 0 0 0 0 0 0 -4.8673 -2.7676 -3.8930 O 0 0 0 0 0 0 -6.2477 -2.7272 -2.1315 N 0 0 0 0 0 0 -7.4388 -3.2383 -2.8103 C 0 0 0 0 0 0 -8.4430 -2.1474 -3.3271 C 0 0 0 0 0 0 -8.6943 -1.0643 -2.2259 C 0 0 0 0 0 0 -9.4103 -1.5872 -0.9683 C 0 0 0 0 0 0 -10.7650 -2.2029 -1.3258 C 0 0 0 0 0 0 -10.5937 -3.3146 -2.3640 C 0 0 0 0 0 0 -9.8249 -2.8252 -3.6085 C 0 0 0 0 0 0 -7.6099 -2.4351 -5.7319 C 0 0 0 0 0 0 -7.5976 -1.7170 -7.0917 C 0 0 0 0 0 0 -6.6605 -0.5052 -7.0599 C 0 0 0 0 0 0 -7.0517 0.4283 -5.9091 C 0 0 0 0 0 0 -7.0844 -0.3205 -4.5642 C 0 0 0 0 0 0 -3.2108 -0.6729 1.2128 H 0 0 0 0 0 0 -5.1307 -1.3595 -0.1752 H 0 0 0 0 0 0 -2.3921 -2.8524 -3.1877 H 0 0 0 0 0 0 -0.8749 -1.0216 0.3912 H 0 0 0 0 0 0 1.4520 -0.1959 -2.0793 H 0 0 0 0 0 0 1.0034 2.0917 -2.2743 H 0 0 0 0 0 0 -0.3500 3.8677 -3.3347 H 0 0 0 0 0 0 -2.2925 3.2755 -4.7749 H 0 0 0 0 0 0 -1.4585 -0.8992 -4.2008 H 0 0 0 0 0 0 -6.2873 -2.6220 -1.1281 H 0 0 0 0 0 0 -7.1643 -3.9501 -3.5903 H 0 0 0 0 0 0 -7.9230 -3.8596 -2.0589 H 0 0 0 0 0 0 -7.7625 -0.5992 -1.9023 H 0 0 0 0 0 0 -9.3058 -0.2582 -2.6354 H 0 0 0 0 0 0 -9.5612 -0.7686 -0.2623 H 0 0 0 0 0 0 -8.7936 -2.3202 -0.4469 H 0 0 0 0 0 0 -11.4347 -1.4322 -1.7118 H 0 0 0 0 0 0 -11.2457 -2.5994 -0.4293 H 0 0 0 0 0 0 -11.5775 -3.6810 -2.6632 H 0 0 0 0 0 0 -10.0968 -4.1714 -1.9082 H 0 0 0 0 0 0 -10.4753 -2.1239 -4.1345 H 0 0 0 0 0 0 -9.7182 -3.6849 -4.2697 H 0 0 0 0 0 0 -6.6234 -2.8570 -5.5546 H 0 0 0 0 0 0 -8.2874 -3.2831 -5.8091 H 0 0 0 0 0 0 -8.6060 -1.4029 -7.3662 H 0 0 0 0 0 0 -7.2734 -2.4082 -7.8723 H 0 0 0 0 0 0 -6.6959 0.0288 -8.0112 H 0 0 0 0 0 0 -5.6275 -0.8373 -6.9343 H 0 0 0 0 0 0 -8.0236 0.8803 -6.1141 H 0 0 0 0 0 0 -6.3422 1.2563 -5.8543 H 0 0 0 0 0 0 -7.3921 0.4086 -3.8177 H 0 0 0 0 0 0 -6.0732 -0.6197 -4.3028 H 0 0 0 0 0 0 -8.0036 -1.5021 -4.6286 N 0 3 0 0 0 0 -8.8605 -1.0884 -4.9641 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 65 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02630058 > 41.2312 > 9.19549e-05 > 1 $$$$ ZINC02631024 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 12.7670 -5.9235 8.2126 C 0 0 0 0 0 0 13.3135 -6.2971 9.4565 C 0 0 0 0 0 0 12.6014 -6.0531 10.6446 C 0 0 0 0 0 0 11.3400 -5.4341 10.5901 C 0 0 0 0 0 0 10.7927 -5.0603 9.3474 C 0 0 0 0 0 0 11.4953 -5.2987 8.1483 C 0 0 0 0 0 0 10.8842 -4.9003 6.9805 O 0 0 0 0 0 0 11.5712 -5.1284 5.7515 C 0 0 0 0 0 0 10.7061 -4.6115 4.6458 C 0 0 0 0 0 0 9.5128 -4.0455 4.8709 N 0 0 0 0 0 0 9.0651 -3.9002 5.7604 H 0 0 0 0 0 0 9.0815 -3.7299 3.6474 C 0 0 0 0 0 0 9.9487 -4.0757 2.6921 N 0 0 0 0 0 0 11.0196 -4.6564 3.3494 N 0 0 0 0 0 0 7.5266 -2.9490 3.4039 S 0 0 0 0 0 0 7.6152 -2.7087 1.5937 C 0 0 0 0 0 0 6.4006 -2.0140 0.9769 C 0 0 0 0 0 0 6.4552 -1.6522 -0.1953 O 0 0 0 0 0 0 5.3369 -1.8388 1.7808 N 0 0 0 0 0 0 4.0762 -1.2364 1.5161 C 0 0 0 0 0 0 3.5774 -0.9941 0.2031 C 0 0 0 0 0 0 2.3076 -0.4052 0.0063 C 0 0 0 0 0 0 1.5539 -0.0741 1.1417 C 0 0 0 0 0 0 2.0244 -0.3133 2.4147 C 0 0 0 0 0 0 3.2813 -0.8968 2.6389 C 0 0 0 0 0 0 1.1031 0.0940 3.3245 O 0 0 0 0 0 0 0.0279 0.6055 2.5784 C 0 0 0 0 0 0 0.3224 0.4909 1.2099 O 0 0 0 0 0 0 13.3884 -6.5902 12.4238 Br 0 0 0 0 0 0 13.3479 -6.1297 7.3266 H 0 0 0 0 0 0 14.2821 -6.7728 9.5036 H 0 0 0 0 0 0 10.7947 -5.2475 11.5035 H 0 0 0 0 0 0 9.8231 -4.5854 9.3156 H 0 0 0 0 0 0 11.7499 -6.1927 5.5910 H 0 0 0 0 0 0 12.5254 -4.5997 5.7288 H 0 0 0 0 0 0 7.7350 -3.6771 1.1068 H 0 0 0 0 0 0 8.5025 -2.1210 1.3547 H 0 0 0 0 0 0 5.4980 -2.1450 2.7295 H 0 0 0 0 0 0 4.1490 -1.2583 -0.6737 H 0 0 0 0 0 0 1.9269 -0.2178 -0.9866 H 0 0 0 0 0 0 3.6200 -1.0706 3.6491 H 0 0 0 0 0 0 -0.1274 1.6549 2.8318 H 0 0 0 0 0 0 -0.8776 0.0417 2.8060 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 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 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02631024 > -9.3223 > 0.000118731 > 1 $$$$ ZINC02631358 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2651 4.3552 -0.8053 C 0 0 0 0 0 0 1.1227 3.5958 -0.4858 C 0 0 0 0 0 0 1.2491 2.2430 -0.1095 C 0 0 0 0 0 0 2.5346 1.6632 -0.0425 C 0 0 0 0 0 0 3.6773 2.4231 -0.3598 C 0 0 0 0 0 0 3.5521 3.7806 -0.7349 C 0 0 0 0 0 0 4.7560 4.6036 -1.0934 C 0 0 0 0 0 0 4.6882 5.5034 -1.9273 O 0 0 0 0 0 0 5.8660 4.3320 -0.3998 N 0 0 0 0 0 0 7.1250 5.0438 -0.5653 C 0 0 0 0 0 0 8.2138 4.4899 0.3738 C 0 0 0 0 0 0 7.8209 4.6013 1.8647 C 0 0 0 0 0 0 8.9276 4.0635 2.7869 C 0 0 0 0 0 0 10.2658 4.7702 2.5243 C 0 0 0 0 0 0 10.6679 4.6568 1.0463 C 0 0 0 0 0 0 9.5611 5.1976 0.1264 C 0 0 0 0 0 0 0.1400 1.5411 0.1815 N 0 0 0 0 0 0 -0.1656 -0.1448 -0.0004 S 0 0 0 0 0 0 0.7123 -0.8266 0.9618 O 0 0 0 0 0 0 -1.6282 -0.2653 0.0688 O 0 0 0 0 0 0 0.3747 -0.4901 -1.6743 C 0 0 0 0 0 0 -0.4169 -0.0599 -2.7573 C 0 0 0 0 0 0 0.0110 -0.3125 -4.0770 C 0 0 0 0 0 0 1.2243 -0.9921 -4.3063 C 0 0 0 0 0 0 2.0117 -1.4226 -3.2195 C 0 0 0 0 0 0 1.5874 -1.1722 -1.8984 C 0 0 0 0 0 0 1.8355 -1.3510 -6.1957 Br 0 0 0 0 0 0 2.1558 5.3884 -1.1055 H 0 0 0 0 0 0 0.1508 4.0641 -0.5450 H 0 0 0 0 0 0 2.6615 0.6345 0.2610 H 0 0 0 0 0 0 4.6473 1.9497 -0.3184 H 0 0 0 0 0 0 5.8130 3.6165 0.3064 H 0 0 0 0 0 0 7.4448 4.9568 -1.6057 H 0 0 0 0 0 0 6.9641 6.1070 -0.3760 H 0 0 0 0 0 0 8.3514 3.4329 0.1384 H 0 0 0 0 0 0 7.6168 5.6440 2.1129 H 0 0 0 0 0 0 6.8988 4.0552 2.0644 H 0 0 0 0 0 0 9.0445 2.9898 2.6330 H 0 0 0 0 0 0 8.6382 4.1942 3.8305 H 0 0 0 0 0 0 11.0445 4.3417 3.1566 H 0 0 0 0 0 0 10.1868 5.8219 2.8036 H 0 0 0 0 0 0 10.8731 3.6139 0.8005 H 0 0 0 0 0 0 11.5963 5.2019 0.8712 H 0 0 0 0 0 0 9.8626 5.0739 -0.9147 H 0 0 0 0 0 0 9.4494 6.2712 0.2867 H 0 0 0 0 0 0 -0.7056 2.0715 0.3114 H 0 0 0 0 0 0 -1.3450 0.4592 -2.5667 H 0 0 0 0 0 0 -0.5878 0.0130 -4.9152 H 0 0 0 0 0 0 2.9395 -1.9445 -3.4035 H 0 0 0 0 0 0 2.1827 -1.4988 -1.0581 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC02631358 > -11.1717 > 6.82471e-05 > 1 $$$$ ZINC02633505 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.1305 2.0251 0.3633 C 0 0 0 0 0 0 1.6431 2.2953 0.2616 C 0 0 0 0 0 0 0.7417 1.2294 0.0689 C 0 0 0 0 0 0 -0.6419 1.4757 -0.0288 C 0 0 0 0 0 0 -1.1402 2.7984 0.0663 C 0 0 0 0 0 0 -0.2306 3.8605 0.2542 C 0 0 0 0 0 0 1.1515 3.6129 0.3517 C 0 0 0 0 0 0 -0.9150 5.7593 0.3842 Br 0 0 0 0 0 0 -2.5138 3.1564 -0.0216 N 0 0 0 0 0 0 -3.6070 2.3873 -0.1378 C 0 0 0 0 0 0 -3.5951 1.1579 -0.1916 O 0 0 0 0 0 0 -4.9363 3.1462 -0.2003 C 0 0 0 0 0 0 -6.0629 2.2215 -0.3299 N 0 0 0 0 0 0 -6.6160 1.8731 -1.4920 C 0 0 0 0 0 0 -6.2234 2.1934 -2.6152 O 0 0 0 0 0 0 -7.8437 1.0011 -1.2129 C 0 0 2 0 0 0 -7.7421 0.9687 0.2354 N 0 0 0 0 0 0 -6.7621 1.7429 0.7035 C 0 0 0 0 0 0 -6.5533 1.9645 1.8924 O 0 0 0 0 0 0 -7.6729 -0.4195 -1.7861 C 0 0 0 0 0 0 -9.1259 1.6854 -1.7218 C 0 0 0 0 0 0 -9.3375 1.8362 -3.1094 C 0 0 0 0 0 0 -10.5034 2.4497 -3.5993 C 0 0 0 0 0 0 -11.4942 2.9285 -2.7093 C 0 0 0 0 0 0 -11.3003 2.7851 -1.3172 C 0 0 0 0 0 0 -10.1210 2.1632 -0.8345 C 0 0 0 0 0 0 -12.2978 3.2712 -0.4966 O 0 0 0 0 0 0 -12.1224 3.1975 0.9098 C 0 0 0 0 0 0 -12.6602 3.5403 -3.1217 O 0 0 0 0 0 0 -12.8793 3.7118 -4.5134 C 0 0 0 0 0 0 3.5798 2.0114 -0.6301 H 0 0 0 0 0 0 3.6293 2.7931 0.9553 H 0 0 0 0 0 0 3.3186 1.0615 0.8381 H 0 0 0 0 0 0 1.1050 0.2142 -0.0065 H 0 0 0 0 0 0 -1.2945 0.6298 -0.1788 H 0 0 0 0 0 0 1.8286 4.4421 0.4949 H 0 0 0 0 0 0 -2.6814 4.1509 0.0258 H 0 0 0 0 0 0 -5.0449 3.7532 0.7001 H 0 0 0 0 0 0 -4.9139 3.8395 -1.0428 H 0 0 0 0 0 0 -8.3928 0.4849 0.8307 H 0 0 0 0 0 0 -8.5108 -1.0596 -1.5098 H 0 0 0 0 0 0 -7.6108 -0.4093 -2.8746 H 0 0 0 0 0 0 -6.7589 -0.8907 -1.4209 H 0 0 0 0 0 0 -8.5949 1.4901 -3.8147 H 0 0 0 0 0 0 -10.6118 2.5432 -4.6685 H 0 0 0 0 0 0 -9.9769 2.0530 0.2270 H 0 0 0 0 0 0 -12.9844 3.6478 1.4020 H 0 0 0 0 0 0 -12.0533 2.1633 1.2492 H 0 0 0 0 0 0 -11.2363 3.7465 1.2313 H 0 0 0 0 0 0 -13.8357 4.2115 -4.6667 H 0 0 0 0 0 0 -12.1063 4.3349 -4.9650 H 0 0 0 0 0 0 -12.9221 2.7529 -5.0315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 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 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02633505 > 16_S_17_14_21_20 > -30.8823 > 7.71217e-05 > 1 > 16_S_17_14_21_20 $$$$ ZINC02634313 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.3466 1.5369 -0.3184 C 0 0 0 0 0 0 0.8971 1.8856 -0.1991 C 0 0 0 0 0 0 -0.1909 1.0683 -0.1218 C 0 0 0 0 0 0 -1.3602 1.8748 -0.0253 C 0 0 0 0 0 0 -0.9520 3.1901 -0.0669 C 0 0 0 0 0 0 0.4427 3.1970 -0.1471 N 0 0 0 0 0 0 1.3072 4.3771 -0.1750 C 0 0 0 0 0 0 1.8199 4.7023 -1.5726 C 0 0 0 0 0 0 0.9645 4.6071 -2.7045 C 0 0 0 0 0 0 1.4390 4.9107 -4.0010 C 0 0 0 0 0 0 2.7778 5.3099 -4.1305 C 0 0 0 0 0 0 3.6123 5.4066 -3.0369 C 0 0 0 0 0 0 3.1661 5.1111 -1.7393 C 0 0 0 0 0 0 4.8438 5.8103 -3.4385 O 0 0 0 0 0 0 4.7603 5.9668 -4.8322 C 0 0 0 0 0 0 3.4587 5.6495 -5.2539 O 0 0 0 0 0 0 -1.7414 4.4708 -0.0344 C 0 0 0 0 0 0 -2.7754 1.4305 0.1057 C 0 0 0 0 0 0 -3.7169 2.2057 0.2875 O 0 0 0 0 0 0 -3.0112 -0.0784 0.0136 C 0 0 0 0 0 0 -4.3983 -0.3687 0.1057 O 0 0 0 0 0 0 -4.8052 -1.6431 0.0790 C 0 0 0 0 0 0 -4.0112 -2.5793 -0.0231 O 0 0 0 0 0 0 -6.2985 -1.7781 0.1875 C 0 0 0 0 0 0 -7.0788 -0.6233 0.4537 C 0 0 0 0 0 0 -8.4761 -0.6946 0.5701 C 0 0 0 0 0 0 -9.1295 -1.9333 0.4202 C 0 0 0 0 0 0 -8.3730 -3.0894 0.1545 C 0 0 0 0 0 0 -6.9582 -3.0330 0.0352 C 0 0 0 0 0 0 -6.2021 -4.1576 -0.2339 O 0 0 0 0 0 0 -6.8411 -5.4230 -0.3198 C 0 0 0 0 0 0 -10.4663 -2.0139 0.5286 N 0 0 0 0 0 0 -9.3763 0.7469 0.8911 Cl 0 0 0 0 0 0 2.7852 1.9847 -1.2106 H 0 0 0 0 0 0 2.9069 1.8812 0.5507 H 0 0 0 0 0 0 2.4813 0.4577 -0.3926 H 0 0 0 0 0 0 -0.1440 -0.0114 -0.1285 H 0 0 0 0 0 0 0.7875 5.2410 0.2359 H 0 0 0 0 0 0 2.1474 4.1995 0.4965 H 0 0 0 0 0 0 -0.0612 4.2894 -2.5828 H 0 0 0 0 0 0 0.7962 4.8361 -4.8654 H 0 0 0 0 0 0 3.8404 5.1958 -0.9002 H 0 0 0 0 0 0 4.9894 6.9991 -5.0991 H 0 0 0 0 0 0 5.4744 5.3014 -5.3189 H 0 0 0 0 0 0 -2.7283 4.3474 -0.4782 H 0 0 0 0 0 0 -1.8776 4.8159 0.9905 H 0 0 0 0 0 0 -1.2625 5.2655 -0.6045 H 0 0 0 0 0 0 -2.6142 -0.4463 -0.9334 H 0 0 0 0 0 0 -2.4700 -0.5726 0.8214 H 0 0 0 0 0 0 -6.6200 0.3468 0.5783 H 0 0 0 0 0 0 -8.9027 -4.0220 0.0448 H 0 0 0 0 0 0 -7.5481 -5.4578 -1.1496 H 0 0 0 0 0 0 -6.0887 -6.1912 -0.4981 H 0 0 0 0 0 0 -7.3547 -5.6761 0.6088 H 0 0 0 0 0 0 -10.9763 -2.8271 0.2190 H 0 0 0 0 0 0 -10.9964 -1.1551 0.6075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02634313 > 42.9273 > 0.000153033 > 1 $$$$ ZINC02635146 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.5513 0.8981 0.0655 C 0 0 0 0 0 0 2.0662 0.7245 0.0293 C 0 0 0 0 0 0 1.3322 -0.4239 0.0105 C 0 0 0 0 0 0 -0.0482 -0.0802 -0.0269 C 0 0 0 0 0 0 -0.1270 1.2938 -0.0204 C 0 0 0 0 0 0 1.1777 1.7935 0.0049 N 0 0 0 0 0 0 1.5714 3.2012 0.0024 C 0 0 0 0 0 0 1.7384 3.7774 1.4214 C 0 0 1 0 0 0 2.4632 3.1708 1.9665 H 0 0 0 0 0 0 2.2215 5.2392 1.3976 C 0 0 0 0 0 0 2.4574 5.6907 2.7265 O 0 0 0 0 0 0 1.4568 5.3791 3.6182 C 0 0 0 0 0 0 1.4191 6.0387 4.8617 C 0 0 0 0 0 0 0.3968 5.7505 5.7872 C 0 0 0 0 0 0 -0.5916 4.7980 5.4711 C 0 0 0 0 0 0 -0.5526 4.1270 4.2333 C 0 0 0 0 0 0 0.4734 4.4032 3.3098 C 0 0 0 0 0 0 0.4945 3.7235 2.1148 O 0 0 0 0 0 0 -1.3354 2.1907 -0.0356 C 0 0 0 0 0 0 -1.2285 -0.9863 -0.0708 C 0 0 0 0 0 0 -2.3902 -0.5840 -0.1727 O 0 0 0 0 0 0 -0.9222 -2.4829 0.0136 C 0 0 0 0 0 0 -2.1246 -3.2371 -0.0233 O 0 0 0 0 0 0 -2.0610 -4.5681 0.0398 C 0 0 0 0 0 0 -1.0026 -5.1919 0.1311 O 0 0 0 0 0 0 -3.4018 -5.2159 -0.0110 C 0 0 0 0 0 0 -4.5951 -4.4593 -0.1116 C 0 0 0 0 0 0 -5.8459 -5.1059 -0.1578 C 0 0 0 0 0 0 -5.9213 -6.5098 -0.1048 C 0 0 0 0 0 0 -4.7360 -7.2729 -0.0051 C 0 0 0 0 0 0 -3.4859 -6.6257 0.0416 C 0 0 0 0 0 0 -4.7919 -8.6124 0.0460 N 0 0 0 0 0 0 -7.4692 -7.2800 -0.1565 Cl 0 0 0 0 0 0 3.9138 1.3626 -0.8516 H 0 0 0 0 0 0 3.8578 1.5142 0.9104 H 0 0 0 0 0 0 4.0508 -0.0658 0.1653 H 0 0 0 0 0 0 1.7545 -1.4186 0.0185 H 0 0 0 0 0 0 2.5074 3.2987 -0.5464 H 0 0 0 0 0 0 0.8492 3.7812 -0.5701 H 0 0 0 0 0 0 3.1505 5.3265 0.8340 H 0 0 0 0 0 0 1.4876 5.8851 0.9131 H 0 0 0 0 0 0 2.1733 6.7738 5.1007 H 0 0 0 0 0 0 0.3698 6.2630 6.7379 H 0 0 0 0 0 0 -1.3778 4.5780 6.1789 H 0 0 0 0 0 0 -1.3046 3.3902 3.9920 H 0 0 0 0 0 0 -2.0672 1.8602 0.7016 H 0 0 0 0 0 0 -1.1130 3.2277 0.2033 H 0 0 0 0 0 0 -1.8175 2.1677 -1.0128 H 0 0 0 0 0 0 -0.2789 -2.7632 -0.8214 H 0 0 0 0 0 0 -0.3812 -2.6846 0.9390 H 0 0 0 0 0 0 -4.5667 -3.3790 -0.1544 H 0 0 0 0 0 0 -6.7526 -4.5243 -0.2339 H 0 0 0 0 0 0 -2.5800 -7.2110 0.1150 H 0 0 0 0 0 0 -5.6964 -9.0580 0.1299 H 0 0 0 0 0 0 -3.9915 -9.1640 0.3153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02635146 > 8_S_18_10_7_9 > 19.996 > 5.11678e-05 > 1 > 8_S_18_10_7_9 $$$$ ZINC02635497 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.6888 7.0815 0.2981 C 0 0 0 0 0 0 1.2101 5.6838 0.1960 C 0 0 0 0 0 0 0.5465 4.4917 0.1934 C 0 0 0 0 0 0 1.5029 3.4410 0.0814 C 0 0 0 0 0 0 2.7464 4.0266 0.0109 C 0 0 0 0 0 0 2.5637 5.4050 0.0867 N 0 0 0 0 0 0 3.5840 6.3783 0.0607 C 0 0 0 0 0 0 4.3016 6.6724 1.2479 C 0 0 0 0 0 0 5.3275 7.6453 1.2424 C 0 0 0 0 0 0 5.6015 8.2984 0.0297 C 0 0 0 0 0 0 4.9023 8.0110 -1.1253 C 0 0 0 0 0 0 3.8796 7.0496 -1.1482 C 0 0 0 0 0 0 5.3672 8.7811 -2.1416 O 0 0 0 0 0 0 6.3920 9.5677 -1.5898 C 0 0 0 0 0 0 6.5265 9.2571 -0.2263 O 0 0 0 0 0 0 4.1141 3.4155 -0.1228 C 0 0 0 0 0 0 1.2744 1.9714 0.0444 C 0 0 0 0 0 0 2.1891 1.1473 -0.0271 O 0 0 0 0 0 0 -0.1862 1.5207 0.1048 C 0 0 0 0 0 0 -0.2693 0.1042 0.0469 O 0 0 0 0 0 0 -1.4688 -0.4857 0.1070 C 0 0 0 0 0 0 -2.5099 0.1641 0.2122 O 0 0 0 0 0 0 -1.3834 -1.9851 0.0339 C 0 0 0 0 0 0 -0.1070 -2.6051 0.0322 C 0 0 0 0 0 0 0.0291 -4.0010 -0.0301 C 0 0 0 0 0 0 -1.1187 -4.8149 -0.0940 C 0 0 0 0 0 0 -2.3930 -4.2186 -0.0948 C 0 0 0 0 0 0 -2.5465 -2.8074 -0.0307 C 0 0 0 0 0 0 -3.7907 -2.2069 -0.0371 O 0 0 0 0 0 0 -4.9566 -3.0181 -0.0397 C 0 0 0 0 0 0 -1.0011 -6.1519 -0.1548 N 0 0 0 0 0 0 1.6106 -4.7010 -0.0337 Cl 0 0 0 0 0 0 1.1358 7.6040 1.1443 H 0 0 0 0 0 0 0.9118 7.6474 -0.6066 H 0 0 0 0 0 0 -0.3923 7.0859 0.4369 H 0 0 0 0 0 0 -0.5267 4.3896 0.2691 H 0 0 0 0 0 0 4.0602 6.1469 2.1604 H 0 0 0 0 0 0 5.8834 7.8803 2.1377 H 0 0 0 0 0 0 3.3386 6.8291 -2.0561 H 0 0 0 0 0 0 6.1440 10.6239 -1.7022 H 0 0 0 0 0 0 7.3301 9.3610 -2.1064 H 0 0 0 0 0 0 4.1485 2.7335 -0.9726 H 0 0 0 0 0 0 4.8995 4.1544 -0.2756 H 0 0 0 0 0 0 4.3665 2.8436 0.7702 H 0 0 0 0 0 0 -0.7318 1.9621 -0.7301 H 0 0 0 0 0 0 -0.6333 1.8852 1.0306 H 0 0 0 0 0 0 0.8005 -2.0210 0.0814 H 0 0 0 0 0 0 -3.2515 -4.8689 -0.1441 H 0 0 0 0 0 0 -5.0209 -3.6219 -0.9457 H 0 0 0 0 0 0 -4.9942 -3.6676 0.8359 H 0 0 0 0 0 0 -5.8373 -2.3767 -0.0102 H 0 0 0 0 0 0 -1.7765 -6.7421 -0.4152 H 0 0 0 0 0 0 -0.0772 -6.5501 -0.2663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02635497 > 35.9295 > 7.56041e-05 > 1 $$$$ ZINC02646395 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -10.1793 3.7274 1.1421 C 0 0 0 0 0 0 -8.6693 3.7549 1.0267 C 0 0 0 0 0 0 -7.9095 2.6332 1.4130 C 0 0 0 0 0 0 -6.5054 2.6559 1.3087 C 0 0 0 0 0 0 -5.8432 3.8034 0.8086 C 0 0 0 0 0 0 -6.6111 4.9280 0.4370 C 0 0 0 0 0 0 -8.0151 4.9042 0.5415 C 0 0 0 0 0 0 -4.4300 3.9139 0.6910 N 0 0 0 0 0 0 -3.4978 2.9453 0.6545 C 0 0 0 0 0 0 -3.7463 1.7403 0.7012 O 0 0 0 0 0 0 -2.1604 3.5133 0.5309 C 0 0 0 0 0 0 -1.0313 2.7722 0.4910 C 0 0 0 0 0 0 -0.9396 1.3843 0.5594 N 0 0 0 0 0 0 0.2697 0.8187 0.5083 C 0 0 0 0 0 0 0.4580 -0.3946 0.5149 O 0 0 0 0 0 0 1.4112 1.8281 0.4232 C 0 0 2 0 0 0 1.9611 1.7648 1.3632 H 0 0 0 0 0 0 0.5885 3.4349 0.3350 S 0 0 0 0 0 0 2.3287 1.5599 -0.7883 C 0 0 0 0 0 0 3.6966 2.2258 -0.6548 C 0 0 0 0 0 0 4.2840 2.1915 0.4236 O 0 0 0 0 0 0 4.1714 2.8117 -1.7664 N 0 0 0 0 0 0 5.3809 3.5200 -1.9978 C 0 0 0 0 0 0 6.3939 3.7162 -1.0280 C 0 0 0 0 0 0 7.5634 4.4339 -1.3504 C 0 0 0 0 0 0 7.7220 4.9585 -2.6503 C 0 0 0 0 0 0 6.7178 4.7638 -3.6162 C 0 0 0 0 0 0 5.5399 4.0437 -3.3002 C 0 0 0 0 0 0 4.5136 3.8138 -4.1973 O 0 0 0 0 0 0 4.6508 4.3188 -5.5182 C 0 0 0 0 0 0 9.1409 5.8444 -3.0828 Cl 0 0 0 0 0 0 8.6389 4.6346 -0.2982 C 0 0 0 0 0 0 -10.4874 4.0717 2.1296 H 0 0 0 0 0 0 -10.6402 4.3721 0.3933 H 0 0 0 0 0 0 -10.5619 2.7168 0.9957 H 0 0 0 0 0 0 -8.3978 1.7484 1.7951 H 0 0 0 0 0 0 -5.9591 1.7812 1.6278 H 0 0 0 0 0 0 -6.1328 5.8204 0.0613 H 0 0 0 0 0 0 -8.5871 5.7726 0.2481 H 0 0 0 0 0 0 -4.0826 4.8510 0.5767 H 0 0 0 0 0 0 -2.0473 4.5857 0.4656 H 0 0 0 0 0 0 -1.7875 0.8326 0.6273 H 0 0 0 0 0 0 2.5159 0.4895 -0.8861 H 0 0 0 0 0 0 1.8326 1.8699 -1.7084 H 0 0 0 0 0 0 3.5822 2.7639 -2.5844 H 0 0 0 0 0 0 6.2961 3.3232 -0.0283 H 0 0 0 0 0 0 6.8804 5.1814 -4.5971 H 0 0 0 0 0 0 3.7681 4.0517 -6.0993 H 0 0 0 0 0 0 4.7308 5.4067 -5.5233 H 0 0 0 0 0 0 5.5181 3.8894 -6.0218 H 0 0 0 0 0 0 9.5803 4.1955 -0.6297 H 0 0 0 0 0 0 8.8001 5.6979 -0.1186 H 0 0 0 0 0 0 8.3655 4.1701 0.6496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02646395 > 16_R_18_14_19_17 > -12.6799 > 6.0284e-05 > 1 > 16_R_18_14_19_17 $$$$ ZINC02646940 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -11.4895 5.5145 5.2644 C 0 0 0 0 0 0 -10.7784 5.1542 3.9742 C 0 0 0 0 0 0 -9.3881 4.9132 3.9742 C 0 0 0 0 0 0 -8.7127 4.5864 2.7782 C 0 0 0 0 0 0 -9.4532 4.4811 1.5762 C 0 0 0 0 0 0 -10.8403 4.7210 1.5749 C 0 0 0 0 0 0 -11.5039 5.0589 2.7678 C 0 0 0 0 0 0 -13.4963 5.3961 2.7335 Br 0 0 0 0 0 0 -7.3156 4.3393 2.8646 N 0 0 0 0 0 0 -6.3873 4.3762 1.8937 C 0 0 0 0 0 0 -6.6190 4.6672 0.7202 O 0 0 0 0 0 0 -4.9584 4.0441 2.3354 C 0 0 0 0 0 0 -4.0167 4.2069 1.2275 N 0 0 0 0 0 0 -3.6102 3.2136 0.4364 C 0 0 0 0 0 0 -4.0143 2.0497 0.4563 O 0 0 0 0 0 0 -2.5347 3.7479 -0.5142 C 0 0 2 0 0 0 -2.5432 5.1307 -0.0702 N 0 0 0 0 0 0 -3.3423 5.3333 0.9781 C 0 0 0 0 0 0 -3.4302 6.3888 1.5984 O 0 0 0 0 0 0 -2.9849 3.6629 -1.9859 C 0 0 0 0 0 0 -1.1909 3.0356 -0.2728 C 0 0 0 0 0 0 -1.0501 1.6712 -0.6066 C 0 0 0 0 0 0 0.1682 1.0002 -0.4030 C 0 0 0 0 0 0 1.2838 1.6811 0.1401 C 0 0 0 0 0 0 1.1621 3.0475 0.4782 C 0 0 0 0 0 0 -0.0713 3.7143 0.2673 C 0 0 0 0 0 0 2.2810 3.6602 1.0049 O 0 0 0 0 0 0 2.1959 5.0228 1.3924 C 0 0 0 0 0 0 2.5069 1.0842 0.3668 O 0 0 0 0 0 0 2.6606 -0.2891 0.0431 C 0 0 0 0 0 0 -12.2616 4.7778 5.4886 H 0 0 0 0 0 0 -10.8007 5.5517 6.1084 H 0 0 0 0 0 0 -11.9660 6.4911 5.1725 H 0 0 0 0 0 0 -8.8391 4.9893 4.9013 H 0 0 0 0 0 0 -8.9813 4.2104 0.6434 H 0 0 0 0 0 0 -11.4001 4.6432 0.6548 H 0 0 0 0 0 0 -6.9623 4.1609 3.7905 H 0 0 0 0 0 0 -4.9309 3.0203 2.7123 H 0 0 0 0 0 0 -4.6780 4.6914 3.1680 H 0 0 0 0 0 0 -1.9477 5.8447 -0.4547 H 0 0 0 0 0 0 -3.1168 2.6293 -2.3071 H 0 0 0 0 0 0 -3.9400 4.1674 -2.1416 H 0 0 0 0 0 0 -2.2531 4.1233 -2.6495 H 0 0 0 0 0 0 -1.8865 1.1205 -1.0139 H 0 0 0 0 0 0 0.2190 -0.0434 -0.6710 H 0 0 0 0 0 0 -0.1606 4.7563 0.5240 H 0 0 0 0 0 0 3.1553 5.3390 1.8017 H 0 0 0 0 0 0 1.9739 5.6664 0.5403 H 0 0 0 0 0 0 1.4428 5.1715 2.1674 H 0 0 0 0 0 0 3.6767 -0.6022 0.2826 H 0 0 0 0 0 0 1.9786 -0.9139 0.6213 H 0 0 0 0 0 0 2.5034 -0.4679 -1.0214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 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 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02646940 > 16_S_17_14_21_20 > -28.2975 > 0.000125772 > 1 > 16_S_17_14_21_20 $$$$ ZINC02646941 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.5716 -9.5590 3.5557 C 0 0 0 0 0 0 7.8519 -8.2900 2.7740 C 0 0 0 0 0 0 6.9927 -7.1774 2.8964 C 0 0 0 0 0 0 7.2371 -5.9938 2.1668 C 0 0 0 0 0 0 8.3720 -5.9269 1.3232 C 0 0 0 0 0 0 9.2301 -7.0360 1.2004 C 0 0 0 0 0 0 8.9729 -8.2163 1.9203 C 0 0 0 0 0 0 10.2244 -9.7910 1.7238 Br 0 0 0 0 0 0 6.3369 -4.9108 2.3592 N 0 0 0 0 0 0 6.1008 -3.8546 1.5628 C 0 0 0 0 0 0 6.6456 -3.6684 0.4746 O 0 0 0 0 0 0 5.0619 -2.8559 2.0826 C 0 0 0 0 0 0 4.7570 -1.8441 1.0707 N 0 0 0 0 0 0 3.7493 -1.9356 0.2026 C 0 0 0 0 0 0 2.9911 -2.8968 0.0616 O 0 0 0 0 0 0 3.6704 -0.6352 -0.6022 C 0 0 1 0 0 0 4.8096 0.0394 -0.0054 N 0 0 0 0 0 0 5.3518 -0.6493 0.9999 C 0 0 0 0 0 0 6.2482 -0.2349 1.7286 O 0 0 0 0 0 0 3.9274 -0.8792 -2.1023 C 0 0 0 0 0 0 2.3316 0.0821 -0.3480 C 0 0 0 0 0 0 1.1303 -0.4836 -0.8276 C 0 0 0 0 0 0 -0.1036 0.1552 -0.6151 C 0 0 0 0 0 0 -0.1679 1.3840 0.0842 C 0 0 0 0 0 0 1.0243 1.9660 0.5701 C 0 0 0 0 0 0 2.2634 1.3133 0.3485 C 0 0 0 0 0 0 0.9019 3.1631 1.2457 O 0 0 0 0 0 0 2.0681 3.7667 1.7842 C 0 0 0 0 0 0 -1.3438 2.0632 0.3286 O 0 0 0 0 0 0 -2.5597 1.5038 -0.1434 C 0 0 0 0 0 0 8.4094 -9.7898 4.2145 H 0 0 0 0 0 0 6.6742 -9.4666 4.1675 H 0 0 0 0 0 0 7.4321 -10.3988 2.8742 H 0 0 0 0 0 0 6.1356 -7.2416 3.5507 H 0 0 0 0 0 0 8.6096 -5.0333 0.7654 H 0 0 0 0 0 0 10.0924 -6.9815 0.5527 H 0 0 0 0 0 0 5.7559 -4.9688 3.1796 H 0 0 0 0 0 0 5.4453 -2.3852 2.9895 H 0 0 0 0 0 0 4.1545 -3.3908 2.3678 H 0 0 0 0 0 0 5.1083 0.9652 -0.2620 H 0 0 0 0 0 0 3.9549 0.0596 -2.6555 H 0 0 0 0 0 0 4.8770 -1.3910 -2.2671 H 0 0 0 0 0 0 3.1509 -1.5016 -2.5477 H 0 0 0 0 0 0 1.1448 -1.4262 -1.3566 H 0 0 0 0 0 0 -0.9909 -0.3234 -0.9988 H 0 0 0 0 0 0 3.1708 1.7602 0.7183 H 0 0 0 0 0 0 1.7902 4.6871 2.2976 H 0 0 0 0 0 0 2.5537 3.1171 2.5137 H 0 0 0 0 0 0 2.7792 4.0296 1.0001 H 0 0 0 0 0 0 -2.5604 1.4107 -1.2302 H 0 0 0 0 0 0 -2.7505 0.5281 0.3052 H 0 0 0 0 0 0 -3.3861 2.1593 0.1310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 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 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02646941 > 16_R_17_14_21_20 > -28.3136 > 7.39548e-05 > 1 > 16_R_17_14_21_20 $$$$ ZINC02656795 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.6957 -10.7712 -2.9412 C 0 0 0 0 0 0 0.5633 -9.2675 -2.8169 C 0 0 0 0 0 0 -0.2758 -8.7090 -1.8315 C 0 0 0 0 0 0 -0.4002 -7.3109 -1.7179 C 0 0 0 0 0 0 0.3164 -6.4600 -2.5854 C 0 0 0 0 0 0 1.1456 -7.0204 -3.5779 C 0 0 0 0 0 0 1.2712 -8.4186 -3.6919 C 0 0 0 0 0 0 0.2007 -5.1242 -2.4994 N 0 0 0 0 0 0 0.2958 -4.2217 -1.4557 C 0 0 0 0 0 0 0.2526 -2.9055 -1.6457 N 0 0 0 0 0 0 0.3872 -2.1896 -0.4524 C 0 0 0 0 0 0 0.5457 -2.9969 0.6474 C 0 0 0 0 0 0 0.5327 -4.6872 0.2259 S 0 0 0 0 0 0 0.3423 -0.6932 -0.4713 C 0 0 0 0 0 0 -1.0878 -0.1281 0.4959 S 0 0 0 0 0 0 -0.9267 1.6049 0.2251 C 0 0 0 0 0 0 0.1088 2.2218 -0.3467 N 0 0 0 0 0 0 -0.2119 3.5745 -0.3545 N 0 0 0 0 0 0 -1.4171 3.6950 0.2224 C 0 0 0 0 0 0 -1.8746 2.4804 0.5832 N 0 0 0 0 0 0 -3.1197 2.1547 1.1729 N 0 0 0 0 0 0 -2.0971 4.9809 0.3883 C 0 0 0 0 0 0 -2.8457 5.2707 1.5471 C 0 0 0 0 0 0 -3.4968 6.5105 1.6814 C 0 0 0 0 0 0 -3.4075 7.4861 0.6579 C 0 0 0 0 0 0 -2.6517 7.2064 -0.5041 C 0 0 0 0 0 0 -2.0016 5.9533 -0.6287 C 0 0 0 0 0 0 -2.5955 8.1928 -1.4672 O 0 0 0 0 0 0 -1.7884 7.9749 -2.6146 C 0 0 0 0 0 0 -4.0218 8.7195 0.7242 O 0 0 0 0 0 0 -4.7725 9.0424 1.8845 C 0 0 0 0 0 0 -0.0574 -11.1595 -3.6272 H 0 0 0 0 0 0 1.6806 -11.0456 -3.3202 H 0 0 0 0 0 0 0.5619 -11.2552 -1.9734 H 0 0 0 0 0 0 -0.8309 -9.3477 -1.1603 H 0 0 0 0 0 0 -1.0556 -6.8977 -0.9656 H 0 0 0 0 0 0 1.6983 -6.3848 -4.2540 H 0 0 0 0 0 0 1.9136 -8.8342 -4.4545 H 0 0 0 0 0 0 0.2751 -4.6474 -3.3837 H 0 0 0 0 0 0 0.6613 -2.6978 1.6775 H 0 0 0 0 0 0 0.2590 -0.3177 -1.4923 H 0 0 0 0 0 0 1.2576 -0.2767 -0.0497 H 0 0 0 0 0 0 -3.8157 2.2176 0.4433 H 0 0 0 0 0 0 -3.0622 1.1813 1.4432 H 0 0 0 0 0 0 -2.9186 4.5453 2.3442 H 0 0 0 0 0 0 -4.0590 6.6899 2.5844 H 0 0 0 0 0 0 -1.4184 5.7110 -1.5038 H 0 0 0 0 0 0 -0.7447 7.8096 -2.3436 H 0 0 0 0 0 0 -2.1495 7.1293 -3.2013 H 0 0 0 0 0 0 -1.8265 8.8577 -3.2526 H 0 0 0 0 0 0 -5.1813 10.0472 1.7786 H 0 0 0 0 0 0 -5.6113 8.3585 2.0200 H 0 0 0 0 0 0 -4.1481 9.0338 2.7789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02656795 > 1.97155 > 7.90207e-05 > 1 $$$$ ZINC02659390 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.4018 1.3251 -1.9318 C 0 0 0 0 0 0 -0.8665 1.2198 -1.0738 C 0 0 0 0 0 0 -2.0504 1.9039 -1.7770 C 0 0 0 0 0 0 -0.6028 1.7742 0.3467 C 0 0 0 0 0 0 -1.7193 1.6168 1.2676 N 0 0 0 0 0 0 -1.9952 0.4160 1.9227 C 0 0 0 0 0 0 -3.0335 0.2786 2.8052 C 0 0 0 0 0 0 -3.9328 1.4169 3.0448 C 0 0 0 0 0 0 -4.9326 1.3560 3.7660 O 0 0 0 0 0 0 -3.6070 2.6140 2.3770 N 0 0 0 0 0 0 -2.5378 2.7537 1.4789 C 0 0 0 0 0 0 -2.3399 3.8192 0.8888 O 0 0 0 0 0 0 -4.4713 3.7623 2.5822 C 0 0 0 0 0 0 -3.3381 -1.0063 3.4631 C 0 0 0 0 0 0 -3.3702 -2.1836 2.8234 N 0 0 0 0 0 0 -3.6762 -3.2640 3.6643 C 0 0 0 0 0 0 -3.7840 -2.8756 4.9851 C 0 0 0 0 0 0 -3.6035 -1.1513 5.1932 S 0 0 0 0 0 0 -4.0180 -3.6545 6.2009 C 0 0 0 0 0 0 -4.8372 -3.2706 7.0344 O 0 0 0 0 0 0 -3.1761 -4.8648 6.4042 C 0 0 0 0 0 0 -1.8221 -4.8625 5.9917 C 0 0 0 0 0 0 -1.0184 -6.0018 6.1734 C 0 0 0 0 0 0 -1.5545 -7.1547 6.7736 C 0 0 0 0 0 0 -2.8985 -7.1659 7.1918 C 0 0 0 0 0 0 -3.7093 -6.0283 7.0096 C 0 0 0 0 0 0 -5.0036 -6.0867 7.4018 F 0 0 0 0 0 0 0.2724 -5.9866 5.7704 F 0 0 0 0 0 0 -3.8272 -4.5829 3.0522 C 0 0 0 0 0 0 -3.5700 -5.0187 1.7813 C 0 0 0 0 0 0 -3.9046 -6.4017 1.7551 C 0 0 0 0 0 0 -4.3460 -6.7057 3.0117 C 0 0 0 0 0 0 -4.3058 -5.6064 3.8129 O 0 0 0 0 0 0 -1.1470 -0.6517 1.6475 N 0 0 0 0 0 0 0.7006 2.3650 -2.0703 H 0 0 0 0 0 0 1.2378 0.7990 -1.4699 H 0 0 0 0 0 0 0.2483 0.8906 -2.9202 H 0 0 0 0 0 0 -1.1119 0.1606 -0.9924 H 0 0 0 0 0 0 -2.1866 1.5196 -2.7881 H 0 0 0 0 0 0 -2.9854 1.7360 -1.2425 H 0 0 0 0 0 0 -1.8993 2.9818 -1.8485 H 0 0 0 0 0 0 0.2410 1.2713 0.8200 H 0 0 0 0 0 0 -0.3015 2.8225 0.3194 H 0 0 0 0 0 0 -5.2542 3.7075 1.8250 H 0 0 0 0 0 0 -4.8879 3.7348 3.5901 H 0 0 0 0 0 0 -3.8900 4.6808 2.4893 H 0 0 0 0 0 0 -1.3838 -3.9871 5.5354 H 0 0 0 0 0 0 -0.9329 -8.0269 6.9119 H 0 0 0 0 0 0 -3.3161 -8.0495 7.6514 H 0 0 0 0 0 0 -3.1901 -4.4097 0.9740 H 0 0 0 0 0 0 -3.8360 -7.0864 0.9219 H 0 0 0 0 0 0 -4.7113 -7.6074 3.4830 H 0 0 0 0 0 0 -1.4966 -1.5813 1.8573 H 0 0 0 0 0 0 -0.5575 -0.6090 0.8293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 14 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 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC02659390 > 34.7917 > 9.97637e-05 > 1 $$$$ ZINC02661339 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 8.8603 -2.0587 3.6263 C 0 0 0 0 0 0 8.9305 -3.4454 3.8545 C 0 0 0 0 0 0 7.8273 -4.1109 4.4273 C 0 0 0 0 0 0 6.6803 -3.3249 4.6963 C 0 0 0 0 0 0 6.6020 -1.9977 4.4844 N 0 0 0 0 0 0 7.6788 -1.3797 3.9610 C 0 0 0 0 0 0 5.1629 -3.9675 5.3273 S 0 0 0 0 0 0 4.3679 -4.7277 3.8746 C 0 0 0 0 0 0 3.8513 -3.7558 2.8072 C 0 0 0 0 0 0 3.3133 -4.2264 1.8089 O 0 0 0 0 0 0 4.0211 -2.4393 3.0261 N 0 0 0 0 0 0 3.6465 -1.3224 2.2297 C 0 0 0 0 0 0 2.7093 -1.3901 1.1579 C 0 0 0 0 0 0 2.3748 -0.2364 0.4127 C 0 0 0 0 0 0 2.9881 0.9745 0.7655 C 0 0 0 0 0 0 3.8875 1.0511 1.8069 C 0 0 0 0 0 0 4.2361 -0.0782 2.5636 C 0 0 0 0 0 0 4.3247 2.3295 1.9378 O 0 0 0 0 0 0 3.6662 3.0638 0.9373 C 0 0 0 0 0 0 2.8305 2.2016 0.2087 O 0 0 0 0 0 0 7.9129 -5.5987 4.6436 C 0 0 0 0 0 0 8.4572 -6.2896 3.7858 O 0 0 0 0 0 0 7.4626 -6.0526 5.8267 N 0 0 0 0 0 0 7.3510 -7.3847 6.2924 C 0 0 0 0 0 0 7.6345 -8.4721 5.5680 N 0 0 0 0 0 0 7.4132 -9.6470 6.2863 C 0 0 0 0 0 0 6.9530 -9.4404 7.5603 C 0 0 0 0 0 0 6.7671 -7.7446 7.9140 S 0 0 0 0 0 0 6.6361 -10.5297 8.5300 C 0 0 0 0 0 0 6.5072 -11.8942 7.8205 C 0 0 0 0 0 0 7.6131 -12.1087 6.7606 C 0 0 0 0 0 0 7.6347 -11.0008 5.6829 C 0 0 0 0 0 0 9.6958 -1.5264 3.1948 H 0 0 0 0 0 0 9.8279 -3.9905 3.5967 H 0 0 0 0 0 0 7.5904 -0.3160 3.7961 H 0 0 0 0 0 0 3.5248 -5.3263 4.2190 H 0 0 0 0 0 0 5.0696 -5.4175 3.4046 H 0 0 0 0 0 0 4.5729 -2.2203 3.8488 H 0 0 0 0 0 0 2.2262 -2.3172 0.8896 H 0 0 0 0 0 0 1.6674 -0.2836 -0.4016 H 0 0 0 0 0 0 4.9406 0.0141 3.3766 H 0 0 0 0 0 0 4.4013 3.5121 0.2678 H 0 0 0 0 0 0 3.0675 3.8520 1.3954 H 0 0 0 0 0 0 7.1026 -5.3599 6.4618 H 0 0 0 0 0 0 7.4327 -10.5808 9.2730 H 0 0 0 0 0 0 5.7190 -10.3001 9.0736 H 0 0 0 0 0 0 6.5115 -12.7010 8.5543 H 0 0 0 0 0 0 5.5390 -11.9423 7.3199 H 0 0 0 0 0 0 8.5759 -12.1123 7.2732 H 0 0 0 0 0 0 7.5154 -13.0870 6.2893 H 0 0 0 0 0 0 8.5768 -11.0292 5.1344 H 0 0 0 0 0 0 6.8510 -11.1960 4.9505 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02661339 > -28.0139 > 8.22926e-05 > 1 $$$$ ZINC02662639 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.6555 -7.1092 0.9695 C 0 0 0 0 0 0 1.7885 -6.1984 0.1214 C 0 0 0 0 0 0 0.7545 -5.4471 0.7184 C 0 0 0 0 0 0 -0.0458 -4.5832 -0.0591 C 0 0 0 0 0 0 0.1718 -4.5057 -1.4550 C 0 0 0 0 0 0 1.2008 -5.2580 -2.0520 C 0 0 0 0 0 0 2.0130 -6.0970 -1.2680 C 0 0 0 0 0 0 3.5007 -7.1401 -2.1506 Br 0 0 0 0 0 0 -1.0534 -3.8408 0.6094 N 0 0 0 0 0 0 -1.5509 -2.6376 0.2797 C 0 0 0 0 0 0 -1.1889 -1.9788 -0.6954 O 0 0 0 0 0 0 -2.5353 -2.0255 1.2728 C 0 0 0 0 0 0 -1.6623 -1.1647 2.6148 S 0 0 0 0 0 0 -0.9394 0.0875 1.6146 C 0 0 0 0 0 0 -1.6078 1.1284 1.1040 N 0 0 0 0 0 0 -0.7018 1.8353 0.3277 N 0 0 0 0 0 0 0.4580 1.1766 0.4345 C 0 0 0 0 0 0 0.3519 0.1131 1.2448 N 0 0 0 0 0 0 1.3691 -0.7952 1.6083 C 0 0 0 0 0 0 1.9063 -0.7597 2.9126 C 0 0 0 0 0 0 2.9361 -1.6502 3.2736 C 0 0 0 0 0 0 3.4304 -2.5760 2.3344 C 0 0 0 0 0 0 2.8927 -2.6152 1.0338 C 0 0 0 0 0 0 1.8638 -1.7261 0.6700 C 0 0 0 0 0 0 1.7157 1.6051 -0.2701 C 0 0 1 0 0 0 2.5950 1.2212 0.2504 H 0 0 0 0 0 0 1.7214 1.0914 -1.7251 C 0 0 0 0 0 0 2.0918 3.5771 1.2015 C 0 0 0 0 0 0 2.2708 3.8781 -1.2302 C 0 0 0 0 0 0 2.5780 -8.1388 0.6179 H 0 0 0 0 0 0 3.7009 -6.8058 0.9054 H 0 0 0 0 0 0 2.3597 -7.0878 2.0184 H 0 0 0 0 0 0 0.5919 -5.5239 1.7840 H 0 0 0 0 0 0 -0.4428 -3.8789 -2.0846 H 0 0 0 0 0 0 1.3693 -5.1959 -3.1170 H 0 0 0 0 0 0 -1.3569 -4.2089 1.4985 H 0 0 0 0 0 0 -3.1781 -2.7992 1.6930 H 0 0 0 0 0 0 -3.1865 -1.3215 0.7523 H 0 0 0 0 0 0 1.5258 -0.0636 3.6471 H 0 0 0 0 0 0 3.3424 -1.6319 4.2755 H 0 0 0 0 0 0 4.2147 -3.2659 2.6154 H 0 0 0 0 0 0 3.2581 -3.3409 0.3198 H 0 0 0 0 0 0 1.4409 -1.7905 -0.3228 H 0 0 0 0 0 0 1.6636 0.0031 -1.7506 H 0 0 0 0 0 0 0.8632 1.4601 -2.2895 H 0 0 0 0 0 0 2.6313 1.3668 -2.2588 H 0 0 0 0 0 0 3.1609 3.4119 1.3460 H 0 0 0 0 0 0 1.8989 4.6455 1.3121 H 0 0 0 0 0 0 1.5611 3.0748 2.0123 H 0 0 0 0 0 0 1.7845 3.6912 -2.1885 H 0 0 0 0 0 0 2.1789 4.9495 -1.0438 H 0 0 0 0 0 0 3.3326 3.6464 -1.3296 H 0 0 0 0 0 0 1.6478 3.0947 -0.1326 N 0 3 0 0 0 0 0.6447 3.2673 -0.1715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 53 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 53 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02662639 > 25_R_53_17_27_26 > 7.73296 > 6.89832e-05 > 1 > 25_R_53_17_27_26 $$$$ ZINC02667869 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.4689 1.7906 -0.8181 C 0 0 0 0 0 0 -0.2677 0.3792 -0.2837 C 0 0 0 0 0 0 -0.1701 0.2071 0.9278 O 0 0 0 0 0 0 -0.2234 -0.5942 -1.2099 N 0 0 0 0 0 0 -0.0494 -1.9968 -1.0456 C 0 0 0 0 0 0 0.4141 -2.6029 0.1474 C 0 0 0 0 0 0 0.5693 -4.0004 0.2238 C 0 0 0 0 0 0 0.2777 -4.8117 -0.8925 C 0 0 0 0 0 0 -0.1793 -4.2120 -2.0842 C 0 0 0 0 0 0 -0.3371 -2.8147 -2.1594 C 0 0 0 0 0 0 0.4216 -6.2756 -0.8179 C 0 0 0 0 0 0 0.1383 -6.9807 0.3010 C 0 0 0 0 0 0 0.3419 -8.4915 0.4054 C 0 0 2 0 0 0 1.1021 -8.6545 1.1697 H 0 0 0 0 0 0 0.8792 -9.0026 -0.8480 N 0 0 0 0 0 0 1.1833 -8.2983 -1.9371 C 0 0 0 0 0 0 1.6888 -9.0199 -2.9223 N 0 0 0 0 0 0 1.6803 -10.2491 -2.3182 C 0 0 0 0 0 0 1.2139 -10.2955 -1.0686 N 0 0 0 0 0 0 2.1052 -11.4907 -3.0232 C 0 0 0 0 0 0 0.9394 -12.1450 -3.7764 C 0 0 0 0 0 0 1.3572 -13.4259 -4.5060 C 0 0 0 0 0 0 0.2372 -13.9600 -5.1777 O 0 0 0 0 0 0 0.9574 -6.9296 -1.9227 N 0 0 0 0 0 0 -0.9293 -9.2316 0.8050 C 0 0 0 0 0 0 -0.8989 -10.1882 1.8431 C 0 0 0 0 0 0 -2.0726 -10.8765 2.2086 C 0 0 0 0 0 0 -3.2821 -10.6133 1.5366 C 0 0 0 0 0 0 -3.3172 -9.6647 0.4975 C 0 0 0 0 0 0 -2.1453 -8.9767 0.1322 C 0 0 0 0 0 0 -5.0493 -9.2886 -0.4688 Br 0 0 0 0 0 0 0.3337 2.0599 -1.5045 H 0 0 0 0 0 0 -1.4233 1.8713 -1.3382 H 0 0 0 0 0 0 -0.4685 2.5095 0.0020 H 0 0 0 0 0 0 -0.3726 -0.2867 -2.1567 H 0 0 0 0 0 0 0.6648 -2.0185 1.0196 H 0 0 0 0 0 0 0.9281 -4.4381 1.1434 H 0 0 0 0 0 0 -0.4265 -4.8209 -2.9414 H 0 0 0 0 0 0 -0.6929 -2.3803 -3.0820 H 0 0 0 0 0 0 -0.2545 -6.4899 1.1800 H 0 0 0 0 0 0 2.9098 -11.2431 -3.7161 H 0 0 0 0 0 0 2.5215 -12.1870 -2.2945 H 0 0 0 0 0 0 0.1366 -12.3692 -3.0722 H 0 0 0 0 0 0 0.5290 -11.4316 -4.4927 H 0 0 0 0 0 0 2.1472 -13.2178 -5.2294 H 0 0 0 0 0 0 1.7418 -14.1637 -3.8001 H 0 0 0 0 0 0 0.4893 -14.7558 -5.6230 H 0 0 0 0 0 0 1.2304 -6.4119 -2.7434 H 0 0 0 0 0 0 0.0273 -10.4045 2.3565 H 0 0 0 0 0 0 -2.0445 -11.6099 3.0013 H 0 0 0 0 0 0 -4.1840 -11.1397 1.8117 H 0 0 0 0 0 0 -2.1847 -8.2560 -0.6717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 M END > ZINC02667869 > 13_S_15_25_12_14 > -15.6561 > 8.18213e-05 > 1 > 13_S_15_25_12_14 $$$$ ZINC02693370 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4774 -6.9632 5.8183 C 0 0 0 0 0 0 1.0346 -7.0185 4.3670 C 0 0 0 0 0 0 1.9890 -6.8134 3.3464 C 0 0 0 0 0 0 1.6043 -6.8603 1.9927 C 0 0 0 0 0 0 0.2620 -7.1194 1.6611 C 0 0 0 0 0 0 -0.6997 -7.3182 2.6699 C 0 0 0 0 0 0 -0.3178 -7.2723 4.0282 C 0 0 0 0 0 0 -1.3657 -7.4971 5.1039 C 0 0 0 0 0 0 -0.2422 -7.1206 -0.0555 S 0 0 0 0 0 0 -1.5192 -7.8439 -0.1619 O 0 0 0 0 0 0 0.9084 -7.5296 -0.8793 O 0 0 0 0 0 0 -0.5636 -5.3865 -0.3513 C 0 0 0 0 0 0 -1.8537 -4.8910 -0.1197 C 0 0 0 0 0 0 -2.1479 -3.5823 -0.2501 N 0 0 0 0 0 0 -1.1504 -2.7906 -0.6085 C 0 0 0 0 0 0 0.1105 -3.1407 -0.8449 N 0 0 0 0 0 0 0.4089 -4.4407 -0.7123 C 0 0 0 0 0 0 1.6931 -4.7295 -0.9427 N 0 0 0 0 0 0 -1.5768 -1.0741 -0.7736 S 0 0 0 0 0 0 0.0535 -0.3240 -1.1024 C 0 0 0 0 0 0 0.0429 1.1955 -1.2483 C 0 0 0 0 0 0 1.1102 1.7785 -1.4185 O 0 0 0 0 0 0 -1.1535 1.8019 -1.1754 N 0 0 0 0 0 0 -1.5053 3.1778 -1.2598 C 0 0 0 0 0 0 -0.6038 4.2063 -1.6317 C 0 0 0 0 0 0 -1.0380 5.5446 -1.6975 C 0 0 0 0 0 0 -2.3735 5.8713 -1.3978 C 0 0 0 0 0 0 -3.2766 4.8551 -1.0342 C 0 0 0 0 0 0 -2.8471 3.5157 -0.9669 C 0 0 0 0 0 0 -3.9842 2.2913 -0.5207 Cl 0 0 0 0 0 0 1.2830 -7.9147 6.3137 H 0 0 0 0 0 0 2.5444 -6.7557 5.9029 H 0 0 0 0 0 0 0.9420 -6.1779 6.3523 H 0 0 0 0 0 0 3.0223 -6.6174 3.5952 H 0 0 0 0 0 0 2.3300 -6.6983 1.2089 H 0 0 0 0 0 0 -1.7255 -7.5108 2.3897 H 0 0 0 0 0 0 -1.1041 -8.3590 5.7182 H 0 0 0 0 0 0 -1.4456 -6.6224 5.7497 H 0 0 0 0 0 0 -2.3491 -7.6836 4.6712 H 0 0 0 0 0 0 -2.6604 -5.5378 0.1916 H 0 0 0 0 0 0 1.9087 -5.6892 -1.1981 H 0 0 0 0 0 0 2.2379 -4.0251 -1.4160 H 0 0 0 0 0 0 0.4662 -0.7522 -2.0162 H 0 0 0 0 0 0 0.7342 -0.5830 -0.2910 H 0 0 0 0 0 0 -1.9263 1.1733 -0.9944 H 0 0 0 0 0 0 0.4263 3.9982 -1.8765 H 0 0 0 0 0 0 -0.3414 6.3209 -1.9808 H 0 0 0 0 0 0 -2.7051 6.8984 -1.4491 H 0 0 0 0 0 0 -4.3032 5.1009 -0.8061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC02693370 > -109.57 > 7.30115e-05 > 1 $$$$ ZINC02698807 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.7252 5.4671 -11.4406 C 0 0 0 0 0 0 8.0942 6.1264 -11.3002 C 0 0 0 0 0 0 8.5380 6.6154 -10.0420 C 0 0 0 0 0 0 9.8124 7.2250 -9.9435 C 0 0 0 0 0 0 10.6418 7.3362 -11.0731 C 0 0 0 0 0 0 10.2008 6.8548 -12.3171 C 0 0 0 0 0 0 8.9329 6.2579 -12.4365 C 0 0 0 0 0 0 8.4301 5.7107 -13.9973 Cl 0 0 0 0 0 0 7.6573 6.5299 -8.9263 N 0 0 0 0 0 0 7.9523 6.4656 -7.6153 C 0 0 0 0 0 0 9.0904 6.4874 -7.1559 O 0 0 0 0 0 0 6.7756 6.3615 -6.6483 C 0 0 0 0 0 0 5.4031 5.3254 -7.2456 S 0 0 0 0 0 0 4.4014 5.2096 -5.7421 C 0 0 0 0 0 0 3.2866 4.4021 -5.9570 N 0 0 0 0 0 0 3.1478 3.9879 -6.8668 H 0 0 0 0 0 0 2.3642 4.1275 -5.0152 C 0 0 0 0 0 0 1.3974 3.4153 -5.2625 O 0 0 0 0 0 0 2.6081 4.7398 -3.7049 C 0 0 0 0 0 0 3.7021 5.5237 -3.5375 C 0 0 0 0 0 0 4.6001 5.7544 -4.5824 N 0 0 0 0 0 0 3.9979 6.1921 -2.2079 C 0 0 0 0 0 0 2.7646 6.2303 -1.2888 C 0 0 0 0 0 0 1.6009 4.4764 -2.5889 C 0 0 0 0 0 0 1.0579 4.8194 -0.1866 C 0 0 0 0 0 0 0.6848 3.3759 0.0893 C 0 0 0 0 0 0 1.5103 2.5783 0.9122 C 0 0 0 0 0 0 1.1770 1.2313 1.1518 C 0 0 0 0 0 0 0.0194 0.6776 0.5734 C 0 0 0 0 0 0 -0.8100 1.4714 -0.2409 C 0 0 0 0 0 0 -0.4808 2.8190 -0.4816 C 0 0 0 0 0 0 5.9705 6.2174 -11.6765 H 0 0 0 0 0 0 6.7171 4.7198 -12.2335 H 0 0 0 0 0 0 6.4273 4.9413 -10.5344 H 0 0 0 0 0 0 10.1736 7.6265 -9.0079 H 0 0 0 0 0 0 11.6138 7.8000 -10.9862 H 0 0 0 0 0 0 10.8343 6.9484 -13.1874 H 0 0 0 0 0 0 6.6832 6.4159 -9.1549 H 0 0 0 0 0 0 6.4070 7.3633 -6.4278 H 0 0 0 0 0 0 7.1468 5.9470 -5.7100 H 0 0 0 0 0 0 4.8123 5.6459 -1.7288 H 0 0 0 0 0 0 4.3678 7.2047 -2.3811 H 0 0 0 0 0 0 2.0579 6.9841 -1.6424 H 0 0 0 0 0 0 3.0760 6.5371 -0.2886 H 0 0 0 0 0 0 1.3712 3.4091 -2.5708 H 0 0 0 0 0 0 0.6753 4.9975 -2.8400 H 0 0 0 0 0 0 0.1733 5.3972 -0.4622 H 0 0 0 0 0 0 1.4301 5.2512 0.7444 H 0 0 0 0 0 0 2.3981 2.9839 1.3769 H 0 0 0 0 0 0 1.8036 0.6185 1.7856 H 0 0 0 0 0 0 -0.2380 -0.3560 0.7615 H 0 0 0 0 0 0 -1.7030 1.0429 -0.6757 H 0 0 0 0 0 0 -1.1358 3.4114 -1.1056 H 0 0 0 0 0 0 2.0938 4.9054 -1.2470 N 0 3 2 0 0 0 2.8002 4.2336 -0.9779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 54 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02698807 > 54_S_24_25_23_55 > -4.9775 > 0.000107078 > 1 > 54_S_24_25_23_55 $$$$ ZINC02698810 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 10.4430 9.1176 -14.1810 C 0 0 0 0 0 0 9.6355 9.1686 -12.5573 S 0 0 0 0 0 0 8.7714 7.6448 -12.3113 C 0 0 0 0 0 0 8.6029 6.7171 -13.3597 C 0 0 0 0 0 0 7.8959 5.5217 -13.1310 C 0 0 0 0 0 0 7.3594 5.2483 -11.8582 C 0 0 0 0 0 0 7.5321 6.1629 -10.7972 C 0 0 0 0 0 0 8.2347 7.3694 -11.0381 C 0 0 0 0 0 0 6.9434 5.8299 -9.5453 N 0 0 0 0 0 0 7.2341 6.3039 -8.3198 C 0 0 0 0 0 0 8.1332 7.1033 -8.0783 O 0 0 0 0 0 0 6.4076 5.7658 -7.1546 C 0 0 0 0 0 0 4.6414 5.5385 -7.5304 S 0 0 0 0 0 0 3.9720 5.3281 -5.8616 C 0 0 0 0 0 0 2.5865 5.1886 -5.9041 N 0 0 0 0 0 0 2.1179 5.2146 -6.7976 H 0 0 0 0 0 0 1.8128 5.0308 -4.8133 C 0 0 0 0 0 0 0.5958 4.9169 -4.9090 O 0 0 0 0 0 0 2.5319 5.0116 -3.5350 C 0 0 0 0 0 0 3.8816 5.1444 -3.5366 C 0 0 0 0 0 0 4.5971 5.3004 -4.7260 N 0 0 0 0 0 0 4.6741 5.1557 -2.2430 C 0 0 0 0 0 0 3.7850 5.4476 -1.0220 C 0 0 0 0 0 0 1.7157 4.8718 -2.2530 C 0 0 0 0 0 0 1.7953 4.6692 0.2239 C 0 0 0 0 0 0 0.8005 3.5282 0.3112 C 0 0 0 0 0 0 1.2337 2.2422 0.7030 C 0 0 0 0 0 0 0.3152 1.1766 0.7638 C 0 0 0 0 0 0 -1.0368 1.3912 0.4364 C 0 0 0 0 0 0 -1.4738 2.6731 0.0531 C 0 0 0 0 0 0 -0.5588 3.7414 -0.0075 C 0 0 0 0 0 0 11.1058 8.2551 -14.2534 H 0 0 0 0 0 0 9.7027 9.0660 -14.9793 H 0 0 0 0 0 0 11.0380 10.0191 -14.3278 H 0 0 0 0 0 0 9.0013 6.9094 -14.3435 H 0 0 0 0 0 0 7.7644 4.8140 -13.9367 H 0 0 0 0 0 0 6.8206 4.3240 -11.7077 H 0 0 0 0 0 0 8.3699 8.1078 -10.2621 H 0 0 0 0 0 0 6.2265 5.1229 -9.5765 H 0 0 0 0 0 0 6.5040 6.4706 -6.3275 H 0 0 0 0 0 0 6.8345 4.8217 -6.8165 H 0 0 0 0 0 0 5.1626 4.1857 -2.1359 H 0 0 0 0 0 0 5.4735 5.8966 -2.3097 H 0 0 0 0 0 0 3.5047 6.5030 -1.0073 H 0 0 0 0 0 0 4.3589 5.2628 -0.1120 H 0 0 0 0 0 0 0.9982 4.0590 -2.3825 H 0 0 0 0 0 0 1.1382 5.7886 -2.1213 H 0 0 0 0 0 0 1.2859 5.6296 0.3255 H 0 0 0 0 0 0 2.4719 4.5878 1.0768 H 0 0 0 0 0 0 2.2644 2.0554 0.9704 H 0 0 0 0 0 0 0.6417 0.1915 1.0687 H 0 0 0 0 0 0 -1.7424 0.5730 0.4877 H 0 0 0 0 0 0 -2.5157 2.8342 -0.1889 H 0 0 0 0 0 0 -0.9181 4.7189 -0.2986 H 0 0 0 0 0 0 2.5581 4.6102 -1.0488 N 0 3 2 0 0 0 2.8674 3.6505 -1.1244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 55 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02698810 > 55_S_24_25_23_56 > -3.11545 > 8.75593e-05 > 1 > 55_S_24_25_23_56 $$$$ ZINC02698837 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -7.9634 -6.4963 -2.6550 C 0 0 0 0 0 0 -8.4514 -5.6933 -1.5848 O 0 0 0 0 0 0 -9.7314 -5.1871 -1.6920 C 0 0 0 0 0 0 -10.5100 -5.2524 -2.8740 C 0 0 0 0 0 0 -11.7957 -4.6805 -2.9126 C 0 0 0 0 0 0 -12.3183 -4.0362 -1.7773 C 0 0 0 0 0 0 -11.5556 -3.9658 -0.5979 C 0 0 0 0 0 0 -10.2679 -4.5417 -0.5526 C 0 0 0 0 0 0 -9.4478 -4.4653 0.7229 C 0 0 0 0 0 0 -7.1494 -4.0347 1.5434 C 0 0 0 0 0 0 -5.7511 -3.5760 1.0948 C 0 0 0 0 0 0 -5.7762 -2.1974 0.4606 C 0 0 0 0 0 0 -6.9318 -1.6488 0.0088 C 0 0 0 0 0 0 -6.9007 -0.3052 -0.5783 C 0 0 0 0 0 0 -7.8922 0.2696 -1.0140 O 0 0 0 0 0 0 -5.6877 0.2788 -0.6097 N 0 0 0 0 0 0 -5.6379 1.2078 -1.0008 H 0 0 0 0 0 0 -4.5243 -0.3178 -0.1288 C 0 0 0 0 0 0 -4.5630 -1.5094 0.3803 N 0 0 0 0 0 0 -3.1079 0.7908 -0.3348 S 0 0 0 0 0 0 -1.7913 -0.2117 0.4237 C 0 0 0 0 0 0 -0.4818 0.5360 0.6658 C 0 0 0 0 0 0 0.1901 0.2331 1.6467 O 0 0 0 0 0 0 -0.1307 1.4664 -0.2412 N 0 0 0 0 0 0 1.0160 2.3100 -0.2702 C 0 0 0 0 0 0 1.3258 2.9344 -1.4986 C 0 0 0 0 0 0 2.4348 3.7966 -1.6041 C 0 0 0 0 0 0 3.2405 4.0495 -0.4780 C 0 0 0 0 0 0 2.9348 3.4433 0.7536 C 0 0 0 0 0 0 1.8274 2.5801 0.8605 C 0 0 0 0 0 0 3.7035 3.6959 1.8383 F 0 0 0 0 0 0 -8.2789 -2.3588 0.1096 C 0 0 0 0 0 0 -7.8433 -5.9135 -3.5694 H 0 0 0 0 0 0 -6.9844 -6.8968 -2.3914 H 0 0 0 0 0 0 -8.6212 -7.3443 -2.8530 H 0 0 0 0 0 0 -10.1474 -5.7305 -3.7722 H 0 0 0 0 0 0 -12.3840 -4.7358 -3.8184 H 0 0 0 0 0 0 -13.3078 -3.6003 -1.8135 H 0 0 0 0 0 0 -11.9771 -3.4729 0.2673 H 0 0 0 0 0 0 -9.2879 -5.4890 1.0662 H 0 0 0 0 0 0 -9.9965 -3.9497 1.5130 H 0 0 0 0 0 0 -7.1100 -5.0933 1.8065 H 0 0 0 0 0 0 -7.4505 -3.4965 2.4444 H 0 0 0 0 0 0 -5.3391 -4.2759 0.3660 H 0 0 0 0 0 0 -5.0656 -3.5772 1.9447 H 0 0 0 0 0 0 -1.5931 -1.0841 -0.1990 H 0 0 0 0 0 0 -2.1445 -0.5844 1.3862 H 0 0 0 0 0 0 -0.7588 1.5605 -1.0234 H 0 0 0 0 0 0 0.7220 2.7549 -2.3765 H 0 0 0 0 0 0 2.6698 4.2660 -2.5485 H 0 0 0 0 0 0 4.0920 4.7104 -0.5517 H 0 0 0 0 0 0 1.6230 2.1470 1.8275 H 0 0 0 0 0 0 -8.8012 -2.2654 -0.8449 H 0 0 0 0 0 0 -8.8814 -1.8355 0.8540 H 0 0 0 0 0 0 -8.1471 -3.7996 0.4701 N 0 3 2 0 0 0 -7.8031 -4.2795 -0.3557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 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 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02698837 > 55_S_32_9_10_56 > -10.3317 > 9.59893e-05 > 1 > 55_S_32_9_10_56 $$$$ ZINC02699003 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.7202 -3.8225 5.0703 C 0 0 0 0 0 0 -9.4908 -3.1942 4.7378 O 0 0 0 0 0 0 -9.1423 -3.1050 3.4078 C 0 0 0 0 0 0 -9.9176 -3.6295 2.3451 C 0 0 0 0 0 0 -9.4763 -3.5012 1.0150 C 0 0 0 0 0 0 -8.2636 -2.8475 0.7301 C 0 0 0 0 0 0 -7.4833 -2.3063 1.7728 C 0 0 0 0 0 0 -7.9298 -2.4503 3.1094 C 0 0 0 0 0 0 -6.2597 -1.6769 1.4105 N 0 0 0 0 0 0 -5.5036 -0.8151 2.1154 C 0 0 0 0 0 0 -5.7924 -0.3814 3.2262 O 0 0 0 0 0 0 -4.2205 -0.3149 1.4552 C 0 0 0 0 0 0 -3.4032 -1.5214 0.3636 S 0 0 0 0 0 0 -1.8177 -0.6926 0.0876 C 0 0 0 0 0 0 -0.9858 -1.4782 -0.7075 N 0 0 0 0 0 0 -1.3210 -2.3728 -1.0334 H 0 0 0 0 0 0 0.2602 -1.1220 -1.0731 C 0 0 0 0 0 0 0.9464 -1.8466 -1.7854 O 0 0 0 0 0 0 0.7134 0.1761 -0.5629 C 0 0 0 0 0 0 -0.1279 0.9136 0.2047 C 0 0 0 0 0 0 -1.4113 0.4609 0.5185 N 0 0 0 0 0 0 0.2923 2.2576 0.7740 C 0 0 0 0 0 0 1.8171 2.4617 0.7262 C 0 0 0 0 0 0 2.1351 0.6228 -0.8904 C 0 0 0 0 0 0 3.7473 2.5305 -0.8608 C 0 0 0 0 0 0 4.7788 1.9313 0.0864 C 0 0 0 0 0 0 5.0858 2.5744 1.3070 C 0 0 0 0 0 0 6.0392 2.0172 2.1819 C 0 0 0 0 0 0 6.6983 0.8214 1.8410 C 0 0 0 0 0 0 6.4080 0.1852 0.6198 C 0 0 0 0 0 0 5.4556 0.7394 -0.2581 C 0 0 0 0 0 0 7.8598 0.1397 2.9151 Cl 0 0 0 0 0 0 -11.5680 -3.3030 4.6217 H 0 0 0 0 0 0 -10.7304 -4.8682 4.7600 H 0 0 0 0 0 0 -10.8549 -3.7991 6.1517 H 0 0 0 0 0 0 -10.8525 -4.1384 2.5247 H 0 0 0 0 0 0 -10.0728 -3.9076 0.2111 H 0 0 0 0 0 0 -7.9468 -2.7617 -0.2990 H 0 0 0 0 0 0 -7.3521 -2.0708 3.9385 H 0 0 0 0 0 0 -5.9227 -1.8871 0.4850 H 0 0 0 0 0 0 -3.5270 -0.0345 2.2492 H 0 0 0 0 0 0 -4.4411 0.5930 0.8938 H 0 0 0 0 0 0 -0.2142 3.0392 0.2053 H 0 0 0 0 0 0 -0.0646 2.3469 1.8022 H 0 0 0 0 0 0 2.0495 3.5058 0.9428 H 0 0 0 0 0 0 2.2926 1.8640 1.5069 H 0 0 0 0 0 0 2.8104 0.0001 -0.3020 H 0 0 0 0 0 0 2.3487 0.4244 -1.9426 H 0 0 0 0 0 0 4.0249 2.2933 -1.8897 H 0 0 0 0 0 0 3.7886 3.6190 -0.7886 H 0 0 0 0 0 0 4.6054 3.5013 1.5870 H 0 0 0 0 0 0 6.2761 2.5067 3.1165 H 0 0 0 0 0 0 6.9258 -0.7276 0.3589 H 0 0 0 0 0 0 5.2606 0.2369 -1.1954 H 0 0 0 0 0 0 2.3551 2.0686 -0.6024 N 0 3 2 0 0 0 1.7902 2.5674 -1.2762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 55 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02699003 > 55_S_24_25_23_56 > 2.33118 > 9.64282e-05 > 1 > 55_S_24_25_23_56 $$$$ ZINC02699003 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -11.9114 -2.8670 1.7292 C 0 0 0 0 0 0 -10.5872 -2.5272 1.3441 O 0 0 0 0 0 0 -9.5989 -2.5657 2.3034 C 0 0 0 0 0 0 -9.8119 -2.9468 3.6507 C 0 0 0 0 0 0 -8.7381 -2.9666 4.5600 C 0 0 0 0 0 0 -7.4456 -2.6043 4.1391 C 0 0 0 0 0 0 -7.2146 -2.2096 2.8051 C 0 0 0 0 0 0 -8.2994 -2.2032 1.8940 C 0 0 0 0 0 0 -5.8783 -1.8745 2.4500 N 0 0 0 0 0 0 -5.4219 -1.1885 1.3864 C 0 0 0 0 0 0 -6.1295 -0.6996 0.5114 O 0 0 0 0 0 0 -3.9113 -0.9870 1.2640 C 0 0 0 0 0 0 -2.9082 -1.6914 2.6133 S 0 0 0 0 0 0 -1.1847 -1.2930 2.1649 C 0 0 0 0 0 0 -0.1616 -1.6367 2.8865 N 0 0 0 0 0 0 -1.8756 -0.3153 0.4289 H 0 0 0 0 0 0 1.1398 -1.3007 2.4965 C 0 0 0 0 0 0 2.1152 -1.6132 3.1754 O 0 0 0 0 0 0 1.3006 -0.5596 1.2349 C 0 0 0 0 0 0 0.1942 -0.2315 0.5329 C 0 0 0 0 0 0 -1.0687 -0.5856 0.9731 N 0 0 0 0 0 0 0.2651 0.5328 -0.7790 C 0 0 0 0 0 0 1.6535 1.1653 -1.0068 C 0 0 0 0 0 0 2.7051 -0.1735 0.7803 C 0 0 0 0 0 0 4.0891 0.6131 -1.1429 C 0 0 0 0 0 0 4.5934 1.9166 -0.5374 C 0 0 0 0 0 0 4.3130 3.1512 -1.1659 C 0 0 0 0 0 0 4.7792 4.3556 -0.6029 C 0 0 0 0 0 0 5.5349 4.3355 0.5841 C 0 0 0 0 0 0 5.8308 3.1080 1.2054 C 0 0 0 0 0 0 5.3671 1.9013 0.6453 C 0 0 0 0 0 0 6.0988 5.8102 1.2729 Cl 0 0 0 0 0 0 -11.9717 -3.8967 2.0841 H 0 0 0 0 0 0 -12.2871 -2.1947 2.5017 H 0 0 0 0 0 0 -12.5709 -2.7774 0.8661 H 0 0 0 0 0 0 -10.7888 -3.2323 4.0103 H 0 0 0 0 0 0 -8.9088 -3.2622 5.5851 H 0 0 0 0 0 0 -6.6375 -2.6280 4.8559 H 0 0 0 0 0 0 -8.1632 -1.9290 0.8591 H 0 0 0 0 0 0 -5.1698 -2.1554 3.1115 H 0 0 0 0 0 0 -3.7310 0.0867 1.2070 H 0 0 0 0 0 0 -3.6021 -1.4315 0.3179 H 0 0 0 0 0 0 0.0423 -0.1656 -1.5878 H 0 0 0 0 0 0 -0.5080 1.3031 -0.8110 H 0 0 0 0 0 0 1.7409 1.4844 -2.0468 H 0 0 0 0 0 0 1.7505 2.0639 -0.3935 H 0 0 0 0 0 0 3.0371 0.6504 1.4135 H 0 0 0 0 0 0 3.3895 -1.0076 0.9471 H 0 0 0 0 0 0 4.8064 -0.1822 -0.9306 H 0 0 0 0 0 0 4.0714 0.7101 -2.2301 H 0 0 0 0 0 0 3.7481 3.1946 -2.0864 H 0 0 0 0 0 0 4.5667 5.3017 -1.0814 H 0 0 0 0 0 0 6.4217 3.0988 2.1111 H 0 0 0 0 0 0 5.6201 0.9716 1.1359 H 0 0 0 0 0 0 2.7391 0.2096 -0.6592 N 0 3 2 0 0 0 2.5288 -0.6388 -1.1673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 55 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02699003 > 55_S_24_25_23_56 > 33.0094 > 7.72512e-05 > 1 > 55_S_24_25_23_56 $$$$ ZINC02699003 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.8554 0.1625 -2.0729 C 0 0 0 0 0 0 -3.2852 -0.2821 -0.8450 O 0 0 0 0 0 0 -4.1782 -0.5561 0.1673 C 0 0 0 0 0 0 -5.3810 0.1641 0.3554 C 0 0 0 0 0 0 -6.2171 -0.1288 1.4496 C 0 0 0 0 0 0 -5.8602 -1.1333 2.3688 C 0 0 0 0 0 0 -4.6734 -1.8714 2.1891 C 0 0 0 0 0 0 -3.8406 -1.5738 1.0812 C 0 0 0 0 0 0 -4.3237 -2.8233 3.1867 N 0 0 0 0 0 0 -3.4619 -3.8501 3.0891 C 0 0 0 0 0 0 -2.9960 -4.2527 2.0250 O 0 0 0 0 0 0 -3.0162 -4.4977 4.4038 C 0 0 0 0 0 0 -2.1550 -3.3329 5.5170 S 0 0 0 0 0 0 -1.2231 -2.4230 4.3150 C 0 0 0 0 0 0 -0.3642 -3.1201 3.5822 N 0 0 0 0 0 0 1.0464 -4.1039 2.0472 H 0 0 0 0 0 0 0.0765 -2.5398 2.4666 C 0 0 0 0 0 0 0.9207 -3.2421 1.6727 O 0 0 0 0 0 0 -0.3404 -1.2529 2.0854 C 0 0 0 0 0 0 -1.1891 -0.5895 2.9876 C 0 0 0 0 0 0 -1.6458 -1.1844 4.0933 N 0 0 0 0 0 0 -1.7551 0.7791 2.6616 C 0 0 0 0 0 0 -1.0304 1.4429 1.4766 C 0 0 0 0 0 0 0.0841 -0.6242 0.7652 C 0 0 0 0 0 0 -0.4467 1.1202 -0.9347 C 0 0 0 0 0 0 0.8701 1.8840 -0.8879 C 0 0 0 0 0 0 0.8890 3.2536 -0.5394 C 0 0 0 0 0 0 2.1089 3.9570 -0.4953 C 0 0 0 0 0 0 3.3147 3.3018 -0.8071 C 0 0 0 0 0 0 3.2997 1.9422 -1.1700 C 0 0 0 0 0 0 2.0820 1.2353 -1.2158 C 0 0 0 0 0 0 4.8052 4.1635 -0.7477 Cl 0 0 0 0 0 0 -4.7158 -0.4440 -2.3625 H 0 0 0 0 0 0 -4.1615 1.2077 -2.0156 H 0 0 0 0 0 0 -3.1155 0.0803 -2.8692 H 0 0 0 0 0 0 -5.6805 0.9525 -0.3196 H 0 0 0 0 0 0 -7.1356 0.4239 1.5903 H 0 0 0 0 0 0 -6.5109 -1.3332 3.2091 H 0 0 0 0 0 0 -2.9213 -2.1168 0.9255 H 0 0 0 0 0 0 -4.7102 -2.6687 4.1069 H 0 0 0 0 0 0 -2.3303 -5.3137 4.1737 H 0 0 0 0 0 0 -3.8719 -4.9352 4.9169 H 0 0 0 0 0 0 -2.8185 0.6706 2.4480 H 0 0 0 0 0 0 -1.6874 1.4148 3.5461 H 0 0 0 0 0 0 -1.6038 2.3087 1.1436 H 0 0 0 0 0 0 -0.0600 1.8142 1.8118 H 0 0 0 0 0 0 1.1091 -0.2705 0.8854 H 0 0 0 0 0 0 0.0954 -1.3887 -0.0142 H 0 0 0 0 0 0 -0.3947 0.3557 -1.7123 H 0 0 0 0 0 0 -1.2426 1.7996 -1.2447 H 0 0 0 0 0 0 -0.0239 3.7849 -0.3103 H 0 0 0 0 0 0 2.1272 5.0049 -0.2293 H 0 0 0 0 0 0 4.2286 1.4475 -1.4191 H 0 0 0 0 0 0 2.0971 0.1949 -1.5103 H 0 0 0 0 0 0 -0.8211 0.4842 0.3580 N 0 3 2 0 0 0 -1.7237 0.0603 0.1558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 55 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02699003 > 55_S_24_25_23_56 > -114.987 > 8.27375e-05 > 1 > 55_S_24_25_23_56 $$$$ ZINC02699019 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -12.5575 4.2562 1.6420 C 0 0 0 0 0 0 -11.9828 3.7418 0.4497 O 0 0 0 0 0 0 -10.6478 3.4045 0.4618 C 0 0 0 0 0 0 -10.1118 2.8814 -0.7299 C 0 0 0 0 0 0 -8.7572 2.5078 -0.8138 C 0 0 0 0 0 0 -7.9077 2.6478 0.3090 C 0 0 0 0 0 0 -8.4394 3.1818 1.5016 C 0 0 0 0 0 0 -9.7954 3.5540 1.5824 C 0 0 0 0 0 0 -6.5253 2.3128 0.3062 N 0 0 0 0 0 0 -5.8278 1.5602 -0.5649 C 0 0 0 0 0 0 -6.3107 0.9824 -1.5339 O 0 0 0 0 0 0 -4.3354 1.3913 -0.2905 C 0 0 0 0 0 0 -3.5132 2.8852 0.3460 S 0 0 0 0 0 0 -1.7765 2.4027 0.1787 C 0 0 0 0 0 0 -0.9389 3.4443 0.5722 N 0 0 0 0 0 0 -1.3490 4.3095 0.8918 H 0 0 0 0 0 0 0.4057 3.3792 0.5444 C 0 0 0 0 0 0 1.0959 4.3282 0.8994 O 0 0 0 0 0 0 0.9597 2.1095 0.0625 C 0 0 0 0 0 0 0.1111 1.1182 -0.3063 C 0 0 0 0 0 0 -1.2743 1.2822 -0.2380 N 0 0 0 0 0 0 0.6286 -0.2071 -0.8331 C 0 0 0 0 0 0 2.0934 -0.1150 -1.2947 C 0 0 0 0 0 0 2.4773 1.9760 -0.0283 C 0 0 0 0 0 0 4.3818 0.4665 -0.5577 C 0 0 0 0 0 0 5.2079 0.8364 0.6615 C 0 0 0 0 0 0 5.7718 2.1269 0.7779 C 0 0 0 0 0 0 6.5247 2.4692 1.9186 C 0 0 0 0 0 0 6.7229 1.5266 2.9442 C 0 0 0 0 0 0 6.1699 0.2379 2.8283 C 0 0 0 0 0 0 5.4148 -0.1097 1.6904 C 0 0 0 0 0 0 7.4426 1.8578 4.0391 F 0 0 0 0 0 0 -13.6140 4.4630 1.4716 H 0 0 0 0 0 0 -12.4904 3.5373 2.4596 H 0 0 0 0 0 0 -12.0832 5.1916 1.9418 H 0 0 0 0 0 0 -10.7507 2.7668 -1.5935 H 0 0 0 0 0 0 -8.3986 2.1235 -1.7565 H 0 0 0 0 0 0 -7.8157 3.3080 2.3740 H 0 0 0 0 0 0 -10.1593 3.9531 2.5165 H 0 0 0 0 0 0 -5.9929 2.6763 1.0799 H 0 0 0 0 0 0 -3.8559 1.0976 -1.2253 H 0 0 0 0 0 0 -4.1917 0.5687 0.4101 H 0 0 0 0 0 0 0.5242 -0.9509 -0.0414 H 0 0 0 0 0 0 -0.0031 -0.5452 -1.6572 H 0 0 0 0 0 0 2.4699 -1.1217 -1.4852 H 0 0 0 0 0 0 2.1534 0.4266 -2.2411 H 0 0 0 0 0 0 2.9163 2.3437 0.9012 H 0 0 0 0 0 0 2.8246 2.6339 -0.8271 H 0 0 0 0 0 0 4.6382 -0.5575 -0.8364 H 0 0 0 0 0 0 4.6564 1.0937 -1.4084 H 0 0 0 0 0 0 5.6404 2.8672 0.0008 H 0 0 0 0 0 0 6.9590 3.4547 2.0141 H 0 0 0 0 0 0 6.3362 -0.4811 3.6183 H 0 0 0 0 0 0 5.0122 -1.1106 1.6214 H 0 0 0 0 0 0 2.9271 0.5744 -0.2759 N 0 3 2 0 0 0 2.7861 0.0747 0.5918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 55 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02699019 > 55_S_24_25_23_56 > -3.89955 > 9.37487e-05 > 1 > 55_S_24_25_23_56 $$$$ ZINC02699022 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -12.8944 3.1524 0.7906 C 0 0 0 0 0 0 -11.9805 4.2911 0.3258 C 0 0 0 0 0 0 -10.5313 3.8539 0.2346 C 0 0 0 0 0 0 -10.0271 3.3176 -0.9665 C 0 0 0 0 0 0 -8.6835 2.9053 -1.0531 C 0 0 0 0 0 0 -7.8264 3.0185 0.0688 C 0 0 0 0 0 0 -8.3380 3.5630 1.2666 C 0 0 0 0 0 0 -9.6817 3.9747 1.3516 C 0 0 0 0 0 0 -6.4549 2.6407 0.0656 N 0 0 0 0 0 0 -5.7649 1.9076 -0.8277 C 0 0 0 0 0 0 -6.2445 1.3915 -1.8327 O 0 0 0 0 0 0 -4.2840 1.6798 -0.5339 C 0 0 0 0 0 0 -3.4333 3.1082 0.2071 S 0 0 0 0 0 0 -1.7108 2.5670 0.0813 C 0 0 0 0 0 0 -0.8515 3.5538 0.5599 N 0 0 0 0 0 0 -1.2416 4.4174 0.9074 H 0 0 0 0 0 0 0.4898 3.4368 0.5810 C 0 0 0 0 0 0 1.2003 4.3391 1.0105 O 0 0 0 0 0 0 1.0148 2.1716 0.0570 C 0 0 0 0 0 0 0.1452 1.2344 -0.3953 C 0 0 0 0 0 0 -1.2346 1.4498 -0.3730 N 0 0 0 0 0 0 0.6335 -0.0829 -0.9679 C 0 0 0 0 0 0 2.1190 -0.0273 -1.3647 C 0 0 0 0 0 0 2.5286 1.9820 0.0200 C 0 0 0 0 0 0 4.3947 0.4246 -0.5073 C 0 0 0 0 0 0 5.1819 0.7007 0.7615 C 0 0 0 0 0 0 5.7896 1.9601 0.9656 C 0 0 0 0 0 0 6.5061 2.2155 2.1516 C 0 0 0 0 0 0 6.6243 1.2166 3.1354 C 0 0 0 0 0 0 6.0276 -0.0414 2.9323 C 0 0 0 0 0 0 5.3086 -0.3021 1.7487 C 0 0 0 0 0 0 7.3093 1.4645 4.2737 F 0 0 0 0 0 0 -13.9313 3.4836 0.8493 H 0 0 0 0 0 0 -12.8527 2.3088 0.1010 H 0 0 0 0 0 0 -12.6031 2.7916 1.7774 H 0 0 0 0 0 0 -12.0608 5.1361 1.0109 H 0 0 0 0 0 0 -12.3089 4.6570 -0.6481 H 0 0 0 0 0 0 -10.6697 3.2190 -1.8296 H 0 0 0 0 0 0 -8.3389 2.5108 -1.9966 H 0 0 0 0 0 0 -7.7089 3.6664 2.1383 H 0 0 0 0 0 0 -10.0603 4.3818 2.2782 H 0 0 0 0 0 0 -5.9231 2.9573 0.8598 H 0 0 0 0 0 0 -3.7915 1.4268 -1.4738 H 0 0 0 0 0 0 -4.1803 0.8140 0.1202 H 0 0 0 0 0 0 0.4674 -0.8602 -0.2201 H 0 0 0 0 0 0 0.0248 -0.3541 -1.8329 H 0 0 0 0 0 0 2.4645 -1.0378 -1.5907 H 0 0 0 0 0 0 2.2397 0.5572 -2.2793 H 0 0 0 0 0 0 2.9421 2.2861 0.9836 H 0 0 0 0 0 0 2.9338 2.6635 -0.7302 H 0 0 0 0 0 0 4.6232 -0.5941 -0.8268 H 0 0 0 0 0 0 4.7289 1.0810 -1.3134 H 0 0 0 0 0 0 5.7197 2.7422 0.2222 H 0 0 0 0 0 0 6.9735 3.1768 2.3142 H 0 0 0 0 0 0 6.1325 -0.8043 3.6911 H 0 0 0 0 0 0 4.8710 -1.2813 1.6132 H 0 0 0 0 0 0 2.9345 0.5772 -0.2795 N 0 3 2 0 0 0 2.7378 0.0418 0.5554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 57 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02699022 > 57_S_24_25_23_58 > -5.85806 > 8.66625e-05 > 1 > 57_S_24_25_23_58 $$$$ ZINC02699028 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -11.7019 -2.7295 3.1531 C 0 0 0 0 0 0 -10.2966 -2.2914 2.7807 C 0 0 0 0 0 0 -9.9265 -2.2381 1.4218 C 0 0 0 0 0 0 -8.6319 -1.8342 1.0471 C 0 0 0 0 0 0 -7.6850 -1.4700 2.0331 C 0 0 0 0 0 0 -8.0570 -1.5337 3.3929 C 0 0 0 0 0 0 -9.3540 -1.9378 3.7738 C 0 0 0 0 0 0 -9.7195 -1.9864 5.2471 C 0 0 0 0 0 0 -6.3518 -1.0654 1.7461 N 0 0 0 0 0 0 -5.7967 -0.6969 0.5768 C 0 0 0 0 0 0 -6.3942 -0.6204 -0.4928 O 0 0 0 0 0 0 -4.3191 -0.3166 0.6113 C 0 0 0 0 0 0 -3.2875 -1.4396 1.6037 S 0 0 0 0 0 0 -1.6344 -0.9156 1.0863 C 0 0 0 0 0 0 -0.6590 -1.6996 1.6990 N 0 0 0 0 0 0 -0.9456 -2.4323 2.3313 H 0 0 0 0 0 0 0.6634 -1.5508 1.4938 C 0 0 0 0 0 0 1.4800 -2.2754 2.0520 O 0 0 0 0 0 0 1.0340 -0.4787 0.5643 C 0 0 0 0 0 0 0.0552 0.2673 -0.0070 C 0 0 0 0 0 0 -1.2935 0.0313 0.2686 N 0 0 0 0 0 0 0.3787 1.3934 -0.9738 C 0 0 0 0 0 0 1.8588 1.8125 -0.9125 C 0 0 0 0 0 0 2.5164 -0.2335 0.3002 C 0 0 0 0 0 0 4.1756 0.9106 -1.1752 C 0 0 0 0 0 0 4.8306 1.7960 -0.1228 C 0 0 0 0 0 0 4.8048 3.2030 -0.2569 C 0 0 0 0 0 0 5.4103 4.0193 0.7190 C 0 0 0 0 0 0 6.0522 3.4383 1.8279 C 0 0 0 0 0 0 6.0948 2.0382 1.9584 C 0 0 0 0 0 0 5.4912 1.2177 0.9849 C 0 0 0 0 0 0 6.6280 4.2238 2.7650 F 0 0 0 0 0 0 -12.2168 -1.9393 3.6997 H 0 0 0 0 0 0 -12.2946 -2.9625 2.2680 H 0 0 0 0 0 0 -11.6717 -3.6221 3.7782 H 0 0 0 0 0 0 -10.6350 -2.5090 0.6524 H 0 0 0 0 0 0 -8.3939 -1.8203 -0.0054 H 0 0 0 0 0 0 -7.3454 -1.2651 4.1595 H 0 0 0 0 0 0 -10.5531 -1.3153 5.4554 H 0 0 0 0 0 0 -10.0089 -2.9972 5.5354 H 0 0 0 0 0 0 -8.8836 -1.6856 5.8788 H 0 0 0 0 0 0 -5.7357 -1.0350 2.5417 H 0 0 0 0 0 0 -4.2184 0.7016 0.9869 H 0 0 0 0 0 0 -3.9501 -0.3133 -0.4152 H 0 0 0 0 0 0 0.1206 1.0585 -1.9799 H 0 0 0 0 0 0 -0.2624 2.2519 -0.7633 H 0 0 0 0 0 0 2.0885 2.4546 -1.7645 H 0 0 0 0 0 0 2.0356 2.4064 -0.0132 H 0 0 0 0 0 0 2.9299 0.2357 1.1939 H 0 0 0 0 0 0 3.0289 -1.1889 0.1712 H 0 0 0 0 0 0 4.7315 -0.0258 -1.2525 H 0 0 0 0 0 0 4.2696 1.3899 -2.1515 H 0 0 0 0 0 0 4.3315 3.6753 -1.1060 H 0 0 0 0 0 0 5.3939 5.0959 0.6221 H 0 0 0 0 0 0 6.5999 1.6009 2.8084 H 0 0 0 0 0 0 5.5495 0.1445 1.1032 H 0 0 0 0 0 0 2.7410 0.6165 -0.9032 N 0 3 2 0 0 0 2.4401 0.0569 -1.6896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 57 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02699028 > 57_S_24_25_23_58 > -5.63633 > 0.000120735 > 1 > 57_S_24_25_23_58 $$$$ ZINC02705747 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.8809 0.7710 -0.5293 C 0 0 0 0 0 0 -0.2751 2.0568 -0.5060 O 0 0 0 0 0 0 1.0741 2.1338 -0.2475 C 0 0 0 0 0 0 1.8953 1.0241 0.0685 C 0 0 0 0 0 0 3.2689 1.2053 0.3202 C 0 0 0 0 0 0 3.8372 2.4914 0.2652 C 0 0 0 0 0 0 3.0267 3.6043 -0.0425 C 0 0 0 0 0 0 1.6528 3.4162 -0.3020 C 0 0 0 0 0 0 3.6151 5.0005 -0.0805 C 0 0 0 0 0 0 3.4929 7.2136 1.0181 C 0 0 0 0 0 0 2.8824 7.9721 2.2093 C 0 0 0 0 0 0 3.2535 7.3426 3.5389 C 0 0 0 0 0 0 3.7204 6.0712 3.6110 C 0 0 0 0 0 0 4.0845 5.5193 4.9202 C 0 0 0 0 0 0 4.5142 4.3823 5.0817 O 0 0 0 0 0 0 3.9187 6.3565 5.9618 N 0 0 0 0 0 0 4.1689 6.0062 6.8746 H 0 0 0 0 0 0 3.4408 7.6599 5.8437 C 0 0 0 0 0 0 3.1150 8.1338 4.6817 N 0 0 0 0 0 0 3.3805 8.4647 7.4642 S 0 0 0 0 0 0 2.8054 10.1248 6.9893 C 0 0 0 0 0 0 2.9264 11.1725 8.0932 C 0 0 0 0 0 0 3.2505 12.3144 7.7824 O 0 0 0 0 0 0 2.6350 10.7760 9.3459 N 0 0 0 0 0 0 2.6652 11.5233 10.5574 C 0 0 0 0 0 0 1.9750 10.9836 11.6652 C 0 0 0 0 0 0 1.9719 11.6551 12.9036 C 0 0 0 0 0 0 2.6675 12.8701 13.0482 C 0 0 0 0 0 0 3.3688 13.4112 11.9558 C 0 0 0 0 0 0 3.3717 12.7420 10.7168 C 0 0 0 0 0 0 4.0467 14.5736 12.0990 F 0 0 0 0 0 0 3.9136 5.1899 2.3802 C 0 0 0 0 0 0 -0.8191 0.2828 0.4443 H 0 0 0 0 0 0 -1.9371 0.8744 -0.7782 H 0 0 0 0 0 0 -0.4266 0.1285 -1.2850 H 0 0 0 0 0 0 1.4962 0.0217 0.1206 H 0 0 0 0 0 0 3.8865 0.3488 0.5540 H 0 0 0 0 0 0 4.8952 2.6050 0.4591 H 0 0 0 0 0 0 1.0156 4.2517 -0.5552 H 0 0 0 0 0 0 4.6973 4.9576 -0.2194 H 0 0 0 0 0 0 3.2109 5.5087 -0.9582 H 0 0 0 0 0 0 4.5642 7.4161 0.9551 H 0 0 0 0 0 0 3.0482 7.5862 0.0935 H 0 0 0 0 0 0 3.2059 9.0150 2.1947 H 0 0 0 0 0 0 1.7938 7.9873 2.1335 H 0 0 0 0 0 0 3.3924 10.4698 6.1369 H 0 0 0 0 0 0 1.7685 10.0715 6.6576 H 0 0 0 0 0 0 2.3281 9.8204 9.4332 H 0 0 0 0 0 0 1.4336 10.0526 11.5778 H 0 0 0 0 0 0 1.4364 11.2398 13.7451 H 0 0 0 0 0 0 2.6700 13.3899 13.9954 H 0 0 0 0 0 0 3.9332 13.1870 9.9098 H 0 0 0 0 0 0 3.5017 4.2005 2.5896 H 0 0 0 0 0 0 4.9862 5.0616 2.2239 H 0 0 0 0 0 0 3.2729 5.7508 1.1544 N 0 3 2 0 0 0 2.2768 5.6212 1.2719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 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 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02705747 > 55_S_32_9_10_56 > -4.16945 > 0.000132165 > 1 > 55_S_32_9_10_56 $$$$ ZINC02711989 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -5.2669 -4.2285 -6.6776 C 0 0 0 0 0 0 -6.2332 -3.2835 -6.2421 O 0 0 0 0 0 0 -6.1156 -2.7468 -4.9782 C 0 0 0 0 0 0 -5.0314 -3.0176 -4.1089 C 0 0 0 0 0 0 -4.9709 -2.4271 -2.8341 C 0 0 0 0 0 0 -5.9959 -1.5565 -2.4028 C 0 0 0 0 0 0 -7.0809 -1.2911 -3.2659 C 0 0 0 0 0 0 -7.1479 -1.8808 -4.5520 C 0 0 0 0 0 0 -8.1752 -1.6511 -5.4416 O 0 0 0 0 0 0 -9.3227 -0.9407 -5.0011 C 0 0 0 0 0 0 -5.9298 -0.8756 -1.0374 C 0 0 1 0 0 0 -6.7740 -0.1851 -0.9920 H 0 0 0 0 0 0 -6.1113 -1.8920 0.0894 C 0 0 0 0 0 0 -6.9177 -1.5605 1.2120 C 0 0 0 0 0 0 -7.0158 -2.5359 2.1121 N 0 0 0 0 0 0 -6.3572 -3.6955 1.8570 C 0 0 0 0 0 0 -5.4975 -3.5662 0.2975 S 0 0 0 0 0 0 -6.5901 -4.4784 2.8689 N 0 0 0 0 0 0 -7.4027 -3.7292 3.6969 C 0 0 0 0 0 0 -7.6850 -2.4938 3.2650 N 0 0 0 0 0 0 -7.4890 -0.3343 1.3721 O 0 0 0 0 0 0 -4.5904 1.0033 -1.9721 C 0 0 0 0 0 0 -3.2497 1.7520 -1.9003 C 0 0 0 0 0 0 -2.9884 2.2682 -0.5575 N 0 0 0 0 0 0 -3.1437 1.2952 0.5231 C 0 0 0 0 0 0 -4.4873 0.5539 0.4385 C 0 0 0 0 0 0 -2.4374 3.4929 -0.3517 C 0 0 0 0 0 0 -2.7789 4.2548 0.7905 C 0 0 0 0 0 0 -2.2098 5.5259 1.0039 C 0 0 0 0 0 0 -1.2907 6.0527 0.0778 C 0 0 0 0 0 0 -0.9432 5.3064 -1.0623 C 0 0 0 0 0 0 -1.5135 4.0365 -1.2756 C 0 0 0 0 0 0 0.1830 5.9430 -2.2016 Cl 0 0 0 0 0 0 -5.2353 -5.0996 -6.0217 H 0 0 0 0 0 0 -5.5326 -4.5785 -7.6752 H 0 0 0 0 0 0 -4.2731 -3.7837 -6.7398 H 0 0 0 0 0 0 -4.2321 -3.6810 -4.4044 H 0 0 0 0 0 0 -4.1297 -2.6653 -2.1995 H 0 0 0 0 0 0 -7.8648 -0.6267 -2.9350 H 0 0 0 0 0 0 -10.0654 -0.9318 -5.7991 H 0 0 0 0 0 0 -9.7799 -1.4164 -4.1325 H 0 0 0 0 0 0 -9.0831 0.0966 -4.7650 H 0 0 0 0 0 0 -7.7816 -4.1022 4.6382 H 0 0 0 0 0 0 -8.0350 -0.3685 2.1554 H 0 0 0 0 0 0 -5.4113 1.7150 -1.8631 H 0 0 0 0 0 0 -4.6828 0.5768 -2.9717 H 0 0 0 0 0 0 -3.2707 2.5679 -2.6261 H 0 0 0 0 0 0 -2.4267 1.0986 -2.1960 H 0 0 0 0 0 0 -2.3188 0.5832 0.4581 H 0 0 0 0 0 0 -3.0440 1.7596 1.5050 H 0 0 0 0 0 0 -5.3037 1.2420 0.6674 H 0 0 0 0 0 0 -4.4901 -0.2095 1.2165 H 0 0 0 0 0 0 -3.4951 3.8910 1.5117 H 0 0 0 0 0 0 -2.4804 6.1019 1.8774 H 0 0 0 0 0 0 -0.8520 7.0276 0.2387 H 0 0 0 0 0 0 -1.2104 3.4872 -2.1537 H 0 0 0 0 0 0 -4.6963 -0.0403 -0.9120 N 0 3 0 0 0 0 -3.9168 -0.6607 -1.0644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 57 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02711989 > 11_S_57_13_6_12 > 44.8116 > 8.72512e-05 > 1 > 11_S_57_13_6_12 $$$$ ZINC02711992 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -0.4442 8.5655 -5.6219 C 0 0 0 0 0 0 -1.5715 7.9777 -4.9893 O 0 0 0 0 0 0 -1.3832 7.2630 -3.8261 C 0 0 0 0 0 0 -0.1350 7.1521 -3.1672 C 0 0 0 0 0 0 -0.0169 6.4134 -1.9765 C 0 0 0 0 0 0 -1.1450 5.7688 -1.4232 C 0 0 0 0 0 0 -2.3886 5.8724 -2.0830 C 0 0 0 0 0 0 -2.5155 6.6158 -3.2820 C 0 0 0 0 0 0 -3.7044 6.7618 -3.9637 O 0 0 0 0 0 0 -4.8216 5.9764 -3.5761 C 0 0 0 0 0 0 -1.0458 4.9944 -0.1107 C 0 0 1 0 0 0 -2.0615 4.6921 0.1508 H 0 0 0 0 0 0 -0.2219 3.7200 -0.2898 C 0 0 0 0 0 0 -0.6506 2.5134 0.3273 C 0 0 0 0 0 0 0.1381 1.4709 0.0780 N 0 0 0 0 0 0 1.2221 1.6774 -0.7132 C 0 0 0 0 0 0 1.2797 3.3895 -1.2164 S 0 0 0 0 0 0 1.8340 0.5333 -0.8010 N 0 0 0 0 0 0 1.0616 -0.3231 -0.0413 C 0 0 0 0 0 0 -0.0102 0.2289 0.5409 N 0 0 0 0 0 0 -1.7398 2.4500 1.1428 O 0 0 0 0 0 0 -0.3181 5.1701 2.2852 C 0 0 0 0 0 0 0.2978 6.1128 3.3301 C 0 0 0 0 0 0 -0.4660 7.3506 3.4851 N 0 0 0 0 0 0 -0.8350 8.0287 2.2434 C 0 0 0 0 0 0 -1.4465 7.0630 1.2167 C 0 0 0 0 0 0 -0.5530 7.9872 4.6847 C 0 0 0 0 0 0 -1.7520 8.6493 5.0382 C 0 0 0 0 0 0 -1.8723 9.3140 6.2742 C 0 0 0 0 0 0 -0.7926 9.3277 7.1758 C 0 0 0 0 0 0 0.4072 8.6754 6.8379 C 0 0 0 0 0 0 0.5313 8.0099 5.6037 C 0 0 0 0 0 0 1.7100 7.4110 5.3021 F 0 0 0 0 0 0 0.0152 9.3276 -4.9914 H 0 0 0 0 0 0 0.3017 7.8153 -5.8879 H 0 0 0 0 0 0 -0.7639 9.0515 -6.5438 H 0 0 0 0 0 0 0.7492 7.6293 -3.5633 H 0 0 0 0 0 0 0.9549 6.3484 -1.5087 H 0 0 0 0 0 0 -3.2500 5.3778 -1.6604 H 0 0 0 0 0 0 -4.5884 4.9108 -3.5941 H 0 0 0 0 0 0 -5.1797 6.2545 -2.5844 H 0 0 0 0 0 0 -5.6380 6.1454 -4.2785 H 0 0 0 0 0 0 1.3032 -1.3687 0.0890 H 0 0 0 0 0 0 -1.8662 1.5352 1.3876 H 0 0 0 0 0 0 -1.2540 4.7566 2.6666 H 0 0 0 0 0 0 0.3674 4.3324 2.1576 H 0 0 0 0 0 0 1.3240 6.3646 3.0547 H 0 0 0 0 0 0 0.3574 5.5872 4.2860 H 0 0 0 0 0 0 0.0622 8.4948 1.8314 H 0 0 0 0 0 0 -1.5299 8.8495 2.4277 H 0 0 0 0 0 0 -1.6133 7.6188 0.2932 H 0 0 0 0 0 0 -2.4288 6.7339 1.5612 H 0 0 0 0 0 0 -2.6042 8.6419 4.3760 H 0 0 0 0 0 0 -2.7961 9.8119 6.5343 H 0 0 0 0 0 0 -0.8831 9.8380 8.1250 H 0 0 0 0 0 0 1.2412 8.6873 7.5244 H 0 0 0 0 0 0 -0.5714 5.8761 0.9991 N 0 3 0 0 0 0 0.3206 6.2454 0.7090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 57 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02711992 > 11_S_57_13_6_12 > 52.3845 > 7.07047e-05 > 1 > 11_S_57_13_6_12 $$$$ ZINC02711994 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -2.0865 8.6343 -6.6144 C 0 0 0 0 0 0 -0.7721 8.9771 -6.2006 O 0 0 0 0 0 0 -0.3503 8.5974 -4.9446 C 0 0 0 0 0 0 -1.1221 7.7991 -4.0663 C 0 0 0 0 0 0 -0.6247 7.4407 -2.8007 C 0 0 0 0 0 0 0.6534 7.8770 -2.3878 C 0 0 0 0 0 0 1.4210 8.6788 -3.2599 C 0 0 0 0 0 0 0.9275 9.0423 -4.5369 C 0 0 0 0 0 0 1.6348 9.8124 -5.4347 O 0 0 0 0 0 0 2.8354 10.4393 -5.0092 C 0 0 0 0 0 0 1.2272 7.4671 -1.0332 C 0 0 1 0 0 0 2.2516 7.8430 -1.0018 H 0 0 0 0 0 0 0.4621 8.1341 0.1093 C 0 0 0 0 0 0 1.1751 8.6541 1.2236 C 0 0 0 0 0 0 0.3993 9.2295 2.1391 N 0 0 0 0 0 0 -0.9380 9.2530 1.9054 C 0 0 0 0 0 0 -1.2882 8.4553 0.3469 S 0 0 0 0 0 0 -1.4777 9.8461 2.9291 N 0 0 0 0 0 0 -0.4065 10.1607 3.7420 C 0 0 0 0 0 0 0.7939 9.7783 3.2889 N 0 0 0 0 0 0 2.5238 8.5222 1.3616 O 0 0 0 0 0 0 2.1500 5.3640 -1.9942 C 0 0 0 0 0 0 2.1198 3.8281 -1.9281 C 0 0 0 0 0 0 2.4579 3.3397 -0.5925 N 0 0 0 0 0 0 1.7078 3.9564 0.5005 C 0 0 0 0 0 0 1.7471 5.4908 0.4249 C 0 0 0 0 0 0 3.2731 2.2728 -0.3986 C 0 0 0 0 0 0 4.1298 2.2157 0.7259 C 0 0 0 0 0 0 4.9784 1.1093 0.9255 C 0 0 0 0 0 0 4.9805 0.0468 0.0052 C 0 0 0 0 0 0 4.1345 0.0913 -1.1164 C 0 0 0 0 0 0 3.2867 1.1977 -1.3185 C 0 0 0 0 0 0 5.7954 -1.0145 0.1979 F 0 0 0 0 0 0 -2.8387 9.0504 -5.9428 H 0 0 0 0 0 0 -2.2685 9.0470 -7.6068 H 0 0 0 0 0 0 -2.2154 7.5533 -6.6798 H 0 0 0 0 0 0 -2.1049 7.4508 -4.3477 H 0 0 0 0 0 0 -1.2483 6.8357 -2.1586 H 0 0 0 0 0 0 2.3974 9.0133 -2.9431 H 0 0 0 0 0 0 2.6700 11.0713 -4.1356 H 0 0 0 0 0 0 3.6112 9.7058 -4.7871 H 0 0 0 0 0 0 3.2082 11.0779 -5.8102 H 0 0 0 0 0 0 -0.5202 10.6715 4.6879 H 0 0 0 0 0 0 2.7844 9.0052 2.1437 H 0 0 0 0 0 0 3.1808 5.7118 -1.9017 H 0 0 0 0 0 0 1.8115 5.6634 -2.9870 H 0 0 0 0 0 0 2.8206 3.4363 -2.6683 H 0 0 0 0 0 0 1.1347 3.4488 -2.2062 H 0 0 0 0 0 0 0.6758 3.6049 0.4436 H 0 0 0 0 0 0 2.0681 3.6276 1.4763 H 0 0 0 0 0 0 2.7568 5.8452 0.6420 H 0 0 0 0 0 0 1.1006 5.8750 1.2140 H 0 0 0 0 0 0 4.1685 3.0213 1.4426 H 0 0 0 0 0 0 5.6344 1.0708 1.7828 H 0 0 0 0 0 0 4.1377 -0.7302 -1.8179 H 0 0 0 0 0 0 2.6382 1.1913 -2.1815 H 0 0 0 0 0 0 1.3217 5.9796 -0.9173 N 0 3 0 0 0 0 0.3890 5.6244 -1.0572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 57 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02711994 > 11_S_57_13_6_12 > 37.0388 > 3.80765e-05 > 1 > 11_S_57_13_6_12 $$$$ ZINC02711995 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.3226 9.4740 -6.8382 C 0 0 0 0 0 0 -1.6055 9.6377 -5.4563 O 0 0 0 0 0 0 -0.7275 9.1147 -4.5316 C 0 0 0 0 0 0 0.4051 8.3387 -4.8771 C 0 0 0 0 0 0 1.2544 7.8278 -3.8795 C 0 0 0 0 0 0 0.9886 8.0859 -2.5167 C 0 0 0 0 0 0 -0.1363 8.8655 -2.1713 C 0 0 0 0 0 0 -0.9971 9.3823 -3.1705 C 0 0 0 0 0 0 -2.1152 10.1391 -2.8938 O 0 0 0 0 0 0 -2.3241 10.6004 -1.5675 C 0 0 0 0 0 0 1.8763 7.5079 -1.4166 C 0 0 2 0 0 0 1.4018 7.7628 -0.4671 H 0 0 0 0 0 0 3.2568 8.1634 -1.4277 C 0 0 0 0 0 0 3.8778 8.5156 -0.1986 C 0 0 0 0 0 0 5.0656 9.0984 -0.3424 N 0 0 0 0 0 0 5.5263 9.2836 -1.6062 C 0 0 0 0 0 0 4.3357 8.6515 -2.7770 S 0 0 0 0 0 0 6.6912 9.8500 -1.4914 N 0 0 0 0 0 0 6.8701 9.9836 -0.1286 C 0 0 0 0 0 0 5.8760 9.5108 0.6333 N 0 0 0 0 0 0 3.3266 8.2290 1.0135 O 0 0 0 0 0 0 2.8556 5.3784 -0.5194 C 0 0 0 0 0 0 2.9221 3.8530 -0.7086 C 0 0 0 0 0 0 1.5925 3.2456 -0.7079 N 0 0 0 0 0 0 0.6225 3.8766 -1.6017 C 0 0 0 0 0 0 0.5577 5.3957 -1.3839 C 0 0 0 0 0 0 1.3326 2.0778 -0.0681 C 0 0 0 0 0 0 0.0680 1.8452 0.5222 C 0 0 0 0 0 0 -0.2004 0.6340 1.1891 C 0 0 0 0 0 0 0.7903 -0.3595 1.2736 C 0 0 0 0 0 0 2.0511 -0.1412 0.6918 C 0 0 0 0 0 0 2.3218 1.0702 0.0260 C 0 0 0 0 0 0 0.5316 -1.5215 1.9141 F 0 0 0 0 0 0 -1.3327 8.4221 -7.1261 H 0 0 0 0 0 0 -2.0897 9.9815 -7.4233 H 0 0 0 0 0 0 -0.3611 9.9149 -7.1048 H 0 0 0 0 0 0 0.6405 8.1244 -5.9091 H 0 0 0 0 0 0 2.1113 7.2457 -4.1861 H 0 0 0 0 0 0 -0.3381 9.0639 -1.1295 H 0 0 0 0 0 0 -3.1933 11.2582 -1.5508 H 0 0 0 0 0 0 -2.5254 9.7741 -0.8850 H 0 0 0 0 0 0 -1.4709 11.1746 -1.2034 H 0 0 0 0 0 0 7.7550 10.4288 0.3044 H 0 0 0 0 0 0 3.8843 8.6160 1.6858 H 0 0 0 0 0 0 2.5430 5.6067 0.5017 H 0 0 0 0 0 0 3.8671 5.7683 -0.6332 H 0 0 0 0 0 0 3.5354 3.4322 0.0912 H 0 0 0 0 0 0 3.4239 3.6022 -1.6450 H 0 0 0 0 0 0 0.9138 3.6573 -2.6306 H 0 0 0 0 0 0 -0.3737 3.4467 -1.4888 H 0 0 0 0 0 0 0.1267 5.6085 -0.4036 H 0 0 0 0 0 0 -0.1307 5.8102 -2.1215 H 0 0 0 0 0 0 -0.7101 2.5922 0.4933 H 0 0 0 0 0 0 -1.1657 0.4614 1.6423 H 0 0 0 0 0 0 2.8069 -0.9102 0.7563 H 0 0 0 0 0 0 3.2949 1.1973 -0.4235 H 0 0 0 0 0 0 1.9111 6.0147 -1.4808 N 0 3 0 0 0 0 2.2513 5.7782 -2.3995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 57 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02711995 > 11_R_57_13_6_12 > 37.0697 > 4.10141e-05 > 1 > 11_R_57_13_6_12 $$$$ ZINC02712972 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.8005 6.9609 -14.4021 C 0 0 0 0 0 0 9.1528 6.7164 -13.0515 C 0 0 0 0 0 0 8.3872 5.5517 -12.8401 C 0 0 0 0 0 0 7.7826 5.3152 -11.5909 C 0 0 0 0 0 0 7.9406 6.2337 -10.5315 C 0 0 0 0 0 0 8.7014 7.4080 -10.7514 C 0 0 0 0 0 0 9.3063 7.6477 -12.0007 C 0 0 0 0 0 0 10.2257 9.0929 -12.2261 Cl 0 0 0 0 0 0 7.2842 5.9317 -9.3050 N 0 0 0 0 0 0 7.4993 6.4379 -8.0766 C 0 0 0 0 0 0 8.3698 7.2587 -7.8044 O 0 0 0 0 0 0 6.6168 5.9132 -6.9465 C 0 0 0 0 0 0 4.8857 5.6120 -7.4211 S 0 0 0 0 0 0 4.1307 5.3892 -5.7909 C 0 0 0 0 0 0 2.7570 5.1897 -5.9105 N 0 0 0 0 0 0 2.3394 5.1874 -6.8293 H 0 0 0 0 0 0 1.9297 5.0079 -4.8638 C 0 0 0 0 0 0 0.7261 4.8410 -5.0274 O 0 0 0 0 0 0 2.5746 5.0301 -3.5466 C 0 0 0 0 0 0 3.9152 5.2217 -3.4729 C 0 0 0 0 0 0 4.6903 5.3990 -4.6214 N 0 0 0 0 0 0 4.6313 5.2770 -2.1366 C 0 0 0 0 0 0 3.6622 5.5377 -0.9706 C 0 0 0 0 0 0 1.6934 4.8642 -2.3116 C 0 0 0 0 0 0 1.6402 4.6813 0.1675 C 0 0 0 0 0 0 0.6923 3.4986 0.2085 C 0 0 0 0 0 0 1.1575 2.2353 0.6355 C 0 0 0 0 0 0 0.2840 1.1311 0.6537 C 0 0 0 0 0 0 -1.0552 1.2844 0.2484 C 0 0 0 0 0 0 -1.5247 2.5435 -0.1702 C 0 0 0 0 0 0 -0.6547 3.6503 -0.1884 C 0 0 0 0 0 0 10.8823 7.0452 -14.2936 H 0 0 0 0 0 0 9.5936 6.1503 -15.1010 H 0 0 0 0 0 0 9.4276 7.8877 -14.8391 H 0 0 0 0 0 0 8.2602 4.8330 -13.6370 H 0 0 0 0 0 0 7.2021 4.4139 -11.4575 H 0 0 0 0 0 0 8.8334 8.1514 -9.9803 H 0 0 0 0 0 0 6.5731 5.2201 -9.3580 H 0 0 0 0 0 0 6.6374 6.6477 -6.1401 H 0 0 0 0 0 0 7.0516 4.9960 -6.5494 H 0 0 0 0 0 0 5.1548 4.3303 -1.9928 H 0 0 0 0 0 0 5.4001 6.0520 -2.1648 H 0 0 0 0 0 0 3.3361 6.5799 -0.9813 H 0 0 0 0 0 0 4.1906 5.3841 -0.0279 H 0 0 0 0 0 0 1.0198 4.0203 -2.4740 H 0 0 0 0 0 0 1.0706 5.7561 -2.2214 H 0 0 0 0 0 0 1.0848 5.6193 0.2315 H 0 0 0 0 0 0 2.2698 4.6351 1.0581 H 0 0 0 0 0 0 2.1784 2.0953 0.9626 H 0 0 0 0 0 0 0.6348 0.1631 0.9853 H 0 0 0 0 0 0 -1.7266 0.4365 0.2670 H 0 0 0 0 0 0 -2.5571 2.6574 -0.4722 H 0 0 0 0 0 0 -1.0388 4.6093 -0.5080 H 0 0 0 0 0 0 2.4762 4.6474 -1.0593 N 0 3 2 0 0 0 2.8303 3.7016 -1.1085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 54 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02712972 > 54_S_24_25_23_55 > -4.11706 > 6.32728e-05 > 1 > 54_S_24_25_23_55 $$$$ ZINC02712974 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.2418 8.7950 -9.6474 C 0 0 0 0 0 0 8.4231 7.7084 -10.6943 C 0 0 0 0 0 0 8.9664 8.0551 -11.9499 C 0 0 0 0 0 0 9.1484 7.0754 -12.9428 C 0 0 0 0 0 0 8.7832 5.7425 -12.6877 C 0 0 0 0 0 0 8.2410 5.3879 -11.4385 C 0 0 0 0 0 0 8.0643 6.3631 -10.4252 C 0 0 0 0 0 0 7.4993 6.0640 -9.1521 N 0 0 0 0 0 0 7.3924 4.8810 -8.5198 C 0 0 0 0 0 0 7.8217 3.8175 -8.9563 O 0 0 0 0 0 0 6.7247 4.8833 -7.1462 C 0 0 0 0 0 0 5.4393 6.1536 -6.9220 S 0 0 0 0 0 0 4.6949 5.5952 -5.3689 C 0 0 0 0 0 0 3.6261 6.4156 -5.0143 N 0 0 0 0 0 0 3.3841 7.1927 -5.6110 H 0 0 0 0 0 0 2.8760 6.2379 -3.9102 C 0 0 0 0 0 0 1.9509 6.9967 -3.6427 O 0 0 0 0 0 0 3.2529 5.0913 -3.0767 C 0 0 0 0 0 0 4.3031 4.3202 -3.4536 C 0 0 0 0 0 0 5.0260 4.5919 -4.6174 N 0 0 0 0 0 0 4.7450 3.1286 -2.6246 C 0 0 0 0 0 0 4.1831 3.1751 -1.1930 C 0 0 0 0 0 0 2.4486 4.8291 -1.8065 C 0 0 0 0 0 0 2.0921 3.3005 0.1223 C 0 0 0 0 0 0 0.5825 3.2457 -0.0085 C 0 0 0 0 0 0 -0.0474 2.0511 -0.4218 C 0 0 0 0 0 0 -1.4475 2.0048 -0.5649 C 0 0 0 0 0 0 -2.2223 3.1483 -0.2941 C 0 0 0 0 0 0 -1.5989 4.3383 0.1257 C 0 0 0 0 0 0 -0.1995 4.3881 0.2712 C 0 0 0 0 0 0 8.9918 4.5441 -13.9103 Cl 0 0 0 0 0 0 8.7882 8.5450 -8.7375 H 0 0 0 0 0 0 8.6166 9.7553 -10.0036 H 0 0 0 0 0 0 7.1867 8.9202 -9.4039 H 0 0 0 0 0 0 9.2488 9.0761 -12.1632 H 0 0 0 0 0 0 9.5643 7.3443 -13.9032 H 0 0 0 0 0 0 7.9605 4.3565 -11.2892 H 0 0 0 0 0 0 7.1607 6.8598 -8.6366 H 0 0 0 0 0 0 7.4907 5.0020 -6.3799 H 0 0 0 0 0 0 6.2766 3.9003 -6.9950 H 0 0 0 0 0 0 4.4142 2.2216 -3.1335 H 0 0 0 0 0 0 5.8357 3.0850 -2.5980 H 0 0 0 0 0 0 4.7155 3.9269 -0.6066 H 0 0 0 0 0 0 4.3640 2.2138 -0.7088 H 0 0 0 0 0 0 1.3857 4.9055 -2.0446 H 0 0 0 0 0 0 2.6738 5.6249 -1.0943 H 0 0 0 0 0 0 2.3878 4.0924 0.8134 H 0 0 0 0 0 0 2.4221 2.3614 0.5706 H 0 0 0 0 0 0 0.5250 1.1566 -0.6245 H 0 0 0 0 0 0 -1.9343 1.0904 -0.8762 H 0 0 0 0 0 0 -3.2981 3.1104 -0.4002 H 0 0 0 0 0 0 -2.2003 5.2114 0.3407 H 0 0 0 0 0 0 0.2572 5.3113 0.6006 H 0 0 0 0 0 0 2.7320 3.4935 -1.2037 N 0 3 2 0 0 0 2.2924 2.8121 -1.8081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 54 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02712974 > 54_S_23_24_22_55 > -7.18228 > 9.64651e-05 > 1 > 54_S_23_24_22_55 $$$$ ZINC02713009 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -10.5052 3.8131 -2.4532 C 0 0 0 0 0 0 -9.8194 3.6463 -1.1124 C 0 0 0 0 0 0 -10.5078 3.9657 0.0741 C 0 0 0 0 0 0 -9.8715 3.8162 1.3218 C 0 0 0 0 0 0 -8.5432 3.3477 1.3830 C 0 0 0 0 0 0 -7.8443 3.0163 0.1967 C 0 0 0 0 0 0 -8.4914 3.1781 -1.0475 C 0 0 0 0 0 0 -6.4994 2.5538 0.1693 N 0 0 0 0 0 0 -5.7325 2.0773 1.1673 C 0 0 0 0 0 0 -6.1021 1.9291 2.3284 O 0 0 0 0 0 0 -4.3107 1.6586 0.8014 C 0 0 0 0 0 0 -3.4966 2.7414 -0.4141 S 0 0 0 0 0 0 -1.7947 2.1347 -0.3081 C 0 0 0 0 0 0 -0.9594 2.8722 -1.1445 N 0 0 0 0 0 0 -1.3536 3.6210 -1.6947 H 0 0 0 0 0 0 0.3635 2.6535 -1.2684 C 0 0 0 0 0 0 1.0518 3.3293 -2.0252 O 0 0 0 0 0 0 0.8964 1.5644 -0.4432 C 0 0 0 0 0 0 0.0496 0.8667 0.3538 C 0 0 0 0 0 0 -1.3133 1.1668 0.4080 N 0 0 0 0 0 0 0.5435 -0.2768 1.2203 C 0 0 0 0 0 0 1.9250 -0.7887 0.7766 C 0 0 0 0 0 0 2.3880 1.2558 -0.5351 C 0 0 0 0 0 0 4.2660 -0.1037 0.3659 C 0 0 0 0 0 0 5.2355 1.0563 0.5077 C 0 0 0 0 0 0 5.7569 1.6962 -0.6393 C 0 0 0 0 0 0 6.6447 2.7816 -0.5013 C 0 0 0 0 0 0 7.0201 3.2298 0.7784 C 0 0 0 0 0 0 6.5093 2.5902 1.9230 C 0 0 0 0 0 0 5.6200 1.5051 1.7911 C 0 0 0 0 0 0 7.8696 4.2729 0.9087 F 0 0 0 0 0 0 -10.6107 4.1667 2.5970 C 0 0 0 0 0 0 -10.3382 4.8190 -2.8391 H 0 0 0 0 0 0 -10.1237 3.0965 -3.1809 H 0 0 0 0 0 0 -11.5805 3.6559 -2.3617 H 0 0 0 0 0 0 -11.5249 4.3290 0.0279 H 0 0 0 0 0 0 -8.0787 3.2589 2.3532 H 0 0 0 0 0 0 -7.9746 2.9395 -1.9652 H 0 0 0 0 0 0 -6.0622 2.5685 -0.7374 H 0 0 0 0 0 0 -4.3260 0.6354 0.4261 H 0 0 0 0 0 0 -3.7181 1.6507 1.7173 H 0 0 0 0 0 0 0.5814 0.0739 2.2531 H 0 0 0 0 0 0 -0.1828 -1.0919 1.1998 H 0 0 0 0 0 0 2.3155 -1.4643 1.5398 H 0 0 0 0 0 0 1.8296 -1.3737 -0.1407 H 0 0 0 0 0 0 2.9419 2.1956 -0.4895 H 0 0 0 0 0 0 2.5819 0.8184 -1.5162 H 0 0 0 0 0 0 4.5258 -0.8496 1.1197 H 0 0 0 0 0 0 4.3933 -0.5900 -0.6035 H 0 0 0 0 0 0 5.4898 1.3668 -1.6339 H 0 0 0 0 0 0 7.0474 3.2757 -1.3746 H 0 0 0 0 0 0 6.8115 2.9377 2.9012 H 0 0 0 0 0 0 5.2527 1.0244 2.6870 H 0 0 0 0 0 0 -10.4291 5.2080 2.8636 H 0 0 0 0 0 0 -11.6853 4.0246 2.4778 H 0 0 0 0 0 0 -10.2798 3.5374 3.4239 H 0 0 0 0 0 0 2.8606 0.3426 0.5467 N 0 3 2 0 0 0 2.8615 0.8886 1.3978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 57 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 57 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02713009 > 57_S_23_24_22_58 > -3.6861 > 8.37376e-05 > 1 > 57_S_23_24_22_58 $$$$ ZINC02718930 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.0365 -6.7252 -9.7779 C 0 0 0 0 0 0 0.2538 -6.2406 -9.4396 O 0 0 0 0 0 0 0.3700 -4.9400 -8.9935 C 0 0 0 0 0 0 -0.7368 -4.0807 -8.7874 C 0 0 0 0 0 0 -0.5462 -2.7668 -8.3255 C 0 0 0 0 0 0 0.7517 -2.2816 -8.0605 C 0 0 0 0 0 0 1.8547 -3.1369 -8.2660 C 0 0 0 0 0 0 1.6752 -4.4633 -8.7329 C 0 0 0 0 0 0 2.7170 -5.3427 -8.9466 O 0 0 0 0 0 0 4.0462 -4.8564 -8.8469 C 0 0 0 0 0 0 0.9892 -0.8610 -7.5263 C 0 0 2 0 0 0 2.0089 -0.6060 -7.8167 H 0 0 0 0 0 0 0.9403 -0.7267 -5.9696 C 0 0 1 0 0 0 1.8294 -1.2415 -5.6030 H 0 0 0 0 0 0 1.0690 0.7439 -5.5239 C 0 0 0 0 0 0 1.6773 1.0978 -4.3789 C 0 0 0 0 0 0 0.5328 1.7034 -6.3829 N 0 0 0 0 0 0 -0.0100 1.4074 -7.6273 C 0 0 0 0 0 0 0.1791 0.1846 -8.1335 N 0 0 0 0 0 0 -0.3042 0.1656 -9.4014 N 0 0 0 0 0 0 -0.8182 1.3869 -9.4780 C 0 0 0 0 0 0 -0.6568 2.2415 -8.4276 N 0 0 0 0 0 0 -1.6256 1.9102 -10.9509 S 0 0 0 0 0 0 -2.1817 3.6058 -10.6175 C 0 0 0 0 0 0 -2.9288 4.1627 -11.8175 C 0 0 0 0 0 0 -4.1356 3.5606 -12.2356 C 0 0 0 0 0 0 -4.8382 4.0710 -13.3448 C 0 0 0 0 0 0 -4.3382 5.1886 -14.0404 C 0 0 0 0 0 0 -3.1360 5.7939 -13.6251 C 0 0 0 0 0 0 -2.4320 5.2848 -12.5170 C 0 0 0 0 0 0 -1.2811 5.8839 -12.1285 F 0 0 0 0 0 0 -0.2728 -1.4382 -5.3345 C 0 0 0 0 0 0 -1.4175 -1.1037 -5.6177 O 0 0 0 0 0 0 -0.0554 -2.4114 -4.4550 N 0 0 0 0 0 0 -1.6973 -6.7382 -8.9102 H 0 0 0 0 0 0 -1.4908 -6.1306 -10.5717 H 0 0 0 0 0 0 -0.9510 -7.7490 -10.1416 H 0 0 0 0 0 0 -1.7485 -4.4044 -8.9742 H 0 0 0 0 0 0 -1.4059 -2.1296 -8.1695 H 0 0 0 0 0 0 2.8412 -2.7566 -8.0546 H 0 0 0 0 0 0 4.2186 -4.0213 -9.5274 H 0 0 0 0 0 0 4.2822 -4.5498 -7.8273 H 0 0 0 0 0 0 4.7398 -5.6516 -9.1199 H 0 0 0 0 0 0 1.7664 2.1321 -4.0781 H 0 0 0 0 0 0 2.0946 0.3559 -3.7130 H 0 0 0 0 0 0 0.4542 2.6647 -6.0864 H 0 0 0 0 0 0 -2.8375 3.6065 -9.7466 H 0 0 0 0 0 0 -1.3174 4.2220 -10.3688 H 0 0 0 0 0 0 -4.5193 2.6991 -11.7078 H 0 0 0 0 0 0 -5.7589 3.6026 -13.6627 H 0 0 0 0 0 0 -4.8745 5.5809 -14.8922 H 0 0 0 0 0 0 -2.7482 6.6513 -14.1547 H 0 0 0 0 0 0 0.8764 -2.7132 -4.2254 H 0 0 0 0 0 0 -0.8651 -2.8637 -4.0603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC02718930 > 11_S_19_6_13_12 > 13_S_32_15_11_14 > 11.459 > 7.65506e-05 > 1 > 11_S_19_6_13_12 > 13_S_32_15_11_14 $$$$ ZINC02718931 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.8978 -2.3371 -6.0050 C 0 0 0 0 0 0 2.8430 -1.2842 -5.6876 C 0 0 0 0 0 0 2.1941 -0.4966 -6.5957 C 0 0 0 0 0 0 1.0951 0.4828 -6.1537 C 0 0 1 0 0 0 0.1784 0.1927 -6.6696 H 0 0 0 0 0 0 0.8294 0.3438 -4.7287 N 0 0 0 0 0 0 1.4836 -0.4305 -3.8575 C 0 0 0 0 0 0 1.0353 -0.3618 -2.6139 N 0 0 0 0 0 0 0.0324 0.5364 -2.8391 C 0 0 0 0 0 0 -0.1629 0.9915 -4.0714 N 0 0 0 0 0 0 -1.0073 1.0757 -1.5266 S 0 0 0 0 0 0 -0.3732 0.2524 -0.0379 C 0 0 0 0 0 0 -1.1853 0.6602 1.1797 C 0 0 0 0 0 0 -2.5601 0.3448 1.2467 C 0 0 0 0 0 0 -3.3208 0.7155 2.3729 C 0 0 0 0 0 0 -2.7094 1.4017 3.4398 C 0 0 0 0 0 0 -1.3377 1.7157 3.3785 C 0 0 0 0 0 0 -0.5758 1.3466 2.2533 C 0 0 0 0 0 0 0.7434 1.6511 2.2149 F 0 0 0 0 0 0 2.5270 -1.2122 -4.3321 N 0 0 0 0 0 0 1.4286 1.9322 -6.5063 C 0 0 0 0 0 0 2.4481 2.6227 -5.8199 C 0 0 0 0 0 0 2.7586 3.9506 -6.1627 C 0 0 0 0 0 0 2.0606 4.6086 -7.2056 C 0 0 0 0 0 0 1.0443 3.9177 -7.9055 C 0 0 0 0 0 0 0.7342 2.5820 -7.5467 C 0 0 0 0 0 0 0.4052 4.6026 -8.9187 O 0 0 0 0 0 0 -0.6137 3.9359 -9.6480 C 0 0 0 0 0 0 2.3192 5.9068 -7.5951 O 0 0 0 0 0 0 3.2710 6.6582 -6.8581 C 0 0 0 0 0 0 2.4386 -0.5889 -8.0347 C 0 0 0 0 0 0 1.5757 -0.7576 -8.8876 O 0 0 0 0 0 0 3.7083 -0.4155 -8.3887 N 0 0 0 0 0 0 4.8307 -1.8715 -6.3229 H 0 0 0 0 0 0 4.1225 -2.9637 -5.1409 H 0 0 0 0 0 0 3.5540 -2.9980 -6.8024 H 0 0 0 0 0 0 -0.4294 -0.8282 -0.1696 H 0 0 0 0 0 0 0.6797 0.5063 0.0871 H 0 0 0 0 0 0 -3.0346 -0.1763 0.4274 H 0 0 0 0 0 0 -4.3738 0.4758 2.4160 H 0 0 0 0 0 0 -3.2912 1.6884 4.3038 H 0 0 0 0 0 0 -0.8638 2.2415 4.1939 H 0 0 0 0 0 0 2.9841 -1.8115 -3.6604 H 0 0 0 0 0 0 2.9934 2.1384 -5.0230 H 0 0 0 0 0 0 3.5410 4.4449 -5.6089 H 0 0 0 0 0 0 -0.0331 2.0300 -8.0672 H 0 0 0 0 0 0 -1.4426 3.6460 -9.0009 H 0 0 0 0 0 0 -1.0099 4.6093 -10.4079 H 0 0 0 0 0 0 -0.2263 3.0538 -10.1596 H 0 0 0 0 0 0 4.2675 6.2210 -6.9327 H 0 0 0 0 0 0 3.3235 7.6677 -7.2654 H 0 0 0 0 0 0 2.9877 6.7411 -5.8080 H 0 0 0 0 0 0 4.4081 -0.2360 -7.6883 H 0 0 0 0 0 0 3.9290 -0.4294 -9.3714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 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 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02718931 > 4_S_6_3_21_5 > 9.62108 > 6.66016e-05 > 1 > 4_S_6_3_21_5 $$$$ ZINC02726819 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0859 -3.2585 -1.6091 C 0 0 0 0 0 0 1.6203 -3.3931 -0.2637 N 0 0 0 0 0 0 1.7993 -2.4522 0.6900 C 0 0 0 0 0 0 2.3552 -2.9429 1.8024 N 0 0 0 0 0 0 2.5225 -4.2897 1.5808 N 0 0 0 0 0 0 2.0675 -4.5063 0.3468 C 0 0 0 0 0 0 2.0408 -6.0776 -0.4540 S 0 0 0 0 0 0 2.8442 -7.0795 0.8458 C 0 0 0 0 0 0 3.0124 -8.5584 0.4986 C 0 0 0 0 0 0 3.7517 -9.2741 1.1735 O 0 0 0 0 0 0 2.3279 -9.0389 -0.5456 N 0 0 0 0 0 0 2.4361 -10.3741 -0.9173 N 0 0 0 0 0 0 1.8593 -10.8941 -2.0653 C 0 0 0 0 0 0 1.1359 -10.1626 -2.9345 C 0 0 0 0 0 0 2.1475 -12.3219 -2.3008 C 0 0 0 0 0 0 2.1257 -13.2455 -1.2322 C 0 0 0 0 0 0 2.3891 -14.6117 -1.4528 C 0 0 0 0 0 0 2.6776 -15.0847 -2.7561 C 0 0 0 0 0 0 2.6915 -14.1640 -3.8212 C 0 0 0 0 0 0 2.4268 -12.7989 -3.5996 C 0 0 0 0 0 0 2.9474 -16.4000 -3.0640 O 0 0 0 0 0 0 2.9487 -17.3479 -2.0068 C 0 0 0 0 0 0 1.4731 -1.0384 0.5516 C 0 0 0 0 0 0 2.5199 -0.0916 0.5613 C 0 0 0 0 0 0 2.2392 1.2822 0.4265 C 0 0 0 0 0 0 0.9071 1.7159 0.2864 C 0 0 0 0 0 0 -0.1417 0.7758 0.2871 C 0 0 0 0 0 0 0.1348 -0.5991 0.4225 C 0 0 0 0 0 0 -1.4096 -1.9055 0.4382 Br 0 0 0 0 0 0 1.7493 -3.7504 -2.3208 H 0 0 0 0 0 0 0.1019 -3.7255 -1.6582 H 0 0 0 0 0 0 0.9960 -2.2090 -1.8879 H 0 0 0 0 0 0 3.8300 -6.6648 1.0594 H 0 0 0 0 0 0 2.2625 -7.0123 1.7656 H 0 0 0 0 0 0 1.7286 -8.4555 -1.1112 H 0 0 0 0 0 0 3.0821 -10.9263 -0.3610 H 0 0 0 0 0 0 0.7170 -10.6117 -3.8234 H 0 0 0 0 0 0 0.9391 -9.1124 -2.7867 H 0 0 0 0 0 0 1.8922 -12.9117 -0.2317 H 0 0 0 0 0 0 2.3592 -15.2766 -0.6037 H 0 0 0 0 0 0 2.9098 -14.5115 -4.8202 H 0 0 0 0 0 0 2.4532 -12.1159 -4.4356 H 0 0 0 0 0 0 3.1832 -18.3338 -2.4081 H 0 0 0 0 0 0 3.7049 -17.1087 -1.2578 H 0 0 0 0 0 0 1.9710 -17.4114 -1.5273 H 0 0 0 0 0 0 3.5416 -0.4252 0.6772 H 0 0 0 0 0 0 3.0455 2.0025 0.4357 H 0 0 0 0 0 0 0.6885 2.7696 0.1864 H 0 0 0 0 0 0 -1.1652 1.1072 0.1896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC02726819 > -5.16752 > 6.9544e-05 > 1 $$$$ ZINC02729210 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.6583 0.9400 -3.5197 C 0 0 0 0 0 0 5.5035 1.2982 -4.2413 C 0 0 0 0 0 0 4.5831 2.2110 -3.6909 C 0 0 0 0 0 0 4.8119 2.7698 -2.4160 C 0 0 0 0 0 0 5.9719 2.4095 -1.6976 C 0 0 0 0 0 0 6.8923 1.4966 -2.2477 C 0 0 0 0 0 0 3.8080 3.7439 -1.8153 C 0 0 0 0 0 0 2.8280 3.0894 -0.9314 N 0 0 0 0 0 0 3.1178 2.7396 0.3271 C 0 0 0 0 0 0 4.1334 3.0222 0.9628 O 0 0 0 0 0 0 1.9783 1.9245 0.8950 C 0 0 2 0 0 0 2.3339 0.9018 1.0312 H 0 0 0 0 0 0 1.0736 2.0045 -0.2497 N 0 0 0 0 0 0 1.6192 2.6135 -1.3370 C 0 0 0 0 0 0 0.9064 2.7214 -2.8494 S 0 0 0 0 0 0 -0.1422 1.2664 -0.2633 N 0 0 0 0 0 0 -1.3080 1.8389 0.0697 C 0 0 0 0 0 0 -1.3691 2.9171 0.6643 O 0 0 0 0 0 0 -2.5141 1.0578 -0.3330 C 0 0 0 0 0 0 -3.6675 1.8347 -0.9332 C 0 0 0 0 0 0 -3.7915 1.2639 0.4567 C 0 0 0 0 0 0 1.4104 2.5244 2.2025 C 0 0 0 0 0 0 0.5952 1.5168 3.0063 C 0 0 0 0 0 0 1.0670 0.4029 3.2206 O 0 0 0 0 0 0 -0.6227 1.9217 3.4033 N 0 0 0 0 0 0 -1.6096 1.2166 4.1447 C 0 0 0 0 0 0 -1.3299 0.0889 4.9547 C 0 0 0 0 0 0 -2.3659 -0.5523 5.6621 C 0 0 0 0 0 0 -3.6863 -0.0722 5.5729 C 0 0 0 0 0 0 -3.9690 1.0562 4.7816 C 0 0 0 0 0 0 -2.9335 1.7009 4.0784 C 0 0 0 0 0 0 -5.5842 1.6498 4.6697 Cl 0 0 0 0 0 0 7.3652 0.2408 -3.9426 H 0 0 0 0 0 0 5.3230 0.8741 -5.2185 H 0 0 0 0 0 0 3.7000 2.4794 -4.2534 H 0 0 0 0 0 0 6.1609 2.8313 -0.7203 H 0 0 0 0 0 0 7.7788 1.2248 -1.6931 H 0 0 0 0 0 0 3.3238 4.3099 -2.6122 H 0 0 0 0 0 0 4.3580 4.4959 -1.2462 H 0 0 0 0 0 0 -0.0756 0.4449 -0.8466 H 0 0 0 0 0 0 -2.3393 0.0628 -0.7387 H 0 0 0 0 0 0 -3.5667 2.9156 -1.0238 H 0 0 0 0 0 0 -4.2225 1.3558 -1.7372 H 0 0 0 0 0 0 -4.4302 0.3950 0.6016 H 0 0 0 0 0 0 -3.7900 1.9749 1.2798 H 0 0 0 0 0 0 2.2329 2.8266 2.8526 H 0 0 0 0 0 0 0.8414 3.4321 1.9989 H 0 0 0 0 0 0 -0.9196 2.8075 3.0158 H 0 0 0 0 0 0 -0.3270 -0.2999 5.0540 H 0 0 0 0 0 0 -2.1447 -1.4140 6.2751 H 0 0 0 0 0 0 -4.4815 -0.5648 6.1134 H 0 0 0 0 0 0 -3.1705 2.5681 3.4795 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 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 13 1 0 0 0 11 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 M END > ZINC02729210 > 11_R_13_9_22_12 > -18.9091 > 8.59904e-05 > 1 > 11_R_13_9_22_12 $$$$ ZINC02743542 3D Structure written by MMmdl. 54 59 0 0 1 0 999 V2000 -9.2945 3.9905 -2.7507 C 0 0 0 0 0 0 -8.5059 3.9353 -1.4781 C 0 0 0 0 0 0 -7.1010 3.7830 -1.3121 C 0 0 0 0 0 0 -6.9267 3.8045 0.0426 C 0 0 0 0 0 0 -8.1730 3.9581 0.6170 N 0 0 0 0 0 0 -9.1421 4.0290 -0.3216 N 0 0 0 0 0 0 -8.5313 4.0299 2.0197 C 0 0 0 0 0 0 -5.7169 3.6602 0.8416 C 0 0 0 0 0 0 -5.1229 4.6869 1.4596 N 0 0 0 0 0 0 -4.0334 4.1513 2.1101 N 0 0 0 0 0 0 -4.0621 2.8462 1.8326 C 0 0 0 0 0 0 -5.0967 2.4840 1.0528 N 0 0 0 0 0 0 -5.4710 1.1703 0.5610 C 0 0 0 0 0 0 -6.6588 0.6380 1.2879 C 0 0 0 0 0 0 -7.9718 0.4629 0.9496 C 0 0 0 0 0 0 -8.6155 -0.0601 2.1049 C 0 0 0 0 0 0 -7.6465 -0.1640 3.0621 C 0 0 0 0 0 0 -6.4478 0.2625 2.5798 O 0 0 0 0 0 0 -2.8643 1.7083 2.4424 S 0 0 0 0 0 0 -1.3956 2.2292 1.5841 C 0 0 0 0 0 0 -0.2441 2.5798 2.2076 C 0 0 0 0 0 0 0.8951 3.0085 1.3826 C 0 0 0 0 0 0 2.2028 3.4125 1.7746 C 0 0 0 0 0 0 2.9681 3.7374 0.7121 C 0 0 0 0 0 0 2.1465 3.5607 -0.8155 S 0 0 0 0 0 0 0.7002 3.0276 0.0250 C 0 0 0 0 0 0 -0.4619 2.6704 -0.5710 N 0 0 0 0 0 0 -0.5169 2.7006 -1.5758 H 0 0 0 0 0 0 -1.5480 2.2435 0.1077 C 0 0 0 0 0 0 -2.5482 1.8892 -0.5158 O 0 0 0 0 0 0 4.3412 4.1610 1.0422 C 0 0 0 0 0 0 4.3981 3.9267 2.5758 C 0 0 0 0 0 0 2.9576 3.5678 3.0478 C 0 0 0 0 0 0 -0.0859 2.5857 3.5825 N 0 0 0 0 0 0 -8.6473 3.8995 -3.6226 H 0 0 0 0 0 0 -10.0264 3.1838 -2.7917 H 0 0 0 0 0 0 -9.8343 4.9340 -2.8333 H 0 0 0 0 0 0 -6.3346 3.6775 -2.0646 H 0 0 0 0 0 0 -8.0397 4.8881 2.4787 H 0 0 0 0 0 0 -9.6105 4.1369 2.1342 H 0 0 0 0 0 0 -8.2103 3.1206 2.5281 H 0 0 0 0 0 0 -5.6783 1.2445 -0.5066 H 0 0 0 0 0 0 -4.6314 0.4829 0.6597 H 0 0 0 0 0 0 -8.4185 0.6976 -0.0066 H 0 0 0 0 0 0 -9.6571 -0.3224 2.2221 H 0 0 0 0 0 0 -7.6378 -0.5002 4.0893 H 0 0 0 0 0 0 4.4869 5.2123 0.7917 H 0 0 0 0 0 0 5.0840 3.5684 0.5071 H 0 0 0 0 0 0 4.8058 4.7859 3.1093 H 0 0 0 0 0 0 5.0579 3.0824 2.7796 H 0 0 0 0 0 0 2.5348 4.3710 3.6517 H 0 0 0 0 0 0 2.9464 2.6519 3.6397 H 0 0 0 0 0 0 0.6850 3.0835 3.9999 H 0 0 0 0 0 0 -0.8992 2.4765 4.1729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 33 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC02743542 > 10.4039 > 6.72337e-05 > 1 $$$$ ZINC02743542 3D Structure written by MMmdl. 54 59 0 0 1 0 999 V2000 -10.2765 4.1776 -0.1183 C 0 0 0 0 0 0 -8.7808 4.0883 -0.1321 C 0 0 0 0 0 0 -7.9478 3.2830 -0.9584 C 0 0 0 0 0 0 -6.6812 3.6009 -0.5560 C 0 0 0 0 0 0 -6.7914 4.5396 0.4511 N 0 0 0 0 0 0 -8.0841 4.8251 0.7175 N 0 0 0 0 0 0 -5.7452 5.1914 1.2148 C 0 0 0 0 0 0 -5.3888 3.0844 -0.9882 C 0 0 0 0 0 0 -4.4860 3.8289 -1.6353 N 0 0 0 0 0 0 -3.3836 3.0221 -1.8014 N 0 0 0 0 0 0 -3.7058 1.8646 -1.2250 C 0 0 0 0 0 0 -4.9556 1.8343 -0.7310 N 0 0 0 0 0 0 -5.6482 0.7558 -0.0481 C 0 0 0 0 0 0 -5.5038 0.8466 1.4336 C 0 0 0 0 0 0 -6.1454 1.5696 2.4009 C 0 0 0 0 0 0 -5.5418 1.2077 3.6367 C 0 0 0 0 0 0 -4.5792 0.2879 3.3319 C 0 0 0 0 0 0 -4.5384 0.0630 1.9900 O 0 0 0 0 0 0 -2.5998 0.5052 -1.0940 S 0 0 0 0 0 0 -1.1427 1.3889 -0.6116 C 0 0 0 0 0 0 -1.0197 1.9238 0.6921 C 0 0 0 0 0 0 0.1442 2.6598 1.0240 C 0 0 0 0 0 0 0.5855 3.3314 2.2289 C 0 0 0 0 0 0 1.7973 3.9090 2.0716 C 0 0 0 0 0 0 2.5226 3.7266 0.5082 S 0 0 0 0 0 0 1.1171 2.7931 -0.0267 C 0 0 0 0 0 0 1.0208 2.2859 -1.2907 N 0 0 0 0 0 0 -1.1094 0.6915 -2.8852 H 0 0 0 0 0 0 -0.1122 1.6070 -1.5542 C 0 0 0 0 0 0 -0.2568 1.0924 -2.8057 O 0 0 0 0 0 0 2.2889 4.6161 3.2703 C 0 0 0 0 0 0 1.0813 4.5217 4.2398 C 0 0 0 0 0 0 0.0436 3.5586 3.5962 C 0 0 0 0 0 0 -1.9978 1.7425 1.6039 N 0 0 0 0 0 0 -10.7199 3.5308 -0.8750 H 0 0 0 0 0 0 -10.6764 3.8810 0.8514 H 0 0 0 0 0 0 -10.6073 5.1972 -0.3164 H 0 0 0 0 0 0 -8.2325 2.5851 -1.7306 H 0 0 0 0 0 0 -5.1525 5.8248 0.5541 H 0 0 0 0 0 0 -6.1749 5.8084 2.0048 H 0 0 0 0 0 0 -5.0948 4.4414 1.6657 H 0 0 0 0 0 0 -6.7026 0.7810 -0.3218 H 0 0 0 0 0 0 -5.2680 -0.2006 -0.4079 H 0 0 0 0 0 0 -6.9523 2.2723 2.2421 H 0 0 0 0 0 0 -5.7854 1.5710 4.6249 H 0 0 0 0 0 0 -3.8675 -0.2766 3.9181 H 0 0 0 0 0 0 2.5554 5.6495 3.0455 H 0 0 0 0 0 0 3.1667 4.1120 3.6757 H 0 0 0 0 0 0 0.6310 5.5105 4.3368 H 0 0 0 0 0 0 1.3766 4.2065 5.2411 H 0 0 0 0 0 0 -0.9531 4.0013 3.5715 H 0 0 0 0 0 0 -0.0142 2.6215 4.1511 H 0 0 0 0 0 0 -1.8096 1.9895 2.5641 H 0 0 0 0 0 0 -2.6868 1.0120 1.4676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 33 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC02743542 > 7.67251 > 9.4412e-05 > 1 $$$$ ZINC02754989 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.0747 1.0704 -6.3335 C 0 0 0 0 0 0 2.8265 2.0731 -5.8404 C 0 0 0 0 0 0 3.3568 2.0440 -4.4645 C 0 0 0 0 0 0 3.3674 3.2162 -3.6760 C 0 0 0 0 0 0 3.8685 3.1878 -2.3612 C 0 0 0 0 0 0 4.3549 1.9853 -1.8170 C 0 0 0 0 0 0 4.3353 0.8004 -2.5832 C 0 0 0 0 0 0 3.8420 0.8408 -3.9044 C 0 0 0 0 0 0 4.7878 -0.3672 -2.0917 N 0 0 0 0 0 0 4.8178 -0.9332 -0.4638 S 0 0 0 0 0 0 5.7788 -0.0784 0.2484 O 0 0 0 0 0 0 5.0191 -2.3839 -0.5840 O 0 0 0 0 0 0 3.1553 -0.6146 0.1245 C 0 0 0 0 0 0 2.1021 -1.4466 -0.3022 C 0 0 0 0 0 0 0.7888 -1.1935 0.1433 C 0 0 0 0 0 0 0.5367 -0.1114 1.0116 C 0 0 0 0 0 0 1.5946 0.7178 1.4377 C 0 0 0 0 0 0 2.9087 0.4662 0.9941 C 0 0 0 0 0 0 3.2114 3.1809 -6.5786 N 0 0 0 0 0 0 2.8628 3.3718 -7.9118 N 0 0 0 0 0 0 3.3670 4.3939 -8.6118 C 0 0 0 0 0 0 4.1713 5.1875 -8.1228 O 0 0 0 0 0 0 2.9198 4.4448 -10.0345 C 0 0 0 0 0 0 1.6329 4.1434 -10.4176 C 0 0 0 0 0 0 1.4007 4.3205 -12.1327 S 0 0 0 0 0 0 3.0559 4.8178 -12.3341 C 0 0 0 0 0 0 3.7364 4.8518 -11.1417 C 0 0 0 0 0 0 5.1764 5.2940 -11.0706 C 0 0 0 0 0 0 5.8558 5.3426 -12.4558 C 0 0 0 0 0 0 4.9425 5.9544 -13.5361 C 0 0 0 0 0 0 3.6241 5.1720 -13.6686 C 0 0 0 0 0 0 1.7016 1.0666 -7.3455 H 0 0 0 0 0 0 1.8108 0.2209 -5.7203 H 0 0 0 0 0 0 2.9840 4.1451 -4.0739 H 0 0 0 0 0 0 3.8822 4.0907 -1.7684 H 0 0 0 0 0 0 4.7524 1.9904 -0.8128 H 0 0 0 0 0 0 3.8384 -0.0576 -4.5036 H 0 0 0 0 0 0 4.9374 -1.1084 -2.7555 H 0 0 0 0 0 0 2.3119 -2.2729 -0.9658 H 0 0 0 0 0 0 -0.0235 -1.8292 -0.1791 H 0 0 0 0 0 0 -0.4705 0.0819 1.3536 H 0 0 0 0 0 0 1.3991 1.5451 2.1050 H 0 0 0 0 0 0 3.7279 1.0934 1.3150 H 0 0 0 0 0 0 3.8861 3.8462 -6.2110 H 0 0 0 0 0 0 2.2594 2.6809 -8.3270 H 0 0 0 0 0 0 0.7963 3.8557 -9.7987 H 0 0 0 0 0 0 5.7496 4.6427 -10.4100 H 0 0 0 0 0 0 5.2187 6.2865 -10.6201 H 0 0 0 0 0 0 6.1097 4.3259 -12.7584 H 0 0 0 0 0 0 6.7983 5.8870 -12.3911 H 0 0 0 0 0 0 5.4528 6.0010 -14.4985 H 0 0 0 0 0 0 4.7179 6.9844 -13.2554 H 0 0 0 0 0 0 3.8018 4.2531 -14.2282 H 0 0 0 0 0 0 2.9018 5.7502 -14.2458 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02754989 > -6.81871 > 0.000114872 > 1 $$$$ ZINC02761050 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.6369 -0.0353 1.5838 C 0 0 0 0 0 0 1.5696 0.2207 0.1539 N 0 0 0 0 0 0 1.9894 1.2931 -0.5473 C 0 0 0 0 0 0 1.7527 1.2091 -1.8561 N 0 0 0 0 0 0 1.1547 -0.0172 -2.0384 N 0 0 0 0 0 0 1.0712 -0.5628 -0.8224 C 0 0 0 0 0 0 0.3853 -2.1516 -0.4809 S 0 0 0 0 0 0 -0.1028 -2.6281 -2.1768 C 0 0 0 0 0 0 -0.7672 -4.0002 -2.2923 C 0 0 0 0 0 0 -1.1694 -4.4043 -3.3825 O 0 0 0 0 0 0 -0.8916 -4.7337 -1.1803 N 0 0 0 0 0 0 -1.4864 -5.9902 -1.2150 N 0 0 0 0 0 0 -1.6378 -6.7923 -0.0959 C 0 0 0 0 0 0 -1.2266 -6.4569 1.1449 C 0 0 0 0 0 0 -1.3873 -7.3493 2.3639 C 0 0 0 0 0 0 -2.3353 -8.5342 2.1115 C 0 0 0 0 0 0 -2.0890 -9.1572 0.7317 C 0 0 0 0 0 0 -2.3124 -8.1246 -0.3862 C 0 0 0 0 0 0 2.6237 2.4842 0.0960 C 0 0 0 0 0 0 1.6391 3.4040 0.6461 N 0 0 0 0 0 0 1.8679 4.5099 1.3745 C 0 0 0 0 0 0 3.1668 4.8628 1.8054 C 0 0 0 0 0 0 3.3666 6.0295 2.5689 C 0 0 0 0 0 0 2.2733 6.8482 2.9055 C 0 0 0 0 0 0 0.9786 6.5016 2.4784 C 0 0 0 0 0 0 0.7765 5.3356 1.7148 C 0 0 0 0 0 0 2.5622 8.5185 4.0013 Br 0 0 0 0 0 0 2.5081 -0.6524 1.8038 H 0 0 0 0 0 0 1.7081 0.8995 2.1397 H 0 0 0 0 0 0 0.7382 -0.5570 1.9135 H 0 0 0 0 0 0 -0.7927 -1.8833 -2.5748 H 0 0 0 0 0 0 0.7781 -2.6235 -2.8195 H 0 0 0 0 0 0 -0.5662 -4.4044 -0.2831 H 0 0 0 0 0 0 -1.8078 -6.2865 -2.1317 H 0 0 0 0 0 0 -0.7300 -5.5165 1.3281 H 0 0 0 0 0 0 -0.3981 -7.7149 2.6415 H 0 0 0 0 0 0 -1.7514 -6.7541 3.2018 H 0 0 0 0 0 0 -2.2154 -9.2826 2.8957 H 0 0 0 0 0 0 -3.3696 -8.1917 2.1690 H 0 0 0 0 0 0 -1.0666 -9.5345 0.6819 H 0 0 0 0 0 0 -2.7434 -10.0165 0.5809 H 0 0 0 0 0 0 -3.3821 -7.9379 -0.4907 H 0 0 0 0 0 0 -1.9685 -8.5265 -1.3404 H 0 0 0 0 0 0 3.3071 2.1453 0.8750 H 0 0 0 0 0 0 3.2248 3.0047 -0.6513 H 0 0 0 0 0 0 0.7138 3.2883 0.2534 H 0 0 0 0 0 0 4.0233 4.2541 1.5593 H 0 0 0 0 0 0 4.3589 6.3000 2.8975 H 0 0 0 0 0 0 0.1418 7.1327 2.7381 H 0 0 0 0 0 0 -0.2249 5.0853 1.3961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC02761050 > -22.8095 > 0.000101224 > 1 $$$$ ZINC02762820 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.2841 -7.6864 -0.9447 C 0 0 0 0 0 0 1.2913 -6.5886 -0.8753 C 0 0 0 0 0 0 2.6436 -6.6707 -1.0902 C 0 0 0 0 0 0 3.3120 -5.4199 -0.9375 C 0 0 0 0 0 0 2.4662 -4.3902 -0.6172 C 0 0 0 0 0 0 0.8158 -4.9583 -0.4735 S 0 0 0 0 0 0 2.7654 -2.9641 -0.3616 C 0 0 0 0 0 0 3.9301 -2.6215 -0.1698 O 0 0 0 0 0 0 1.7229 -2.1158 -0.4230 N 0 0 0 0 0 0 1.6808 -0.7093 -0.2204 C 0 0 0 0 0 0 0.5217 -0.0304 -0.6501 C 0 0 0 0 0 0 0.3972 1.3606 -0.4699 C 0 0 0 0 0 0 1.4288 2.1034 0.1438 C 0 0 0 0 0 0 2.5814 1.4197 0.5893 C 0 0 0 0 0 0 2.7090 0.0284 0.4126 C 0 0 0 0 0 0 1.2965 3.5592 0.3413 C 0 0 0 0 0 0 0.1262 4.1254 0.6930 C 0 0 0 0 0 0 2.4516 4.2804 0.0834 N 0 0 0 0 0 0 2.5136 5.6710 0.1508 N 0 0 0 0 0 0 3.5728 6.3495 -0.3012 C 0 0 0 0 0 0 4.5504 5.7907 -0.7988 O 0 0 0 0 0 0 3.4490 7.8407 -0.1394 C 0 0 0 0 0 0 4.4592 8.7675 -0.5341 C 0 0 0 0 0 0 3.9806 10.0069 -0.2280 C 0 0 0 0 0 0 2.7307 9.7982 0.3269 N 0 0 0 0 0 0 2.4047 8.4854 0.3822 N 0 0 0 0 0 0 1.7882 10.7791 0.8263 C 0 0 0 0 0 0 4.5787 11.3631 -0.4041 C 0 0 0 0 0 0 6.2610 8.4001 -1.3804 Br 0 0 0 0 0 0 -0.2204 -7.8093 0.0139 H 0 0 0 0 0 0 -0.4725 -7.4704 -1.6993 H 0 0 0 0 0 0 0.7526 -8.6369 -1.2014 H 0 0 0 0 0 0 3.1759 -7.5758 -1.3461 H 0 0 0 0 0 0 4.3794 -5.3074 -1.0639 H 0 0 0 0 0 0 0.8497 -2.5484 -0.6759 H 0 0 0 0 0 0 -0.2827 -0.5681 -1.1299 H 0 0 0 0 0 0 -0.4941 1.8599 -0.8198 H 0 0 0 0 0 0 3.3754 1.9572 1.0870 H 0 0 0 0 0 0 3.6032 -0.4506 0.7819 H 0 0 0 0 0 0 0.0104 5.1910 0.8158 H 0 0 0 0 0 0 -0.7513 3.5211 0.8716 H 0 0 0 0 0 0 3.2662 3.8264 -0.3201 H 0 0 0 0 0 0 1.7287 6.1571 0.5607 H 0 0 0 0 0 0 2.2449 11.3478 1.6364 H 0 0 0 0 0 0 1.5076 11.4607 0.0232 H 0 0 0 0 0 0 0.8887 10.2906 1.2034 H 0 0 0 0 0 0 4.6868 11.8667 0.5563 H 0 0 0 0 0 0 5.5666 11.2972 -0.8603 H 0 0 0 0 0 0 3.9537 11.9818 -1.0477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02762820 > 18.7994 > 9.17295e-05 > 1 $$$$ ZINC02773856 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 15.7861 5.6186 -3.4365 C 0 0 0 0 0 0 14.8341 5.6581 -4.6351 C 0 0 0 0 0 0 13.5207 5.3575 -4.1967 O 0 0 0 0 0 0 12.5126 5.3390 -5.0897 C 0 0 0 0 0 0 12.6643 5.5663 -6.2912 O 0 0 0 0 0 0 11.1930 5.0121 -4.4740 C 0 0 0 0 0 0 10.0403 4.9704 -5.2894 C 0 0 0 0 0 0 8.7798 4.6673 -4.7384 C 0 0 0 0 0 0 8.6430 4.4033 -3.3565 C 0 0 0 0 0 0 9.7969 4.4393 -2.5400 C 0 0 0 0 0 0 11.0573 4.7426 -3.0915 C 0 0 0 0 0 0 7.3602 4.0754 -2.8264 N 0 0 0 0 0 0 6.8676 4.3147 -1.5864 C 0 0 0 0 0 0 7.4524 4.8760 -0.6591 O 0 0 0 0 0 0 5.5062 3.7956 -1.5878 C 0 0 0 0 0 0 4.6799 3.9786 -0.5328 C 0 0 0 0 0 0 3.2445 3.6837 -0.4295 C 0 0 0 0 0 0 2.7593 2.9944 0.7016 C 0 0 0 0 0 0 1.3784 2.7052 0.8351 C 0 0 0 0 0 0 0.4931 3.1234 -0.1778 C 0 0 0 0 0 0 0.9661 3.8251 -1.3055 C 0 0 0 0 0 0 2.3382 4.1083 -1.4242 C 0 0 0 0 0 0 -0.3039 4.4267 -2.7583 Br 0 0 0 0 0 0 -0.8302 2.8310 -0.0332 O 0 0 0 0 0 0 0.8203 2.0298 1.9019 O 0 0 0 0 0 0 1.6830 1.6039 2.9471 C 0 0 0 0 0 0 5.3070 3.1510 -2.8679 C 0 0 0 0 0 0 4.3070 2.3399 -3.2534 C 0 0 0 0 0 0 6.4210 3.4172 -3.6120 N 0 0 0 0 0 0 6.7635 2.7271 -4.2652 H 0 0 0 0 0 0 16.8064 5.8470 -3.7443 H 0 0 0 0 0 0 15.4938 6.3472 -2.6800 H 0 0 0 0 0 0 15.7896 4.6327 -2.9711 H 0 0 0 0 0 0 15.1477 4.9349 -5.3894 H 0 0 0 0 0 0 14.8531 6.6457 -5.0986 H 0 0 0 0 0 0 10.1188 5.1774 -6.3478 H 0 0 0 0 0 0 7.9161 4.6577 -5.3871 H 0 0 0 0 0 0 9.7309 4.2317 -1.4817 H 0 0 0 0 0 0 11.9163 4.7649 -2.4363 H 0 0 0 0 0 0 5.0825 4.5109 0.3191 H 0 0 0 0 0 0 3.4698 2.6902 1.4552 H 0 0 0 0 0 0 2.6917 4.6516 -2.2883 H 0 0 0 0 0 0 -0.9524 2.3692 0.7843 H 0 0 0 0 0 0 2.4323 0.8992 2.5837 H 0 0 0 0 0 0 2.1820 2.4495 3.4223 H 0 0 0 0 0 0 1.0974 1.0951 3.7129 H 0 0 0 0 0 0 3.4823 2.0907 -2.6045 H 0 0 0 0 0 0 4.3026 1.8860 -4.2337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC02773856 > 48.5993 > 7.45448e-05 > 1 $$$$ ZINC02776030 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.9837 0.5617 1.9665 C 0 0 0 0 0 0 -2.2345 1.6211 1.0554 O 0 0 0 0 0 0 -1.1914 2.0822 0.2785 C 0 0 0 0 0 0 0.1172 1.5367 0.3135 C 0 0 0 0 0 0 1.1450 2.0657 -0.4933 C 0 0 0 0 0 0 0.8587 3.1374 -1.3631 C 0 0 0 0 0 0 -0.4330 3.6892 -1.4082 C 0 0 0 0 0 0 -1.4571 3.1635 -0.5944 C 0 0 0 0 0 0 -2.7052 3.7277 -0.6464 O 0 0 0 0 0 0 -3.6351 2.9756 -1.4085 C 0 0 0 0 0 0 -4.8890 3.7352 -1.5180 C 0 0 0 0 0 0 -5.9214 4.3815 -1.6039 C 0 0 0 0 0 0 -0.8120 5.2315 -2.6580 Br 0 0 0 0 0 0 2.4860 1.4685 -0.4388 C 0 0 0 0 0 0 3.6815 2.0893 -0.3176 C 0 0 0 0 0 0 4.0282 3.4724 -0.0718 C 0 0 0 0 0 0 3.2367 4.4751 0.3460 C 0 0 0 0 0 0 5.3827 3.5640 -0.2226 N 0 0 0 0 0 0 5.9070 4.2044 0.3565 H 0 0 0 0 0 0 5.9168 2.2953 -0.4168 N 0 0 0 0 0 0 4.9351 1.3618 -0.4655 C 0 0 0 0 0 0 5.0816 0.1493 -0.6252 O 0 0 0 0 0 0 7.3268 2.1151 -0.5321 C 0 0 0 0 0 0 7.9642 0.9362 -0.0810 C 0 0 0 0 0 0 9.3619 0.7915 -0.1839 C 0 0 0 0 0 0 10.1548 1.8252 -0.7362 C 0 0 0 0 0 0 9.5171 3.0046 -1.1813 C 0 0 0 0 0 0 8.1197 3.1498 -1.0786 C 0 0 0 0 0 0 11.6370 1.7037 -0.8621 C 0 0 0 0 0 0 12.3543 2.5905 -1.3284 O 0 0 0 0 0 0 12.1100 0.5276 -0.4124 O 0 0 0 0 0 0 13.5020 0.2718 -0.4745 C 0 0 0 0 0 0 -2.9003 0.3312 2.5093 H 0 0 0 0 0 0 -1.6720 -0.3455 1.4473 H 0 0 0 0 0 0 -1.2267 0.8380 2.7016 H 0 0 0 0 0 0 0.3604 0.7105 0.9640 H 0 0 0 0 0 0 1.6308 3.5451 -1.9992 H 0 0 0 0 0 0 -3.2577 2.7899 -2.4153 H 0 0 0 0 0 0 -3.8542 2.0159 -0.9395 H 0 0 0 0 0 0 -6.8171 4.9562 -1.6741 H 0 0 0 0 0 0 2.5024 0.4037 -0.6311 H 0 0 0 0 0 0 2.1823 4.3403 0.5305 H 0 0 0 0 0 0 3.6363 5.4609 0.5345 H 0 0 0 0 0 0 7.3903 0.1299 0.3525 H 0 0 0 0 0 0 9.8135 -0.1251 0.1676 H 0 0 0 0 0 0 10.1019 3.8064 -1.6109 H 0 0 0 0 0 0 7.6621 4.0586 -1.4413 H 0 0 0 0 0 0 13.8579 0.3077 -1.5051 H 0 0 0 0 0 0 14.0583 1.0048 0.1114 H 0 0 0 0 0 0 13.7164 -0.7188 -0.0740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 3 0 0 0 12 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02776030 > 58.9945 > 5.01302e-05 > 1 $$$$ ZINC02777497 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.4105 -6.3253 -7.8052 C 0 0 0 0 0 0 -6.8866 -5.8383 -6.4701 C 0 0 0 0 0 0 -5.6217 -5.2233 -6.3879 C 0 0 0 0 0 0 -5.1313 -4.7702 -5.1481 C 0 0 0 0 0 0 -5.9066 -4.9220 -3.9732 C 0 0 0 0 0 0 -7.1666 -5.5518 -4.0618 C 0 0 0 0 0 0 -7.6563 -6.0045 -5.3020 C 0 0 0 0 0 0 -5.4732 -4.5106 -2.6831 N 0 0 0 0 0 0 -4.5251 -3.6197 -2.3482 C 0 0 0 0 0 0 -3.8598 -2.9684 -3.1536 O 0 0 0 0 0 0 -4.3061 -3.4251 -0.8441 C 0 0 0 0 0 0 -3.4046 -2.2918 -0.5888 N 0 0 0 0 0 0 -3.8571 -1.0393 -0.3811 C 0 0 0 0 0 0 -5.0537 -0.7474 -0.4112 O 0 0 0 0 0 0 -2.7745 -0.0943 -0.0920 C 0 0 0 0 0 0 -2.9872 1.2301 0.0685 C 0 0 0 0 0 0 -2.0041 2.2765 0.4089 C 0 0 0 0 0 0 -0.9354 2.0324 1.3036 C 0 0 0 0 0 0 0.0130 3.0420 1.6002 C 0 0 0 0 0 0 -0.1246 4.3026 0.9912 C 0 0 0 0 0 0 -1.1814 4.5612 0.1023 C 0 0 0 0 0 0 -2.1175 3.5528 -0.1906 C 0 0 0 0 0 0 -3.6131 3.9573 -1.4906 Br 0 0 0 0 0 0 0.7884 5.2699 1.2809 O 0 0 0 0 0 0 1.0812 2.8864 2.4590 O 0 0 0 0 0 0 1.2817 1.6123 3.0543 C 0 0 0 0 0 0 -1.2465 -0.9767 -0.0503 S 0 0 0 0 0 0 -2.0952 -2.4461 -0.3964 C 0 0 0 0 0 0 -1.5077 -3.5269 -0.4269 O 0 0 0 0 0 0 -7.0891 -7.3516 -7.9837 H 0 0 0 0 0 0 -8.5001 -6.2960 -7.8313 H 0 0 0 0 0 0 -7.0387 -5.7020 -8.6190 H 0 0 0 0 0 0 -5.0172 -5.0966 -7.2743 H 0 0 0 0 0 0 -4.1525 -4.3154 -5.1230 H 0 0 0 0 0 0 -7.7753 -5.6882 -3.1802 H 0 0 0 0 0 0 -8.6255 -6.4793 -5.3519 H 0 0 0 0 0 0 -5.9828 -4.9062 -1.9107 H 0 0 0 0 0 0 -3.9030 -4.3495 -0.4272 H 0 0 0 0 0 0 -5.2697 -3.2701 -0.3560 H 0 0 0 0 0 0 -4.0089 1.5797 -0.0095 H 0 0 0 0 0 0 -0.8658 1.0676 1.7775 H 0 0 0 0 0 0 -1.2744 5.5324 -0.3604 H 0 0 0 0 0 0 1.4247 4.9230 1.8924 H 0 0 0 0 0 0 2.1760 1.6422 3.6768 H 0 0 0 0 0 0 0.4438 1.3360 3.6958 H 0 0 0 0 0 0 1.4312 0.8378 2.3005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02777497 > -32.6845 > 9.40845e-05 > 1 $$$$ ZINC02795576 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.8456 7.3028 -0.3618 C 0 0 0 0 0 0 6.2079 6.0121 -0.5514 N 0 0 0 0 0 0 4.9749 5.5296 -0.1289 C 0 0 0 0 0 0 4.8589 4.2546 -0.6133 C 0 0 0 0 0 0 6.0748 4.0126 -1.3138 C 0 0 0 0 0 0 6.8734 5.0733 -1.2677 N 0 0 0 0 0 0 3.7534 3.3781 -0.4411 N 0 0 0 0 0 0 3.6193 2.1294 -0.9081 C 0 0 0 0 0 0 4.5020 1.5146 -1.5028 O 0 0 0 0 0 0 2.3080 1.4746 -0.5811 C 0 0 0 0 0 0 1.1043 2.2137 -0.5713 C 0 0 0 0 0 0 -0.1198 1.5788 -0.2870 C 0 0 0 0 0 0 -0.1671 0.1896 -0.0087 C 0 0 0 0 0 0 1.0388 -0.5504 -0.0177 C 0 0 0 0 0 0 2.2616 0.0904 -0.3164 C 0 0 0 0 0 0 1.0106 -2.0451 0.2646 C 0 0 0 0 0 0 2.2975 -2.5703 0.5666 O 0 0 0 0 0 0 2.4164 -3.9168 0.8361 C 0 0 0 0 0 0 1.3321 -4.8308 0.8118 C 0 0 0 0 0 0 1.5408 -6.1945 1.0986 C 0 0 0 0 0 0 2.8306 -6.6617 1.4126 C 0 0 0 0 0 0 3.9118 -5.7612 1.4396 C 0 0 0 0 0 0 3.7052 -4.3983 1.1534 C 0 0 0 0 0 0 5.2776 -3.1296 1.2045 Br 0 0 0 0 0 0 -1.3343 -0.4932 0.2674 O 0 0 0 0 0 0 -2.5547 0.2327 0.2841 C 0 0 0 0 0 0 3.9464 6.2372 0.6897 C 0 0 0 0 0 0 2.7939 5.8196 0.7750 O 0 0 0 0 0 0 4.3126 7.3096 1.3834 N 0 0 0 0 0 0 6.1494 8.1040 -0.6103 H 0 0 0 0 0 0 7.1790 7.4031 0.6709 H 0 0 0 0 0 0 7.7154 7.3934 -1.0150 H 0 0 0 0 0 0 6.4055 3.1321 -1.8465 H 0 0 0 0 0 0 2.9689 3.7494 0.0781 H 0 0 0 0 0 0 1.1053 3.2710 -0.7960 H 0 0 0 0 0 0 -1.0127 2.1842 -0.2961 H 0 0 0 0 0 0 3.1799 -0.4812 -0.3405 H 0 0 0 0 0 0 0.3414 -2.2285 1.1067 H 0 0 0 0 0 0 0.5968 -2.5419 -0.6141 H 0 0 0 0 0 0 0.3292 -4.5107 0.5751 H 0 0 0 0 0 0 0.7081 -6.8830 1.0768 H 0 0 0 0 0 0 2.9915 -7.7074 1.6321 H 0 0 0 0 0 0 4.9051 -6.1099 1.6797 H 0 0 0 0 0 0 -3.3735 -0.4468 0.5204 H 0 0 0 0 0 0 -2.5445 1.0130 1.0462 H 0 0 0 0 0 0 -2.7673 0.6780 -0.6888 H 0 0 0 0 0 0 5.2668 7.6265 1.3628 H 0 0 0 0 0 0 3.6152 7.7605 1.9535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02795576 > 21.0931 > 6.18241e-05 > 1 $$$$ ZINC02796455 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.1309 0.1170 -0.3757 C 0 0 0 0 0 0 -0.8400 1.4771 -0.3510 C 0 0 0 0 0 0 -1.0700 1.9381 1.0039 N 0 0 0 0 0 0 -0.4929 3.0127 1.6516 C 0 0 0 0 0 0 -1.0376 3.0324 2.9050 C 0 0 0 0 0 0 -1.9468 1.9335 2.9453 C 0 0 0 0 0 0 -1.9600 1.2804 1.7874 N 0 0 0 0 0 0 -2.7744 1.5846 4.1521 C 0 0 0 0 0 0 -2.7562 2.2326 5.1971 O 0 0 0 0 0 0 -3.5289 0.5081 3.9842 N 0 0 0 0 0 0 -0.7682 3.9383 3.9665 N 0 0 0 0 0 0 0.0104 5.0290 3.9415 C 0 0 0 0 0 0 0.6802 5.3761 2.9697 O 0 0 0 0 0 0 0.0759 5.7877 5.2363 C 0 0 0 0 0 0 -1.0506 5.8903 6.0827 C 0 0 0 0 0 0 -0.9763 6.6230 7.2827 C 0 0 0 0 0 0 0.2254 7.2729 7.6605 C 0 0 0 0 0 0 1.3524 7.1734 6.8114 C 0 0 0 0 0 0 1.2682 6.4447 5.6041 C 0 0 0 0 0 0 2.6471 7.8743 7.1949 C 0 0 0 0 0 0 3.7480 7.4820 6.3840 O 0 0 0 0 0 0 4.9817 8.0475 6.6242 C 0 0 0 0 0 0 5.2299 9.0150 7.6311 C 0 0 0 0 0 0 6.5235 9.5441 7.8099 C 0 0 0 0 0 0 7.5826 9.1154 6.9883 C 0 0 0 0 0 0 7.3449 8.1555 5.9870 C 0 0 0 0 0 0 6.0530 7.6255 5.8069 C 0 0 0 0 0 0 5.7443 6.2465 4.3619 Br 0 0 0 0 0 0 0.3620 8.0113 8.8185 O 0 0 0 0 0 0 -0.7544 8.1141 9.6901 C 0 0 0 0 0 0 -0.7307 -0.6478 0.1185 H 0 0 0 0 0 0 0.0485 -0.2106 -1.3995 H 0 0 0 0 0 0 0.8315 0.1672 0.1343 H 0 0 0 0 0 0 -0.2451 2.2227 -0.8799 H 0 0 0 0 0 0 -1.8009 1.4154 -0.8634 H 0 0 0 0 0 0 0.2399 3.6487 1.1746 H 0 0 0 0 0 0 -3.4544 0.0660 3.0775 H 0 0 0 0 0 0 -4.1240 0.1755 4.7215 H 0 0 0 0 0 0 -1.2395 3.7426 4.8408 H 0 0 0 0 0 0 -1.9860 5.4189 5.8162 H 0 0 0 0 0 0 -1.8634 6.6743 7.8947 H 0 0 0 0 0 0 2.1268 6.3816 4.9489 H 0 0 0 0 0 0 2.4823 8.9495 7.1102 H 0 0 0 0 0 0 2.8663 7.6445 8.2389 H 0 0 0 0 0 0 4.4438 9.3684 8.2804 H 0 0 0 0 0 0 6.7023 10.2812 8.5798 H 0 0 0 0 0 0 8.5749 9.5210 7.1247 H 0 0 0 0 0 0 8.1511 7.8201 5.3518 H 0 0 0 0 0 0 -1.5984 8.6025 9.2013 H 0 0 0 0 0 0 -1.0647 7.1352 10.0582 H 0 0 0 0 0 0 -0.4807 8.7186 10.5547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02796455 > 8.59597 > 5.48475e-05 > 1 $$$$ ZINC02800497 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.4254 5.4183 -0.6215 C 0 0 0 0 0 0 7.0394 5.1246 -0.3310 N 0 0 0 0 0 0 6.3329 3.9674 -0.5939 C 0 0 0 0 0 0 5.0671 4.1879 -0.1274 C 0 0 0 0 0 0 5.0806 5.5103 0.4086 C 0 0 0 0 0 0 6.2814 6.0670 0.2792 N 0 0 0 0 0 0 3.8776 6.1666 1.0295 C 0 0 0 0 0 0 2.7749 5.6276 1.1051 O 0 0 0 0 0 0 4.1172 7.3858 1.4902 N 0 0 0 0 0 0 3.9552 3.3029 -0.1503 N 0 0 0 0 0 0 3.8781 2.0906 -0.7169 C 0 0 0 0 0 0 4.8228 1.5240 -1.2645 O 0 0 0 0 0 0 2.5459 1.4112 -0.5753 C 0 0 0 0 0 0 1.3412 2.1489 -0.6016 C 0 0 0 0 0 0 0.1008 1.4926 -0.4880 C 0 0 0 0 0 0 0.0377 0.0833 -0.3501 C 0 0 0 0 0 0 1.2436 -0.6559 -0.3275 C 0 0 0 0 0 0 2.4844 0.0078 -0.4515 C 0 0 0 0 0 0 1.1947 -2.1705 -0.1921 C 0 0 0 0 0 0 2.4713 -2.7429 0.0649 O 0 0 0 0 0 0 2.5675 -4.1106 0.2046 C 0 0 0 0 0 0 1.4675 -4.9997 0.0975 C 0 0 0 0 0 0 1.6531 -6.3877 0.2532 C 0 0 0 0 0 0 2.9352 -6.9044 0.5173 C 0 0 0 0 0 0 4.0319 -6.0291 0.6255 C 0 0 0 0 0 0 3.8485 -4.6419 0.4703 C 0 0 0 0 0 0 5.4430 -3.4108 0.6338 Br 0 0 0 0 0 0 -1.1445 -0.6207 -0.2412 O 0 0 0 0 0 0 -2.3657 0.1040 -0.2504 C 0 0 0 0 0 0 8.9582 5.6311 0.3056 H 0 0 0 0 0 0 8.8952 4.5662 -1.1134 H 0 0 0 0 0 0 8.4877 6.2862 -1.2783 H 0 0 0 0 0 0 6.7839 3.1107 -1.0753 H 0 0 0 0 0 0 5.0650 7.7163 1.3654 H 0 0 0 0 0 0 3.3908 7.9231 1.9284 H 0 0 0 0 0 0 3.1150 3.6421 0.3011 H 0 0 0 0 0 0 1.3542 3.2231 -0.7204 H 0 0 0 0 0 0 -0.7915 2.0985 -0.5155 H 0 0 0 0 0 0 3.4050 -0.5604 -0.4485 H 0 0 0 0 0 0 0.5147 -2.4211 0.6237 H 0 0 0 0 0 0 0.7808 -2.5750 -1.1170 H 0 0 0 0 0 0 0.4698 -4.6414 -0.1042 H 0 0 0 0 0 0 0.8085 -7.0567 0.1694 H 0 0 0 0 0 0 3.0783 -7.9688 0.6366 H 0 0 0 0 0 0 5.0194 -6.4160 0.8281 H 0 0 0 0 0 0 -3.1976 -0.5927 -0.1483 H 0 0 0 0 0 0 -2.4199 0.8054 0.5833 H 0 0 0 0 0 0 -2.5021 0.6438 -1.1885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02800497 > 7.44355 > 0.000108725 > 1 $$$$ ZINC02827884 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.6246 0.2768 0.0023 C 0 0 0 0 0 0 3.6415 1.4520 -0.0593 C 0 0 0 0 0 0 2.2116 1.0462 0.3247 C 0 0 0 0 0 0 1.2328 2.2264 0.2606 C 0 0 0 0 0 0 -0.1118 1.7934 0.6370 N 0 0 1 0 0 0 -1.3627 2.9581 0.7736 S 0 0 0 0 0 0 -2.5580 2.2360 1.2284 O 0 0 0 0 0 0 -0.8221 4.0975 1.5288 O 0 0 0 0 0 0 -1.6208 3.4518 -0.9287 C 0 0 0 0 0 0 -1.1171 4.6833 -1.3878 C 0 0 0 0 0 0 -1.3084 5.0580 -2.7327 C 0 0 0 0 0 0 -1.9913 4.2004 -3.6239 C 0 0 0 0 0 0 -2.5077 2.9701 -3.1451 C 0 0 0 0 0 0 -2.3193 2.5960 -1.7997 C 0 0 0 0 0 0 -2.1598 4.6459 -4.9617 N 0 0 0 0 0 0 -2.3623 3.9176 -6.0730 C 0 0 0 0 0 0 -2.4265 2.6909 -6.1072 O 0 0 0 0 0 0 -2.4942 4.7395 -7.3214 C 0 0 0 0 0 0 -3.4457 5.7863 -7.3597 C 0 0 0 0 0 0 -3.6107 6.5655 -8.5209 C 0 0 0 0 0 0 -2.8257 6.3034 -9.6580 C 0 0 0 0 0 0 -1.8778 5.2637 -9.6306 C 0 0 0 0 0 0 -1.7056 4.4791 -8.4723 C 0 0 0 0 0 0 -0.1908 2.9589 -8.5280 I 0 0 0 0 0 0 4.6750 -0.1443 1.0071 H 0 0 0 0 0 0 4.3321 -0.5212 -0.6810 H 0 0 0 0 0 0 5.6304 0.5958 -0.2729 H 0 0 0 0 0 0 3.6467 1.8717 -1.0661 H 0 0 0 0 0 0 3.9877 2.2442 0.6062 H 0 0 0 0 0 0 2.2125 0.6309 1.3341 H 0 0 0 0 0 0 1.8727 0.2489 -0.3382 H 0 0 0 0 0 0 1.2087 2.6512 -0.7438 H 0 0 0 0 0 0 1.5518 3.0204 0.9386 H 0 0 0 0 0 0 -0.4427 0.9529 0.1681 H 0 0 0 0 0 0 -0.5878 5.3322 -0.7047 H 0 0 0 0 0 0 -0.9160 6.0059 -3.0719 H 0 0 0 0 0 0 -3.0586 2.3010 -3.7905 H 0 0 0 0 0 0 -2.7134 1.6610 -1.4288 H 0 0 0 0 0 0 -2.0394 5.6321 -5.1269 H 0 0 0 0 0 0 -4.0713 5.9844 -6.5007 H 0 0 0 0 0 0 -4.3454 7.3581 -8.5430 H 0 0 0 0 0 0 -2.9513 6.8967 -10.5524 H 0 0 0 0 0 0 -1.2728 5.0650 -10.5034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 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 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 M END > ZINC02827884 > 3.5276 > 0.000141122 > 1 > 5_S_6_4_34 $$$$ ZINC02833617 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.8893 1.3639 0.5238 C 0 0 0 0 0 0 3.5512 2.0854 0.7244 C 0 0 0 0 0 0 2.3458 1.2032 0.3705 C 0 0 0 0 0 0 1.0103 1.9321 0.5721 C 0 0 0 0 0 0 -0.1057 1.0579 0.2123 N 0 0 2 0 0 0 -1.6754 1.7407 0.1613 S 0 0 0 0 0 0 -2.6066 0.6264 -0.0575 O 0 0 0 0 0 0 -1.7983 2.6165 1.3351 O 0 0 0 0 0 0 -1.6172 2.7492 -1.3177 C 0 0 0 0 0 0 -1.6983 4.1510 -1.2256 C 0 0 0 0 0 0 -1.6322 4.9326 -2.3964 C 0 0 0 0 0 0 -1.4765 4.3132 -3.6622 C 0 0 0 0 0 0 -1.4086 2.9039 -3.7391 C 0 0 0 0 0 0 -1.4722 2.1223 -2.5684 C 0 0 0 0 0 0 -1.4221 5.0369 -4.8832 N 0 0 0 0 0 0 -1.1075 6.3271 -5.0893 C 0 0 0 0 0 0 -0.6957 7.0960 -4.2233 O 0 0 0 0 0 0 -1.1811 6.7662 -6.5229 C 0 0 0 0 0 0 -0.2536 7.7107 -7.0162 C 0 0 0 0 0 0 -0.3175 8.1431 -8.3557 C 0 0 0 0 0 0 -1.3178 7.6409 -9.2097 C 0 0 0 0 0 0 -2.2575 6.7139 -8.7216 C 0 0 0 0 0 0 -2.1941 6.2809 -7.3834 C 0 0 0 0 0 0 -3.7897 5.9625 -10.0112 I 0 0 0 0 0 0 5.7249 2.0151 0.7823 H 0 0 0 0 0 0 4.9576 0.4742 1.1506 H 0 0 0 0 0 0 5.0205 1.0540 -0.5136 H 0 0 0 0 0 0 3.5359 2.9892 0.1135 H 0 0 0 0 0 0 3.4728 2.4145 1.7616 H 0 0 0 0 0 0 2.3677 0.2997 0.9815 H 0 0 0 0 0 0 2.4286 0.8772 -0.6676 H 0 0 0 0 0 0 0.9757 2.8336 -0.0414 H 0 0 0 0 0 0 0.8943 2.2492 1.6102 H 0 0 0 0 0 0 -0.1437 0.2241 0.7959 H 0 0 0 0 0 0 -1.8125 4.6205 -0.2592 H 0 0 0 0 0 0 -1.7095 6.0059 -2.2989 H 0 0 0 0 0 0 -1.2983 2.4081 -4.6927 H 0 0 0 0 0 0 -1.4120 1.0444 -2.6144 H 0 0 0 0 0 0 -1.5976 4.5116 -5.7238 H 0 0 0 0 0 0 0.5116 8.1058 -6.3613 H 0 0 0 0 0 0 0.3982 8.8633 -8.7256 H 0 0 0 0 0 0 -1.3711 7.9723 -10.2365 H 0 0 0 0 0 0 -2.9405 5.5865 -7.0264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 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 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 M END > ZINC02833617 > -6.4258 > 0.000132122 > 1 > 5_R_6_4_34 $$$$ ZINC02841999 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -3.1731 2.6676 -2.5645 C 0 0 0 0 0 0 -1.7813 3.2105 -2.9323 C 0 0 0 0 0 0 -1.8891 4.6409 -3.4780 C 0 0 0 0 0 0 -0.8121 3.1579 -1.7388 C 0 0 0 0 0 0 -0.5725 1.7750 -1.3330 N 0 0 1 0 0 0 0.3999 1.4624 0.0422 S 0 0 0 0 0 0 0.5342 0.0024 0.1348 O 0 0 0 0 0 0 1.5787 2.3358 -0.0482 O 0 0 0 0 0 0 -0.6429 2.0175 1.3885 C 0 0 0 0 0 0 -0.4384 3.2898 1.9563 C 0 0 0 0 0 0 -1.2715 3.7266 3.0056 C 0 0 0 0 0 0 -2.3038 2.8907 3.4839 C 0 0 0 0 0 0 -2.4999 1.6150 2.9119 C 0 0 0 0 0 0 -1.6684 1.1768 1.8619 C 0 0 0 0 0 0 -3.1917 3.3571 4.6221 C 0 0 0 0 0 0 -2.6137 2.9682 5.9949 C 0 0 0 0 0 0 -3.4830 3.4193 7.1714 C 0 0 0 0 0 0 -4.5207 4.0448 6.9652 O 0 0 0 0 0 0 -3.0171 3.0953 8.3904 N 0 0 0 0 0 0 -3.5783 3.3593 9.6702 C 0 0 0 0 0 0 -2.7194 3.2520 10.7859 C 0 0 0 0 0 0 -3.2052 3.4817 12.0878 C 0 0 0 0 0 0 -4.5577 3.8132 12.2874 C 0 0 0 0 0 0 -5.4249 3.9110 11.1843 C 0 0 0 0 0 0 -4.9417 3.6818 9.8813 C 0 0 0 0 0 0 -5.2944 4.1612 14.2654 I 0 0 0 0 0 0 -3.6164 3.2324 -1.7435 H 0 0 0 0 0 0 -3.8539 2.7309 -3.4140 H 0 0 0 0 0 0 -3.1335 1.6202 -2.2661 H 0 0 0 0 0 0 -1.3730 2.5887 -3.7315 H 0 0 0 0 0 0 -0.9130 5.0197 -3.7836 H 0 0 0 0 0 0 -2.5411 4.6822 -4.3511 H 0 0 0 0 0 0 -2.2911 5.3248 -2.7298 H 0 0 0 0 0 0 -1.2086 3.7259 -0.8962 H 0 0 0 0 0 0 0.1465 3.6097 -2.0012 H 0 0 0 0 0 0 -1.3981 1.1812 -1.3416 H 0 0 0 0 0 0 0.3556 3.9207 1.5831 H 0 0 0 0 0 0 -1.1132 4.7027 3.4422 H 0 0 0 0 0 0 -3.2846 0.9679 3.2781 H 0 0 0 0 0 0 -1.8045 0.2001 1.4204 H 0 0 0 0 0 0 -3.3176 4.4394 4.5590 H 0 0 0 0 0 0 -4.1888 2.9307 4.4984 H 0 0 0 0 0 0 -2.4951 1.8855 6.0469 H 0 0 0 0 0 0 -1.6212 3.4052 6.1093 H 0 0 0 0 0 0 -2.1195 2.6387 8.3980 H 0 0 0 0 0 0 -1.6773 2.9994 10.6560 H 0 0 0 0 0 0 -2.5416 3.4041 12.9364 H 0 0 0 0 0 0 -6.4646 4.1601 11.3373 H 0 0 0 0 0 0 -5.6403 3.7532 9.0613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 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 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC02841999 > -19.1845 > 6.6691e-05 > 1 > 5_S_6_4_36 $$$$ ZINC02846514 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.8885 3.2444 -3.2102 C 0 0 0 0 0 0 -1.1320 3.1070 -1.7020 C 0 0 0 0 0 0 -2.5842 3.4253 -1.3163 C 0 0 0 0 0 0 -0.7818 1.7489 -1.2788 N 0 0 1 0 0 0 0.2441 1.4836 0.0748 S 0 0 0 0 0 0 0.4330 0.0299 0.1741 O 0 0 0 0 0 0 1.3905 2.3952 -0.0526 O 0 0 0 0 0 0 -0.7789 2.0098 1.4468 C 0 0 0 0 0 0 -0.6258 3.3049 1.9780 C 0 0 0 0 0 0 -1.4459 3.7216 3.0455 C 0 0 0 0 0 0 -2.4138 2.8429 3.5785 C 0 0 0 0 0 0 -2.5583 1.5446 3.0432 C 0 0 0 0 0 0 -1.7397 1.1264 1.9750 C 0 0 0 0 0 0 -3.2876 3.2885 4.7358 C 0 0 0 0 0 0 -2.6430 2.9665 6.0963 C 0 0 0 0 0 0 -3.4961 3.3985 7.2916 C 0 0 0 0 0 0 -4.5714 3.9645 7.1073 O 0 0 0 0 0 0 -2.9744 3.1271 8.5007 N 0 0 0 0 0 0 -3.5067 3.3908 9.7929 C 0 0 0 0 0 0 -2.6075 3.3539 10.8810 C 0 0 0 0 0 0 -3.0620 3.5878 12.1934 C 0 0 0 0 0 0 -4.4228 3.8530 12.4314 C 0 0 0 0 0 0 -5.3295 3.8803 11.3564 C 0 0 0 0 0 0 -4.8776 3.6468 10.0429 C 0 0 0 0 0 0 -5.1121 4.2075 14.4253 I 0 0 0 0 0 0 -1.5121 2.5580 -3.7838 H 0 0 0 0 0 0 -1.1047 4.2567 -3.5532 H 0 0 0 0 0 0 0.1528 3.0322 -3.4573 H 0 0 0 0 0 0 -0.4727 3.8129 -1.1929 H 0 0 0 0 0 0 -2.8487 4.4420 -1.6097 H 0 0 0 0 0 0 -3.2878 2.7505 -1.8049 H 0 0 0 0 0 0 -2.7413 3.3510 -0.2399 H 0 0 0 0 0 0 -1.5357 1.0667 -1.3178 H 0 0 0 0 0 0 0.1183 3.9687 1.5617 H 0 0 0 0 0 0 -1.3272 4.7155 3.4536 H 0 0 0 0 0 0 -3.2935 0.8651 3.4509 H 0 0 0 0 0 0 -1.8376 0.1338 1.5597 H 0 0 0 0 0 0 -3.4753 4.3604 4.6520 H 0 0 0 0 0 0 -4.2630 2.8052 4.6570 H 0 0 0 0 0 0 -2.4626 1.8935 6.1690 H 0 0 0 0 0 0 -1.6731 3.4599 6.1658 H 0 0 0 0 0 0 -2.0541 2.7181 8.4877 H 0 0 0 0 0 0 -1.5583 3.1530 10.7213 H 0 0 0 0 0 0 -2.3679 3.5643 13.0205 H 0 0 0 0 0 0 -6.3753 4.0784 11.5391 H 0 0 0 0 0 0 -5.6054 3.6629 9.2456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02846514 > -12.6346 > 5.79646e-05 > 1 > 4_S_5_2_33 $$$$ ZINC02851387 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -6.0266 2.8731 13.7801 C 0 0 0 0 0 0 -5.5517 4.1160 13.0202 C 0 0 0 0 0 0 -5.4137 3.8523 11.5332 C 0 0 0 0 0 0 -6.5011 4.0834 10.6667 C 0 0 0 0 0 0 -6.3760 3.8333 9.2858 C 0 0 0 0 0 0 -5.1561 3.3454 8.7554 C 0 0 0 0 0 0 -4.0739 3.1147 9.6302 C 0 0 0 0 0 0 -4.1994 3.3650 11.0093 C 0 0 0 0 0 0 -2.3258 2.4169 8.8930 Br 0 0 0 0 0 0 -4.9446 3.0727 7.4225 O 0 0 0 0 0 0 -6.0050 3.2999 6.4974 C 0 0 0 0 0 0 -5.5291 2.9319 5.0895 C 0 0 0 0 0 0 -6.2632 3.1483 4.1277 O 0 0 0 0 0 0 -4.2996 2.3932 5.0130 N 0 0 0 0 0 0 -3.5589 1.9532 3.8847 C 0 0 0 0 0 0 -4.1375 1.6969 2.6162 C 0 0 0 0 0 0 -3.3348 1.2524 1.5469 C 0 0 0 0 0 0 -1.9553 1.0566 1.7424 C 0 0 0 0 0 0 -1.3714 1.2949 3.0005 C 0 0 0 0 0 0 -2.1749 1.7385 4.0696 C 0 0 0 0 0 0 -0.9369 0.5293 0.3654 S 0 0 0 0 0 0 -1.5237 -0.7102 -0.1610 O 0 0 0 0 0 0 0.4790 0.5906 0.7559 O 0 0 0 0 0 0 -1.2295 1.7419 -0.8327 N 0 0 2 0 0 0 -0.6180 3.0831 -0.8786 C 0 0 0 0 0 0 0.8298 2.9650 -1.3882 C 0 0 0 0 0 0 -1.4371 3.9220 -1.8748 C 0 0 0 0 0 0 -0.6544 3.7672 0.5009 C 0 0 0 0 0 0 -6.9996 2.5385 13.4189 H 0 0 0 0 0 0 -5.3246 2.0470 13.6624 H 0 0 0 0 0 0 -6.1206 3.0803 14.8463 H 0 0 0 0 0 0 -4.5927 4.4510 13.4181 H 0 0 0 0 0 0 -6.2507 4.9384 13.1788 H 0 0 0 0 0 0 -7.4386 4.4520 11.0590 H 0 0 0 0 0 0 -7.2316 4.0229 8.6561 H 0 0 0 0 0 0 -3.3581 3.1776 11.6600 H 0 0 0 0 0 0 -6.3054 4.3488 6.5031 H 0 0 0 0 0 0 -6.8729 2.6867 6.7440 H 0 0 0 0 0 0 -3.8344 2.3483 5.9103 H 0 0 0 0 0 0 -5.1949 1.8257 2.4401 H 0 0 0 0 0 0 -3.7704 1.0534 0.5794 H 0 0 0 0 0 0 -0.3108 1.1393 3.1360 H 0 0 0 0 0 0 -1.7148 1.9183 5.0312 H 0 0 0 0 0 0 -2.1425 1.6455 -1.2711 H 0 0 0 0 0 0 0.8744 2.4492 -2.3482 H 0 0 0 0 0 0 1.2849 3.9468 -1.5225 H 0 0 0 0 0 0 1.4644 2.4132 -0.6949 H 0 0 0 0 0 0 -2.4748 4.0281 -1.5557 H 0 0 0 0 0 0 -1.0263 4.9275 -1.9771 H 0 0 0 0 0 0 -1.4402 3.4731 -2.8692 H 0 0 0 0 0 0 -0.0367 3.2423 1.2300 H 0 0 0 0 0 0 -0.2685 4.7856 0.4421 H 0 0 0 0 0 0 -1.6682 3.8295 0.8980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02851387 > -0.610197 > 7.2249e-05 > 1 > 24_S_21_25_44 $$$$ ZINC02851738 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1154 -2.0759 1.0608 C 0 0 0 0 0 0 -0.0271 -0.6741 1.0333 C 0 0 0 0 0 0 -0.0913 -0.0050 -0.2039 C 0 0 0 0 0 0 -0.0193 -0.7233 -1.4130 C 0 0 0 0 0 0 0.1244 -2.1247 -1.3835 C 0 0 0 0 0 0 0.1937 -2.8026 -0.1471 C 0 0 0 0 0 0 0.3377 -4.3124 -0.1166 C 0 0 0 0 0 0 -1.0304 -5.0184 -0.1142 C 0 0 0 0 0 0 -0.9275 -6.5454 -0.0868 C 0 0 0 0 0 0 0.1740 -7.0874 -0.0379 O 0 0 0 0 0 0 -2.0976 -7.2027 -0.1189 N 0 0 0 0 0 0 -2.3681 -8.5977 -0.1071 C 0 0 0 0 0 0 -1.3847 -9.6173 -0.0625 C 0 0 0 0 0 0 -1.7723 -10.9719 -0.0551 C 0 0 0 0 0 0 -3.1355 -11.3187 -0.0921 C 0 0 0 0 0 0 -4.1157 -10.3110 -0.1367 C 0 0 0 0 0 0 -3.7308 -8.9579 -0.1441 C 0 0 0 0 0 0 -4.6755 -7.9867 -0.1873 F 0 0 0 0 0 0 -3.6836 -13.2616 -0.0812 Br 0 0 0 0 0 0 -0.2421 1.7787 -0.2366 S 0 0 0 0 0 0 -0.6674 2.2045 -1.5778 O 0 0 0 0 0 0 -0.9737 2.2008 0.9656 O 0 0 0 0 0 0 1.3820 2.2934 -0.0215 N 0 0 2 0 0 0 2.3810 2.0578 -1.0647 C 0 0 0 0 0 0 3.3280 0.9127 -0.6547 C 0 0 0 0 0 0 4.4234 0.6963 -1.7107 C 0 0 0 0 0 0 5.2051 1.9928 -1.9793 C 0 0 0 0 0 0 4.2612 3.1370 -2.3844 C 0 0 0 0 0 0 3.1627 3.3561 -1.3317 C 0 0 0 0 0 0 0.1615 -2.5898 2.0106 H 0 0 0 0 0 0 -0.0914 -0.1071 1.9508 H 0 0 0 0 0 0 -0.0718 -0.1933 -2.3532 H 0 0 0 0 0 0 0.1792 -2.6753 -2.3120 H 0 0 0 0 0 0 0.9264 -4.6344 -0.9774 H 0 0 0 0 0 0 0.9121 -4.6005 0.7656 H 0 0 0 0 0 0 -1.6069 -4.6944 0.7529 H 0 0 0 0 0 0 -1.5937 -4.7240 -1.0004 H 0 0 0 0 0 0 -2.9274 -6.6282 -0.1563 H 0 0 0 0 0 0 -0.3294 -9.3939 -0.0336 H 0 0 0 0 0 0 -1.0220 -11.7486 -0.0210 H 0 0 0 0 0 0 -5.1619 -10.5755 -0.1652 H 0 0 0 0 0 0 1.7017 2.1366 0.9313 H 0 0 0 0 0 0 1.8660 1.7789 -1.9864 H 0 0 0 0 0 0 3.7960 1.1391 0.3044 H 0 0 0 0 0 0 2.7727 -0.0155 -0.5167 H 0 0 0 0 0 0 3.9710 0.3428 -2.6384 H 0 0 0 0 0 0 5.1059 -0.0888 -1.3831 H 0 0 0 0 0 0 5.9452 1.8261 -2.7631 H 0 0 0 0 0 0 5.7631 2.2772 -1.0858 H 0 0 0 0 0 0 3.8017 2.9099 -3.3474 H 0 0 0 0 0 0 4.8290 4.0575 -2.5248 H 0 0 0 0 0 0 2.4803 4.1378 -1.6696 H 0 0 0 0 0 0 3.6135 3.7195 -0.4072 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02851738 > -19.6056 > 6.27033e-05 > 1 > 23_S_20_24_42 $$$$ ZINC02854607 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.6295 -5.2226 8.2948 C 0 0 0 0 0 0 8.2377 -4.8310 7.0728 C 0 0 0 0 0 0 8.6109 -3.5066 6.4369 C 0 0 0 0 0 0 9.3798 -3.6788 5.2088 N 0 0 0 0 0 0 10.6279 -4.1799 5.0479 C 0 0 0 0 0 0 11.0055 -4.2297 3.7662 N 0 0 0 0 0 0 9.9584 -3.7188 3.0419 N 0 0 0 0 0 0 9.0215 -3.4036 3.9364 C 0 0 0 0 0 0 7.4487 -2.7180 3.5194 S 0 0 0 0 0 0 7.7010 -2.4669 1.7258 C 0 0 0 0 0 0 6.5196 -1.8293 0.9938 C 0 0 0 0 0 0 6.6731 -1.4547 -0.1654 O 0 0 0 0 0 0 5.3731 -1.7157 1.6875 N 0 0 0 0 0 0 4.1162 -1.1756 1.2994 C 0 0 0 0 0 0 3.7401 -0.9466 -0.0563 C 0 0 0 0 0 0 2.4679 -0.4209 -0.3776 C 0 0 0 0 0 0 1.5880 -0.1391 0.6774 C 0 0 0 0 0 0 1.9398 -0.3661 1.9904 C 0 0 0 0 0 0 3.1961 -0.8873 2.3376 C 0 0 0 0 0 0 0.9121 -0.0146 2.8043 O 0 0 0 0 0 0 -0.1076 0.4487 1.9558 C 0 0 0 0 0 0 0.3284 0.3621 0.6235 O 0 0 0 0 0 0 11.4942 -4.6729 6.1174 C 0 0 0 0 0 0 11.8123 -3.8281 7.2023 C 0 0 0 0 0 0 12.6060 -4.2985 8.2634 C 0 0 0 0 0 0 13.1001 -5.6149 8.2452 C 0 0 0 0 0 0 12.8073 -6.4585 7.1574 C 0 0 0 0 0 0 12.0150 -5.9919 6.0903 C 0 0 0 0 0 0 11.7728 -6.8390 5.0467 O 0 0 0 0 0 0 13.0233 -3.0825 9.8187 Br 0 0 0 0 0 0 9.2534 -4.5979 8.9182 H 0 0 0 0 0 0 8.3302 -6.1820 8.6925 H 0 0 0 0 0 0 7.6131 -5.4888 6.4836 H 0 0 0 0 0 0 9.1812 -2.8924 7.1323 H 0 0 0 0 0 0 7.6952 -2.9532 6.2326 H 0 0 0 0 0 0 7.9136 -3.4261 1.2523 H 0 0 0 0 0 0 8.5766 -1.8347 1.5728 H 0 0 0 0 0 0 5.4523 -2.0214 2.6465 H 0 0 0 0 0 0 4.4095 -1.1731 -0.8723 H 0 0 0 0 0 0 2.1797 -0.2438 -1.4030 H 0 0 0 0 0 0 3.4398 -1.0530 3.3762 H 0 0 0 0 0 0 -0.3414 1.4865 2.1968 H 0 0 0 0 0 0 -1.0012 -0.1624 2.0885 H 0 0 0 0 0 0 11.4488 -2.8123 7.2279 H 0 0 0 0 0 0 13.7090 -5.9735 9.0621 H 0 0 0 0 0 0 13.1965 -7.4663 7.1374 H 0 0 0 0 0 0 11.4996 -6.3849 4.2569 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC02854607 > 11.591 > 0.000101949 > 1 $$$$ ZINC02856689 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.8844 2.6515 -1.1694 C 0 0 0 0 0 0 -0.5244 3.0188 -0.6694 C 0 0 0 0 0 0 -1.1020 4.1323 -1.5602 C 0 0 0 0 0 0 -0.4712 3.5190 0.7864 C 0 0 0 0 0 0 -1.4107 1.8480 -0.8060 N 0 0 1 0 0 0 -1.4355 0.4626 0.2290 S 0 0 0 0 0 0 -2.2517 -0.5446 -0.4618 O 0 0 0 0 0 0 -0.0570 0.1652 0.6444 O 0 0 0 0 0 0 -2.3741 1.0252 1.6480 C 0 0 0 0 0 0 -1.8061 0.9734 2.9346 C 0 0 0 0 0 0 -2.5401 1.4459 4.0406 C 0 0 0 0 0 0 -3.8369 1.9780 3.8654 C 0 0 0 0 0 0 -4.4032 2.0125 2.5664 C 0 0 0 0 0 0 -3.6702 1.5394 1.4600 C 0 0 0 0 0 0 -4.5128 2.4256 5.0308 N 0 0 0 0 0 0 -5.6019 3.2036 5.1594 C 0 0 0 0 0 0 -6.2327 3.6909 4.2238 O 0 0 0 0 0 0 -6.0460 3.4902 6.5963 C 0 0 0 0 0 0 -5.0992 2.9233 7.4988 O 0 0 0 0 0 0 -5.2965 3.0713 8.8537 C 0 0 0 0 0 0 -6.4033 3.7454 9.4240 C 0 0 0 0 0 0 -6.5267 3.8495 10.8219 C 0 0 0 0 0 0 -5.5507 3.2841 11.6657 C 0 0 0 0 0 0 -5.6828 3.3933 13.0656 C 0 0 0 0 0 0 -4.7103 2.8300 13.9133 C 0 0 0 0 0 0 -3.6036 2.1562 13.3638 C 0 0 0 0 0 0 -3.4671 2.0444 11.9664 C 0 0 0 0 0 0 -4.4376 2.6063 11.1063 C 0 0 0 0 0 0 -4.3189 2.5049 9.7001 C 0 0 0 0 0 0 -2.7499 1.5494 8.8445 Br 0 0 0 0 0 0 0.8576 2.2608 -2.1873 H 0 0 0 0 0 0 1.5446 3.5194 -1.1690 H 0 0 0 0 0 0 1.3562 1.8936 -0.5444 H 0 0 0 0 0 0 -2.1053 4.4219 -1.2449 H 0 0 0 0 0 0 -0.4813 5.0288 -1.5257 H 0 0 0 0 0 0 -1.1596 3.8209 -2.6043 H 0 0 0 0 0 0 -0.0116 2.7863 1.4501 H 0 0 0 0 0 0 0.1262 4.4281 0.8653 H 0 0 0 0 0 0 -1.4638 3.7515 1.1737 H 0 0 0 0 0 0 -2.3036 2.0074 -1.2670 H 0 0 0 0 0 0 -0.8101 0.5750 3.0638 H 0 0 0 0 0 0 -2.0929 1.4009 5.0238 H 0 0 0 0 0 0 -5.4002 2.3892 2.3933 H 0 0 0 0 0 0 -4.0973 1.5610 0.4687 H 0 0 0 0 0 0 -4.1050 2.1705 5.9208 H 0 0 0 0 0 0 -6.1129 4.5705 6.7336 H 0 0 0 0 0 0 -7.0353 3.0566 6.7493 H 0 0 0 0 0 0 -7.1723 4.1915 8.8122 H 0 0 0 0 0 0 -7.3768 4.3668 11.2436 H 0 0 0 0 0 0 -6.5290 3.9086 13.4971 H 0 0 0 0 0 0 -4.8134 2.9146 14.9856 H 0 0 0 0 0 0 -2.8570 1.7235 14.0145 H 0 0 0 0 0 0 -2.6097 1.5228 11.5679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC02856689 > 8.8936 > 0.000123482 > 1 > 5_S_6_2_40 $$$$ ZINC02857385 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.6275 1.1824 0.3709 C 0 0 0 0 0 0 2.2267 0.5633 0.3272 C 0 0 0 0 0 0 1.1235 1.6240 0.2200 C 0 0 0 0 0 0 -0.1908 0.9859 0.1840 N 0 0 1 0 0 0 -1.6015 1.9590 0.2540 S 0 0 0 0 0 0 -2.7437 1.0354 0.2783 O 0 0 0 0 0 0 -1.3977 2.9514 1.3190 O 0 0 0 0 0 0 -1.5818 2.7887 -1.3333 C 0 0 0 0 0 0 -1.0271 4.0785 -1.4415 C 0 0 0 0 0 0 -1.0034 4.7243 -2.6938 C 0 0 0 0 0 0 -1.5349 4.0798 -3.8319 C 0 0 0 0 0 0 -2.0928 2.7882 -3.7145 C 0 0 0 0 0 0 -2.1167 2.1406 -2.4631 C 0 0 0 0 0 0 -1.5208 4.7813 -5.1770 C 0 0 0 0 0 0 -2.7919 5.6212 -5.3976 C 0 0 0 0 0 0 -2.8180 6.3432 -6.7472 C 0 0 0 0 0 0 -1.8637 6.2455 -7.5155 O 0 0 0 0 0 0 -3.9224 7.0702 -6.9913 N 0 0 0 0 0 0 -4.2568 7.8468 -8.1348 C 0 0 0 0 0 0 -5.2849 8.8034 -7.9869 C 0 0 0 0 0 0 -5.6845 9.5992 -9.0782 C 0 0 0 0 0 0 -5.0649 9.4401 -10.3310 C 0 0 0 0 0 0 -4.0480 8.4818 -10.4927 C 0 0 0 0 0 0 -3.6464 7.6848 -9.4031 C 0 0 0 0 0 0 -5.6732 10.6488 -11.9879 I 0 0 0 0 0 0 3.8339 1.7601 -0.5305 H 0 0 0 0 0 0 3.7376 1.8471 1.2285 H 0 0 0 0 0 0 4.3918 0.4090 0.4519 H 0 0 0 0 0 0 2.0721 -0.0354 1.2265 H 0 0 0 0 0 0 2.1668 -0.1249 -0.5169 H 0 0 0 0 0 0 1.2573 2.2297 -0.6772 H 0 0 0 0 0 0 1.1661 2.3012 1.0754 H 0 0 0 0 0 0 -0.2924 0.2464 -0.5074 H 0 0 0 0 0 0 -0.6255 4.5629 -0.5629 H 0 0 0 0 0 0 -0.5794 5.7151 -2.7760 H 0 0 0 0 0 0 -2.5070 2.2922 -4.5811 H 0 0 0 0 0 0 -2.5469 1.1548 -2.3599 H 0 0 0 0 0 0 -0.6344 5.4149 -5.2421 H 0 0 0 0 0 0 -1.4179 4.0380 -5.9695 H 0 0 0 0 0 0 -3.6697 4.9775 -5.3317 H 0 0 0 0 0 0 -2.8797 6.3648 -4.6050 H 0 0 0 0 0 0 -4.5879 7.1042 -6.2361 H 0 0 0 0 0 0 -5.7739 8.9430 -7.0340 H 0 0 0 0 0 0 -6.4672 10.3334 -8.9568 H 0 0 0 0 0 0 -3.5757 8.3553 -11.4557 H 0 0 0 0 0 0 -2.8719 6.9512 -9.5693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02857385 > -15.0961 > 6.73207e-05 > 1 > 4_S_5_3_33 $$$$ ZINC02859182 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.1806 -7.4654 -2.7191 C 0 0 0 0 0 0 6.8357 -6.3825 -2.0059 C 0 0 0 0 0 0 5.9231 -6.4086 -0.7959 C 0 0 0 0 0 0 6.5954 -5.9488 0.4147 N 0 0 0 0 0 0 7.6146 -6.5261 1.0950 C 0 0 0 0 0 0 8.0132 -5.8012 2.1455 N 0 0 0 0 0 0 7.2040 -4.6938 2.1716 N 0 0 0 0 0 0 6.3811 -4.8243 1.1307 C 0 0 0 0 0 0 5.1365 -3.6477 0.7014 S 0 0 0 0 0 0 5.4982 -2.3631 1.9514 C 0 0 0 0 0 0 4.6085 -1.1219 1.8738 C 0 0 0 0 0 0 4.8961 -0.1433 2.5573 O 0 0 0 0 0 0 3.5548 -1.1888 1.0409 N 0 0 0 0 0 0 2.5558 -0.2207 0.7451 C 0 0 0 0 0 0 2.3105 0.9275 1.5366 C 0 0 0 0 0 0 1.2946 1.8342 1.1782 C 0 0 0 0 0 0 0.5091 1.6087 0.0334 C 0 0 0 0 0 0 0.7263 0.4442 -0.7467 C 0 0 0 0 0 0 1.7509 -0.4535 -0.3910 C 0 0 0 0 0 0 -0.0412 0.1725 -1.8569 O 0 0 0 0 0 0 -1.2471 0.9250 -1.9363 C 0 0 0 0 0 0 -0.9531 2.4018 -1.6300 C 0 0 0 0 0 0 -0.4652 2.5218 -0.2985 O 0 0 0 0 0 0 8.2773 -7.7794 0.7381 C 0 0 0 0 0 0 7.5116 -8.9560 0.5926 C 0 0 0 0 0 0 8.1233 -10.1614 0.2052 C 0 0 0 0 0 0 9.5091 -10.2059 -0.0292 C 0 0 0 0 0 0 10.2853 -9.0434 0.1346 C 0 0 0 0 0 0 9.6786 -7.8337 0.5252 C 0 0 0 0 0 0 10.4739 -6.7358 0.6908 O 0 0 0 0 0 0 7.0041 -11.8246 -0.0253 Br 0 0 0 0 0 0 6.8172 -8.4512 -2.4661 H 0 0 0 0 0 0 7.8379 -7.3809 -3.5730 H 0 0 0 0 0 0 7.2233 -5.4151 -2.2957 H 0 0 0 0 0 0 5.5329 -7.4116 -0.6291 H 0 0 0 0 0 0 5.0565 -5.7828 -1.0054 H 0 0 0 0 0 0 6.5358 -2.0434 1.8463 H 0 0 0 0 0 0 5.3957 -2.7905 2.9495 H 0 0 0 0 0 0 3.5105 -2.0516 0.5182 H 0 0 0 0 0 0 2.8851 1.1371 2.4261 H 0 0 0 0 0 0 1.1211 2.7124 1.7822 H 0 0 0 0 0 0 1.9075 -1.3281 -1.0044 H 0 0 0 0 0 0 -1.6635 0.8201 -2.9382 H 0 0 0 0 0 0 -1.9816 0.5229 -1.2369 H 0 0 0 0 0 0 -0.2211 2.8057 -2.3310 H 0 0 0 0 0 0 -1.8596 2.9989 -1.7289 H 0 0 0 0 0 0 6.4485 -8.9416 0.7772 H 0 0 0 0 0 0 9.9760 -11.1331 -0.3273 H 0 0 0 0 0 0 11.3521 -9.0798 -0.0341 H 0 0 0 0 0 0 10.0673 -6.0601 1.2225 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 M END > ZINC02859182 > 6.60327 > 0.000110935 > 1 $$$$ ZINC02859551 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.3065 -2.9933 0.9464 C 0 0 0 0 0 0 -5.9488 -2.3998 0.5676 C 0 0 0 0 0 0 -5.7975 -1.1670 1.2542 O 0 0 0 0 0 0 -4.6418 -0.4398 1.0617 C 0 0 0 0 0 0 -3.5754 -0.8531 0.2242 C 0 0 0 0 0 0 -2.4245 -0.0525 0.0822 C 0 0 0 0 0 0 -2.3133 1.1718 0.7808 C 0 0 0 0 0 0 -3.3819 1.5901 1.6004 C 0 0 0 0 0 0 -4.5308 0.7911 1.7437 C 0 0 0 0 0 0 -6.0292 1.4255 2.9421 Br 0 0 0 0 0 0 -1.1052 2.0501 0.6308 C 0 0 0 0 0 0 -1.2162 3.2720 0.7029 O 0 0 0 0 0 0 0.0530 1.3860 0.4986 N 0 0 0 0 0 0 1.3786 1.8614 0.3134 C 0 0 0 0 0 0 1.7256 3.2260 0.1625 C 0 0 0 0 0 0 3.0684 3.6136 -0.0237 C 0 0 0 0 0 0 4.0716 2.6176 -0.0478 C 0 0 0 0 0 0 3.7309 1.2602 0.0963 C 0 0 0 0 0 0 2.3821 0.8693 0.2751 C 0 0 0 0 0 0 1.9716 -0.4420 0.4177 O 0 0 0 0 0 0 2.9632 -1.4596 0.4057 C 0 0 0 0 0 0 3.3276 5.0059 -0.1544 N 0 0 0 0 0 0 4.4414 5.6503 -0.5375 C 0 0 0 0 0 0 5.4975 5.1113 -0.8652 O 0 0 0 0 0 0 4.3148 7.1209 -0.5542 C 0 0 0 0 0 0 5.2231 8.0887 -0.8864 C 0 0 0 0 0 0 4.5657 9.3404 -0.7233 C 0 0 0 0 0 0 3.2996 9.0477 -0.3024 C 0 0 0 0 0 0 3.1292 7.7007 -0.1940 O 0 0 0 0 0 0 -7.3702 -3.1651 2.0211 H 0 0 0 0 0 0 -8.1171 -2.3196 0.6678 H 0 0 0 0 0 0 -7.4725 -3.9456 0.4429 H 0 0 0 0 0 0 -5.9050 -2.2438 -0.5114 H 0 0 0 0 0 0 -5.1544 -3.0930 0.8481 H 0 0 0 0 0 0 -3.6190 -1.7803 -0.3261 H 0 0 0 0 0 0 -1.6364 -0.3841 -0.5791 H 0 0 0 0 0 0 -3.3241 2.5320 2.1275 H 0 0 0 0 0 0 -0.0120 0.3808 0.5479 H 0 0 0 0 0 0 0.9695 3.9949 0.1811 H 0 0 0 0 0 0 5.1148 2.8660 -0.1716 H 0 0 0 0 0 0 4.5318 0.5381 0.0662 H 0 0 0 0 0 0 2.4850 -2.4302 0.5373 H 0 0 0 0 0 0 3.4993 -1.4832 -0.5440 H 0 0 0 0 0 0 3.6766 -1.3314 1.2211 H 0 0 0 0 0 0 2.5562 5.6289 0.0347 H 0 0 0 0 0 0 6.2383 7.9033 -1.2076 H 0 0 0 0 0 0 4.9682 10.3289 -0.8927 H 0 0 0 0 0 0 2.4366 9.6466 -0.0471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC02859551 > 9.81497 > 0.000106865 > 1 $$$$ ZINC02868434 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -0.2015 3.4263 -1.3575 C 0 0 0 0 0 0 1.0792 2.8457 -1.2899 C 0 0 0 0 0 0 1.2239 1.4823 -0.9444 C 0 0 0 0 0 0 0.0733 0.7081 -0.6825 C 0 0 0 0 0 0 -1.2147 1.2912 -0.7305 C 0 0 0 0 0 0 -1.3434 2.6512 -1.0815 C 0 0 0 0 0 0 -2.4056 0.5573 -0.4906 N 0 0 0 0 0 0 -2.5797 -0.5160 0.2994 C 0 0 0 0 0 0 -1.6906 -1.0314 0.9731 O 0 0 0 0 0 0 -4.0053 -1.0836 0.3268 C 0 0 1 0 0 0 -4.3652 -1.0710 -0.7048 H 0 0 0 0 0 0 -4.1574 -2.5232 0.8898 C 0 0 1 0 0 0 -3.3856 -3.2176 0.5533 H 0 0 0 0 0 0 -4.2021 -2.3078 2.3998 C 0 0 0 0 0 0 -5.3600 -1.3235 2.3177 C 0 0 1 0 0 0 -5.6995 -0.9045 3.2660 H 0 0 0 0 0 0 -4.9236 -0.2773 1.2840 C 0 0 2 0 0 0 -4.4513 0.6010 1.7254 H 0 0 0 0 0 0 -6.2402 0.0351 0.6020 C 0 0 0 0 0 0 -6.4618 1.0669 -0.0249 O 0 0 0 0 0 0 -7.0455 -1.0170 0.7550 O 0 0 0 0 0 0 -6.4471 -2.0608 1.5154 C 0 0 1 0 0 0 -7.1676 -2.5925 2.1376 H 0 0 0 0 0 0 -5.6023 -3.0108 0.6278 C 0 0 0 0 0 0 2.5775 0.8380 -0.8960 C 0 0 0 0 0 0 2.7364 -0.3148 -1.2912 O 0 0 0 0 0 0 3.5295 1.5986 -0.3297 N 0 0 0 0 0 0 4.9098 1.3218 -0.1360 C 0 0 0 0 0 0 5.6168 0.3226 -0.8497 C 0 0 0 0 0 0 6.9906 0.1193 -0.6146 C 0 0 0 0 0 0 7.6716 0.9127 0.3260 C 0 0 0 0 0 0 6.9794 1.9137 1.0310 C 0 0 0 0 0 0 5.6056 2.1198 0.7984 C 0 0 0 0 0 0 9.6411 0.6215 0.6596 Br 0 0 0 0 0 0 -0.3105 4.4664 -1.6295 H 0 0 0 0 0 0 1.9440 3.4490 -1.5274 H 0 0 0 0 0 0 0.1984 -0.3405 -0.4484 H 0 0 0 0 0 0 -2.3186 3.1130 -1.1392 H 0 0 0 0 0 0 -3.2435 0.9308 -0.9090 H 0 0 0 0 0 0 -4.4440 -3.2124 2.9605 H 0 0 0 0 0 0 -3.2938 -1.8691 2.8158 H 0 0 0 0 0 0 -5.7183 -4.0424 0.9630 H 0 0 0 0 0 0 -5.8846 -2.9748 -0.4254 H 0 0 0 0 0 0 3.1874 2.4647 0.0525 H 0 0 0 0 0 0 5.1297 -0.2984 -1.5868 H 0 0 0 0 0 0 7.5247 -0.6460 -1.1580 H 0 0 0 0 0 0 7.5069 2.5217 1.7509 H 0 0 0 0 0 0 5.0928 2.8926 1.3522 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 M END > ZINC02868434 > 10_S_8_17_12_11 > 12_S_10_24_14_13 > 15_S_22_17_14_16 > 17_S_19_10_15_18 > 22_S_21_15_24_23 > 45.4419 > 9.26456e-05 > 1 > 10_S_8_17_12_11 > 12_S_10_24_14_13 > 15_S_22_17_14_16 > 17_S_19_10_15_18 > 22_S_21_15_24_23 $$$$ ZINC02868819 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.7050 -0.5508 0.3990 C 0 0 0 0 0 0 -0.7005 0.9069 -0.0790 C 0 0 0 0 0 0 -0.7996 1.8362 1.0293 N 0 0 0 0 0 0 0.1466 2.7340 1.4801 C 0 0 0 0 0 0 -0.4170 3.3809 2.5467 C 0 0 0 0 0 0 -1.7297 2.8264 2.6692 C 0 0 0 0 0 0 -1.9459 1.8933 1.7474 N 0 0 0 0 0 0 -2.7183 3.2671 3.7177 C 0 0 0 0 0 0 -2.4585 4.1807 4.5078 O 0 0 0 0 0 0 -3.8594 2.5651 3.6675 N 0 0 0 0 0 0 -5.0394 2.6521 4.4537 C 0 0 0 0 0 0 -6.1386 1.8640 4.0492 C 0 0 0 0 0 0 -7.3439 1.8874 4.7771 C 0 0 0 0 0 0 -7.4606 2.6985 5.9210 C 0 0 0 0 0 0 -6.3693 3.4840 6.3360 C 0 0 0 0 0 0 -5.1628 3.4623 5.6093 C 0 0 0 0 0 0 0.1040 4.4133 3.3869 N 0 0 0 0 0 0 1.3467 4.9545 3.5182 C 0 0 0 0 0 0 2.7096 4.4907 2.6592 S 0 0 0 0 0 0 1.2500 5.9075 4.4870 N 0 0 0 0 0 0 2.1495 6.7703 5.0065 C 0 0 0 0 0 0 3.3077 6.9508 4.6357 O 0 0 0 0 0 0 1.5804 7.6315 6.0960 C 0 0 0 0 0 0 0.6646 7.1086 7.0362 C 0 0 0 0 0 0 0.1392 7.9169 8.0608 C 0 0 0 0 0 0 0.5479 9.2711 8.1490 C 0 0 0 0 0 0 1.4808 9.8066 7.2260 C 0 0 0 0 0 0 1.9902 8.9756 6.2111 C 0 0 0 0 0 0 1.9355 11.1071 7.2446 O 0 0 0 0 0 0 1.4776 11.9685 8.2762 C 0 0 0 0 0 0 -0.7535 7.3142 8.9198 O 0 0 0 0 0 0 -1.2846 8.0835 9.9889 C 0 0 0 0 0 0 0.1247 -0.7428 1.0797 H 0 0 0 0 0 0 -1.6301 -0.7899 0.9244 H 0 0 0 0 0 0 -0.6137 -1.2371 -0.4427 H 0 0 0 0 0 0 0.2138 1.1184 -0.6350 H 0 0 0 0 0 0 -1.5345 1.0879 -0.7584 H 0 0 0 0 0 0 1.1110 2.8168 1.0008 H 0 0 0 0 0 0 -3.8444 1.8857 2.9176 H 0 0 0 0 0 0 -6.0693 1.2342 3.1738 H 0 0 0 0 0 0 -8.1797 1.2820 4.4575 H 0 0 0 0 0 0 -8.3850 2.7169 6.4806 H 0 0 0 0 0 0 -6.4551 4.1051 7.2158 H 0 0 0 0 0 0 -4.3491 4.0744 5.9661 H 0 0 0 0 0 0 -0.6091 4.7582 4.0189 H 0 0 0 0 0 0 0.3476 6.0178 4.9136 H 0 0 0 0 0 0 0.3609 6.0722 6.9960 H 0 0 0 0 0 0 0.1499 9.8989 8.9285 H 0 0 0 0 0 0 2.7071 9.3792 5.5086 H 0 0 0 0 0 0 1.9435 12.9470 8.1600 H 0 0 0 0 0 0 0.3972 12.1105 8.2267 H 0 0 0 0 0 0 1.7494 11.5896 9.2624 H 0 0 0 0 0 0 -1.9568 7.4617 10.5800 H 0 0 0 0 0 0 -0.4967 8.4403 10.6537 H 0 0 0 0 0 0 -1.8610 8.9333 9.6207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02868819 > 23.3751 > 0.000118438 > 1 $$$$ ZINC02870714 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.0756 0.9869 -0.7655 C 0 0 0 0 0 0 -1.1936 1.5827 -0.6332 C 0 0 0 0 0 0 -1.3085 2.9487 -0.2826 C 0 0 0 0 0 0 -0.1346 3.7084 -0.0940 C 0 0 0 0 0 0 1.1345 3.1098 -0.2210 C 0 0 0 0 0 0 1.2491 1.7382 -0.5446 C 0 0 0 0 0 0 2.5928 1.0862 -0.7016 C 0 0 0 0 0 0 2.7676 0.2134 -1.5489 O 0 0 0 0 0 0 3.5088 1.4808 0.1990 N 0 0 0 0 0 0 4.8698 1.0937 0.3290 C 0 0 0 0 0 0 5.6176 0.4967 -0.7161 C 0 0 0 0 0 0 6.9702 0.1574 -0.5176 C 0 0 0 0 0 0 7.5897 0.4160 0.7182 C 0 0 0 0 0 0 6.8572 1.0179 1.7572 C 0 0 0 0 0 0 5.5045 1.3587 1.5622 C 0 0 0 0 0 0 9.5289 -0.0682 0.9997 Br 0 0 0 0 0 0 -2.5542 3.6216 -0.1609 N 0 0 0 0 0 0 -3.7594 3.1078 0.1463 C 0 0 0 0 0 0 -3.9608 1.9186 0.3799 O 0 0 0 0 0 0 -4.9317 4.1058 0.1989 C 0 0 1 0 0 0 -4.5929 5.0383 -0.2531 H 0 0 0 0 0 0 -6.1108 3.5654 -0.6164 C 0 0 0 0 0 0 -7.0998 3.1274 0.4441 C 0 0 0 0 0 0 -8.1109 2.4755 0.2020 O 0 0 0 0 0 0 -6.7116 3.5790 1.6350 O 0 0 0 0 0 0 -5.5434 4.3887 1.6082 C 0 0 0 0 0 0 -5.9865 5.8728 1.7121 C 0 0 0 0 0 0 -6.6406 6.2089 3.0631 C 0 0 0 0 0 0 -5.7131 5.8563 4.2331 C 0 0 0 0 0 0 -5.3070 4.3780 4.1726 C 0 0 0 0 0 0 -4.6506 4.0237 2.8266 C 0 0 0 0 0 0 0.1483 -0.0568 -1.0395 H 0 0 0 0 0 0 -2.0669 0.9737 -0.8177 H 0 0 0 0 0 0 -0.1954 4.7586 0.1519 H 0 0 0 0 0 0 2.0172 3.7181 -0.0858 H 0 0 0 0 0 0 3.1502 2.1018 0.9052 H 0 0 0 0 0 0 5.1786 0.2933 -1.6817 H 0 0 0 0 0 0 7.5356 -0.3010 -1.3155 H 0 0 0 0 0 0 7.3379 1.2161 2.7038 H 0 0 0 0 0 0 4.9603 1.8183 2.3744 H 0 0 0 0 0 0 -2.5166 4.6221 -0.2640 H 0 0 0 0 0 0 -6.5641 4.3406 -1.2326 H 0 0 0 0 0 0 -5.8458 2.7229 -1.2565 H 0 0 0 0 0 0 -5.1202 6.5208 1.5748 H 0 0 0 0 0 0 -6.6801 6.1203 0.9072 H 0 0 0 0 0 0 -7.5792 5.6608 3.1619 H 0 0 0 0 0 0 -6.8995 7.2675 3.0991 H 0 0 0 0 0 0 -6.2134 6.0651 5.1798 H 0 0 0 0 0 0 -4.8240 6.4878 4.2080 H 0 0 0 0 0 0 -6.1881 3.7514 4.3217 H 0 0 0 0 0 0 -4.6254 4.1443 4.9910 H 0 0 0 0 0 0 -4.4245 2.9562 2.8303 H 0 0 0 0 0 0 -3.6945 4.5429 2.7519 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02870714 > 20_S_18_26_22_21 > 12.2759 > 0.000101851 > 1 > 20_S_18_26_22_21 $$$$ ZINC02870715 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2656 5.4328 7.5598 C 0 0 0 0 0 0 -2.1103 4.6945 6.7084 C 0 0 0 0 0 0 -1.5743 3.9560 5.6327 C 0 0 0 0 0 0 -0.1721 3.9415 5.4414 C 0 0 0 0 0 0 0.6717 4.6795 6.2941 C 0 0 0 0 0 0 0.1299 5.4466 7.3511 C 0 0 0 0 0 0 1.0153 6.2328 8.2756 C 0 0 0 0 0 0 0.7016 6.3886 9.4540 O 0 0 0 0 0 0 2.0797 6.7972 7.6801 N 0 0 0 0 0 0 3.1213 7.5813 8.2456 C 0 0 0 0 0 0 3.4155 7.6135 9.6313 C 0 0 0 0 0 0 4.4767 8.4040 10.1141 C 0 0 0 0 0 0 5.2566 9.1614 9.2220 C 0 0 0 0 0 0 4.9780 9.1263 7.8438 C 0 0 0 0 0 0 3.9177 8.3370 7.3575 C 0 0 0 0 0 0 6.7775 10.2925 9.9162 Br 0 0 0 0 0 0 -2.4836 3.2214 4.8246 N 0 0 0 0 0 0 -2.3304 2.7958 3.5572 C 0 0 0 0 0 0 -1.3188 2.9845 2.8853 O 0 0 0 0 0 0 -3.5180 2.0256 2.9494 C 0 0 2 0 0 0 -4.2013 1.7757 3.7615 H 0 0 0 0 0 0 -3.0200 0.7266 2.3077 C 0 0 0 0 0 0 -3.0915 1.0195 0.8232 C 0 0 0 0 0 0 -2.6050 0.2917 -0.0368 O 0 0 0 0 0 0 -3.7691 2.1476 0.6199 O 0 0 0 0 0 0 -4.2967 2.7405 1.7994 C 0 0 0 0 0 0 -4.1205 4.2819 1.7107 C 0 0 0 0 0 0 -4.9571 4.9124 0.5835 C 0 0 0 0 0 0 -6.4430 4.5521 0.7114 C 0 0 0 0 0 0 -6.6278 3.0295 0.7432 C 0 0 0 0 0 0 -5.8074 2.3919 1.8772 C 0 0 0 0 0 0 -1.6902 5.9954 8.3801 H 0 0 0 0 0 0 -3.1749 4.7092 6.8911 H 0 0 0 0 0 0 0.2806 3.3582 4.6527 H 0 0 0 0 0 0 1.7391 4.6331 6.1334 H 0 0 0 0 0 0 2.1080 6.6692 6.6818 H 0 0 0 0 0 0 2.8463 7.0365 10.3450 H 0 0 0 0 0 0 4.6955 8.4284 11.1714 H 0 0 0 0 0 0 5.5814 9.7073 7.1620 H 0 0 0 0 0 0 3.7208 8.3254 6.2953 H 0 0 0 0 0 0 -3.3855 3.0516 5.2387 H 0 0 0 0 0 0 -2.0004 0.4648 2.5930 H 0 0 0 0 0 0 -3.6725 -0.1139 2.5403 H 0 0 0 0 0 0 -3.0740 4.5396 1.5408 H 0 0 0 0 0 0 -4.4025 4.7403 2.6592 H 0 0 0 0 0 0 -4.5807 4.5699 -0.3819 H 0 0 0 0 0 0 -4.8339 5.9958 0.5913 H 0 0 0 0 0 0 -6.8571 4.9972 1.6172 H 0 0 0 0 0 0 -7.0011 4.9769 -0.1241 H 0 0 0 0 0 0 -7.6836 2.7851 0.8638 H 0 0 0 0 0 0 -6.3224 2.6035 -0.2141 H 0 0 0 0 0 0 -6.2100 2.7335 2.8316 H 0 0 0 0 0 0 -5.9504 1.3106 1.8584 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02870715 > 20_R_18_26_22_21 > 11.0254 > 7.75529e-05 > 1 > 20_R_18_26_22_21 $$$$ ZINC02871258 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7584 16.3760 -0.6715 C 0 0 0 0 0 0 0.4805 15.4743 -0.6027 C 0 0 0 0 0 0 0.3195 14.2004 -1.4455 C 0 0 0 0 0 0 1.6530 16.2316 -1.0476 N 0 0 1 0 0 0 3.0985 16.2466 -0.1176 S 0 0 0 0 0 0 2.7215 16.4822 1.2837 O 0 0 0 0 0 0 4.0332 17.1382 -0.8172 O 0 0 0 0 0 0 3.6901 14.5660 -0.2959 C 0 0 0 0 0 0 4.3283 14.1788 -1.4883 C 0 0 0 0 0 0 4.7702 12.8501 -1.6457 C 0 0 0 0 0 0 4.5693 11.9036 -0.6098 C 0 0 0 0 0 0 3.9418 12.3115 0.5883 C 0 0 0 0 0 0 3.4981 13.6395 0.7459 C 0 0 0 0 0 0 4.9949 10.5517 -0.6875 N 0 0 0 0 0 0 5.3398 9.8107 -1.7552 C 0 0 0 0 0 0 5.3377 10.2097 -2.9176 O 0 0 0 0 0 0 5.7423 8.3641 -1.4564 C 0 0 0 0 0 0 5.5347 8.0996 -0.0710 O 0 0 0 0 0 0 5.8223 6.8454 0.4199 C 0 0 0 0 0 0 6.3370 5.7861 -0.3660 C 0 0 0 0 0 0 6.6034 4.5341 0.2187 C 0 0 0 0 0 0 6.3606 4.3240 1.5902 C 0 0 0 0 0 0 6.6307 3.0658 2.1676 C 0 0 0 0 0 0 6.3899 2.8508 3.5377 C 0 0 0 0 0 0 5.8786 3.8924 4.3341 C 0 0 0 0 0 0 5.6071 5.1506 3.7623 C 0 0 0 0 0 0 5.8452 5.3774 2.3878 C 0 0 0 0 0 0 5.5792 6.6340 1.7942 C 0 0 0 0 0 0 4.8411 8.1752 2.8837 Br 0 0 0 0 0 0 -0.9587 16.7094 -1.6902 H 0 0 0 0 0 0 -1.6456 15.8543 -0.3112 H 0 0 0 0 0 0 -0.6284 17.2641 -0.0512 H 0 0 0 0 0 0 0.6254 15.1869 0.4407 H 0 0 0 0 0 0 -0.5421 13.6213 -1.1111 H 0 0 0 0 0 0 0.1683 14.4319 -2.5004 H 0 0 0 0 0 0 1.1920 13.5513 -1.3672 H 0 0 0 0 0 0 1.8484 16.1971 -2.0457 H 0 0 0 0 0 0 4.4800 14.9053 -2.2732 H 0 0 0 0 0 0 5.2680 12.5841 -2.5663 H 0 0 0 0 0 0 3.7898 11.6086 1.3955 H 0 0 0 0 0 0 3.0106 13.9532 1.6577 H 0 0 0 0 0 0 5.0034 10.0249 0.1762 H 0 0 0 0 0 0 6.7916 8.2312 -1.7237 H 0 0 0 0 0 0 5.1375 7.6973 -2.0727 H 0 0 0 0 0 0 6.5371 5.9068 -1.4196 H 0 0 0 0 0 0 6.9963 3.7344 -0.3929 H 0 0 0 0 0 0 7.0235 2.2598 1.5646 H 0 0 0 0 0 0 6.5977 1.8861 3.9782 H 0 0 0 0 0 0 5.6939 3.7274 5.3860 H 0 0 0 0 0 0 5.2154 5.9348 4.3930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 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 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC02871258 > 6.91081 > 9.79729e-05 > 1 > 4_S_5_2_37 $$$$ ZINC02874544 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.1177 -8.5032 2.0425 C 0 0 0 0 0 0 0.0469 -7.1132 2.2044 C 0 0 0 0 0 0 0.1652 -6.2694 1.0777 C 0 0 0 0 0 0 0.1459 -6.8411 -0.2165 C 0 0 0 0 0 0 -0.0177 -8.2302 -0.3773 C 0 0 0 0 0 0 -0.1541 -9.0610 0.7504 C 0 0 0 0 0 0 -0.0529 -9.0759 -2.3416 I 0 0 0 0 0 0 0.3547 -4.7928 1.2699 C 0 0 0 0 0 0 0.9799 -4.3674 2.2388 O 0 0 0 0 0 0 -0.2523 -4.0256 0.3481 N 0 0 0 0 0 0 -0.2539 -2.6109 0.2199 C 0 0 0 0 0 0 -0.0287 -1.7290 1.3070 C 0 0 0 0 0 0 -0.0594 -0.3344 1.1089 C 0 0 0 0 0 0 -0.3203 0.1829 -0.1729 C 0 0 0 0 0 0 -0.5623 -0.6813 -1.2570 C 0 0 0 0 0 0 -0.5345 -2.0759 -1.0574 C 0 0 0 0 0 0 -0.3164 1.9551 -0.4271 S 0 0 0 0 0 0 -0.8461 2.2528 -1.7657 O 0 0 0 0 0 0 -0.8736 2.5910 0.7740 O 0 0 0 0 0 0 1.3603 2.3245 -0.4394 N 0 0 2 0 0 0 2.2175 1.8609 -1.5313 C 0 0 0 0 0 0 3.0845 0.6728 -1.0691 C 0 0 0 0 0 0 4.0393 0.2175 -2.1839 C 0 0 0 0 0 0 4.9128 1.3808 -2.6818 C 0 0 0 0 0 0 4.0491 2.5672 -3.1405 C 0 0 0 0 0 0 3.0916 3.0256 -2.0287 C 0 0 0 0 0 0 -0.2115 -9.1408 2.9099 H 0 0 0 0 0 0 0.0827 -6.6900 3.1995 H 0 0 0 0 0 0 0.2714 -6.2290 -1.0972 H 0 0 0 0 0 0 -0.2778 -10.1267 0.6230 H 0 0 0 0 0 0 -0.7206 -4.5408 -0.3790 H 0 0 0 0 0 0 0.1603 -2.0983 2.3045 H 0 0 0 0 0 0 0.1109 0.3425 1.9336 H 0 0 0 0 0 0 -0.7649 -0.2678 -2.2346 H 0 0 0 0 0 0 -0.7217 -2.7269 -1.8992 H 0 0 0 0 0 0 1.7670 2.2654 0.4913 H 0 0 0 0 0 0 1.5843 1.5367 -2.3598 H 0 0 0 0 0 0 3.6684 0.9546 -0.1916 H 0 0 0 0 0 0 2.4583 -0.1670 -0.7670 H 0 0 0 0 0 0 3.4622 -0.1886 -3.0158 H 0 0 0 0 0 0 4.6718 -0.5944 -1.8229 H 0 0 0 0 0 0 5.5489 1.0449 -3.5018 H 0 0 0 0 0 0 5.5844 1.7032 -1.8847 H 0 0 0 0 0 0 3.4730 2.2827 -4.0222 H 0 0 0 0 0 0 4.6871 3.3974 -3.4457 H 0 0 0 0 0 0 2.4587 3.8339 -2.3987 H 0 0 0 0 0 0 3.6691 3.4411 -1.2016 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02874544 > -2.80984 > 0.000135708 > 1 > 20_S_17_21_36 $$$$ ZINC02874572 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.8541 6.4353 4.5474 C 0 0 0 0 0 0 3.5181 6.0428 3.3546 O 0 0 0 0 0 0 2.7578 5.8161 2.2254 C 0 0 0 0 0 0 1.3419 5.8539 2.2085 C 0 0 0 0 0 0 0.6279 5.6227 1.0092 C 0 0 0 0 0 0 1.3183 5.3211 -0.1837 C 0 0 0 0 0 0 2.7319 5.2766 -0.1645 C 0 0 0 0 0 0 3.4410 5.5251 1.0251 C 0 0 0 0 0 0 5.1671 5.4640 0.9951 Cl 0 0 0 0 0 0 0.5545 5.0837 -1.3099 O 0 0 0 0 0 0 1.2234 4.9343 -2.5544 C 0 0 0 0 0 0 -0.7868 5.6516 0.9158 N 0 0 0 0 0 0 -1.6753 6.3283 1.6643 C 0 0 0 0 0 0 -1.3859 6.9426 2.6904 O 0 0 0 0 0 0 -3.1394 6.3075 1.1719 C 0 0 2 0 0 0 -3.2257 5.4369 0.5199 H 0 0 0 0 0 0 -3.4907 7.5448 0.2808 C 0 0 1 0 0 0 -4.3638 7.2607 -0.3076 H 0 0 0 0 0 0 -3.9632 8.6389 1.1174 N 0 0 0 0 0 0 -4.6231 8.5047 2.2642 C 0 0 0 0 0 0 -5.0888 9.6390 2.7569 N 0 0 0 0 0 0 -4.6614 10.4975 1.7798 C 0 0 0 0 0 0 -4.0282 9.9407 0.7458 N 0 0 0 0 0 0 -4.8109 7.2323 2.7844 N 0 0 0 0 0 0 -4.1699 6.0932 2.2994 C 0 0 0 0 0 0 -4.4595 4.8735 2.7839 C 0 0 0 0 0 0 -2.4013 7.9105 -0.7392 C 0 0 0 0 0 0 -1.3517 8.8008 -0.4177 C 0 0 0 0 0 0 -0.3115 9.0435 -1.3345 C 0 0 0 0 0 0 -0.2997 8.3983 -2.5934 C 0 0 0 0 0 0 -1.3600 7.5235 -2.9197 C 0 0 0 0 0 0 -2.4005 7.2816 -2.0022 C 0 0 0 0 0 0 0.8052 8.6035 -3.5729 C 0 0 0 0 0 0 0.8938 7.9850 -4.6356 O 0 0 0 0 0 0 1.7045 9.5190 -3.1712 O 0 0 0 0 0 0 2.8127 9.8145 -4.0022 C 0 0 0 0 0 0 3.5944 6.6278 5.3238 H 0 0 0 0 0 0 2.2815 7.3529 4.4040 H 0 0 0 0 0 0 2.1921 5.6489 4.9123 H 0 0 0 0 0 0 0.7958 6.0560 3.1151 H 0 0 0 0 0 0 3.3029 5.0509 -1.0509 H 0 0 0 0 0 0 1.8517 5.7972 -2.7789 H 0 0 0 0 0 0 1.8328 4.0299 -2.5720 H 0 0 0 0 0 0 0.4854 4.8518 -3.3524 H 0 0 0 0 0 0 -1.1356 5.2812 0.0441 H 0 0 0 0 0 0 -4.8564 11.5597 1.8140 H 0 0 0 0 0 0 -5.3883 7.1809 3.6099 H 0 0 0 0 0 0 -3.9656 3.9887 2.4077 H 0 0 0 0 0 0 -5.1874 4.7320 3.5701 H 0 0 0 0 0 0 -1.3266 9.2830 0.5499 H 0 0 0 0 0 0 0.4826 9.7179 -1.0482 H 0 0 0 0 0 0 -1.3721 7.0225 -3.8777 H 0 0 0 0 0 0 -3.1898 6.5942 -2.2701 H 0 0 0 0 0 0 3.4375 10.5737 -3.5323 H 0 0 0 0 0 0 3.4222 8.9251 -4.1677 H 0 0 0 0 0 0 2.4821 10.1951 -4.9696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 M END > ZINC02874572 > 15_R_13_25_17_16 > 17_R_19_27_15_18 > 27.1756 > 4.28864e-05 > 1 > 15_R_13_25_17_16 > 17_R_19_27_15_18 $$$$ ZINC02879496 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4803 -6.4058 2.9806 C 0 0 0 0 0 0 -2.7424 -6.6731 2.4149 C 0 0 0 0 0 0 -2.8501 -6.9930 1.0484 C 0 0 0 0 0 0 -1.6951 -7.0467 0.2460 C 0 0 0 0 0 0 -0.4315 -6.7799 0.8083 C 0 0 0 0 0 0 -0.3193 -6.4539 2.1778 C 0 0 0 0 0 0 1.0482 -6.1554 2.7849 C 0 0 0 0 0 0 1.4987 -4.7004 2.5856 C 0 0 0 0 0 0 2.6828 -4.4204 2.7545 O 0 0 0 0 0 0 0.5569 -3.8089 2.2256 N 0 0 0 0 0 0 0.6848 -2.4176 1.9747 C 0 0 0 0 0 0 1.7151 -1.6188 2.5307 C 0 0 0 0 0 0 1.7724 -0.2389 2.2518 C 0 0 0 0 0 0 0.7979 0.3462 1.4229 C 0 0 0 0 0 0 -0.2403 -0.4330 0.8789 C 0 0 0 0 0 0 -0.2981 -1.8124 1.1604 C 0 0 0 0 0 0 0.9004 2.0915 1.0371 S 0 0 0 0 0 0 -0.3458 2.5165 0.3834 O 0 0 0 0 0 0 1.4208 2.7922 2.2185 O 0 0 0 0 0 0 2.1464 2.1373 -0.1434 N 0 0 2 0 0 0 1.9408 1.5448 -1.4658 C 0 0 0 0 0 0 2.6941 0.2046 -1.5791 C 0 0 0 0 0 0 2.5434 -0.3978 -2.9849 C 0 0 0 0 0 0 3.0037 0.5904 -4.0691 C 0 0 0 0 0 0 2.2551 1.9286 -3.9550 C 0 0 0 0 0 0 2.4023 2.5345 -2.5500 C 0 0 0 0 0 0 -4.6602 -7.3702 0.2393 Br 0 0 0 0 0 0 -1.4108 -6.1657 4.0326 H 0 0 0 0 0 0 -3.6320 -6.6375 3.0268 H 0 0 0 0 0 0 -1.7831 -7.2962 -0.8014 H 0 0 0 0 0 0 0.4494 -6.8265 0.1830 H 0 0 0 0 0 0 1.7940 -6.8169 2.3424 H 0 0 0 0 0 0 1.0389 -6.3729 3.8534 H 0 0 0 0 0 0 -0.3482 -4.2182 2.0439 H 0 0 0 0 0 0 2.4674 -2.0428 3.1799 H 0 0 0 0 0 0 2.5554 0.3753 2.6721 H 0 0 0 0 0 0 -0.9830 0.0326 0.2470 H 0 0 0 0 0 0 -1.0994 -2.4004 0.7362 H 0 0 0 0 0 0 3.0622 1.9766 0.2695 H 0 0 0 0 0 0 0.8730 1.3645 -1.6063 H 0 0 0 0 0 0 3.7538 0.3515 -1.3651 H 0 0 0 0 0 0 2.3257 -0.5086 -0.8412 H 0 0 0 0 0 0 1.5006 -0.6689 -3.1560 H 0 0 0 0 0 0 3.1173 -1.3225 -3.0565 H 0 0 0 0 0 0 2.8454 0.1589 -5.0583 H 0 0 0 0 0 0 4.0772 0.7624 -3.9775 H 0 0 0 0 0 0 1.1977 1.7777 -4.1770 H 0 0 0 0 0 0 2.6283 2.6300 -4.7021 H 0 0 0 0 0 0 1.8210 3.4557 -2.4842 H 0 0 0 0 0 0 3.4433 2.8149 -2.3834 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC02879496 > -0.366827 > 0.000126657 > 1 > 20_S_17_21_39 $$$$ ZINC02879545 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1465 5.5457 -5.7491 C 0 0 0 0 0 0 0.9964 5.1374 -4.5576 C 0 0 0 0 0 0 2.2412 4.5211 -4.8005 C 0 0 0 0 0 0 3.0714 4.1498 -3.7301 C 0 0 0 0 0 0 2.6612 4.3917 -2.4090 C 0 0 0 0 0 0 1.4104 4.9894 -2.1438 C 0 0 0 0 0 0 0.5688 5.3682 -3.2233 C 0 0 0 0 0 0 -0.7795 6.0295 -2.9495 C 0 0 0 0 0 0 1.0218 5.2197 -0.8757 N 0 0 0 0 0 0 1.3882 4.3414 0.5620 S 0 0 0 0 0 0 0.3173 4.7051 1.5012 O 0 0 0 0 0 0 2.7935 4.6479 0.8665 O 0 0 0 0 0 0 1.2238 2.6080 0.0727 C 0 0 0 0 0 0 2.4106 1.8641 -0.0875 C 0 0 0 0 0 0 2.3686 0.5118 -0.4862 C 0 0 0 0 0 0 1.1157 -0.0922 -0.7371 C 0 0 0 0 0 0 -0.0739 0.6438 -0.5750 C 0 0 0 0 0 0 -0.0346 1.9965 -0.1723 C 0 0 0 0 0 0 -1.3458 2.7489 -0.0232 C 0 0 0 0 0 0 3.6506 -0.2417 -0.6859 C 0 0 0 0 0 0 4.6532 0.3405 -1.0920 O 0 0 0 0 0 0 3.5995 -1.5316 -0.3211 N 0 0 0 0 0 0 4.5880 -2.5502 -0.3800 C 0 0 0 0 0 0 5.8829 -2.3794 -0.9286 C 0 0 0 0 0 0 6.7920 -3.4528 -0.9429 C 0 0 0 0 0 0 6.4162 -4.6994 -0.4136 C 0 0 0 0 0 0 5.1301 -4.8775 0.1296 C 0 0 0 0 0 0 4.2050 -3.8039 0.1493 C 0 0 0 0 0 0 2.9249 -3.9011 0.6588 O 0 0 0 0 0 0 2.5227 -5.1358 1.2353 C 0 0 0 0 0 0 8.3678 -3.2443 -1.6117 Cl 0 0 0 0 0 0 -0.7452 4.9218 -5.8132 H 0 0 0 0 0 0 -0.1592 6.5890 -5.6659 H 0 0 0 0 0 0 0.6958 5.4390 -6.6849 H 0 0 0 0 0 0 2.5741 4.3374 -5.8121 H 0 0 0 0 0 0 4.0299 3.6886 -3.9191 H 0 0 0 0 0 0 3.3301 4.1235 -1.6047 H 0 0 0 0 0 0 -0.6491 7.1065 -2.8422 H 0 0 0 0 0 0 -1.4966 5.8516 -3.7491 H 0 0 0 0 0 0 -1.2427 5.6472 -2.0409 H 0 0 0 0 0 0 0.2545 5.8571 -0.7582 H 0 0 0 0 0 0 3.3646 2.3408 0.0907 H 0 0 0 0 0 0 1.0551 -1.1180 -1.0729 H 0 0 0 0 0 0 -1.0215 0.1635 -0.7739 H 0 0 0 0 0 0 -1.5544 2.9441 1.0292 H 0 0 0 0 0 0 -1.3130 3.7001 -0.5524 H 0 0 0 0 0 0 -2.1815 2.1780 -0.4280 H 0 0 0 0 0 0 2.7226 -1.8367 0.0727 H 0 0 0 0 0 0 6.2076 -1.4391 -1.3463 H 0 0 0 0 0 0 7.1180 -5.5205 -0.4269 H 0 0 0 0 0 0 4.8796 -5.8502 0.5233 H 0 0 0 0 0 0 1.5018 -5.0444 1.6060 H 0 0 0 0 0 0 2.5346 -5.9420 0.5005 H 0 0 0 0 0 0 3.1563 -5.4070 2.0810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02879545 > -9.90303 > 9.52302e-05 > 1 $$$$ ZINC02881932 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 11.0298 9.0800 -3.3076 C 0 0 0 0 0 0 10.5678 8.7777 -1.8775 C 0 0 0 0 0 0 9.1061 8.3100 -1.8183 C 0 0 0 0 0 0 8.6393 8.0054 -0.3865 C 0 0 0 0 0 0 7.2648 7.5453 -0.3595 N 0 0 0 0 0 0 6.7909 6.2627 -0.1699 C 0 0 0 0 0 0 5.4322 6.3575 -0.2344 C 0 0 0 0 0 0 5.1441 7.7328 -0.4655 C 0 0 0 0 0 0 6.2631 8.4388 -0.5392 N 0 0 0 0 0 0 4.5258 5.2767 -0.0949 N 0 0 0 0 0 0 3.1889 5.3219 -0.1400 C 0 0 0 0 0 0 2.5163 6.3387 -0.3076 O 0 0 0 0 0 0 2.5543 3.9762 0.0492 C 0 0 0 0 0 0 1.1387 3.8346 0.1095 C 0 0 0 0 0 0 0.9627 2.4957 0.2800 C 0 0 0 0 0 0 2.2075 1.9033 0.3491 N 0 0 0 0 0 0 3.1902 2.8127 0.1644 N 0 0 0 0 0 0 2.4851 0.4730 0.4807 C 0 0 2 0 0 0 2.8130 0.1353 -0.5022 H 0 0 0 0 0 0 1.1809 -0.2839 0.8305 C 0 0 0 0 0 0 -0.0454 0.2871 0.0981 C 0 0 2 0 0 0 0.1172 0.1854 -0.9768 H 0 0 0 0 0 0 -0.1773 1.7092 0.3704 N 0 0 0 0 0 0 -1.3072 -0.4820 0.4439 C 0 0 0 0 0 0 -1.9759 -0.2488 1.6761 C 0 0 0 0 0 0 -3.1482 -0.9646 2.0108 C 0 0 0 0 0 0 -3.6228 -1.9093 1.0879 C 0 0 0 0 0 0 -2.9753 -2.1415 -0.1077 C 0 0 0 0 0 0 -1.8099 -1.4448 -0.4639 C 0 0 0 0 0 0 -3.6379 -3.0981 -0.8055 O 0 0 0 0 0 0 -4.7337 -3.4657 -0.0068 C 0 0 0 0 0 0 -4.7125 -2.7125 1.1786 O 0 0 0 0 0 0 3.6001 0.1517 1.5002 C 0 0 0 0 0 0 3.7356 -1.1722 1.5925 F 0 0 0 0 0 0 4.7790 0.6460 1.1197 F 0 0 0 0 0 0 3.2958 0.6292 2.7083 F 0 0 0 0 0 0 12.0682 9.4123 -3.3197 H 0 0 0 0 0 0 10.9569 8.1965 -3.9426 H 0 0 0 0 0 0 10.4252 9.8675 -3.7592 H 0 0 0 0 0 0 10.6901 9.6719 -1.2645 H 0 0 0 0 0 0 11.2165 8.0155 -1.4438 H 0 0 0 0 0 0 8.9800 7.4206 -2.4370 H 0 0 0 0 0 0 8.4601 9.0765 -2.2499 H 0 0 0 0 0 0 8.7165 8.8965 0.2384 H 0 0 0 0 0 0 9.2721 7.2428 0.0687 H 0 0 0 0 0 0 7.4504 5.4220 -0.0122 H 0 0 0 0 0 0 4.1947 8.2362 -0.5809 H 0 0 0 0 0 0 4.8891 4.3455 0.0576 H 0 0 0 0 0 0 0.3908 4.6092 0.0261 H 0 0 0 0 0 0 1.0086 -0.2236 1.9060 H 0 0 0 0 0 0 1.2980 -1.3440 0.6028 H 0 0 0 0 0 0 -1.1024 2.1047 0.2745 H 0 0 0 0 0 0 -1.5839 0.4808 2.3705 H 0 0 0 0 0 0 -3.6631 -0.7949 2.9448 H 0 0 0 0 0 0 -1.3208 -1.6455 -1.4054 H 0 0 0 0 0 0 -5.6614 -3.2719 -0.5466 H 0 0 0 0 0 0 -4.6716 -4.5277 0.2337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 M END > ZINC02881932 > 18_R_16_33_20_19 > 21_S_23_24_20_22 > 6.57887 > 8.29835e-05 > 1 > 18_R_16_33_20_19 > 21_S_23_24_20_22 $$$$ ZINC02884356 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.2389 -6.0462 -0.9064 C 0 0 0 0 0 0 6.8594 -5.6379 0.3450 N 0 0 0 0 0 0 7.8771 -6.2112 1.0294 C 0 0 0 0 0 0 8.1504 -5.5720 2.1727 N 0 0 0 0 0 0 7.2830 -4.5100 2.2343 N 0 0 0 0 0 0 6.5450 -4.5864 1.1273 C 0 0 0 0 0 0 5.2664 -3.4493 0.6969 S 0 0 0 0 0 0 5.4793 -2.2420 2.0534 C 0 0 0 0 0 0 4.5327 -1.0423 2.0012 C 0 0 0 0 0 0 4.7269 -0.1009 2.7651 O 0 0 0 0 0 0 3.5364 -1.1015 1.0999 N 0 0 0 0 0 0 2.5082 -0.1640 0.8055 C 0 0 0 0 0 0 2.1558 0.9133 1.6543 C 0 0 0 0 0 0 1.1176 1.7931 1.2925 C 0 0 0 0 0 0 0.4160 1.6105 0.0872 C 0 0 0 0 0 0 0.7405 0.5149 -0.7531 C 0 0 0 0 0 0 1.7870 -0.3554 -0.3928 C 0 0 0 0 0 0 0.0571 0.2847 -1.9258 O 0 0 0 0 0 0 -1.1793 0.9824 -2.0322 C 0 0 0 0 0 0 -0.9817 2.4467 -1.6102 C 0 0 0 0 0 0 -0.5825 2.4969 -0.2451 O 0 0 0 0 0 0 8.6148 -7.4088 0.6225 C 0 0 0 0 0 0 9.1012 -7.5087 -0.6996 C 0 0 0 0 0 0 9.7897 -8.6592 -1.1238 C 0 0 0 0 0 0 10.0044 -9.7224 -0.2293 C 0 0 0 0 0 0 9.5365 -9.6291 1.0947 C 0 0 0 0 0 0 8.8515 -8.4767 1.5272 C 0 0 0 0 0 0 8.4330 -8.4276 2.8262 O 0 0 0 0 0 0 10.4618 -8.7827 -3.0226 Br 0 0 0 0 0 0 6.7023 -5.5137 -1.7371 H 0 0 0 0 0 0 6.3507 -7.1201 -1.0557 H 0 0 0 0 0 0 5.1724 -5.8209 -0.8909 H 0 0 0 0 0 0 6.5035 -1.8669 2.0410 H 0 0 0 0 0 0 5.3356 -2.7444 3.0106 H 0 0 0 0 0 0 3.5690 -1.9269 0.5192 H 0 0 0 0 0 0 2.6636 1.0877 2.5907 H 0 0 0 0 0 0 0.8623 2.6178 1.9411 H 0 0 0 0 0 0 2.0259 -1.1767 -1.0516 H 0 0 0 0 0 0 -1.5279 0.9278 -3.0635 H 0 0 0 0 0 0 -1.9330 0.4980 -1.4097 H 0 0 0 0 0 0 -0.2305 2.9329 -2.2344 H 0 0 0 0 0 0 -1.9104 3.0053 -1.7272 H 0 0 0 0 0 0 8.9516 -6.6997 -1.3985 H 0 0 0 0 0 0 10.5325 -10.6054 -0.5578 H 0 0 0 0 0 0 9.7095 -10.4422 1.7851 H 0 0 0 0 0 0 8.2358 -7.5434 3.1183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC02884356 > 1.81075 > 0.000139897 > 1 $$$$ ZINC02885230 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6542 4.2395 8.8462 C 0 0 0 0 0 0 -2.2184 4.0386 7.3938 C 0 0 0 0 0 0 -2.4584 2.6848 7.0391 O 0 0 0 0 0 0 -2.1301 2.2728 5.7661 C 0 0 0 0 0 0 -2.3705 0.9219 5.4516 C 0 0 0 0 0 0 -2.0674 0.4085 4.1762 C 0 0 0 0 0 0 -1.5068 1.2477 3.1848 C 0 0 0 0 0 0 -1.2737 2.6039 3.4934 C 0 0 0 0 0 0 -1.5776 3.1145 4.7703 C 0 0 0 0 0 0 -1.1857 0.8168 1.8689 N 0 0 0 0 0 0 -1.0542 -0.4256 1.3712 C 0 0 0 0 0 0 -1.1941 -1.4569 2.0226 O 0 0 0 0 0 0 -0.6977 -0.5333 -0.1119 C 0 0 0 0 0 0 -0.2231 1.0440 -0.9058 S 0 0 0 0 0 0 0.1316 0.4474 -2.5281 C 0 0 0 0 0 0 -0.0733 -0.8052 -2.9341 N 0 0 0 0 0 0 0.3385 -0.8403 -4.2430 N 0 0 0 0 0 0 0.7674 0.3937 -4.5323 C 0 0 0 0 0 0 0.6385 1.2459 -3.4883 N 0 0 0 0 0 0 0.9484 2.6654 -3.4079 C 0 0 0 0 0 0 1.2889 0.7357 -5.8571 C 0 0 0 0 0 0 2.4969 1.4597 -5.9618 C 0 0 0 0 0 0 3.0059 1.8240 -7.2211 C 0 0 0 0 0 0 2.3151 1.4647 -8.3917 C 0 0 0 0 0 0 1.1174 0.7314 -8.3010 C 0 0 0 0 0 0 0.6057 0.3584 -7.0427 C 0 0 0 0 0 0 -0.5506 -0.3675 -7.0089 O 0 0 0 0 0 0 4.7267 2.8713 -7.3424 Br 0 0 0 0 0 0 -3.7139 4.0154 8.9693 H 0 0 0 0 0 0 -2.0940 3.5854 9.5147 H 0 0 0 0 0 0 -2.4886 5.2683 9.1658 H 0 0 0 0 0 0 -1.1584 4.2769 7.2926 H 0 0 0 0 0 0 -2.7848 4.7085 6.7450 H 0 0 0 0 0 0 -2.7958 0.2695 6.2000 H 0 0 0 0 0 0 -2.2818 -0.6318 3.9848 H 0 0 0 0 0 0 -0.8530 3.2685 2.7533 H 0 0 0 0 0 0 -1.3773 4.1572 4.9606 H 0 0 0 0 0 0 -0.9753 1.5420 1.1992 H 0 0 0 0 0 0 -1.5550 -0.9582 -0.6351 H 0 0 0 0 0 0 0.1223 -1.2454 -0.2130 H 0 0 0 0 0 0 1.9542 2.7999 -3.0095 H 0 0 0 0 0 0 0.8833 3.1269 -4.3932 H 0 0 0 0 0 0 0.2370 3.1714 -2.7550 H 0 0 0 0 0 0 3.0445 1.7385 -5.0744 H 0 0 0 0 0 0 2.7076 1.7466 -9.3577 H 0 0 0 0 0 0 0.5911 0.4470 -9.2009 H 0 0 0 0 0 0 -0.6845 -0.8119 -6.1778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 M END > ZINC02885230 > -7.6487 > 0.0001093 > 1 $$$$ ZINC02886472 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.6481 3.5198 7.2833 C 0 0 0 0 0 0 -2.5535 4.0271 6.3511 C 0 0 0 0 0 0 -1.9482 5.0543 6.6538 O 0 0 0 0 0 0 -2.2736 3.2433 5.1134 C 0 0 0 0 0 0 -1.2556 3.6785 4.2363 C 0 0 0 0 0 0 -0.9650 2.9613 3.0597 C 0 0 0 0 0 0 -1.6818 1.7906 2.7370 C 0 0 0 0 0 0 -2.7097 1.3567 3.6075 C 0 0 0 0 0 0 -2.9996 2.0746 4.7846 C 0 0 0 0 0 0 -1.3356 1.1322 1.5258 N 0 0 0 0 0 0 -1.6551 -0.0970 1.0836 C 0 0 0 0 0 0 -2.3436 -0.9041 1.7021 O 0 0 0 0 0 0 -1.1044 -0.4951 -0.2863 C 0 0 0 0 0 0 0.1176 0.6674 -0.9923 S 0 0 0 0 0 0 0.4877 -0.1876 -2.4907 C 0 0 0 0 0 0 -0.1299 -1.2949 -2.9011 N 0 0 0 0 0 0 0.4623 -1.6263 -4.0943 N 0 0 0 0 0 0 1.3992 -0.6971 -4.3166 C 0 0 0 0 0 0 1.4398 0.2422 -3.3425 N 0 0 0 0 0 0 2.2783 1.4265 -3.2323 C 0 0 0 0 0 0 2.2453 -0.7287 -5.5112 C 0 0 0 0 0 0 3.6401 -0.5513 -5.3789 C 0 0 0 0 0 0 4.4721 -0.5508 -6.5126 C 0 0 0 0 0 0 3.9198 -0.7323 -7.7927 C 0 0 0 0 0 0 2.5330 -0.9236 -7.9364 C 0 0 0 0 0 0 1.6952 -0.9312 -6.8040 C 0 0 0 0 0 0 0.3588 -1.1382 -6.9948 O 0 0 0 0 0 0 6.4604 -0.2811 -6.2972 Br 0 0 0 0 0 0 -3.4109 2.5168 7.6366 H 0 0 0 0 0 0 -3.7372 4.1767 8.1483 H 0 0 0 0 0 0 -4.6072 3.4998 6.7668 H 0 0 0 0 0 0 -0.6894 4.5710 4.4656 H 0 0 0 0 0 0 -0.1795 3.3205 2.4108 H 0 0 0 0 0 0 -3.2976 0.4770 3.3931 H 0 0 0 0 0 0 -3.7898 1.7073 5.4220 H 0 0 0 0 0 0 -0.7154 1.6333 0.9066 H 0 0 0 0 0 0 -1.9460 -0.5956 -0.9724 H 0 0 0 0 0 0 -0.6481 -1.4817 -0.1949 H 0 0 0 0 0 0 3.1617 1.1970 -2.6363 H 0 0 0 0 0 0 2.5856 1.7701 -4.2200 H 0 0 0 0 0 0 1.7276 2.2365 -2.7538 H 0 0 0 0 0 0 4.0829 -0.4173 -4.4036 H 0 0 0 0 0 0 4.5608 -0.7304 -8.6620 H 0 0 0 0 0 0 2.1093 -1.0723 -8.9193 H 0 0 0 0 0 0 -0.0918 -1.4033 -6.1994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC02886472 > -0.976711 > 0.000122627 > 1 $$$$ ZINC02887732 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.8306 6.9208 9.8795 C 0 0 0 0 0 0 -6.6639 6.1530 8.8742 C 0 0 0 0 0 0 -6.8585 6.6668 7.5771 C 0 0 0 0 0 0 -7.6314 5.9507 6.6450 C 0 0 0 0 0 0 -8.2144 4.7164 7.0030 C 0 0 0 0 0 0 -8.0117 4.1894 8.3029 C 0 0 0 0 0 0 -7.2383 4.9165 9.2317 C 0 0 0 0 0 0 -8.6067 2.8541 8.7194 C 0 0 0 0 0 0 -8.9986 4.0287 6.0498 N 0 0 0 0 0 0 -10.3394 3.8965 6.0309 C 0 0 0 0 0 0 -10.7118 3.1207 5.0009 N 0 0 0 0 0 0 -9.5512 2.7494 4.3381 N 0 0 0 0 0 0 -8.5449 3.3172 5.0079 C 0 0 0 0 0 0 -6.8328 3.1526 4.6132 S 0 0 0 0 0 0 -6.9756 2.0720 3.1475 C 0 0 0 0 0 0 -5.6450 1.6898 2.4980 C 0 0 0 0 0 0 -5.6581 1.0089 1.4757 O 0 0 0 0 0 0 -4.5301 2.1300 3.0993 N 0 0 0 0 0 0 -3.1899 1.9257 2.7191 C 0 0 0 0 0 0 -2.2292 2.4659 3.4710 N 0 0 0 0 0 0 -0.9518 2.1834 2.9790 C 0 0 0 0 0 0 -0.9644 1.4184 1.8385 C 0 0 0 0 0 0 -2.5851 1.0191 1.3333 S 0 0 0 0 0 0 0.2469 2.7113 3.7001 C 0 0 0 0 0 0 -11.2964 4.4576 6.9908 C 0 0 0 0 0 0 -11.1770 5.8057 7.3990 C 0 0 0 0 0 0 -12.0627 6.3511 8.3481 C 0 0 0 0 0 0 -13.0808 5.5512 8.8982 C 0 0 0 0 0 0 -13.2157 4.2105 8.4929 C 0 0 0 0 0 0 -12.3361 3.6620 7.5396 C 0 0 0 0 0 0 -12.5154 2.3576 7.1732 O 0 0 0 0 0 0 -4.7942 6.5841 9.8439 H 0 0 0 0 0 0 -5.8515 7.9907 9.6705 H 0 0 0 0 0 0 -6.2064 6.7696 10.8919 H 0 0 0 0 0 0 -6.4155 7.6100 7.2911 H 0 0 0 0 0 0 -7.7751 6.3535 5.6526 H 0 0 0 0 0 0 -7.0809 4.5229 10.2259 H 0 0 0 0 0 0 -8.4725 2.1042 7.9394 H 0 0 0 0 0 0 -8.1309 2.4750 9.6240 H 0 0 0 0 0 0 -9.6732 2.9576 8.9202 H 0 0 0 0 0 0 -7.5913 2.5673 2.3958 H 0 0 0 0 0 0 -7.4922 1.1533 3.4275 H 0 0 0 0 0 0 -4.6691 2.6823 3.9316 H 0 0 0 0 0 0 -0.1242 1.0629 1.2618 H 0 0 0 0 0 0 1.1739 2.4123 3.2109 H 0 0 0 0 0 0 0.2808 2.3430 4.7255 H 0 0 0 0 0 0 0.2313 3.8006 3.7407 H 0 0 0 0 0 0 -10.4009 6.4315 6.9850 H 0 0 0 0 0 0 -11.9597 7.3823 8.6550 H 0 0 0 0 0 0 -13.7622 5.9648 9.6276 H 0 0 0 0 0 0 -14.0019 3.5985 8.9113 H 0 0 0 0 0 0 -12.0765 2.1500 6.3545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 M END > ZINC02887732 > -5.26154 > 0.000101623 > 1 $$$$ ZINC02888387 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.2008 1.2903 -6.2428 C 0 0 0 0 0 0 -2.0061 0.5095 -4.9556 C 0 0 0 0 0 0 -2.1188 1.1767 -3.7185 C 0 0 0 0 0 0 -1.9443 0.4758 -2.5115 C 0 0 0 0 0 0 -1.6479 -0.9030 -2.5273 C 0 0 0 0 0 0 -1.5463 -1.5734 -3.7633 C 0 0 0 0 0 0 -1.7201 -0.8763 -4.9779 C 0 0 0 0 0 0 -1.5973 -1.6271 -6.2921 C 0 0 0 0 0 0 -1.4555 -1.5940 -1.3905 N 0 0 0 0 0 0 -0.7580 -1.0501 0.0885 S 0 0 0 0 0 0 -0.3233 -2.2714 0.7807 O 0 0 0 0 0 0 -1.7589 -0.1585 0.6936 O 0 0 0 0 0 0 0.6770 -0.0935 -0.4299 C 0 0 0 0 0 0 0.6844 1.2890 -0.1518 C 0 0 0 0 0 0 1.7766 2.0954 -0.5379 C 0 0 0 0 0 0 2.8600 1.5030 -1.2269 C 0 0 0 0 0 0 2.8517 0.1226 -1.5100 C 0 0 0 0 0 0 1.7646 -0.6844 -1.1179 C 0 0 0 0 0 0 1.8060 -2.3633 -1.5308 Cl 0 0 0 0 0 0 1.7442 3.5690 -0.2580 C 0 0 0 0 0 0 0.6846 4.1887 -0.2438 O 0 0 0 0 0 0 2.9224 4.1285 0.0290 N 0 0 0 0 0 0 3.0960 5.5336 0.3581 C 0 0 0 0 0 0 4.5617 5.9271 0.3566 C 0 0 0 0 0 0 5.1092 6.6295 1.4624 C 0 0 0 0 0 0 6.4738 6.9996 1.4801 C 0 0 0 0 0 0 7.2612 6.6517 0.3716 C 0 0 0 0 0 0 6.7330 5.9732 -0.7067 C 0 0 0 0 0 0 5.3821 5.5950 -0.7503 C 0 0 0 0 0 0 7.7018 5.7662 -1.6335 O 0 0 0 0 0 0 8.8678 6.3456 -1.1051 C 0 0 0 0 0 0 8.5788 6.8927 0.1560 O 0 0 0 0 0 0 -3.0386 0.8861 -6.8112 H 0 0 0 0 0 0 -2.4097 2.3417 -6.0431 H 0 0 0 0 0 0 -1.3042 1.2396 -6.8605 H 0 0 0 0 0 0 -2.3456 2.2325 -3.6839 H 0 0 0 0 0 0 -2.0511 1.0098 -1.5784 H 0 0 0 0 0 0 -1.3231 -2.6302 -3.7848 H 0 0 0 0 0 0 -2.5286 -1.5645 -6.8554 H 0 0 0 0 0 0 -0.7954 -1.2065 -6.8990 H 0 0 0 0 0 0 -1.3756 -2.6823 -6.1309 H 0 0 0 0 0 0 -1.3889 -2.5938 -1.4867 H 0 0 0 0 0 0 -0.1590 1.7332 0.3591 H 0 0 0 0 0 0 3.6952 2.1019 -1.5615 H 0 0 0 0 0 0 3.6785 -0.3223 -2.0447 H 0 0 0 0 0 0 3.7396 3.5409 0.0584 H 0 0 0 0 0 0 2.5666 6.1560 -0.3663 H 0 0 0 0 0 0 2.6463 5.7307 1.3328 H 0 0 0 0 0 0 4.4844 6.8872 2.3057 H 0 0 0 0 0 0 6.9009 7.5331 2.3164 H 0 0 0 0 0 0 4.9887 5.0735 -1.6103 H 0 0 0 0 0 0 9.2199 7.1331 -1.7727 H 0 0 0 0 0 0 9.6429 5.5849 -1.0051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02888387 > -6.74361 > 5.70276e-05 > 1 $$$$ ZINC02891920 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.7682 12.3822 -2.1854 C 0 0 0 0 0 0 5.7846 10.8702 -2.0972 C 0 0 0 0 0 0 5.9011 10.2356 -0.8448 C 0 0 0 0 0 0 5.9216 8.8302 -0.7595 C 0 0 0 0 0 0 5.8342 8.0405 -1.9316 C 0 0 0 0 0 0 5.7086 8.6843 -3.1815 C 0 0 0 0 0 0 5.6883 10.0897 -3.2659 C 0 0 0 0 0 0 5.8281 6.6182 -1.9306 N 0 0 0 0 0 0 6.2159 5.7624 -0.9681 C 0 0 0 0 0 0 6.6960 6.0955 0.1124 O 0 0 0 0 0 0 6.0568 4.2780 -1.2883 C 0 0 0 0 0 0 5.3839 3.4963 -0.1391 C 0 0 2 0 0 0 5.7330 3.8420 0.8350 H 0 0 0 0 0 0 5.6798 2.0028 -0.2063 C 0 0 0 0 0 0 6.8236 1.5613 -0.2737 O 0 0 0 0 0 0 4.5973 1.2240 -0.1958 N 0 0 0 0 0 0 3.3524 1.8138 -0.1836 C 0 0 0 0 0 0 2.3028 1.0631 -0.1875 N 0 0 0 0 0 0 1.1284 1.8616 -0.1877 N 0 0 0 0 0 0 0.0612 1.1960 -0.0197 C 0 0 0 0 0 0 -1.3233 1.7389 0.0373 C 0 0 0 0 0 0 -2.3688 0.7969 0.1708 C 0 0 0 0 0 0 -3.7108 1.2047 0.2346 C 0 0 0 0 0 0 -4.0306 2.5685 0.1662 C 0 0 0 0 0 0 -3.0061 3.5224 0.0349 C 0 0 0 0 0 0 -1.6437 3.1273 -0.0302 C 0 0 0 0 0 0 -0.6209 4.0459 -0.1570 O 0 0 0 0 0 0 -0.9246 5.4327 -0.1582 C 0 0 0 0 0 0 -5.1766 -0.1699 0.4234 Br 0 0 0 0 0 0 3.5873 3.6163 -0.1790 S 0 0 0 0 0 0 6.7853 12.7642 -2.2762 H 0 0 0 0 0 0 5.1961 12.7172 -3.0510 H 0 0 0 0 0 0 5.3156 12.8188 -1.2945 H 0 0 0 0 0 0 5.9746 10.8217 0.0598 H 0 0 0 0 0 0 5.9988 8.3825 0.2197 H 0 0 0 0 0 0 5.6335 8.1073 -4.0913 H 0 0 0 0 0 0 5.5997 10.5651 -4.2320 H 0 0 0 0 0 0 5.5175 6.1916 -2.7878 H 0 0 0 0 0 0 7.0623 3.8937 -1.4668 H 0 0 0 0 0 0 5.5043 4.1333 -2.2170 H 0 0 0 0 0 0 4.6885 0.2227 -0.2243 H 0 0 0 0 0 0 0.1240 0.1090 0.0979 H 0 0 0 0 0 0 -2.1502 -0.2596 0.2252 H 0 0 0 0 0 0 -5.0634 2.8809 0.2148 H 0 0 0 0 0 0 -3.2981 4.5597 -0.0146 H 0 0 0 0 0 0 0.0032 6.0001 -0.2322 H 0 0 0 0 0 0 -1.5450 5.7050 -1.0130 H 0 0 0 0 0 0 -1.4213 5.7346 0.7648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02891920 > 12_R_30_14_11_13 > -18.7918 > 0.000158303 > 1 > 12_R_30_14_11_13 $$$$ ZINC02900145 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 7.0993 1.1584 -0.6349 C 0 0 0 0 0 0 6.0718 2.2847 -0.8007 C 0 0 0 0 0 0 4.6356 1.8203 -0.5196 C 0 0 0 0 0 0 3.6121 2.9507 -0.6868 C 0 0 0 0 0 0 2.3132 2.4523 -0.4129 O 0 0 0 0 0 0 1.2672 3.2788 -0.5031 C 0 0 0 0 0 0 1.3445 4.4680 -0.8054 O 0 0 0 0 0 0 0.1304 2.5541 -0.1893 N 0 0 0 0 0 0 -1.2151 3.0001 -0.1310 C 0 0 0 0 0 0 -1.6653 4.2045 -0.7273 C 0 0 0 0 0 0 -3.0208 4.5780 -0.6361 C 0 0 0 0 0 0 -3.9296 3.7476 0.0450 C 0 0 0 0 0 0 -3.4969 2.5449 0.6330 C 0 0 0 0 0 0 -2.1418 2.1710 0.5391 C 0 0 0 0 0 0 -5.6438 4.2415 0.2063 S 0 0 0 0 0 0 -5.9644 5.2820 -0.7814 O 0 0 0 0 0 0 -6.4825 3.0465 0.3733 O 0 0 0 0 0 0 -5.6754 5.0131 1.7397 N 0 0 0 0 0 0 -4.7975 5.9135 2.2095 C 0 0 0 0 0 0 -4.4727 7.0677 1.4652 C 0 0 0 0 0 0 -3.5417 7.9966 1.9686 C 0 0 0 0 0 0 -2.9334 7.7779 3.2197 C 0 0 0 0 0 0 -3.2587 6.6294 3.9670 C 0 0 0 0 0 0 -4.1887 5.6987 3.4648 C 0 0 0 0 0 0 -4.6403 3.9430 4.6076 I 0 0 0 0 0 0 8.1078 1.5184 -0.8410 H 0 0 0 0 0 0 7.0915 0.7611 0.3806 H 0 0 0 0 0 0 6.8969 0.3336 -1.3191 H 0 0 0 0 0 0 6.1356 2.6833 -1.8143 H 0 0 0 0 0 0 6.3283 3.1069 -0.1310 H 0 0 0 0 0 0 4.5713 1.4235 0.4944 H 0 0 0 0 0 0 4.3785 0.9998 -1.1908 H 0 0 0 0 0 0 3.6477 3.3460 -1.7033 H 0 0 0 0 0 0 3.8417 3.7728 -0.0071 H 0 0 0 0 0 0 0.3206 1.6015 0.0767 H 0 0 0 0 0 0 -0.9936 4.8572 -1.2645 H 0 0 0 0 0 0 -3.3676 5.4988 -1.0821 H 0 0 0 0 0 0 -4.2071 1.9186 1.1531 H 0 0 0 0 0 0 -1.8206 1.2452 0.9940 H 0 0 0 0 0 0 -6.0321 4.3850 2.4426 H 0 0 0 0 0 0 -4.9404 7.2514 0.5080 H 0 0 0 0 0 0 -3.2973 8.8786 1.3939 H 0 0 0 0 0 0 -2.2185 8.4907 3.6057 H 0 0 0 0 0 0 -2.7919 6.4578 4.9257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC02900145 > -26.7172 > 6.70064e-05 > 1 $$$$ ZINC02912073 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.6934 4.2118 -6.6674 C 0 0 0 0 0 0 -2.4550 4.7933 -5.2893 C 0 0 0 0 0 0 -3.4624 5.5555 -4.6591 C 0 0 0 0 0 0 -3.2397 6.0967 -3.3771 C 0 0 0 0 0 0 -2.0070 5.8776 -2.7330 C 0 0 0 0 0 0 -0.9963 5.1208 -3.3567 C 0 0 0 0 0 0 -1.2219 4.5777 -4.6369 C 0 0 0 0 0 0 -1.7477 6.5315 -1.0845 S 0 0 0 0 0 0 -2.5293 7.7657 -0.9202 O 0 0 0 0 0 0 -0.3216 6.4684 -0.7326 O 0 0 0 0 0 0 -2.5319 5.3845 -0.0814 N 0 0 0 0 0 0 -2.5431 4.0545 -0.2359 C 0 0 0 0 0 0 -1.3553 3.3416 -0.4937 C 0 0 0 0 0 0 -1.3934 1.9554 -0.7426 C 0 0 0 0 0 0 -2.6379 1.2861 -0.7300 C 0 0 0 0 0 0 -3.8237 1.9954 -0.4549 C 0 0 0 0 0 0 -3.7889 3.3828 -0.1964 C 0 0 0 0 0 0 -4.9351 4.0613 0.0614 N 0 0 0 0 0 0 -6.1919 3.8537 -0.6494 C 0 0 0 0 0 0 -7.2093 4.7787 0.0141 C 0 0 0 0 0 0 -6.7171 4.8448 1.4536 C 0 0 0 0 0 0 -5.1977 4.7873 1.3030 C 0 0 0 0 0 0 -0.1249 1.2305 -1.0761 C 0 0 0 0 0 0 0.7683 1.7754 -1.7200 O 0 0 0 0 0 0 -0.0257 -0.0074 -0.5839 N 0 0 0 0 0 0 1.1350 -0.8649 -0.7555 C 0 0 0 0 0 0 0.8069 -2.2848 -0.4285 C 0 0 0 0 0 0 -0.2193 -3.0471 -0.9283 C 0 0 0 0 0 0 -0.2483 -4.3686 -0.3939 C 0 0 0 0 0 0 0.7571 -4.5963 0.5084 C 0 0 0 0 0 0 1.7632 -3.1898 0.7171 S 0 0 0 0 0 0 -2.3651 4.9144 -7.4338 H 0 0 0 0 0 0 -2.1423 3.2799 -6.7974 H 0 0 0 0 0 0 -3.7515 4.0007 -6.8251 H 0 0 0 0 0 0 -4.4077 5.7274 -5.1536 H 0 0 0 0 0 0 -4.0042 6.6762 -2.8804 H 0 0 0 0 0 0 -0.0587 4.9523 -2.8457 H 0 0 0 0 0 0 -0.4445 3.9945 -5.1100 H 0 0 0 0 0 0 -3.4827 5.6708 0.0992 H 0 0 0 0 0 0 -0.4063 3.8598 -0.5224 H 0 0 0 0 0 0 -2.6961 0.2290 -0.9446 H 0 0 0 0 0 0 -4.7606 1.4603 -0.4395 H 0 0 0 0 0 0 -6.0875 4.0672 -1.7143 H 0 0 0 0 0 0 -6.5135 2.8171 -0.5445 H 0 0 0 0 0 0 -8.2341 4.4169 -0.0740 H 0 0 0 0 0 0 -7.1599 5.7696 -0.4397 H 0 0 0 0 0 0 -7.0664 3.9700 2.0038 H 0 0 0 0 0 0 -7.0576 5.7348 1.9840 H 0 0 0 0 0 0 -4.7282 4.3027 2.1611 H 0 0 0 0 0 0 -4.8000 5.8006 1.2349 H 0 0 0 0 0 0 -0.7781 -0.3528 -0.0112 H 0 0 0 0 0 0 1.4982 -0.8029 -1.7832 H 0 0 0 0 0 0 1.9418 -0.5012 -0.1172 H 0 0 0 0 0 0 -0.9406 -2.7053 -1.6567 H 0 0 0 0 0 0 -0.9933 -5.0946 -0.6877 H 0 0 0 0 0 0 0.9736 -5.5002 1.0607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 M END > ZINC02912073 > -25.0237 > 8.23339e-05 > 1 $$$$ ZINC02925588 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 1.0938 -1.9972 -1.0949 C 0 0 0 0 0 0 2.2721 -2.6320 -1.5509 C 0 0 0 0 0 0 3.4893 -2.2526 -0.9643 C 0 0 0 0 0 0 3.5475 -1.2950 0.0266 C 0 0 0 0 0 0 2.3934 -0.6500 0.4977 C 0 0 0 0 0 0 1.1488 -1.0074 -0.0783 C 0 0 0 0 0 0 -0.1273 -0.3357 0.3955 C 0 0 0 0 0 0 0.0050 1.1119 0.4198 N 0 0 0 0 0 0 -0.9105 1.9336 0.9407 C 0 0 0 0 0 0 -1.9508 1.5232 1.4500 O 0 0 0 0 0 0 -0.6112 3.4376 0.8806 C 0 0 0 0 0 0 -0.5573 4.0450 2.2961 C 0 0 0 0 0 0 -0.2757 5.5562 2.2500 C 0 0 0 0 0 0 -1.3166 6.3077 1.3926 C 0 0 0 0 0 0 -1.3868 5.6879 -0.0170 C 0 0 0 0 0 0 -1.6675 4.1764 0.0356 C 0 0 0 0 0 0 -1.0567 7.8344 1.3013 C 0 0 0 0 0 0 -1.0409 8.5223 2.6225 N 0 0 0 0 0 0 -2.2780 8.7559 3.1752 C 0 0 0 0 0 0 -3.3538 8.4597 2.6504 O 0 0 0 0 0 0 -2.2502 9.4090 4.4853 C 0 0 0 0 0 0 -1.1119 9.7753 5.1052 C 0 0 0 0 0 0 -1.2836 10.3982 6.3728 C 0 0 0 0 0 0 -2.6207 10.4886 6.6888 C 0 0 0 0 0 0 -3.6524 9.8116 5.4318 S 0 0 0 0 0 0 0.0922 9.5037 4.4338 N 0 0 0 0 0 0 0.9642 9.7713 4.8658 H 0 0 0 0 0 0 0.1693 8.8962 3.2130 C 0 0 0 0 0 0 1.7128 8.6915 2.6114 S 0 0 0 0 0 0 4.8352 -1.1220 0.4172 O 0 0 0 0 0 0 5.5951 -2.0098 -0.3627 C 0 0 0 0 0 0 4.7388 -2.7112 -1.2277 O 0 0 0 0 0 0 0.1449 -2.2732 -1.5320 H 0 0 0 0 0 0 2.2415 -3.3850 -2.3244 H 0 0 0 0 0 0 2.4620 0.0900 1.2815 H 0 0 0 0 0 0 -0.3655 -0.7031 1.3957 H 0 0 0 0 0 0 -0.9653 -0.6072 -0.2489 H 0 0 0 0 0 0 0.8336 1.5074 0.0050 H 0 0 0 0 0 0 0.3633 3.5798 0.4110 H 0 0 0 0 0 0 -1.5029 3.8682 2.8123 H 0 0 0 0 0 0 0.2108 3.5461 2.8885 H 0 0 0 0 0 0 0.7246 5.7269 1.8498 H 0 0 0 0 0 0 -0.2717 5.9425 3.2691 H 0 0 0 0 0 0 -2.2933 6.1554 1.8555 H 0 0 0 0 0 0 -0.4502 5.8663 -0.5473 H 0 0 0 0 0 0 -2.1677 6.1790 -0.5993 H 0 0 0 0 0 0 -1.6886 3.7708 -0.9767 H 0 0 0 0 0 0 -2.6622 4.0064 0.4524 H 0 0 0 0 0 0 -0.1605 8.0116 0.7090 H 0 0 0 0 0 0 -1.8348 8.2828 0.6794 H 0 0 0 0 0 0 -0.4653 10.7457 6.9878 H 0 0 0 0 0 0 -3.0712 10.9085 7.5779 H 0 0 0 0 0 0 6.1150 -2.7145 0.2874 H 0 0 0 0 0 0 6.3269 -1.4502 -0.9465 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02925588 > 19.7261 > 9.15204e-05 > 1 $$$$ ZINC02932470 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.5872 7.5510 4.6490 C 0 0 0 0 0 0 0.5691 7.1499 3.2991 C 0 0 0 0 0 0 1.0887 5.8946 2.9171 C 0 0 0 0 0 0 1.6595 5.0583 3.9049 C 0 0 0 0 0 0 1.6791 5.4609 5.2543 C 0 0 0 0 0 0 1.1327 6.7035 5.6362 C 0 0 0 0 0 0 1.1469 7.1301 7.1014 C 0 0 0 0 0 0 -0.2058 7.3470 7.6804 N 0 0 0 0 0 0 -0.6502 8.6471 7.7043 C 0 0 0 0 0 0 0.0101 9.6299 7.3605 O 0 0 0 0 0 0 -2.0264 8.8153 8.1762 C 0 0 0 0 0 0 -2.8121 7.7869 8.5492 C 0 0 0 0 0 0 -4.1225 8.1450 8.9722 C 0 0 0 0 0 0 -4.2965 9.5090 8.9007 C 0 0 0 0 0 0 -2.8560 10.3374 8.3162 S 0 0 0 0 0 0 -2.2499 6.5013 8.4784 N 0 0 0 0 0 0 -2.8082 5.7069 8.7545 H 0 0 0 0 0 0 -0.9731 6.2453 8.0661 C 0 0 0 0 0 0 -0.5100 4.6418 8.1143 S 0 0 0 0 0 0 1.0652 5.4860 1.4726 C 0 0 0 0 0 0 1.1151 6.3169 0.5681 O 0 0 0 0 0 0 0.9163 4.1774 1.2494 N 0 0 0 0 0 0 0.8351 3.5784 -0.0717 C 0 0 0 0 0 0 0.9729 2.0685 -0.0080 C 0 0 0 0 0 0 2.0617 1.4818 0.6916 C 0 0 0 0 0 0 2.2027 0.0770 0.7634 C 0 0 0 0 0 0 1.2353 -0.7110 0.1208 C 0 0 0 0 0 0 0.1789 -0.1458 -0.5627 C 0 0 0 0 0 0 0.0156 1.2458 -0.6497 C 0 0 0 0 0 0 -0.6000 -1.1256 -1.0865 O 0 0 0 0 0 0 0.0035 -2.3374 -0.7113 C 0 0 0 0 0 0 1.1535 -2.0633 0.0475 O 0 0 0 0 0 0 0.1899 8.5194 4.9169 H 0 0 0 0 0 0 0.1548 7.8103 2.5499 H 0 0 0 0 0 0 2.0942 4.1059 3.6396 H 0 0 0 0 0 0 2.1090 4.8055 5.9986 H 0 0 0 0 0 0 1.7067 6.4054 7.6939 H 0 0 0 0 0 0 1.7760 8.0195 7.1686 H 0 0 0 0 0 0 -4.8647 7.4308 9.3002 H 0 0 0 0 0 0 -5.1768 10.0851 9.1513 H 0 0 0 0 0 0 0.8162 3.5718 2.0479 H 0 0 0 0 0 0 1.6268 3.9745 -0.7109 H 0 0 0 0 0 0 -0.1135 3.8588 -0.5327 H 0 0 0 0 0 0 2.7984 2.1110 1.1706 H 0 0 0 0 0 0 3.0270 -0.3797 1.2909 H 0 0 0 0 0 0 -0.8203 1.6641 -1.1907 H 0 0 0 0 0 0 0.2799 -2.9000 -1.6038 H 0 0 0 0 0 0 -0.6958 -2.9258 -0.1162 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02932470 > 9.24476 > 0.000102605 > 1 $$$$ ZINC02938424 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.3557 -1.0714 -1.0793 C 0 0 0 0 0 0 -2.1719 -0.3136 -0.9981 C 0 0 0 0 0 0 -2.2152 1.0233 -0.5391 C 0 0 0 0 0 0 -3.4579 1.5958 -0.1939 C 0 0 0 0 0 0 -4.6477 0.8466 -0.2870 C 0 0 0 0 0 0 -4.5884 -0.4958 -0.7194 C 0 0 0 0 0 0 -5.8117 1.4300 0.0461 N 0 0 0 0 0 0 -7.3823 1.1700 -0.6115 S 0 0 0 0 0 0 -7.7810 -0.1836 -0.1991 O 0 0 0 0 0 0 -8.1524 2.3565 -0.2145 O 0 0 0 0 0 0 -7.1032 1.2142 -2.3814 C 0 0 0 0 0 0 -6.8671 2.4515 -3.0123 C 0 0 0 0 0 0 -6.6255 2.4909 -4.4009 C 0 0 0 0 0 0 -6.6215 1.2966 -5.1494 C 0 0 0 0 0 0 -6.8605 0.0613 -4.5142 C 0 0 0 0 0 0 -7.1023 0.0175 -3.1258 C 0 0 0 0 0 0 -6.2718 1.3546 -7.1361 Br 0 0 0 0 0 0 -0.9717 1.8576 -0.4566 C 0 0 0 0 0 0 -1.0081 3.0718 -0.6414 O 0 0 0 0 0 0 0.1411 1.2034 -0.1064 N 0 0 0 0 0 0 1.4392 1.8421 0.0603 C 0 0 0 0 0 0 2.5065 0.8136 0.4676 C 0 0 0 0 0 0 3.8672 1.4442 0.7114 C 0 0 0 0 0 0 4.3817 1.5679 1.9505 C 0 0 0 0 0 0 5.7520 2.1490 2.2517 C 0 0 0 0 0 0 6.6362 2.2420 0.9972 C 0 0 0 0 0 0 5.8428 2.7856 -0.1969 C 0 0 0 0 0 0 4.6379 1.8865 -0.5281 C 0 0 0 0 0 0 -3.3212 -2.0964 -1.4194 H 0 0 0 0 0 0 -1.2371 -0.7650 -1.2985 H 0 0 0 0 0 0 -3.4845 2.6255 0.1359 H 0 0 0 0 0 0 -5.4828 -1.0993 -0.7736 H 0 0 0 0 0 0 -5.7451 2.3098 0.5312 H 0 0 0 0 0 0 -6.8722 3.3590 -2.4260 H 0 0 0 0 0 0 -6.4420 3.4341 -4.8947 H 0 0 0 0 0 0 -6.8570 -0.8497 -5.0947 H 0 0 0 0 0 0 -7.2857 -0.9238 -2.6282 H 0 0 0 0 0 0 0.0611 0.2170 0.0796 H 0 0 0 0 0 0 1.7115 2.3375 -0.8729 H 0 0 0 0 0 0 1.3605 2.6225 0.8199 H 0 0 0 0 0 0 2.1868 0.2997 1.3754 H 0 0 0 0 0 0 2.6131 0.0461 -0.3003 H 0 0 0 0 0 0 3.8051 1.2514 2.8080 H 0 0 0 0 0 0 5.6105 3.1383 2.6885 H 0 0 0 0 0 0 6.2449 1.5369 3.0077 H 0 0 0 0 0 0 7.5038 2.8720 1.1975 H 0 0 0 0 0 0 7.0249 1.2530 0.7495 H 0 0 0 0 0 0 5.4919 3.7922 0.0356 H 0 0 0 0 0 0 6.4883 2.8802 -1.0709 H 0 0 0 0 0 0 4.9771 0.9903 -1.0488 H 0 0 0 0 0 0 3.9789 2.4156 -1.2160 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02938424 > -18.2824 > 5.38921e-05 > 1 $$$$ ZINC02941627 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.9176 2.0812 0.2667 C 0 0 0 0 0 0 -0.4667 1.7074 -0.2784 C 0 0 0 0 0 0 -0.5582 0.3068 -0.5016 O 0 0 0 0 0 0 -0.9727 -0.5276 0.4728 C 0 0 0 0 0 0 -1.2697 -0.1142 1.5978 O 0 0 0 0 0 0 -0.9813 -1.9533 0.0823 C 0 0 0 0 0 0 -1.0045 -2.4589 -1.2771 C 0 0 0 0 0 0 -0.9450 -3.8348 -1.3284 C 0 0 0 0 0 0 -0.8899 -4.5283 0.2642 S 0 0 0 0 0 0 -0.9711 -2.9616 1.0369 C 0 0 0 0 0 0 -0.9964 -2.7964 2.3913 N 0 0 0 0 0 0 -1.0009 -3.7028 3.3859 C 0 0 0 0 0 0 -1.0317 -4.9211 3.2204 O 0 0 0 0 0 0 -1.0256 -3.1611 4.7638 C 0 0 0 0 0 0 -1.2688 -3.8005 5.9524 C 0 0 0 0 0 0 -1.1901 -2.9364 7.0854 C 0 0 0 0 0 0 -0.8799 -1.6442 6.7487 C 0 0 0 0 0 0 -0.6729 -1.4637 5.0268 S 0 0 0 0 0 0 -0.8726 -4.7937 -2.4591 C 0 0 0 0 0 0 -0.3324 -4.4601 -3.5115 O 0 0 0 0 0 0 -1.4884 -5.9746 -2.2653 N 0 0 0 0 0 0 -1.6018 -7.0992 -3.1293 C 0 0 0 0 0 0 -2.5374 -8.1001 -2.7543 C 0 0 0 0 0 0 -2.7169 -9.2631 -3.5369 C 0 0 0 0 0 0 -1.9359 -9.4000 -4.6934 C 0 0 0 0 0 0 -1.0183 -8.4401 -5.0633 C 0 0 0 0 0 0 -0.8202 -7.2755 -4.3043 C 0 0 0 0 0 0 -0.3984 -8.8235 -6.2086 O 0 0 0 0 0 0 -0.9604 -10.0631 -6.5540 C 0 0 0 0 0 0 -1.9237 -10.4147 -5.5940 O 0 0 0 0 0 0 -1.0962 -1.6156 -2.5279 C 0 0 0 0 0 0 1.1016 1.6137 1.2345 H 0 0 0 0 0 0 1.7065 1.7649 -0.4160 H 0 0 0 0 0 0 1.0026 3.1598 0.3986 H 0 0 0 0 0 0 -0.6285 2.2113 -1.2314 H 0 0 0 0 0 0 -1.2548 2.0550 0.3917 H 0 0 0 0 0 0 -1.0298 -1.8341 2.7038 H 0 0 0 0 0 0 -1.4976 -4.8536 6.0346 H 0 0 0 0 0 0 -1.3595 -3.2917 8.0921 H 0 0 0 0 0 0 -0.7560 -0.7912 7.4012 H 0 0 0 0 0 0 -1.9421 -6.0633 -1.3698 H 0 0 0 0 0 0 -3.1315 -7.9828 -1.8598 H 0 0 0 0 0 0 -3.4291 -10.0247 -3.2569 H 0 0 0 0 0 0 -0.0816 -6.5592 -4.6293 H 0 0 0 0 0 0 -0.1786 -10.8229 -6.5840 H 0 0 0 0 0 0 -1.4307 -9.9899 -7.5353 H 0 0 0 0 0 0 -0.1270 -1.1896 -2.7880 H 0 0 0 0 0 0 -1.4408 -2.1825 -3.3921 H 0 0 0 0 0 0 -1.8072 -0.7979 -2.4140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02941627 > 42.2639 > 6.29451e-05 > 1 $$$$ ZINC02971427 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.8975 1.5886 -0.2246 C 0 0 0 0 0 0 3.6411 2.2221 -0.4074 O 0 0 0 0 0 0 2.4952 1.4685 -0.2542 C 0 0 0 0 0 0 2.5026 0.0893 0.0742 C 0 0 0 0 0 0 1.2966 -0.6208 0.2147 C 0 0 0 0 0 0 0.0671 0.0377 0.0324 C 0 0 0 0 0 0 0.0505 1.4071 -0.2966 C 0 0 0 0 0 0 1.2599 2.1318 -0.4430 C 0 0 0 0 0 0 1.3102 3.4726 -0.7657 O 0 0 0 0 0 0 0.0887 4.1599 -0.9906 C 0 0 0 0 0 0 -1.2369 -0.7204 0.1742 C 0 0 0 0 0 0 -1.7652 -1.2007 -1.1915 C 0 0 0 0 0 0 -3.0775 -1.8911 -1.0730 N 0 0 0 0 0 0 -3.0217 -3.2420 -0.8561 C 0 0 0 0 0 0 -1.9706 -3.8745 -0.7180 O 0 0 0 0 0 0 -4.3262 -3.9805 -0.7824 C 0 0 0 0 0 0 -4.3879 -5.3773 -0.5896 C 0 0 0 0 0 0 -5.6392 -6.0243 -0.5242 C 0 0 0 0 0 0 -6.8373 -5.2814 -0.6613 C 0 0 0 0 0 0 -6.7664 -3.8824 -0.8386 C 0 0 0 0 0 0 -5.5121 -3.2456 -0.9012 C 0 0 0 0 0 0 -5.4099 -1.8560 -1.0788 N 0 0 0 0 0 0 -6.2630 -1.3186 -1.1443 H 0 0 0 0 0 0 -4.2501 -1.1543 -1.1600 C 0 0 0 0 0 0 -4.4043 0.4984 -1.3427 S 0 0 0 0 0 0 -8.1799 -5.9471 -0.5760 C 0 0 0 0 0 0 -9.1651 -5.3403 -0.1623 O 0 0 0 0 0 0 -8.2382 -7.1973 -1.0385 N 0 0 0 0 0 0 -9.4447 -8.0049 -1.0709 C 0 0 0 0 0 0 -9.1752 -9.3757 -1.6056 C 0 0 0 0 0 0 -9.9709 -10.4663 -1.8221 C 0 0 0 0 0 0 -9.1282 -11.4829 -2.3517 C 0 0 0 0 0 0 -7.8773 -10.9391 -2.4204 C 0 0 0 0 0 0 -7.8875 -9.6550 -1.9693 O 0 0 0 0 0 0 5.0026 1.1961 0.7877 H 0 0 0 0 0 0 5.0461 0.7827 -0.9445 H 0 0 0 0 0 0 5.6924 2.3182 -0.3787 H 0 0 0 0 0 0 3.4243 -0.4505 0.2224 H 0 0 0 0 0 0 1.3206 -1.6730 0.4600 H 0 0 0 0 0 0 -0.9082 1.8825 -0.4371 H 0 0 0 0 0 0 -0.4678 3.7238 -1.8213 H 0 0 0 0 0 0 -0.5369 4.1638 -0.0970 H 0 0 0 0 0 0 0.3028 5.1973 -1.2467 H 0 0 0 0 0 0 -1.0875 -1.5685 0.8443 H 0 0 0 0 0 0 -1.9636 -0.0702 0.6632 H 0 0 0 0 0 0 -1.8049 -0.3659 -1.8915 H 0 0 0 0 0 0 -1.0160 -1.8494 -1.6503 H 0 0 0 0 0 0 -3.4769 -5.9511 -0.4852 H 0 0 0 0 0 0 -5.6671 -7.0918 -0.3566 H 0 0 0 0 0 0 -7.6803 -3.3097 -0.9238 H 0 0 0 0 0 0 -7.4043 -7.6247 -1.4100 H 0 0 0 0 0 0 -9.8601 -8.0768 -0.0644 H 0 0 0 0 0 0 -10.1950 -7.5083 -1.6883 H 0 0 0 0 0 0 -11.0315 -10.5253 -1.6234 H 0 0 0 0 0 0 -9.4021 -12.4860 -2.6458 H 0 0 0 0 0 0 -6.9158 -11.3083 -2.7486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 M END > ZINC02971427 > -6.75256 > 5.85406e-05 > 1 $$$$ ZINC02973639 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.1363 2.6173 0.6430 C 0 0 0 0 0 0 -1.8475 2.0518 0.5934 C 0 0 0 0 0 0 -0.7289 2.8457 0.2612 C 0 0 0 0 0 0 -0.9237 4.2107 -0.0539 C 0 0 0 0 0 0 -2.2129 4.7744 -0.0061 C 0 0 0 0 0 0 -3.3245 3.9852 0.3538 C 0 0 0 0 0 0 -4.7169 4.6092 0.4067 C 0 0 0 0 0 0 -5.4029 4.4783 1.7218 N 0 0 0 0 0 0 -6.3106 3.4582 1.8291 C 0 0 0 0 0 0 -6.5930 2.6835 0.9116 O 0 0 0 0 0 0 -6.9892 3.2761 3.1534 C 0 0 0 0 0 0 -7.9619 2.2743 3.3621 C 0 0 0 0 0 0 -8.5676 2.1387 4.6257 C 0 0 0 0 0 0 -8.2055 3.0003 5.6802 C 0 0 0 0 0 0 -7.2345 4.0008 5.4753 C 0 0 0 0 0 0 -6.6328 4.1280 4.2069 C 0 0 0 0 0 0 -5.6599 5.1086 3.9554 N 0 0 0 0 0 0 -5.3980 5.7287 4.7092 H 0 0 0 0 0 0 -5.0373 5.3169 2.7661 C 0 0 0 0 0 0 -3.9349 6.5714 2.7375 S 0 0 0 0 0 0 -9.9547 0.7053 4.9283 Br 0 0 0 0 0 0 0.6342 2.2246 0.2047 C 0 0 0 0 0 0 0.8035 1.0408 -0.0821 O 0 0 0 0 0 0 1.6578 3.0194 0.5422 N 0 0 0 0 0 0 3.0354 2.5525 0.6425 C 0 0 0 0 0 0 3.6294 2.2055 -0.7439 C 0 0 0 0 0 0 5.0281 0.2655 -0.0289 C 0 0 0 0 0 0 6.2605 -0.4156 -0.6173 C 0 0 0 0 0 0 6.2841 0.1041 -2.0506 C 0 0 0 0 0 0 5.6940 1.5177 -1.9582 C 0 0 0 0 0 0 -3.9789 1.9879 0.8909 H 0 0 0 0 0 0 -1.7197 1.0001 0.8102 H 0 0 0 0 0 0 -0.0965 4.8408 -0.3440 H 0 0 0 0 0 0 -2.3465 5.8218 -0.2394 H 0 0 0 0 0 0 -4.6636 5.6590 0.1146 H 0 0 0 0 0 0 -5.2914 4.1744 -0.4132 H 0 0 0 0 0 0 -8.2466 1.6084 2.5593 H 0 0 0 0 0 0 -8.6770 2.8888 6.6460 H 0 0 0 0 0 0 -6.9640 4.6571 6.2902 H 0 0 0 0 0 0 1.4210 3.9550 0.8433 H 0 0 0 0 0 0 3.6267 3.3278 1.1314 H 0 0 0 0 0 0 3.0479 1.6855 1.3063 H 0 0 0 0 0 0 2.9860 1.5195 -1.2980 H 0 0 0 0 0 0 3.6794 3.1195 -1.3387 H 0 0 0 0 0 0 5.0668 0.3172 1.0605 H 0 0 0 0 0 0 4.1367 -0.3054 -0.3009 H 0 0 0 0 0 0 6.2096 -1.5048 -0.5627 H 0 0 0 0 0 0 7.1606 -0.0993 -0.0867 H 0 0 0 0 0 0 5.6462 -0.5223 -2.6776 H 0 0 0 0 0 0 7.2839 0.0893 -2.4886 H 0 0 0 0 0 0 5.0364 1.7103 -2.8088 H 0 0 0 0 0 0 6.4857 2.2685 -1.9859 H 0 0 0 0 0 0 4.9862 1.6101 -0.6541 N 0 3 0 0 0 0 5.5507 2.2183 -0.0769 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02973639 > 27.6464 > 0.000130738 > 1 $$$$ ZINC02973702 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.3202 0.4137 -3.3084 C 0 0 0 0 0 0 -4.9706 0.7879 -3.4551 C 0 0 0 0 0 0 -4.0545 0.5979 -2.3985 C 0 0 0 0 0 0 -4.5063 0.0053 -1.1962 C 0 0 0 0 0 0 -5.8564 -0.3680 -1.0495 C 0 0 0 0 0 0 -6.7705 -0.1660 -2.1044 C 0 0 0 0 0 0 -8.2273 -0.5913 -1.9528 C 0 0 0 0 0 0 -8.5526 -1.8476 -2.6817 N 0 0 0 0 0 0 -8.0828 -2.9970 -2.1028 C 0 0 0 0 0 0 -7.5586 -3.0473 -0.9863 O 0 0 0 0 0 0 -8.2417 -4.2723 -2.8752 C 0 0 0 0 0 0 -7.7662 -5.5073 -2.3833 C 0 0 0 0 0 0 -7.9400 -6.6782 -3.1453 C 0 0 0 0 0 0 -8.5869 -6.6192 -4.3958 C 0 0 0 0 0 0 -9.0628 -5.3880 -4.8892 C 0 0 0 0 0 0 -8.8838 -4.2212 -4.1191 C 0 0 0 0 0 0 -9.3411 -2.9724 -4.5689 N 0 0 0 0 0 0 -9.8083 -2.9251 -5.4635 H 0 0 0 0 0 0 -9.1990 -1.7937 -3.9085 C 0 0 0 0 0 0 -9.8394 -0.4600 -4.6808 S 0 0 0 0 0 0 -7.2631 -8.4457 -2.4456 Br 0 0 0 0 0 0 -2.6154 0.9862 -2.5809 C 0 0 0 0 0 0 -2.0805 0.9598 -3.6877 O 0 0 0 0 0 0 -1.9923 1.4133 -1.4798 N 0 0 0 0 0 0 -0.6097 1.8542 -1.4088 C 0 0 0 0 0 0 -0.0208 1.4064 -0.0676 C 0 0 1 0 0 0 0.0098 0.3159 -0.0128 H 0 0 0 0 0 0 1.3589 1.9809 0.2479 C 0 0 0 0 0 0 1.3759 2.0735 1.7690 C 0 0 0 0 0 0 -0.0590 1.7430 2.1875 C 0 0 0 0 0 0 -0.8206 1.8931 0.9989 O 0 0 0 0 0 0 -7.0047 0.5775 -4.1278 H 0 0 0 0 0 0 -4.6339 1.2263 -4.3846 H 0 0 0 0 0 0 -3.8216 -0.1809 -0.3816 H 0 0 0 0 0 0 -6.1841 -0.8280 -0.1277 H 0 0 0 0 0 0 -8.4452 -0.7196 -0.8904 H 0 0 0 0 0 0 -8.8552 0.2594 -2.2126 H 0 0 0 0 0 0 -7.2681 -5.5609 -1.4253 H 0 0 0 0 0 0 -8.7152 -7.5230 -4.9734 H 0 0 0 0 0 0 -9.5571 -5.3517 -5.8496 H 0 0 0 0 0 0 -2.5132 1.4486 -0.6165 H 0 0 0 0 0 0 -0.5884 2.9408 -1.4991 H 0 0 0 0 0 0 -0.0169 1.4495 -2.2315 H 0 0 0 0 0 0 2.1637 1.3617 -0.1496 H 0 0 0 0 0 0 1.4638 2.9796 -0.1781 H 0 0 0 0 0 0 2.0851 1.3764 2.2166 H 0 0 0 0 0 0 1.6519 3.0802 2.0848 H 0 0 0 0 0 0 -0.1313 0.7102 2.5325 H 0 0 0 0 0 0 -0.4267 2.3930 2.9821 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02973702 > 26_R_31_25_28_27 > -9.85073 > 8.74957e-05 > 1 > 26_R_31_25_28_27 $$$$ ZINC02975420 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -8.3157 -3.1658 10.8339 C 0 0 0 0 0 0 -7.5040 -2.0474 10.5075 O 0 0 0 0 0 0 -7.8473 -1.2947 9.4061 C 0 0 0 0 0 0 -8.9568 -1.5662 8.5674 C 0 0 0 0 0 0 -9.2322 -0.7389 7.4614 C 0 0 0 0 0 0 -8.4049 0.3638 7.1790 C 0 0 0 0 0 0 -7.2953 0.6424 8.0037 C 0 0 0 0 0 0 -7.0272 -0.1870 9.1123 C 0 0 0 0 0 0 -6.3963 1.8274 7.7031 C 0 0 0 0 0 0 -5.9467 1.8162 6.3216 N 0 0 0 0 0 0 -5.3695 2.8540 5.7099 C 0 0 0 0 0 0 -5.1323 3.9184 6.2769 O 0 0 0 0 0 0 -4.9488 2.6114 4.2891 C 0 0 0 0 0 0 -3.8067 3.2620 3.7754 C 0 0 0 0 0 0 -3.4008 3.0503 2.4436 C 0 0 0 0 0 0 -4.1372 2.1888 1.6031 C 0 0 0 0 0 0 -5.2956 1.5599 2.1046 C 0 0 0 0 0 0 -5.7007 1.7695 3.4370 C 0 0 0 0 0 0 -3.6970 1.9486 0.1616 C 0 0 0 0 0 0 -2.3714 1.2817 0.0373 N 0 0 0 0 0 0 -1.2971 2.1094 -0.1553 C 0 0 0 0 0 0 -1.3824 3.3311 -0.3072 O 0 0 0 0 0 0 0.0651 1.4811 -0.1784 C 0 0 0 0 0 0 1.2358 2.2533 -0.3816 C 0 0 0 0 0 0 2.4689 1.5816 -0.3811 C 0 0 0 0 0 0 2.5542 0.2170 -0.1902 C 0 0 0 0 0 0 1.4110 -0.5730 0.0135 C 0 0 0 0 0 0 0.1601 0.0882 0.0157 C 0 0 0 0 0 0 -1.0341 -0.6252 0.2085 N 0 0 0 0 0 0 -0.9786 -1.6248 0.3442 H 0 0 0 0 0 0 -2.2831 -0.0920 0.2156 C 0 0 0 0 0 0 -3.5290 -1.1866 0.4112 S 0 0 0 0 0 0 3.8544 -0.1683 -0.2361 O 0 0 0 0 0 0 4.5950 1.0045 -0.4615 C 0 0 0 0 0 0 3.7129 2.0940 -0.5523 O 0 0 0 0 0 0 -7.9178 -3.6510 11.7251 H 0 0 0 0 0 0 -9.3408 -2.8640 11.0530 H 0 0 0 0 0 0 -8.3189 -3.9039 10.0307 H 0 0 0 0 0 0 -9.6140 -2.4019 8.7519 H 0 0 0 0 0 0 -10.0829 -0.9503 6.8299 H 0 0 0 0 0 0 -8.6285 0.9983 6.3329 H 0 0 0 0 0 0 -6.1812 0.0196 9.7517 H 0 0 0 0 0 0 -5.5259 1.8271 8.3613 H 0 0 0 0 0 0 -6.9493 2.7458 7.9101 H 0 0 0 0 0 0 -6.0433 0.9575 5.8046 H 0 0 0 0 0 0 -3.2389 3.9296 4.4088 H 0 0 0 0 0 0 -2.5269 3.5657 2.0726 H 0 0 0 0 0 0 -5.8759 0.9050 1.4699 H 0 0 0 0 0 0 -6.5975 1.2829 3.7914 H 0 0 0 0 0 0 -3.7296 2.9137 -0.3472 H 0 0 0 0 0 0 -4.4653 1.3871 -0.3712 H 0 0 0 0 0 0 1.1880 3.3228 -0.5305 H 0 0 0 0 0 0 1.5003 -1.6393 0.1607 H 0 0 0 0 0 0 5.2896 1.1642 0.3643 H 0 0 0 0 0 0 5.1575 0.9105 -1.3914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 31 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 35 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 33 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02975420 > 1.14518 > 0.000110561 > 1 $$$$ ZINC02975439 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -5.3483 1.6848 2.0385 C 0 0 0 0 0 0 -5.7801 1.9823 3.3455 C 0 0 0 0 0 0 -5.0100 2.8269 4.1782 C 0 0 0 0 0 0 -3.8215 3.3924 3.6690 C 0 0 0 0 0 0 -3.3889 3.0930 2.3627 C 0 0 0 0 0 0 -4.1445 2.2277 1.5433 C 0 0 0 0 0 0 -3.6768 1.8919 0.1299 C 0 0 0 0 0 0 -2.3639 1.1913 0.0764 N 0 0 0 0 0 0 -1.2690 1.9809 -0.1559 C 0 0 0 0 0 0 -1.3251 3.1909 -0.3918 O 0 0 0 0 0 0 0.0790 1.3237 -0.1152 C 0 0 0 0 0 0 1.2691 2.0547 -0.3550 C 0 0 0 0 0 0 2.4869 1.3587 -0.2894 C 0 0 0 0 0 0 2.5395 0.0094 -0.0019 C 0 0 0 0 0 0 1.3765 -0.7397 0.2402 C 0 0 0 0 0 0 0.1406 -0.0537 0.1777 C 0 0 0 0 0 0 -1.0715 -0.7263 0.4027 N 0 0 0 0 0 0 -1.0399 -1.7147 0.6093 H 0 0 0 0 0 0 -2.3084 -0.1677 0.3532 C 0 0 0 0 0 0 -3.5809 -1.2191 0.6073 S 0 0 0 0 0 0 3.8313 -0.4055 -0.0016 O 0 0 0 0 0 0 4.6006 0.7324 -0.2982 C 0 0 0 0 0 0 3.7441 1.8313 -0.4780 O 0 0 0 0 0 0 -5.4571 3.1609 5.5721 C 0 0 0 0 0 0 -5.1911 4.2435 6.0897 O 0 0 0 0 0 0 -6.0926 2.1787 6.2208 N 0 0 0 0 0 0 -6.5724 2.2860 7.5913 C 0 0 0 0 0 0 -7.3140 1.0072 8.0123 C 0 0 0 0 0 0 -7.8869 1.0954 9.4169 C 0 0 0 0 0 0 -9.2108 1.2112 9.6387 C 0 0 0 0 0 0 -9.8442 1.2603 11.0180 C 0 0 0 0 0 0 -8.8777 0.7998 12.1217 C 0 0 0 0 0 0 -7.4833 1.4050 11.9206 C 0 0 0 0 0 0 -6.8843 0.9989 10.5619 C 0 0 0 0 0 0 -5.9434 1.0288 1.4188 H 0 0 0 0 0 0 -6.7116 1.5623 3.6953 H 0 0 0 0 0 0 -3.2388 4.0619 4.2868 H 0 0 0 0 0 0 -2.4794 3.5446 1.9942 H 0 0 0 0 0 0 -3.6786 2.8251 -0.4361 H 0 0 0 0 0 0 -4.4436 1.3129 -0.3862 H 0 0 0 0 0 0 1.2470 3.1118 -0.5793 H 0 0 0 0 0 0 1.4402 -1.7947 0.4631 H 0 0 0 0 0 0 5.2878 0.9352 0.5243 H 0 0 0 0 0 0 5.1728 0.5612 -1.2109 H 0 0 0 0 0 0 -6.2095 1.3063 5.7317 H 0 0 0 0 0 0 -5.7221 2.4786 8.2471 H 0 0 0 0 0 0 -7.2358 3.1493 7.6736 H 0 0 0 0 0 0 -8.1259 0.8120 7.3101 H 0 0 0 0 0 0 -6.6491 0.1440 7.9626 H 0 0 0 0 0 0 -9.8927 1.2855 8.8036 H 0 0 0 0 0 0 -10.1694 2.2846 11.2036 H 0 0 0 0 0 0 -10.7393 0.6375 11.0259 H 0 0 0 0 0 0 -9.2733 1.0702 13.1015 H 0 0 0 0 0 0 -8.8014 -0.2886 12.1104 H 0 0 0 0 0 0 -7.5544 2.4924 11.9755 H 0 0 0 0 0 0 -6.8163 1.1001 12.7278 H 0 0 0 0 0 0 -6.5268 -0.0305 10.6076 H 0 0 0 0 0 0 -6.0139 1.6217 10.3571 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02975439 > 9.84455 > 6.58805e-05 > 1 $$$$ ZINC03018660 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 18.7465 -1.2414 -0.1032 C 0 0 0 0 0 0 18.0580 -2.5894 -0.3341 C 0 0 0 0 0 0 16.6535 -2.4091 -0.2867 O 0 0 0 0 0 0 15.8435 -3.4705 -0.4685 C 0 0 0 0 0 0 16.2575 -4.6132 -0.6715 O 0 0 0 0 0 0 14.3953 -3.1186 -0.3953 C 0 0 0 0 0 0 13.4281 -4.1319 -0.5838 C 0 0 0 0 0 0 12.0529 -3.8340 -0.5243 C 0 0 0 0 0 0 11.6229 -2.5115 -0.2801 C 0 0 0 0 0 0 12.5833 -1.4960 -0.0819 C 0 0 0 0 0 0 13.9581 -1.7959 -0.1418 C 0 0 0 0 0 0 10.2316 -2.2019 -0.1975 N 0 0 0 0 0 0 9.6820 -1.7802 1.0239 C 0 0 0 0 0 0 8.3769 -1.4884 0.9045 C 0 0 0 0 0 0 7.7714 -1.7185 -0.7258 S 0 0 0 0 0 0 9.3628 -2.2220 -1.2575 C 0 0 0 0 0 0 9.6615 -2.6203 -2.8513 S 0 0 0 0 0 0 7.4412 -1.0371 1.9408 C 0 0 0 0 0 0 7.7370 -0.8816 3.1253 O 0 0 0 0 0 0 6.1981 -0.7960 1.5045 N 0 0 0 0 0 0 5.1063 -0.3422 2.3497 C 0 0 0 0 0 0 3.7863 -0.3672 1.6026 C 0 0 0 0 0 0 3.3615 -1.5558 0.9502 C 0 0 0 0 0 0 2.1377 -1.5950 0.2434 C 0 0 0 0 0 0 1.3632 -0.4251 0.2117 C 0 0 0 0 0 0 1.7702 0.7299 0.8464 C 0 0 0 0 0 0 2.9801 0.7958 1.5552 C 0 0 0 0 0 0 0.8426 1.7023 0.6599 O 0 0 0 0 0 0 -0.1730 1.1200 -0.1168 C 0 0 0 0 0 0 0.1670 -0.2148 -0.3929 O 0 0 0 0 0 0 10.4320 -1.7172 2.1909 N 0 0 0 0 0 0 18.4600 -0.5192 -0.8680 H 0 0 0 0 0 0 18.4797 -0.8265 0.8690 H 0 0 0 0 0 0 19.8306 -1.3497 -0.1348 H 0 0 0 0 0 0 18.3657 -3.3055 0.4294 H 0 0 0 0 0 0 18.3464 -2.9984 -1.3037 H 0 0 0 0 0 0 13.7399 -5.1489 -0.7785 H 0 0 0 0 0 0 11.3312 -4.6251 -0.6705 H 0 0 0 0 0 0 12.2645 -0.4823 0.1160 H 0 0 0 0 0 0 14.6702 -0.9972 0.0083 H 0 0 0 0 0 0 5.9971 -0.9206 0.5252 H 0 0 0 0 0 0 5.3250 0.6644 2.7106 H 0 0 0 0 0 0 5.0240 -0.9835 3.2295 H 0 0 0 0 0 0 3.9722 -2.4462 0.9968 H 0 0 0 0 0 0 1.8036 -2.4932 -0.2546 H 0 0 0 0 0 0 3.2770 1.7126 2.0431 H 0 0 0 0 0 0 -0.2807 1.6712 -1.0517 H 0 0 0 0 0 0 -1.1158 1.1513 0.4308 H 0 0 0 0 0 0 9.9986 -1.4686 3.0757 H 0 0 0 0 0 0 11.3925 -2.0351 2.2349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03018660 > 62.9216 > 8.86683e-05 > 1 $$$$ ZINC03019769 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -9.7187 5.1610 1.0851 C 0 0 0 0 0 0 -8.6708 5.8413 0.4111 O 0 0 0 0 0 0 -7.4177 5.2649 0.3890 C 0 0 0 0 0 0 -7.1180 4.0109 0.9766 C 0 0 0 0 0 0 -5.8145 3.4823 0.9133 C 0 0 0 0 0 0 -4.7807 4.1947 0.2722 C 0 0 0 0 0 0 -5.0792 5.4423 -0.3248 C 0 0 0 0 0 0 -6.3830 5.9713 -0.2639 C 0 0 0 0 0 0 -6.7052 7.4975 -1.0064 Cl 0 0 0 0 0 0 -3.4945 3.5892 0.2332 N 0 0 0 0 0 0 -2.2978 4.1531 -0.0015 C 0 0 0 0 0 0 -2.1018 5.3593 -0.1296 O 0 0 0 0 0 0 -1.1469 3.1913 0.0090 C 0 0 0 0 0 0 -1.2659 1.9007 -0.5561 C 0 0 0 0 0 0 -0.1687 1.0171 -0.5479 C 0 0 0 0 0 0 1.0643 1.4034 0.0211 C 0 0 0 0 0 0 1.1850 2.7077 0.5667 C 0 0 0 0 0 0 0.0906 3.5921 0.5533 C 0 0 0 0 0 0 2.3579 3.1200 1.0628 N 0 0 0 0 0 0 2.1135 0.5434 0.0170 N 0 0 0 0 0 0 2.4280 -0.2684 -1.1590 C 0 0 0 0 0 0 3.9347 -0.5909 -1.2673 C 0 0 2 0 0 0 4.0536 -1.2948 -2.0921 H 0 0 0 0 0 0 4.4433 -1.2472 0.0134 C 0 0 0 0 0 0 4.2057 -0.2376 1.1354 C 0 0 2 0 0 0 4.5582 -0.6832 2.0669 H 0 0 0 0 0 0 2.6925 0.0421 1.2662 C 0 0 0 0 0 0 4.9913 1.0523 0.9030 C 0 0 0 0 0 0 5.4757 1.7703 1.9336 C 0 0 0 0 0 0 6.1649 3.0086 1.6708 C 0 0 0 0 0 0 6.3221 3.4398 0.4063 C 0 0 0 0 0 0 5.8281 2.6691 -0.7352 C 0 0 0 0 0 0 6.0068 3.0524 -1.8925 O 0 0 0 0 0 0 5.1834 1.4959 -0.4410 N 0 0 0 0 0 0 4.7817 0.6545 -1.5931 C 0 0 0 0 0 0 -9.9241 4.1922 0.6281 H 0 0 0 0 0 0 -9.4898 5.0229 2.1427 H 0 0 0 0 0 0 -10.6306 5.7546 1.0210 H 0 0 0 0 0 0 -7.8739 3.4316 1.4834 H 0 0 0 0 0 0 -5.6180 2.5240 1.3721 H 0 0 0 0 0 0 -4.3255 6.0149 -0.8443 H 0 0 0 0 0 0 -3.4518 2.6086 0.4569 H 0 0 0 0 0 0 -2.1904 1.5808 -1.0141 H 0 0 0 0 0 0 -0.2819 0.0340 -0.9787 H 0 0 0 0 0 0 0.1913 4.5871 0.9643 H 0 0 0 0 0 0 3.0819 2.4450 0.8399 H 0 0 0 0 0 0 2.6180 4.0731 0.8644 H 0 0 0 0 0 0 1.8593 -1.1975 -1.1010 H 0 0 0 0 0 0 2.0946 0.2428 -2.0638 H 0 0 0 0 0 0 5.5014 -1.4990 -0.0684 H 0 0 0 0 0 0 3.9067 -2.1760 0.2105 H 0 0 0 0 0 0 2.5102 0.7359 2.0881 H 0 0 0 0 0 0 2.1725 -0.8775 1.5380 H 0 0 0 0 0 0 5.3210 1.4441 2.9528 H 0 0 0 0 0 0 6.5440 3.5988 2.4925 H 0 0 0 0 0 0 6.8321 4.3719 0.2159 H 0 0 0 0 0 0 4.2505 1.2600 -2.3301 H 0 0 0 0 0 0 5.7000 0.3262 -2.0825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 34 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03019769 > 22_S_35_21_24_23 > 25_R_28_27_24_26 > 33.5686 > 9.49455e-05 > 1 > 22_S_35_21_24_23 > 25_R_28_27_24_26 $$$$ ZINC03021445 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -5.8573 -1.0392 -0.8414 C 0 0 0 0 0 0 -6.5289 -1.0656 0.3961 C 0 0 0 0 0 0 -5.9081 -0.5346 1.5436 C 0 0 0 0 0 0 -4.6180 0.0229 1.4572 C 0 0 0 0 0 0 -3.9413 0.0519 0.2178 C 0 0 0 0 0 0 -4.5667 -0.4814 -0.9300 C 0 0 0 0 0 0 -2.5505 0.6521 0.1093 C 0 0 0 0 0 0 -1.3305 -0.6609 -0.2003 S 0 0 0 0 0 0 0.2031 0.2420 -0.1725 C 0 0 0 0 0 0 1.2944 -0.5285 -0.0887 N 0 0 0 0 0 0 2.4177 0.2419 -0.0821 C 0 0 0 0 0 0 2.4124 1.6604 -0.1581 C 0 0 0 0 0 0 3.7914 2.0745 -0.1189 C 0 0 0 0 0 0 4.4655 3.3165 -0.1566 C 0 0 0 0 0 0 5.8694 3.3715 -0.0764 C 0 0 0 0 0 0 6.6322 2.1921 0.0188 C 0 0 0 0 0 0 5.9833 0.9432 0.0497 C 0 0 0 0 0 0 4.5762 0.8829 -0.0155 C 0 0 0 0 0 0 3.7236 -0.2194 0.0005 N 0 0 0 0 0 0 3.9899 -1.1911 0.0600 H 0 0 0 0 0 0 6.6926 4.9614 -0.1056 S 0 0 0 0 0 0 8.0920 4.7505 -0.5045 O 0 0 0 0 0 0 5.8395 5.9114 -0.8339 O 0 0 0 0 0 0 6.6967 5.4401 1.5624 N 0 0 0 0 0 0 5.4681 5.9828 2.1769 C 0 0 0 0 0 0 4.7768 4.9430 3.0785 C 0 0 0 0 0 0 5.7520 4.3595 4.1078 C 0 0 0 0 0 0 6.9716 3.7693 3.3897 C 0 0 0 0 0 0 7.6553 4.8223 2.4993 C 0 0 0 0 0 0 1.2490 2.3195 -0.2419 N 0 0 0 0 0 0 0.1237 1.5828 -0.2497 N 0 0 0 0 0 0 -4.0364 0.5307 2.5700 F 0 0 0 0 0 0 -6.3304 -1.4487 -1.7227 H 0 0 0 0 0 0 -7.5182 -1.4938 0.4665 H 0 0 0 0 0 0 -6.4182 -0.5532 2.4952 H 0 0 0 0 0 0 -4.0523 -0.4679 -1.8802 H 0 0 0 0 0 0 -2.2859 1.1876 1.0218 H 0 0 0 0 0 0 -2.5314 1.3752 -0.7067 H 0 0 0 0 0 0 3.9029 4.2354 -0.2390 H 0 0 0 0 0 0 7.7098 2.2568 0.0679 H 0 0 0 0 0 0 6.5689 0.0378 0.1226 H 0 0 0 0 0 0 5.7378 6.8605 2.7654 H 0 0 0 0 0 0 4.7830 6.3367 1.4054 H 0 0 0 0 0 0 4.3597 4.1389 2.4734 H 0 0 0 0 0 0 3.9309 5.4050 3.5891 H 0 0 0 0 0 0 5.2570 3.5935 4.7054 H 0 0 0 0 0 0 6.0714 5.1405 4.7991 H 0 0 0 0 0 0 6.6657 2.9130 2.7888 H 0 0 0 0 0 0 7.6846 3.3880 4.1217 H 0 0 0 0 0 0 8.4877 4.3791 1.9512 H 0 0 0 0 0 0 8.0866 5.6090 3.1193 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 31 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03021445 > 8.76697 > 0.000112359 > 1 $$$$ ZINC03021723 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.9402 5.9301 2.2535 C 0 0 0 0 0 0 7.8382 4.8646 2.2620 C 0 0 0 0 0 0 6.6716 5.3317 1.4977 N 0 0 0 0 0 0 5.5728 5.9632 2.2485 C 0 0 0 0 0 0 4.7409 4.9398 3.0377 C 0 0 0 0 0 0 6.4849 4.8926 -0.1710 S 0 0 0 0 0 0 7.8327 4.6770 -0.7177 O 0 0 0 0 0 0 5.5672 5.8630 -0.7854 O 0 0 0 0 0 0 5.6595 3.3058 -0.0800 C 0 0 0 0 0 0 6.4204 2.1379 0.1157 C 0 0 0 0 0 0 5.7745 0.8892 0.1908 C 0 0 0 0 0 0 4.3718 0.8176 0.0695 C 0 0 0 0 0 0 3.5883 1.9972 -0.1342 C 0 0 0 0 0 0 4.2595 3.2391 -0.2128 C 0 0 0 0 0 0 2.2135 1.5734 -0.2100 C 0 0 0 0 0 0 2.2204 0.1615 -0.0534 C 0 0 0 0 0 0 3.5229 -0.2869 0.1116 N 0 0 0 0 0 0 3.7893 -1.2520 0.2385 H 0 0 0 0 0 0 1.1013 -0.6150 -0.0655 N 0 0 0 0 0 0 0.0121 0.1431 -0.2397 C 0 0 0 0 0 0 -0.0688 1.4768 -0.3978 N 0 0 0 0 0 0 1.0525 2.2195 -0.3824 N 0 0 0 0 0 0 -1.5158 -0.7681 -0.2844 S 0 0 0 0 0 0 -2.7485 0.5508 -0.0746 C 0 0 0 0 0 0 -4.1358 -0.0597 0.0444 C 0 0 0 0 0 0 -4.8740 -0.3168 -1.1314 C 0 0 0 0 0 0 -6.1608 -0.8839 -1.0569 C 0 0 0 0 0 0 -6.7173 -1.2009 0.1964 C 0 0 0 0 0 0 -5.9841 -0.9527 1.3725 C 0 0 0 0 0 0 -4.6961 -0.3858 1.3036 C 0 0 0 0 0 0 -3.8324 -0.1093 2.7751 Cl 0 0 0 0 0 0 8.5981 6.8596 2.7089 H 0 0 0 0 0 0 9.8159 5.5901 2.8063 H 0 0 0 0 0 0 9.2591 6.1554 1.2349 H 0 0 0 0 0 0 7.5570 4.6276 3.2875 H 0 0 0 0 0 0 8.2158 3.9415 1.8213 H 0 0 0 0 0 0 5.9880 6.7097 2.9265 H 0 0 0 0 0 0 4.9292 6.5116 1.5591 H 0 0 0 0 0 0 4.2880 4.1967 2.3839 H 0 0 0 0 0 0 5.3364 4.4125 3.7821 H 0 0 0 0 0 0 3.9298 5.4393 3.5681 H 0 0 0 0 0 0 7.4950 2.2108 0.2000 H 0 0 0 0 0 0 6.3592 -0.0075 0.3387 H 0 0 0 0 0 0 3.6960 4.1478 -0.3691 H 0 0 0 0 0 0 -2.5076 1.1543 0.8006 H 0 0 0 0 0 0 -2.7135 1.2203 -0.9348 H 0 0 0 0 0 0 -4.4505 -0.0824 -2.0975 H 0 0 0 0 0 0 -6.7191 -1.0783 -1.9616 H 0 0 0 0 0 0 -7.7037 -1.6376 0.2564 H 0 0 0 0 0 0 -6.4084 -1.2002 2.3344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 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 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 M END > ZINC03021723 > 6.19978 > 7.68514e-05 > 1 $$$$ ZINC03022538 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.4119 3.2580 -1.0068 C 0 0 0 0 0 0 6.7238 3.6620 -1.3226 C 0 0 0 0 0 0 7.2001 4.9128 -0.8903 C 0 0 0 0 0 0 6.3652 5.7589 -0.1388 C 0 0 0 0 0 0 5.0527 5.3584 0.1789 C 0 0 0 0 0 0 4.5615 4.1045 -0.2621 C 0 0 0 0 0 0 3.2572 3.6224 0.0324 N 0 0 0 0 0 0 2.1715 4.3010 0.4414 C 0 0 0 0 0 0 2.0988 5.5230 0.5366 O 0 0 0 0 0 0 0.9564 3.4523 0.6838 C 0 0 0 0 0 0 1.0627 2.1612 1.2527 C 0 0 0 0 0 0 -0.0939 1.3899 1.4856 C 0 0 0 0 0 0 -1.3690 1.8970 1.1667 C 0 0 0 0 0 0 -1.4821 3.1952 0.6181 C 0 0 0 0 0 0 -0.3250 3.9655 0.3831 C 0 0 0 0 0 0 -3.0717 3.9210 0.1892 S 0 0 0 0 0 0 -4.1539 3.2356 0.9088 O 0 0 0 0 0 0 -2.9567 5.3851 0.2400 O 0 0 0 0 0 0 -3.2387 3.5216 -1.4729 N 0 0 1 0 0 0 -3.5562 2.1424 -1.8509 C 0 0 0 0 0 0 -2.6370 1.7233 -3.0154 C 0 0 0 0 0 0 -2.6241 0.2040 -3.2513 C 0 0 0 0 0 0 -3.7248 -0.3317 -4.1846 C 0 0 0 0 0 0 -5.1209 0.2987 -4.0346 C 0 0 0 0 0 0 -5.5375 0.6430 -2.5950 C 0 0 0 0 0 0 -5.0625 2.0374 -2.1524 C 0 0 0 0 0 0 -2.4505 1.1125 1.3855 F 0 0 0 0 0 0 9.0813 5.4875 -1.3429 Br 0 0 0 0 0 0 5.0672 2.2938 -1.3506 H 0 0 0 0 0 0 7.3697 3.0148 -1.8974 H 0 0 0 0 0 0 6.7344 6.7171 0.1961 H 0 0 0 0 0 0 4.4457 6.0305 0.7673 H 0 0 0 0 0 0 3.1029 2.6400 -0.1213 H 0 0 0 0 0 0 2.0256 1.7557 1.5301 H 0 0 0 0 0 0 -0.0110 0.4028 1.9166 H 0 0 0 0 0 0 -0.4301 4.9587 -0.0325 H 0 0 0 0 0 0 -3.8617 4.1994 -1.9079 H 0 0 0 0 0 0 -3.3392 1.4986 -0.9973 H 0 0 0 0 0 0 -2.8891 2.2576 -3.9324 H 0 0 0 0 0 0 -1.6176 2.0236 -2.7679 H 0 0 0 0 0 0 -2.6734 -0.3135 -2.2922 H 0 0 0 0 0 0 -1.6604 -0.0791 -3.6764 H 0 0 0 0 0 0 -3.8024 -1.4091 -4.0313 H 0 0 0 0 0 0 -3.4073 -0.2102 -5.2212 H 0 0 0 0 0 0 -5.8489 -0.3947 -4.4584 H 0 0 0 0 0 0 -5.1876 1.1932 -4.6555 H 0 0 0 0 0 0 -5.2114 -0.1258 -1.8933 H 0 0 0 0 0 0 -6.6273 0.6393 -2.5504 H 0 0 0 0 0 0 -5.6126 2.3085 -1.2493 H 0 0 0 0 0 0 -5.3511 2.7731 -2.9043 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03022538 > 13.3637 > 7.61069e-05 > 1 > 19_R_16_20_37 $$$$ ZINC03022552 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.9858 1.1792 -1.3090 C 0 0 0 0 0 0 -0.5865 1.7991 -1.1626 C 0 0 1 0 0 0 -0.0261 1.5100 -2.0535 H 0 0 0 0 0 0 -0.6314 3.3395 -1.1400 C 0 0 0 0 0 0 0.7763 3.9464 -1.0330 C 0 0 0 0 0 0 1.5164 3.4162 0.2039 C 0 0 0 0 0 0 1.5795 1.8790 0.2068 C 0 0 0 0 0 0 0.1864 1.2361 0.0522 C 0 0 1 0 0 0 0.3232 0.1655 -0.1137 H 0 0 0 0 0 0 -0.5942 1.4047 1.2819 N 0 0 1 0 0 0 -0.8797 0.0936 2.3544 S 0 0 0 0 0 0 -1.7938 0.6122 3.3818 O 0 0 0 0 0 0 -1.2544 -1.0721 1.5418 O 0 0 0 0 0 0 0.7262 -0.1711 3.1216 C 0 0 0 0 0 0 1.0028 0.4901 4.3361 C 0 0 0 0 0 0 2.2506 0.3256 4.9787 C 0 0 0 0 0 0 3.2117 -0.5375 4.4008 C 0 0 0 0 0 0 2.9366 -1.1955 3.1852 C 0 0 0 0 0 0 1.6991 -1.0138 2.5372 C 0 0 0 0 0 0 1.4875 -1.6405 1.3562 F 0 0 0 0 0 0 2.5113 1.0252 6.2825 C 0 0 0 0 0 0 1.5812 1.2765 7.0434 O 0 0 0 0 0 0 3.7848 1.4125 6.4697 N 0 0 0 0 0 0 4.3703 2.0711 7.5851 C 0 0 0 0 0 0 5.6286 2.6815 7.3893 C 0 0 0 0 0 0 6.2774 3.3385 8.4529 C 0 0 0 0 0 0 5.6778 3.3845 9.7244 C 0 0 0 0 0 0 4.4302 2.7701 9.9333 C 0 0 0 0 0 0 3.7784 2.1122 8.8720 C 0 0 0 0 0 0 6.6112 4.3253 11.2467 Br 0 0 0 0 0 0 -2.6385 1.4598 -0.4817 H 0 0 0 0 0 0 -2.4663 1.5004 -2.2329 H 0 0 0 0 0 0 -1.9311 0.0900 -1.3245 H 0 0 0 0 0 0 -1.2431 3.6785 -0.3028 H 0 0 0 0 0 0 -1.1199 3.7091 -2.0424 H 0 0 0 0 0 0 0.7084 5.0341 -0.9886 H 0 0 0 0 0 0 1.3463 3.7109 -1.9329 H 0 0 0 0 0 0 1.0157 3.7678 1.1065 H 0 0 0 0 0 0 2.5258 3.8280 0.2351 H 0 0 0 0 0 0 2.0757 1.5239 1.1097 H 0 0 0 0 0 0 2.2073 1.5528 -0.6239 H 0 0 0 0 0 0 -0.5028 2.3009 1.7530 H 0 0 0 0 0 0 0.2456 1.1239 4.7779 H 0 0 0 0 0 0 4.1600 -0.7172 4.8876 H 0 0 0 0 0 0 3.6731 -1.8506 2.7427 H 0 0 0 0 0 0 4.3948 1.2403 5.6883 H 0 0 0 0 0 0 6.1079 2.6599 6.4215 H 0 0 0 0 0 0 7.2369 3.8095 8.2985 H 0 0 0 0 0 0 3.9738 2.8023 10.9117 H 0 0 0 0 0 0 2.8273 1.6422 9.0748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022552 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 4.19402 > 6.4497e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 10_S_11_8_42 $$$$ ZINC03022553 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.3034 -6.6009 -1.6953 C 0 0 0 0 0 0 -2.3337 -5.8176 -2.5970 C 0 0 2 0 0 0 -2.9060 -5.4097 -3.4322 H 0 0 0 0 0 0 -1.2655 -6.7624 -3.1831 C 0 0 0 0 0 0 -0.2617 -6.0146 -4.0745 C 0 0 0 0 0 0 0.4060 -4.8643 -3.3074 C 0 0 0 0 0 0 -0.6456 -3.9045 -2.7339 C 0 0 0 0 0 0 -1.6588 -4.6477 -1.8431 C 0 0 1 0 0 0 -1.1277 -5.0573 -0.9817 H 0 0 0 0 0 0 -2.6724 -3.6976 -1.3803 N 0 0 2 0 0 0 -2.7780 -3.3344 0.2948 S 0 0 0 0 0 0 -2.6884 -4.6078 1.0226 O 0 0 0 0 0 0 -3.9629 -2.4783 0.4447 O 0 0 0 0 0 0 -1.3031 -2.3472 0.5897 C 0 0 0 0 0 0 -1.3993 -0.9512 0.4177 C 0 0 0 0 0 0 -0.2740 -0.1211 0.6185 C 0 0 0 0 0 0 0.9486 -0.7073 1.0231 C 0 0 0 0 0 0 1.0453 -2.1032 1.1930 C 0 0 0 0 0 0 -0.0739 -2.9303 0.9739 C 0 0 0 0 0 0 0.0702 -4.2679 1.1253 F 0 0 0 0 0 0 -0.4083 1.3649 0.4477 C 0 0 0 0 0 0 -1.4733 1.9214 0.6997 O 0 0 0 0 0 0 0.6741 1.9705 -0.0703 N 0 0 0 0 0 0 0.8911 3.3491 -0.3401 C 0 0 0 0 0 0 1.9547 3.6793 -1.2084 C 0 0 0 0 0 0 2.2401 5.0255 -1.5089 C 0 0 0 0 0 0 1.4696 6.0543 -0.9378 C 0 0 0 0 0 0 0.4153 5.7371 -0.0629 C 0 0 0 0 0 0 0.1270 4.3920 0.2399 C 0 0 0 0 0 0 1.8828 7.9825 -1.3688 Br 0 0 0 0 0 0 -4.1204 -5.9758 -1.3347 H 0 0 0 0 0 0 -3.7508 -7.4389 -2.2300 H 0 0 0 0 0 0 -2.7913 -7.0009 -0.8191 H 0 0 0 0 0 0 -0.7292 -7.2579 -2.3721 H 0 0 0 0 0 0 -1.7445 -7.5541 -3.7606 H 0 0 0 0 0 0 0.4970 -6.7072 -4.4412 H 0 0 0 0 0 0 -0.7726 -5.6232 -4.9555 H 0 0 0 0 0 0 1.0146 -5.2674 -2.4965 H 0 0 0 0 0 0 1.0863 -4.3224 -3.9652 H 0 0 0 0 0 0 -1.1672 -3.4090 -3.5543 H 0 0 0 0 0 0 -0.1497 -3.1174 -2.1652 H 0 0 0 0 0 0 -3.6018 -3.9553 -1.7060 H 0 0 0 0 0 0 -2.3483 -0.5203 0.1282 H 0 0 0 0 0 0 1.8170 -0.0953 1.2224 H 0 0 0 0 0 0 1.9802 -2.5500 1.4988 H 0 0 0 0 0 0 1.4143 1.3446 -0.3401 H 0 0 0 0 0 0 2.5589 2.9059 -1.6598 H 0 0 0 0 0 0 3.0503 5.2745 -2.1782 H 0 0 0 0 0 0 -0.1721 6.5288 0.3784 H 0 0 0 0 0 0 -0.6829 4.1887 0.9249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022553 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 3.06137 > 8.42259e-05 > 1 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 10_R_11_8_42 $$$$ ZINC03022554 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.8479 -2.6351 -1.2865 C 0 0 0 0 0 0 -0.2805 -1.7280 -2.3915 C 0 0 1 0 0 0 0.6954 -2.1241 -2.6775 H 0 0 0 0 0 0 -1.1884 -1.7698 -3.6368 C 0 0 0 0 0 0 -0.6709 -0.8569 -4.7589 C 0 0 0 0 0 0 -0.5124 0.5870 -4.2628 C 0 0 0 0 0 0 0.4090 0.6479 -3.0367 C 0 0 0 0 0 0 -0.0941 -0.2709 -1.9058 C 0 0 2 0 0 0 -1.0606 0.1023 -1.5599 H 0 0 0 0 0 0 0.8549 -0.2349 -0.7905 N 0 0 2 0 0 0 0.3816 0.4068 0.7307 S 0 0 0 0 0 0 1.5111 0.1995 1.6468 O 0 0 0 0 0 0 -0.9469 -0.1408 1.0434 O 0 0 0 0 0 0 0.2302 2.1680 0.4211 C 0 0 0 0 0 0 -0.9690 2.8216 0.7682 C 0 0 0 0 0 0 -1.1172 4.2086 0.5443 C 0 0 0 0 0 0 -0.0569 4.9275 -0.0574 C 0 0 0 0 0 0 1.1376 4.2686 -0.4134 C 0 0 0 0 0 0 1.2867 2.8880 -0.1767 C 0 0 0 0 0 0 2.4351 2.2735 -0.5518 F 0 0 0 0 0 0 -2.4105 4.8825 0.8995 C 0 0 0 0 0 0 -3.4726 4.2791 0.7762 O 0 0 0 0 0 0 -2.2765 6.1166 1.4143 N 0 0 0 0 0 0 -3.2814 7.0312 1.8312 C 0 0 0 0 0 0 -4.6372 6.9447 1.4281 C 0 0 0 0 0 0 -5.5721 7.9015 1.8692 C 0 0 0 0 0 0 -5.1641 8.9542 2.7076 C 0 0 0 0 0 0 -3.8182 9.0532 3.1039 C 0 0 0 0 0 0 -2.8805 8.0983 2.6647 C 0 0 0 0 0 0 -6.5048 10.3260 3.3359 Br 0 0 0 0 0 0 -1.8093 -2.2678 -0.9261 H 0 0 0 0 0 0 -0.9903 -3.6548 -1.6439 H 0 0 0 0 0 0 -0.1772 -2.6841 -0.4279 H 0 0 0 0 0 0 -1.2648 -2.7931 -4.0069 H 0 0 0 0 0 0 -2.2006 -1.4681 -3.3629 H 0 0 0 0 0 0 0.2872 -1.2301 -5.1237 H 0 0 0 0 0 0 -1.3560 -0.8864 -5.6071 H 0 0 0 0 0 0 -0.1129 1.2135 -5.0611 H 0 0 0 0 0 0 -1.4906 0.9974 -4.0077 H 0 0 0 0 0 0 0.4754 1.6787 -2.6887 H 0 0 0 0 0 0 1.4173 0.3550 -3.3339 H 0 0 0 0 0 0 1.8046 0.0460 -1.0301 H 0 0 0 0 0 0 -1.7753 2.2518 1.2104 H 0 0 0 0 0 0 -0.1574 5.9824 -0.2716 H 0 0 0 0 0 0 1.9429 4.8169 -0.8806 H 0 0 0 0 0 0 -1.3244 6.4056 1.5663 H 0 0 0 0 0 0 -4.9863 6.1573 0.7765 H 0 0 0 0 0 0 -6.6053 7.8298 1.5628 H 0 0 0 0 0 0 -3.5095 9.8646 3.7464 H 0 0 0 0 0 0 -1.8527 8.1934 2.9835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022554 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 1.88777 > 6.10816e-05 > 1 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 10_R_11_8_42 $$$$ ZINC03022555 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9040 5.4240 -0.0034 C 0 0 0 0 0 0 2.7064 4.8772 -1.1945 C 0 0 2 0 0 0 3.7228 5.2597 -1.0819 H 0 0 0 0 0 0 2.1803 5.4088 -2.5422 C 0 0 0 0 0 0 3.0282 4.9023 -3.7190 C 0 0 0 0 0 0 3.0863 3.3679 -3.7354 C 0 0 0 0 0 0 3.6135 2.8076 -2.4038 C 0 0 0 0 0 0 2.8169 3.3342 -1.1940 C 0 0 2 0 0 0 3.3516 3.0321 -0.2912 H 0 0 0 0 0 0 1.4915 2.7080 -1.1607 N 0 0 1 0 0 0 1.1966 1.3489 -0.1544 S 0 0 0 0 0 0 -0.1532 0.8660 -0.4748 O 0 0 0 0 0 0 2.3598 0.4577 -0.2785 O 0 0 0 0 0 0 1.1729 2.0520 1.4973 C 0 0 0 0 0 0 2.1757 1.6777 2.4143 C 0 0 0 0 0 0 2.1814 2.2085 3.7234 C 0 0 0 0 0 0 1.1814 3.1381 4.0954 C 0 0 0 0 0 0 0.1841 3.5167 3.1736 C 0 0 0 0 0 0 0.1752 2.9770 1.8725 C 0 0 0 0 0 0 -0.7767 3.3820 0.9977 F 0 0 0 0 0 0 3.2741 1.8194 4.6755 C 0 0 0 0 0 0 4.4105 1.6170 4.2570 O 0 0 0 0 0 0 2.8750 1.6494 5.9474 N 0 0 0 0 0 0 3.6436 1.3066 7.0929 C 0 0 0 0 0 0 2.9434 0.8360 8.2254 C 0 0 0 0 0 0 3.6367 0.4936 9.4027 C 0 0 0 0 0 0 5.0357 0.6258 9.4612 C 0 0 0 0 0 0 5.7417 1.1037 8.3428 C 0 0 0 0 0 0 5.0519 1.4471 7.1637 C 0 0 0 0 0 0 6.0260 0.1373 11.1508 Br 0 0 0 0 0 0 2.2888 5.0379 0.9408 H 0 0 0 0 0 0 1.9666 6.5117 0.0393 H 0 0 0 0 0 0 0.8482 5.1634 -0.0716 H 0 0 0 0 0 0 1.1431 5.1027 -2.6850 H 0 0 0 0 0 0 2.1797 6.4994 -2.5389 H 0 0 0 0 0 0 2.6137 5.2670 -4.6597 H 0 0 0 0 0 0 4.0382 5.3084 -3.6494 H 0 0 0 0 0 0 2.0905 2.9652 -3.9273 H 0 0 0 0 0 0 3.7170 3.0257 -4.5564 H 0 0 0 0 0 0 4.6608 3.0905 -2.2905 H 0 0 0 0 0 0 3.5993 1.7165 -2.4232 H 0 0 0 0 0 0 0.7037 3.3529 -1.1725 H 0 0 0 0 0 0 2.9427 0.9790 2.1082 H 0 0 0 0 0 0 1.1824 3.5855 5.0796 H 0 0 0 0 0 0 -0.5735 4.2336 3.4552 H 0 0 0 0 0 0 1.8819 1.7313 6.0890 H 0 0 0 0 0 0 1.8691 0.7246 8.2030 H 0 0 0 0 0 0 3.0987 0.1279 10.2649 H 0 0 0 0 0 0 6.8156 1.2084 8.3914 H 0 0 0 0 0 0 5.6275 1.8208 6.3299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022555 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 1.83705 > 6.97259e-05 > 1 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 10_S_11_8_42 $$$$ ZINC03022557 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 13.3252 -1.3694 1.8304 C 0 0 0 0 0 0 11.8021 -1.1857 1.9369 C 0 0 1 0 0 0 11.3648 -1.8898 1.2263 H 0 0 0 0 0 0 11.2774 -1.5731 3.3353 C 0 0 0 0 0 0 9.7440 -1.4821 3.4099 C 0 0 0 0 0 0 9.2366 -0.0974 2.9802 C 0 0 0 0 0 0 9.7696 0.2728 1.5844 C 0 0 2 0 0 0 9.3834 -0.4678 0.8818 H 0 0 0 0 0 0 11.3173 0.2265 1.5144 C 0 0 1 0 0 0 11.6037 0.3635 0.4698 H 0 0 0 0 0 0 11.9904 1.3675 2.3122 C 0 0 0 0 0 0 9.2588 1.5854 1.1847 N 0 0 2 0 0 0 8.7899 1.8402 -0.4460 S 0 0 0 0 0 0 9.8044 1.2020 -1.2957 O 0 0 0 0 0 0 8.5182 3.2793 -0.5691 O 0 0 0 0 0 0 7.2329 0.9468 -0.5596 C 0 0 0 0 0 0 6.0660 1.6127 -0.1333 C 0 0 0 0 0 0 4.8065 0.9783 -0.2092 C 0 0 0 0 0 0 4.7324 -0.3476 -0.6967 C 0 0 0 0 0 0 5.9004 -1.0160 -1.1165 C 0 0 0 0 0 0 7.1540 -0.3762 -1.0521 C 0 0 0 0 0 0 8.2522 -1.0629 -1.4465 F 0 0 0 0 0 0 3.5826 1.7001 0.2741 C 0 0 0 0 0 0 3.6579 2.4713 1.2268 O 0 0 0 0 0 0 2.4787 1.4851 -0.4616 N 0 0 0 0 0 0 1.1619 1.9866 -0.2754 C 0 0 0 0 0 0 0.2794 1.9137 -1.3754 C 0 0 0 0 0 0 -1.0463 2.3754 -1.2597 C 0 0 0 0 0 0 -1.5041 2.9072 -0.0407 C 0 0 0 0 0 0 -0.6368 2.9744 1.0643 C 0 0 0 0 0 0 0.6896 2.5137 0.9523 C 0 0 0 0 0 0 -3.4052 3.5653 0.1229 Br 0 0 0 0 0 0 13.6019 -2.4137 1.9774 H 0 0 0 0 0 0 13.6898 -1.0710 0.8468 H 0 0 0 0 0 0 13.8601 -0.7852 2.5790 H 0 0 0 0 0 0 11.7221 -0.9308 4.0961 H 0 0 0 0 0 0 11.5893 -2.5894 3.5800 H 0 0 0 0 0 0 9.4062 -1.7043 4.4227 H 0 0 0 0 0 0 9.3042 -2.2447 2.7657 H 0 0 0 0 0 0 9.5386 0.6494 3.7151 H 0 0 0 0 0 0 8.1458 -0.0948 2.9758 H 0 0 0 0 0 0 11.7697 1.3128 3.3773 H 0 0 0 0 0 0 13.0736 1.3448 2.1999 H 0 0 0 0 0 0 11.6736 2.3481 1.9592 H 0 0 0 0 0 0 9.8896 2.3345 1.4617 H 0 0 0 0 0 0 6.1470 2.6195 0.2538 H 0 0 0 0 0 0 3.7873 -0.8711 -0.7331 H 0 0 0 0 0 0 5.8438 -2.0313 -1.4817 H 0 0 0 0 0 0 2.6278 0.9264 -1.2853 H 0 0 0 0 0 0 0.6096 1.5108 -2.3218 H 0 0 0 0 0 0 -1.7168 2.3240 -2.1048 H 0 0 0 0 0 0 -0.9917 3.3791 2.0006 H 0 0 0 0 0 0 1.3223 2.5714 1.8256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03022557 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > 5.91939 > 7.54376e-05 > 1 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > 12_R_13_7_45 $$$$ ZINC03022985 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.8483 -5.3474 0.9062 C 0 0 0 0 0 0 -4.7142 -4.3662 0.6885 C 0 0 0 0 0 0 -3.5269 -4.4648 1.4416 C 0 0 0 0 0 0 -2.4785 -3.5482 1.2322 C 0 0 0 0 0 0 -2.6055 -2.5178 0.2756 C 0 0 0 0 0 0 -3.7978 -2.4304 -0.4852 C 0 0 0 0 0 0 -4.8453 -3.3478 -0.2767 C 0 0 0 0 0 0 -5.9791 -3.2542 -1.0112 F 0 0 0 0 0 0 -1.4961 -1.6423 0.1094 N 0 0 0 0 0 0 -1.4491 -0.4333 -0.4754 C 0 0 0 0 0 0 -2.4235 0.1859 -0.8925 O 0 0 0 0 0 0 -0.0877 0.2004 -0.4970 C 0 0 0 0 0 0 1.0777 -0.5709 -0.7186 C 0 0 0 0 0 0 2.3433 0.0484 -0.7565 C 0 0 0 0 0 0 2.4622 1.4415 -0.5848 C 0 0 0 0 0 0 1.3002 2.2189 -0.3809 C 0 0 0 0 0 0 0.0337 1.5997 -0.3425 C 0 0 0 0 0 0 1.3904 4.0038 -0.1702 S 0 0 0 0 0 0 2.4147 4.5480 -1.0724 O 0 0 0 0 0 0 0.0293 4.5577 -0.1743 O 0 0 0 0 0 0 1.9704 4.1953 1.4317 N 0 0 1 0 0 0 3.3754 3.9375 1.7272 C 0 0 0 0 0 0 3.8239 4.7217 2.9413 C 0 0 0 0 0 0 4.4638 5.9781 2.7776 C 0 0 0 0 0 0 4.8734 6.7305 3.9024 C 0 0 0 0 0 0 4.6202 6.1952 5.1752 C 0 0 0 0 0 0 3.9914 4.9780 5.3370 C 0 0 0 0 0 0 3.5746 4.2112 4.2375 C 0 0 0 0 0 0 3.8673 4.7022 6.6597 O 0 0 0 0 0 0 4.4408 5.7930 7.3342 C 0 0 0 0 0 0 4.9114 6.7218 6.3913 O 0 0 0 0 0 0 3.6966 1.9986 -0.6070 F 0 0 0 0 0 0 -6.0494 -5.8984 -0.0130 H 0 0 0 0 0 0 -5.6156 -6.0655 1.6925 H 0 0 0 0 0 0 -6.7567 -4.8141 1.1879 H 0 0 0 0 0 0 -3.4152 -5.2430 2.1826 H 0 0 0 0 0 0 -1.5785 -3.6434 1.8226 H 0 0 0 0 0 0 -3.9361 -1.6731 -1.2419 H 0 0 0 0 0 0 -0.6286 -1.9446 0.5198 H 0 0 0 0 0 0 1.0124 -1.6380 -0.8789 H 0 0 0 0 0 0 3.2323 -0.5422 -0.9247 H 0 0 0 0 0 0 -0.8497 2.2063 -0.1952 H 0 0 0 0 0 0 1.6462 5.0764 1.8265 H 0 0 0 0 0 0 3.5266 2.8701 1.8899 H 0 0 0 0 0 0 3.9947 4.2167 0.8727 H 0 0 0 0 0 0 4.6406 6.3698 1.7856 H 0 0 0 0 0 0 5.3623 7.6870 3.7909 H 0 0 0 0 0 0 3.0763 3.2645 4.3841 H 0 0 0 0 0 0 5.2703 5.4468 7.9518 H 0 0 0 0 0 0 3.6908 6.2657 7.9695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03022985 > 12.4784 > 0.000145408 > 1 > 21_R_18_22_43 $$$$ ZINC03023312 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.7743 9.7954 -4.6834 C 0 0 0 0 0 0 3.3410 8.6123 -3.8772 C 0 0 1 0 0 0 2.5216 8.2009 -3.2852 H 0 0 0 0 0 0 3.8125 7.5084 -4.8449 C 0 0 0 0 0 0 4.3574 6.2860 -4.0972 C 0 0 0 0 0 0 5.5011 6.6907 -3.1636 C 0 0 0 0 0 0 5.0574 7.7852 -2.1774 C 0 0 2 0 0 0 4.2769 7.3739 -1.5345 H 0 0 0 0 0 0 4.4775 9.0280 -2.9008 C 0 0 2 0 0 0 5.2751 9.4806 -3.4928 H 0 0 0 0 0 0 3.9924 10.0749 -1.8761 C 0 0 0 0 0 0 6.2116 8.1614 -1.3548 N 0 0 2 0 0 0 6.1916 7.8272 0.3265 S 0 0 0 0 0 0 4.8880 8.2703 0.8405 O 0 0 0 0 0 0 7.4462 8.3559 0.8768 O 0 0 0 0 0 0 6.2408 6.0377 0.3562 C 0 0 0 0 0 0 7.4725 5.3698 0.2361 C 0 0 0 0 0 0 7.4971 3.9611 0.2231 C 0 0 0 0 0 0 6.2973 3.2258 0.3192 C 0 0 0 0 0 0 5.0550 3.8987 0.4343 C 0 0 0 0 0 0 5.0396 5.3134 0.4665 C 0 0 0 0 0 0 3.7646 3.1399 0.5446 C 0 0 0 0 0 0 3.6725 2.1335 1.2420 O 0 0 0 0 0 0 2.7686 3.6584 -0.1915 N 0 0 0 0 0 0 1.4089 3.2676 -0.3001 C 0 0 0 0 0 0 0.8913 2.0275 0.1466 C 0 0 0 0 0 0 -0.4766 1.7331 -0.0188 C 0 0 0 0 0 0 -1.3340 2.6668 -0.6323 C 0 0 0 0 0 0 -0.8214 3.8976 -1.0846 C 0 0 0 0 0 0 0.5447 4.1939 -0.9204 C 0 0 0 0 0 0 1.2768 5.9627 -1.5747 Br 0 0 0 0 0 0 6.3603 1.8747 0.2672 F 0 0 0 0 0 0 3.5592 10.3168 -5.2322 H 0 0 0 0 0 0 2.0341 9.4563 -5.4087 H 0 0 0 0 0 0 2.2716 10.5207 -4.0444 H 0 0 0 0 0 0 2.9870 7.1968 -5.4865 H 0 0 0 0 0 0 4.5835 7.9027 -5.5089 H 0 0 0 0 0 0 3.5581 5.8154 -3.5245 H 0 0 0 0 0 0 4.7068 5.5389 -4.8108 H 0 0 0 0 0 0 6.3435 7.0468 -3.7588 H 0 0 0 0 0 0 5.8578 5.8135 -2.6226 H 0 0 0 0 0 0 4.7772 10.3589 -1.1755 H 0 0 0 0 0 0 3.6677 10.9967 -2.3564 H 0 0 0 0 0 0 3.1584 9.6920 -1.2867 H 0 0 0 0 0 0 6.4735 9.1362 -1.4887 H 0 0 0 0 0 0 8.3847 5.9430 0.1512 H 0 0 0 0 0 0 8.4368 3.4365 0.1299 H 0 0 0 0 0 0 4.1133 5.8598 0.5755 H 0 0 0 0 0 0 2.9997 4.5006 -0.6955 H 0 0 0 0 0 0 1.5210 1.2844 0.6131 H 0 0 0 0 0 0 -0.8666 0.7858 0.3262 H 0 0 0 0 0 0 -2.3829 2.4380 -0.7571 H 0 0 0 0 0 0 -1.4735 4.6169 -1.5576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03023312 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_R_7_2_11_10 > -10.4681 > 7.40276e-05 > 1 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_R_7_2_11_10 > 12_R_13_7_45 $$$$ ZINC03023466 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.0697 2.3976 1.2369 C 0 0 0 0 0 0 -4.5538 2.4221 1.1724 C 0 0 0 0 0 0 -3.8815 3.6357 0.9199 C 0 0 0 0 0 0 -2.4757 3.6690 0.8569 C 0 0 0 0 0 0 -1.7236 2.4897 1.0364 C 0 0 0 0 0 0 -2.3998 1.2745 1.2993 C 0 0 0 0 0 0 -3.8062 1.2384 1.3645 C 0 0 0 0 0 0 -4.5963 -0.2630 1.6912 Cl 0 0 0 0 0 0 -0.3078 2.5964 0.9923 N 0 0 0 0 0 0 0.5849 1.6665 0.6081 C 0 0 0 0 0 0 0.2921 0.5260 0.2575 O 0 0 0 0 0 0 2.0136 2.1231 0.6421 C 0 0 0 0 0 0 2.3522 3.4075 0.1556 C 0 0 0 0 0 0 3.6877 3.8476 0.1904 C 0 0 0 0 0 0 4.7072 3.0121 0.6816 C 0 0 0 0 0 0 4.3804 1.7225 1.1442 C 0 0 0 0 0 0 3.0418 1.2791 1.1316 C 0 0 0 0 0 0 2.7639 0.0515 1.6301 F 0 0 0 0 0 0 4.0692 5.5166 -0.3338 S 0 0 0 0 0 0 5.3889 5.8955 0.1897 O 0 0 0 0 0 0 3.7542 5.6496 -1.7616 O 0 0 0 0 0 0 2.9102 6.4578 0.5050 N 0 0 1 0 0 0 2.9754 6.4847 1.9684 C 0 0 0 0 0 0 1.7922 5.7724 2.6093 C 0 0 0 0 0 0 0.4990 6.3006 2.4110 C 0 0 0 0 0 0 -0.6206 5.6882 3.0012 C 0 0 0 0 0 0 -0.4521 4.5337 3.7846 C 0 0 0 0 0 0 0.8329 3.9933 3.9779 C 0 0 0 0 0 0 1.9713 4.6069 3.3956 C 0 0 0 0 0 0 3.2521 4.1176 3.5414 O 0 0 0 0 0 0 3.4563 2.9921 4.3846 C 0 0 0 0 0 0 -6.4016 2.0543 2.2172 H 0 0 0 0 0 0 -6.4961 3.3853 1.0615 H 0 0 0 0 0 0 -6.4690 1.7183 0.4830 H 0 0 0 0 0 0 -4.4411 4.5477 0.7712 H 0 0 0 0 0 0 -1.9809 4.6090 0.6591 H 0 0 0 0 0 0 -1.8551 0.3560 1.4620 H 0 0 0 0 0 0 0.0785 3.4975 1.2309 H 0 0 0 0 0 0 1.6005 4.0764 -0.2377 H 0 0 0 0 0 0 5.7271 3.3675 0.7095 H 0 0 0 0 0 0 5.1530 1.0726 1.5277 H 0 0 0 0 0 0 2.9371 7.3970 0.1138 H 0 0 0 0 0 0 3.9261 6.0746 2.3119 H 0 0 0 0 0 0 2.9706 7.5235 2.2996 H 0 0 0 0 0 0 0.3671 7.1884 1.8091 H 0 0 0 0 0 0 -1.6079 6.1036 2.8553 H 0 0 0 0 0 0 -1.3111 4.0575 4.2365 H 0 0 0 0 0 0 0.9152 3.1025 4.5821 H 0 0 0 0 0 0 3.1418 3.1981 5.4086 H 0 0 0 0 0 0 2.9286 2.1123 4.0140 H 0 0 0 0 0 0 4.5187 2.7499 4.4082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03023466 > -10.0167 > 0.000165346 > 1 > 22_R_19_23_42 $$$$ ZINC03023695 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.2998 7.7874 6.6641 C 0 0 0 0 0 0 -6.2462 7.7980 5.5720 C 0 0 0 0 0 0 -5.2537 6.7972 5.5441 C 0 0 0 0 0 0 -4.2715 6.7982 4.5358 C 0 0 0 0 0 0 -4.2603 7.8034 3.5456 C 0 0 0 0 0 0 -5.2657 8.8009 3.5704 C 0 0 0 0 0 0 -6.2505 8.8013 4.5775 C 0 0 0 0 0 0 -7.4597 10.0357 4.5730 Cl 0 0 0 0 0 0 -3.2444 7.7253 2.5524 N 0 0 0 0 0 0 -2.7935 8.6792 1.7168 C 0 0 0 0 0 0 -3.2196 9.8297 1.6698 O 0 0 0 0 0 0 -1.6887 8.2299 0.8052 C 0 0 0 0 0 0 -0.6102 7.4741 1.3235 C 0 0 0 0 0 0 0.4428 7.0737 0.4803 C 0 0 0 0 0 0 0.4454 7.4239 -0.8825 C 0 0 0 0 0 0 -0.6222 8.1817 -1.4027 C 0 0 0 0 0 0 -1.6846 8.5844 -0.5673 C 0 0 0 0 0 0 -2.7043 9.2880 -1.1121 F 0 0 0 0 0 0 1.7749 6.0900 1.1610 S 0 0 0 0 0 0 2.0112 6.5033 2.5501 O 0 0 0 0 0 0 2.8706 6.0299 0.1839 O 0 0 0 0 0 0 1.0727 4.5327 1.2306 N 0 0 1 0 0 0 0.8235 3.8074 -0.0099 C 0 0 0 0 0 0 0.8074 2.3139 0.2335 C 0 0 0 0 0 0 -0.4086 1.6455 0.4760 C 0 0 0 0 0 0 -0.4143 0.2587 0.7198 C 0 0 0 0 0 0 0.7865 -0.4786 0.7310 C 0 0 0 0 0 0 2.0075 0.2011 0.4942 C 0 0 0 0 0 0 2.0154 1.5885 0.2500 C 0 0 0 0 0 0 0.6849 -1.8298 0.9784 O 0 0 0 0 0 0 1.8778 -2.6001 0.9911 C 0 0 0 0 0 0 -8.2955 7.6978 6.2287 H 0 0 0 0 0 0 -7.1559 6.9560 7.3542 H 0 0 0 0 0 0 -7.2591 8.7139 7.2378 H 0 0 0 0 0 0 -5.2404 6.0227 6.2974 H 0 0 0 0 0 0 -3.5218 6.0200 4.5392 H 0 0 0 0 0 0 -5.3117 9.5773 2.8217 H 0 0 0 0 0 0 -2.7618 6.8448 2.4894 H 0 0 0 0 0 0 -0.5636 7.2072 2.3699 H 0 0 0 0 0 0 1.2626 7.1146 -1.5181 H 0 0 0 0 0 0 -0.6335 8.4583 -2.4470 H 0 0 0 0 0 0 1.5449 3.9558 1.9249 H 0 0 0 0 0 0 1.6041 4.0337 -0.7385 H 0 0 0 0 0 0 -0.1194 4.1392 -0.4462 H 0 0 0 0 0 0 -1.3410 2.1909 0.4788 H 0 0 0 0 0 0 -1.3495 -0.2500 0.9029 H 0 0 0 0 0 0 2.9530 -0.3191 0.4959 H 0 0 0 0 0 0 2.9547 2.0942 0.0752 H 0 0 0 0 0 0 2.3855 -2.5649 0.0263 H 0 0 0 0 0 0 2.5609 -2.2643 1.7725 H 0 0 0 0 0 0 1.6310 -3.6419 1.1952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03023695 > -5.20934 > 0.000181008 > 1 > 22_R_19_23_42 $$$$ ZINC03023697 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.6776 -1.3707 2.7900 C 0 0 0 0 0 0 -5.2336 -1.0060 2.4994 C 0 0 0 0 0 0 -4.3086 -0.9042 3.5582 C 0 0 0 0 0 0 -2.9670 -0.5672 3.2988 C 0 0 0 0 0 0 -2.5301 -0.3202 1.9805 C 0 0 0 0 0 0 -3.4602 -0.4318 0.9180 C 0 0 0 0 0 0 -4.8032 -0.7702 1.1746 C 0 0 0 0 0 0 -5.9087 -0.8908 -0.1477 Cl 0 0 0 0 0 0 -1.1606 0.0235 1.8130 N 0 0 0 0 0 0 -0.5114 0.5074 0.7399 C 0 0 0 0 0 0 -1.0471 0.7848 -0.3317 O 0 0 0 0 0 0 0.9487 0.8095 0.9464 C 0 0 0 0 0 0 1.5515 1.8234 0.1661 C 0 0 0 0 0 0 2.9066 2.1546 0.3503 C 0 0 0 0 0 0 3.6918 1.4595 1.2881 C 0 0 0 0 0 0 3.1091 0.4293 2.0506 C 0 0 0 0 0 0 1.7464 0.1070 1.8880 C 0 0 0 0 0 0 1.2193 -0.8696 2.6659 F 0 0 0 0 0 0 3.6143 3.5307 -0.5544 S 0 0 0 0 0 0 4.8581 3.9413 0.1132 O 0 0 0 0 0 0 3.5949 3.2223 -1.9895 O 0 0 0 0 0 0 2.4785 4.7894 -0.3083 N 0 0 1 0 0 0 2.3350 5.3743 1.0253 C 0 0 0 0 0 0 1.2483 4.6889 1.8319 C 0 0 0 0 0 0 1.5737 3.9876 3.0231 C 0 0 0 0 0 0 0.5742 3.3044 3.7545 C 0 0 0 0 0 0 -0.7417 3.3521 3.2673 C 0 0 0 0 0 0 -1.0621 4.0425 2.1172 C 0 0 0 0 0 0 -0.0890 4.7217 1.3690 C 0 0 0 0 0 0 -2.3916 3.9319 1.8749 O 0 0 0 0 0 0 -2.9112 3.1600 2.9256 C 0 0 0 0 0 0 -1.8596 2.7756 3.7774 O 0 0 0 0 0 0 -6.9454 -2.2937 2.2746 H 0 0 0 0 0 0 -6.8489 -1.5172 3.8565 H 0 0 0 0 0 0 -7.3449 -0.5802 2.4453 H 0 0 0 0 0 0 -4.6225 -1.0846 4.5762 H 0 0 0 0 0 0 -2.2775 -0.4892 4.1276 H 0 0 0 0 0 0 -3.1726 -0.2667 -0.1090 H 0 0 0 0 0 0 -0.5697 -0.1124 2.6204 H 0 0 0 0 0 0 0.9695 2.3821 -0.5541 H 0 0 0 0 0 0 4.7299 1.7267 1.4229 H 0 0 0 0 0 0 3.7034 -0.1095 2.7741 H 0 0 0 0 0 0 2.5742 5.4858 -1.0442 H 0 0 0 0 0 0 3.2899 5.3499 1.5530 H 0 0 0 0 0 0 2.0704 6.4270 0.9199 H 0 0 0 0 0 0 2.5960 3.9583 3.3721 H 0 0 0 0 0 0 0.8112 2.7622 4.6578 H 0 0 0 0 0 0 -0.3571 5.2388 0.4593 H 0 0 0 0 0 0 -3.4103 2.2809 2.5182 H 0 0 0 0 0 0 -3.6360 3.7521 3.4855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03023697 > -8.00569 > 0.000109369 > 1 > 22_R_19_23_43 $$$$ ZINC03024364 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.9095 5.3489 -0.0056 C 0 0 0 0 0 0 -5.9225 6.2964 -0.2503 C 0 0 0 0 0 0 -5.6430 7.4524 -1.0008 C 0 0 0 0 0 0 -4.3489 7.6609 -1.5107 C 0 0 0 0 0 0 -3.3334 6.7157 -1.2682 C 0 0 0 0 0 0 -3.6006 5.5565 -0.5070 C 0 0 0 0 0 0 -2.5308 4.6397 -0.3217 N 0 0 0 0 0 0 -2.3944 3.6554 0.5863 C 0 0 0 0 0 0 -3.2213 3.3743 1.4491 O 0 0 0 0 0 0 -1.1115 2.8861 0.4649 C 0 0 0 0 0 0 0.1090 3.5784 0.2855 C 0 0 0 0 0 0 1.3151 2.8651 0.1529 C 0 0 0 0 0 0 1.3304 1.4606 0.2319 C 0 0 0 0 0 0 0.1213 0.7668 0.4361 C 0 0 0 0 0 0 -1.0953 1.4713 0.5482 C 0 0 0 0 0 0 -2.2401 0.7660 0.7022 F 0 0 0 0 0 0 2.8308 3.7653 -0.1633 S 0 0 0 0 0 0 2.7050 5.1170 0.3993 O 0 0 0 0 0 0 3.9661 2.8956 0.1704 O 0 0 0 0 0 0 2.8162 3.9190 -1.8754 N 0 0 2 0 0 0 1.8394 4.7785 -2.5484 C 0 0 0 0 0 0 0.7568 3.9112 -3.2272 C 0 0 0 0 0 0 -0.5014 4.7163 -3.5921 C 0 0 0 0 0 0 -0.4674 5.4073 -4.9669 C 0 0 0 0 0 0 0.8793 6.0156 -5.3994 C 0 0 0 0 0 0 1.6876 6.6969 -4.2824 C 0 0 0 0 0 0 2.5879 5.7180 -3.5083 C 0 0 0 0 0 0 -7.0968 8.8074 -1.3534 Br 0 0 0 0 0 0 -5.1667 4.4678 0.5636 H 0 0 0 0 0 0 -6.9182 6.1356 0.1362 H 0 0 0 0 0 0 -4.1397 8.5496 -2.0878 H 0 0 0 0 0 0 -2.3471 6.8999 -1.6679 H 0 0 0 0 0 0 -1.7401 4.7620 -0.9306 H 0 0 0 0 0 0 0.1384 4.6579 0.2456 H 0 0 0 0 0 0 2.2646 0.9257 0.1360 H 0 0 0 0 0 0 0.1186 -0.3118 0.4987 H 0 0 0 0 0 0 3.0437 3.0449 -2.3451 H 0 0 0 0 0 0 1.3688 5.4033 -1.7878 H 0 0 0 0 0 0 1.1545 3.3980 -4.1041 H 0 0 0 0 0 0 0.4499 3.1210 -2.5422 H 0 0 0 0 0 0 -0.6946 5.4603 -2.8195 H 0 0 0 0 0 0 -1.3671 4.0524 -3.5744 H 0 0 0 0 0 0 -1.2303 6.1873 -4.9747 H 0 0 0 0 0 0 -0.7773 4.6954 -5.7335 H 0 0 0 0 0 0 0.6794 6.7446 -6.1863 H 0 0 0 0 0 0 1.4931 5.2493 -5.8750 H 0 0 0 0 0 0 1.0372 7.2541 -3.6072 H 0 0 0 0 0 0 2.3377 7.4408 -4.7452 H 0 0 0 0 0 0 3.3024 6.3018 -2.9249 H 0 0 0 0 0 0 3.1894 5.1398 -4.2112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03024364 > 3.50872 > 0.000109124 > 1 > 20_S_17_21_37 $$$$ ZINC03024379 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.9533 -0.6925 3.7912 C 0 0 0 0 0 0 -6.9422 -1.6877 3.9177 C 0 0 0 0 0 0 -6.6407 -3.0270 3.6131 C 0 0 0 0 0 0 -5.3469 -3.3738 3.1846 C 0 0 0 0 0 0 -4.3555 -2.3815 3.0572 C 0 0 0 0 0 0 -4.6499 -1.0316 3.3499 C 0 0 0 0 0 0 -3.5917 -0.0928 3.2078 N 0 0 0 0 0 0 -3.6390 1.2510 3.1486 C 0 0 0 0 0 0 -4.6626 1.9262 3.2162 O 0 0 0 0 0 0 -2.3009 1.9037 2.9710 C 0 0 0 0 0 0 -1.4198 1.4354 1.9686 C 0 0 0 0 0 0 -0.1729 2.0579 1.7772 C 0 0 0 0 0 0 0.2106 3.1573 2.5670 C 0 0 0 0 0 0 -0.6658 3.6315 3.5632 C 0 0 0 0 0 0 -1.9166 3.0122 3.7657 C 0 0 0 0 0 0 -2.7235 3.4831 4.7451 F 0 0 0 0 0 0 0.9041 1.4555 0.4803 S 0 0 0 0 0 0 1.1947 0.0390 0.7350 O 0 0 0 0 0 0 1.9806 2.4308 0.2609 O 0 0 0 0 0 0 -0.1070 1.5033 -0.9008 N 0 0 1 0 0 0 -0.4640 2.8156 -1.4425 C 0 0 0 0 0 0 -1.5891 2.6779 -2.4794 C 0 0 0 0 0 0 -2.0048 4.0133 -3.0727 C 0 0 0 0 0 0 -1.6850 4.3619 -4.3343 C 0 0 0 0 0 0 -2.1082 5.6628 -4.9936 C 0 0 0 0 0 0 -3.2315 6.3724 -4.2195 C 0 0 0 0 0 0 -2.9572 6.3563 -2.7109 C 0 0 0 0 0 0 -2.8440 4.9175 -2.1756 C 0 0 0 0 0 0 -8.0595 -4.4511 3.7954 Br 0 0 0 0 0 0 -6.2223 0.3212 4.0477 H 0 0 0 0 0 0 -7.9347 -1.4241 4.2523 H 0 0 0 0 0 0 -5.1188 -4.4042 2.9549 H 0 0 0 0 0 0 -3.3688 -2.6717 2.7263 H 0 0 0 0 0 0 -2.6695 -0.4849 3.1095 H 0 0 0 0 0 0 -1.6907 0.6124 1.3225 H 0 0 0 0 0 0 1.1685 3.6301 2.4035 H 0 0 0 0 0 0 -0.3832 4.4735 4.1783 H 0 0 0 0 0 0 0.3010 0.8974 -1.6111 H 0 0 0 0 0 0 -0.7723 3.4679 -0.6253 H 0 0 0 0 0 0 0.4214 3.2706 -1.8907 H 0 0 0 0 0 0 -1.2659 2.0147 -3.2831 H 0 0 0 0 0 0 -2.4669 2.2101 -2.0311 H 0 0 0 0 0 0 -1.0829 3.7000 -4.9404 H 0 0 0 0 0 0 -1.2313 6.3075 -5.0627 H 0 0 0 0 0 0 -2.4333 5.4603 -6.0147 H 0 0 0 0 0 0 -3.3417 7.3971 -4.5764 H 0 0 0 0 0 0 -4.1823 5.8745 -4.4162 H 0 0 0 0 0 0 -2.0289 6.8934 -2.5105 H 0 0 0 0 0 0 -3.7428 6.8916 -2.1763 H 0 0 0 0 0 0 -3.8375 4.4752 -2.0915 H 0 0 0 0 0 0 -2.4306 4.9444 -1.1679 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03024379 > -0.61157 > 0.000101178 > 1 > 20_R_17_21_38 $$$$ ZINC03025112 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.4981 7.4089 3.2507 C 0 0 0 0 0 0 3.3653 7.2213 2.2328 C 0 0 0 0 0 0 2.9391 5.7524 2.0383 C 0 0 1 0 0 0 3.8239 5.1633 1.7942 H 0 0 0 0 0 0 2.2767 5.1493 3.2945 C 0 0 0 0 0 0 1.7692 3.7289 3.0950 C 0 0 0 0 0 0 0.3828 3.4709 3.0266 C 0 0 0 0 0 0 -0.0855 2.1494 2.8913 C 0 0 0 0 0 0 0.8294 1.0814 2.8221 C 0 0 0 0 0 0 2.2130 1.3359 2.8730 C 0 0 0 0 0 0 2.6823 2.6565 3.0102 C 0 0 0 0 0 0 2.0033 5.6706 0.9142 N 0 0 1 0 0 0 2.5749 5.3331 -0.6686 S 0 0 0 0 0 0 3.7757 6.1501 -0.8915 O 0 0 0 0 0 0 1.4088 5.4265 -1.5569 O 0 0 0 0 0 0 3.0544 3.6103 -0.5576 C 0 0 0 0 0 0 4.3916 3.2686 -0.2832 C 0 0 0 0 0 0 4.7545 1.9107 -0.1909 C 0 0 0 0 0 0 3.7880 0.9012 -0.3770 C 0 0 0 0 0 0 2.4426 1.2443 -0.6604 C 0 0 0 0 0 0 2.0840 2.6101 -0.7528 C 0 0 0 0 0 0 1.4068 0.1848 -0.8945 C 0 0 0 0 0 0 1.6440 -0.7842 -1.6102 O 0 0 0 0 0 0 0.2426 0.4074 -0.2594 N 0 0 0 0 0 0 -0.9512 -0.3657 -0.2533 C 0 0 0 0 0 0 -2.1237 0.2686 0.2110 C 0 0 0 0 0 0 -3.3435 -0.4325 0.2682 C 0 0 0 0 0 0 -3.4027 -1.7825 -0.1323 C 0 0 0 0 0 0 -2.2350 -2.4269 -0.5875 C 0 0 0 0 0 0 -1.0156 -1.7255 -0.6461 C 0 0 0 0 0 0 -2.2836 -3.7268 -0.9639 F 0 0 0 0 0 0 -4.7103 -2.5462 -0.0751 C 0 0 0 0 0 0 4.1690 -0.3914 -0.2492 F 0 0 0 0 0 0 4.8070 8.4539 3.2901 H 0 0 0 0 0 0 4.1934 7.1229 4.2570 H 0 0 0 0 0 0 5.3738 6.8187 2.9792 H 0 0 0 0 0 0 3.7013 7.6303 1.2786 H 0 0 0 0 0 0 2.5056 7.8255 2.5260 H 0 0 0 0 0 0 2.9880 5.1327 4.1209 H 0 0 0 0 0 0 1.4543 5.7857 3.6251 H 0 0 0 0 0 0 -0.3290 4.2812 3.1037 H 0 0 0 0 0 0 -1.1479 1.9521 2.8644 H 0 0 0 0 0 0 0.4713 0.0646 2.7340 H 0 0 0 0 0 0 2.9151 0.5152 2.8188 H 0 0 0 0 0 0 3.7462 2.8395 3.0656 H 0 0 0 0 0 0 1.1670 5.1277 1.1189 H 0 0 0 0 0 0 5.1280 4.0478 -0.1481 H 0 0 0 0 0 0 5.7769 1.6352 0.0228 H 0 0 0 0 0 0 1.0728 2.9059 -0.9925 H 0 0 0 0 0 0 0.2198 1.2557 0.2839 H 0 0 0 0 0 0 -2.1026 1.3036 0.5202 H 0 0 0 0 0 0 -4.2326 0.0710 0.6193 H 0 0 0 0 0 0 -0.1444 -2.2623 -0.9894 H 0 0 0 0 0 0 -4.6165 -3.4013 0.5949 H 0 0 0 0 0 0 -5.5285 -1.9199 0.2804 H 0 0 0 0 0 0 -4.9704 -2.9187 -1.0664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 12 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03025112 > 3_S_12_5_2_4 > -3.78879 > 5.87574e-05 > 1 > 3_S_12_5_2_4 > 12_S_13_3_46 $$$$ ZINC03025345 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.6241 5.3701 4.2570 C 0 0 0 0 0 0 2.7681 6.2200 5.3710 C 0 0 0 0 0 0 2.0469 5.9658 6.5615 C 0 0 0 0 0 0 1.2015 4.8367 6.6252 C 0 0 0 0 0 0 1.0569 3.9863 5.5115 C 0 0 0 0 0 0 1.7706 4.2506 4.3253 C 0 0 0 0 0 0 1.6152 3.3539 3.1164 C 0 0 0 0 0 0 0.8007 4.0012 2.0934 N 0 0 2 0 0 0 1.4476 4.1682 0.5188 S 0 0 0 0 0 0 2.8290 4.6481 0.6679 O 0 0 0 0 0 0 0.4616 4.9264 -0.2612 O 0 0 0 0 0 0 1.4784 2.4789 -0.0756 C 0 0 0 0 0 0 0.2826 1.7347 -0.0928 C 0 0 0 0 0 0 0.2999 0.3977 -0.5403 C 0 0 0 0 0 0 1.5104 -0.1873 -0.9638 C 0 0 0 0 0 0 2.7051 0.5604 -0.9409 C 0 0 0 0 0 0 2.6920 1.8979 -0.4942 C 0 0 0 0 0 0 1.5338 -2.1021 -1.6003 Br 0 0 0 0 0 0 2.1971 6.8514 7.7649 C 0 0 0 0 0 0 2.0906 6.4017 8.9039 O 0 0 0 0 0 0 2.3797 8.1515 7.4988 N 0 0 0 0 0 0 2.5260 9.2092 8.4932 C 0 0 0 0 0 0 1.1408 9.8097 8.8189 C 0 0 0 0 0 0 1.1455 10.6916 10.0785 C 0 0 0 0 0 0 1.5036 12.1712 9.8530 C 0 0 0 0 0 0 2.6472 12.4571 8.8642 C 0 0 0 0 0 0 3.8013 11.4415 8.8826 C 0 0 0 0 0 0 3.5475 10.2339 7.9637 C 0 0 0 0 0 0 3.1751 5.5744 3.3485 H 0 0 0 0 0 0 3.4456 7.0589 5.3045 H 0 0 0 0 0 0 0.6591 4.6250 7.5368 H 0 0 0 0 0 0 0.3977 3.1325 5.5761 H 0 0 0 0 0 0 1.1501 2.4088 3.3987 H 0 0 0 0 0 0 2.6042 3.1097 2.7244 H 0 0 0 0 0 0 0.4888 4.9164 2.4141 H 0 0 0 0 0 0 -0.6365 2.1992 0.2349 H 0 0 0 0 0 0 -0.6120 -0.1813 -0.5609 H 0 0 0 0 0 0 3.6289 0.1049 -1.2671 H 0 0 0 0 0 0 3.6025 2.4796 -0.4726 H 0 0 0 0 0 0 2.3899 8.4146 6.5271 H 0 0 0 0 0 0 2.9373 8.7697 9.4052 H 0 0 0 0 0 0 0.7315 10.3527 7.9661 H 0 0 0 0 0 0 0.4496 8.9862 9.0066 H 0 0 0 0 0 0 1.8165 10.2590 10.8219 H 0 0 0 0 0 0 0.1566 10.6546 10.5373 H 0 0 0 0 0 0 1.7522 12.6083 10.8212 H 0 0 0 0 0 0 0.6167 12.7081 9.5135 H 0 0 0 0 0 0 3.0425 13.4493 9.0870 H 0 0 0 0 0 0 2.2454 12.5332 7.8529 H 0 0 0 0 0 0 4.0321 11.1234 9.9002 H 0 0 0 0 0 0 4.6977 11.9471 8.5211 H 0 0 0 0 0 0 4.4984 9.7197 7.8148 H 0 0 0 0 0 0 3.2481 10.5895 6.9768 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03025345 > -10.1091 > 8.6739e-05 > 1 > 8_R_9_7_35 $$$$ ZINC03025358 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.2705 0.7129 -3.7279 C 0 0 0 0 0 0 -4.9106 1.0781 -3.7694 C 0 0 0 0 0 0 -4.0537 0.7803 -2.6873 C 0 0 0 0 0 0 -4.5730 0.0846 -1.5697 C 0 0 0 0 0 0 -5.9330 -0.2806 -1.5273 C 0 0 0 0 0 0 -6.7865 0.0408 -2.6019 C 0 0 0 0 0 0 -8.2411 -0.3735 -2.5582 C 0 0 0 0 0 0 -8.3935 -1.7729 -2.9393 N 0 0 2 0 0 0 -9.6192 -2.7100 -2.2015 S 0 0 0 0 0 0 -9.4685 -4.0778 -2.7132 O 0 0 0 0 0 0 -9.5725 -2.4288 -0.7596 O 0 0 0 0 0 0 -11.1167 -1.9999 -2.8808 C 0 0 0 0 0 0 -12.1091 -1.4863 -2.0223 C 0 0 0 0 0 0 -13.2739 -0.9112 -2.5713 C 0 0 0 0 0 0 -13.4383 -0.8497 -3.9700 C 0 0 0 0 0 0 -12.4406 -1.3615 -4.8241 C 0 0 0 0 0 0 -11.2746 -1.9373 -4.2791 C 0 0 0 0 0 0 -15.1047 -0.0223 -4.7516 Br 0 0 0 0 0 0 -2.6031 1.1639 -2.7594 C 0 0 0 0 0 0 -2.0167 1.2477 -3.8366 O 0 0 0 0 0 0 -2.0286 1.4640 -1.5919 N 0 0 0 0 0 0 -0.6470 1.8762 -1.4126 C 0 0 0 0 0 0 -0.1349 1.3063 -0.0862 C 0 0 1 0 0 0 -0.1126 0.2150 -0.1268 H 0 0 0 0 0 0 1.2283 1.8371 0.3537 C 0 0 0 0 0 0 1.1588 1.8043 1.8759 C 0 0 0 0 0 0 -0.2964 1.4436 2.1840 C 0 0 0 0 0 0 -0.9912 1.7038 0.9736 O 0 0 0 0 0 0 -6.9107 0.9452 -4.5668 H 0 0 0 0 0 0 -4.5183 1.5888 -4.6383 H 0 0 0 0 0 0 -3.9328 -0.1853 -0.7421 H 0 0 0 0 0 0 -6.3193 -0.8147 -0.6700 H 0 0 0 0 0 0 -8.6186 -0.2142 -1.5467 H 0 0 0 0 0 0 -8.8427 0.2513 -3.2194 H 0 0 0 0 0 0 -7.5053 -2.2714 -2.9265 H 0 0 0 0 0 0 -11.9732 -1.5380 -0.9515 H 0 0 0 0 0 0 -14.0430 -0.5168 -1.9232 H 0 0 0 0 0 0 -12.5734 -1.3113 -5.8950 H 0 0 0 0 0 0 -10.4998 -2.3347 -4.9192 H 0 0 0 0 0 0 -2.5872 1.4173 -0.7531 H 0 0 0 0 0 0 -0.6094 2.9661 -1.4077 H 0 0 0 0 0 0 -0.0164 1.5340 -2.2355 H 0 0 0 0 0 0 2.0501 1.2428 -0.0471 H 0 0 0 0 0 0 1.3654 2.8659 0.0182 H 0 0 0 0 0 0 1.8441 1.0725 2.3049 H 0 0 0 0 0 0 1.4129 2.7817 2.2879 H 0 0 0 0 0 0 -0.3868 0.3841 2.4298 H 0 0 0 0 0 0 -0.7074 2.0208 3.0128 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03025358 > 23_R_28_22_25_24 > -17.9385 > 7.72865e-05 > 1 > 8_R_9_7_35 > 23_R_28_22_25_24 $$$$ ZINC03025360 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.6865 1.7944 -6.0253 C 0 0 0 0 0 0 0.0213 1.4186 -4.8668 C 0 0 0 0 0 0 -0.4372 1.8050 -3.5884 C 0 0 0 0 0 0 -1.6067 2.5953 -3.4865 C 0 0 0 0 0 0 -2.3148 2.9718 -4.6447 C 0 0 0 0 0 0 -1.8540 2.5760 -5.9166 C 0 0 0 0 0 0 -2.6281 2.9702 -7.1555 C 0 0 0 0 0 0 -3.7374 2.0526 -7.3878 N 0 0 2 0 0 0 -5.1767 2.6461 -8.0956 S 0 0 0 0 0 0 -6.1251 1.5255 -8.1217 O 0 0 0 0 0 0 -5.5080 3.9060 -7.4152 O 0 0 0 0 0 0 -4.6661 3.0114 -9.7731 C 0 0 0 0 0 0 -4.8192 4.3125 -10.2922 C 0 0 0 0 0 0 -4.3940 4.5910 -11.6076 C 0 0 0 0 0 0 -3.8172 3.5723 -12.3930 C 0 0 0 0 0 0 -3.6629 2.2736 -11.8674 C 0 0 0 0 0 0 -4.0868 1.9911 -10.5526 C 0 0 0 0 0 0 -3.2067 3.9757 -14.2737 Br 0 0 0 0 0 0 0.3413 1.4066 -2.3671 C 0 0 0 0 0 0 1.5574 1.2331 -2.4126 O 0 0 0 0 0 0 -0.3841 1.1962 -1.2658 N 0 0 0 0 0 0 0.1416 0.7856 0.0248 C 0 0 0 0 0 0 -0.6961 1.4434 1.1257 C 0 0 2 0 0 0 -0.5767 2.5287 1.0946 H 0 0 0 0 0 0 -0.4133 0.9306 2.5367 C 0 0 0 0 0 0 -1.7527 1.0686 3.2509 C 0 0 0 0 0 0 -2.7344 1.4697 2.1473 C 0 0 0 0 0 0 -2.0684 1.1325 0.9397 O 0 0 0 0 0 0 -0.3276 1.4801 -6.9949 H 0 0 0 0 0 0 0.9219 0.8265 -4.9562 H 0 0 0 0 0 0 -1.9658 2.9265 -2.5227 H 0 0 0 0 0 0 -3.2109 3.5704 -4.5553 H 0 0 0 0 0 0 -3.0010 3.9876 -7.0255 H 0 0 0 0 0 0 -1.9776 2.9843 -8.0307 H 0 0 0 0 0 0 -3.9486 1.4916 -6.5644 H 0 0 0 0 0 0 -5.2621 5.0864 -9.6817 H 0 0 0 0 0 0 -4.5087 5.5839 -12.0176 H 0 0 0 0 0 0 -3.2204 1.4978 -12.4751 H 0 0 0 0 0 0 -3.9764 1.0010 -10.1339 H 0 0 0 0 0 0 -1.3850 1.3121 -1.3174 H 0 0 0 0 0 0 0.0853 -0.3015 0.0907 H 0 0 0 0 0 0 1.1916 1.0631 0.1366 H 0 0 0 0 0 0 -0.1215 -0.1202 2.5116 H 0 0 0 0 0 0 0.3874 1.4879 3.0240 H 0 0 0 0 0 0 -2.0415 0.1181 3.7010 H 0 0 0 0 0 0 -1.7237 1.8181 4.0425 H 0 0 0 0 0 0 -3.6941 0.9587 2.2306 H 0 0 0 0 0 0 -2.9189 2.5451 2.1679 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03025360 > 23_S_28_22_25_24 > -17.9431 > 9.83835e-05 > 1 > 8_R_9_7_35 > 23_S_28_22_25_24 $$$$ ZINC03031098 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.2313 -1.1118 1.0090 C 0 0 0 0 0 0 1.1321 -0.0511 0.7238 O 0 0 0 0 0 0 0.6089 1.2074 0.5018 C 0 0 0 0 0 0 -0.7623 1.5318 0.6517 C 0 0 0 0 0 0 -1.2140 2.8426 0.4074 C 0 0 0 0 0 0 -0.3052 3.8419 0.0169 C 0 0 0 0 0 0 1.0588 3.5321 -0.1340 C 0 0 0 0 0 0 1.5166 2.2133 0.1011 C 0 0 0 0 0 0 2.8722 1.8106 -0.0077 N 0 0 0 0 0 0 3.8959 2.3885 -0.6571 C 0 0 0 0 0 0 3.8296 3.4612 -1.2509 O 0 0 0 0 0 0 5.1816 1.6151 -0.5830 C 0 0 0 0 0 0 5.1621 0.2050 -0.7053 C 0 0 0 0 0 0 6.3589 -0.5306 -0.6233 C 0 0 0 0 0 0 7.5929 0.1231 -0.4545 C 0 0 0 0 0 0 7.6222 1.5280 -0.3552 C 0 0 0 0 0 0 6.4262 2.2731 -0.4136 C 0 0 0 0 0 0 6.4967 3.6174 -0.2736 F 0 0 0 0 0 0 6.2932 -2.3191 -0.6839 S 0 0 0 0 0 0 5.0582 -2.7287 -1.3673 O 0 0 0 0 0 0 7.6078 -2.8171 -1.1087 O 0 0 0 0 0 0 6.1246 -2.7342 0.9752 N 0 0 2 0 0 0 4.8959 -2.4205 1.7091 C 0 0 0 0 0 0 5.1434 -1.2252 2.6551 C 0 0 0 0 0 0 3.8380 -0.5845 3.1537 C 0 0 0 0 0 0 3.2302 -1.2155 4.4191 C 0 0 0 0 0 0 3.3330 -2.7465 4.5432 C 0 0 0 0 0 0 3.1199 -3.5299 3.2375 C 0 0 0 0 0 0 4.4110 -3.6965 2.4178 C 0 0 0 0 0 0 -0.8653 5.4478 -0.2683 Cl 0 0 0 0 0 0 -0.2771 -0.9562 1.9614 H 0 0 0 0 0 0 -0.5096 -1.2330 0.2175 H 0 0 0 0 0 0 0.7874 -2.0462 1.0805 H 0 0 0 0 0 0 -1.4897 0.7950 0.9553 H 0 0 0 0 0 0 -2.2601 3.0862 0.5229 H 0 0 0 0 0 0 1.7336 4.3237 -0.4234 H 0 0 0 0 0 0 3.0563 0.9034 0.3900 H 0 0 0 0 0 0 4.2358 -0.3311 -0.8571 H 0 0 0 0 0 0 8.5048 -0.4542 -0.4005 H 0 0 0 0 0 0 8.5628 2.0430 -0.2240 H 0 0 0 0 0 0 6.9934 -2.6130 1.4914 H 0 0 0 0 0 0 4.1333 -2.1427 0.9794 H 0 0 0 0 0 0 5.7791 -1.5097 3.4949 H 0 0 0 0 0 0 5.6959 -0.4542 2.1182 H 0 0 0 0 0 0 3.0991 -0.5962 2.3530 H 0 0 0 0 0 0 4.0155 0.4721 3.3595 H 0 0 0 0 0 0 2.1807 -0.9220 4.4730 H 0 0 0 0 0 0 3.6982 -0.7731 5.2998 H 0 0 0 0 0 0 2.5939 -3.0727 5.2765 H 0 0 0 0 0 0 4.2976 -3.0166 4.9754 H 0 0 0 0 0 0 2.3265 -3.0853 2.6369 H 0 0 0 0 0 0 2.7680 -4.5288 3.4987 H 0 0 0 0 0 0 4.2357 -4.4610 1.6585 H 0 0 0 0 0 0 5.1998 -4.0962 3.0567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03031098 > -2.93971 > 6.58166e-05 > 1 > 22_S_19_23_41 $$$$ ZINC03031776 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.5933 -0.2946 -0.0202 C 0 0 0 0 0 0 -0.1082 -0.5681 -0.1382 C 0 0 0 0 0 0 0.8237 0.3668 0.3502 C 0 0 0 0 0 0 2.2072 0.1228 0.2343 C 0 0 0 0 0 0 2.6642 -1.0647 -0.3880 C 0 0 0 0 0 0 1.7255 -2.0199 -0.8595 C 0 0 0 0 0 0 0.3454 -1.7568 -0.7405 C 0 0 0 0 0 0 2.1619 -3.3344 -1.4835 C 0 0 0 0 0 0 4.0600 -1.2983 -0.4538 N 0 0 0 0 0 0 4.8024 -1.3525 -1.5713 C 0 0 0 0 0 0 4.3458 -1.2919 -2.7111 O 0 0 0 0 0 0 6.2742 -1.5015 -1.3281 C 0 0 0 0 0 0 6.7377 -2.4776 -0.4155 C 0 0 0 0 0 0 8.1185 -2.6622 -0.2183 C 0 0 0 0 0 0 9.0538 -1.8718 -0.9114 C 0 0 0 0 0 0 8.5973 -0.8950 -1.8181 C 0 0 0 0 0 0 7.2158 -0.7121 -2.0331 C 0 0 0 0 0 0 6.8156 0.2436 -2.9041 F 0 0 0 0 0 0 8.6754 -3.9643 0.8795 S 0 0 0 0 0 0 10.1282 -4.1276 0.7342 O 0 0 0 0 0 0 8.0640 -3.7592 2.1989 O 0 0 0 0 0 0 7.9454 -5.3673 0.2218 N 0 0 1 0 0 0 8.3345 -5.7945 -1.1261 C 0 0 0 0 0 0 7.3776 -5.2736 -2.1910 C 0 0 0 0 0 0 5.9960 -5.5284 -2.0414 C 0 0 0 0 0 0 5.0700 -5.0309 -2.9774 C 0 0 0 0 0 0 5.5184 -4.2692 -4.0713 C 0 0 0 0 0 0 6.8938 -4.0217 -4.2366 C 0 0 0 0 0 0 7.8266 -4.5240 -3.3082 C 0 0 0 0 0 0 9.5012 -4.1804 -3.5605 Cl 0 0 0 0 0 0 3.1872 1.1562 0.7639 C 0 0 0 0 0 0 -1.8088 0.3208 0.8536 H 0 0 0 0 0 0 -1.9492 0.2303 -0.9070 H 0 0 0 0 0 0 -2.1543 -1.2245 0.0773 H 0 0 0 0 0 0 0.4727 1.2784 0.8117 H 0 0 0 0 0 0 -0.3723 -2.4743 -1.1110 H 0 0 0 0 0 0 2.4623 -3.1753 -2.5192 H 0 0 0 0 0 0 3.0005 -3.7679 -0.9391 H 0 0 0 0 0 0 1.3517 -4.0634 -1.4760 H 0 0 0 0 0 0 4.5651 -1.2341 0.4139 H 0 0 0 0 0 0 6.0487 -3.1232 0.1102 H 0 0 0 0 0 0 10.1118 -2.0301 -0.7596 H 0 0 0 0 0 0 9.3059 -0.2873 -2.3616 H 0 0 0 0 0 0 8.0115 -6.1228 0.9008 H 0 0 0 0 0 0 9.3703 -5.5126 -1.3141 H 0 0 0 0 0 0 8.3131 -6.8838 -1.1656 H 0 0 0 0 0 0 5.6421 -6.0982 -1.1944 H 0 0 0 0 0 0 4.0143 -5.2244 -2.8533 H 0 0 0 0 0 0 4.8082 -3.8676 -4.7803 H 0 0 0 0 0 0 7.2349 -3.4346 -5.0769 H 0 0 0 0 0 0 3.8593 1.4834 -0.0303 H 0 0 0 0 0 0 2.6703 2.0373 1.1447 H 0 0 0 0 0 0 3.7822 0.7387 1.5760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03031776 > -14.9418 > 0.000120001 > 1 > 22_R_19_23_44 $$$$ ZINC03032337 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.0888 2.7467 2.1875 C 0 0 0 0 0 0 -1.3970 2.2875 1.9352 C 0 0 0 0 0 0 -2.0239 2.5562 0.6982 C 0 0 0 0 0 0 -1.3339 3.3164 -0.2743 C 0 0 0 0 0 0 -0.0286 3.7769 -0.0206 C 0 0 0 0 0 0 0.5967 3.4891 1.2067 C 0 0 0 0 0 0 0.9422 4.8561 -1.4226 Br 0 0 0 0 0 0 -3.4229 2.0765 0.4501 C 0 0 0 0 0 0 -4.2312 1.9917 1.3716 O 0 0 0 0 0 0 -3.6712 1.6803 -0.8064 N 0 0 0 0 0 0 -4.9584 1.3003 -1.3851 C 0 0 0 0 0 0 -6.1397 2.1596 -0.9576 C 0 0 0 0 0 0 -7.0938 1.6631 -0.0464 C 0 0 0 0 0 0 -8.1652 2.4761 0.3719 C 0 0 0 0 0 0 -8.3030 3.7925 -0.1292 C 0 0 0 0 0 0 -7.3412 4.2850 -1.0380 C 0 0 0 0 0 0 -6.2664 3.4740 -1.4510 C 0 0 0 0 0 0 -9.4137 4.6885 0.3352 C 0 0 0 0 0 0 -9.2879 5.9122 0.3676 O 0 0 0 0 0 0 -10.5595 4.0794 0.6704 N 0 0 0 0 0 0 -11.7705 4.7783 1.0872 C 0 0 0 0 0 0 -11.6165 5.4035 2.4898 C 0 0 0 0 0 0 -12.7966 6.3102 2.8794 C 0 0 0 0 0 0 -12.3884 6.3680 5.3372 C 0 0 0 0 0 0 -12.0753 7.2911 6.5300 C 0 0 0 0 0 0 -13.0739 8.2986 6.6060 O 0 0 0 0 0 0 -13.1073 9.1324 5.4566 C 0 0 0 0 0 0 -13.4583 8.2691 4.2304 C 0 0 0 0 0 0 0.3870 2.5325 3.1338 H 0 0 0 0 0 0 -1.9242 1.7242 2.6937 H 0 0 0 0 0 0 -1.7991 3.5682 -1.2157 H 0 0 0 0 0 0 1.5990 3.8454 1.3951 H 0 0 0 0 0 0 -2.8876 1.7159 -1.4378 H 0 0 0 0 0 0 -4.8768 1.3347 -2.4719 H 0 0 0 0 0 0 -5.1548 0.2586 -1.1271 H 0 0 0 0 0 0 -6.9850 0.6677 0.3603 H 0 0 0 0 0 0 -8.8585 2.0812 1.0990 H 0 0 0 0 0 0 -7.4205 5.2964 -1.4122 H 0 0 0 0 0 0 -5.5317 3.8689 -2.1379 H 0 0 0 0 0 0 -10.5910 3.0788 0.5395 H 0 0 0 0 0 0 -11.9978 5.5478 0.3458 H 0 0 0 0 0 0 -12.6050 4.0760 1.0713 H 0 0 0 0 0 0 -11.4876 4.6034 3.2196 H 0 0 0 0 0 0 -10.7017 5.9967 2.5220 H 0 0 0 0 0 0 -13.0074 6.9735 2.0381 H 0 0 0 0 0 0 -13.7007 5.7194 3.0392 H 0 0 0 0 0 0 -13.3228 5.8350 5.5245 H 0 0 0 0 0 0 -11.6048 5.6134 5.2613 H 0 0 0 0 0 0 -11.0860 7.7423 6.4344 H 0 0 0 0 0 0 -12.0754 6.7205 7.4596 H 0 0 0 0 0 0 -12.1500 9.6401 5.3256 H 0 0 0 0 0 0 -13.8611 9.9074 5.6018 H 0 0 0 0 0 0 -13.4581 8.8941 3.3354 H 0 0 0 0 0 0 -14.4711 7.8756 4.3399 H 0 0 0 0 0 0 -12.4970 7.1461 4.0732 N 0 3 0 0 0 0 -11.5920 7.5670 3.9019 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03032337 > 19.207 > 7.96247e-05 > 1 $$$$ ZINC03046364 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.8061 -0.1351 2.6976 C 0 0 0 0 0 0 -2.4142 0.9818 3.4753 O 0 0 0 0 0 0 -1.2332 1.5700 2.9293 N 0 0 0 0 0 0 -1.4838 2.9063 2.6551 C 0 0 0 0 0 0 -2.3038 3.6751 3.4001 C 0 0 0 0 0 0 -2.5663 5.1492 3.1407 C 0 0 0 0 0 0 -1.4729 5.8407 2.2993 C 0 0 0 0 0 0 -0.7931 4.9177 1.3235 C 0 0 0 0 0 0 -0.7786 3.4973 1.4927 C 0 0 0 0 0 0 -0.1239 2.8218 0.4828 C 0 0 0 0 0 0 0.5466 3.9464 -0.6685 S 0 0 0 0 0 0 -0.1126 5.3167 0.1967 C 0 0 0 0 0 0 0.1837 6.6605 -0.3422 C 0 0 0 0 0 0 0.2398 7.6443 0.3937 O 0 0 0 0 0 0 0.3636 6.7724 -1.6609 N 0 0 0 0 0 0 0.7776 7.9996 -2.2041 N 0 0 2 0 0 0 2.4383 8.1324 -2.6010 S 0 0 0 0 0 0 2.7867 6.8710 -3.2752 O 0 0 0 0 0 0 2.6241 9.4168 -3.2886 O 0 0 0 0 0 0 3.2653 8.1855 -1.0020 C 0 0 0 0 0 0 4.1693 7.1489 -0.6854 C 0 0 0 0 0 0 4.8228 7.1362 0.5626 C 0 0 0 0 0 0 4.5715 8.1603 1.4957 C 0 0 0 0 0 0 3.6692 9.1957 1.1810 C 0 0 0 0 0 0 3.0109 9.2173 -0.0657 C 0 0 0 0 0 0 1.9033 10.5058 -0.3887 Cl 0 0 0 0 0 0 0.0863 1.0793 0.2265 S 0 0 0 0 0 0 1.0936 0.8585 -1.2671 C 0 0 0 0 0 0 -3.0257 0.1559 1.6689 H 0 0 0 0 0 0 -2.0333 -0.9053 2.6901 H 0 0 0 0 0 0 -3.7104 -0.5740 3.1201 H 0 0 0 0 0 0 -0.8979 1.0152 2.1460 H 0 0 0 0 0 0 -2.8292 3.2445 4.2411 H 0 0 0 0 0 0 -2.7017 5.6762 4.0856 H 0 0 0 0 0 0 -3.5201 5.2043 2.6151 H 0 0 0 0 0 0 -0.7180 6.2449 2.9748 H 0 0 0 0 0 0 -1.9040 6.7044 1.7916 H 0 0 0 0 0 0 0.3813 5.9813 -2.2894 H 0 0 0 0 0 0 0.5172 8.7613 -1.5714 H 0 0 0 0 0 0 4.3590 6.3639 -1.4029 H 0 0 0 0 0 0 5.5148 6.3413 0.8039 H 0 0 0 0 0 0 5.0690 8.1523 2.4554 H 0 0 0 0 0 0 3.4741 9.9774 1.9008 H 0 0 0 0 0 0 1.2560 -0.2030 -1.4546 H 0 0 0 0 0 0 2.0665 1.3366 -1.1501 H 0 0 0 0 0 0 0.5935 1.2853 -2.1368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03046364 > -1.88822 > 0.00011314 > 1 > 16_R_17_15_39 $$$$ ZINC03048576 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.2858 3.6743 1.3012 C 0 0 0 0 0 0 -7.5217 4.3504 1.2820 C 0 0 0 0 0 0 -8.3208 4.3272 0.1232 C 0 0 0 0 0 0 -7.8835 3.6282 -1.0180 C 0 0 0 0 0 0 -6.6480 2.9514 -1.0012 C 0 0 0 0 0 0 -5.8456 2.9713 0.1595 C 0 0 0 0 0 0 -4.5135 2.2469 0.1777 C 0 0 0 0 0 0 -3.3601 3.1519 -0.2773 C 0 0 0 0 0 0 -2.0922 2.4350 -0.2544 N 0 0 0 0 0 0 -0.9191 2.9771 -0.6057 C 0 0 0 0 0 0 -0.8243 4.1498 -0.9646 O 0 0 0 0 0 0 0.2821 2.1113 -0.4831 C 0 0 0 0 0 0 1.6044 2.4199 -0.2278 C 0 0 0 0 0 0 2.4474 1.2416 -0.2307 C 0 0 0 0 0 0 3.8337 1.1089 -0.0134 C 0 0 0 0 0 0 4.4697 -0.1435 -0.0815 C 0 0 0 0 0 0 3.7316 -1.3109 -0.3501 C 0 0 0 0 0 0 2.3449 -1.2163 -0.5674 C 0 0 0 0 0 0 1.7165 0.0434 -0.5115 C 0 0 0 0 0 0 0.0164 0.4024 -0.7570 S 0 0 0 0 0 0 6.2404 -0.2399 0.1790 S 0 0 0 0 0 0 6.6450 0.9017 1.0127 O 0 0 0 0 0 0 6.5779 -1.6174 0.5669 O 0 0 0 0 0 0 6.8774 0.0263 -1.4125 N 0 0 0 0 0 0 6.8324 -1.0626 -2.4087 C 0 0 0 0 0 0 5.7113 -0.8403 -3.4401 C 0 0 0 0 0 0 5.8235 0.5429 -4.0913 C 0 0 0 0 0 0 5.8084 1.6257 -3.0064 C 0 0 0 0 0 0 6.9219 1.3945 -1.9678 C 0 0 0 0 0 0 2.1597 3.6918 0.0194 N 0 0 0 0 0 0 -9.8337 5.1547 0.1012 Cl 0 0 0 0 0 0 -5.6792 3.7012 2.1951 H 0 0 0 0 0 0 -7.8588 4.8890 2.1555 H 0 0 0 0 0 0 -8.4979 3.6136 -1.9062 H 0 0 0 0 0 0 -6.3210 2.4205 -1.8837 H 0 0 0 0 0 0 -4.5805 1.3683 -0.4656 H 0 0 0 0 0 0 -4.3272 1.8764 1.1869 H 0 0 0 0 0 0 -3.2901 4.0278 0.3708 H 0 0 0 0 0 0 -3.5468 3.5215 -1.2874 H 0 0 0 0 0 0 -2.0803 1.4746 0.0502 H 0 0 0 0 0 0 4.4253 1.9816 0.2129 H 0 0 0 0 0 0 4.2425 -2.2642 -0.3840 H 0 0 0 0 0 0 1.7624 -2.1020 -0.7755 H 0 0 0 0 0 0 7.7975 -1.1063 -2.9146 H 0 0 0 0 0 0 6.7075 -2.0251 -1.9112 H 0 0 0 0 0 0 4.7372 -0.9420 -2.9617 H 0 0 0 0 0 0 5.7562 -1.6158 -4.2056 H 0 0 0 0 0 0 5.0022 0.6989 -4.7913 H 0 0 0 0 0 0 6.7467 0.6083 -4.6685 H 0 0 0 0 0 0 4.8348 1.6382 -2.5173 H 0 0 0 0 0 0 5.9289 2.6093 -3.4620 H 0 0 0 0 0 0 6.8542 2.1308 -1.1660 H 0 0 0 0 0 0 7.8967 1.5441 -2.4331 H 0 0 0 0 0 0 1.6001 4.5186 -0.1613 H 0 0 0 0 0 0 3.1586 3.8348 0.0575 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03048576 > 11.8691 > 0.000107046 > 1 $$$$ ZINC03051866 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.8748 4.6706 0.1169 C 0 0 0 0 0 0 -3.7288 3.6465 0.0811 C 0 0 0 0 0 0 -2.3043 4.8913 1.7178 C 0 0 0 0 0 0 -0.8144 4.9334 2.0410 C 0 0 0 0 0 0 -0.3064 3.6302 1.4373 C 0 0 0 0 0 0 -1.1779 3.4168 0.1854 C 0 0 1 0 0 0 -0.6558 3.8503 -0.6702 H 0 0 0 0 0 0 -1.4223 1.9190 -0.1155 C 0 0 0 0 0 0 -0.1777 1.1710 -0.2563 N 0 0 0 0 0 0 -0.1566 -0.1257 -0.5867 C 0 0 0 0 0 0 -1.1864 -0.7675 -0.7698 O 0 0 0 0 0 0 1.1950 -0.7737 -0.6369 C 0 0 0 0 0 0 2.3440 -0.0472 -1.0348 C 0 0 0 0 0 0 3.6024 -0.6807 -1.0924 C 0 0 0 0 0 0 3.7192 -2.0490 -0.7667 C 0 0 0 0 0 0 2.5797 -2.7705 -0.3936 C 0 0 0 0 0 0 1.3187 -2.1463 -0.3271 C 0 0 0 0 0 0 2.7359 -4.1337 -0.0962 N 0 0 0 0 0 0 1.9181 -4.6661 0.1668 H 0 0 0 0 0 0 3.9015 -4.8287 -0.1592 C 0 0 0 0 0 0 3.7896 -6.4470 0.2286 S 0 0 0 0 0 0 5.0296 -4.1102 -0.5294 N 0 0 0 0 0 0 5.0350 -2.7708 -0.8156 C 0 0 0 0 0 0 6.0485 -2.1231 -1.0933 O 0 0 0 0 0 0 6.3257 -4.8103 -0.7434 C 0 0 0 0 0 0 6.6558 -5.0364 -2.2154 C 0 0 0 0 0 0 5.9829 -6.0360 -2.9503 C 0 0 0 0 0 0 6.2785 -6.2352 -4.3130 C 0 0 0 0 0 0 7.2476 -5.4366 -4.9488 C 0 0 0 0 0 0 7.9242 -4.4407 -4.2198 C 0 0 0 0 0 0 7.6304 -4.2417 -2.8567 C 0 0 0 0 0 0 7.6027 -5.6754 -6.6193 Cl 0 0 0 0 0 0 -5.0276 5.0887 1.1127 H 0 0 0 0 0 0 -4.7059 5.4961 -0.5760 H 0 0 0 0 0 0 -5.8155 4.1985 -0.1721 H 0 0 0 0 0 0 -3.7130 3.2107 -0.9188 H 0 0 0 0 0 0 -3.9422 2.8354 0.7802 H 0 0 0 0 0 0 -2.7573 5.8842 1.7384 H 0 0 0 0 0 0 -2.8185 4.2761 2.4596 H 0 0 0 0 0 0 -0.3413 5.7876 1.5527 H 0 0 0 0 0 0 -0.6148 5.0112 3.1115 H 0 0 0 0 0 0 -0.4621 2.8204 2.1536 H 0 0 0 0 0 0 0.7610 3.6626 1.2119 H 0 0 0 0 0 0 -1.9852 1.7962 -1.0431 H 0 0 0 0 0 0 -2.0081 1.4528 0.6798 H 0 0 0 0 0 0 0.7109 1.6062 -0.0606 H 0 0 0 0 0 0 2.2766 0.9931 -1.3169 H 0 0 0 0 0 0 4.4777 -0.1230 -1.3981 H 0 0 0 0 0 0 0.4413 -2.7137 -0.0463 H 0 0 0 0 0 0 7.1311 -4.2285 -0.2898 H 0 0 0 0 0 0 6.4169 -5.7649 -0.2275 H 0 0 0 0 0 0 5.2421 -6.6616 -2.4743 H 0 0 0 0 0 0 5.7641 -7.0028 -4.8724 H 0 0 0 0 0 0 8.6680 -3.8289 -4.7087 H 0 0 0 0 0 0 8.1507 -3.4686 -2.3090 H 0 0 0 0 0 0 -2.4030 4.2588 0.3798 N 0 3 1 0 0 0 -2.2972 5.0154 -0.2832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 56 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 56 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03051866 > 6_S_56_8_5_7 > 56_S_6_3_2_57 > 46.0766 > 0.000106364 > 1 > 6_S_56_8_5_7 > 56_S_6_3_2_57 $$$$ ZINC03051914 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.3747 8.0673 -1.9851 C 0 0 0 0 0 0 -9.3392 7.1633 -1.4662 O 0 0 0 0 0 0 -8.8951 5.9964 -0.8770 C 0 0 0 0 0 0 -7.5436 5.5739 -0.8919 C 0 0 0 0 0 0 -7.1544 4.3709 -0.2572 C 0 0 0 0 0 0 -8.1326 3.5776 0.3765 C 0 0 0 0 0 0 -9.4903 3.9786 0.3992 C 0 0 0 0 0 0 -9.8582 5.1859 -0.2340 C 0 0 0 0 0 0 -11.1709 5.5796 -0.2001 O 0 0 0 0 0 0 -11.8807 5.2645 -1.3855 C 0 0 0 0 0 0 -10.4972 3.2496 0.9991 O 0 0 0 0 0 0 -10.1470 2.0901 1.7387 C 0 0 0 0 0 0 -5.8166 3.8846 -0.2525 N 0 0 0 0 0 0 -4.6671 4.5461 -0.4692 C 0 0 0 0 0 0 -4.5715 5.7629 -0.6171 O 0 0 0 0 0 0 -3.4372 3.6864 -0.4051 C 0 0 0 0 0 0 -2.2463 4.2083 0.1450 C 0 0 0 0 0 0 -1.0811 3.4203 0.2088 C 0 0 0 0 0 0 -1.0901 2.0996 -0.2935 C 0 0 0 0 0 0 -2.2746 1.5781 -0.8610 C 0 0 0 0 0 0 -3.4384 2.3691 -0.9220 C 0 0 0 0 0 0 0.0884 1.2929 -0.2173 N 0 0 0 0 0 0 0.2171 0.5401 0.9181 C 0 0 0 0 0 0 -0.6210 0.5130 1.8252 O 0 0 0 0 0 0 1.4534 -0.3018 1.0469 C 0 0 0 0 0 0 1.6950 -1.1107 2.1791 C 0 0 0 0 0 0 2.8720 -1.8834 2.2527 C 0 0 0 0 0 0 3.8066 -1.8490 1.1978 C 0 0 0 0 0 0 3.5675 -1.0428 0.0673 C 0 0 0 0 0 0 2.3881 -0.2737 0.0028 C 0 0 0 0 0 0 2.1106 0.5429 -1.1062 N 0 0 0 0 0 0 2.7777 0.5667 -1.8642 H 0 0 0 0 0 0 1.0058 1.3185 -1.2561 C 0 0 0 0 0 0 0.9020 2.1930 -2.6749 S 0 0 0 0 0 0 -7.6569 8.3698 -1.2211 H 0 0 0 0 0 0 -7.8411 7.6366 -2.8332 H 0 0 0 0 0 0 -8.8790 8.9671 -2.3370 H 0 0 0 0 0 0 -6.8028 6.1698 -1.3993 H 0 0 0 0 0 0 -7.8251 2.6581 0.8488 H 0 0 0 0 0 0 -11.4671 5.7821 -2.2518 H 0 0 0 0 0 0 -11.8641 4.1910 -1.5792 H 0 0 0 0 0 0 -12.9213 5.5699 -1.2789 H 0 0 0 0 0 0 -9.7122 1.3239 1.0957 H 0 0 0 0 0 0 -9.4517 2.3256 2.5456 H 0 0 0 0 0 0 -11.0449 1.6690 2.1908 H 0 0 0 0 0 0 -5.6909 2.9165 -0.0067 H 0 0 0 0 0 0 -2.2281 5.2212 0.5234 H 0 0 0 0 0 0 -0.1817 3.8363 0.6393 H 0 0 0 0 0 0 -2.2906 0.5735 -1.2586 H 0 0 0 0 0 0 -4.3243 1.9573 -1.3829 H 0 0 0 0 0 0 0.9796 -1.1382 2.9897 H 0 0 0 0 0 0 3.0574 -2.5023 3.1195 H 0 0 0 0 0 0 4.7080 -2.4422 1.2573 H 0 0 0 0 0 0 4.2892 -1.0220 -0.7369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 33 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 M END > ZINC03051914 > 52.8436 > 9.21762e-05 > 1 $$$$ ZINC03060609 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.2760 -5.1020 14.8979 C 0 0 0 0 0 0 -7.4039 -5.6127 14.2032 O 0 0 0 0 0 0 -7.6568 -5.1358 12.9359 C 0 0 0 0 0 0 -8.8099 -5.6203 12.2900 C 0 0 0 0 0 0 -9.1473 -5.1862 10.9939 C 0 0 0 0 0 0 -8.3358 -4.2566 10.3126 C 0 0 0 0 0 0 -7.1756 -3.7723 10.9562 C 0 0 0 0 0 0 -6.8376 -4.2036 12.2539 C 0 0 0 0 0 0 -8.7374 -3.8369 8.9555 C 0 0 0 0 0 0 -8.6343 -2.6406 8.3323 C 0 0 0 0 0 0 -8.2600 -1.3769 8.9919 C 0 0 0 0 0 0 -8.4245 -1.1389 10.1833 O 0 0 0 0 0 0 -7.6930 -0.4120 8.2478 N 0 0 0 0 0 0 -7.4143 -0.4001 6.8637 C 0 0 0 0 0 0 -6.5253 0.5633 6.3448 C 0 0 0 0 0 0 -6.2435 0.6072 4.9609 C 0 0 0 0 0 0 -6.8504 -0.3395 4.1005 C 0 0 0 0 0 0 -7.7491 -1.2939 4.6178 C 0 0 0 0 0 0 -8.0323 -1.3151 5.9957 C 0 0 0 0 0 0 -9.1692 -2.4790 6.6421 S 0 0 0 0 0 0 -5.2742 1.6251 4.4381 C 0 0 0 0 0 0 -4.3565 2.0601 5.1297 O 0 0 0 0 0 0 -5.4992 2.0816 3.1992 N 0 0 0 0 0 0 -4.7321 3.1638 2.5900 C 0 0 0 0 0 0 -3.2822 2.7363 2.2489 C 0 0 0 0 0 0 -0.9732 3.5172 1.8078 C 0 0 0 0 0 0 -0.4610 2.8321 0.5256 C 0 0 0 0 0 0 0.0630 3.8361 -0.5137 C 0 0 0 0 0 0 -1.0268 4.6939 -1.1696 C 0 0 0 0 0 0 -1.9319 5.4432 -0.1762 C 0 0 0 0 0 0 -2.9317 4.5167 0.5451 C 0 0 0 0 0 0 -5.3469 -5.3416 14.3793 H 0 0 0 0 0 0 -6.3471 -4.0220 15.0341 H 0 0 0 0 0 0 -6.2273 -5.5562 15.8875 H 0 0 0 0 0 0 -9.4447 -6.3305 12.7992 H 0 0 0 0 0 0 -10.0424 -5.5696 10.5264 H 0 0 0 0 0 0 -6.5303 -3.0651 10.4586 H 0 0 0 0 0 0 -5.9437 -3.8020 12.7044 H 0 0 0 0 0 0 -9.0971 -4.6536 8.3471 H 0 0 0 0 0 0 -7.4173 0.3945 8.7838 H 0 0 0 0 0 0 -6.0486 1.2720 7.0084 H 0 0 0 0 0 0 -6.6325 -0.3542 3.0428 H 0 0 0 0 0 0 -8.2218 -2.0122 3.9630 H 0 0 0 0 0 0 -6.3191 1.7283 2.7255 H 0 0 0 0 0 0 -4.7315 4.0159 3.2737 H 0 0 0 0 0 0 -5.2684 3.4806 1.6950 H 0 0 0 0 0 0 -3.2911 1.9476 1.4943 H 0 0 0 0 0 0 -2.8222 2.2966 3.1346 H 0 0 0 0 0 0 -0.7574 2.8777 2.6658 H 0 0 0 0 0 0 -0.3927 4.4216 1.9982 H 0 0 0 0 0 0 0.3786 2.1906 0.8007 H 0 0 0 0 0 0 -1.2045 2.1624 0.0912 H 0 0 0 0 0 0 0.8159 4.4826 -0.0589 H 0 0 0 0 0 0 0.5910 3.2907 -1.2986 H 0 0 0 0 0 0 -0.5395 5.4225 -1.8209 H 0 0 0 0 0 0 -1.6324 4.0763 -1.8353 H 0 0 0 0 0 0 -1.3501 6.0487 0.5204 H 0 0 0 0 0 0 -2.5110 6.1618 -0.7597 H 0 0 0 0 0 0 -3.8057 5.1115 0.8150 H 0 0 0 0 0 0 -3.2913 3.7607 -0.1559 H 0 0 0 0 0 0 -2.4247 3.8653 1.7901 N 0 3 0 0 0 0 -2.5077 4.5620 2.5194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 20 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 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03060609 > 54.7732 > 7.77032e-05 > 1 $$$$ ZINC03060760 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -3.9856 -1.2630 15.1071 C 0 0 0 0 0 0 -4.2733 -0.5827 13.8946 O 0 0 0 0 0 0 -3.3838 -0.7130 12.8500 C 0 0 0 0 0 0 -2.2160 -1.5131 12.8922 C 0 0 0 0 0 0 -1.3669 -1.5853 11.7721 C 0 0 0 0 0 0 -1.6719 -0.8632 10.6037 C 0 0 0 0 0 0 -2.8299 -0.0575 10.5428 C 0 0 0 0 0 0 -3.6739 0.0040 11.6718 C 0 0 0 0 0 0 -3.2004 0.7228 9.3454 C 0 0 0 0 0 0 -2.4320 1.3818 8.4481 C 0 0 0 0 0 0 -0.9902 1.6434 8.6058 C 0 0 0 0 0 0 -0.4154 1.7283 9.6864 O 0 0 0 0 0 0 -0.2463 1.7968 7.4970 N 0 0 0 0 0 0 -0.6510 1.7846 6.1441 C 0 0 0 0 0 0 0.3197 1.6314 5.1336 C 0 0 0 0 0 0 -0.0569 1.6334 3.7721 C 0 0 0 0 0 0 -1.4241 1.7736 3.4320 C 0 0 0 0 0 0 -2.3930 1.9404 4.4416 C 0 0 0 0 0 0 -2.0007 1.9521 5.7925 C 0 0 0 0 0 0 -3.1933 2.1850 7.0541 S 0 0 0 0 0 0 0.9925 1.4419 2.7157 C 0 0 0 0 0 0 2.0138 0.7988 2.9438 O 0 0 0 0 0 0 0.7694 2.0686 1.5574 N 0 0 0 0 0 0 1.6805 2.0370 0.4258 C 0 0 0 0 0 0 1.0187 2.5790 -0.8268 C 0 0 0 0 0 0 -0.2026 2.0151 -1.2841 C 0 0 0 0 0 0 -0.8379 2.5112 -2.4455 C 0 0 0 0 0 0 -0.2212 3.5732 -3.1251 C 0 0 0 0 0 0 0.9657 4.1217 -2.6859 C 0 0 0 0 0 0 1.6176 3.6478 -1.5365 C 0 0 0 0 0 0 1.3390 5.1248 -3.5197 O 0 0 0 0 0 0 0.3448 5.1906 -4.5102 C 0 0 0 0 0 0 -0.6305 4.2139 -4.2487 O 0 0 0 0 0 0 -4.7677 -1.0471 15.8348 H 0 0 0 0 0 0 -3.9604 -2.3437 14.9611 H 0 0 0 0 0 0 -3.0378 -0.9327 15.5343 H 0 0 0 0 0 0 -1.9484 -2.0799 13.7703 H 0 0 0 0 0 0 -0.4761 -2.1948 11.8087 H 0 0 0 0 0 0 -1.0098 -0.9362 9.7541 H 0 0 0 0 0 0 -4.5619 0.6181 11.6429 H 0 0 0 0 0 0 -4.2552 0.6796 9.1176 H 0 0 0 0 0 0 0.7372 1.9097 7.6803 H 0 0 0 0 0 0 1.3619 1.5042 5.3935 H 0 0 0 0 0 0 -1.7437 1.7473 2.4001 H 0 0 0 0 0 0 -3.4353 2.0571 4.1824 H 0 0 0 0 0 0 -0.0621 2.6294 1.4682 H 0 0 0 0 0 0 2.0063 1.0125 0.2343 H 0 0 0 0 0 0 2.5753 2.6129 0.6687 H 0 0 0 0 0 0 -0.6522 1.1922 -0.7469 H 0 0 0 0 0 0 -1.7648 2.0890 -2.8046 H 0 0 0 0 0 0 2.5461 4.0949 -1.2130 H 0 0 0 0 0 0 0.7910 5.0090 -5.4888 H 0 0 0 0 0 0 -0.1155 6.1794 -4.5021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03060760 > 20.7748 > 6.68699e-05 > 1 $$$$ ZINC03062819 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.4264 3.7246 -13.8629 C 0 0 0 0 0 0 2.1709 4.3852 -13.8288 O 0 0 0 0 0 0 1.4208 4.3115 -12.6729 C 0 0 0 0 0 0 1.8599 3.6610 -11.4940 C 0 0 0 0 0 0 1.0439 3.6255 -10.3493 C 0 0 0 0 0 0 -0.2273 4.2351 -10.3558 C 0 0 0 0 0 0 -0.6630 4.8839 -11.5287 C 0 0 0 0 0 0 0.1491 4.9282 -12.6902 C 0 0 0 0 0 0 -0.2292 5.5496 -13.8633 O 0 0 0 0 0 0 -1.5255 6.1219 -13.9391 C 0 0 0 0 0 0 -1.1209 4.2274 -9.1806 C 0 0 0 0 0 0 -1.3522 3.2664 -8.2572 C 0 0 0 0 0 0 -0.8844 1.8726 -8.3601 C 0 0 0 0 0 0 -0.6489 1.2986 -9.4185 O 0 0 0 0 0 0 -0.6957 1.1782 -7.2252 N 0 0 0 0 0 0 -0.9178 1.5776 -5.8890 C 0 0 0 0 0 0 -0.3488 0.8273 -4.8401 C 0 0 0 0 0 0 -0.5700 1.1951 -3.4943 C 0 0 0 0 0 0 -1.3556 2.3377 -3.2087 C 0 0 0 0 0 0 -1.9355 3.0801 -4.2568 C 0 0 0 0 0 0 -1.7196 2.6921 -5.5917 C 0 0 0 0 0 0 -2.4577 3.5920 -6.9008 S 0 0 0 0 0 0 0.0686 0.3952 -2.3960 C 0 0 0 0 0 0 1.1322 -0.1926 -2.5754 O 0 0 0 0 0 0 -0.6273 0.3162 -1.2582 N 0 0 0 0 0 0 -0.1927 -0.4243 -0.0860 C 0 0 0 0 0 0 -1.2823 -0.5036 0.9320 C 0 0 0 0 0 0 -2.5654 -0.9583 0.7563 C 0 0 0 0 0 0 -3.3529 -0.8875 1.9428 C 0 0 0 0 0 0 -2.6591 -0.3779 3.0085 C 0 0 0 0 0 0 -1.0203 0.0227 2.5754 S 0 0 0 0 0 0 3.3183 2.6531 -13.6896 H 0 0 0 0 0 0 3.8733 3.8552 -14.8483 H 0 0 0 0 0 0 4.1169 4.1436 -13.1300 H 0 0 0 0 0 0 2.8225 3.1781 -11.4397 H 0 0 0 0 0 0 1.4067 3.1266 -9.4634 H 0 0 0 0 0 0 -1.6385 5.3432 -11.5171 H 0 0 0 0 0 0 -2.3023 5.3735 -13.7766 H 0 0 0 0 0 0 -1.6456 6.9329 -13.2198 H 0 0 0 0 0 0 -1.6748 6.5402 -14.9344 H 0 0 0 0 0 0 -1.5936 5.1805 -8.9951 H 0 0 0 0 0 0 -0.3169 0.2568 -7.3707 H 0 0 0 0 0 0 0.2683 -0.0339 -5.0576 H 0 0 0 0 0 0 -1.5136 2.6599 -2.1894 H 0 0 0 0 0 0 -2.5426 3.9468 -4.0389 H 0 0 0 0 0 0 -1.5113 0.7942 -1.2026 H 0 0 0 0 0 0 0.1113 -1.4320 -0.3759 H 0 0 0 0 0 0 0.6904 0.0591 0.3354 H 0 0 0 0 0 0 -2.9610 -1.3409 -0.1738 H 0 0 0 0 0 0 -4.3841 -1.2104 1.9719 H 0 0 0 0 0 0 -3.0042 -0.2165 4.0203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 22 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 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC03062819 > 12.372 > 5.13395e-05 > 1 $$$$ ZINC03094461 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.8389 9.9220 -10.7495 C 0 0 0 0 0 0 -2.7869 9.1991 -9.9723 O 0 0 0 0 0 0 -2.3249 8.5022 -8.8741 C 0 0 0 0 0 0 -3.2345 7.7288 -8.1130 C 0 0 0 0 0 0 -2.8458 7.0411 -7.0134 N 0 0 0 0 0 0 -1.5331 7.1159 -6.6935 C 0 0 0 0 0 0 -0.6208 7.8807 -7.4552 C 0 0 0 0 0 0 -1.0103 8.5821 -8.5449 N 0 0 0 0 0 0 -4.5181 7.6969 -8.4869 N 0 0 0 0 0 0 -5.5078 6.3151 -8.6973 S 0 0 0 0 0 0 -4.7677 5.4438 -9.6216 O 0 0 0 0 0 0 -6.8275 6.8572 -9.0509 O 0 0 0 0 0 0 -5.5909 5.5631 -7.0726 C 0 0 0 0 0 0 -6.4221 6.1358 -6.0918 C 0 0 0 0 0 0 -6.4850 5.5612 -4.8066 C 0 0 0 0 0 0 -5.7296 4.4064 -4.5073 C 0 0 0 0 0 0 -4.8791 3.8514 -5.4936 C 0 0 0 0 0 0 -4.8186 4.4228 -6.7802 C 0 0 0 0 0 0 -5.7788 3.8993 -3.1807 N 0 0 0 0 0 0 -5.9817 2.6197 -2.7570 C 0 0 0 0 0 0 -6.3689 1.3316 -3.7585 S 0 0 0 0 0 0 -5.8411 2.6203 -1.4022 N 0 0 0 0 0 0 -5.9357 1.6469 -0.4681 C 0 0 0 0 0 0 -6.1893 0.4621 -0.6684 O 0 0 0 0 0 0 -5.6922 2.0926 0.9817 C 0 0 0 0 0 0 -5.6005 3.5844 1.1450 C 0 0 0 0 0 0 -6.6164 4.4625 1.4298 C 0 0 0 0 0 0 -6.1826 5.8190 1.4830 C 0 0 0 0 0 0 -4.8408 5.9556 1.2433 C 0 0 0 0 0 0 -4.0764 4.4177 0.9624 S 0 0 0 0 0 0 -1.0735 9.2614 -11.1596 H 0 0 0 0 0 0 -2.3462 10.4003 -11.5871 H 0 0 0 0 0 0 -1.3565 10.7054 -10.1631 H 0 0 0 0 0 0 -1.2076 6.5643 -5.8238 H 0 0 0 0 0 0 0.4239 7.9316 -7.1855 H 0 0 0 0 0 0 -4.6672 8.3358 -9.2528 H 0 0 0 0 0 0 -7.0031 7.0130 -6.3368 H 0 0 0 0 0 0 -7.1258 6.0076 -4.0603 H 0 0 0 0 0 0 -4.2742 2.9833 -5.2732 H 0 0 0 0 0 0 -4.1781 4.0006 -7.5407 H 0 0 0 0 0 0 -5.7424 4.6125 -2.4712 H 0 0 0 0 0 0 -5.6133 3.5007 -0.9705 H 0 0 0 0 0 0 -4.7749 1.6198 1.3340 H 0 0 0 0 0 0 -6.4977 1.6977 1.6017 H 0 0 0 0 0 0 -7.6481 4.1842 1.5980 H 0 0 0 0 0 0 -6.8603 6.6336 1.6988 H 0 0 0 0 0 0 -4.2498 6.8620 1.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC03094461 > -6.87801 > 0.000131707 > 1 $$$$ ZINC03105145 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.2296 5.1123 -1.9135 C 0 0 0 0 0 0 5.4804 3.9193 -1.3571 C 0 0 0 0 0 0 5.8471 2.6133 -1.7346 C 0 0 0 0 0 0 5.1498 1.5074 -1.2152 C 0 0 0 0 0 0 4.0740 1.6936 -0.3197 C 0 0 0 0 0 0 3.7119 3.0059 0.0689 C 0 0 0 0 0 0 4.4147 4.1111 -0.4558 C 0 0 0 0 0 0 2.5699 3.2470 1.0420 C 0 0 0 0 0 0 3.3918 0.6419 0.1680 N 0 0 0 0 0 0 3.0325 -0.8596 -0.5986 S 0 0 0 0 0 0 4.3082 -1.5898 -0.6496 O 0 0 0 0 0 0 1.8840 -1.4012 0.1408 O 0 0 0 0 0 0 2.5308 -0.3897 -2.2634 C 0 0 0 0 0 0 3.3491 -0.7942 -3.3385 C 0 0 0 0 0 0 3.0307 -0.4278 -4.6641 C 0 0 0 0 0 0 1.8599 0.3270 -4.9066 C 0 0 0 0 0 0 1.0411 0.7318 -3.8338 C 0 0 0 0 0 0 1.3708 0.3849 -2.5080 C 0 0 0 0 0 0 0.3384 0.9471 -1.2399 Cl 0 0 0 0 0 0 3.9142 -0.8793 -5.7899 C 0 0 0 0 0 0 4.5369 -1.9349 -5.7246 O 0 0 0 0 0 0 4.0227 -0.0303 -6.8152 N 0 0 0 0 0 0 4.8616 -0.2650 -7.9780 C 0 0 0 0 0 0 4.5814 0.7521 -9.0674 C 0 0 0 0 0 0 3.2651 0.8935 -9.5826 C 0 0 0 0 0 0 2.9819 1.8417 -10.5922 C 0 0 0 0 0 0 4.0420 2.6320 -11.0628 C 0 0 0 0 0 0 5.3219 2.4965 -10.5665 C 0 0 0 0 0 0 5.6304 1.5627 -9.5648 C 0 0 0 0 0 0 6.1468 3.3746 -11.1905 O 0 0 0 0 0 0 5.3430 4.0702 -12.1090 C 0 0 0 0 0 0 4.0230 3.5988 -12.0145 O 0 0 0 0 0 0 7.2489 4.8405 -2.1897 H 0 0 0 0 0 0 5.7236 5.4951 -2.8000 H 0 0 0 0 0 0 6.2853 5.9136 -1.1760 H 0 0 0 0 0 0 6.6688 2.4505 -2.4168 H 0 0 0 0 0 0 5.4624 0.5147 -1.5045 H 0 0 0 0 0 0 4.1375 5.1140 -0.1642 H 0 0 0 0 0 0 2.7734 2.7596 1.9958 H 0 0 0 0 0 0 2.4281 4.3106 1.2349 H 0 0 0 0 0 0 1.6356 2.8537 0.6412 H 0 0 0 0 0 0 2.7351 0.8524 0.9004 H 0 0 0 0 0 0 4.2321 -1.3865 -3.1407 H 0 0 0 0 0 0 1.5742 0.5947 -5.9140 H 0 0 0 0 0 0 0.1517 1.3148 -4.0252 H 0 0 0 0 0 0 3.5296 0.8463 -6.7687 H 0 0 0 0 0 0 5.9108 -0.2304 -7.6790 H 0 0 0 0 0 0 4.6794 -1.2657 -8.3754 H 0 0 0 0 0 0 2.4685 0.2665 -9.2081 H 0 0 0 0 0 0 1.9861 1.9562 -10.9943 H 0 0 0 0 0 0 6.6405 1.4763 -9.1923 H 0 0 0 0 0 0 5.7179 3.9066 -13.1201 H 0 0 0 0 0 0 5.3681 5.1371 -11.8837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03105145 > -10.8301 > 9.15679e-05 > 1 $$$$ ZINC03119878 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.0585 3.1226 1.2658 C 0 0 0 0 0 0 3.7381 3.5817 0.6093 C 0 0 0 0 0 0 4.0443 4.1332 -0.7984 C 0 0 0 0 0 0 3.1069 4.6903 1.4768 C 0 0 0 0 0 0 2.7554 2.3957 0.4949 C 0 0 0 0 0 0 3.0320 1.2567 0.8878 O 0 0 0 0 0 0 1.5683 2.7244 -0.0746 O 0 0 0 0 0 0 0.7771 1.5956 -0.1206 N 0 0 0 0 0 0 -0.4817 1.6502 -0.5733 C 0 0 0 0 0 0 -1.8745 2.9098 -1.4060 H 0 0 0 0 0 0 -1.3225 0.4504 -0.6145 C 0 0 0 0 0 0 -0.8036 -0.7802 -1.0748 C 0 0 0 0 0 0 -1.6313 -1.9201 -1.1207 C 0 0 0 0 0 0 -2.9816 -1.8518 -0.7161 C 0 0 0 0 0 0 -3.5036 -0.6282 -0.2222 C 0 0 0 0 0 0 -2.6689 0.5145 -0.1893 C 0 0 0 0 0 0 -4.8899 -0.5103 0.2621 N 0 3 0 0 0 0 -5.4612 0.5550 0.0541 O 0 0 0 0 0 0 -5.3691 -1.4409 0.8968 O 0 5 0 0 0 0 -3.7468 -2.9840 -0.8298 O 0 0 0 0 0 0 -4.5958 -3.0596 -1.9058 C 0 0 0 0 0 0 -4.1132 -2.9727 -3.2304 C 0 0 0 0 0 0 -5.0084 -3.0360 -4.3151 C 0 0 0 0 0 0 -6.3928 -3.1961 -4.0906 C 0 0 0 0 0 0 -6.8704 -3.3021 -2.7673 C 0 0 0 0 0 0 -5.9751 -3.2398 -1.6822 C 0 0 0 0 0 0 -7.3609 -3.2580 -5.2627 C 0 0 0 0 0 0 -6.9804 -4.6649 -6.3226 S 0 0 0 0 0 0 -7.8737 -3.9237 -7.7105 C 0 0 0 0 0 0 -7.4671 -2.4457 -7.8212 C 0 0 0 0 0 0 -7.3482 -1.6920 -6.1674 S 0 0 0 0 0 0 5.5475 2.3395 0.6842 H 0 0 0 0 0 0 5.7670 3.9469 1.3560 H 0 0 0 0 0 0 4.8942 2.7278 2.2698 H 0 0 0 0 0 0 3.1537 4.5262 -1.2899 H 0 0 0 0 0 0 4.7691 4.9473 -0.7522 H 0 0 0 0 0 0 4.4673 3.3637 -1.4463 H 0 0 0 0 0 0 2.8518 4.3230 2.4722 H 0 0 0 0 0 0 3.7966 5.5250 1.6102 H 0 0 0 0 0 0 2.1981 5.0955 1.0307 H 0 0 0 0 0 0 1.2488 0.7872 0.2889 H 0 0 0 0 0 0 0.2202 -0.8652 -1.4160 H 0 0 0 0 0 0 -1.2403 -2.8608 -1.4862 H 0 0 0 0 0 0 -3.0806 1.4409 0.1893 H 0 0 0 0 0 0 -3.0581 -2.8640 -3.4292 H 0 0 0 0 0 0 -4.6373 -2.9686 -5.3282 H 0 0 0 0 0 0 -7.9261 -3.4349 -2.5780 H 0 0 0 0 0 0 -6.3538 -3.3284 -0.6735 H 0 0 0 0 0 0 -8.3776 -3.4036 -4.8946 H 0 0 0 0 0 0 -8.9440 -4.0023 -7.5155 H 0 0 0 0 0 0 -7.6689 -4.4681 -8.6328 H 0 0 0 0 0 0 -8.1614 -1.8842 -8.4470 H 0 0 0 0 0 0 -6.4846 -2.3761 -8.2890 H 0 0 0 0 0 0 -0.9589 2.8281 -0.9881 N 0 3 0 0 0 0 -0.3548 3.6376 -0.9418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 11 1 0 0 0 9 54 2 0 0 0 10 54 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 3 17 1 19 -1 54 1 M END > ZINC03119878 > 15.2119 > 9.19027e-05 > 1 $$$$ ZINC03214342 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.5256 0.6256 -3.6351 C 0 0 0 0 0 0 -2.2314 1.0509 -2.1787 C 0 0 0 0 0 0 -2.0592 2.5852 -2.0655 C 0 0 0 0 0 0 -0.7068 3.0820 -2.6093 C 0 0 0 0 0 0 0.4156 2.3758 -1.8350 C 0 0 0 0 0 0 0.3347 0.8289 -1.9308 C 0 0 0 0 0 0 1.2850 0.2318 -0.8735 C 0 0 0 0 0 0 0.8233 0.3266 -3.3083 C 0 0 0 0 0 0 -0.5894 4.5362 -2.5023 N 0 0 0 0 0 0 -1.2020 5.3935 -3.3322 C 0 0 0 0 0 0 -1.9225 5.0131 -4.2507 O 0 0 0 0 0 0 -0.8960 6.8469 -3.1256 C 0 0 0 0 0 0 -0.6228 7.3688 -1.8371 C 0 0 0 0 0 0 -0.3545 8.7428 -1.6646 C 0 0 0 0 0 0 -0.3655 9.6081 -2.7761 C 0 0 0 0 0 0 -0.6561 9.0953 -4.0542 C 0 0 0 0 0 0 -0.9248 7.7250 -4.2318 C 0 0 0 0 0 0 -0.6592 10.1982 -5.4664 S 0 0 0 0 0 0 -1.3550 9.5647 -6.5954 O 0 0 0 0 0 0 -0.9889 11.5577 -5.0180 O 0 0 0 0 0 0 1.0052 10.2780 -5.9086 N 0 0 0 0 0 0 1.8781 9.2749 -6.1141 C 0 0 0 0 0 0 1.4781 8.0614 -6.7172 C 0 0 0 0 0 0 2.4105 7.0260 -6.9219 C 0 0 0 0 0 0 3.7504 7.1957 -6.5248 C 0 0 0 0 0 0 4.1576 8.4045 -5.9299 C 0 0 0 0 0 0 3.2262 9.4429 -5.7316 C 0 0 0 0 0 0 5.7968 8.6103 -5.4364 Cl 0 0 0 0 0 0 -3.4547 0.6397 -1.3350 C 0 0 0 0 0 0 -2.5850 -0.4583 -3.7440 H 0 0 0 0 0 0 -3.4853 1.0265 -3.9679 H 0 0 0 0 0 0 -1.7980 0.9912 -4.3553 H 0 0 0 0 0 0 -2.1566 2.8986 -1.0242 H 0 0 0 0 0 0 -2.8790 3.0789 -2.5926 H 0 0 0 0 0 0 -0.6205 2.8307 -3.6680 H 0 0 0 0 0 0 0.3699 2.6858 -0.7889 H 0 0 0 0 0 0 1.3872 2.7170 -2.1994 H 0 0 0 0 0 0 1.3008 -0.8593 -0.9051 H 0 0 0 0 0 0 2.3129 0.5656 -1.0307 H 0 0 0 0 0 0 1.0122 0.5256 0.1416 H 0 0 0 0 0 0 0.3157 0.7906 -4.1502 H 0 0 0 0 0 0 1.8830 0.5489 -3.4490 H 0 0 0 0 0 0 0.7149 -0.7541 -3.4130 H 0 0 0 0 0 0 0.0381 4.9429 -1.8249 H 0 0 0 0 0 0 -0.6318 6.7304 -0.9659 H 0 0 0 0 0 0 -0.1491 9.1388 -0.6798 H 0 0 0 0 0 0 -0.1662 10.6640 -2.6578 H 0 0 0 0 0 0 -1.1548 7.3560 -5.2220 H 0 0 0 0 0 0 1.3930 11.1947 -5.7518 H 0 0 0 0 0 0 0.4599 7.9189 -7.0502 H 0 0 0 0 0 0 2.0979 6.1069 -7.3956 H 0 0 0 0 0 0 4.4702 6.4059 -6.6848 H 0 0 0 0 0 0 3.5599 10.3635 -5.2754 H 0 0 0 0 0 0 -3.3361 0.8955 -0.2807 H 0 0 0 0 0 0 -4.3596 1.1452 -1.6793 H 0 0 0 0 0 0 -3.6525 -0.4323 -1.3926 H 0 0 0 0 0 0 -1.0430 0.3340 -1.6250 N 0 3 0 0 0 0 -1.1064 -0.6443 -1.8709 H 0 0 0 0 0 0 -1.1382 0.3922 -0.6209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 57 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC03214342 > 40.5396 > 8.77619e-05 > 1 $$$$ ZINC03215575 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.2680 0.1339 0.0356 C 0 0 0 0 0 0 -1.3936 1.3973 -0.0938 C 0 0 0 0 0 0 -1.0271 1.5809 -1.5873 C 0 0 0 0 0 0 0.0854 2.6211 -1.8093 C 0 0 0 0 0 0 1.3270 2.1808 -1.0205 C 0 0 0 0 0 0 1.0497 2.0128 0.4969 C 0 0 0 0 0 0 0.9532 3.3834 1.2046 C 0 0 0 0 0 0 2.2453 1.2681 1.1243 C 0 0 0 0 0 0 0.3934 2.7828 -3.2299 N 0 0 0 0 0 0 -0.3500 3.5126 -4.0762 C 0 0 0 0 0 0 -1.3931 4.0618 -3.7234 O 0 0 0 0 0 0 0.2176 3.6967 -5.4605 C 0 0 0 0 0 0 0.8391 2.5933 -6.0943 C 0 0 0 0 0 0 1.3981 2.7170 -7.3790 C 0 0 0 0 0 0 1.3446 3.9510 -8.0465 C 0 0 0 0 0 0 0.7160 5.0520 -7.4393 C 0 0 0 0 0 0 0.1272 4.9397 -6.1582 C 0 0 0 0 0 0 -0.4877 6.0058 -5.6009 N 0 0 0 0 0 0 -1.1670 7.4119 -6.3311 S 0 0 0 0 0 0 -1.9865 8.0132 -5.2704 O 0 0 0 0 0 0 -0.0445 8.1363 -6.9441 O 0 0 0 0 0 0 -2.2427 6.7462 -7.6000 C 0 0 0 0 0 0 -1.9059 6.8881 -8.9611 C 0 0 0 0 0 0 -2.7500 6.3379 -9.9477 C 0 0 0 0 0 0 -3.9221 5.6522 -9.5699 C 0 0 0 0 0 0 -4.2568 5.5177 -8.2074 C 0 0 0 0 0 0 -3.4154 6.0657 -7.2177 C 0 0 0 0 0 0 -5.1226 4.8552 -10.9822 Br 0 0 0 0 0 0 -2.2370 2.5834 0.4261 C 0 0 0 0 0 0 -2.5883 -0.0407 1.0644 H 0 0 0 0 0 0 -3.1755 0.2183 -0.5661 H 0 0 0 0 0 0 -1.7504 -0.7649 -0.3040 H 0 0 0 0 0 0 -1.9213 1.8656 -2.1467 H 0 0 0 0 0 0 -0.7093 0.6286 -2.0164 H 0 0 0 0 0 0 -0.2414 3.5944 -1.4386 H 0 0 0 0 0 0 2.1341 2.9018 -1.1692 H 0 0 0 0 0 0 1.6939 1.2406 -1.4375 H 0 0 0 0 0 0 0.6994 3.2830 2.2610 H 0 0 0 0 0 0 1.9086 3.9102 1.1621 H 0 0 0 0 0 0 0.2298 4.0598 0.7561 H 0 0 0 0 0 0 2.3894 0.2767 0.6913 H 0 0 0 0 0 0 3.1778 1.8155 0.9707 H 0 0 0 0 0 0 2.1299 1.1408 2.2024 H 0 0 0 0 0 0 1.2681 2.4358 -3.5967 H 0 0 0 0 0 0 0.8849 1.6315 -5.6054 H 0 0 0 0 0 0 1.8713 1.8687 -7.8541 H 0 0 0 0 0 0 1.7838 4.0566 -9.0285 H 0 0 0 0 0 0 0.7042 5.9880 -7.9775 H 0 0 0 0 0 0 -0.9339 5.8148 -4.7129 H 0 0 0 0 0 0 -1.0058 7.4169 -9.2402 H 0 0 0 0 0 0 -2.5024 6.4401 -10.9945 H 0 0 0 0 0 0 -5.1592 4.9942 -7.9271 H 0 0 0 0 0 0 -3.6589 5.9706 -6.1694 H 0 0 0 0 0 0 -1.7817 3.5555 0.2539 H 0 0 0 0 0 0 -3.2023 2.6237 -0.0828 H 0 0 0 0 0 0 -2.4495 2.5013 1.4931 H 0 0 0 0 0 0 -0.1713 1.1843 0.7395 N 0 3 0 0 0 0 0.1085 0.2288 0.5685 H 0 0 0 0 0 0 -0.4248 1.2467 1.7161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 57 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC03215575 > 55.9253 > 0.000150905 > 1 $$$$ ZINC03232918 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.0911 -1.0874 -6.1655 C 0 0 0 0 0 0 8.1492 0.1759 -5.7024 C 0 0 0 0 0 0 8.9326 1.2206 -6.3887 C 0 0 0 0 0 0 9.6726 2.1682 -5.6476 C 0 0 0 0 0 0 10.4311 3.1608 -6.2986 C 0 0 0 0 0 0 10.4692 3.2254 -7.7133 C 0 0 0 0 0 0 9.7357 2.2741 -8.4491 C 0 0 0 0 0 0 8.9788 1.2810 -7.7981 C 0 0 0 0 0 0 11.1790 4.1574 -8.4406 O 0 0 0 0 0 0 11.9179 5.1180 -7.8225 C 0 0 0 0 0 0 11.1467 5.9230 -7.0497 F 0 0 0 0 0 0 12.9044 4.5796 -7.0630 F 0 0 0 0 0 0 7.4508 0.6205 -4.5908 N 0 0 0 0 0 0 6.6067 -0.1934 -3.8430 N 0 0 0 0 0 0 5.7854 0.3358 -2.9298 C 0 0 0 0 0 0 5.7521 1.5419 -2.6860 O 0 0 0 0 0 0 4.9432 -0.6363 -2.1601 C 0 0 0 0 0 0 4.3821 -1.7772 -2.7835 C 0 0 0 0 0 0 3.5640 -2.6616 -2.0502 C 0 0 0 0 0 0 3.2887 -2.4043 -0.6926 C 0 0 0 0 0 0 3.8305 -1.2595 -0.0770 C 0 0 0 0 0 0 4.6599 -0.3832 -0.8004 C 0 0 0 0 0 0 3.4662 -0.9138 1.6428 S 0 0 0 0 0 0 4.6088 -0.1929 2.2228 O 0 0 0 0 0 0 2.9633 -2.1466 2.2672 O 0 0 0 0 0 0 2.1382 0.2002 1.5551 N 0 0 0 0 0 0 0.7883 -0.2991 1.2289 C 0 0 0 0 0 0 0.4141 0.0090 -0.2317 C 0 0 0 0 0 0 0.5654 1.5040 -0.5360 C 0 0 0 0 0 0 1.9970 1.9537 -0.2212 C 0 0 0 0 0 0 2.3861 1.6206 1.2318 C 0 0 0 0 0 0 8.6459 -1.3813 -7.0450 H 0 0 0 0 0 0 7.5030 -1.8559 -5.6895 H 0 0 0 0 0 0 9.6756 2.1325 -4.5679 H 0 0 0 0 0 0 10.9804 3.8612 -5.6879 H 0 0 0 0 0 0 9.7544 2.3090 -9.5284 H 0 0 0 0 0 0 8.4216 0.5714 -8.3914 H 0 0 0 0 0 0 12.3875 5.7400 -8.5831 H 0 0 0 0 0 0 7.4088 1.6104 -4.3650 H 0 0 0 0 0 0 6.6880 -1.1855 -3.9980 H 0 0 0 0 0 0 4.5617 -1.9759 -3.8308 H 0 0 0 0 0 0 3.1400 -3.5329 -2.5292 H 0 0 0 0 0 0 2.6600 -3.0709 -0.1197 H 0 0 0 0 0 0 5.0649 0.4894 -0.3062 H 0 0 0 0 0 0 0.0735 0.1737 1.9033 H 0 0 0 0 0 0 0.7246 -1.3705 1.4228 H 0 0 0 0 0 0 -0.6121 -0.3069 -0.4231 H 0 0 0 0 0 0 1.0425 -0.5702 -0.9085 H 0 0 0 0 0 0 0.3290 1.7036 -1.5815 H 0 0 0 0 0 0 -0.1431 2.0780 0.0626 H 0 0 0 0 0 0 2.6892 1.4795 -0.9156 H 0 0 0 0 0 0 2.0945 3.0269 -0.3896 H 0 0 0 0 0 0 1.8031 2.2347 1.9190 H 0 0 0 0 0 0 3.4312 1.8739 1.4146 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03232918 > -7.43772 > 7.82216e-05 > 1 $$$$ ZINC03233918 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.5217 -3.3396 -3.4188 C 0 0 0 0 0 0 3.6240 -3.7141 -2.4005 C 0 0 0 0 0 0 2.7360 -2.7660 -1.8485 C 0 0 0 0 0 0 2.7402 -1.4473 -2.3482 C 0 0 0 0 0 0 3.6387 -1.0719 -3.3666 C 0 0 0 0 0 0 4.5501 -2.0131 -3.8997 C 0 0 0 0 0 0 5.5051 -1.6393 -4.9977 C 0 0 0 0 0 0 5.8716 -2.4592 -5.8396 O 0 0 0 0 0 0 5.9827 -0.3901 -4.9594 N 0 0 0 0 0 0 6.8999 0.0462 -5.9099 N 0 0 0 0 0 0 7.3979 1.3381 -5.9535 C 0 0 0 0 0 0 7.0571 2.3186 -5.0912 C 0 0 0 0 0 0 7.6015 3.7354 -5.1568 C 0 0 0 0 0 0 8.8059 3.8656 -6.1047 C 0 0 0 0 0 0 8.5838 3.0685 -7.3962 C 0 0 0 0 0 0 8.3785 1.5748 -7.0923 C 0 0 0 0 0 0 1.8736 -3.0892 -0.8688 N 0 0 0 0 0 0 2.0089 -4.2912 0.3590 S 0 0 0 0 0 0 1.9488 -5.5887 -0.3289 O 0 0 0 0 0 0 1.0111 -3.9034 1.3654 O 0 0 0 0 0 0 3.6509 -4.0268 1.0276 C 0 0 0 0 0 0 3.8818 -2.9223 1.8710 C 0 0 0 0 0 0 5.1752 -2.6961 2.3850 C 0 0 0 0 0 0 6.2281 -3.5726 2.0538 C 0 0 0 0 0 0 5.9917 -4.6782 1.2123 C 0 0 0 0 0 0 4.6995 -4.9086 0.6972 C 0 0 0 0 0 0 8.0795 -3.2417 2.7854 Br 0 0 0 0 0 0 5.1898 -4.0787 -3.8395 H 0 0 0 0 0 0 3.6162 -4.7414 -2.0673 H 0 0 0 0 0 0 2.0548 -0.7100 -1.9554 H 0 0 0 0 0 0 3.6090 -0.0595 -3.7422 H 0 0 0 0 0 0 5.7362 0.2663 -4.2368 H 0 0 0 0 0 0 7.1795 -0.6550 -6.5898 H 0 0 0 0 0 0 6.3430 2.1406 -4.3024 H 0 0 0 0 0 0 6.7934 4.3882 -5.4887 H 0 0 0 0 0 0 7.8809 4.0624 -4.1547 H 0 0 0 0 0 0 8.9918 4.9161 -6.3312 H 0 0 0 0 0 0 9.7034 3.4955 -5.6066 H 0 0 0 0 0 0 7.7088 3.4597 -7.9173 H 0 0 0 0 0 0 9.4296 3.1982 -8.0723 H 0 0 0 0 0 0 9.3344 1.1357 -6.8029 H 0 0 0 0 0 0 8.0522 1.0522 -7.9927 H 0 0 0 0 0 0 1.1254 -2.4402 -0.6903 H 0 0 0 0 0 0 3.0649 -2.2595 2.1172 H 0 0 0 0 0 0 5.3638 -1.8527 3.0332 H 0 0 0 0 0 0 6.8031 -5.3470 0.9642 H 0 0 0 0 0 0 4.5072 -5.7536 0.0518 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03233918 > -8.44557 > 9.21985e-05 > 1 $$$$ ZINC03244335 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.3895 2.7369 -8.4360 C 0 0 0 0 0 0 4.2057 2.9311 -7.0549 C 0 0 0 0 0 0 4.9089 3.9491 -6.3793 C 0 0 0 0 0 0 5.8212 4.7574 -7.0992 C 0 0 0 0 0 0 6.0155 4.5705 -8.4877 C 0 0 0 0 0 0 5.2872 3.5542 -9.1489 C 0 0 0 0 0 0 6.9672 5.4178 -9.2345 N 0 3 0 0 0 0 7.0583 5.2527 -10.4472 O 0 0 0 0 0 0 7.6280 6.2419 -8.6111 O 0 5 0 0 0 0 4.6865 4.0772 -4.9831 N 0 0 0 0 0 0 4.8277 5.1640 -4.2058 C 0 0 0 0 0 0 5.1657 6.2710 -4.6144 O 0 0 0 0 0 0 4.5190 4.9829 -2.7204 C 0 0 0 0 0 0 2.9996 5.0169 -2.4426 C 0 0 1 0 0 0 2.4745 5.6262 -3.1802 H 0 0 0 0 0 0 2.3888 3.6190 -2.4444 C 0 0 0 0 0 0 2.6339 2.8510 -3.3793 O 0 0 0 0 0 0 1.6116 3.3165 -1.3810 N 0 0 0 0 0 0 1.5651 4.2768 -0.3510 C 0 0 0 0 0 0 0.8702 4.1006 0.7269 N 0 0 0 0 0 0 0.9065 5.1151 1.6791 C 0 0 0 0 0 0 1.8593 5.0765 2.7201 C 0 0 0 0 0 0 1.8869 6.0953 3.6923 C 0 0 0 0 0 0 0.9567 7.1498 3.6350 C 0 0 0 0 0 0 -0.0051 7.1841 2.6084 C 0 0 0 0 0 0 -0.0348 6.1665 1.6349 C 0 0 0 0 0 0 0.9843 8.1281 4.5695 F 0 0 0 0 0 0 2.6178 5.6783 -0.8246 S 0 0 0 0 0 0 0.9069 2.0081 -1.2920 C 0 0 0 0 0 0 1.4370 1.0723 -0.1836 C 0 0 0 0 0 0 0.2025 0.3388 0.3432 C 0 0 0 0 0 0 -0.9393 1.3423 0.1903 C 0 0 0 0 0 0 -0.6258 2.1038 -1.1019 C 0 0 0 0 0 0 3.8415 1.9602 -8.9499 H 0 0 0 0 0 0 3.5119 2.2970 -6.5200 H 0 0 0 0 0 0 6.3876 5.5277 -6.5961 H 0 0 0 0 0 0 5.4214 3.3960 -10.2097 H 0 0 0 0 0 0 4.2401 3.2846 -4.5339 H 0 0 0 0 0 0 5.0105 5.7964 -2.1853 H 0 0 0 0 0 0 4.9809 4.0644 -2.3546 H 0 0 0 0 0 0 2.5715 4.2662 2.7769 H 0 0 0 0 0 0 2.6177 6.0699 4.4867 H 0 0 0 0 0 0 -0.7212 7.9914 2.5736 H 0 0 0 0 0 0 -0.7823 6.1964 0.8556 H 0 0 0 0 0 0 1.0352 1.4579 -2.2263 H 0 0 0 0 0 0 2.1954 0.3819 -0.5551 H 0 0 0 0 0 0 1.8917 1.6293 0.6356 H 0 0 0 0 0 0 0.0041 -0.5381 -0.2749 H 0 0 0 0 0 0 0.3249 -0.0025 1.3719 H 0 0 0 0 0 0 -0.9351 2.0310 1.0365 H 0 0 0 0 0 0 -1.9185 0.8627 0.1664 H 0 0 0 0 0 0 -1.0044 3.1260 -1.0668 H 0 0 0 0 0 0 -1.1268 1.6172 -1.9402 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 28 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 29 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03244335 > 14_S_28_16_13_15 > 21.7736 > 0.000167468 > 1 > 14_S_28_16_13_15 $$$$ ZINC03245028 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.2671 -2.7973 -3.4528 C 0 0 0 0 0 0 3.1077 -3.0163 -2.6841 C 0 0 0 0 0 0 2.3418 -1.9245 -2.2220 C 0 0 0 0 0 0 2.7361 -0.6142 -2.5631 C 0 0 0 0 0 0 3.8963 -0.3948 -3.3320 C 0 0 0 0 0 0 4.6820 -1.4862 -3.7697 C 0 0 0 0 0 0 5.9130 -1.2756 -4.6050 C 0 0 0 0 0 0 6.2756 -2.1052 -5.4392 O 0 0 0 0 0 0 6.6217 -0.1720 -4.3378 N 0 0 0 0 0 0 7.7845 0.1154 -5.0440 N 0 0 0 0 0 0 8.0587 1.4042 -5.4574 C 0 0 0 0 0 0 7.3677 2.5350 -5.4294 C 0 0 0 0 0 0 6.2691 3.1421 -4.9986 C 0 0 0 0 0 0 6.1386 4.2181 -5.7844 C 0 0 0 0 0 0 7.2083 4.2672 -6.8820 C 0 0 0 0 0 0 8.2572 3.2561 -6.3886 C 0 0 2 0 0 0 9.1165 3.7453 -5.9244 H 0 0 0 0 0 0 8.6169 1.7967 -6.8311 C 0 0 0 0 0 0 1.2358 -2.0993 -1.4775 N 0 0 0 0 0 0 0.8366 -3.3745 -0.3889 S 0 0 0 0 0 0 0.6520 -4.5762 -1.2149 O 0 0 0 0 0 0 -0.2510 -2.8286 0.4343 O 0 0 0 0 0 0 2.3087 -3.5435 0.6199 C 0 0 0 0 0 0 2.5806 -2.5782 1.6092 C 0 0 0 0 0 0 3.7463 -2.6937 2.3942 C 0 0 0 0 0 0 4.6317 -3.7705 2.1864 C 0 0 0 0 0 0 4.3540 -4.7357 1.1976 C 0 0 0 0 0 0 3.1888 -4.6244 0.4114 C 0 0 0 0 0 0 6.3019 -3.9294 3.3077 Br 0 0 0 0 0 0 4.8398 -3.6429 -3.8086 H 0 0 0 0 0 0 2.8085 -4.0326 -2.4740 H 0 0 0 0 0 0 2.1537 0.2358 -2.2379 H 0 0 0 0 0 0 4.1673 0.6177 -3.5930 H 0 0 0 0 0 0 6.3668 0.4802 -3.6128 H 0 0 0 0 0 0 8.0685 -0.6415 -5.6592 H 0 0 0 0 0 0 5.5522 2.7819 -4.2769 H 0 0 0 0 0 0 5.3052 4.9056 -5.7639 H 0 0 0 0 0 0 7.6225 5.2713 -6.9791 H 0 0 0 0 0 0 6.7740 3.9754 -7.8391 H 0 0 0 0 0 0 9.6883 1.6711 -6.9911 H 0 0 0 0 0 0 8.0621 1.4724 -7.7137 H 0 0 0 0 0 0 0.6236 -1.3064 -1.3814 H 0 0 0 0 0 0 1.8924 -1.7588 1.7580 H 0 0 0 0 0 0 3.9647 -1.9597 3.1561 H 0 0 0 0 0 0 5.0363 -5.5593 1.0450 H 0 0 0 0 0 0 2.9661 -5.3592 -0.3489 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03245028 > 16_R_12_18_15_17 > 41.8686 > 6.77223e-05 > 1 > 16_R_12_18_15_17 $$$$ ZINC03245415 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -5.1610 12.5417 -1.0670 C 0 0 0 0 0 0 -4.7937 11.3429 -1.9488 C 0 0 0 0 0 0 -4.6557 10.0430 -1.1441 C 0 0 0 0 0 0 -4.2875 8.8405 -2.0283 C 0 0 0 0 0 0 -4.1755 7.6162 -1.2372 N 0 0 0 0 0 0 -5.2706 6.8073 -0.8777 C 0 0 0 0 0 0 -6.6361 6.9759 -1.1762 C 0 0 0 0 0 0 -7.5419 6.0070 -0.6877 C 0 0 0 0 0 0 -7.0822 4.9062 0.0772 C 0 0 0 0 0 0 -5.7070 4.7562 0.3680 C 0 0 0 0 0 0 -4.8199 5.7298 -0.1262 C 0 0 0 0 0 0 -3.3793 5.8506 0.0061 C 0 0 0 0 0 0 -2.6261 5.0125 0.6480 N 0 0 0 0 0 0 -1.2991 5.1865 0.7378 N 0 0 0 0 0 0 -0.4553 4.8662 -0.3281 C 0 0 0 0 0 0 0.8142 5.2321 -0.1487 C 0 0 0 0 0 0 1.1184 5.9420 1.4142 S 0 0 0 0 0 0 -0.6326 5.7094 1.8661 C 0 0 0 0 0 0 -1.0807 5.9967 3.0510 N 0 0 0 0 0 0 -2.4531 5.7628 3.4416 C 0 0 0 0 0 0 -0.9462 4.3142 -1.6050 C 0 0 0 0 0 0 -1.6101 3.0690 -1.6359 C 0 0 0 0 0 0 -2.0960 2.5582 -2.8557 C 0 0 0 0 0 0 -1.9340 3.2962 -4.0433 C 0 0 0 0 0 0 -1.2595 4.5377 -4.0102 C 0 0 0 0 0 0 -0.7573 5.0450 -2.7966 C 0 0 0 0 0 0 -1.0766 5.2464 -5.2147 N 0 0 0 0 0 0 -1.6832 4.8930 -6.3516 C 0 0 0 0 0 0 -1.4805 5.4902 -7.4045 O 0 0 0 0 0 0 -2.6905 3.7289 -6.2788 C 0 0 0 0 0 0 -2.3943 2.7857 -5.2352 O 0 0 0 0 0 0 -3.0307 7.1015 -0.7412 C 0 0 0 0 0 0 -1.9003 7.5708 -0.8960 O 0 0 0 0 0 0 -6.1131 12.3837 -0.5595 H 0 0 0 0 0 0 -4.4007 12.7193 -0.3055 H 0 0 0 0 0 0 -5.2501 13.4504 -1.6631 H 0 0 0 0 0 0 -3.8574 11.5532 -2.4680 H 0 0 0 0 0 0 -5.5534 11.2191 -2.7217 H 0 0 0 0 0 0 -5.5896 9.8405 -0.6179 H 0 0 0 0 0 0 -3.8913 10.1720 -0.3756 H 0 0 0 0 0 0 -3.3439 9.0337 -2.5424 H 0 0 0 0 0 0 -5.0317 8.6991 -2.8122 H 0 0 0 0 0 0 -6.9878 7.8170 -1.7564 H 0 0 0 0 0 0 -8.5972 6.1077 -0.8990 H 0 0 0 0 0 0 -7.7898 4.1756 0.4430 H 0 0 0 0 0 0 -5.3454 3.9221 0.9524 H 0 0 0 0 0 0 1.6134 5.1257 -0.8659 H 0 0 0 0 0 0 -2.5664 5.9449 4.5103 H 0 0 0 0 0 0 -3.1365 6.4409 2.9296 H 0 0 0 0 0 0 -2.7592 4.7306 3.2646 H 0 0 0 0 0 0 -1.7475 2.5077 -0.7225 H 0 0 0 0 0 0 -2.5984 1.6023 -2.8819 H 0 0 0 0 0 0 -0.2548 6.0018 -2.7635 H 0 0 0 0 0 0 -0.4640 6.0454 -5.2324 H 0 0 0 0 0 0 -2.7053 3.2041 -7.2342 H 0 0 0 0 0 0 -3.6892 4.1369 -6.1207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 32 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 M END > ZINC03245415 > 81.5244 > 5.30641e-05 > 1 $$$$ ZINC03247710 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.6113 1.3458 -0.1173 C 0 0 0 0 0 0 2.5857 0.2657 -0.4066 C 0 0 0 0 0 0 2.9668 -1.0912 -0.3726 C 0 0 0 0 0 0 2.0230 -2.1008 -0.6394 C 0 0 0 0 0 0 0.6838 -1.7717 -0.9351 C 0 0 0 0 0 0 0.3069 -0.4073 -0.9807 C 0 0 0 0 0 0 1.2493 0.6053 -0.7150 C 0 0 0 0 0 0 0.7501 2.2587 -0.7786 Cl 0 0 0 0 0 0 -0.2028 -2.8491 -1.2108 N 0 0 0 0 0 0 -1.5495 -2.8559 -1.2155 C 0 0 0 0 0 0 -2.2489 -1.9230 -0.8244 O 0 0 0 0 0 0 -2.2113 -4.1524 -1.5904 C 0 0 0 0 0 0 -3.2053 -4.6758 -0.7407 C 0 0 0 0 0 0 -3.8299 -5.8917 -1.0745 C 0 0 0 0 0 0 -3.4475 -6.5398 -2.2587 C 0 0 0 0 0 0 -2.5104 -6.0535 -3.0944 N 0 0 0 0 0 0 -1.9380 -4.8720 -2.7786 C 0 0 0 0 0 0 -0.7730 -4.3445 -4.0001 S 0 0 0 0 0 0 0.4887 -5.6460 -3.9732 C 0 0 0 0 0 0 0.7951 -6.0875 -2.5435 C 0 0 0 0 0 0 1.3011 -5.2792 -1.7656 O 0 0 0 0 0 0 0.3841 -7.3184 -2.1986 N 0 0 0 0 0 0 0.4728 -7.9596 -0.9346 C 0 0 0 0 0 0 -0.4682 -8.9876 -0.6622 C 0 0 0 0 0 0 -0.4469 -9.6864 0.5659 C 0 0 0 0 0 0 0.5387 -9.3371 1.5008 C 0 0 0 0 0 0 1.4645 -8.3492 1.2407 C 0 0 0 0 0 0 1.4665 -7.6393 0.0296 C 0 0 0 0 0 0 2.3010 -8.2205 2.3018 O 0 0 0 0 0 0 1.8657 -9.1599 3.2509 C 0 0 0 0 0 0 0.7619 -9.8581 2.7332 O 0 0 0 0 0 0 3.7181 2.0063 -0.9783 H 0 0 0 0 0 0 3.2980 1.9452 0.7381 H 0 0 0 0 0 0 4.5896 0.9210 0.1074 H 0 0 0 0 0 0 3.9855 -1.3674 -0.1428 H 0 0 0 0 0 0 2.3373 -3.1350 -0.6098 H 0 0 0 0 0 0 -0.7011 -0.1094 -1.2261 H 0 0 0 0 0 0 0.2567 -3.7330 -1.4097 H 0 0 0 0 0 0 -3.4797 -4.1568 0.1670 H 0 0 0 0 0 0 -4.5896 -6.3162 -0.4343 H 0 0 0 0 0 0 -3.9020 -7.4779 -2.5409 H 0 0 0 0 0 0 0.1334 -6.4880 -4.5674 H 0 0 0 0 0 0 1.3986 -5.2752 -4.4446 H 0 0 0 0 0 0 -0.1620 -7.7966 -2.8994 H 0 0 0 0 0 0 -1.2230 -9.2436 -1.3913 H 0 0 0 0 0 0 -1.1630 -10.4650 0.7830 H 0 0 0 0 0 0 2.2159 -6.8806 -0.1385 H 0 0 0 0 0 0 1.5763 -8.6453 4.1680 H 0 0 0 0 0 0 2.6728 -9.8601 3.4699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03247710 > -25.2562 > 0.00012328 > 1 $$$$ ZINC03248109 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 12.7046 -0.8480 -5.6333 C 0 0 0 0 0 0 11.2035 -0.5382 -5.5520 C 0 0 0 0 0 0 10.6031 -0.4078 -6.9623 C 0 0 0 0 0 0 10.4762 -1.6050 -4.7154 C 0 0 0 0 0 0 9.0834 -1.2195 -4.4921 N 0 0 2 0 0 0 8.0205 -2.3515 -3.7657 S 0 0 0 0 0 0 8.2628 -3.6514 -4.4040 O 0 0 0 0 0 0 6.6848 -1.7417 -3.8288 O 0 0 0 0 0 0 8.5505 -2.3849 -2.0390 C 0 0 0 0 0 0 7.8811 -1.5073 -1.1614 C 0 0 0 0 0 0 8.2017 -1.4593 0.2142 C 0 0 0 0 0 0 9.2212 -2.3124 0.7101 C 0 0 0 0 0 0 9.8935 -3.1836 -0.1695 C 0 0 0 0 0 0 9.5736 -3.2306 -1.5406 C 0 0 0 0 0 0 10.4805 -4.3187 -2.5323 Cl 0 0 0 0 0 0 9.6609 -2.3619 2.3824 Cl 0 0 0 0 0 0 7.4809 -0.4803 1.0957 C 0 0 0 0 0 0 8.0838 0.2694 1.8579 O 0 0 0 0 0 0 6.1488 -0.4834 0.9803 N 0 0 0 0 0 0 5.2702 0.3913 1.7387 C 0 0 0 0 0 0 3.8168 -0.0026 1.5596 C 0 0 0 0 0 0 3.3981 -1.3253 1.8650 C 0 0 0 0 0 0 2.0491 -1.7135 1.6969 C 0 0 0 0 0 0 1.1459 -0.7504 1.2212 C 0 0 0 0 0 0 1.5479 0.5356 0.9258 C 0 0 0 0 0 0 2.8806 0.9473 1.0842 C 0 0 0 0 0 0 0.4842 1.2554 0.4887 O 0 0 0 0 0 0 -0.6116 0.3768 0.5171 C 0 0 0 0 0 0 -0.1830 -0.8786 0.9796 O 0 0 0 0 0 0 12.8879 -1.8030 -6.1272 H 0 0 0 0 0 0 13.2371 -0.0776 -6.1919 H 0 0 0 0 0 0 13.1519 -0.8972 -4.6400 H 0 0 0 0 0 0 11.0981 0.4243 -5.0478 H 0 0 0 0 0 0 9.5607 -0.0910 -6.9319 H 0 0 0 0 0 0 11.1441 0.3337 -7.5512 H 0 0 0 0 0 0 10.6477 -1.3544 -7.5022 H 0 0 0 0 0 0 10.9680 -1.7263 -3.7500 H 0 0 0 0 0 0 10.5120 -2.5749 -5.2162 H 0 0 0 0 0 0 8.6515 -0.8954 -5.3555 H 0 0 0 0 0 0 7.1218 -0.8508 -1.5622 H 0 0 0 0 0 0 10.6687 -3.8295 0.2164 H 0 0 0 0 0 0 5.7136 -1.1257 0.3371 H 0 0 0 0 0 0 5.4302 1.4244 1.4249 H 0 0 0 0 0 0 5.5192 0.3415 2.8008 H 0 0 0 0 0 0 4.1122 -2.0463 2.2369 H 0 0 0 0 0 0 1.7185 -2.7155 1.9275 H 0 0 0 0 0 0 3.1703 1.9598 0.8444 H 0 0 0 0 0 0 -1.0252 0.2750 -0.4870 H 0 0 0 0 0 0 -1.3790 0.7701 1.1849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03248109 > -4.0368 > 6.68253e-05 > 1 > 5_R_6_4_39 $$$$ ZINC03248920 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 11.1316 4.2454 5.5841 C 0 0 0 0 0 0 9.8106 3.4792 5.7375 C 0 0 0 0 0 0 9.6818 2.9067 7.1596 C 0 0 0 0 0 0 8.6181 4.3797 5.3715 C 0 0 0 0 0 0 7.3784 3.6046 5.3491 N 0 0 2 0 0 0 5.8888 4.4355 5.1760 S 0 0 0 0 0 0 5.9328 5.6024 6.0659 O 0 0 0 0 0 0 4.8426 3.4183 5.3522 O 0 0 0 0 0 0 5.8913 4.9572 3.4464 C 0 0 0 0 0 0 5.2703 4.0854 2.5285 C 0 0 0 0 0 0 5.2012 4.3977 1.1522 C 0 0 0 0 0 0 5.7731 5.6126 0.6951 C 0 0 0 0 0 0 6.3983 6.4798 1.6127 C 0 0 0 0 0 0 6.4678 6.1676 2.9847 C 0 0 0 0 0 0 7.2810 7.2919 4.0163 Cl 0 0 0 0 0 0 5.7044 6.1068 -0.9612 Cl 0 0 0 0 0 0 4.5592 3.4156 0.2156 C 0 0 0 0 0 0 5.1197 3.0446 -0.8116 O 0 0 0 0 0 0 3.3527 2.9783 0.5955 N 0 0 0 0 0 0 2.5249 2.0417 -0.1531 C 0 0 1 0 0 0 2.7063 2.1755 -1.2223 H 0 0 0 0 0 0 2.9080 0.5956 0.2197 C 0 0 0 0 0 0 1.8507 -0.4142 -0.2321 C 0 0 0 0 0 0 0.4977 -0.1198 0.4231 C 0 0 0 0 0 0 0.0896 1.3403 0.3115 C 0 0 0 0 0 0 1.0420 2.3591 0.0484 C 0 0 0 0 0 0 0.6045 3.6996 -0.0557 C 0 0 0 0 0 0 -0.7529 4.0284 0.1179 C 0 0 0 0 0 0 -1.6899 3.0169 0.3930 C 0 0 0 0 0 0 -1.2690 1.6778 0.4875 C 0 0 0 0 0 0 11.1757 5.1020 6.2578 H 0 0 0 0 0 0 11.9870 3.6057 5.8039 H 0 0 0 0 0 0 11.2566 4.6171 4.5665 H 0 0 0 0 0 0 9.8375 2.6432 5.0361 H 0 0 0 0 0 0 8.7993 2.2758 7.2646 H 0 0 0 0 0 0 10.5453 2.2912 7.4136 H 0 0 0 0 0 0 9.6129 3.7017 7.9032 H 0 0 0 0 0 0 8.7720 4.8278 4.3897 H 0 0 0 0 0 0 8.5241 5.2004 6.0860 H 0 0 0 0 0 0 7.3078 3.0057 6.1696 H 0 0 0 0 0 0 4.8577 3.1549 2.8920 H 0 0 0 0 0 0 6.8315 7.4030 1.2564 H 0 0 0 0 0 0 2.9497 3.3492 1.4412 H 0 0 0 0 0 0 3.0136 0.5107 1.3022 H 0 0 0 0 0 0 3.8818 0.3461 -0.2044 H 0 0 0 0 0 0 2.1667 -1.4314 0.0010 H 0 0 0 0 0 0 1.7485 -0.3611 -1.3170 H 0 0 0 0 0 0 0.5365 -0.3769 1.4825 H 0 0 0 0 0 0 -0.2721 -0.7510 -0.0230 H 0 0 0 0 0 0 1.3103 4.4861 -0.2815 H 0 0 0 0 0 0 -1.0759 5.0562 0.0352 H 0 0 0 0 0 0 -2.7326 3.2667 0.5262 H 0 0 0 0 0 0 -1.9972 0.9069 0.6952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 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 41 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03248920 > 20_S_19_26_22_21 > -11.3632 > 5.62384e-05 > 1 > 5_R_6_4_40 > 20_S_19_26_22_21 $$$$ ZINC03248921 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.2782 7.2955 6.0092 C 0 0 0 0 0 0 0.5988 8.3627 6.8838 C 0 0 0 0 0 0 1.6149 9.4260 7.3224 C 0 0 0 0 0 0 -0.5927 9.0165 6.1621 C 0 0 0 0 0 0 -1.6402 8.0298 5.8976 N 0 0 2 0 0 0 -3.0859 8.5501 5.1379 S 0 0 0 0 0 0 -3.4834 9.8097 5.7787 O 0 0 0 0 0 0 -3.9873 7.3900 5.1710 O 0 0 0 0 0 0 -2.5754 8.8326 3.4279 C 0 0 0 0 0 0 -2.6876 7.7316 2.5542 C 0 0 0 0 0 0 -2.3100 7.8308 1.1959 C 0 0 0 0 0 0 -1.8153 9.0688 0.7111 C 0 0 0 0 0 0 -1.7048 10.1681 1.5852 C 0 0 0 0 0 0 -2.0760 10.0670 2.9404 C 0 0 0 0 0 0 -1.8606 11.4687 3.9297 Cl 0 0 0 0 0 0 -1.2835 9.2834 -0.9210 Cl 0 0 0 0 0 0 -2.4776 6.6329 0.3058 C 0 0 0 0 0 0 -3.0273 6.7125 -0.7887 O 0 0 0 0 0 0 -1.9896 5.4898 0.8022 N 0 0 0 0 0 0 -2.0098 4.2012 0.1233 C 0 0 2 0 0 0 -1.9126 4.3604 -0.9533 H 0 0 0 0 0 0 -3.3559 3.4957 0.3838 C 0 0 0 0 0 0 -3.3035 2.0071 0.0329 C 0 0 0 0 0 0 -2.2430 1.2850 0.8694 C 0 0 0 0 0 0 -0.9002 1.9979 0.8683 C 0 0 0 0 0 0 -0.7892 3.3703 0.5240 C 0 0 0 0 0 0 0.4869 3.9793 0.5278 C 0 0 0 0 0 0 1.6329 3.2454 0.8865 C 0 0 0 0 0 0 1.5150 1.8899 1.2412 C 0 0 0 0 0 0 0.2525 1.2693 1.2299 C 0 0 0 0 0 0 1.6586 7.7248 5.0819 H 0 0 0 0 0 0 2.1178 6.8354 6.5311 H 0 0 0 0 0 0 0.5864 6.4956 5.7438 H 0 0 0 0 0 0 0.2304 7.8756 7.7882 H 0 0 0 0 0 0 1.1544 10.1639 7.9805 H 0 0 0 0 0 0 2.4456 8.9772 7.8679 H 0 0 0 0 0 0 2.0293 9.9592 6.4659 H 0 0 0 0 0 0 -0.2671 9.4684 5.2254 H 0 0 0 0 0 0 -1.0136 9.8189 6.7719 H 0 0 0 0 0 0 -1.8969 7.5235 6.7434 H 0 0 0 0 0 0 -3.0835 6.8023 2.9385 H 0 0 0 0 0 0 -1.3174 11.1043 1.2102 H 0 0 0 0 0 0 -1.5303 5.5117 1.6982 H 0 0 0 0 0 0 -4.1519 3.9926 -0.1729 H 0 0 0 0 0 0 -3.6192 3.5833 1.4389 H 0 0 0 0 0 0 -3.0667 1.8995 -1.0266 H 0 0 0 0 0 0 -4.2789 1.5431 0.1820 H 0 0 0 0 0 0 -2.1172 0.2652 0.5027 H 0 0 0 0 0 0 -2.5797 1.2052 1.9039 H 0 0 0 0 0 0 0.5951 5.0159 0.2424 H 0 0 0 0 0 0 2.6032 3.7207 0.8837 H 0 0 0 0 0 0 2.3934 1.3238 1.5155 H 0 0 0 0 0 0 0.1725 0.2258 1.4991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 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 41 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03248921 > 20_R_19_26_22_21 > -11.0224 > 6.89495e-05 > 1 > 5_R_6_4_40 > 20_R_19_26_22_21 $$$$ ZINC03249212 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 1.1083 1.6891 -0.5651 C 0 0 0 0 0 0 -0.3310 1.3559 -0.9778 C 0 0 0 0 0 0 -0.5558 -0.0467 -0.9297 O 0 0 0 0 0 0 -0.9957 -0.6428 0.1974 C 0 0 0 0 0 0 -1.2002 -0.0036 1.2342 O 0 0 0 0 0 0 -1.1513 -2.1067 0.0804 C 0 0 0 0 0 0 -1.3095 -2.8403 -1.1597 C 0 0 0 0 0 0 -1.3621 -4.2012 -0.9541 C 0 0 0 0 0 0 -1.3281 -4.6024 0.7327 S 0 0 0 0 0 0 -1.1672 -2.9237 1.2037 C 0 0 0 0 0 0 -1.0819 -2.5144 2.5035 N 0 0 0 0 0 0 -0.9668 -3.2315 3.6348 C 0 0 0 0 0 0 -0.8825 -4.4548 3.6954 O 0 0 0 0 0 0 -0.9250 -2.4214 4.9229 C 0 0 0 0 0 0 -1.4625 -5.2623 -1.9129 C 0 0 0 0 0 0 -2.3471 -6.2733 -1.8317 C 0 0 0 0 0 0 -0.5109 -5.1737 -2.9157 N 0 0 0 0 0 0 -0.5270 -5.9727 -4.0525 N 0 0 0 0 0 0 -0.0804 -5.4977 -5.2205 C 0 0 0 0 0 0 0.3913 -4.3656 -5.3351 O 0 0 0 0 0 0 -0.1135 -6.4547 -6.3781 C 0 0 0 0 0 0 -1.1502 -7.4097 -6.5103 C 0 0 0 0 0 0 -1.1730 -8.2864 -7.6138 C 0 0 0 0 0 0 -0.1690 -8.2108 -8.5972 C 0 0 0 0 0 0 0.8563 -7.2542 -8.4815 C 0 0 0 0 0 0 0.8805 -6.3764 -7.3793 C 0 0 0 0 0 0 -0.2058 -9.4682 -10.1759 Br 0 0 0 0 0 0 -1.4362 -2.2291 -2.5362 C 0 0 0 0 0 0 1.2937 2.7605 -0.6411 H 0 0 0 0 0 0 1.3037 1.3915 0.4655 H 0 0 0 0 0 0 1.8283 1.1794 -1.2057 H 0 0 0 0 0 0 -0.5001 1.6889 -2.0019 H 0 0 0 0 0 0 -1.0480 1.8948 -0.3562 H 0 0 0 0 0 0 -1.1118 -1.5109 2.6301 H 0 0 0 0 0 0 -1.8325 -1.8277 5.0314 H 0 0 0 0 0 0 -0.8470 -3.0839 5.7855 H 0 0 0 0 0 0 -0.0630 -1.7545 4.9274 H 0 0 0 0 0 0 -2.3903 -7.0742 -2.5525 H 0 0 0 0 0 0 -3.0589 -6.3126 -1.0191 H 0 0 0 0 0 0 0.0606 -4.3379 -2.9885 H 0 0 0 0 0 0 -0.8482 -6.9197 -3.9285 H 0 0 0 0 0 0 -1.9422 -7.4709 -5.7779 H 0 0 0 0 0 0 -1.9635 -9.0157 -7.7145 H 0 0 0 0 0 0 1.6210 -7.1932 -9.2420 H 0 0 0 0 0 0 1.6668 -5.6380 -7.3007 H 0 0 0 0 0 0 -0.4633 -1.9436 -2.9370 H 0 0 0 0 0 0 -1.8988 -2.9090 -3.2517 H 0 0 0 0 0 0 -2.0698 -1.3426 -2.5259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03249212 > 6.38042 > 0.000110409 > 1 $$$$ ZINC03257400 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.2795 0.1315 -0.0461 C 0 0 0 0 0 0 -1.4029 1.3957 -0.1494 C 0 0 0 0 0 0 -1.0295 1.6053 -1.6378 C 0 0 0 0 0 0 0.0857 2.6473 -1.8372 C 0 0 0 0 0 0 1.3229 2.1920 -1.0497 C 0 0 0 0 0 0 1.0383 1.9978 0.4632 C 0 0 0 0 0 0 0.9396 3.3559 1.1942 C 0 0 0 0 0 0 2.2302 1.2411 1.0831 C 0 0 0 0 0 0 0.4015 2.8299 -3.2536 N 0 0 0 0 0 0 -0.3355 3.5718 -4.0949 C 0 0 0 0 0 0 -1.3765 4.1234 -3.7390 O 0 0 0 0 0 0 0.2381 3.7674 -5.4757 C 0 0 0 0 0 0 0.8797 2.6740 -6.1075 C 0 0 0 0 0 0 1.4503 2.8089 -7.3858 C 0 0 0 0 0 0 1.3889 4.0446 -8.0491 C 0 0 0 0 0 0 0.7395 5.1350 -7.4451 C 0 0 0 0 0 0 0.1359 5.0110 -6.1719 C 0 0 0 0 0 0 -0.5034 6.0653 -5.6191 N 0 0 0 0 0 0 -1.1541 7.4880 -6.3413 S 0 0 0 0 0 0 -1.9922 8.0863 -5.2933 O 0 0 0 0 0 0 -0.0232 8.2100 -6.9399 O 0 0 0 0 0 0 -2.2399 6.9499 -7.6396 C 0 0 0 0 0 0 -3.5266 6.5009 -7.4819 C 0 0 0 0 0 0 -4.1385 6.1331 -8.7177 C 0 0 0 0 0 0 -3.2949 6.3160 -9.7801 C 0 0 0 0 0 0 -1.7433 6.9488 -9.3127 S 0 0 0 0 0 0 -3.5967 5.9996 -11.4396 Cl 0 0 0 0 0 0 -2.2469 2.5737 0.3876 C 0 0 0 0 0 0 -2.6046 -0.0607 0.9780 H 0 0 0 0 0 0 -3.1843 0.2277 -0.6503 H 0 0 0 0 0 0 -1.7616 -0.7619 -0.3992 H 0 0 0 0 0 0 -1.9208 1.9011 -2.1961 H 0 0 0 0 0 0 -0.7114 0.6600 -2.0821 H 0 0 0 0 0 0 -0.2416 3.6151 -1.4529 H 0 0 0 0 0 0 2.1315 2.9145 -1.1820 H 0 0 0 0 0 0 1.6909 1.2588 -1.4811 H 0 0 0 0 0 0 0.6798 3.2374 2.2472 H 0 0 0 0 0 0 1.8959 3.8820 1.1663 H 0 0 0 0 0 0 0.2196 4.0410 0.7535 H 0 0 0 0 0 0 2.3754 0.2572 0.6336 H 0 0 0 0 0 0 3.1639 1.7901 0.9435 H 0 0 0 0 0 0 2.1097 1.0952 2.1582 H 0 0 0 0 0 0 1.2757 2.4825 -3.6213 H 0 0 0 0 0 0 0.9336 1.7108 -5.6223 H 0 0 0 0 0 0 1.9386 1.9684 -7.8594 H 0 0 0 0 0 0 1.8362 4.1597 -9.0264 H 0 0 0 0 0 0 0.7225 6.0710 -7.9831 H 0 0 0 0 0 0 -0.9701 5.8618 -4.7448 H 0 0 0 0 0 0 -4.0329 6.4321 -6.5302 H 0 0 0 0 0 0 -5.1490 5.7575 -8.7870 H 0 0 0 0 0 0 -1.7898 3.5480 0.2337 H 0 0 0 0 0 0 -3.2102 2.6239 -0.1241 H 0 0 0 0 0 0 -2.4635 2.4735 1.4522 H 0 0 0 0 0 0 -0.1846 1.1663 0.6854 N 0 3 0 0 0 0 0.0951 0.2138 0.4982 H 0 0 0 0 0 0 -0.4423 1.2110 1.6618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 54 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03257400 > 40.5862 > 4.26246e-05 > 1 $$$$ ZINC03262482 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.5037 3.6191 -1.1715 C 0 0 0 0 0 0 0.8280 3.9934 -0.9072 C 0 0 0 0 0 0 1.7095 3.0699 -0.3150 C 0 0 0 0 0 0 1.2464 1.7820 0.0054 C 0 0 0 0 0 0 -0.0959 1.3742 -0.2488 C 0 0 0 0 0 0 -0.9579 2.3241 -0.8452 C 0 0 0 0 0 0 -0.2426 0.0118 0.1923 C 0 0 0 0 0 0 0.9774 -0.3715 0.6898 C 0 0 0 0 0 0 1.8625 0.6882 0.5766 N 0 0 0 0 0 0 2.8260 0.6476 0.8738 H 0 0 0 0 0 0 -1.4782 -0.8303 0.1215 C 0 0 0 0 0 0 -1.6860 -1.4243 -1.2784 C 0 0 0 0 0 0 -2.9001 -2.2269 -1.3259 N 0 0 0 0 0 0 -3.2829 -2.9317 -2.3958 C 0 0 0 0 0 0 -2.6539 -2.9564 -3.4497 O 0 0 0 0 0 0 -4.5891 -3.6563 -2.2605 C 0 0 0 0 0 0 -4.9619 -4.2759 -1.0471 C 0 0 0 0 0 0 -6.1782 -4.9805 -0.9574 C 0 0 0 0 0 0 -7.0374 -5.0847 -2.0707 C 0 0 0 0 0 0 -6.6654 -4.4668 -3.2930 C 0 0 0 0 0 0 -5.4435 -3.7658 -3.3780 C 0 0 0 0 0 0 -7.6763 -4.5267 -4.7877 S 0 0 0 0 0 0 -9.1005 -4.5946 -4.4316 O 0 0 0 0 0 0 -7.2030 -3.4784 -5.7050 O 0 0 0 0 0 0 -7.2313 -6.0448 -5.4961 N 0 0 0 0 0 0 -5.9935 -6.1430 -6.2865 C 0 0 0 0 0 0 -6.3217 -6.2180 -7.7857 C 0 0 0 0 0 0 -6.7415 -7.6172 -8.2612 C 0 0 0 0 0 0 -7.9727 -8.1881 -7.5394 C 0 0 0 0 0 0 -7.7169 -8.4771 -6.0503 C 0 0 0 0 0 0 -7.9636 -7.2708 -5.1232 C 0 0 0 0 0 0 -8.4924 -5.9951 -1.8642 Cl 0 0 0 0 0 0 -1.1803 4.3284 -1.6283 H 0 0 0 0 0 0 1.1712 4.9871 -1.1601 H 0 0 0 0 0 0 2.7312 3.3513 -0.1118 H 0 0 0 0 0 0 -1.9800 2.0488 -1.0545 H 0 0 0 0 0 0 1.2863 -1.3172 1.1148 H 0 0 0 0 0 0 -1.4223 -1.6329 0.8580 H 0 0 0 0 0 0 -2.3438 -0.2264 0.3972 H 0 0 0 0 0 0 -1.7539 -0.6280 -2.0223 H 0 0 0 0 0 0 -0.8291 -2.0417 -1.5558 H 0 0 0 0 0 0 -3.5112 -2.2180 -0.5259 H 0 0 0 0 0 0 -4.3125 -4.2335 -0.1842 H 0 0 0 0 0 0 -6.4546 -5.4578 -0.0282 H 0 0 0 0 0 0 -5.1585 -3.3067 -4.3147 H 0 0 0 0 0 0 -5.3890 -5.2532 -6.1050 H 0 0 0 0 0 0 -5.3842 -6.9842 -5.9566 H 0 0 0 0 0 0 -5.4389 -5.9169 -8.3508 H 0 0 0 0 0 0 -7.0929 -5.4862 -8.0328 H 0 0 0 0 0 0 -5.9028 -8.3060 -8.1538 H 0 0 0 0 0 0 -6.9516 -7.5700 -9.3303 H 0 0 0 0 0 0 -8.2478 -9.1218 -8.0311 H 0 0 0 0 0 0 -8.8296 -7.5228 -7.6569 H 0 0 0 0 0 0 -6.7172 -8.8868 -5.9042 H 0 0 0 0 0 0 -8.3961 -9.2702 -5.7348 H 0 0 0 0 0 0 -7.6990 -7.5414 -4.1016 H 0 0 0 0 0 0 -9.0311 -7.0450 -5.1111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03262482 > 4.90034 > 6.27229e-05 > 1 $$$$ ZINC03263875 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.1888 -4.5187 2.6978 C 0 0 0 0 0 0 3.1949 -4.2235 1.5589 C 0 0 1 0 0 0 2.2948 -4.8257 1.6997 H 0 0 0 0 0 0 2.7278 -2.7576 1.5808 C 0 0 0 0 0 0 2.3930 -2.2466 2.6473 O 0 0 0 0 0 0 2.6941 -2.1250 0.3937 N 0 0 0 0 0 0 2.3181 -0.7919 0.0782 C 0 0 0 0 0 0 2.2507 0.2526 1.0298 C 0 0 0 0 0 0 1.8911 1.5554 0.6350 C 0 0 0 0 0 0 1.6037 1.8415 -0.7203 C 0 0 0 0 0 0 1.6680 0.7975 -1.6661 C 0 0 0 0 0 0 2.0309 -0.5044 -1.2721 C 0 0 0 0 0 0 1.2115 3.1258 -1.1872 N 0 0 0 0 0 0 1.4183 4.3295 -0.6260 C 0 0 0 0 0 0 2.0354 4.5214 0.4176 O 0 0 0 0 0 0 0.8509 5.5215 -1.3845 C 0 0 0 0 0 0 3.8146 -4.5005 0.2998 O 0 0 0 0 0 0 3.7436 -5.7250 -0.2593 C 0 0 0 0 0 0 3.1504 -6.6761 0.2483 O 0 0 0 0 0 0 4.4440 -5.7964 -1.5745 C 0 0 0 0 0 0 5.1919 -4.7068 -2.0863 C 0 0 0 0 0 0 5.8383 -4.8079 -3.3345 C 0 0 0 0 0 0 5.7463 -5.9953 -4.0838 C 0 0 0 0 0 0 5.0092 -7.0843 -3.5839 C 0 0 0 0 0 0 4.3628 -6.9855 -2.3358 C 0 0 0 0 0 0 6.7274 -6.1442 -5.9789 I 0 0 0 0 0 0 5.0867 -3.9065 2.6093 H 0 0 0 0 0 0 3.7430 -4.3135 3.6721 H 0 0 0 0 0 0 4.4927 -5.5653 2.6945 H 0 0 0 0 0 0 2.9577 -2.7131 -0.3814 H 0 0 0 0 0 0 2.4761 0.0849 2.0723 H 0 0 0 0 0 0 1.8377 2.3202 1.3956 H 0 0 0 0 0 0 1.4478 0.9865 -2.7064 H 0 0 0 0 0 0 2.0790 -1.2820 -2.0204 H 0 0 0 0 0 0 0.7544 3.1428 -2.0839 H 0 0 0 0 0 0 -0.2264 5.4180 -1.5129 H 0 0 0 0 0 0 1.0391 6.4441 -0.8343 H 0 0 0 0 0 0 1.3189 5.6104 -2.3647 H 0 0 0 0 0 0 5.2880 -3.7861 -1.5293 H 0 0 0 0 0 0 6.4097 -3.9754 -3.7189 H 0 0 0 0 0 0 4.9410 -7.9965 -4.1587 H 0 0 0 0 0 0 3.8006 -7.8313 -1.9639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03263875 > 2_S_17_4_1_3 > -9.74552 > 0.000107681 > 1 > 2_S_17_4_1_3 $$$$ ZINC03263876 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.8386 5.8042 3.5612 C 0 0 0 0 0 0 -6.2681 5.6565 2.1402 C 0 0 2 0 0 0 -6.9845 5.0704 1.5603 H 0 0 0 0 0 0 -4.9081 4.9244 2.1206 C 0 0 0 0 0 0 -4.2473 4.8298 3.1541 O 0 0 0 0 0 0 -4.5251 4.4270 0.9317 N 0 0 0 0 0 0 -3.3463 3.7171 0.5826 C 0 0 0 0 0 0 -2.9986 3.6783 -0.7829 C 0 0 0 0 0 0 -1.8539 2.9810 -1.2129 C 0 0 0 0 0 0 -1.0416 2.2942 -0.2797 C 0 0 0 0 0 0 -1.3908 2.3332 1.0862 C 0 0 0 0 0 0 -2.5359 3.0300 1.5163 C 0 0 0 0 0 0 0.1396 1.5843 -0.6302 N 0 0 0 0 0 0 0.5331 1.1250 -1.8307 C 0 0 0 0 0 0 -0.1093 1.2329 -2.8713 O 0 0 0 0 0 0 1.8740 0.4043 -1.8568 C 0 0 0 0 0 0 -6.1391 6.9686 1.5894 O 0 0 0 0 0 0 -6.0890 7.1768 0.2547 C 0 0 0 0 0 0 -6.1517 6.2655 -0.5747 O 0 0 0 0 0 0 -5.9448 8.6156 -0.1083 C 0 0 0 0 0 0 -5.8502 9.6293 0.8767 C 0 0 0 0 0 0 -5.7130 10.9805 0.5003 C 0 0 0 0 0 0 -5.6685 11.3336 -0.8609 C 0 0 0 0 0 0 -5.7610 10.3349 -1.8476 C 0 0 0 0 0 0 -5.8981 8.9834 -1.4732 C 0 0 0 0 0 0 -5.4603 13.3854 -1.4293 I 0 0 0 0 0 0 -6.1889 6.4178 4.1868 H 0 0 0 0 0 0 -7.8221 6.2731 3.5418 H 0 0 0 0 0 0 -6.9424 4.8328 4.0459 H 0 0 0 0 0 0 -5.1278 4.6863 0.1598 H 0 0 0 0 0 0 -3.6018 4.1918 -1.5179 H 0 0 0 0 0 0 -1.6161 2.9944 -2.2659 H 0 0 0 0 0 0 -0.7892 1.8210 1.8224 H 0 0 0 0 0 0 -2.7755 3.0181 2.5689 H 0 0 0 0 0 0 0.7505 1.3566 0.1370 H 0 0 0 0 0 0 2.6693 1.0591 -1.5008 H 0 0 0 0 0 0 1.8419 -0.4878 -1.2317 H 0 0 0 0 0 0 2.1186 0.0967 -2.8741 H 0 0 0 0 0 0 -5.8795 9.3853 1.9291 H 0 0 0 0 0 0 -5.6405 11.7488 1.2563 H 0 0 0 0 0 0 -5.7261 10.6073 -2.8924 H 0 0 0 0 0 0 -5.9676 8.2275 -2.2432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03263876 > 2_R_17_4_1_3 > -13.7016 > 9.70592e-05 > 1 > 2_R_17_4_1_3 $$$$ ZINC03295568 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.1832 -11.4472 -1.9267 C 0 0 0 0 0 0 -0.1178 -10.8424 -1.0699 C 0 0 0 0 0 0 0.2214 -9.5347 -0.8799 C 0 0 0 0 0 0 1.3134 -9.4771 0.0334 C 0 0 0 0 0 0 1.6138 -10.7715 0.3924 C 0 0 0 0 0 0 0.7370 -11.6108 -0.2927 N 0 0 0 0 0 0 0.7223 -13.0226 -0.2301 C 0 0 0 0 0 0 1.7096 -13.7516 -0.9252 C 0 0 0 0 0 0 1.7152 -15.1596 -0.8756 C 0 0 0 0 0 0 0.7322 -15.8406 -0.1306 C 0 0 0 0 0 0 -0.2552 -15.1131 0.5635 C 0 0 0 0 0 0 -0.2640 -13.7054 0.5165 C 0 0 0 0 0 0 -1.2226 -13.0234 1.1888 F 0 0 0 0 0 0 2.6563 -11.3124 1.3316 C 0 0 0 0 0 0 2.0384 -8.2815 0.5410 C 0 0 0 0 0 0 3.0100 -8.3530 1.2960 O 0 0 0 0 0 0 1.5042 -6.9319 0.0595 C 0 0 0 0 0 0 2.4251 -5.5050 0.7223 S 0 0 0 0 0 0 1.4983 -4.2280 -0.0559 C 0 0 0 0 0 0 0.4585 -4.3993 -0.8763 N 0 0 0 0 0 0 0.0447 -3.1208 -1.2374 N 0 0 0 0 0 0 0.8522 -2.2576 -0.6015 C 0 0 0 0 0 0 1.7685 -2.9294 0.1183 N 0 0 0 0 0 0 2.8128 -2.3906 0.9043 N 0 0 0 0 0 0 0.7344 -0.8049 -0.7273 C 0 0 0 0 0 0 0.6975 -0.2483 -2.0241 C 0 0 0 0 0 0 0.5913 1.1424 -2.2038 C 0 0 0 0 0 0 0.5181 1.9856 -1.0817 C 0 0 0 0 0 0 0.5447 1.4394 0.2156 C 0 0 0 0 0 0 0.6482 0.0376 0.4114 C 0 0 0 0 0 0 0.6608 -0.5500 1.6615 O 0 0 0 0 0 0 0.4577 0.2733 2.8012 C 0 0 0 0 0 0 -0.7660 -12.1925 -2.6041 H 0 0 0 0 0 0 -1.9455 -11.9299 -1.3147 H 0 0 0 0 0 0 -1.6754 -10.6855 -2.5315 H 0 0 0 0 0 0 -0.2696 -8.6984 -1.3572 H 0 0 0 0 0 0 2.4609 -13.2236 -1.4943 H 0 0 0 0 0 0 2.4736 -15.7155 -1.4087 H 0 0 0 0 0 0 0.7346 -16.9206 -0.0907 H 0 0 0 0 0 0 -1.0107 -15.6304 1.1359 H 0 0 0 0 0 0 2.6281 -10.7828 2.2840 H 0 0 0 0 0 0 2.5201 -12.3694 1.5558 H 0 0 0 0 0 0 3.6539 -11.1847 0.9112 H 0 0 0 0 0 0 0.4570 -6.8485 0.3498 H 0 0 0 0 0 0 1.5452 -6.9090 -1.0293 H 0 0 0 0 0 0 2.3813 -1.7202 1.5274 H 0 0 0 0 0 0 3.1681 -3.1498 1.4703 H 0 0 0 0 0 0 0.7514 -0.8989 -2.8857 H 0 0 0 0 0 0 0.5652 1.5595 -3.2005 H 0 0 0 0 0 0 0.4367 3.0547 -1.2157 H 0 0 0 0 0 0 0.4810 2.1243 1.0469 H 0 0 0 0 0 0 0.4431 -0.3493 3.6958 H 0 0 0 0 0 0 1.2645 0.9979 2.9185 H 0 0 0 0 0 0 -0.4974 0.7980 2.7507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03295568 > 54.3409 > 0.000133564 > 1 $$$$ ZINC03299480 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.5887 10.9213 -0.5339 C 0 0 0 0 0 0 -7.8146 10.2953 0.4777 O 0 0 0 0 0 0 -7.0125 9.2289 0.1274 C 0 0 0 0 0 0 -6.9316 8.7076 -1.1866 C 0 0 0 0 0 0 -6.0931 7.6170 -1.4774 C 0 0 0 0 0 0 -5.3115 7.0267 -0.4589 C 0 0 0 0 0 0 -5.3991 7.5404 0.8518 C 0 0 0 0 0 0 -6.2415 8.6398 1.1548 C 0 0 0 0 0 0 -6.3625 9.1853 2.4170 O 0 0 0 0 0 0 -5.5917 8.6357 3.4742 C 0 0 0 0 0 0 -4.4484 5.9133 -0.6631 N 0 0 0 0 0 0 -4.0005 5.3613 -1.8064 C 0 0 0 0 0 0 -4.2681 5.7754 -2.9309 O 0 0 0 0 0 0 -3.0667 4.1588 -1.6717 C 0 0 0 0 0 0 -3.2371 3.2359 -0.1101 S 0 0 0 0 0 0 -1.9592 1.9432 -0.3272 C 0 0 0 0 0 0 -1.2046 1.8435 -1.3851 N 0 0 0 0 0 0 -0.3060 0.8026 -1.3480 C 0 0 0 0 0 0 -0.1137 -0.1161 -0.3478 C 0 0 0 0 0 0 0.9192 -1.0738 -0.6385 C 0 0 0 0 0 0 1.4707 -0.8533 -1.8756 C 0 0 0 0 0 0 0.7678 0.5167 -2.6867 S 0 0 0 0 0 0 1.3198 -2.1504 0.2668 C 0 0 0 0 0 0 1.8961 -1.8618 1.5219 C 0 0 0 0 0 0 2.3001 -2.9069 2.3756 C 0 0 0 0 0 0 2.1374 -4.2470 1.9744 C 0 0 0 0 0 0 1.5716 -4.5405 0.7186 C 0 0 0 0 0 0 1.1671 -3.4941 -0.1336 C 0 0 0 0 0 0 -1.0009 0.0175 0.8466 C 0 0 0 0 0 0 -0.9569 -0.7445 1.8162 O 0 0 0 0 0 0 -1.8772 1.0551 0.7857 N 0 0 0 0 0 0 -2.7284 1.2182 1.8910 N 0 0 0 0 0 0 -7.9571 11.3365 -1.3203 H 0 0 0 0 0 0 -9.3071 10.2278 -0.9729 H 0 0 0 0 0 0 -9.1524 11.7449 -0.0957 H 0 0 0 0 0 0 -7.5076 9.1258 -1.9969 H 0 0 0 0 0 0 -6.0768 7.2509 -2.4926 H 0 0 0 0 0 0 -4.8047 7.0792 1.6242 H 0 0 0 0 0 0 -4.5227 8.7207 3.2747 H 0 0 0 0 0 0 -5.7995 9.1857 4.3920 H 0 0 0 0 0 0 -5.8472 7.5903 3.6523 H 0 0 0 0 0 0 -4.1011 5.4698 0.1733 H 0 0 0 0 0 0 -2.0397 4.5109 -1.7722 H 0 0 0 0 0 0 -3.2515 3.4794 -2.5047 H 0 0 0 0 0 0 2.2608 -1.4136 -2.3534 H 0 0 0 0 0 0 2.0209 -0.8355 1.8345 H 0 0 0 0 0 0 2.7318 -2.6790 3.3392 H 0 0 0 0 0 0 2.4451 -5.0486 2.6301 H 0 0 0 0 0 0 1.4460 -5.5679 0.4093 H 0 0 0 0 0 0 0.7325 -3.7228 -1.0957 H 0 0 0 0 0 0 -3.6534 0.8744 1.6432 H 0 0 0 0 0 0 -2.3687 0.6136 2.6316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03299480 > 20.6585 > 0.000105939 > 1 $$$$ ZINC03309558 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -9.4259 9.5281 1.3805 C 0 0 0 0 0 0 -8.1882 10.3805 1.5638 C 0 0 0 0 0 0 -7.1900 9.9967 2.4802 C 0 0 0 0 0 0 -6.0272 10.7748 2.6218 C 0 0 0 0 0 0 -5.8490 11.9389 1.8464 C 0 0 0 0 0 0 -6.8568 12.3364 0.9358 C 0 0 0 0 0 0 -8.0218 11.5526 0.8002 C 0 0 0 0 0 0 -6.6873 13.5710 0.0661 C 0 0 0 0 0 0 -4.7125 12.6500 1.9419 N 0 0 0 0 0 0 -3.4005 12.2646 1.7146 C 0 0 0 0 0 0 -2.9438 11.0176 1.8738 N 0 0 0 0 0 0 -1.6470 10.8758 1.4120 N 0 0 0 0 0 0 -1.1761 12.0164 0.8949 C 0 0 0 0 0 0 -2.2455 13.4026 1.0440 S 0 0 0 0 0 0 0.3141 12.1042 -0.0268 S 0 0 0 0 0 0 -0.1219 10.8668 -1.2962 C 0 0 0 0 0 0 -1.4359 11.1847 -2.0168 C 0 0 0 0 0 0 -1.4225 12.0285 -2.9083 O 0 0 0 0 0 0 -2.5270 10.5386 -1.5720 N 0 0 0 0 0 0 -3.8113 10.6681 -1.9476 C 0 0 0 0 0 0 -4.2320 11.4183 -2.8275 O 0 0 0 0 0 0 -4.8024 9.8123 -1.1504 C 0 0 1 0 0 0 -5.4149 10.4908 -0.5581 H 0 0 0 0 0 0 -5.7124 8.9557 -2.0514 C 0 0 0 0 0 0 -6.6642 8.2549 -1.2524 O 0 0 0 0 0 0 -6.1584 7.6987 -0.0986 C 0 0 0 0 0 0 -6.9512 6.7829 0.6193 C 0 0 0 0 0 0 -6.4655 6.2003 1.8063 C 0 0 0 0 0 0 -5.1819 6.5336 2.2808 C 0 0 0 0 0 0 -4.3853 7.4525 1.5707 C 0 0 0 0 0 0 -4.8699 8.0434 0.3887 C 0 0 0 0 0 0 -4.0770 8.9490 -0.2735 O 0 0 0 0 0 0 -9.3674 8.9854 0.4366 H 0 0 0 0 0 0 -9.5294 8.8009 2.1862 H 0 0 0 0 0 0 -10.3216 10.1496 1.3673 H 0 0 0 0 0 0 -7.2982 9.0945 3.0643 H 0 0 0 0 0 0 -5.2621 10.4574 3.3154 H 0 0 0 0 0 0 -8.7875 11.8395 0.0939 H 0 0 0 0 0 0 -5.7937 13.4798 -0.5528 H 0 0 0 0 0 0 -7.5393 13.7089 -0.5999 H 0 0 0 0 0 0 -6.5970 14.4643 0.6840 H 0 0 0 0 0 0 -4.8615 13.6218 1.7221 H 0 0 0 0 0 0 -0.1667 9.8785 -0.8376 H 0 0 0 0 0 0 0.6802 10.8320 -2.0338 H 0 0 0 0 0 0 -2.4163 9.8845 -0.8071 H 0 0 0 0 0 0 -5.1256 8.2419 -2.6313 H 0 0 0 0 0 0 -6.2536 9.5811 -2.7622 H 0 0 0 0 0 0 -7.9349 6.5280 0.2544 H 0 0 0 0 0 0 -7.0782 5.4973 2.3518 H 0 0 0 0 0 0 -4.8085 6.0889 3.1919 H 0 0 0 0 0 0 -3.4065 7.7210 1.9408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 M END > ZINC03309558 > 22_R_32_20_24_23 > -40.3028 > 9.70633e-05 > 1 > 22_R_32_20_24_23 $$$$ ZINC03309560 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.2036 3.9515 -0.0904 C 0 0 0 0 0 0 -4.6670 2.5362 -0.0397 C 0 0 0 0 0 0 -5.5119 1.4720 0.3290 C 0 0 0 0 0 0 -5.0108 0.1590 0.3720 C 0 0 0 0 0 0 -3.6663 -0.1098 0.0388 C 0 0 0 0 0 0 -2.8140 0.9596 -0.3267 C 0 0 0 0 0 0 -3.3208 2.2764 -0.3658 C 0 0 0 0 0 0 -1.3589 0.7143 -0.6885 C 0 0 0 0 0 0 -3.1849 -1.3662 0.0940 N 0 0 0 0 0 0 -3.7136 -2.6107 -0.2212 C 0 0 0 0 0 0 -4.9424 -2.8139 -0.7086 N 0 0 0 0 0 0 -5.2157 -4.1585 -0.8915 N 0 0 0 0 0 0 -4.1958 -4.9354 -0.5058 C 0 0 0 0 0 0 -2.7715 -4.0676 0.0482 S 0 0 0 0 0 0 -4.2603 -6.6924 -0.4907 S 0 0 0 0 0 0 -5.9453 -6.9056 0.1723 C 0 0 0 0 0 0 -6.1105 -6.3322 1.5811 C 0 0 0 0 0 0 -5.7671 -7.0223 2.5367 O 0 0 0 0 0 0 -6.5963 -5.0829 1.6556 N 0 0 0 0 0 0 -6.8251 -4.3159 2.7346 C 0 0 0 0 0 0 -6.6710 -4.6565 3.9067 O 0 0 0 0 0 0 -7.2942 -2.8906 2.4163 C 0 0 2 0 0 0 -6.4554 -2.2201 2.6109 H 0 0 0 0 0 0 -8.5092 -2.4593 3.2614 C 0 0 0 0 0 0 -8.8366 -1.1015 2.9721 O 0 0 0 0 0 0 -8.8323 -0.7773 1.6343 C 0 0 0 0 0 0 -9.4071 0.4417 1.2266 C 0 0 0 0 0 0 -9.4162 0.8023 -0.1351 C 0 0 0 0 0 0 -8.8465 -0.0566 -1.0951 C 0 0 0 0 0 0 -8.2644 -1.2742 -0.6933 C 0 0 0 0 0 0 -8.2450 -1.6344 0.6673 C 0 0 0 0 0 0 -7.6440 -2.8150 1.0324 O 0 0 0 0 0 0 -5.5284 4.1939 -1.1025 H 0 0 0 0 0 0 -6.0542 4.0715 0.5812 H 0 0 0 0 0 0 -4.4373 4.6679 0.2068 H 0 0 0 0 0 0 -6.5470 1.6516 0.5811 H 0 0 0 0 0 0 -5.6730 -0.6398 0.6661 H 0 0 0 0 0 0 -2.6749 3.0945 -0.6497 H 0 0 0 0 0 0 -1.2858 -0.0203 -1.4909 H 0 0 0 0 0 0 -0.8741 1.6292 -1.0296 H 0 0 0 0 0 0 -0.8095 0.3451 0.1773 H 0 0 0 0 0 0 -2.1908 -1.3925 0.2520 H 0 0 0 0 0 0 -6.6731 -6.4682 -0.5117 H 0 0 0 0 0 0 -6.1624 -7.9734 0.2100 H 0 0 0 0 0 0 -6.7990 -4.6023 0.7873 H 0 0 0 0 0 0 -9.3716 -3.0963 3.0588 H 0 0 0 0 0 0 -8.2917 -2.5412 4.3270 H 0 0 0 0 0 0 -9.8458 1.0985 1.9632 H 0 0 0 0 0 0 -9.8605 1.7379 -0.4426 H 0 0 0 0 0 0 -8.8484 0.2201 -2.1395 H 0 0 0 0 0 0 -7.8104 -1.9251 -1.4268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 M END > ZINC03309560 > 22_S_32_20_24_23 > -38.3627 > 7.0362e-05 > 1 > 22_S_32_20_24_23 $$$$ ZINC03309620 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -10.2012 8.1015 0.1766 C 0 0 0 0 0 0 -10.8109 6.7108 0.0768 C 0 0 1 0 0 0 -12.0590 6.4726 -0.7513 C 0 0 0 0 0 0 -10.7398 5.9046 -1.2137 C 0 0 0 0 0 0 -9.9839 6.6076 -2.6299 Cl 0 0 0 0 0 0 -10.5205 4.1607 -1.1869 Cl 0 0 0 0 0 0 -10.7141 5.9771 1.3898 C 0 0 0 0 0 0 -11.6625 5.8822 2.1666 O 0 0 0 0 0 0 -9.4954 5.4647 1.5902 O 0 0 0 0 0 0 -9.2203 4.7186 2.7720 C 0 0 0 0 0 0 -7.9789 3.8549 2.5418 C 0 0 0 0 0 0 -7.2241 3.6199 3.4828 O 0 0 0 0 0 0 -7.8064 3.4026 1.2862 N 0 0 0 0 0 0 -6.7784 2.5907 0.7376 C 0 0 0 0 0 0 -6.6908 2.5296 -0.6690 C 0 0 0 0 0 0 -5.7066 1.7376 -1.2910 C 0 0 0 0 0 0 -4.7893 0.9942 -0.5185 C 0 0 0 0 0 0 -4.8938 1.0325 0.8915 C 0 0 0 0 0 0 -5.8776 1.8247 1.5152 C 0 0 0 0 0 0 -3.7533 0.1452 -1.2006 C 0 0 0 0 0 0 -3.9861 -0.3524 -2.3007 O 0 0 0 0 0 0 -2.5842 0.0674 -0.5474 N 0 0 0 0 0 0 -1.3963 -0.6482 -0.8494 C 0 0 0 0 0 0 -1.2263 -1.4713 -1.9890 C 0 0 0 0 0 0 -0.0082 -2.1423 -2.2009 C 0 0 0 0 0 0 1.0443 -1.9980 -1.2798 C 0 0 0 0 0 0 0.8802 -1.1831 -0.1441 C 0 0 0 0 0 0 -0.3421 -0.5017 0.0809 C 0 0 0 0 0 0 -0.5807 0.3119 1.1718 O 0 0 0 0 0 0 0.4629 0.4886 2.1190 C 0 0 0 0 0 0 -9.1127 8.0354 0.1758 H 0 0 0 0 0 0 -10.5082 8.7204 -0.6666 H 0 0 0 0 0 0 -10.5192 8.6000 1.0936 H 0 0 0 0 0 0 -12.8004 5.7760 -0.3631 H 0 0 0 0 0 0 -12.4653 7.3189 -1.3009 H 0 0 0 0 0 0 -10.0458 4.0552 3.0378 H 0 0 0 0 0 0 -9.0539 5.3971 3.6101 H 0 0 0 0 0 0 -8.4913 3.7495 0.6319 H 0 0 0 0 0 0 -7.3765 3.0902 -1.2881 H 0 0 0 0 0 0 -5.6531 1.6993 -2.3705 H 0 0 0 0 0 0 -4.2318 0.4453 1.5115 H 0 0 0 0 0 0 -5.9276 1.8169 2.5937 H 0 0 0 0 0 0 -2.5312 0.5971 0.3090 H 0 0 0 0 0 0 -2.0118 -1.6066 -2.7163 H 0 0 0 0 0 0 0.1158 -2.7684 -3.0728 H 0 0 0 0 0 0 1.9791 -2.5143 -1.4443 H 0 0 0 0 0 0 1.7100 -1.0987 0.5402 H 0 0 0 0 0 0 0.7423 -0.4570 2.5857 H 0 0 0 0 0 0 1.3438 0.9418 1.6623 H 0 0 0 0 0 0 0.1219 1.1571 2.9095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 4 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03309620 > 2_S_4_7_3_1 > 4.17738 > 0.000114648 > 1 > 2_S_4_7_3_1 $$$$ ZINC03314256 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.7568 7.2638 -9.7122 C 0 0 0 0 0 0 -3.9096 6.4197 -9.2039 C 0 0 0 0 0 0 -3.6991 5.4784 -8.1741 C 0 0 0 0 0 0 -4.7617 4.6812 -7.6962 C 0 0 0 0 0 0 -6.0523 4.8491 -8.2535 C 0 0 0 0 0 0 -6.2638 5.7879 -9.2809 C 0 0 0 0 0 0 -5.1980 6.5714 -9.7583 C 0 0 0 0 0 0 -5.5343 7.9115 -11.2335 Br 0 0 0 0 0 0 -4.4651 3.7685 -6.6479 N 0 0 0 0 0 0 -5.1713 2.7224 -6.1836 C 0 0 0 0 0 0 -6.2579 2.3637 -6.6289 O 0 0 0 0 0 0 -4.5504 1.9357 -5.0286 C 0 0 0 0 0 0 -2.8713 2.4721 -4.5440 S 0 0 0 0 0 0 -2.5899 1.3207 -3.2383 C 0 0 0 0 0 0 -3.4439 0.3852 -2.8114 N 0 0 0 0 0 0 -2.8034 -0.2772 -1.7683 N 0 0 0 0 0 0 -1.6090 0.3102 -1.6326 C 0 0 0 0 0 0 -1.4496 1.2904 -2.5360 N 0 0 0 0 0 0 -0.3294 2.1330 -2.7136 N 0 0 0 0 0 0 -0.5829 -0.0794 -0.6092 C 0 0 0 0 0 0 -0.1789 1.0543 0.3311 C 0 0 0 0 0 0 1.1239 1.5882 0.2124 C 0 0 0 0 0 0 1.5476 2.6425 1.0402 C 0 0 0 0 0 0 0.6717 3.1743 2.0016 C 0 0 0 0 0 0 -0.6284 2.6499 2.1413 C 0 0 0 0 0 0 -1.0647 1.5825 1.3102 C 0 0 0 0 0 0 -2.3760 1.0780 1.4878 C 0 0 0 0 0 0 -3.2329 1.6267 2.4607 C 0 0 0 0 0 0 -2.7922 2.6853 3.2743 C 0 0 0 0 0 0 -1.4909 3.1948 3.1151 C 0 0 0 0 0 0 -2.6008 7.0874 -10.7770 H 0 0 0 0 0 0 -2.9728 8.3231 -9.5697 H 0 0 0 0 0 0 -1.8276 7.0338 -9.1909 H 0 0 0 0 0 0 -2.7102 5.3663 -7.7540 H 0 0 0 0 0 0 -6.8992 4.2759 -7.9077 H 0 0 0 0 0 0 -7.2494 5.9103 -9.7046 H 0 0 0 0 0 0 -3.5687 3.8782 -6.1964 H 0 0 0 0 0 0 -4.5220 0.8826 -5.3113 H 0 0 0 0 0 0 -5.2157 2.0155 -4.1681 H 0 0 0 0 0 0 -0.5793 2.7972 -3.4339 H 0 0 0 0 0 0 -0.2153 2.6522 -1.8530 H 0 0 0 0 0 0 -0.9618 -0.9161 -0.0215 H 0 0 0 0 0 0 0.2914 -0.4598 -1.1373 H 0 0 0 0 0 0 1.8097 1.1940 -0.5242 H 0 0 0 0 0 0 2.5458 3.0438 0.9390 H 0 0 0 0 0 0 1.0043 3.9840 2.6349 H 0 0 0 0 0 0 -2.7556 0.2649 0.8885 H 0 0 0 0 0 0 -4.2316 1.2318 2.5814 H 0 0 0 0 0 0 -3.4508 3.1048 4.0210 H 0 0 0 0 0 0 -1.1584 4.0063 3.7460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03314256 > 13.2469 > 6.97018e-05 > 1 $$$$ ZINC03324818 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.0224 3.2885 -4.0102 C 0 0 0 0 0 0 -3.3318 2.5731 -2.6913 C 0 0 0 0 0 0 -2.0913 1.9488 -2.0819 C 0 0 0 0 0 0 -1.3746 2.6305 -1.0771 C 0 0 0 0 0 0 -0.2205 2.0513 -0.5150 C 0 0 0 0 0 0 0.2481 0.7910 -0.9395 C 0 0 0 0 0 0 -0.4904 0.1186 -1.9578 C 0 0 0 0 0 0 -1.6459 0.6873 -2.5245 C 0 0 0 0 0 0 0.2736 -1.4273 -2.3206 S 0 0 0 0 0 0 1.5099 -1.0427 -1.1197 C 0 0 0 0 0 0 1.3650 0.1143 -0.4616 N 0 0 0 0 0 0 2.5502 -1.9640 -0.8482 N 0 0 0 0 0 0 3.7218 -1.7612 -0.2239 C 0 0 0 0 0 0 4.1774 -0.6710 0.1107 O 0 0 0 0 0 0 4.5515 -3.0001 -0.0504 C 0 0 0 0 0 0 3.9623 -4.2289 0.3261 C 0 0 0 0 0 0 4.7645 -5.3711 0.5183 C 0 0 0 0 0 0 6.1618 -5.3052 0.3442 C 0 0 0 0 0 0 6.7563 -4.0747 -0.0284 C 0 0 0 0 0 0 5.9521 -2.9313 -0.2153 C 0 0 0 0 0 0 8.5345 -3.9042 -0.2612 S 0 0 0 0 0 0 8.9427 -4.8738 -1.2868 O 0 0 0 0 0 0 8.8656 -2.4801 -0.4161 O 0 0 0 0 0 0 9.2185 -4.4522 1.2310 N 0 0 1 0 0 0 9.2884 -3.6799 2.4853 C 0 0 0 0 0 0 7.9517 -2.9792 2.7938 C 0 0 0 0 0 0 9.6027 -4.6775 3.6134 C 0 0 0 0 0 0 10.4298 -2.6518 2.3863 C 0 0 0 0 0 0 7.0837 -6.7430 0.6168 Cl 0 0 0 0 0 0 -2.2946 4.0869 -3.8622 H 0 0 0 0 0 0 -2.6139 2.5981 -4.7486 H 0 0 0 0 0 0 -3.9233 3.7336 -4.4331 H 0 0 0 0 0 0 -4.0815 1.7976 -2.8547 H 0 0 0 0 0 0 -3.7725 3.2763 -1.9830 H 0 0 0 0 0 0 -1.7053 3.6013 -0.7353 H 0 0 0 0 0 0 0.3301 2.5723 0.2530 H 0 0 0 0 0 0 -2.1812 0.1559 -3.2972 H 0 0 0 0 0 0 2.4071 -2.8951 -1.1999 H 0 0 0 0 0 0 2.8966 -4.3016 0.4931 H 0 0 0 0 0 0 4.3088 -6.3059 0.8122 H 0 0 0 0 0 0 6.4176 -1.9927 -0.4848 H 0 0 0 0 0 0 9.1383 -5.4635 1.3316 H 0 0 0 0 0 0 7.1219 -3.6849 2.8383 H 0 0 0 0 0 0 7.9923 -2.4700 3.7575 H 0 0 0 0 0 0 7.7111 -2.2171 2.0518 H 0 0 0 0 0 0 10.5451 -5.1981 3.4359 H 0 0 0 0 0 0 9.6904 -4.1721 4.5762 H 0 0 0 0 0 0 8.8219 -5.4326 3.7136 H 0 0 0 0 0 0 10.2345 -1.8946 1.6272 H 0 0 0 0 0 0 10.5728 -2.1251 3.3303 H 0 0 0 0 0 0 11.3764 -3.1295 2.1309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03324818 > -7.1912 > 0.000125028 > 1 > 24_R_21_25_42 $$$$ ZINC03343160 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.8387 -3.8879 -2.2258 C 0 0 0 0 0 0 9.3439 -3.2378 -1.0675 O 0 0 0 0 0 0 8.4464 -2.5823 -0.2493 C 0 0 0 0 0 0 7.0441 -2.5867 -0.4505 C 0 0 0 0 0 0 6.1820 -1.8947 0.4269 C 0 0 0 0 0 0 6.7298 -1.2087 1.5341 C 0 0 0 0 0 0 8.1212 -1.1994 1.7425 C 0 0 0 0 0 0 8.9799 -1.8905 0.8600 C 0 0 0 0 0 0 10.3452 -1.8874 1.0288 O 0 0 0 0 0 0 10.8385 -2.3032 2.3058 C 0 0 0 0 0 0 10.9995 -3.8283 2.3633 C 0 0 0 0 0 0 11.3069 -4.3566 3.4301 O 0 0 0 0 0 0 10.8098 -4.4924 1.2101 N 0 0 0 0 0 0 10.9016 -5.8821 0.9352 C 0 0 0 0 0 0 11.0524 -6.2643 -0.4149 C 0 0 0 0 0 0 11.1301 -7.6255 -0.7679 C 0 0 0 0 0 0 11.0508 -8.6168 0.2267 C 0 0 0 0 0 0 10.8908 -8.2468 1.5741 C 0 0 0 0 0 0 10.8128 -6.8861 1.9303 C 0 0 0 0 0 0 11.1247 -9.9243 -0.1138 F 0 0 0 0 0 0 4.6993 -1.9336 0.1916 C 0 0 0 0 0 0 4.1798 -2.9195 -0.3266 O 0 0 0 0 0 0 4.0545 -0.7958 0.5000 N 0 0 0 0 0 0 2.6659 -0.4989 0.4259 C 0 0 0 0 0 0 2.2941 0.8624 0.4465 C 0 0 0 0 0 0 0.9375 1.2336 0.3892 C 0 0 0 0 0 0 -0.0656 0.2503 0.3176 C 0 0 0 0 0 0 0.2943 -1.1218 0.3319 C 0 0 0 0 0 0 1.6534 -1.4885 0.3761 C 0 0 0 0 0 0 -0.6622 -2.1113 0.2980 O 0 0 0 0 0 0 -1.9795 -1.6694 0.6058 C 0 0 0 0 0 0 -2.2804 -0.3767 -0.1682 C 0 0 0 0 0 0 -1.3816 0.6459 0.2475 O 0 0 0 0 0 0 8.1718 -4.7096 -1.9605 H 0 0 0 0 0 0 8.3129 -3.1909 -2.8800 H 0 0 0 0 0 0 9.6673 -4.3080 -2.7955 H 0 0 0 0 0 0 6.5982 -3.1200 -1.2773 H 0 0 0 0 0 0 6.0923 -0.6938 2.2385 H 0 0 0 0 0 0 8.5236 -0.6510 2.5811 H 0 0 0 0 0 0 11.8213 -1.8548 2.4516 H 0 0 0 0 0 0 10.2222 -1.9720 3.1410 H 0 0 0 0 0 0 10.5832 -3.8880 0.4274 H 0 0 0 0 0 0 11.1186 -5.5151 -1.1897 H 0 0 0 0 0 0 11.2515 -7.9145 -1.8011 H 0 0 0 0 0 0 10.8250 -9.0100 2.3350 H 0 0 0 0 0 0 10.6764 -6.6375 2.9720 H 0 0 0 0 0 0 4.6565 -0.0410 0.7841 H 0 0 0 0 0 0 3.0442 1.6381 0.4950 H 0 0 0 0 0 0 0.6612 2.2776 0.3916 H 0 0 0 0 0 0 1.8919 -2.5414 0.3859 H 0 0 0 0 0 0 -2.6873 -2.4513 0.3306 H 0 0 0 0 0 0 -2.0752 -1.5097 1.6808 H 0 0 0 0 0 0 -2.1876 -0.5377 -1.2433 H 0 0 0 0 0 0 -3.3021 -0.0481 0.0227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03343160 > 17.0335 > 7.73503e-05 > 1 $$$$ ZINC03352457 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.9224 10.5847 0.2159 C 0 0 0 0 0 0 1.5310 10.0433 0.1377 C 0 0 0 0 0 0 1.0858 8.7540 0.1010 C 0 0 0 0 0 0 -0.3369 8.7679 0.0212 C 0 0 0 0 0 0 -0.7328 10.0860 0.0155 C 0 0 0 0 0 0 0.4176 10.8676 0.0838 N 0 0 0 0 0 0 0.4620 12.2769 0.0952 C 0 0 0 0 0 0 0.5384 12.9687 1.3184 C 0 0 0 0 0 0 0.5836 14.3767 1.3303 C 0 0 0 0 0 0 0.5523 15.1077 0.1149 C 0 0 0 0 0 0 0.4747 14.3982 -1.1019 C 0 0 0 0 0 0 0.4296 12.9908 -1.1170 C 0 0 0 0 0 0 0.5922 16.4829 0.0242 O 0 0 0 0 0 0 0.6708 17.2602 1.1379 C 0 0 0 0 0 0 -0.4044 17.0862 1.9463 F 0 0 0 0 0 0 1.8041 17.0130 1.8412 F 0 0 0 0 0 0 -2.1047 10.6985 -0.0489 C 0 0 0 0 0 0 -1.2769 7.6170 -0.0477 C 0 0 0 0 0 0 -2.4994 7.7496 -0.1291 O 0 0 0 0 0 0 -0.6293 6.2321 -0.0118 C 0 0 0 0 0 0 -1.8312 4.8641 -0.1040 S 0 0 0 0 0 0 -0.6915 3.5265 -0.0385 C 0 0 0 0 0 0 0.6335 3.6253 0.0876 N 0 0 0 0 0 0 1.1133 2.3205 0.1093 N 0 0 0 0 0 0 0.0506 1.5119 -0.0152 C 0 0 0 0 0 0 -1.0748 2.2445 -0.1002 N 0 0 0 0 0 0 -2.4063 1.7791 -0.1891 N 0 0 0 0 0 0 0.1548 0.0549 -0.0252 C 0 0 0 0 0 0 1.1061 -0.5948 0.7851 C 0 0 0 0 0 0 1.1809 -1.9996 0.7593 C 0 0 0 0 0 0 0.3036 -2.7034 -0.0827 C 0 0 0 0 0 0 -0.6060 -2.0945 -0.8667 N 0 0 0 0 0 0 -0.6731 -0.7468 -0.8371 C 0 0 0 0 0 0 3.1360 11.2356 -0.6322 H 0 0 0 0 0 0 3.0657 11.1601 1.1307 H 0 0 0 0 0 0 3.6557 9.7782 0.2104 H 0 0 0 0 0 0 1.7258 7.8834 0.1264 H 0 0 0 0 0 0 0.5610 12.4162 2.2464 H 0 0 0 0 0 0 0.6416 14.8737 2.2867 H 0 0 0 0 0 0 0.4494 14.9424 -2.0344 H 0 0 0 0 0 0 0.3697 12.4567 -2.0540 H 0 0 0 0 0 0 0.6909 18.3056 0.8333 H 0 0 0 0 0 0 -2.7349 10.3122 0.7525 H 0 0 0 0 0 0 -2.0944 11.7834 0.0458 H 0 0 0 0 0 0 -2.5880 10.4549 -0.9951 H 0 0 0 0 0 0 -0.0527 6.1414 0.9086 H 0 0 0 0 0 0 0.0686 6.1518 -0.8449 H 0 0 0 0 0 0 -2.7396 1.6630 0.7575 H 0 0 0 0 0 0 -2.9456 2.5319 -0.5971 H 0 0 0 0 0 0 1.7687 -0.0258 1.4214 H 0 0 0 0 0 0 1.8982 -2.5283 1.3695 H 0 0 0 0 0 0 0.3339 -3.7821 -0.1288 H 0 0 0 0 0 0 -1.4045 -0.3046 -1.4966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 M END > ZINC03352457 > -3.46096 > 0.000103405 > 1 $$$$ ZINC03352956 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.1925 3.4869 1.5532 C 0 0 0 0 0 0 -2.4733 3.7982 0.2213 C 0 0 1 0 0 0 -3.4066 3.6878 -0.9927 C 0 0 0 0 0 0 -3.8995 2.6446 -1.4193 O 0 0 0 0 0 0 -3.5762 4.8995 -1.5235 N 0 0 0 0 0 0 -2.8541 5.8191 -0.8800 C 0 0 0 0 0 0 -2.7292 7.0011 -1.1852 O 0 0 0 0 0 0 -2.2655 5.2390 0.1656 N 0 0 0 0 0 0 -4.3259 5.1568 -2.7532 C 0 0 0 0 0 0 -5.7912 5.4638 -2.4338 C 0 0 0 0 0 0 -6.1498 5.7037 -1.2817 O 0 0 0 0 0 0 -6.6432 5.4576 -3.4635 N 0 0 0 0 0 0 -8.0695 5.7262 -3.3281 C 0 0 0 0 0 0 -8.7961 5.5390 -4.6673 C 0 0 0 0 0 0 -10.2826 5.8145 -4.5513 C 0 0 0 0 0 0 -11.1677 4.7846 -4.1738 C 0 0 0 0 0 0 -12.5485 5.0395 -4.0610 C 0 0 0 0 0 0 -13.0635 6.3332 -4.3251 C 0 0 0 0 0 0 -12.1697 7.3554 -4.7006 C 0 0 0 0 0 0 -10.7891 7.1032 -4.8134 C 0 0 0 0 0 0 -14.3964 6.6711 -4.2397 O 0 0 0 0 0 0 -15.3182 5.6648 -3.8479 C 0 0 0 0 0 0 -1.1652 2.9908 -0.0069 C 0 0 0 0 0 0 0.0503 3.6882 -0.2528 C 0 0 0 0 0 0 1.2614 3.0072 -0.4743 C 0 0 0 0 0 0 1.2918 1.6055 -0.4551 C 0 0 0 0 0 0 0.1086 0.8915 -0.2124 C 0 0 0 0 0 0 -1.1104 1.5623 0.0114 C 0 0 0 0 0 0 -2.4803 0.5515 0.3079 Cl 0 0 0 0 0 0 2.7740 0.7669 -0.7268 Cl 0 0 0 0 0 0 -2.5197 3.6040 2.4025 H 0 0 0 0 0 0 -4.0388 4.1581 1.7094 H 0 0 0 0 0 0 -3.6058 2.4825 1.5946 H 0 0 0 0 0 0 -1.6900 5.7461 0.8169 H 0 0 0 0 0 0 -3.8986 6.0013 -3.2962 H 0 0 0 0 0 0 -4.2691 4.2949 -3.4200 H 0 0 0 0 0 0 -6.2841 5.2475 -4.3812 H 0 0 0 0 0 0 -8.4949 5.0590 -2.5755 H 0 0 0 0 0 0 -8.2105 6.7446 -2.9610 H 0 0 0 0 0 0 -8.3719 6.2012 -5.4234 H 0 0 0 0 0 0 -8.6553 4.5211 -5.0339 H 0 0 0 0 0 0 -10.7923 3.7931 -3.9655 H 0 0 0 0 0 0 -13.1920 4.2243 -3.7688 H 0 0 0 0 0 0 -12.5514 8.3455 -4.9023 H 0 0 0 0 0 0 -10.1247 7.9056 -5.0994 H 0 0 0 0 0 0 -15.3284 4.8358 -4.5567 H 0 0 0 0 0 0 -15.0940 5.2856 -2.8499 H 0 0 0 0 0 0 -16.3224 6.0876 -3.8214 H 0 0 0 0 0 0 0.0902 4.7661 -0.2851 H 0 0 0 0 0 0 2.1704 3.5609 -0.6614 H 0 0 0 0 0 0 0.1342 -0.1881 -0.1963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 M END > ZINC03352956 > 2_R_8_3_23_1 > -38.5374 > 7.40355e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC03361561 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -4.6354 3.0399 1.4905 C 0 0 0 0 0 0 -3.8494 3.0573 0.1922 C 0 0 0 0 0 0 -2.8313 4.0169 0.0083 C 0 0 0 0 0 0 -2.0978 4.0551 -1.1925 C 0 0 0 0 0 0 -2.3836 3.1367 -2.2194 C 0 0 0 0 0 0 -3.3964 2.1757 -2.0405 C 0 0 0 0 0 0 -4.1230 2.1164 -0.8308 C 0 0 0 0 0 0 -5.1315 1.1623 -0.6731 N 0 0 0 0 0 0 -4.8797 -0.0816 -0.3902 C 0 0 0 0 0 0 -3.6562 -0.7375 -0.1209 N 0 0 0 0 0 0 -3.7658 -2.1223 0.0280 C 0 0 0 0 0 0 -5.0228 -2.5697 0.0188 C 0 0 0 0 0 0 -6.2077 -1.3236 -0.2674 S 0 0 0 0 0 0 -2.6151 -3.0095 0.3065 C 0 0 0 0 0 0 -1.4829 -2.9976 -0.5383 C 0 0 0 0 0 0 -0.3941 -3.8533 -0.2807 C 0 0 0 0 0 0 -0.4279 -4.7227 0.8248 C 0 0 0 0 0 0 -1.5683 -4.7494 1.6589 C 0 0 0 0 0 0 -2.6637 -3.9018 1.3999 C 0 0 0 0 0 0 -1.6031 -5.6620 2.7334 N 0 0 0 0 0 0 -0.5279 -6.3568 3.1167 C 0 0 0 0 0 0 -0.5852 -7.1878 4.0180 O 0 0 0 0 0 0 0.8026 -6.0402 2.4069 C 0 0 0 0 0 0 0.6263 -5.5759 1.0582 O 0 0 0 0 0 0 -2.4705 -0.1275 -0.0170 N 0 0 0 0 0 0 -2.0483 0.1812 1.1613 C 0 0 0 0 0 0 -0.7845 0.8978 1.3767 C 0 0 0 0 0 0 -0.0256 1.4049 0.2966 C 0 0 0 0 0 0 1.1786 2.0957 0.5347 C 0 0 0 0 0 0 1.6354 2.2844 1.8530 C 0 0 0 0 0 0 0.8833 1.7831 2.9335 C 0 0 0 0 0 0 -0.3211 1.0946 2.6951 C 0 0 0 0 0 0 1.3123 1.9598 4.2157 O 0 0 0 0 0 0 -4.4923 2.0899 2.0048 H 0 0 0 0 0 0 -4.3237 3.8412 2.1602 H 0 0 0 0 0 0 -5.6992 3.1622 1.2855 H 0 0 0 0 0 0 -2.6093 4.7311 0.7874 H 0 0 0 0 0 0 -1.3209 4.7932 -1.3272 H 0 0 0 0 0 0 -1.8291 3.1684 -3.1454 H 0 0 0 0 0 0 -3.6121 1.4732 -2.8318 H 0 0 0 0 0 0 -5.3329 -3.5946 0.1553 H 0 0 0 0 0 0 -1.4484 -2.3272 -1.3856 H 0 0 0 0 0 0 0.4692 -3.8419 -0.9298 H 0 0 0 0 0 0 -3.5335 -3.9241 2.0399 H 0 0 0 0 0 0 -2.4650 -5.8169 3.2295 H 0 0 0 0 0 0 1.4268 -6.9339 2.3935 H 0 0 0 0 0 0 1.3372 -5.2828 2.9808 H 0 0 0 0 0 0 -2.6410 -0.0855 2.0379 H 0 0 0 0 0 0 -0.3718 1.2781 -0.7200 H 0 0 0 0 0 0 1.7485 2.4835 -0.2968 H 0 0 0 0 0 0 2.5604 2.8162 2.0213 H 0 0 0 0 0 0 -0.8877 0.7182 3.5345 H 0 0 0 0 0 0 2.1256 2.4356 4.2849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03361561 > 39.0311 > 7.59085e-05 > 1 $$$$ ZINC03364192 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.0994 3.0851 2.5830 C 0 0 0 0 0 0 0.6933 4.4789 2.3042 C 0 0 0 0 0 0 1.3639 5.0028 3.5858 C 0 0 0 0 0 0 -0.4094 5.4621 1.8717 C 0 0 0 0 0 0 1.7344 4.4254 1.2614 N 0 0 2 0 0 0 1.6246 3.5703 -0.2393 S 0 0 0 0 0 0 2.7495 4.0324 -1.0639 O 0 0 0 0 0 0 0.2451 3.6960 -0.7322 O 0 0 0 0 0 0 1.9402 1.8519 0.1996 C 0 0 0 0 0 0 0.9720 0.8903 -0.1568 C 0 0 0 0 0 0 1.1593 -0.4730 0.1593 C 0 0 0 0 0 0 2.3248 -0.8634 0.8583 C 0 0 0 0 0 0 3.2913 0.0963 1.2187 C 0 0 0 0 0 0 3.1090 1.4559 0.8949 C 0 0 0 0 0 0 4.3287 2.5795 1.3871 Cl 0 0 0 0 0 0 0.0992 -1.4714 -0.2052 C 0 0 0 0 0 0 -1.0842 -1.1448 -0.1868 O 0 0 0 0 0 0 0.5694 -2.6657 -0.5951 N 0 0 0 0 0 0 -0.1162 -3.8470 -0.9843 C 0 0 0 0 0 0 -1.5247 -3.9835 -1.0061 C 0 0 0 0 0 0 -2.0783 -5.2070 -1.4101 C 0 0 0 0 0 0 -1.2870 -6.3226 -1.7997 C 0 0 0 0 0 0 0.1159 -6.1614 -1.7671 C 0 0 0 0 0 0 0.7072 -4.9349 -1.3624 C 0 0 0 0 0 0 2.0719 -4.7245 -1.3075 O 0 0 0 0 0 0 2.9322 -5.7768 -1.7216 C 0 0 0 0 0 0 -2.2266 -7.3809 -2.1418 C 0 0 0 0 0 0 -2.1575 -8.7189 -2.5951 C 0 0 0 0 0 0 -3.3341 -9.4643 -2.8278 C 0 0 0 0 0 0 -4.6041 -8.8879 -2.6122 C 0 0 0 0 0 0 -4.7054 -7.5579 -2.1610 C 0 0 0 0 0 0 -3.5250 -6.8318 -1.9349 C 0 0 0 0 0 0 -3.4176 -5.5283 -1.4958 O 0 0 0 0 0 0 0.8671 2.3632 2.8622 H 0 0 0 0 0 0 -0.6180 3.1247 3.4036 H 0 0 0 0 0 0 -0.4396 2.6925 1.7201 H 0 0 0 0 0 0 1.7992 5.9917 3.4338 H 0 0 0 0 0 0 0.6453 5.0893 4.4021 H 0 0 0 0 0 0 2.1609 4.3395 3.9243 H 0 0 0 0 0 0 -0.9454 5.1140 0.9889 H 0 0 0 0 0 0 -1.1507 5.5991 2.6596 H 0 0 0 0 0 0 0.0019 6.4439 1.6343 H 0 0 0 0 0 0 2.6983 4.4867 1.5876 H 0 0 0 0 0 0 0.0769 1.2052 -0.6760 H 0 0 0 0 0 0 2.4800 -1.8959 1.1395 H 0 0 0 0 0 0 4.1778 -0.2086 1.7562 H 0 0 0 0 0 0 1.5734 -2.7532 -0.6283 H 0 0 0 0 0 0 -2.1936 -3.1853 -0.7248 H 0 0 0 0 0 0 0.7162 -7.0076 -2.0606 H 0 0 0 0 0 0 2.8166 -6.6587 -1.0900 H 0 0 0 0 0 0 2.7557 -6.0509 -2.7627 H 0 0 0 0 0 0 3.9682 -5.4482 -1.6400 H 0 0 0 0 0 0 -1.1931 -9.1739 -2.7651 H 0 0 0 0 0 0 -3.2617 -10.4853 -3.1744 H 0 0 0 0 0 0 -5.4991 -9.4656 -2.7932 H 0 0 0 0 0 0 -5.6690 -7.1005 -1.9910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 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 44 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 33 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 M END > ZINC03364192 > 4.25005 > 9.46263e-05 > 1 > 5_R_6_2_43 $$$$ ZINC03368839 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.4258 -1.4043 -6.1776 C 0 0 0 0 0 0 8.1415 -0.1022 -5.9755 C 0 0 0 0 0 0 9.1111 0.9758 -6.3006 C 0 0 0 0 0 0 9.9149 0.8404 -7.4567 C 0 0 0 0 0 0 10.8597 1.8212 -7.8059 C 0 0 0 0 0 0 11.0165 2.9568 -6.9957 C 0 0 0 0 0 0 10.2290 3.1086 -5.8406 C 0 0 0 0 0 0 9.2715 2.1271 -5.4750 C 0 0 0 0 0 0 8.4752 2.2303 -4.3479 O 0 0 0 0 0 0 8.6059 3.2554 -3.4634 C 0 0 0 0 0 0 9.8522 3.3013 -2.9300 F 0 0 0 0 0 0 8.3209 4.4496 -4.0402 F 0 0 0 0 0 0 6.9214 0.3417 -5.4907 N 0 0 0 0 0 0 5.9956 -0.5109 -4.9010 N 0 0 0 0 0 0 5.3387 -0.1334 -3.7983 C 0 0 0 0 0 0 5.5224 0.9554 -3.2522 O 0 0 0 0 0 0 4.3974 -1.1440 -3.2155 C 0 0 0 0 0 0 3.6147 -1.9843 -4.0440 C 0 0 0 0 0 0 2.7100 -2.9051 -3.4758 C 0 0 0 0 0 0 2.5699 -2.9823 -2.0759 C 0 0 0 0 0 0 3.3336 -2.1333 -1.2519 C 0 0 0 0 0 0 4.2491 -1.2248 -1.8139 C 0 0 0 0 0 0 3.1431 -2.2087 0.5279 S 0 0 0 0 0 0 4.4231 -1.8361 1.1477 O 0 0 0 0 0 0 2.4867 -3.4793 0.8707 O 0 0 0 0 0 0 2.0123 -0.9357 0.8640 N 0 0 0 0 0 0 0.5807 -1.1347 0.5662 C 0 0 0 0 0 0 0.1682 -0.4009 -0.7220 C 0 0 0 0 0 0 0.5427 1.0844 -0.6546 C 0 0 0 0 0 0 2.0460 1.2272 -0.3890 C 0 0 0 0 0 0 2.4680 0.4699 0.8845 C 0 0 0 0 0 0 9.3872 -1.7130 -6.5621 H 0 0 0 0 0 0 7.7205 -2.1916 -5.9627 H 0 0 0 0 0 0 9.8010 -0.0212 -8.0976 H 0 0 0 0 0 0 11.4617 1.7021 -8.6955 H 0 0 0 0 0 0 11.7411 3.7142 -7.2581 H 0 0 0 0 0 0 10.3827 3.9954 -5.2450 H 0 0 0 0 0 0 7.9002 3.1034 -2.6478 H 0 0 0 0 0 0 6.9515 1.2673 -5.0634 H 0 0 0 0 0 0 5.8872 -1.4182 -5.3251 H 0 0 0 0 0 0 3.6906 -1.9205 -5.1205 H 0 0 0 0 0 0 2.1168 -3.5467 -4.1119 H 0 0 0 0 0 0 1.8773 -3.6797 -1.6269 H 0 0 0 0 0 0 4.8253 -0.5836 -1.1609 H 0 0 0 0 0 0 -0.0020 -0.7618 1.4093 H 0 0 0 0 0 0 0.3552 -2.1991 0.4897 H 0 0 0 0 0 0 -0.9061 -0.5062 -0.8775 H 0 0 0 0 0 0 0.6478 -0.8628 -1.5851 H 0 0 0 0 0 0 0.2751 1.5850 -1.5855 H 0 0 0 0 0 0 -0.0219 1.5736 0.1401 H 0 0 0 0 0 0 2.6047 0.8605 -1.2490 H 0 0 0 0 0 0 2.3071 2.2817 -0.2916 H 0 0 0 0 0 0 2.0386 0.9560 1.7612 H 0 0 0 0 0 0 3.5500 0.5154 1.0147 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03368839 > 3.69518 > 8.88456e-05 > 1 $$$$ ZINC03368983 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -9.2363 1.1621 -1.3959 C 0 0 0 0 0 0 -8.3132 0.7133 -2.5294 C 0 0 0 0 0 0 -7.5585 -0.3963 -2.0667 O 0 0 0 0 0 0 -6.6248 -0.9685 -2.9065 C 0 0 0 0 0 0 -6.3866 -0.5147 -4.2300 C 0 0 0 0 0 0 -5.3988 -1.1232 -5.0290 C 0 0 0 0 0 0 -4.6351 -2.1897 -4.5226 C 0 0 0 0 0 0 -4.8615 -2.6566 -3.2185 C 0 0 0 0 0 0 -5.8516 -2.0529 -2.4200 C 0 0 0 0 0 0 -6.0783 -2.6855 -0.7538 S 0 0 0 0 0 0 -4.9998 -3.6328 -0.4328 O 0 0 0 0 0 0 -7.4886 -3.0407 -0.5443 O 0 0 0 0 0 0 -5.8073 -1.3096 0.2463 N 0 0 0 0 0 0 -4.8290 -0.3973 0.1351 C 0 0 0 0 0 0 -5.1446 0.9709 0.2552 C 0 0 0 0 0 0 -4.1379 1.9454 0.1202 C 0 0 0 0 0 0 -2.7964 1.5601 -0.1045 C 0 0 0 0 0 0 -2.4860 0.1912 -0.2379 C 0 0 0 0 0 0 -3.4945 -0.7826 -0.1114 C 0 0 0 0 0 0 -1.7509 2.5045 -0.2947 N 0 0 0 0 0 0 -1.4355 3.5994 0.4477 C 0 0 0 0 0 0 -2.1590 4.0738 1.8798 S 0 0 0 0 0 0 -0.3978 4.2362 -0.1566 N 0 0 0 0 0 0 0.2721 5.4486 0.3238 C 0 0 0 0 0 0 1.4477 5.0831 1.2438 C 0 0 0 0 0 0 0.7417 6.2786 -0.8785 C 0 0 0 0 0 0 -3.2103 -3.0424 -5.6696 Br 0 0 0 0 0 0 -9.9079 0.3562 -1.0985 H 0 0 0 0 0 0 -8.6629 1.4608 -0.5183 H 0 0 0 0 0 0 -9.8474 2.0114 -1.7019 H 0 0 0 0 0 0 -7.6534 1.5355 -2.8109 H 0 0 0 0 0 0 -8.9084 0.4338 -3.4001 H 0 0 0 0 0 0 -6.9454 0.3033 -4.6580 H 0 0 0 0 0 0 -5.2213 -0.7703 -6.0347 H 0 0 0 0 0 0 -4.2771 -3.4768 -2.8283 H 0 0 0 0 0 0 -6.6864 -0.9577 0.5891 H 0 0 0 0 0 0 -6.1608 1.2884 0.4375 H 0 0 0 0 0 0 -4.4039 2.9897 0.1977 H 0 0 0 0 0 0 -1.4701 -0.1266 -0.4209 H 0 0 0 0 0 0 -3.2301 -1.8273 -0.1922 H 0 0 0 0 0 0 -1.0991 2.2578 -1.0199 H 0 0 0 0 0 0 -0.0535 3.8662 -1.0269 H 0 0 0 0 0 0 -0.4296 6.0685 0.8842 H 0 0 0 0 0 0 1.1064 4.5236 2.1160 H 0 0 0 0 0 0 2.1913 4.4748 0.7283 H 0 0 0 0 0 0 1.9482 5.9788 1.6128 H 0 0 0 0 0 0 -0.0976 6.5561 -1.5175 H 0 0 0 0 0 0 1.2158 7.2041 -0.5491 H 0 0 0 0 0 0 1.4657 5.7369 -1.4879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03368983 > -11.8858 > 8.61162e-05 > 1 $$$$ ZINC03369937 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.7412 -6.0920 -2.7867 C 0 0 0 0 0 0 3.4623 -5.0972 -1.8597 C 0 0 1 0 0 0 4.3377 -4.7440 -2.4055 H 0 0 0 0 0 0 2.5768 -3.8819 -1.5317 C 0 0 0 0 0 0 1.3527 -3.9960 -1.5435 O 0 0 0 0 0 0 3.2253 -2.7424 -1.2361 N 0 0 0 0 0 0 2.7079 -1.4740 -0.8626 C 0 0 0 0 0 0 1.3942 -1.0418 -1.1634 C 0 0 0 0 0 0 0.9618 0.2389 -0.7688 C 0 0 0 0 0 0 1.8306 1.1031 -0.0777 C 0 0 0 0 0 0 3.1593 0.6891 0.1969 C 0 0 0 0 0 0 3.5836 -0.5962 -0.1887 C 0 0 0 0 0 0 4.0489 1.5167 0.8438 O 0 0 0 0 0 0 3.6575 2.8848 0.8840 C 0 0 0 0 0 0 2.1786 2.9857 1.2892 C 0 0 0 0 0 0 1.3729 2.3419 0.3083 O 0 0 0 0 0 0 4.0302 -5.9540 -0.3536 S 0 0 0 0 0 0 5.3912 -4.8812 0.2587 C 0 0 0 0 0 0 5.8240 -3.8491 -0.4065 N 0 0 0 0 0 0 6.8601 -3.0699 0.1102 C 0 0 0 0 0 0 7.2969 -1.9377 -0.6080 C 0 0 0 0 0 0 8.3355 -1.1348 -0.0981 C 0 0 0 0 0 0 8.9438 -1.4616 1.1286 C 0 0 0 0 0 0 8.5136 -2.5920 1.8472 C 0 0 0 0 0 0 7.4709 -3.3957 1.3379 C 0 0 0 0 0 0 6.9827 -4.6034 2.0791 C 0 0 0 0 0 0 7.5197 -4.9213 3.1433 O 0 0 0 0 0 0 5.9392 -5.2768 1.5181 N 0 0 0 0 0 0 5.3895 -6.4396 2.2555 C 0 0 0 0 0 0 6.0216 -7.7482 1.8091 C 0 0 0 0 0 0 6.7424 -8.5485 2.6086 C 0 0 0 0 0 0 10.2154 -0.4762 1.7488 Cl 0 0 0 0 0 0 1.8847 -6.5484 -2.2883 H 0 0 0 0 0 0 2.3728 -5.5981 -3.6868 H 0 0 0 0 0 0 3.4098 -6.8938 -3.0993 H 0 0 0 0 0 0 4.2314 -2.8351 -1.1738 H 0 0 0 0 0 0 0.7003 -1.6740 -1.6974 H 0 0 0 0 0 0 -0.0454 0.5583 -0.9917 H 0 0 0 0 0 0 4.5948 -0.8973 0.0420 H 0 0 0 0 0 0 4.2856 3.4105 1.6033 H 0 0 0 0 0 0 3.8249 3.3467 -0.0901 H 0 0 0 0 0 0 2.0114 2.5278 2.2653 H 0 0 0 0 0 0 1.8753 4.0299 1.3656 H 0 0 0 0 0 0 6.8399 -1.6768 -1.5517 H 0 0 0 0 0 0 8.6686 -0.2663 -0.6472 H 0 0 0 0 0 0 8.9832 -2.8394 2.7890 H 0 0 0 0 0 0 5.5486 -6.3290 3.3302 H 0 0 0 0 0 0 4.3045 -6.5090 2.1888 H 0 0 0 0 0 0 5.8652 -8.0406 0.7803 H 0 0 0 0 0 0 6.9239 -8.2928 3.6433 H 0 0 0 0 0 0 7.1657 -9.4717 2.2402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03369937 > 2_S_17_4_1_3 > 3.86541 > 0.000122269 > 1 > 2_S_17_4_1_3 $$$$ ZINC03373608 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.5820 8.8598 1.5008 C 0 0 0 0 0 0 -8.8092 9.1804 2.6478 O 0 0 0 0 0 0 -7.8477 10.1579 2.5234 C 0 0 0 0 0 0 -6.9301 10.2900 3.5830 C 0 0 0 0 0 0 -5.8953 11.2413 3.5266 C 0 0 0 0 0 0 -5.7704 12.0858 2.4055 C 0 0 0 0 0 0 -6.7033 11.9843 1.3547 C 0 0 0 0 0 0 -7.7311 11.0230 1.4077 C 0 0 0 0 0 0 -4.7649 12.9728 2.3134 N 0 0 0 0 0 0 -3.3917 12.8060 2.4261 C 0 0 0 0 0 0 -2.8086 11.7513 3.0055 N 0 0 0 0 0 0 -1.4341 11.7635 2.8482 N 0 0 0 0 0 0 -1.0228 12.8191 2.1365 C 0 0 0 0 0 0 -2.2884 13.9513 1.6826 S 0 0 0 0 0 0 0.6207 12.9912 1.5457 S 0 0 0 0 0 0 0.7231 11.4012 0.6548 C 0 0 0 0 0 0 -0.3651 11.2455 -0.4113 C 0 0 0 0 0 0 -0.1872 11.7709 -1.5063 O 0 0 0 0 0 0 -1.4704 10.5783 -0.0377 N 0 0 0 0 0 0 -2.6144 10.3761 -0.7139 C 0 0 0 0 0 0 -2.8413 10.7346 -1.8687 O 0 0 0 0 0 0 -3.7183 9.6778 0.0889 C 0 0 1 0 0 0 -4.4511 10.4391 0.3578 H 0 0 0 0 0 0 -4.4155 8.5501 -0.6963 C 0 0 0 0 0 0 -5.4914 8.0249 0.0786 O 0 0 0 0 0 0 -5.1948 7.8070 1.4056 C 0 0 0 0 0 0 -6.0802 7.0375 2.1841 C 0 0 0 0 0 0 -5.8047 6.7964 3.5442 C 0 0 0 0 0 0 -4.6402 7.3273 4.1322 C 0 0 0 0 0 0 -3.7541 8.1048 3.3617 C 0 0 0 0 0 0 -4.0296 8.3555 2.0042 C 0 0 0 0 0 0 -3.1546 9.1314 1.2820 O 0 0 0 0 0 0 -10.2352 9.6859 1.2177 H 0 0 0 0 0 0 -8.9473 8.5923 0.6544 H 0 0 0 0 0 0 -10.2148 8.0006 1.7224 H 0 0 0 0 0 0 -7.0063 9.6352 4.4382 H 0 0 0 0 0 0 -5.1915 11.3038 4.3437 H 0 0 0 0 0 0 -6.6287 12.6218 0.4860 H 0 0 0 0 0 0 -8.4162 10.9652 0.5766 H 0 0 0 0 0 0 -5.0072 13.7934 1.7794 H 0 0 0 0 0 0 0.6805 10.5783 1.3690 H 0 0 0 0 0 0 1.6972 11.3412 0.1687 H 0 0 0 0 0 0 -1.5062 10.2050 0.9029 H 0 0 0 0 0 0 -3.7130 7.7516 -0.9398 H 0 0 0 0 0 0 -4.8200 8.9226 -1.6381 H 0 0 0 0 0 0 -6.9762 6.6352 1.7354 H 0 0 0 0 0 0 -6.4907 6.2076 4.1357 H 0 0 0 0 0 0 -4.4297 7.1454 5.1761 H 0 0 0 0 0 0 -2.8691 8.5264 3.8155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 M END > ZINC03373608 > 22_R_32_20_24_23 > -34.1454 > 0.000133331 > 1 > 22_R_32_20_24_23 $$$$ ZINC03375364 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.8382 1.9425 -11.9852 C 0 0 0 0 0 0 -2.1872 1.9404 -10.6171 C 0 0 0 0 0 0 -2.9813 1.8621 -9.4556 C 0 0 0 0 0 0 -2.3810 1.8624 -8.1813 C 0 0 0 0 0 0 -0.9722 1.9399 -8.0555 C 0 0 0 0 0 0 -0.1845 2.0251 -9.2230 C 0 0 0 0 0 0 -0.7857 2.0247 -10.4957 C 0 0 0 0 0 0 1.8284 2.1507 -9.0713 Br 0 0 0 0 0 0 -0.2681 1.9521 -6.8200 N 0 0 0 0 0 0 -0.7140 1.7928 -5.5646 C 0 0 0 0 0 0 -1.8892 1.5913 -5.2608 O 0 0 0 0 0 0 0.3604 1.8664 -4.4755 C 0 0 0 0 0 0 -0.2399 1.8332 -3.1414 N 0 0 0 0 0 0 -0.3492 0.7335 -2.3956 C 0 0 0 0 0 0 -0.0079 -0.4074 -2.7041 O 0 0 0 0 0 0 -0.9351 1.1118 -1.0473 C 0 0 2 0 0 0 -1.9562 0.7367 -0.9690 H 0 0 0 0 0 0 -0.9487 2.5530 -1.2220 N 0 0 0 0 0 0 -0.5621 2.9268 -2.4422 C 0 0 0 0 0 0 -0.4808 4.0889 -2.8284 O 0 0 0 0 0 0 -0.0832 0.6876 0.1637 C 0 0 0 0 0 0 -0.4754 1.3062 1.4712 C 0 0 0 0 0 0 0.2579 2.2050 2.1664 C 0 0 0 0 0 0 -0.4224 2.5681 3.3113 N 0 0 0 0 0 0 -0.0539 3.2279 3.9820 H 0 0 0 0 0 0 -1.6338 1.9175 3.4152 C 0 0 0 0 0 0 -1.6951 1.0978 2.2472 C 0 0 0 0 0 0 -2.8522 0.2994 2.0846 C 0 0 0 0 0 0 -3.8942 0.3180 3.0348 C 0 0 0 0 0 0 -3.8023 1.1391 4.1758 C 0 0 0 0 0 0 -2.6653 1.9449 4.3700 C 0 0 0 0 0 0 -3.1122 2.9585 -12.2706 H 0 0 0 0 0 0 -2.1622 1.5436 -12.7422 H 0 0 0 0 0 0 -3.7409 1.3306 -11.9864 H 0 0 0 0 0 0 -4.0578 1.8026 -9.5333 H 0 0 0 0 0 0 -3.0278 1.8058 -7.3194 H 0 0 0 0 0 0 -0.1622 2.0907 -11.3751 H 0 0 0 0 0 0 0.7283 2.0822 -6.9170 H 0 0 0 0 0 0 0.9439 2.7796 -4.6047 H 0 0 0 0 0 0 1.0536 1.0335 -4.6051 H 0 0 0 0 0 0 -1.2386 3.2013 -0.5065 H 0 0 0 0 0 0 -0.1310 -0.3963 0.2773 H 0 0 0 0 0 0 0.9664 0.9193 -0.0245 H 0 0 0 0 0 0 1.2246 2.5750 1.8539 H 0 0 0 0 0 0 -2.9362 -0.3372 1.2165 H 0 0 0 0 0 0 -4.7669 -0.3018 2.8868 H 0 0 0 0 0 0 -4.6027 1.1496 4.9011 H 0 0 0 0 0 0 -2.5895 2.5754 5.2432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03375364 > 16_R_18_14_21_17 > -45.4029 > 0.000146893 > 1 > 16_R_18_14_21_17 $$$$ ZINC03375375 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.6752 -0.5067 0.0248 C 0 0 0 0 0 0 -5.2301 -0.0568 -0.0445 C 0 0 0 0 0 0 -4.1970 -1.0088 -0.1552 C 0 0 0 0 0 0 -2.8520 -0.5955 -0.2225 C 0 0 0 0 0 0 -2.5252 0.7822 -0.1786 C 0 0 0 0 0 0 -3.5657 1.7293 -0.0736 C 0 0 0 0 0 0 -4.9092 1.3149 -0.0064 C 0 0 0 0 0 0 -3.1275 3.7031 -0.0204 Br 0 0 0 0 0 0 -1.2041 1.3050 -0.2428 N 0 0 0 0 0 0 -0.0202 0.6743 -0.2712 C 0 0 0 0 0 0 0.1213 -0.5479 -0.2463 O 0 0 0 0 0 0 1.2060 1.5904 -0.3366 C 0 0 0 0 0 0 2.4443 0.8116 -0.3128 N 0 0 0 0 0 0 3.1252 0.4512 -1.4007 C 0 0 0 0 0 0 2.8171 0.6701 -2.5714 O 0 0 0 0 0 0 4.4000 -0.2565 -0.9752 C 0 0 1 0 0 0 5.2771 0.2974 -1.3112 H 0 0 0 0 0 0 4.2374 -0.1249 0.4623 N 0 0 0 0 0 0 3.1210 0.5188 0.8021 C 0 0 0 0 0 0 2.7907 0.7962 1.9509 O 0 0 0 0 0 0 4.4494 -1.7331 -1.4153 C 0 0 0 0 0 0 5.4937 -2.5764 -0.7482 C 0 0 0 0 0 0 6.7075 -2.8765 -1.2628 C 0 0 0 0 0 0 7.4055 -3.6640 -0.3689 N 0 0 0 0 0 0 8.3369 -4.0089 -0.5539 H 0 0 0 0 0 0 6.6716 -3.9196 0.7703 C 0 0 0 0 0 0 5.4356 -3.2379 0.5533 C 0 0 0 0 0 0 4.4630 -3.3319 1.5773 C 0 0 0 0 0 0 4.7115 -4.0609 2.7584 C 0 0 0 0 0 0 5.9433 -4.7192 2.9424 C 0 0 0 0 0 0 6.9312 -4.6508 1.9427 C 0 0 0 0 0 0 -7.0822 -0.6231 -0.9800 H 0 0 0 0 0 0 -6.7598 -1.4630 0.5420 H 0 0 0 0 0 0 -7.2870 0.2194 0.5612 H 0 0 0 0 0 0 -4.4285 -2.0641 -0.1905 H 0 0 0 0 0 0 -2.0945 -1.3588 -0.3101 H 0 0 0 0 0 0 -5.6886 2.0582 0.0734 H 0 0 0 0 0 0 -1.1623 2.3137 -0.2487 H 0 0 0 0 0 0 1.1520 2.1946 -1.2437 H 0 0 0 0 0 0 1.1800 2.2862 0.5037 H 0 0 0 0 0 0 4.9018 -0.4767 1.1345 H 0 0 0 0 0 0 3.4835 -2.2136 -1.2487 H 0 0 0 0 0 0 4.6128 -1.7710 -2.4933 H 0 0 0 0 0 0 7.0608 -2.5375 -2.2267 H 0 0 0 0 0 0 3.5117 -2.8357 1.4495 H 0 0 0 0 0 0 3.9512 -4.1155 3.5245 H 0 0 0 0 0 0 6.1283 -5.2776 3.8484 H 0 0 0 0 0 0 7.8759 -5.1559 2.0776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03375375 > 16_S_18_14_21_17 > -45.7672 > 8.27612e-05 > 1 > 16_S_18_14_21_17 $$$$ ZINC03379752 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -7.8341 1.3633 5.5255 C 0 0 0 0 0 0 -7.0458 1.0438 4.2722 C 0 0 0 0 0 0 -7.1134 1.9006 3.1555 C 0 0 0 0 0 0 -6.3791 1.6077 1.9902 C 0 0 0 0 0 0 -5.5597 0.4551 1.9342 C 0 0 0 0 0 0 -5.5040 -0.4036 3.0522 C 0 0 0 0 0 0 -6.2386 -0.1096 4.2169 C 0 0 0 0 0 0 -4.8038 0.0826 0.7920 N 0 0 0 0 0 0 -4.3592 0.8435 -0.2230 C 0 0 0 0 0 0 -4.5458 2.0561 -0.3139 O 0 0 0 0 0 0 -3.5263 0.1120 -1.2974 C 0 0 1 0 0 0 -3.9385 -0.8883 -1.4471 H 0 0 0 0 0 0 -3.5546 0.8360 -2.6539 C 0 0 0 0 0 0 -2.1642 0.0331 -0.8772 O 0 0 0 0 0 0 -1.7605 -0.8448 0.0709 C 0 0 0 0 0 0 -2.5100 -1.7041 0.5361 O 0 0 0 0 0 0 -0.3523 -0.6040 0.5071 C 0 0 0 0 0 0 0.2376 0.6570 0.2358 C 0 0 0 0 0 0 1.5325 0.9622 0.6908 C 0 0 0 0 0 0 2.2755 0.0126 1.4107 C 0 0 0 0 0 0 1.7152 -1.2538 1.6632 C 0 0 0 0 0 0 0.4121 -1.5690 1.2223 C 0 0 0 0 0 0 -0.2652 -3.4301 1.6437 Br 0 0 0 0 0 0 2.2153 2.5973 0.4140 S 0 0 0 0 0 0 3.0483 2.9502 1.5720 O 0 0 0 0 0 0 2.7522 2.6586 -0.9511 O 0 0 0 0 0 0 0.8342 3.6224 0.4480 N 0 0 1 0 0 0 0.1301 3.8556 1.7128 C 0 0 0 0 0 0 0.6111 5.1673 2.3485 C 0 0 0 0 0 0 -1.3855 3.8547 1.4617 C 0 0 0 0 0 0 -8.7528 1.8977 5.2819 H 0 0 0 0 0 0 -8.1074 0.4518 6.0578 H 0 0 0 0 0 0 -7.2405 1.9872 6.1941 H 0 0 0 0 0 0 -7.7305 2.7870 3.1841 H 0 0 0 0 0 0 -6.4646 2.2791 1.1488 H 0 0 0 0 0 0 -4.8908 -1.2933 3.0304 H 0 0 0 0 0 0 -6.1786 -0.7742 5.0667 H 0 0 0 0 0 0 -4.4538 -0.8670 0.7880 H 0 0 0 0 0 0 -3.1103 1.8298 -2.5829 H 0 0 0 0 0 0 -3.0002 0.2774 -3.4076 H 0 0 0 0 0 0 -4.5771 0.9563 -3.0135 H 0 0 0 0 0 0 -0.2990 1.4249 -0.3021 H 0 0 0 0 0 0 3.2659 0.2637 1.7630 H 0 0 0 0 0 0 2.2846 -1.9929 2.2079 H 0 0 0 0 0 0 1.0505 4.4833 -0.0515 H 0 0 0 0 0 0 0.3611 3.0370 2.3973 H 0 0 0 0 0 0 0.4019 6.0266 1.7107 H 0 0 0 0 0 0 0.1181 5.3402 3.3058 H 0 0 0 0 0 0 1.6853 5.1452 2.5385 H 0 0 0 0 0 0 -1.7227 2.9089 1.0363 H 0 0 0 0 0 0 -1.9375 4.0039 2.3904 H 0 0 0 0 0 0 -1.6804 4.6477 0.7736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03379752 > 11_R_14_9_13_12 > -20.7909 > 7.6717e-05 > 1 > 11_R_14_9_13_12 > 27_R_24_28_45 $$$$ ZINC03379755 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.5560 -8.6910 4.1305 C 0 0 0 0 0 0 -3.9217 -7.2520 3.8310 C 0 0 0 0 0 0 -4.5298 -6.9163 2.6051 C 0 0 0 0 0 0 -4.8665 -5.5786 2.3218 C 0 0 0 0 0 0 -4.5889 -4.5581 3.2626 C 0 0 0 0 0 0 -3.9881 -4.9028 4.4919 C 0 0 0 0 0 0 -3.6518 -6.2405 4.7740 C 0 0 0 0 0 0 -4.9124 -3.1903 3.0619 N 0 0 0 0 0 0 -5.1541 -2.5230 1.9203 C 0 0 0 0 0 0 -5.1248 -3.0303 0.8001 O 0 0 0 0 0 0 -5.4699 -1.0194 2.0725 C 0 0 2 0 0 0 -6.1331 -0.8875 2.9303 H 0 0 0 0 0 0 -6.1855 -0.4389 0.8405 C 0 0 0 0 0 0 -4.2651 -0.2743 2.2559 O 0 0 0 0 0 0 -3.6290 -0.2291 3.4497 C 0 0 0 0 0 0 -4.0426 -0.8154 4.4506 O 0 0 0 0 0 0 -2.3887 0.5940 3.3909 C 0 0 0 0 0 0 -1.6985 0.6969 2.1575 C 0 0 0 0 0 0 -0.5314 1.4749 2.0506 C 0 0 0 0 0 0 -0.0281 2.1613 3.1684 C 0 0 0 0 0 0 -0.6974 2.0564 4.4026 C 0 0 0 0 0 0 -1.8715 1.2829 4.5225 C 0 0 0 0 0 0 -2.7782 1.2617 6.3324 Br 0 0 0 0 0 0 0.2933 1.6386 0.4672 S 0 0 0 0 0 0 1.0996 0.4353 0.2283 O 0 0 0 0 0 0 0.8917 2.9789 0.3948 O 0 0 0 0 0 0 -1.0013 1.5978 -0.6633 N 0 0 1 0 0 0 -1.9136 2.7402 -0.7622 C 0 0 0 0 0 0 -1.4928 3.6496 -1.9250 C 0 0 0 0 0 0 -3.3534 2.2297 -0.9144 C 0 0 0 0 0 0 -3.5908 -8.8878 5.2023 H 0 0 0 0 0 0 -4.2464 -9.3780 3.6404 H 0 0 0 0 0 0 -2.5480 -8.9043 3.7740 H 0 0 0 0 0 0 -4.7430 -7.6824 1.8737 H 0 0 0 0 0 0 -5.3420 -5.3612 1.3773 H 0 0 0 0 0 0 -3.7723 -4.1422 5.2287 H 0 0 0 0 0 0 -3.1850 -6.4853 5.7171 H 0 0 0 0 0 0 -4.8621 -2.6034 3.8857 H 0 0 0 0 0 0 -7.1071 -0.9827 0.6298 H 0 0 0 0 0 0 -6.4447 0.6082 0.9946 H 0 0 0 0 0 0 -5.5560 -0.4995 -0.0484 H 0 0 0 0 0 0 -2.0490 0.1779 1.2767 H 0 0 0 0 0 0 0.8639 2.7634 3.0691 H 0 0 0 0 0 0 -0.3176 2.5834 5.2659 H 0 0 0 0 0 0 -0.6387 1.2961 -1.5664 H 0 0 0 0 0 0 -1.8537 3.3161 0.1636 H 0 0 0 0 0 0 -1.5370 3.1294 -2.8824 H 0 0 0 0 0 0 -2.1438 4.5219 -1.9936 H 0 0 0 0 0 0 -0.4743 4.0174 -1.7909 H 0 0 0 0 0 0 -3.4742 1.6331 -1.8194 H 0 0 0 0 0 0 -3.6465 1.6087 -0.0672 H 0 0 0 0 0 0 -4.0594 3.0590 -0.9689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03379755 > 11_S_14_9_13_12 > -20.1969 > 9.40295e-05 > 1 > 11_S_14_9_13_12 > 27_R_24_28_45 $$$$ ZINC03379941 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -5.6838 -3.4108 -2.5811 C 0 0 0 0 0 0 -4.7273 -3.3696 -3.7554 C 0 0 0 0 0 0 -4.2215 -4.5679 -4.2965 C 0 0 0 0 0 0 -3.3311 -4.5266 -5.3857 C 0 0 0 0 0 0 -2.9376 -3.2915 -5.9360 C 0 0 0 0 0 0 -3.4366 -2.0822 -5.3958 C 0 0 0 0 0 0 -4.3353 -2.1340 -4.3081 C 0 0 0 0 0 0 -3.0856 -0.7899 -5.8664 N 0 0 0 0 0 0 -2.2131 -0.3972 -6.8132 C 0 0 0 0 0 0 -1.5848 -1.1528 -7.5496 O 0 0 0 0 0 0 -2.0321 1.1174 -6.9531 C 0 0 0 0 0 0 -2.3324 1.7240 -5.7011 O 0 0 0 0 0 0 -2.2668 3.0538 -5.5391 C 0 0 0 0 0 0 -1.9743 3.8233 -6.4500 O 0 0 0 0 0 0 -2.6021 3.4469 -4.1356 C 0 0 0 0 0 0 -3.3172 2.5273 -3.3256 C 0 0 0 0 0 0 -3.6306 2.8268 -1.9901 C 0 0 0 0 0 0 -3.2491 4.0559 -1.4282 C 0 0 0 0 0 0 -2.5546 4.9883 -2.2233 C 0 0 0 0 0 0 -2.2252 4.6955 -3.5650 C 0 0 0 0 0 0 -1.1725 6.1009 -4.5718 Br 0 0 0 0 0 0 -4.4705 1.5935 -0.9968 S 0 0 0 0 0 0 -5.8702 1.5127 -1.4322 O 0 0 0 0 0 0 -4.1214 1.8080 0.4140 O 0 0 0 0 0 0 -3.7281 0.1214 -1.4892 N 0 0 1 0 0 0 -2.3334 -0.1383 -1.1204 C 0 0 0 0 0 0 -2.2793 -1.0369 0.1225 C 0 0 0 0 0 0 -1.5954 -0.7594 -2.3146 C 0 0 0 0 0 0 -6.3568 -4.2651 -2.6619 H 0 0 0 0 0 0 -5.1295 -3.4978 -1.6464 H 0 0 0 0 0 0 -6.2938 -2.5078 -2.5373 H 0 0 0 0 0 0 -4.5143 -5.5220 -3.8816 H 0 0 0 0 0 0 -2.9454 -5.4456 -5.8025 H 0 0 0 0 0 0 -2.2518 -3.3029 -6.7693 H 0 0 0 0 0 0 -4.7247 -1.2199 -3.8828 H 0 0 0 0 0 0 -3.5111 -0.0199 -5.3761 H 0 0 0 0 0 0 -2.6967 1.4877 -7.7355 H 0 0 0 0 0 0 -1.0046 1.3369 -7.2492 H 0 0 0 0 0 0 -3.6399 1.5690 -3.7025 H 0 0 0 0 0 0 -3.4872 4.2718 -0.3963 H 0 0 0 0 0 0 -2.2552 5.9361 -1.7995 H 0 0 0 0 0 0 -4.3408 -0.6473 -1.2223 H 0 0 0 0 0 0 -1.8513 0.8113 -0.8796 H 0 0 0 0 0 0 -2.7413 -2.0079 -0.0597 H 0 0 0 0 0 0 -1.2481 -1.2163 0.4291 H 0 0 0 0 0 0 -2.7910 -0.5752 0.9684 H 0 0 0 0 0 0 -1.6367 -0.1119 -3.1908 H 0 0 0 0 0 0 -0.5426 -0.9226 -2.0816 H 0 0 0 0 0 0 -2.0207 -1.7243 -2.5935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03379941 > -18.3377 > 8.39773e-05 > 1 > 25_R_22_26_42 $$$$ ZINC03379950 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -5.1104 -1.3075 -4.0474 C 0 0 0 0 0 0 -4.2235 -2.4908 -4.3999 C 0 0 0 0 0 0 -4.4571 -3.7307 -3.7683 C 0 0 0 0 0 0 -3.6592 -4.8478 -4.0742 C 0 0 0 0 0 0 -2.6200 -4.7297 -5.0139 C 0 0 0 0 0 0 -2.3787 -3.4970 -5.6483 C 0 0 0 0 0 0 -3.1808 -2.3680 -5.3530 C 0 0 0 0 0 0 -2.9581 -1.0890 -5.9316 N 0 0 0 0 0 0 -2.2257 -0.7255 -7.0006 C 0 0 0 0 0 0 -1.6641 -1.5064 -7.7644 O 0 0 0 0 0 0 -2.1361 0.7797 -7.2623 C 0 0 0 0 0 0 -2.2019 1.4606 -6.0147 O 0 0 0 0 0 0 -2.0915 2.7970 -5.9540 C 0 0 0 0 0 0 -1.9791 3.5024 -6.9527 O 0 0 0 0 0 0 -2.1356 3.2869 -4.5424 C 0 0 0 0 0 0 -2.7034 2.4481 -3.5494 C 0 0 0 0 0 0 -2.7467 2.8448 -2.2028 C 0 0 0 0 0 0 -2.2307 4.0908 -1.8112 C 0 0 0 0 0 0 -1.6766 4.9423 -2.7865 C 0 0 0 0 0 0 -1.6214 4.5527 -4.1426 C 0 0 0 0 0 0 -0.7447 5.8483 -5.4272 Br 0 0 0 0 0 0 -3.4206 1.7203 -0.9803 S 0 0 0 0 0 0 -4.8823 1.7019 -1.1171 O 0 0 0 0 0 0 -2.7786 1.9934 0.3126 O 0 0 0 0 0 0 -2.8690 0.1800 -1.5109 N 0 0 1 0 0 0 -1.4427 -0.1467 -1.4332 C 0 0 0 0 0 0 -1.1567 -0.9485 -0.1560 C 0 0 0 0 0 0 -1.0289 -0.9100 -2.6992 C 0 0 0 0 0 0 -5.6324 -0.9454 -4.9336 H 0 0 0 0 0 0 -5.8638 -1.5799 -3.3078 H 0 0 0 0 0 0 -4.5206 -0.4921 -3.6311 H 0 0 0 0 0 0 -5.2537 -3.8348 -3.0457 H 0 0 0 0 0 0 -3.8445 -5.7954 -3.5891 H 0 0 0 0 0 0 -2.0036 -5.5850 -5.2497 H 0 0 0 0 0 0 -1.5630 -3.4429 -6.3533 H 0 0 0 0 0 0 -3.4083 -0.3200 -5.4634 H 0 0 0 0 0 0 -2.9575 1.0821 -7.9138 H 0 0 0 0 0 0 -1.1983 1.0036 -7.7744 H 0 0 0 0 0 0 -3.1161 1.4818 -3.7940 H 0 0 0 0 0 0 -2.2608 4.3814 -0.7706 H 0 0 0 0 0 0 -1.2752 5.9021 -2.4945 H 0 0 0 0 0 0 -3.4486 -0.5355 -1.0745 H 0 0 0 0 0 0 -0.8707 0.7824 -1.3919 H 0 0 0 0 0 0 -1.6972 -1.8957 -0.1432 H 0 0 0 0 0 0 -0.0937 -1.1759 -0.0683 H 0 0 0 0 0 0 -1.4409 -0.3885 0.7363 H 0 0 0 0 0 0 -1.2107 -0.3197 -3.5975 H 0 0 0 0 0 0 0.0341 -1.1530 -2.6812 H 0 0 0 0 0 0 -1.5777 -1.8473 -2.8018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03379950 > -22.2336 > 7.56997e-05 > 1 > 25_R_22_26_42 $$$$ ZINC03398408 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.5200 -3.5829 -0.5862 C 0 0 0 0 0 0 -1.6922 -2.8021 -0.5494 C 0 0 0 0 0 0 -1.9240 -1.8416 -1.5517 C 0 0 0 0 0 0 -1.0086 -1.6809 -2.6094 C 0 0 0 0 0 0 0.1629 -2.4630 -2.6456 C 0 0 0 0 0 0 0.4135 -3.4138 -1.6303 C 0 0 0 0 0 0 1.5243 -4.1681 -1.6354 N 0 0 0 0 0 0 2.6087 -4.1931 -2.6021 C 0 0 0 0 0 0 3.6777 -5.2218 -2.2279 C 0 0 0 0 0 0 3.5390 -5.8778 -1.1949 O 0 0 0 0 0 0 4.7100 -5.3285 -3.0761 N 0 0 0 0 0 0 5.8541 -6.1689 -3.0267 C 0 0 0 0 0 0 6.0984 -7.1505 -2.0343 C 0 0 0 0 0 0 7.2706 -7.9306 -2.0867 C 0 0 0 0 0 0 8.2022 -7.7400 -3.1239 C 0 0 0 0 0 0 7.9636 -6.7687 -4.1129 C 0 0 0 0 0 0 6.7938 -5.9887 -4.0623 C 0 0 0 0 0 0 6.5633 -5.0533 -5.0160 F 0 0 0 0 0 0 9.8797 -8.8609 -3.1929 Br 0 0 0 0 0 0 -3.4131 -0.8444 -1.4959 S 0 0 0 0 0 0 -4.4636 -1.6307 -0.8327 O 0 0 0 0 0 0 -3.6350 -0.2702 -2.8314 O 0 0 0 0 0 0 -3.0050 0.4674 -0.4338 N 0 0 0 0 0 0 -2.3959 1.7050 -0.9455 C 0 0 0 0 0 0 -0.8820 1.5887 -1.1970 C 0 0 0 0 0 0 -0.0418 0.9301 -0.0848 C 0 0 0 0 0 0 -0.5917 1.0785 1.3440 C 0 0 0 0 0 0 -1.6869 0.0463 1.6679 C 0 0 0 0 0 0 -3.0612 0.3216 1.0312 C 0 0 0 0 0 0 -0.3476 -4.3126 0.1917 H 0 0 0 0 0 0 -2.4155 -2.9284 0.2428 H 0 0 0 0 0 0 -1.2103 -0.9566 -3.3846 H 0 0 0 0 0 0 0.8587 -2.3237 -3.4590 H 0 0 0 0 0 0 1.6785 -4.8484 -0.8950 H 0 0 0 0 0 0 2.2096 -4.4352 -3.5882 H 0 0 0 0 0 0 3.0681 -3.2052 -2.6580 H 0 0 0 0 0 0 4.6868 -4.7118 -3.8749 H 0 0 0 0 0 0 5.4076 -7.3290 -1.2247 H 0 0 0 0 0 0 7.4564 -8.6786 -1.3295 H 0 0 0 0 0 0 8.6769 -6.6221 -4.9097 H 0 0 0 0 0 0 -2.5924 2.5185 -0.2467 H 0 0 0 0 0 0 -2.8997 1.9936 -1.8693 H 0 0 0 0 0 0 -0.5041 2.5982 -1.3635 H 0 0 0 0 0 0 -0.7039 1.0664 -2.1362 H 0 0 0 0 0 0 0.0894 -0.1292 -0.3063 H 0 0 0 0 0 0 0.9632 1.3517 -0.1262 H 0 0 0 0 0 0 0.2330 0.9134 2.0384 H 0 0 0 0 0 0 -0.9378 2.0954 1.5322 H 0 0 0 0 0 0 -1.8246 0.0221 2.7496 H 0 0 0 0 0 0 -1.3406 -0.9517 1.4054 H 0 0 0 0 0 0 -3.4953 1.2251 1.4606 H 0 0 0 0 0 0 -3.7517 -0.4822 1.2897 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03398408 > -19.5077 > 6.83707e-05 > 1 $$$$ ZINC03417292 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.6428 6.0300 -9.2846 C 0 0 0 0 0 0 8.1695 6.1956 -7.8548 C 0 0 0 0 0 0 8.7715 7.1560 -7.0169 C 0 0 0 0 0 0 8.3330 7.3162 -5.6878 C 0 0 0 0 0 0 7.2837 6.5107 -5.1832 C 0 0 0 0 0 0 6.6809 5.5558 -6.0284 C 0 0 0 0 0 0 7.1202 5.3973 -7.3562 C 0 0 0 0 0 0 5.1739 4.4028 -5.3267 Br 0 0 0 0 0 0 6.7644 6.5976 -3.8651 N 0 0 0 0 0 0 7.1875 7.2883 -2.7939 C 0 0 0 0 0 0 8.1674 8.0290 -2.7857 O 0 0 0 0 0 0 6.3697 7.1109 -1.5100 C 0 0 0 0 0 0 5.3262 6.1610 -1.7218 O 0 0 0 0 0 0 4.5072 5.8492 -0.7151 C 0 0 0 0 0 0 4.5746 6.3050 0.4253 O 0 0 0 0 0 0 3.4554 4.8245 -1.1287 C 0 0 0 0 0 0 2.3957 4.5679 -0.0406 C 0 0 0 0 0 0 1.3818 3.5154 -0.4703 C 0 0 0 0 0 0 0.3738 3.9367 -1.1720 N 0 0 0 0 0 0 -0.5921 3.0117 -1.5627 C 0 0 0 0 0 0 -1.5301 3.3028 -2.3039 O 0 0 0 0 0 0 -0.5004 1.6054 -1.0135 C 0 0 0 0 0 0 -1.5369 0.6706 -1.2330 C 0 0 0 0 0 0 -1.4481 -0.6259 -0.6940 C 0 0 0 0 0 0 -0.3269 -0.9896 0.0729 C 0 0 0 0 0 0 0.7100 -0.0631 0.2949 C 0 0 0 0 0 0 0.6422 1.2425 -0.2558 C 0 0 0 0 0 0 1.6122 2.1813 -0.0783 N 0 0 0 0 0 0 2.9121 1.7612 0.4574 C 0 0 0 0 0 0 8.1132 6.7225 -9.9395 H 0 0 0 0 0 0 9.7116 6.2306 -9.3658 H 0 0 0 0 0 0 8.4645 5.0152 -9.6419 H 0 0 0 0 0 0 9.5733 7.7786 -7.3885 H 0 0 0 0 0 0 8.8156 8.0662 -5.0799 H 0 0 0 0 0 0 6.6446 4.6602 -7.9863 H 0 0 0 0 0 0 5.9571 6.0160 -3.6813 H 0 0 0 0 0 0 5.9547 8.0775 -1.2189 H 0 0 0 0 0 0 7.0356 6.7787 -0.7114 H 0 0 0 0 0 0 3.9664 3.9001 -1.3948 H 0 0 0 0 0 0 2.9663 5.1806 -2.0360 H 0 0 0 0 0 0 1.8614 5.4993 0.1556 H 0 0 0 0 0 0 2.8497 4.3082 0.9159 H 0 0 0 0 0 0 -2.4075 0.9462 -1.8113 H 0 0 0 0 0 0 -2.2442 -1.3371 -0.8625 H 0 0 0 0 0 0 -0.2633 -1.9817 0.4960 H 0 0 0 0 0 0 1.5448 -0.3778 0.9022 H 0 0 0 0 0 0 2.8680 1.6982 1.5451 H 0 0 0 0 0 0 3.1989 0.7847 0.0667 H 0 0 0 0 0 0 3.7322 2.4246 0.1914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03417292 > -22.8057 > 7.50733e-05 > 1 $$$$ ZINC03423305 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.9386 5.2046 6.7106 C 0 0 0 0 0 0 -6.2514 5.1167 5.2062 C 0 0 0 0 0 0 -7.0595 3.8532 4.8775 C 0 0 0 0 0 0 -6.9412 6.3687 4.6490 C 0 0 0 0 0 0 -7.9037 7.0542 5.4268 C 0 0 0 0 0 0 -8.5375 8.2113 4.9364 C 0 0 0 0 0 0 -8.2265 8.6934 3.6531 C 0 0 0 0 0 0 -7.2870 8.0125 2.8589 C 0 0 0 0 0 0 -6.6351 6.8594 3.3512 C 0 0 0 0 0 0 -5.7570 6.1208 2.5172 N 0 0 0 0 0 0 -4.6272 6.5348 1.8886 C 0 0 0 0 0 0 -3.9789 8.0612 1.8208 S 0 0 0 0 0 0 -3.9900 5.5035 1.2933 N 0 0 0 0 0 0 -4.4153 4.1584 1.2031 N 0 0 0 0 0 0 -3.9401 3.2486 2.0624 C 0 0 0 0 0 0 -3.4036 3.5444 3.1296 O 0 0 0 0 0 0 -3.9858 1.8261 1.5756 C 0 0 0 0 0 0 -5.1472 1.3554 0.9168 C 0 0 0 0 0 0 -5.2045 0.0448 0.4066 C 0 0 0 0 0 0 -4.0991 -0.8117 0.5496 C 0 0 0 0 0 0 -2.9449 -0.3633 1.2163 C 0 0 0 0 0 0 -2.8794 0.9436 1.7428 C 0 0 0 0 0 0 -1.7592 1.3058 2.3949 N 0 0 0 0 0 0 -0.2768 1.7885 1.6713 S 0 0 0 0 0 0 -0.0193 0.8440 0.5748 O 0 0 0 0 0 0 0.6638 1.9716 2.7850 O 0 0 0 0 0 0 -0.5897 3.3949 0.9634 C 0 0 0 0 0 0 -0.4135 4.6029 1.5862 C 0 0 0 0 0 0 -0.7663 5.7121 0.7592 C 0 0 0 0 0 0 -1.2185 5.3294 -0.4787 C 0 0 0 0 0 0 -1.2076 3.5902 -0.6562 S 0 0 0 0 0 0 -6.8384 5.2070 7.3247 H 0 0 0 0 0 0 -5.3368 4.3532 7.0299 H 0 0 0 0 0 0 -5.3698 6.1069 6.9384 H 0 0 0 0 0 0 -5.2767 5.0221 4.7263 H 0 0 0 0 0 0 -7.2063 3.7454 3.8030 H 0 0 0 0 0 0 -6.5495 2.9569 5.2320 H 0 0 0 0 0 0 -8.0446 3.8834 5.3443 H 0 0 0 0 0 0 -8.1700 6.7027 6.4114 H 0 0 0 0 0 0 -9.2646 8.7286 5.5457 H 0 0 0 0 0 0 -8.7131 9.5797 3.2731 H 0 0 0 0 0 0 -7.0704 8.3801 1.8663 H 0 0 0 0 0 0 -5.8634 5.1219 2.5739 H 0 0 0 0 0 0 -3.0655 5.6302 0.8959 H 0 0 0 0 0 0 -4.7555 3.9291 0.2808 H 0 0 0 0 0 0 -6.0102 1.9946 0.7985 H 0 0 0 0 0 0 -6.0949 -0.3055 -0.0967 H 0 0 0 0 0 0 -4.1351 -1.8171 0.1552 H 0 0 0 0 0 0 -2.1021 -1.0322 1.3268 H 0 0 0 0 0 0 -1.9526 1.9482 3.1529 H 0 0 0 0 0 0 -0.0408 4.7156 2.5948 H 0 0 0 0 0 0 -0.6720 6.7359 1.0985 H 0 0 0 0 0 0 -1.5228 5.9601 -1.3050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 M END > ZINC03423305 > -8.03538 > 0.000116434 > 1 $$$$ ZINC03430312 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.8073 -7.5666 1.1555 C 0 0 0 0 0 0 -7.3060 -6.7933 -0.6831 C 0 0 0 0 0 0 -7.2025 -8.0639 -1.5148 C 0 0 0 0 0 0 -7.8337 -9.2438 -1.0675 C 0 0 0 0 0 0 -7.7657 -10.4226 -1.8329 C 0 0 0 0 0 0 -7.0609 -10.4290 -3.0520 C 0 0 0 0 0 0 -6.4187 -9.2581 -3.4997 C 0 0 0 0 0 0 -6.4867 -8.0779 -2.7343 C 0 0 0 0 0 0 -5.6661 -6.6614 -3.2825 Cl 0 0 0 0 0 0 -8.4841 -9.2427 0.1190 F 0 0 0 0 0 0 -5.9757 -5.1477 0.6315 C 0 0 0 0 0 0 -4.6220 -4.5954 0.1976 C 0 0 0 0 0 0 -3.9230 -5.3300 -0.4979 O 0 0 0 0 0 0 -4.2865 -3.3613 0.6114 N 0 0 0 0 0 0 -3.0883 -2.6386 0.3524 C 0 0 0 0 0 0 -2.2324 -2.9055 -0.7433 C 0 0 0 0 0 0 -1.0640 -2.1437 -0.9342 C 0 0 0 0 0 0 -0.7367 -1.0916 -0.0536 C 0 0 0 0 0 0 -1.5942 -0.8202 1.0369 C 0 0 0 0 0 0 -2.7637 -1.5823 1.2309 C 0 0 0 0 0 0 0.5364 -0.3192 -0.2599 C 0 0 0 0 0 0 1.5229 -0.8762 -0.7351 O 0 0 0 0 0 0 0.4528 0.9904 0.0297 N 0 0 0 0 0 0 1.4632 1.9889 -0.0221 C 0 0 0 0 0 0 1.0460 3.3364 -0.0266 C 0 0 0 0 0 0 1.9900 4.3814 -0.0573 C 0 0 0 0 0 0 3.3765 4.0948 -0.0757 C 0 0 0 0 0 0 3.7892 2.7492 -0.0594 C 0 0 0 0 0 0 2.8486 1.7024 -0.0296 C 0 0 0 0 0 0 4.3676 5.0505 -0.1049 O 0 0 0 0 0 0 3.9832 6.4169 -0.1453 C 0 0 0 0 0 0 -6.6178 -7.6234 1.8838 H 0 0 0 0 0 0 -5.6798 -8.5551 0.7129 H 0 0 0 0 0 0 -4.8836 -7.3394 1.6905 H 0 0 0 0 0 0 -8.1770 -6.8371 -0.0269 H 0 0 0 0 0 0 -7.4933 -5.9610 -1.3635 H 0 0 0 0 0 0 -8.2532 -11.3230 -1.4842 H 0 0 0 0 0 0 -7.0090 -11.3338 -3.6423 H 0 0 0 0 0 0 -5.8717 -9.2676 -4.4331 H 0 0 0 0 0 0 -6.0719 -5.1096 1.7181 H 0 0 0 0 0 0 -6.7523 -4.5033 0.2164 H 0 0 0 0 0 0 -4.9280 -2.8914 1.2323 H 0 0 0 0 0 0 -2.4417 -3.6880 -1.4569 H 0 0 0 0 0 0 -0.4082 -2.3693 -1.7648 H 0 0 0 0 0 0 -1.3509 -0.0409 1.7453 H 0 0 0 0 0 0 -3.3948 -1.3534 2.0775 H 0 0 0 0 0 0 -0.4686 1.3076 0.2778 H 0 0 0 0 0 0 -0.0043 3.5870 -0.0142 H 0 0 0 0 0 0 1.6252 5.3968 -0.0659 H 0 0 0 0 0 0 4.8443 2.5175 -0.0686 H 0 0 0 0 0 0 3.2191 0.6884 -0.0070 H 0 0 0 0 0 0 3.4169 6.6981 0.7435 H 0 0 0 0 0 0 4.8765 7.0407 -0.1772 H 0 0 0 0 0 0 3.3943 6.6395 -1.0361 H 0 0 0 0 0 0 -6.0832 -6.5387 0.1201 N 0 3 1 0 0 0 -5.2896 -6.5569 -0.5235 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 55 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 55 1 0 0 0 3 8 2 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 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 55 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03430312 > 55_S_11_2_1_56 > -4.47098 > 9.66983e-05 > 1 > 55_S_11_2_1_56 $$$$ ZINC03438582 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.1316 -10.6702 4.0839 C 0 0 0 0 0 0 -0.6783 -11.0019 2.8241 C 0 0 0 0 0 0 0.1710 -11.4884 1.7941 O 0 0 0 0 0 0 0.7531 -10.6421 0.9172 C 0 0 0 0 0 0 0.5769 -9.4215 0.9696 O 0 0 0 0 0 0 1.6015 -11.3197 -0.0760 C 0 0 0 0 0 0 1.7929 -12.7401 -0.1535 C 0 0 0 0 0 0 2.6191 -13.1239 -1.1422 C 0 0 0 0 0 0 3.2236 -11.7996 -2.0668 S 0 0 0 0 0 0 2.3235 -10.6515 -1.0636 C 0 0 0 0 0 0 2.3530 -9.3018 -1.2555 N 0 0 0 0 0 0 3.0115 -8.5582 -2.1629 C 0 0 0 0 0 0 3.7479 -9.0067 -3.0376 O 0 0 0 0 0 0 2.8051 -7.0448 -2.0844 C 0 0 0 0 0 0 1.8917 -6.4676 -0.6117 S 0 0 0 0 0 0 1.8928 -4.7379 -0.9469 C 0 0 0 0 0 0 2.4138 -4.1405 -2.0204 N 0 0 0 0 0 0 2.1797 -2.7798 -1.8507 N 0 0 0 0 0 0 1.5195 -2.6404 -0.6910 C 0 0 0 0 0 0 1.3465 -3.8437 -0.1139 N 0 0 0 0 0 0 0.7320 -4.1291 1.1277 N 0 0 0 0 0 0 1.0982 -1.3441 -0.1633 C 0 0 0 0 0 0 2.0166 -0.2708 -0.1613 C 0 0 0 0 0 0 1.6424 0.9896 0.3446 C 0 0 0 0 0 0 0.3430 1.1858 0.8497 C 0 0 0 0 0 0 -0.5805 0.1224 0.8432 C 0 0 0 0 0 0 -0.2087 -1.1386 0.3371 C 0 0 0 0 0 0 -1.1234 -2.1390 0.3269 F 0 0 0 0 0 0 2.8470 -14.5748 -1.2616 C 0 0 0 0 0 0 1.8843 -15.1451 -0.1904 C 0 0 0 0 0 0 1.3024 -13.9352 0.5967 C 0 0 0 0 0 0 0.6788 -11.5433 4.4400 H 0 0 0 0 0 0 0.8529 -9.8752 3.8923 H 0 0 0 0 0 0 -0.5240 -10.3357 4.8879 H 0 0 0 0 0 0 -1.2500 -10.1343 2.4905 H 0 0 0 0 0 0 -1.4062 -11.7795 3.0557 H 0 0 0 0 0 0 1.7965 -8.7573 -0.6058 H 0 0 0 0 0 0 2.2748 -6.7294 -2.9834 H 0 0 0 0 0 0 3.7843 -6.5652 -2.1075 H 0 0 0 0 0 0 -0.2147 -3.7755 1.0710 H 0 0 0 0 0 0 0.6748 -5.1367 1.1967 H 0 0 0 0 0 0 3.0135 -0.4193 -0.5524 H 0 0 0 0 0 0 2.3522 1.8051 0.3425 H 0 0 0 0 0 0 0.0525 2.1520 1.2368 H 0 0 0 0 0 0 -1.5807 0.2713 1.2225 H 0 0 0 0 0 0 2.6107 -14.9360 -2.2631 H 0 0 0 0 0 0 3.8865 -14.8179 -1.0391 H 0 0 0 0 0 0 1.0701 -15.6731 -0.6882 H 0 0 0 0 0 0 2.3784 -15.8629 0.4650 H 0 0 0 0 0 0 0.2132 -13.9739 0.6319 H 0 0 0 0 0 0 1.6714 -13.9254 1.6228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03438582 > 41.8167 > 0.000158688 > 1 $$$$ ZINC03438670 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.2937 -10.5046 -3.6868 C 0 0 0 0 0 0 2.3669 -11.1251 -2.4147 O 0 0 0 0 0 0 1.9029 -10.4785 -1.3302 C 0 0 0 0 0 0 1.4277 -9.3417 -1.4078 O 0 0 0 0 0 0 2.0716 -11.2266 -0.0698 C 0 0 0 0 0 0 2.1024 -12.6710 0.0557 C 0 0 0 0 0 0 2.3390 -13.0719 1.3538 C 0 0 0 0 0 0 2.4743 -11.7188 2.4292 S 0 0 0 0 0 0 2.2209 -10.5660 1.1408 C 0 0 0 0 0 0 2.1832 -9.2167 1.3402 N 0 0 0 0 0 0 2.4816 -8.4825 2.4274 C 0 0 0 0 0 0 2.8999 -8.9384 3.4885 O 0 0 0 0 0 0 2.2902 -6.9702 2.3041 C 0 0 0 0 0 0 1.8846 -6.3791 0.6239 S 0 0 0 0 0 0 1.7155 -4.6599 0.9711 C 0 0 0 0 0 0 1.9285 -4.0659 2.1470 N 0 0 0 0 0 0 1.6717 -2.7140 1.9433 N 0 0 0 0 0 0 1.3324 -2.5727 0.6530 C 0 0 0 0 0 0 1.3419 -3.7716 0.0420 N 0 0 0 0 0 0 1.0091 -4.0619 -1.3018 N 0 0 0 0 0 0 0.9838 -1.2850 0.0557 C 0 0 0 0 0 0 0.0885 -0.4306 0.7367 C 0 0 0 0 0 0 -0.2707 0.8150 0.1849 C 0 0 0 0 0 0 0.2675 1.2160 -1.0526 C 0 0 0 0 0 0 1.1671 0.3727 -1.7331 C 0 0 0 0 0 0 1.5283 -0.8728 -1.1829 C 0 0 0 0 0 0 2.4100 -1.6564 -1.8511 F 0 0 0 0 0 0 2.5193 -14.4489 1.9169 C 0 0 0 0 0 0 3.3024 -15.3843 0.9883 C 0 0 0 0 0 0 2.4422 -15.9841 -0.1352 C 0 0 0 0 0 0 1.3787 -15.0325 -0.7111 C 0 0 0 0 0 0 1.9046 -13.6400 -1.0965 C 0 0 0 0 0 0 2.8623 -9.5738 -3.6982 H 0 0 0 0 0 0 2.7079 -11.1663 -4.4472 H 0 0 0 0 0 0 1.2590 -10.2842 -3.9529 H 0 0 0 0 0 0 1.8883 -8.6651 0.5422 H 0 0 0 0 0 0 3.2038 -6.4813 2.6443 H 0 0 0 0 0 0 1.4962 -6.6741 2.9905 H 0 0 0 0 0 0 1.6434 -3.5258 -1.8804 H 0 0 0 0 0 0 1.2197 -5.0405 -1.4469 H 0 0 0 0 0 0 -0.3224 -0.7359 1.6889 H 0 0 0 0 0 0 -0.9570 1.4621 0.7131 H 0 0 0 0 0 0 -0.0048 2.1716 -1.4774 H 0 0 0 0 0 0 1.5882 0.6805 -2.6789 H 0 0 0 0 0 0 3.0663 -14.3705 2.8575 H 0 0 0 0 0 0 1.5528 -14.8808 2.1786 H 0 0 0 0 0 0 4.1591 -14.8506 0.5737 H 0 0 0 0 0 0 3.7201 -16.2060 1.5714 H 0 0 0 0 0 0 3.0989 -16.3327 -0.9333 H 0 0 0 0 0 0 1.9341 -16.8734 0.2401 H 0 0 0 0 0 0 0.9678 -15.5068 -1.6032 H 0 0 0 0 0 0 0.5353 -14.9303 -0.0267 H 0 0 0 0 0 0 2.8285 -13.7414 -1.6672 H 0 0 0 0 0 0 1.1694 -13.2292 -1.7881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 32 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03438670 > 32.4013 > 9.83735e-05 > 1 $$$$ ZINC03440053 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.7634 -4.7436 -4.0081 C 0 0 0 0 0 0 -2.3235 -3.2706 -4.0505 C 0 0 0 0 0 0 -1.7111 -2.9333 -5.4172 C 0 0 0 0 0 0 -3.4737 -2.2844 -3.7159 C 0 0 0 0 0 0 -4.0714 -2.4929 -2.3718 N 0 0 0 0 0 0 -5.2386 -3.1910 -2.2828 C 0 0 0 0 0 0 -5.8490 -3.6453 -3.2542 O 0 0 0 0 0 0 -5.7774 -3.4201 -0.9013 C 0 0 0 0 0 0 -6.9648 -4.1536 -0.6838 C 0 0 0 0 0 0 -7.4397 -4.3535 0.6274 C 0 0 0 0 0 0 -6.7297 -3.8218 1.7206 C 0 0 0 0 0 0 -5.5458 -3.0903 1.5025 C 0 0 0 0 0 0 -5.0649 -2.8867 0.1920 C 0 0 0 0 0 0 -3.8904 -2.1549 -0.0014 N 0 0 0 0 0 0 -3.4347 -1.9669 -1.2048 C 0 0 0 0 0 0 -1.9133 -0.9964 -1.5334 S 0 0 0 0 0 0 -1.3471 -0.6150 0.1503 C 0 0 0 0 0 0 -0.0080 0.1062 0.1589 C 0 0 0 0 0 0 0.0749 1.4160 0.4612 C 0 0 0 0 0 0 1.3546 2.1575 0.4573 C 0 0 0 0 0 0 1.4151 3.3502 0.7418 O 0 0 0 0 0 0 2.4656 1.4384 0.1169 O 0 0 0 0 0 0 2.4308 0.0973 -0.1975 C 0 0 0 0 0 0 1.2188 -0.6334 -0.1912 C 0 0 0 0 0 0 1.2358 -2.0111 -0.5139 C 0 0 0 0 0 0 2.4468 -2.6429 -0.8471 C 0 0 0 0 0 0 3.6504 -1.9193 -0.8335 C 0 0 0 0 0 0 3.6426 -0.5486 -0.5201 C 0 0 0 0 0 0 4.8183 -2.5704 -1.1000 O 0 0 0 0 0 0 2.4674 -3.9544 -1.2145 O 0 0 0 0 0 0 -7.3095 -4.0658 3.3265 Cl 0 0 0 0 0 0 -1.9488 -5.4075 -4.2989 H 0 0 0 0 0 0 -3.0755 -5.0436 -3.0079 H 0 0 0 0 0 0 -3.5986 -4.9280 -4.6854 H 0 0 0 0 0 0 -1.5282 -3.1552 -3.3141 H 0 0 0 0 0 0 -1.3418 -1.9074 -5.4424 H 0 0 0 0 0 0 -0.8689 -3.5874 -5.6454 H 0 0 0 0 0 0 -2.4424 -3.0432 -6.2190 H 0 0 0 0 0 0 -4.2317 -2.3749 -4.4963 H 0 0 0 0 0 0 -3.1490 -1.2518 -3.8415 H 0 0 0 0 0 0 -7.5111 -4.5636 -1.5220 H 0 0 0 0 0 0 -8.3476 -4.9143 0.7959 H 0 0 0 0 0 0 -5.0087 -2.6857 2.3479 H 0 0 0 0 0 0 -1.2841 -1.5224 0.7523 H 0 0 0 0 0 0 -2.1083 0.0113 0.6177 H 0 0 0 0 0 0 -0.8104 1.9808 0.7124 H 0 0 0 0 0 0 0.3292 -2.5961 -0.5289 H 0 0 0 0 0 0 4.5684 0.0079 -0.5129 H 0 0 0 0 0 0 4.8145 -3.4439 -0.7354 H 0 0 0 0 0 0 3.1415 -4.1117 -1.8605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03440053 > -0.103784 > 6.64729e-05 > 1 $$$$ ZINC03442864 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.6000 4.3514 2.0905 C 0 0 0 0 0 0 -1.5438 3.2575 2.4760 C 0 0 0 0 0 0 -2.2470 3.0811 3.6304 C 0 0 0 0 0 0 -3.0068 1.8821 3.5226 C 0 0 0 0 0 0 -2.7285 1.3337 2.2898 C 0 0 0 0 0 0 -1.8470 2.1960 1.6331 N 0 0 0 0 0 0 -1.3140 2.0306 0.2808 C 0 0 0 0 0 0 0.1200 1.5150 0.2674 C 0 0 0 0 0 0 0.5407 0.5027 1.1732 C 0 0 0 0 0 0 1.8701 0.0227 1.1594 C 0 0 0 0 0 0 2.7556 0.5764 0.2224 C 0 0 0 0 0 0 2.3538 1.5566 -0.6605 C 0 0 0 0 0 0 1.0400 2.0504 -0.6674 C 0 0 0 0 0 0 3.3978 1.9133 -1.4504 O 0 0 0 0 0 0 4.4808 1.1203 -1.0354 C 0 0 0 0 0 0 4.0648 0.2863 0.0153 O 0 0 0 0 0 0 -3.2113 0.0639 1.6428 C 0 0 0 0 0 0 -3.9437 1.2962 4.5218 C 0 0 0 0 0 0 -4.6416 0.3061 4.2948 O 0 0 0 0 0 0 -4.0007 2.0159 5.8697 C 0 0 0 0 0 0 -5.1183 1.2309 7.0744 S 0 0 0 0 0 0 -4.8638 2.3579 8.4012 C 0 0 0 0 0 0 -4.0574 3.4142 8.3753 N 0 0 0 0 0 0 -4.1587 4.0236 9.6356 C 0 0 0 0 0 0 -5.0492 3.2941 10.3984 C 0 0 0 0 0 0 -5.4715 2.2572 9.5912 N 0 0 0 0 0 0 -6.3761 1.2194 9.8609 N 0 0 0 0 0 0 -3.3935 5.2342 9.9726 C 0 0 0 0 0 0 -3.5247 5.8289 11.2461 C 0 0 0 0 0 0 -2.7945 6.9888 11.5764 C 0 0 0 0 0 0 -1.9236 7.5653 10.6318 C 0 0 0 0 0 0 -1.7850 6.9800 9.3584 C 0 0 0 0 0 0 -2.5174 5.8204 9.0330 C 0 0 0 0 0 0 -0.9766 4.9125 1.2355 H 0 0 0 0 0 0 -0.4635 5.0533 2.9132 H 0 0 0 0 0 0 0.3810 3.9501 1.8346 H 0 0 0 0 0 0 -2.2215 3.7566 4.4736 H 0 0 0 0 0 0 -1.3662 2.9946 -0.2256 H 0 0 0 0 0 0 -1.9493 1.3645 -0.3007 H 0 0 0 0 0 0 -0.1560 0.0961 1.8924 H 0 0 0 0 0 0 2.1972 -0.7424 1.8476 H 0 0 0 0 0 0 0.7512 2.8178 -1.3700 H 0 0 0 0 0 0 4.8288 0.5105 -1.8700 H 0 0 0 0 0 0 5.2940 1.7613 -0.6931 H 0 0 0 0 0 0 -3.4303 -0.7061 2.3813 H 0 0 0 0 0 0 -4.1203 0.2433 1.0688 H 0 0 0 0 0 0 -2.4648 -0.3710 0.9798 H 0 0 0 0 0 0 -2.9960 2.0530 6.2901 H 0 0 0 0 0 0 -4.3240 3.0433 5.7049 H 0 0 0 0 0 0 -5.4079 3.4147 11.4105 H 0 0 0 0 0 0 -7.1698 1.3736 9.2558 H 0 0 0 0 0 0 -5.9335 0.3721 9.5329 H 0 0 0 0 0 0 -4.1899 5.3926 11.9746 H 0 0 0 0 0 0 -2.9038 7.4344 12.5546 H 0 0 0 0 0 0 -1.3625 8.4548 10.8832 H 0 0 0 0 0 0 -1.1183 7.4173 8.6295 H 0 0 0 0 0 0 -2.4090 5.3734 8.0563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03442864 > 32.6699 > 6.88797e-05 > 1 $$$$ ZINC03449194 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.3917 4.2600 -9.4809 C 0 0 0 0 0 0 2.1110 3.5426 -8.3835 C 0 0 0 0 0 0 1.6512 3.1236 -7.1706 C 0 0 0 0 0 0 2.7188 2.4921 -6.4721 C 0 0 0 0 0 0 3.8313 2.5593 -7.2821 C 0 0 0 0 0 0 3.4497 3.1834 -8.4725 N 0 0 0 0 0 0 4.3005 3.4320 -9.6365 C 0 0 0 0 0 0 4.7772 4.8767 -9.7250 C 0 0 0 0 0 0 5.1863 5.5837 -8.5610 C 0 0 0 0 0 0 5.6306 6.9230 -8.6434 C 0 0 0 0 0 0 5.6561 7.5268 -9.9097 C 0 0 0 0 0 0 5.2631 6.8464 -11.0429 C 0 0 0 0 0 0 4.8179 5.5164 -10.9884 C 0 0 0 0 0 0 5.3846 7.6561 -12.1249 O 0 0 0 0 0 0 5.8701 8.8801 -11.6351 C 0 0 0 0 0 0 6.0367 8.7856 -10.2436 O 0 0 0 0 0 0 5.2436 2.0890 -7.0620 C 0 0 0 0 0 0 2.6858 1.8587 -5.1249 C 0 0 0 0 0 0 3.6399 1.2496 -4.6383 O 0 0 0 0 0 0 1.3668 1.9983 -4.3632 C 0 0 0 0 0 0 1.4056 1.2570 -2.6976 S 0 0 0 0 0 0 -0.2490 1.6186 -2.2240 C 0 0 0 0 0 0 -1.1468 2.2864 -2.9509 N 0 0 0 0 0 0 -2.2982 2.3421 -2.1735 N 0 0 0 0 0 0 -2.0294 1.6973 -1.0281 C 0 0 0 0 0 0 -0.7594 1.2486 -1.0428 N 0 0 0 0 0 0 -0.0611 0.5634 -0.0198 N 0 0 0 0 0 0 -3.0067 1.5528 0.0518 C 0 0 0 0 0 0 -3.8879 2.6184 0.3434 C 0 0 0 0 0 0 -4.8340 2.4993 1.3809 C 0 0 0 0 0 0 -4.9058 1.3107 2.1326 C 0 0 0 0 0 0 -4.0355 0.2431 1.8444 C 0 0 0 0 0 0 -3.0911 0.3625 0.8083 C 0 0 0 0 0 0 -4.1076 -0.9005 2.5640 F 0 0 0 0 0 0 1.8861 5.2010 -9.7239 H 0 0 0 0 0 0 1.3453 3.6519 -10.3841 H 0 0 0 0 0 0 0.3684 4.4932 -9.1861 H 0 0 0 0 0 0 0.6367 3.2560 -6.8222 H 0 0 0 0 0 0 5.1584 2.7617 -9.6320 H 0 0 0 0 0 0 3.7359 3.1723 -10.5322 H 0 0 0 0 0 0 5.1505 5.1020 -7.5943 H 0 0 0 0 0 0 5.9381 7.4673 -7.7630 H 0 0 0 0 0 0 4.5164 5.0066 -11.8912 H 0 0 0 0 0 0 6.8284 9.1076 -12.1033 H 0 0 0 0 0 0 5.1588 9.6743 -11.8647 H 0 0 0 0 0 0 5.3700 1.0653 -7.4142 H 0 0 0 0 0 0 5.9722 2.7201 -7.5688 H 0 0 0 0 0 0 5.5174 2.1151 -6.0082 H 0 0 0 0 0 0 0.5769 1.5256 -4.9467 H 0 0 0 0 0 0 1.1229 3.0572 -4.2788 H 0 0 0 0 0 0 0.7314 0.1174 -0.4641 H 0 0 0 0 0 0 0.3111 1.2661 0.6032 H 0 0 0 0 0 0 -3.8379 3.5312 -0.2346 H 0 0 0 0 0 0 -5.5050 3.3178 1.5980 H 0 0 0 0 0 0 -5.6292 1.2115 2.9286 H 0 0 0 0 0 0 -2.4388 -0.4711 0.5954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 18 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 39 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 M END > ZINC03449194 > 49.0646 > 0.000106603 > 1 $$$$ ZINC03455157 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.8865 4.7527 4.7558 C 0 0 0 0 0 0 -1.8844 3.2433 4.6074 C 0 0 0 0 0 0 -1.5039 2.6521 3.3842 C 0 0 0 0 0 0 -1.5031 1.2486 3.2301 C 0 0 0 0 0 0 -1.8735 0.4355 4.3284 C 0 0 0 0 0 0 -2.2537 1.0244 5.5492 C 0 0 0 0 0 0 -2.2622 2.4235 5.6916 C 0 0 0 0 0 0 -2.8125 3.2379 7.4574 Br 0 0 0 0 0 0 -1.0920 0.7373 1.9693 N 0 0 0 0 0 0 -1.2624 -0.4890 1.4412 C 0 0 0 0 0 0 -1.8303 -1.4203 2.0051 O 0 0 0 0 0 0 -0.6924 -0.7056 0.0423 C 0 0 0 0 0 0 -1.0223 0.6780 -1.0919 S 0 0 0 0 0 0 -0.0838 0.1603 -2.5772 C 0 0 0 0 0 0 0.5779 -0.9572 -2.6294 N 0 0 0 0 0 0 1.3129 -1.2755 -3.7743 C 0 0 0 0 0 0 2.0166 -2.4962 -3.8248 C 0 0 0 0 0 0 2.7712 -2.8341 -4.9651 C 0 0 0 0 0 0 2.8269 -1.9522 -6.0615 C 0 0 0 0 0 0 2.1257 -0.7316 -6.0166 C 0 0 0 0 0 0 1.3687 -0.3938 -4.8735 C 0 0 0 0 0 0 0.6037 0.8934 -4.7918 C 0 0 0 0 0 0 0.6458 1.6939 -5.7305 O 0 0 0 0 0 0 -0.1226 1.0952 -3.6575 N 0 0 0 0 0 0 -0.9609 2.3170 -3.5753 C 0 0 0 0 0 0 -0.2207 3.4932 -2.9049 C 0 0 0 0 0 0 -1.0767 4.7634 -2.8374 C 0 0 0 0 0 0 -0.3773 5.7458 -2.1046 O 0 0 0 0 0 0 -2.8873 5.1060 5.0064 H 0 0 0 0 0 0 -1.2082 5.0546 5.5544 H 0 0 0 0 0 0 -1.5716 5.2492 3.8379 H 0 0 0 0 0 0 -1.2162 3.2867 2.5585 H 0 0 0 0 0 0 -1.8690 -0.6421 4.2650 H 0 0 0 0 0 0 -2.5385 0.4005 6.3833 H 0 0 0 0 0 0 -0.6635 1.4053 1.3477 H 0 0 0 0 0 0 -1.1111 -1.6197 -0.3809 H 0 0 0 0 0 0 0.3835 -0.8585 0.1309 H 0 0 0 0 0 0 1.9806 -3.1781 -2.9872 H 0 0 0 0 0 0 3.3082 -3.7709 -4.9977 H 0 0 0 0 0 0 3.4061 -2.2110 -6.9364 H 0 0 0 0 0 0 2.1677 -0.0550 -6.8590 H 0 0 0 0 0 0 -1.2713 2.6331 -4.5733 H 0 0 0 0 0 0 -1.9162 2.1248 -3.0883 H 0 0 0 0 0 0 0.0888 3.2183 -1.8967 H 0 0 0 0 0 0 0.6972 3.7104 -3.4542 H 0 0 0 0 0 0 -1.2907 5.1346 -3.8411 H 0 0 0 0 0 0 -2.0315 4.5639 -2.3486 H 0 0 0 0 0 0 -0.8466 6.5660 -2.1598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03455157 > 4.65515 > 7.29263e-05 > 1 $$$$ ZINC03455249 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -11.0756 -4.1391 0.1369 C 0 0 0 0 0 0 -9.7090 -3.4900 0.2207 C 0 0 0 0 0 0 -9.5861 -2.1529 0.6498 C 0 0 0 0 0 0 -8.3181 -1.5441 0.7270 C 0 0 0 0 0 0 -7.1580 -2.2704 0.3666 C 0 0 0 0 0 0 -7.2861 -3.6099 -0.0567 C 0 0 0 0 0 0 -8.5539 -4.2166 -0.1327 C 0 0 0 0 0 0 -5.6366 -4.6665 -0.5646 Br 0 0 0 0 0 0 -5.8382 -1.7519 0.4235 N 0 0 0 0 0 0 -5.4045 -0.4834 0.5088 C 0 0 0 0 0 0 -6.1387 0.4961 0.6045 O 0 0 0 0 0 0 -3.8897 -0.2777 0.4954 C 0 0 0 0 0 0 -2.9660 -1.6356 -0.2932 S 0 0 0 0 0 0 -1.2321 -1.1370 0.0151 C 0 0 0 0 0 0 -0.9199 -0.0093 0.5808 N 0 0 0 0 0 0 0.4227 0.3025 0.8101 C 0 0 0 0 0 0 0.7510 1.5332 1.4144 C 0 0 0 0 0 0 2.0972 1.8674 1.6595 C 0 0 0 0 0 0 3.1231 0.9715 1.3018 C 0 0 0 0 0 0 2.8010 -0.2594 0.6979 C 0 0 0 0 0 0 1.4512 -0.5935 0.4518 C 0 0 0 0 0 0 1.0700 -1.8938 -0.1912 C 0 0 0 0 0 0 1.9470 -2.7051 -0.5015 O 0 0 0 0 0 0 -0.2596 -2.0972 -0.4041 N 0 0 0 0 0 0 -0.6770 -3.3585 -1.0667 C 0 0 0 0 0 0 -1.0289 -4.4636 -0.0484 C 0 0 0 0 0 0 -1.5425 -5.7426 -0.7195 C 0 0 0 0 0 0 -1.8811 -6.6765 0.2824 O 0 0 0 0 0 0 -11.7372 -3.7533 0.9133 H 0 0 0 0 0 0 -11.5304 -3.9360 -0.8330 H 0 0 0 0 0 0 -11.0054 -5.2199 0.2636 H 0 0 0 0 0 0 -10.4638 -1.5849 0.9247 H 0 0 0 0 0 0 -8.2614 -0.5221 1.0705 H 0 0 0 0 0 0 -8.6308 -5.2418 -0.4636 H 0 0 0 0 0 0 -5.1123 -2.4433 0.2921 H 0 0 0 0 0 0 -3.5534 -0.1627 1.5262 H 0 0 0 0 0 0 -3.6616 0.6553 -0.0213 H 0 0 0 0 0 0 -0.0304 2.2259 1.6929 H 0 0 0 0 0 0 2.3421 2.8119 2.1230 H 0 0 0 0 0 0 4.1560 1.2271 1.4902 H 0 0 0 0 0 0 3.5887 -0.9474 0.4235 H 0 0 0 0 0 0 -1.4905 -3.1997 -1.7734 H 0 0 0 0 0 0 0.1174 -3.7339 -1.7148 H 0 0 0 0 0 0 -0.1475 -4.6999 0.5504 H 0 0 0 0 0 0 -1.7836 -4.1079 0.6533 H 0 0 0 0 0 0 -2.4243 -5.5320 -1.3270 H 0 0 0 0 0 0 -0.7813 -6.1677 -1.3757 H 0 0 0 0 0 0 -2.2057 -7.4657 -0.1265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03455249 > 1.51756 > 9.75671e-05 > 1 $$$$ ZINC03457452 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.7467 4.6291 -3.2359 C 0 0 0 0 0 0 1.9192 4.3138 -2.1186 C 0 0 0 0 0 0 1.1666 3.1816 -2.3072 C 0 0 0 0 0 0 1.4881 2.4652 -3.8674 S 0 0 0 0 0 0 2.6201 3.7276 -4.2593 C 0 0 0 0 0 0 0.1668 2.5748 -1.3694 C 0 0 0 0 0 0 -1.1485 2.2811 -2.0301 C 0 0 0 0 0 0 -1.6098 1.0380 -2.1709 N 0 0 0 0 0 0 -2.7795 1.1628 -2.8756 N 0 0 0 0 0 0 -2.9271 2.4686 -3.1081 C 0 0 0 0 0 0 -1.9565 3.2344 -2.5535 N 0 0 0 0 0 0 -1.7651 4.6892 -2.5408 C 0 0 0 0 0 0 -2.9324 5.4581 -1.8857 C 0 0 0 0 0 0 -2.6305 6.9654 -1.8267 C 0 0 0 0 0 0 -2.2955 7.5244 -3.2205 C 0 0 0 0 0 0 -1.1310 6.7567 -3.8675 C 0 0 0 0 0 0 -1.4345 5.2530 -3.9344 C 0 0 0 0 0 0 -4.2764 3.1073 -4.0507 S 0 0 0 0 0 0 -4.2022 1.9274 -5.4395 C 0 0 0 0 0 0 -2.9184 2.0387 -6.2630 C 0 0 0 0 0 0 -2.3403 1.0183 -6.6274 O 0 0 0 0 0 0 -2.5400 3.2869 -6.5856 N 0 0 0 0 0 0 -1.4040 3.7210 -7.1957 C 0 0 0 0 0 0 -1.1928 4.9874 -7.7113 C 0 0 0 0 0 0 0.1322 5.1692 -8.2241 C 0 0 0 0 0 0 0.9089 4.0474 -8.1307 C 0 0 0 0 0 0 0.0427 2.7421 -7.3839 S 0 0 0 0 0 0 -2.2239 6.0729 -7.7031 C 0 0 0 0 0 0 -3.1343 6.1376 -6.8834 O 0 0 0 0 0 0 -2.1460 6.9440 -8.7020 N 0 0 0 0 0 0 3.3946 5.4939 -3.2488 H 0 0 0 0 0 0 1.8983 4.9290 -1.2306 H 0 0 0 0 0 0 3.1186 3.7174 -5.2176 H 0 0 0 0 0 0 0.5701 1.6449 -0.9668 H 0 0 0 0 0 0 -0.0070 3.2267 -0.5136 H 0 0 0 0 0 0 -0.9005 4.8959 -1.9138 H 0 0 0 0 0 0 -3.8576 5.3131 -2.4413 H 0 0 0 0 0 0 -3.1153 5.0787 -0.8797 H 0 0 0 0 0 0 -1.7950 7.1468 -1.1493 H 0 0 0 0 0 0 -3.4858 7.4981 -1.4092 H 0 0 0 0 0 0 -2.0489 8.5842 -3.1485 H 0 0 0 0 0 0 -3.1750 7.4567 -3.8635 H 0 0 0 0 0 0 -0.2146 6.9217 -3.2993 H 0 0 0 0 0 0 -0.9459 7.1396 -4.8716 H 0 0 0 0 0 0 -0.5867 4.7230 -4.3711 H 0 0 0 0 0 0 -2.2776 5.0994 -4.6031 H 0 0 0 0 0 0 -4.3076 0.9088 -5.0643 H 0 0 0 0 0 0 -5.0515 2.1053 -6.0980 H 0 0 0 0 0 0 -3.1796 4.0191 -6.2997 H 0 0 0 0 0 0 0.4703 6.1078 -8.6373 H 0 0 0 0 0 0 1.9320 3.8990 -8.4442 H 0 0 0 0 0 0 -1.4451 6.8318 -9.4144 H 0 0 0 0 0 0 -2.8457 7.6667 -8.7512 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03457452 > -13.042 > 9.95662e-05 > 1 $$$$ ZINC03461973 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.1598 -9.0010 -3.8151 C 0 0 0 0 0 0 -1.5236 -10.2523 -4.3992 C 0 0 0 0 0 0 -2.2892 -11.4349 -4.4818 C 0 0 0 0 0 0 -1.7312 -12.6099 -5.0165 C 0 0 0 0 0 0 -0.4032 -12.6081 -5.4761 C 0 0 0 0 0 0 0.3688 -11.4338 -5.3986 C 0 0 0 0 0 0 -0.1800 -10.2476 -4.8521 C 0 0 0 0 0 0 0.5447 -9.0277 -4.7623 N 0 0 0 0 0 0 1.8659 -8.7866 -4.8405 C 0 0 0 0 0 0 2.7258 -9.6433 -5.0298 O 0 0 0 0 0 0 2.2850 -7.3247 -4.6773 C 0 0 0 0 0 0 1.3266 -6.6471 -3.8699 O 0 0 0 0 0 0 1.4013 -5.3153 -3.7225 C 0 0 0 0 0 0 2.2509 -4.6187 -4.2760 O 0 0 0 0 0 0 0.3306 -4.7786 -2.8368 C 0 0 0 0 0 0 -0.4668 -5.6279 -2.0326 C 0 0 0 0 0 0 -1.4630 -5.0872 -1.1981 C 0 0 0 0 0 0 -1.6766 -3.6970 -1.1633 C 0 0 0 0 0 0 -0.9031 -2.8360 -1.9688 C 0 0 0 0 0 0 0.1096 -3.3837 -2.7919 C 0 0 0 0 0 0 -1.1554 -1.4413 -1.8723 N 0 0 0 0 0 0 -0.9403 -0.4874 -2.7940 C 0 0 0 0 0 0 -0.5021 -0.6921 -3.9224 O 0 0 0 0 0 0 -1.3057 0.9319 -2.3817 C 0 0 0 0 0 0 -2.9048 -14.3945 -5.1346 I 0 0 0 0 0 0 -2.1679 -8.1947 -4.5492 H 0 0 0 0 0 0 -3.1912 -9.1835 -3.5119 H 0 0 0 0 0 0 -1.6092 -8.6690 -2.9347 H 0 0 0 0 0 0 -3.3123 -11.4519 -4.1359 H 0 0 0 0 0 0 0.0245 -13.5084 -5.8918 H 0 0 0 0 0 0 1.3801 -11.4702 -5.7738 H 0 0 0 0 0 0 0.0009 -8.2089 -4.5391 H 0 0 0 0 0 0 2.3565 -6.8737 -5.6689 H 0 0 0 0 0 0 3.2721 -7.2750 -4.2140 H 0 0 0 0 0 0 -0.3127 -6.6971 -2.0322 H 0 0 0 0 0 0 -2.0622 -5.7396 -0.5795 H 0 0 0 0 0 0 -2.4464 -3.3004 -0.5173 H 0 0 0 0 0 0 0.7311 -2.7386 -3.3978 H 0 0 0 0 0 0 -1.6069 -1.1344 -1.0264 H 0 0 0 0 0 0 -2.3745 1.0105 -2.1838 H 0 0 0 0 0 0 -0.7560 1.2261 -1.4877 H 0 0 0 0 0 0 -1.0559 1.6331 -3.1787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03461973 > -17.8578 > 0.000116046 > 1 $$$$ ZINC03463664 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.5308 4.3828 1.4188 C 0 0 0 0 0 0 3.5873 2.9946 0.7440 C 0 0 1 0 0 0 2.2472 2.2485 0.7789 C 0 0 0 0 0 0 1.6046 1.9822 1.7929 O 0 0 0 0 0 0 1.8658 1.9805 -0.4706 N 0 0 0 0 0 0 2.6619 2.5816 -1.3574 C 0 0 0 0 0 0 2.5158 2.6067 -2.5755 O 0 0 0 0 0 0 3.6308 3.2141 -0.6958 N 0 0 0 0 0 0 0.6129 1.3079 -0.8174 C 0 0 0 0 0 0 0.8288 -0.2035 -0.9379 C 0 0 0 0 0 0 1.9703 -0.6586 -1.0084 O 0 0 0 0 0 0 -0.2885 -0.9491 -0.9799 N 0 0 0 0 0 0 -0.4160 -2.3641 -1.0739 C 0 0 0 0 0 0 -1.6309 -2.8739 -1.5756 C 0 0 0 0 0 0 -1.8455 -4.2697 -1.6788 C 0 0 0 0 0 0 -0.8263 -5.1521 -1.2588 C 0 0 0 0 0 0 0.3976 -4.6638 -0.7474 C 0 0 0 0 0 0 0.5889 -3.2643 -0.6487 C 0 0 0 0 0 0 1.3417 -5.5948 -0.3625 O 0 0 0 0 0 0 2.6275 -5.1318 0.0232 C 0 0 0 0 0 0 -1.0302 -6.5032 -1.3711 O 0 0 0 0 0 0 -1.4413 -7.1094 -0.1579 C 0 0 0 0 0 0 -3.0092 -4.8352 -2.1600 O 0 0 0 0 0 0 -4.0139 -3.9800 -2.6822 C 0 0 0 0 0 0 4.7361 2.0836 1.2518 C 0 0 0 0 0 0 5.6927 1.5855 0.3239 C 0 0 0 0 0 0 6.7473 0.7460 0.7261 C 0 0 0 0 0 0 6.8775 0.3806 2.0738 C 0 0 0 0 0 0 5.9485 0.8603 3.0108 C 0 0 0 0 0 0 4.8875 1.7012 2.6203 C 0 0 0 0 0 0 3.6614 2.3008 4.1147 Br 0 0 0 0 0 0 2.7548 5.0074 0.9743 H 0 0 0 0 0 0 3.3024 4.3360 2.4793 H 0 0 0 0 0 0 4.4788 4.9099 1.3119 H 0 0 0 0 0 0 4.3493 3.7463 -1.1575 H 0 0 0 0 0 0 0.2220 1.6842 -1.7642 H 0 0 0 0 0 0 -0.1491 1.5109 -0.0630 H 0 0 0 0 0 0 -1.1515 -0.4304 -0.9910 H 0 0 0 0 0 0 -2.3942 -2.1780 -1.8853 H 0 0 0 0 0 0 1.5055 -2.8765 -0.2356 H 0 0 0 0 0 0 3.2728 -5.9875 0.2210 H 0 0 0 0 0 0 3.0951 -4.5426 -0.7671 H 0 0 0 0 0 0 2.5793 -4.5383 0.9371 H 0 0 0 0 0 0 -2.3687 -6.6663 0.2078 H 0 0 0 0 0 0 -1.6197 -8.1716 -0.3238 H 0 0 0 0 0 0 -0.6798 -7.0151 0.6172 H 0 0 0 0 0 0 -4.8362 -4.5850 -3.0641 H 0 0 0 0 0 0 -4.4189 -3.3239 -1.9108 H 0 0 0 0 0 0 -3.6358 -3.3784 -3.5100 H 0 0 0 0 0 0 5.6401 1.8226 -0.7276 H 0 0 0 0 0 0 7.4545 0.3779 -0.0041 H 0 0 0 0 0 0 7.6838 -0.2660 2.3887 H 0 0 0 0 0 0 6.0450 0.5814 4.0498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03463664 > 2_R_8_3_25_1 > -9.07422 > 0.00012393 > 1 > 2_R_8_3_25_1 $$$$ ZINC03463668 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.0906 4.7471 0.5968 C 0 0 0 0 0 0 -5.3206 3.2150 0.6152 C 0 0 2 0 0 0 -4.0877 2.5538 1.2281 C 0 0 0 0 0 0 -3.8073 2.5719 2.4272 O 0 0 0 0 0 0 -3.3912 1.9686 0.2518 N 0 0 0 0 0 0 -4.0412 2.0322 -0.9169 C 0 0 0 0 0 0 -3.6885 1.5222 -1.9763 O 0 0 0 0 0 0 -5.1748 2.7164 -0.7398 N 0 0 0 0 0 0 -2.1835 1.1738 0.4716 C 0 0 0 0 0 0 -0.9263 2.0253 0.2740 C 0 0 0 0 0 0 -1.0257 3.2161 -0.0239 O 0 0 0 0 0 0 0.2401 1.3863 0.4661 N 0 0 0 0 0 0 1.5666 1.8914 0.3542 C 0 0 0 0 0 0 1.9092 3.0036 -0.4498 C 0 0 0 0 0 0 3.2506 3.4486 -0.5378 C 0 0 0 0 0 0 4.2510 2.7498 0.1754 C 0 0 0 0 0 0 3.9302 1.6317 0.9760 C 0 0 0 0 0 0 2.5818 1.2068 1.0531 C 0 0 0 0 0 0 4.9716 1.0079 1.6330 O 0 0 0 0 0 0 4.6711 -0.0496 2.5303 C 0 0 0 0 0 0 5.5549 3.1682 0.1112 O 0 0 0 0 0 0 6.2353 2.7031 -1.0417 C 0 0 0 0 0 0 3.6498 4.5327 -1.2937 O 0 0 0 0 0 0 2.6491 5.3373 -1.9001 C 0 0 0 0 0 0 -6.6340 2.7645 1.3120 C 0 0 0 0 0 0 -7.4951 3.7488 1.8697 C 0 0 0 0 0 0 -8.6971 3.4049 2.5145 C 0 0 0 0 0 0 -9.0758 2.0590 2.6211 C 0 0 0 0 0 0 -8.2454 1.0656 2.0793 C 0 0 0 0 0 0 -7.0393 1.3981 1.4314 C 0 0 0 0 0 0 -5.9816 -0.1723 0.7134 Br 0 0 0 0 0 0 -5.8734 5.2678 0.0449 H 0 0 0 0 0 0 -5.0485 5.1571 1.6072 H 0 0 0 0 0 0 -4.1415 5.0050 0.1223 H 0 0 0 0 0 0 -5.8484 2.8652 -1.4726 H 0 0 0 0 0 0 -2.1564 0.3273 -0.2168 H 0 0 0 0 0 0 -2.1814 0.7552 1.4793 H 0 0 0 0 0 0 0.1592 0.4351 0.7869 H 0 0 0 0 0 0 1.1388 3.5091 -1.0085 H 0 0 0 0 0 0 2.3098 0.3536 1.6539 H 0 0 0 0 0 0 3.9962 0.2779 3.3222 H 0 0 0 0 0 0 4.2340 -0.9020 2.0089 H 0 0 0 0 0 0 5.5920 -0.3906 3.0032 H 0 0 0 0 0 0 6.2383 1.6129 -1.0826 H 0 0 0 0 0 0 5.7827 3.0857 -1.9573 H 0 0 0 0 0 0 7.2711 3.0406 -1.0143 H 0 0 0 0 0 0 3.1210 6.1898 -2.3882 H 0 0 0 0 0 0 2.1014 4.7832 -2.6634 H 0 0 0 0 0 0 1.9470 5.7277 -1.1618 H 0 0 0 0 0 0 -7.2610 4.8004 1.8236 H 0 0 0 0 0 0 -9.3284 4.1778 2.9303 H 0 0 0 0 0 0 -9.9971 1.7884 3.1168 H 0 0 0 0 0 0 -8.5329 0.0275 2.1601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03463668 > 2_S_8_3_25_1 > -8.31629 > 9.27344e-05 > 1 > 2_S_8_3_25_1 $$$$ ZINC03478280 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -13.6724 3.6788 -1.9935 C 0 0 0 0 0 0 -12.2815 3.4086 -1.4580 C 0 0 0 0 0 0 -11.4371 2.4882 -2.1111 C 0 0 0 0 0 0 -10.1437 2.2378 -1.6121 C 0 0 0 0 0 0 -9.6794 2.9076 -0.4580 C 0 0 0 0 0 0 -10.5320 3.8254 0.1935 C 0 0 0 0 0 0 -11.8255 4.0771 -0.3040 C 0 0 0 0 0 0 -8.3358 2.6672 0.0717 C 0 0 0 0 0 0 -8.0642 2.6081 1.3841 N 0 0 0 0 0 0 -6.6977 2.3826 1.5065 N 0 0 0 0 0 0 -6.2243 2.3299 0.2611 C 0 0 0 0 0 0 -7.2024 2.5009 -0.6373 N 0 0 0 0 0 0 -7.0375 2.5512 -2.0425 N 0 0 0 0 0 0 -4.5406 2.0823 -0.2021 S 0 0 0 0 0 0 -3.7815 2.1667 1.4582 C 0 0 0 0 0 0 -2.2617 2.0065 1.4682 C 0 0 0 0 0 0 -1.6232 2.4261 2.4296 O 0 0 0 0 0 0 -1.7213 1.4034 0.3953 N 0 0 0 0 0 0 -0.3623 1.1165 0.0909 C 0 0 0 0 0 0 0.6505 1.0535 1.0792 C 0 0 0 0 0 0 1.9770 0.7454 0.7238 C 0 0 0 0 0 0 2.3052 0.4893 -0.6185 C 0 0 0 0 0 0 1.3051 0.5379 -1.6061 C 0 0 0 0 0 0 -0.0277 0.8468 -1.2600 C 0 0 0 0 0 0 -1.0834 0.8914 -2.3528 C 0 0 0 0 0 0 4.3211 0.0197 -1.1590 I 0 0 0 0 0 0 -14.3574 3.9364 -1.1851 H 0 0 0 0 0 0 -13.6489 4.5075 -2.7014 H 0 0 0 0 0 0 -14.0715 2.8016 -2.5037 H 0 0 0 0 0 0 -11.7783 1.9674 -2.9944 H 0 0 0 0 0 0 -9.5123 1.5203 -2.1154 H 0 0 0 0 0 0 -10.1911 4.3382 1.0820 H 0 0 0 0 0 0 -12.4647 4.7831 0.2068 H 0 0 0 0 0 0 -7.3366 3.4688 -2.3415 H 0 0 0 0 0 0 -6.0442 2.4846 -2.2192 H 0 0 0 0 0 0 -4.2080 1.3897 2.0934 H 0 0 0 0 0 0 -4.0309 3.1249 1.9163 H 0 0 0 0 0 0 -2.3896 1.1945 -0.3306 H 0 0 0 0 0 0 0.4338 1.2307 2.1218 H 0 0 0 0 0 0 2.7430 0.7029 1.4839 H 0 0 0 0 0 0 1.5727 0.3354 -2.6327 H 0 0 0 0 0 0 -1.5655 1.8694 -2.3787 H 0 0 0 0 0 0 -0.6471 0.7104 -3.3355 H 0 0 0 0 0 0 -1.8445 0.1301 -2.1801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03478280 > 12.3983 > 9.56205e-05 > 1 $$$$ ZINC03481512 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 2.2793 -0.8273 -4.0521 C 0 0 0 0 0 0 1.6565 -0.0439 -2.8797 C 0 0 0 0 0 0 0.5933 -0.9253 -2.1910 C 0 0 0 0 0 0 2.7281 0.4792 -1.8797 C 0 0 1 0 0 0 3.2946 -0.3691 -1.4917 H 0 0 0 0 0 0 3.7082 1.4779 -2.5365 C 0 0 0 0 0 0 3.3766 2.3655 -3.3216 O 0 0 0 0 0 0 4.9364 1.2949 -2.0506 O 0 0 0 0 0 0 5.9678 2.2333 -2.3219 C 0 0 0 0 0 0 7.0701 2.0909 -1.2686 C 0 0 0 0 0 0 8.2237 2.3840 -1.5756 O 0 0 0 0 0 0 6.6863 1.6797 -0.0445 N 0 0 0 0 0 0 7.4661 1.4413 1.1193 C 0 0 0 0 0 0 6.7791 1.3761 2.3487 C 0 0 0 0 0 0 7.4751 1.1237 3.5439 C 0 0 0 0 0 0 8.8681 0.9259 3.5218 C 0 0 0 0 0 0 9.5766 0.9741 2.2976 C 0 0 0 0 0 0 8.8658 1.2276 1.1015 C 0 0 0 0 0 0 11.0491 0.7505 2.2332 C 0 0 0 0 0 0 11.6893 0.7059 1.1845 O 0 0 0 0 0 0 11.7975 0.5692 3.5495 C 0 0 0 0 0 0 2.0592 1.1238 -0.7480 N 0 0 0 0 0 0 2.6497 1.5673 0.3706 C 0 0 0 0 0 0 3.8531 1.4446 0.5911 O 0 0 0 0 0 0 1.7324 2.2423 1.3466 C 0 0 0 0 0 0 0.8225 3.2205 0.8787 C 0 0 0 0 0 0 -0.0343 3.8912 1.7726 C 0 0 0 0 0 0 0.0137 3.5936 3.1463 C 0 0 0 0 0 0 0.9196 2.6275 3.6224 C 0 0 0 0 0 0 1.7804 1.9516 2.7348 C 0 0 0 0 0 0 3.0222 0.5519 3.5090 Br 0 0 0 0 0 0 2.8461 -1.6895 -3.6983 H 0 0 0 0 0 0 1.5108 -1.1951 -4.7329 H 0 0 0 0 0 0 2.9529 -0.2085 -4.6460 H 0 0 0 0 0 0 1.1366 0.8156 -3.3082 H 0 0 0 0 0 0 0.0153 -0.3767 -1.4477 H 0 0 0 0 0 0 -0.1219 -1.3160 -2.9159 H 0 0 0 0 0 0 1.0522 -1.7791 -1.6907 H 0 0 0 0 0 0 6.3777 2.0583 -3.3176 H 0 0 0 0 0 0 5.6014 3.2612 -2.2866 H 0 0 0 0 0 0 5.6834 1.5490 0.0684 H 0 0 0 0 0 0 5.7090 1.5213 2.3872 H 0 0 0 0 0 0 6.9343 1.0786 4.4783 H 0 0 0 0 0 0 9.3729 0.7301 4.4561 H 0 0 0 0 0 0 9.4147 1.2460 0.1708 H 0 0 0 0 0 0 11.4556 -0.3310 4.0589 H 0 0 0 0 0 0 12.8665 0.4727 3.3610 H 0 0 0 0 0 0 11.6395 1.4306 4.1976 H 0 0 0 0 0 0 1.0688 1.2769 -0.8381 H 0 0 0 0 0 0 0.7895 3.4771 -0.1709 H 0 0 0 0 0 0 -0.7225 4.6402 1.4059 H 0 0 0 0 0 0 -0.6402 4.1077 3.8362 H 0 0 0 0 0 0 0.9572 2.3972 4.6771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03481512 > 4_S_22_6_2_5 > -14.544 > 8.74132e-05 > 1 > 4_S_22_6_2_5 $$$$ ZINC03481530 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.1231 -7.3229 7.4141 C 0 0 0 0 0 0 7.0426 -5.9093 8.0167 C 0 0 0 0 0 0 8.2696 -5.6545 8.9206 C 0 0 0 0 0 0 6.8208 -4.8481 6.9031 C 0 0 1 0 0 0 6.0991 -5.2546 6.1925 H 0 0 0 0 0 0 6.2382 -3.5137 7.4279 C 0 0 0 0 0 0 6.5814 -2.9562 8.4692 O 0 0 0 0 0 0 5.3685 -3.0184 6.5452 O 0 0 0 0 0 0 4.8513 -1.7050 6.7047 C 0 0 0 0 0 0 4.3152 -1.2119 5.3593 C 0 0 0 0 0 0 3.2980 -0.5211 5.3411 O 0 0 0 0 0 0 5.0138 -1.5756 4.2667 N 0 0 0 0 0 0 4.7787 -1.2779 2.8962 C 0 0 0 0 0 0 3.9411 -0.2136 2.4516 C 0 0 0 0 0 0 3.7630 0.0423 1.0728 C 0 0 0 0 0 0 4.4410 -0.7781 0.1594 C 0 0 0 0 0 0 5.2603 -1.8032 0.5804 C 0 0 0 0 0 0 5.4545 -2.0787 1.9428 C 0 0 0 0 0 0 5.7928 -2.4318 -0.4983 O 0 0 0 0 0 0 5.2791 -1.7658 -1.6226 C 0 0 0 0 0 0 4.4325 -0.7290 -1.1966 O 0 0 0 0 0 0 8.0717 -4.6470 6.1694 N 0 0 0 0 0 0 8.2608 -3.8664 5.0969 C 0 0 0 0 0 0 7.3557 -3.2527 4.5346 O 0 0 0 0 0 0 9.6811 -3.7846 4.6246 C 0 0 0 0 0 0 10.7047 -3.4947 5.5576 C 0 0 0 0 0 0 12.0454 -3.3847 5.1410 C 0 0 0 0 0 0 12.3749 -3.5604 3.7848 C 0 0 0 0 0 0 11.3629 -3.8461 2.8492 C 0 0 0 0 0 0 10.0191 -3.9585 3.2581 C 0 0 0 0 0 0 8.6377 -4.4223 1.8530 Br 0 0 0 0 0 0 6.2323 -7.5534 6.8284 H 0 0 0 0 0 0 7.9868 -7.4351 6.7579 H 0 0 0 0 0 0 7.2009 -8.0805 8.1948 H 0 0 0 0 0 0 6.1603 -5.8937 8.6601 H 0 0 0 0 0 0 8.2368 -4.6709 9.3888 H 0 0 0 0 0 0 8.3092 -6.3848 9.7295 H 0 0 0 0 0 0 9.2099 -5.7305 8.3749 H 0 0 0 0 0 0 5.6189 -1.0034 7.0373 H 0 0 0 0 0 0 4.0541 -1.7065 7.4495 H 0 0 0 0 0 0 5.7944 -2.2043 4.4480 H 0 0 0 0 0 0 3.4286 0.4284 3.1515 H 0 0 0 0 0 0 3.1282 0.8459 0.7315 H 0 0 0 0 0 0 6.1049 -2.8878 2.2407 H 0 0 0 0 0 0 4.7161 -2.4688 -2.2377 H 0 0 0 0 0 0 6.1004 -1.3509 -2.2078 H 0 0 0 0 0 0 8.8831 -5.1059 6.5480 H 0 0 0 0 0 0 10.4627 -3.3353 6.5992 H 0 0 0 0 0 0 12.8202 -3.1570 5.8599 H 0 0 0 0 0 0 13.4020 -3.4741 3.4602 H 0 0 0 0 0 0 11.6140 -3.9847 1.8077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03481530 > 4_S_22_6_2_5 > -4.16633 > 7.09728e-05 > 1 > 4_S_22_6_2_5 $$$$ ZINC03489077 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 11.0039 2.1567 -6.0743 C 0 0 0 0 0 0 9.6302 2.4909 -6.6227 C 0 0 0 0 0 0 8.5309 1.6568 -6.3317 C 0 0 0 0 0 0 7.2459 1.9533 -6.8349 C 0 0 0 0 0 0 7.0686 3.1082 -7.6338 C 0 0 0 0 0 0 8.1658 3.9399 -7.9282 C 0 0 0 0 0 0 9.4438 3.6357 -7.4259 C 0 0 0 0 0 0 10.9959 4.8557 -7.8583 Br 0 0 0 0 0 0 6.1900 1.0801 -6.4620 N 0 0 0 0 0 0 4.9545 0.9485 -6.9788 C 0 0 0 0 0 0 4.5320 1.5704 -7.9514 O 0 0 0 0 0 0 4.0520 -0.0737 -6.2885 C 0 0 0 0 0 0 4.1087 0.1556 -4.8862 O 0 0 0 0 0 0 3.9105 -0.8478 -4.0279 C 0 0 0 0 0 0 3.6074 -2.0005 -4.3294 O 0 0 0 0 0 0 4.2410 -0.4483 -2.5813 C 0 0 1 0 0 0 4.4080 0.6301 -2.5968 H 0 0 0 0 0 0 3.0939 -0.7080 -1.5669 C 0 0 0 0 0 0 2.8371 -2.1962 -1.2486 C 0 0 0 0 0 0 3.3206 0.0820 -0.2650 C 0 0 0 0 0 0 5.4757 -1.0827 -2.1114 N 0 0 2 0 0 0 6.9841 -0.4842 -2.6618 S 0 0 0 0 0 0 6.9027 -0.3301 -4.1226 O 0 0 0 0 0 0 8.0153 -1.3354 -2.0570 O 0 0 0 0 0 0 7.0614 1.1396 -1.9094 C 0 0 0 0 0 0 6.9772 1.2501 -0.5084 C 0 0 0 0 0 0 7.0048 2.5244 0.0934 C 0 0 0 0 0 0 7.1133 3.6789 -0.7090 C 0 0 0 0 0 0 7.1928 3.5633 -2.1122 C 0 0 0 0 0 0 7.1643 2.2903 -2.7163 C 0 0 0 0 0 0 11.7112 2.0102 -6.8912 H 0 0 0 0 0 0 11.3694 2.9704 -5.4472 H 0 0 0 0 0 0 10.9872 1.2469 -5.4736 H 0 0 0 0 0 0 8.6796 0.7795 -5.7180 H 0 0 0 0 0 0 6.1012 3.3835 -8.0259 H 0 0 0 0 0 0 8.0271 4.8190 -8.5396 H 0 0 0 0 0 0 6.3956 0.4470 -5.6917 H 0 0 0 0 0 0 4.4016 -1.0702 -6.5664 H 0 0 0 0 0 0 3.0243 0.0286 -6.6396 H 0 0 0 0 0 0 2.1763 -0.3184 -2.0123 H 0 0 0 0 0 0 3.7047 -2.6668 -0.7857 H 0 0 0 0 0 0 2.0028 -2.3054 -0.5552 H 0 0 0 0 0 0 2.5814 -2.7708 -2.1382 H 0 0 0 0 0 0 3.4409 1.1480 -0.4610 H 0 0 0 0 0 0 2.4770 -0.0303 0.4166 H 0 0 0 0 0 0 4.2144 -0.2607 0.2574 H 0 0 0 0 0 0 5.4342 -2.0869 -2.2804 H 0 0 0 0 0 0 6.8918 0.3542 0.0899 H 0 0 0 0 0 0 6.9440 2.6159 1.1686 H 0 0 0 0 0 0 7.1363 4.6561 -0.2470 H 0 0 0 0 0 0 7.2753 4.4500 -2.7250 H 0 0 0 0 0 0 7.2201 2.1961 -3.7905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03489077 > 16_R_21_14_18_17 > -39.3938 > 7.8095e-05 > 1 > 16_R_21_14_18_17 > 21_R_22_16_47 $$$$ ZINC03491275 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1730 -2.1017 -0.7094 C 0 0 0 0 0 0 -0.4677 -0.7385 -0.4433 O 0 0 0 0 0 0 0.5672 0.1751 -0.4391 C 0 0 0 0 0 0 1.8924 -0.1536 -0.8255 C 0 0 0 0 0 0 2.9059 0.8255 -0.8347 C 0 0 0 0 0 0 2.6214 2.1552 -0.4527 C 0 0 0 0 0 0 1.3061 2.4914 -0.0740 C 0 0 0 0 0 0 0.2930 1.5126 -0.0588 C 0 0 0 0 0 0 -1.3660 2.0225 0.4247 S 0 0 0 0 0 0 -1.9165 1.0792 1.4084 O 0 0 0 0 0 0 -1.3947 3.4724 0.6704 O 0 0 0 0 0 0 -2.3036 1.7755 -1.0012 N 0 0 0 0 0 0 -2.0178 2.1247 -2.2669 C 0 0 0 0 0 0 -1.2230 3.2548 -2.5636 C 0 0 0 0 0 0 -0.9283 3.5846 -3.9005 C 0 0 0 0 0 0 -1.4313 2.7926 -4.9486 C 0 0 0 0 0 0 -2.2333 1.6730 -4.6603 C 0 0 0 0 0 0 -2.5279 1.3411 -3.3235 C 0 0 0 0 0 0 -1.0044 3.2605 -6.8651 Br 0 0 0 0 0 0 3.6753 3.2210 -0.4953 C 0 0 0 0 0 0 3.3918 4.3753 -0.8037 O 0 0 0 0 0 0 4.9021 2.8304 -0.1262 N 0 0 0 0 0 0 6.0781 3.6920 -0.0569 C 0 0 0 0 0 0 6.8147 3.6743 -1.4145 C 0 0 0 0 0 0 7.8643 4.7901 -1.5469 C 0 0 0 0 0 0 9.2680 4.4489 -1.0164 C 0 0 0 0 0 0 9.3297 3.6631 0.3050 C 0 0 0 0 0 0 8.2483 4.0255 1.3360 C 0 0 0 0 0 0 6.9432 3.2363 1.1339 C 0 0 0 0 0 0 0.1935 -2.2388 -1.7275 H 0 0 0 0 0 0 0.5575 -2.4989 -0.0031 H 0 0 0 0 0 0 -1.0837 -2.6916 -0.6060 H 0 0 0 0 0 0 2.1570 -1.1522 -1.1376 H 0 0 0 0 0 0 3.8988 0.5497 -1.1606 H 0 0 0 0 0 0 1.0684 3.5090 0.2042 H 0 0 0 0 0 0 -2.9389 1.0040 -0.8822 H 0 0 0 0 0 0 -0.8366 3.8857 -1.7762 H 0 0 0 0 0 0 -0.3184 4.4478 -4.1227 H 0 0 0 0 0 0 -2.6206 1.0702 -5.4682 H 0 0 0 0 0 0 -3.1423 0.4761 -3.1203 H 0 0 0 0 0 0 5.0093 1.8705 0.1571 H 0 0 0 0 0 0 5.7460 4.7132 0.1451 H 0 0 0 0 0 0 7.2585 2.6984 -1.6147 H 0 0 0 0 0 0 6.0775 3.8337 -2.2034 H 0 0 0 0 0 0 7.4962 5.6945 -1.0603 H 0 0 0 0 0 0 7.9624 5.0580 -2.5998 H 0 0 0 0 0 0 9.8199 5.3830 -0.9013 H 0 0 0 0 0 0 9.8121 3.8846 -1.7752 H 0 0 0 0 0 0 10.3131 3.8291 0.7475 H 0 0 0 0 0 0 9.2902 2.5932 0.0964 H 0 0 0 0 0 0 8.0628 5.1003 1.3534 H 0 0 0 0 0 0 8.6331 3.7769 2.3259 H 0 0 0 0 0 0 6.3481 3.3345 2.0434 H 0 0 0 0 0 0 7.1753 2.1739 1.0477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03491275 > 5.99894 > 5.74192e-05 > 1 $$$$ ZINC03503094 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.8382 -1.0518 -2.0680 C 0 0 0 0 0 0 3.6217 -0.7148 -0.5796 C 0 0 1 0 0 0 3.6977 -1.9668 0.2990 C 0 0 0 0 0 0 2.9194 -2.9200 0.2337 O 0 0 0 0 0 0 4.7281 -1.8432 1.1360 N 0 0 0 0 0 0 5.3415 -0.6660 0.9806 C 0 0 0 0 0 0 6.2627 -0.2268 1.6623 O 0 0 0 0 0 0 4.7865 -0.0274 -0.0505 N 0 0 0 0 0 0 5.0418 -2.7998 2.1978 C 0 0 0 0 0 0 6.0579 -3.8397 1.7148 C 0 0 0 0 0 0 6.5524 -3.7455 0.5917 O 0 0 0 0 0 0 6.3334 -4.8276 2.5828 N 0 0 0 0 0 0 7.2278 -5.9241 2.4342 C 0 0 0 0 0 0 7.0220 -7.0456 3.2672 C 0 0 0 0 0 0 7.8782 -8.1615 3.1897 C 0 0 0 0 0 0 8.9553 -8.1613 2.2836 C 0 0 0 0 0 0 9.1784 -7.0437 1.4588 C 0 0 0 0 0 0 8.3229 -5.9278 1.5346 C 0 0 0 0 0 0 10.7350 -7.0402 0.1728 Br 0 0 0 0 0 0 2.3021 0.0410 -0.3376 C 0 0 0 0 0 0 1.0800 -0.5296 -0.7547 C 0 0 0 0 0 0 -0.1373 0.1434 -0.5519 C 0 0 0 0 0 0 -0.1635 1.4124 0.0744 C 0 0 0 0 0 0 1.0500 1.9998 0.4968 C 0 0 0 0 0 0 2.2720 1.3123 0.2858 C 0 0 0 0 0 0 0.9646 3.2369 1.1027 O 0 0 0 0 0 0 2.1541 3.8509 1.5741 C 0 0 0 0 0 0 -1.3213 2.1265 0.3052 O 0 0 0 0 0 0 -2.5576 1.5634 -0.1054 C 0 0 0 0 0 0 3.8686 -0.1480 -2.6766 H 0 0 0 0 0 0 4.7746 -1.5901 -2.2240 H 0 0 0 0 0 0 3.0405 -1.6848 -2.4576 H 0 0 0 0 0 0 5.0955 0.8754 -0.3693 H 0 0 0 0 0 0 5.4485 -2.2826 3.0684 H 0 0 0 0 0 0 4.1348 -3.3070 2.5307 H 0 0 0 0 0 0 5.7916 -4.8178 3.4317 H 0 0 0 0 0 0 6.1999 -7.0661 3.9683 H 0 0 0 0 0 0 7.7093 -9.0188 3.8251 H 0 0 0 0 0 0 9.6156 -9.0139 2.2200 H 0 0 0 0 0 0 8.5345 -5.0838 0.8957 H 0 0 0 0 0 0 1.0654 -1.5019 -1.2270 H 0 0 0 0 0 0 -1.0418 -0.3405 -0.8858 H 0 0 0 0 0 0 3.1957 1.7633 0.6070 H 0 0 0 0 0 0 1.9048 4.8056 2.0371 H 0 0 0 0 0 0 2.6477 3.2381 2.3296 H 0 0 0 0 0 0 2.8490 4.0530 0.7580 H 0 0 0 0 0 0 -2.5856 1.4066 -1.1845 H 0 0 0 0 0 0 -2.7548 0.6195 0.4043 H 0 0 0 0 0 0 -3.3657 2.2493 0.1483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 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 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03503094 > 2_R_8_3_20_1 > -23.4538 > 0.000114519 > 1 > 2_R_8_3_20_1 $$$$ ZINC03503095 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0267 3.6894 -1.9457 C 0 0 0 0 0 0 -2.5495 3.7605 -0.4818 C 0 0 2 0 0 0 -3.6078 3.2184 0.4834 C 0 0 0 0 0 0 -4.0140 2.0552 0.4991 O 0 0 0 0 0 0 -3.9982 4.2047 1.2914 N 0 0 0 0 0 0 -3.3274 5.3327 1.0399 C 0 0 0 0 0 0 -3.4028 6.3826 1.6711 O 0 0 0 0 0 0 -2.5482 5.1391 -0.0251 N 0 0 0 0 0 0 -4.9184 4.0313 2.4157 C 0 0 0 0 0 0 -6.3564 4.3623 2.0036 C 0 0 0 0 0 0 -6.6088 4.6773 0.8406 O 0 0 0 0 0 0 -7.2696 4.2962 2.9872 N 0 0 0 0 0 0 -8.6715 4.5344 2.9267 C 0 0 0 0 0 0 -9.4292 4.4513 1.7324 C 0 0 0 0 0 0 -10.8190 4.6808 1.7528 C 0 0 0 0 0 0 -11.4674 4.9866 2.9641 C 0 0 0 0 0 0 -10.7247 5.0580 4.1563 C 0 0 0 0 0 0 -9.3354 4.8287 4.1378 C 0 0 0 0 0 0 -11.6506 5.4860 5.8986 Br 0 0 0 0 0 0 -1.2023 3.0446 -0.2717 C 0 0 0 0 0 0 -1.0692 1.6832 -0.6207 C 0 0 0 0 0 0 0.1519 1.0092 -0.4458 C 0 0 0 0 0 0 1.2781 1.6839 0.0829 C 0 0 0 0 0 0 1.1641 3.0472 0.4360 C 0 0 0 0 0 0 -0.0722 3.7171 0.2540 C 0 0 0 0 0 0 2.2932 3.6539 0.9477 O 0 0 0 0 0 0 2.2158 5.0117 1.3530 C 0 0 0 0 0 0 2.5045 1.0838 0.2814 O 0 0 0 0 0 0 2.6502 -0.2870 -0.0564 C 0 0 0 0 0 0 -3.1657 2.6590 -2.2739 H 0 0 0 0 0 0 -3.9838 4.1964 -2.0793 H 0 0 0 0 0 0 -2.3065 4.1552 -2.6183 H 0 0 0 0 0 0 -1.9588 5.8559 -0.4135 H 0 0 0 0 0 0 -4.8803 3.0051 2.7849 H 0 0 0 0 0 0 -4.6246 4.6739 3.2474 H 0 0 0 0 0 0 -6.8992 4.0996 3.9031 H 0 0 0 0 0 0 -8.9669 4.2055 0.7874 H 0 0 0 0 0 0 -11.3871 4.6191 0.8359 H 0 0 0 0 0 0 -12.5330 5.1630 2.9827 H 0 0 0 0 0 0 -8.7890 4.8906 5.0670 H 0 0 0 0 0 0 -1.9136 1.1371 -1.0176 H 0 0 0 0 0 0 0.1966 -0.0319 -0.7244 H 0 0 0 0 0 0 -0.1555 4.7568 0.5220 H 0 0 0 0 0 0 3.1825 5.3228 1.7487 H 0 0 0 0 0 0 1.9788 5.6657 0.5129 H 0 0 0 0 0 0 1.4768 5.1513 2.1432 H 0 0 0 0 0 0 1.9781 -0.9157 0.5291 H 0 0 0 0 0 0 2.4733 -0.4568 -1.1192 H 0 0 0 0 0 0 3.6701 -0.6034 0.1620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 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 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03503095 > 2_S_8_3_20_1 > -23.4443 > 8.0387e-05 > 1 > 2_S_8_3_20_1 $$$$ ZINC03503912 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.4011 11.9732 -1.6264 C 0 0 0 0 0 0 1.9540 11.4678 -1.7449 C 0 0 0 0 0 0 1.0200 12.2090 0.4545 C 0 0 0 0 0 0 0.8914 11.7365 1.9032 C 0 0 0 0 0 0 -0.3173 11.8190 2.6550 C 0 0 0 0 0 0 -1.5185 12.3645 2.1305 C 0 0 0 0 0 0 -2.6884 12.4182 2.9128 C 0 0 0 0 0 0 -2.6841 11.9312 4.2298 C 0 0 0 0 0 0 -1.5059 11.3901 4.7688 C 0 0 0 0 0 0 -0.3300 11.3321 3.9927 C 0 0 0 0 0 0 0.8322 10.7816 4.5661 C 0 0 0 0 0 0 2.0184 10.6999 3.8213 C 0 0 0 0 0 0 2.0455 11.1714 2.4982 C 0 0 0 0 0 0 3.1920 11.0509 1.7654 O 0 0 0 0 0 0 -4.3672 12.0052 5.3392 Br 0 0 0 0 0 0 0.3128 10.0330 -0.5425 C 0 0 0 0 0 0 0.9308 8.6757 -0.2224 C 0 0 0 0 0 0 2.1463 8.6372 -0.0443 O 0 0 0 0 0 0 0.1071 7.6148 -0.1689 N 0 0 0 0 0 0 0.4334 6.2640 0.1340 C 0 0 0 0 0 0 -0.4501 5.2606 -0.3161 C 0 0 0 0 0 0 -0.1943 3.9038 -0.0381 C 0 0 0 0 0 0 0.9478 3.5237 0.6967 C 0 0 0 0 0 0 1.8166 4.5318 1.1766 C 0 0 0 0 0 0 1.5627 5.8876 0.8986 C 0 0 0 0 0 0 1.1387 2.1366 0.9471 N 0 0 0 0 0 0 2.2648 1.4868 1.2903 C 0 0 0 0 0 0 3.3625 2.0176 1.4338 O 0 0 0 0 0 0 2.1321 -0.0169 1.4875 C 0 0 0 0 0 0 3.4807 12.9019 -1.0615 H 0 0 0 0 0 0 4.0431 11.2327 -1.1460 H 0 0 0 0 0 0 3.8204 12.1674 -2.6149 H 0 0 0 0 0 0 1.9716 10.5984 -2.4051 H 0 0 0 0 0 0 1.3222 12.2127 -2.2315 H 0 0 0 0 0 0 1.8154 12.9543 0.4458 H 0 0 0 0 0 0 0.1451 12.7216 0.0654 H 0 0 0 0 0 0 -1.5998 12.7646 1.1346 H 0 0 0 0 0 0 -3.5986 12.8384 2.5088 H 0 0 0 0 0 0 -1.5165 11.0210 5.7846 H 0 0 0 0 0 0 0.8195 10.4145 5.5833 H 0 0 0 0 0 0 2.8961 10.2648 4.2791 H 0 0 0 0 0 0 3.9183 10.6935 2.2672 H 0 0 0 0 0 0 -0.1369 10.0186 -1.5364 H 0 0 0 0 0 0 -0.4973 10.2094 0.1662 H 0 0 0 0 0 0 -0.8594 7.7660 -0.4148 H 0 0 0 0 0 0 -1.3301 5.5137 -0.8891 H 0 0 0 0 0 0 -0.8815 3.1549 -0.4046 H 0 0 0 0 0 0 2.6859 4.2893 1.7699 H 0 0 0 0 0 0 2.2519 6.6174 1.2951 H 0 0 0 0 0 0 0.3354 1.5472 0.7990 H 0 0 0 0 0 0 3.0878 -0.4444 1.7934 H 0 0 0 0 0 0 1.3989 -0.2411 2.2621 H 0 0 0 0 0 0 1.8275 -0.5009 0.5597 H 0 0 0 0 0 0 1.3715 11.0737 -0.4351 N 0 3 1 0 0 0 2.1148 10.5757 0.0616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 54 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03503912 > 54_S_16_3_2_55 > -14.4607 > 4.2388e-05 > 1 > 54_S_16_3_2_55 $$$$ ZINC03517269 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.2856 13.4802 -1.5394 C 0 0 0 0 0 0 6.3962 12.5987 -1.6133 O 0 0 0 0 0 0 6.2114 11.2877 -1.2325 C 0 0 0 0 0 0 4.9934 10.7622 -0.7427 C 0 0 0 0 0 0 4.8991 9.4061 -0.3788 C 0 0 0 0 0 0 6.0080 8.5338 -0.5051 C 0 0 0 0 0 0 7.2374 9.0703 -0.9711 C 0 0 0 0 0 0 7.3215 10.4300 -1.3366 C 0 0 0 0 0 0 8.4894 8.2150 -1.0886 C 0 0 0 0 0 0 8.4437 6.9659 -0.2042 C 0 0 0 0 0 0 7.1361 6.2056 -0.4321 C 0 0 0 0 0 0 5.8950 7.0568 -0.0763 C 0 0 2 0 0 0 4.6273 6.3876 -0.6151 C 0 0 0 0 0 0 4.3577 6.2406 -1.8081 O 0 0 0 0 0 0 3.8701 6.0179 0.4189 N 0 0 0 0 0 0 4.4069 6.4095 1.5801 C 0 0 0 0 0 0 3.8947 6.3025 2.6903 O 0 0 0 0 0 0 5.5951 6.9649 1.3388 N 0 0 0 0 0 0 2.5390 5.4247 0.2878 C 0 0 0 0 0 0 2.6209 3.8949 0.2958 C 0 0 0 0 0 0 3.6982 3.3346 0.4966 O 0 0 0 0 0 0 1.4661 3.2510 0.0568 N 0 0 0 0 0 0 1.2183 1.8508 0.0065 C 0 0 0 0 0 0 0.0673 1.4209 -0.6894 C 0 0 0 0 0 0 -0.2527 0.0512 -0.7661 C 0 0 0 0 0 0 0.5720 -0.9011 -0.1382 C 0 0 0 0 0 0 1.7135 -0.4830 0.5698 C 0 0 0 0 0 0 2.0351 0.8857 0.6467 C 0 0 0 0 0 0 2.8842 -1.8508 1.4840 Br 0 0 0 0 0 0 4.4664 13.1435 -2.1761 H 0 0 0 0 0 0 4.9283 13.5855 -0.5142 H 0 0 0 0 0 0 5.5874 14.4685 -1.8860 H 0 0 0 0 0 0 4.1154 11.3797 -0.6341 H 0 0 0 0 0 0 3.9548 9.0437 -0.0006 H 0 0 0 0 0 0 8.2555 10.8323 -1.7014 H 0 0 0 0 0 0 8.6015 7.9255 -2.1345 H 0 0 0 0 0 0 9.3669 8.8115 -0.8351 H 0 0 0 0 0 0 9.3004 6.3258 -0.4172 H 0 0 0 0 0 0 8.5210 7.2530 0.8452 H 0 0 0 0 0 0 7.1343 5.2659 0.1230 H 0 0 0 0 0 0 7.0923 5.9238 -1.4863 H 0 0 0 0 0 0 6.1730 7.3724 2.0545 H 0 0 0 0 0 0 2.0646 5.7576 -0.6368 H 0 0 0 0 0 0 1.8935 5.7501 1.1053 H 0 0 0 0 0 0 0.6831 3.8416 -0.1717 H 0 0 0 0 0 0 -0.5778 2.1359 -1.1797 H 0 0 0 0 0 0 -1.1309 -0.2703 -1.3070 H 0 0 0 0 0 0 0.3316 -1.9528 -0.1932 H 0 0 0 0 0 0 2.9111 1.1689 1.2105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 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 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03517269 > 12_R_18_13_6_11 > -18.6585 > 7.78291e-05 > 1 > 12_R_18_13_6_11 $$$$ ZINC03517270 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.2277 0.9512 2.4514 C 0 0 0 0 0 0 -6.4991 0.7917 1.2433 O 0 0 0 0 0 0 -5.1299 0.9380 1.2862 C 0 0 0 0 0 0 -4.3927 1.2152 2.4607 C 0 0 0 0 0 0 -2.9927 1.3464 2.4069 C 0 0 0 0 0 0 -2.2914 1.2098 1.1844 C 0 0 0 0 0 0 -3.0312 0.9244 0.0064 C 0 0 0 0 0 0 -4.4342 0.7937 0.0719 C 0 0 0 0 0 0 -2.3563 0.7160 -1.3426 C 0 0 0 0 0 0 -0.9115 1.2225 -1.4043 C 0 0 0 0 0 0 -0.1270 0.8148 -0.1523 C 0 0 0 0 0 0 -0.7612 1.3688 1.1444 C 0 0 1 0 0 0 -0.3641 2.8296 1.3914 C 0 0 0 0 0 0 -0.7037 3.7857 0.6925 O 0 0 0 0 0 0 0.3881 2.8880 2.4915 N 0 0 0 0 0 0 0.4950 1.6890 3.0722 C 0 0 0 0 0 0 1.0389 1.4457 4.1451 O 0 0 0 0 0 0 -0.1148 0.7848 2.3051 N 0 0 0 0 0 0 0.8764 4.1331 3.0852 C 0 0 0 0 0 0 2.2865 4.4613 2.5842 C 0 0 0 0 0 0 2.8586 3.6989 1.8050 O 0 0 0 0 0 0 2.8217 5.5958 3.0662 N 0 0 0 0 0 0 4.0925 6.1750 2.7918 C 0 0 0 0 0 0 4.8455 5.8945 1.6248 C 0 0 0 0 0 0 6.0885 6.5220 1.4109 C 0 0 0 0 0 0 6.5883 7.4406 2.3530 C 0 0 0 0 0 0 5.8409 7.7346 3.5076 C 0 0 0 0 0 0 4.5981 7.1084 3.7230 C 0 0 0 0 0 0 6.5475 9.0590 4.8577 Br 0 0 0 0 0 0 -6.9358 0.2074 3.1939 H 0 0 0 0 0 0 -7.0950 1.9507 2.8679 H 0 0 0 0 0 0 -8.2905 0.8166 2.2507 H 0 0 0 0 0 0 -4.8778 1.3328 3.4172 H 0 0 0 0 0 0 -2.4635 1.5625 3.3230 H 0 0 0 0 0 0 -4.9953 0.5734 -0.8246 H 0 0 0 0 0 0 -2.9463 1.1969 -2.1242 H 0 0 0 0 0 0 -2.3746 -0.3536 -1.5559 H 0 0 0 0 0 0 -0.9159 2.3097 -1.4925 H 0 0 0 0 0 0 -0.4226 0.8488 -2.3044 H 0 0 0 0 0 0 -0.0947 -0.2742 -0.1051 H 0 0 0 0 0 0 0.9100 1.1440 -0.2432 H 0 0 0 0 0 0 -0.1925 -0.1877 2.5515 H 0 0 0 0 0 0 0.2072 4.9598 2.8407 H 0 0 0 0 0 0 0.8919 4.0553 4.1736 H 0 0 0 0 0 0 2.2625 6.0751 3.7532 H 0 0 0 0 0 0 4.4862 5.2055 0.8742 H 0 0 0 0 0 0 6.6568 6.2982 0.5197 H 0 0 0 0 0 0 7.5411 7.9234 2.1914 H 0 0 0 0 0 0 4.0452 7.3515 4.6180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 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 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03517270 > 12_S_18_13_6_11 > -21.3349 > 8.02692e-05 > 1 > 12_S_18_13_6_11 $$$$ ZINC03520464 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.9979 9.9158 9.7520 C 0 0 0 0 0 0 4.6095 8.4727 10.0098 C 0 0 0 0 0 0 3.9873 7.7140 8.9960 C 0 0 0 0 0 0 3.6143 6.3717 9.2243 C 0 0 0 0 0 0 3.8874 5.7867 10.4844 C 0 0 0 0 0 0 4.5082 6.5426 11.4969 C 0 0 0 0 0 0 4.8681 7.8820 11.2647 C 0 0 0 0 0 0 5.7592 8.9401 12.7382 Br 0 0 0 0 0 0 3.0050 5.6772 8.1443 N 0 0 0 0 0 0 2.3273 4.5156 8.1314 C 0 0 0 0 0 0 2.1079 3.8268 9.1238 O 0 0 0 0 0 0 1.7921 4.0501 6.7765 C 0 0 0 0 0 0 2.1377 5.1788 5.3807 S 0 0 0 0 0 0 1.3529 4.2621 4.0949 C 0 0 0 0 0 0 0.7273 3.0882 4.2293 N 0 0 0 0 0 0 0.2753 2.7415 2.9587 N 0 0 0 0 0 0 0.6619 3.7309 2.1459 C 0 0 0 0 0 0 1.3218 4.6827 2.8234 N 0 0 0 0 0 0 1.8833 5.8757 2.3150 N 0 0 0 0 0 0 0.3999 3.7694 0.6726 C 0 0 0 0 0 0 1.3974 2.9343 -0.1113 C 0 0 0 0 0 0 1.0759 1.6116 -0.4860 C 0 0 0 0 0 0 2.0026 0.8351 -1.2088 C 0 0 0 0 0 0 3.2545 1.3771 -1.5589 C 0 0 0 0 0 0 3.5797 2.6949 -1.1824 C 0 0 0 0 0 0 2.6549 3.4715 -0.4590 C 0 0 0 0 0 0 2.9812 4.7348 -0.0959 F 0 0 0 0 0 0 4.4892 10.5750 10.4561 H 0 0 0 0 0 0 6.0732 10.0458 9.8784 H 0 0 0 0 0 0 4.7344 10.2304 8.7422 H 0 0 0 0 0 0 3.7913 8.1720 8.0374 H 0 0 0 0 0 0 3.6375 4.7589 10.7000 H 0 0 0 0 0 0 4.7120 6.0927 12.4571 H 0 0 0 0 0 0 3.0412 6.1290 7.2419 H 0 0 0 0 0 0 0.7139 3.9122 6.8674 H 0 0 0 0 0 0 2.2203 3.0706 6.5607 H 0 0 0 0 0 0 2.4375 6.2767 3.0594 H 0 0 0 0 0 0 2.5207 5.6115 1.5730 H 0 0 0 0 0 0 0.4177 4.7997 0.3166 H 0 0 0 0 0 0 -0.6106 3.4029 0.4912 H 0 0 0 0 0 0 0.1213 1.1846 -0.2120 H 0 0 0 0 0 0 1.7540 -0.1785 -1.4909 H 0 0 0 0 0 0 3.9665 0.7815 -2.1118 H 0 0 0 0 0 0 4.5401 3.1128 -1.4454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03520464 > 2.53876 > 0.000124152 > 1 $$$$ ZINC03525229 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.3973 -8.4478 0.6176 C 0 0 0 0 0 0 2.4962 -7.0480 0.7574 C 0 0 0 0 0 0 3.7189 -6.3861 0.4891 C 0 0 0 0 0 0 4.8446 -7.1447 0.1007 C 0 0 0 0 0 0 4.7446 -8.5426 -0.0277 C 0 0 0 0 0 0 3.5227 -9.1973 0.2216 C 0 0 0 0 0 0 6.1839 -9.4969 -0.5127 S 0 0 0 0 0 0 5.7379 -10.8341 -0.9311 O 0 0 0 0 0 0 7.0222 -8.6669 -1.3896 O 0 0 0 0 0 0 7.0399 -9.6939 0.9740 N 0 0 0 0 0 0 7.7963 -8.5851 1.5633 C 0 0 0 0 0 0 7.5148 -8.6702 3.0647 C 0 0 0 0 0 0 7.2380 -10.1538 3.2937 C 0 0 0 0 0 0 6.5239 -10.5881 2.0123 C 0 0 0 0 0 0 3.8546 -4.9027 0.6598 C 0 0 0 0 0 0 4.8959 -4.4121 1.0926 O 0 0 0 0 0 0 2.8009 -4.1784 0.2546 N 0 0 0 0 0 0 2.7430 -2.8276 0.3327 N 0 0 0 0 0 0 1.6934 -2.2438 -0.1249 C 0 0 0 0 0 0 1.5113 -0.7765 -0.0972 C 0 0 0 0 0 0 0.3029 -0.2686 -0.6248 C 0 0 0 0 0 0 0.0440 1.1140 -0.6380 C 0 0 0 0 0 0 0.9921 2.0136 -0.1227 C 0 0 0 0 0 0 2.2006 1.5261 0.4059 C 0 0 0 0 0 0 2.4677 0.1429 0.4229 C 0 0 0 0 0 0 3.6626 -0.2543 0.9513 O 0 0 0 0 0 0 -1.6941 1.8029 -1.3983 Br 0 0 0 0 0 0 1.4619 -8.9498 0.8216 H 0 0 0 0 0 0 1.6302 -6.4921 1.0881 H 0 0 0 0 0 0 5.7889 -6.6587 -0.1022 H 0 0 0 0 0 0 3.4606 -10.2708 0.1127 H 0 0 0 0 0 0 8.8553 -8.7317 1.3470 H 0 0 0 0 0 0 7.5019 -7.6239 1.1418 H 0 0 0 0 0 0 6.6265 -8.0846 3.3066 H 0 0 0 0 0 0 8.3399 -8.2931 3.6698 H 0 0 0 0 0 0 6.6491 -10.3433 4.1916 H 0 0 0 0 0 0 8.1807 -10.6945 3.3902 H 0 0 0 0 0 0 5.4462 -10.4514 2.1068 H 0 0 0 0 0 0 6.7123 -11.6305 1.7511 H 0 0 0 0 0 0 2.0063 -4.6483 -0.1501 H 0 0 0 0 0 0 0.8888 -2.8406 -0.5582 H 0 0 0 0 0 0 -0.4452 -0.9349 -1.0282 H 0 0 0 0 0 0 0.7921 3.0750 -0.1337 H 0 0 0 0 0 0 2.9308 2.2173 0.8019 H 0 0 0 0 0 0 3.7791 -1.1993 0.9173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 M END > ZINC03525229 > 14.5389 > 8.65566e-05 > 1 $$$$ ZINC03525296 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4603 -2.4198 -2.3842 C 0 0 0 0 0 0 4.2593 -1.4332 -2.9986 C 0 0 0 0 0 0 4.8424 -0.4002 -2.2254 C 0 0 0 0 0 0 4.6018 -0.3580 -0.8350 C 0 0 0 0 0 0 3.7915 -1.3351 -0.2289 C 0 0 0 0 0 0 3.2269 -2.3728 -0.9954 C 0 0 0 0 0 0 3.4820 -1.2569 1.5340 S 0 0 0 0 0 0 4.6553 -0.6546 2.1836 O 0 0 0 0 0 0 2.9720 -2.5645 1.9732 O 0 0 0 0 0 0 2.1750 -0.1223 1.6620 N 0 0 0 0 0 0 0.8073 -0.5427 1.3014 C 0 0 0 0 0 0 0.4002 -0.0008 -0.0800 C 0 0 0 0 0 0 0.5701 1.5215 -0.1461 C 0 0 0 0 0 0 2.0176 1.8958 0.1931 C 0 0 0 0 0 0 2.4423 1.3278 1.5610 C 0 0 0 0 0 0 5.6623 0.6810 -2.8625 C 0 0 0 0 0 0 5.5976 1.8402 -2.4570 O 0 0 0 0 0 0 6.4878 0.2766 -3.8391 N 0 0 0 0 0 0 7.3012 1.1113 -4.5288 N 0 0 0 0 0 0 8.0764 0.5976 -5.4160 C 0 0 0 0 0 0 9.0091 1.4026 -6.2337 C 0 0 0 0 0 0 9.7964 0.7096 -7.1806 C 0 0 0 0 0 0 10.7094 1.3949 -8.0025 C 0 0 0 0 0 0 10.8507 2.7881 -7.8903 C 0 0 0 0 0 0 10.0758 3.4943 -6.9530 C 0 0 0 0 0 0 9.1591 2.8156 -6.1261 C 0 0 0 0 0 0 8.4432 3.5689 -5.2402 O 0 0 0 0 0 0 11.8160 0.3717 -9.3449 Br 0 0 0 0 0 0 3.0171 -3.2074 -2.9772 H 0 0 0 0 0 0 4.4033 -1.4675 -4.0693 H 0 0 0 0 0 0 5.0242 0.4302 -0.2265 H 0 0 0 0 0 0 2.6125 -3.1192 -0.5124 H 0 0 0 0 0 0 0.1204 -0.1723 2.0632 H 0 0 0 0 0 0 0.7277 -1.6302 1.3250 H 0 0 0 0 0 0 -0.6361 -0.2683 -0.2896 H 0 0 0 0 0 0 1.0006 -0.4728 -0.8581 H 0 0 0 0 0 0 0.3087 1.8892 -1.1388 H 0 0 0 0 0 0 -0.1111 2.0017 0.5575 H 0 0 0 0 0 0 2.6812 1.5318 -0.5900 H 0 0 0 0 0 0 2.1294 2.9807 0.1965 H 0 0 0 0 0 0 1.8922 1.8331 2.3556 H 0 0 0 0 0 0 3.4972 1.5327 1.7481 H 0 0 0 0 0 0 6.5315 -0.7028 -4.0734 H 0 0 0 0 0 0 8.0608 -0.4801 -5.5883 H 0 0 0 0 0 0 9.7105 -0.3614 -7.2902 H 0 0 0 0 0 0 11.5523 3.3130 -8.5219 H 0 0 0 0 0 0 10.1841 4.5659 -6.8655 H 0 0 0 0 0 0 7.8550 3.0420 -4.7071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 M END > ZINC03525296 > 6.95353 > 6.86712e-05 > 1 $$$$ ZINC03533927 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -1.1630 2.0339 0.5833 C 0 0 0 0 0 0 -1.2486 3.4404 0.5779 C 0 0 0 0 0 0 -0.2639 4.2197 -0.0792 C 0 0 0 0 0 0 0.8007 3.5570 -0.7222 C 0 0 0 0 0 0 0.8869 2.1512 -0.7175 C 0 0 0 0 0 0 -0.0971 1.3760 -0.0680 C 0 0 0 0 0 0 0.0078 -0.0855 -0.0780 C 0 0 0 0 0 0 1.1789 -0.7340 0.0102 N 0 0 0 0 0 0 0.8948 -2.0942 -0.0408 N 0 0 0 0 0 0 -0.4302 -2.1850 -0.1665 C 0 0 0 0 0 0 -0.9988 -0.9732 -0.1940 N 0 0 0 0 0 0 -2.3801 -0.7132 -0.3618 N 0 0 0 0 0 0 -1.3662 -3.6752 -0.2956 S 0 0 0 0 0 0 -0.0097 -4.8837 -0.2124 C 0 0 0 0 0 0 -0.5091 -6.3189 -0.2775 C 0 0 0 0 0 0 -0.3557 -7.0568 -1.3934 C 0 0 0 0 0 0 -0.8406 -8.4492 -1.5044 C 0 0 0 0 0 0 -0.6903 -9.1096 -2.5291 O 0 0 0 0 0 0 -1.4656 -8.9598 -0.4029 O 0 0 0 0 0 0 -1.6453 -8.2467 0.7622 C 0 0 0 0 0 0 -1.1859 -6.9082 0.8921 C 0 0 0 0 0 0 -1.3830 -6.2088 2.1098 C 0 0 0 0 0 0 -2.0375 -6.8653 3.1652 C 0 0 0 0 0 0 -2.4860 -8.1715 3.0335 C 0 0 0 0 0 0 -2.3013 -8.8856 1.8386 C 0 0 0 0 0 0 -3.1542 -8.6586 4.2898 C 0 0 0 0 0 0 -2.8784 -7.5308 5.3135 C 0 0 0 0 0 0 -2.3481 -6.3076 4.5270 C 0 0 0 0 0 0 -0.2620 5.5972 -0.1402 O 0 0 0 0 0 0 -1.2484 6.3293 0.4445 C 0 0 0 0 0 0 -2.4636 6.0458 -0.0876 F 0 0 0 0 0 0 -1.2905 6.1315 1.7858 F 0 0 0 0 0 0 -1.9197 1.4627 1.1006 H 0 0 0 0 0 0 -2.0810 3.8998 1.0895 H 0 0 0 0 0 0 1.5619 4.1363 -1.2239 H 0 0 0 0 0 0 1.7145 1.6646 -1.2142 H 0 0 0 0 0 0 -2.5138 -0.4473 -1.3272 H 0 0 0 0 0 0 -2.8549 -1.5972 -0.2307 H 0 0 0 0 0 0 0.6517 -4.6903 -1.0583 H 0 0 0 0 0 0 0.5922 -4.7369 0.6853 H 0 0 0 0 0 0 0.1300 -6.6421 -2.2637 H 0 0 0 0 0 0 -1.0490 -5.1910 2.2419 H 0 0 0 0 0 0 -2.6516 -9.9027 1.7416 H 0 0 0 0 0 0 -2.7477 -9.6178 4.6125 H 0 0 0 0 0 0 -4.2230 -8.7758 4.1074 H 0 0 0 0 0 0 -2.0911 -7.8689 5.9885 H 0 0 0 0 0 0 -3.7460 -7.2956 5.9304 H 0 0 0 0 0 0 -1.4632 -5.8703 4.9911 H 0 0 0 0 0 0 -3.1118 -5.5347 4.4340 H 0 0 0 0 0 0 -1.0485 7.3857 0.2711 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 50 1 0 0 0 M END > ZINC03533927 > 34.6493 > 0.000108476 > 1 $$$$ ZINC03534656 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.9562 -7.1096 -1.0108 C 0 0 0 0 0 0 -0.7216 -5.6534 -0.6003 C 0 0 0 0 0 0 -1.9099 -5.1338 -0.0292 O 0 0 0 0 0 0 -1.9389 -3.8582 0.4095 C 0 0 0 0 0 0 -0.9621 -3.1077 0.3296 O 0 0 0 0 0 0 -3.2695 -3.4590 0.9943 C 0 0 0 0 0 0 -4.3662 -4.3513 0.8629 C 0 0 0 0 0 0 -5.6366 -4.0333 1.3738 C 0 0 0 0 0 0 -5.8393 -2.8076 2.0238 C 0 0 0 0 0 0 -4.7710 -1.9073 2.1690 C 0 0 0 0 0 0 -3.4774 -2.2171 1.6767 C 0 0 0 0 0 0 -2.3988 -1.2916 1.8230 N 0 0 0 0 0 0 -2.2217 -0.2747 2.6857 C 0 0 0 0 0 0 -3.0260 0.0533 3.5543 O 0 0 0 0 0 0 -0.9018 0.4891 2.5778 C 0 0 0 0 0 0 -0.0235 0.2745 0.9916 S 0 0 0 0 0 0 1.4044 1.2481 1.3342 C 0 0 0 0 0 0 1.6690 1.8890 2.4734 N 0 0 0 0 0 0 2.9046 2.4993 2.2877 N 0 0 0 0 0 0 3.3076 2.1977 1.0445 C 0 0 0 0 0 0 2.3897 1.4165 0.4432 N 0 0 0 0 0 0 2.4469 0.8329 -0.8453 N 0 0 0 0 0 0 4.5802 2.6590 0.4839 C 0 0 0 0 0 0 5.7235 2.7260 1.3083 C 0 0 0 0 0 0 6.9591 3.1618 0.7899 C 0 0 0 0 0 0 7.0740 3.5440 -0.5700 C 0 0 0 0 0 0 5.9270 3.4810 -1.3865 C 0 0 0 0 0 0 4.6915 3.0451 -0.8692 C 0 0 0 0 0 0 8.2361 3.9814 -1.1696 O 0 0 0 0 0 0 9.3993 4.0690 -0.4696 C 0 0 0 0 0 0 9.2987 4.9442 0.5616 F 0 0 0 0 0 0 9.7888 2.8597 0.0058 F 0 0 0 0 0 0 -1.2276 -7.7207 -0.1497 H 0 0 0 0 0 0 -1.7592 -7.1859 -1.7442 H 0 0 0 0 0 0 -0.0568 -7.5374 -1.4540 H 0 0 0 0 0 0 -0.4368 -5.0584 -1.4693 H 0 0 0 0 0 0 0.0940 -5.5926 0.1219 H 0 0 0 0 0 0 -4.2564 -5.3006 0.3592 H 0 0 0 0 0 0 -6.4570 -4.7276 1.2607 H 0 0 0 0 0 0 -6.8148 -2.5522 2.4114 H 0 0 0 0 0 0 -4.9769 -0.9698 2.6627 H 0 0 0 0 0 0 -1.5968 -1.4669 1.2268 H 0 0 0 0 0 0 -0.2576 0.1628 3.3950 H 0 0 0 0 0 0 -1.1016 1.5500 2.7337 H 0 0 0 0 0 0 3.0563 0.0302 -0.7768 H 0 0 0 0 0 0 1.5181 0.4827 -1.0419 H 0 0 0 0 0 0 5.6524 2.4422 2.3490 H 0 0 0 0 0 0 7.8058 3.1961 1.4589 H 0 0 0 0 0 0 5.9977 3.7746 -2.4236 H 0 0 0 0 0 0 3.8274 3.0179 -1.5165 H 0 0 0 0 0 0 10.1811 4.4306 -1.1359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 51 1 0 0 0 M END > ZINC03534656 > 25.8671 > 0.000136937 > 1 $$$$ ZINC03535587 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.2030 4.6677 -0.3140 C 0 0 0 0 0 0 -0.9886 4.0336 1.0701 C 0 0 0 0 0 0 -1.1219 2.5681 1.0291 N 0 0 0 0 0 0 -2.4318 2.0488 1.2448 C 0 0 0 0 0 0 -2.9510 2.0809 2.5583 C 0 0 0 0 0 0 -4.2433 1.5970 2.8282 C 0 0 0 0 0 0 -5.0326 1.0825 1.7847 C 0 0 0 0 0 0 -4.5337 1.0515 0.4669 C 0 0 0 0 0 0 -3.2280 1.5348 0.1835 C 0 0 0 0 0 0 -2.7643 1.4966 -1.1541 C 0 0 0 0 0 0 -3.5773 0.9849 -2.1834 C 0 0 0 0 0 0 -4.8668 0.5055 -1.8912 C 0 0 0 0 0 0 -5.3436 0.5392 -0.5680 C 0 0 0 0 0 0 -0.0642 1.7245 0.8841 C 0 0 0 0 0 0 -0.1853 0.4994 0.9407 O 0 0 0 0 0 0 1.3338 2.3122 0.6416 C 0 0 0 0 0 0 2.5859 1.1082 0.0869 S 0 0 0 0 0 0 3.9726 2.1881 -0.0065 C 0 0 0 0 0 0 3.9682 3.4990 0.2432 N 0 0 0 0 0 0 5.2786 3.9247 0.0575 N 0 0 0 0 0 0 5.9934 2.8475 -0.3024 C 0 0 0 0 0 0 5.1969 1.7619 -0.3408 N 0 0 0 0 0 0 5.5553 0.4223 -0.6245 N 0 0 0 0 0 0 7.4311 2.9008 -0.5803 C 0 0 0 0 0 0 8.2615 3.7398 0.1930 C 0 0 0 0 0 0 9.6474 3.8045 -0.0532 C 0 0 0 0 0 0 10.2316 3.0286 -1.0854 C 0 0 0 0 0 0 9.3961 2.1972 -1.8580 C 0 0 0 0 0 0 8.0106 2.1319 -1.6125 C 0 0 0 0 0 0 11.5735 3.0219 -1.4020 O 0 0 0 0 0 0 12.4635 3.7846 -0.7113 C 0 0 0 0 0 0 12.1812 5.1067 -0.8213 F 0 0 0 0 0 0 12.5023 3.4429 0.6009 F 0 0 0 0 0 0 -1.1069 5.7525 -0.2612 H 0 0 0 0 0 0 -0.4813 4.3084 -1.0472 H 0 0 0 0 0 0 -2.2009 4.4471 -0.6954 H 0 0 0 0 0 0 -1.7347 4.4411 1.7540 H 0 0 0 0 0 0 -0.0332 4.3489 1.4896 H 0 0 0 0 0 0 -2.3522 2.4699 3.3690 H 0 0 0 0 0 0 -4.6291 1.6181 3.8370 H 0 0 0 0 0 0 -6.0240 0.7120 2.0009 H 0 0 0 0 0 0 -1.7787 1.8523 -1.4107 H 0 0 0 0 0 0 -3.2081 0.9569 -3.1982 H 0 0 0 0 0 0 -5.4894 0.1103 -2.6806 H 0 0 0 0 0 0 -6.3351 0.1691 -0.3515 H 0 0 0 0 0 0 1.2759 3.0964 -0.1118 H 0 0 0 0 0 0 1.6794 2.7658 1.5706 H 0 0 0 0 0 0 5.9608 0.0420 0.2190 H 0 0 0 0 0 0 4.6892 -0.0770 -0.7838 H 0 0 0 0 0 0 7.8320 4.3410 0.9820 H 0 0 0 0 0 0 10.2420 4.4604 0.5647 H 0 0 0 0 0 0 9.8260 1.6037 -2.6515 H 0 0 0 0 0 0 7.3945 1.4933 -2.2282 H 0 0 0 0 0 0 13.4574 3.6224 -1.1256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 54 1 0 0 0 M END > ZINC03535587 > 54.7667 > 9.12042e-05 > 1 $$$$ ZINC03557374 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.3550 4.1433 3.0888 C 0 0 0 0 0 0 1.4038 3.1875 2.3555 C 0 0 0 0 0 0 0.2711 2.6851 3.2617 C 0 0 0 0 0 0 0.8288 3.8532 1.1836 N 0 0 2 0 0 0 1.5195 3.5891 -0.3685 S 0 0 0 0 0 0 2.9795 3.6405 -0.2092 O 0 0 0 0 0 0 0.8266 4.4906 -1.2971 O 0 0 0 0 0 0 1.0536 1.9003 -0.7494 C 0 0 0 0 0 0 1.9424 1.0806 -1.4649 C 0 0 0 0 0 0 1.5866 -0.2548 -1.7336 C 0 0 0 0 0 0 0.3570 -0.7784 -1.2808 C 0 0 0 0 0 0 -0.5413 0.0461 -0.5486 C 0 0 0 0 0 0 -0.1772 1.3922 -0.2959 C 0 0 0 0 0 0 -1.8485 -0.4498 -0.0341 C 0 0 0 0 0 0 -2.5168 -1.3477 -0.5478 O 0 0 0 0 0 0 -2.2401 0.2125 1.0794 O 0 0 0 0 0 0 -3.4716 -0.0854 1.7389 C 0 0 1 0 0 0 -3.6290 -1.1654 1.7807 H 0 0 0 0 0 0 -3.3511 0.4213 3.1866 C 0 0 0 0 0 0 -4.6553 0.5563 0.9835 C 0 0 0 0 0 0 -5.1394 1.6115 1.3899 O 0 0 0 0 0 0 -5.0796 -0.1009 -0.1099 N 0 0 0 0 0 0 -6.1247 0.2235 -1.0146 C 0 0 0 0 0 0 -6.0900 -0.3920 -2.2843 C 0 0 0 0 0 0 -7.0999 -0.1348 -3.2315 C 0 0 0 0 0 0 -8.1591 0.7357 -2.9137 C 0 0 0 0 0 0 -8.2085 1.3451 -1.6459 C 0 0 0 0 0 0 -7.1994 1.0891 -0.6972 C 0 0 0 0 0 0 -0.0128 -2.7294 -1.6746 Br 0 0 0 0 0 0 1.8357 5.0295 3.4550 H 0 0 0 0 0 0 2.8158 3.6532 3.9471 H 0 0 0 0 0 0 3.1633 4.4755 2.4353 H 0 0 0 0 0 0 1.9783 2.3222 2.0187 H 0 0 0 0 0 0 -0.3790 1.9858 2.7348 H 0 0 0 0 0 0 0.6687 2.1647 4.1337 H 0 0 0 0 0 0 -0.3493 3.5066 3.6218 H 0 0 0 0 0 0 0.6965 4.8545 1.3173 H 0 0 0 0 0 0 2.8890 1.4817 -1.7984 H 0 0 0 0 0 0 2.2662 -0.8918 -2.2811 H 0 0 0 0 0 0 -0.8364 2.0570 0.2440 H 0 0 0 0 0 0 -2.5432 -0.0856 3.7136 H 0 0 0 0 0 0 -3.1479 1.4927 3.2158 H 0 0 0 0 0 0 -4.2731 0.2451 3.7419 H 0 0 0 0 0 0 -4.5011 -0.8894 -0.3730 H 0 0 0 0 0 0 -5.2840 -1.0627 -2.5464 H 0 0 0 0 0 0 -7.0613 -0.6057 -4.2030 H 0 0 0 0 0 0 -8.9342 0.9343 -3.6401 H 0 0 0 0 0 0 -9.0226 2.0102 -1.3970 H 0 0 0 0 0 0 -7.2746 1.5643 0.2695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 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 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03557374 > 17_S_16_20_19_18 > -18.1462 > 7.10813e-05 > 1 > 4_R_5_2_37 > 17_S_16_20_19_18 $$$$ ZINC03557376 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.4793 -8.3856 0.8536 C 0 0 0 0 0 0 2.3839 -7.4079 1.2975 C 0 0 0 0 0 0 2.9124 -5.9734 1.4472 C 0 0 0 0 0 0 1.2845 -7.4447 0.3300 N 0 0 1 0 0 0 -0.3468 -7.6117 0.8448 S 0 0 0 0 0 0 -0.3916 -8.6880 1.8447 O 0 0 0 0 0 0 -1.1647 -7.6632 -0.3740 O 0 0 0 0 0 0 -0.6607 -6.0443 1.6509 C 0 0 0 0 0 0 -0.7215 -5.9720 3.0534 C 0 0 0 0 0 0 -0.9394 -4.7259 3.6709 C 0 0 0 0 0 0 -1.0975 -3.5565 2.8975 C 0 0 0 0 0 0 -1.0488 -3.6302 1.4780 C 0 0 0 0 0 0 -0.8242 -4.8887 0.8667 C 0 0 0 0 0 0 -1.2190 -2.4298 0.6143 C 0 0 0 0 0 0 -1.8801 -1.4347 0.9128 O 0 0 0 0 0 0 -0.5454 -2.5396 -0.5541 O 0 0 0 0 0 0 -0.4872 -1.4583 -1.4881 C 0 0 2 0 0 0 -1.4658 -0.9826 -1.5832 H 0 0 0 0 0 0 -0.1263 -2.0502 -2.8613 C 0 0 0 0 0 0 0.5308 -0.3979 -1.0115 C 0 0 0 0 0 0 1.6460 -0.3431 -1.5278 O 0 0 0 0 0 0 0.1179 0.4089 -0.0186 N 0 0 0 0 0 0 0.8280 1.4267 0.6685 C 0 0 0 0 0 0 0.3852 1.7580 1.9670 C 0 0 0 0 0 0 1.0296 2.7705 2.7036 C 0 0 0 0 0 0 2.1174 3.4664 2.1434 C 0 0 0 0 0 0 2.5576 3.1503 0.8442 C 0 0 0 0 0 0 1.9150 2.1375 0.1058 C 0 0 0 0 0 0 -1.3249 -1.8112 3.8992 Br 0 0 0 0 0 0 3.8964 -8.1118 -0.1160 H 0 0 0 0 0 0 4.2986 -8.4117 1.5728 H 0 0 0 0 0 0 3.0863 -9.4001 0.7713 H 0 0 0 0 0 0 2.0087 -7.7458 2.2657 H 0 0 0 0 0 0 3.2994 -5.5859 0.5040 H 0 0 0 0 0 0 2.1377 -5.2911 1.7969 H 0 0 0 0 0 0 3.7253 -5.9344 2.1735 H 0 0 0 0 0 0 1.3752 -6.8263 -0.4731 H 0 0 0 0 0 0 -0.5938 -6.8677 3.6447 H 0 0 0 0 0 0 -0.9754 -4.6593 4.7488 H 0 0 0 0 0 0 -0.7834 -4.9911 -0.2086 H 0 0 0 0 0 0 -0.8849 -2.7576 -3.1954 H 0 0 0 0 0 0 -0.0462 -1.2676 -3.6167 H 0 0 0 0 0 0 0.8291 -2.5756 -2.8284 H 0 0 0 0 0 0 -0.7866 0.1680 0.3692 H 0 0 0 0 0 0 -0.4470 1.2321 2.4140 H 0 0 0 0 0 0 0.6884 3.0127 3.6997 H 0 0 0 0 0 0 2.6122 4.2435 2.7082 H 0 0 0 0 0 0 3.3889 3.6861 0.4096 H 0 0 0 0 0 0 2.2678 1.9253 -0.8927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 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 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03557376 > 17_R_16_20_19_18 > -18.3637 > 0.000143865 > 1 > 4_S_5_2_37 > 17_R_16_20_19_18 $$$$ ZINC03559700 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.4396 10.1653 -6.1060 C 0 0 0 0 0 0 -2.4244 8.9396 -5.3165 N 0 0 0 0 0 0 -3.5782 8.2810 -5.0718 C 0 0 0 0 0 0 -3.6258 6.8708 -5.1478 C 0 0 0 0 0 0 -4.8204 6.1791 -4.8703 C 0 0 0 0 0 0 -5.9820 6.8915 -4.5204 C 0 0 0 0 0 0 -5.9485 8.2964 -4.4515 C 0 0 0 0 0 0 -4.7534 8.9885 -4.7278 C 0 0 0 0 0 0 -7.4439 6.0454 -4.1754 Cl 0 0 0 0 0 0 -0.8750 8.4892 -4.6549 S 0 0 0 0 0 0 -0.0861 9.7275 -4.5678 O 0 0 0 0 0 0 -0.4122 7.3674 -5.4860 O 0 0 0 0 0 0 -1.2607 7.8981 -2.9977 C 0 0 0 0 0 0 -1.0607 6.5296 -2.7225 C 0 0 0 0 0 0 -1.3612 6.0002 -1.4494 C 0 0 0 0 0 0 -1.8821 6.8566 -0.4524 C 0 0 0 0 0 0 -2.0854 8.2236 -0.7269 C 0 0 0 0 0 0 -1.7812 8.7544 -1.9969 C 0 0 0 0 0 0 -2.0981 10.4315 -2.2738 Cl 0 0 0 0 0 0 -1.1772 4.5336 -1.1957 C 0 0 0 0 0 0 -1.3468 3.7118 -2.0922 O 0 0 0 0 0 0 -0.7739 4.2116 0.0388 N 0 0 0 0 0 0 -0.5467 2.8561 0.5293 C 0 0 0 0 0 0 0.6049 2.8532 1.5535 C 0 0 0 0 0 0 0.2305 3.5975 2.8484 C 0 0 0 0 0 0 -1.0627 3.0346 3.4624 C 0 0 0 0 0 0 -2.2182 3.0408 2.4486 C 0 0 0 0 0 0 -1.8345 2.2903 1.1609 C 0 0 0 0 0 0 -1.4308 3.8340 4.5620 O 0 0 0 0 0 0 -1.5406 10.2258 -6.7211 H 0 0 0 0 0 0 -3.2972 10.2123 -6.7778 H 0 0 0 0 0 0 -2.4544 11.0366 -5.4506 H 0 0 0 0 0 0 -2.7480 6.3052 -5.4263 H 0 0 0 0 0 0 -4.8453 5.1007 -4.9280 H 0 0 0 0 0 0 -6.8403 8.8426 -4.1820 H 0 0 0 0 0 0 -4.7428 10.0660 -4.6535 H 0 0 0 0 0 0 -0.6804 5.8798 -3.4988 H 0 0 0 0 0 0 -2.1508 6.4706 0.5212 H 0 0 0 0 0 0 -2.4934 8.8706 0.0364 H 0 0 0 0 0 0 -0.6287 4.9679 0.6875 H 0 0 0 0 0 0 -0.2572 2.2183 -0.3096 H 0 0 0 0 0 0 0.8626 1.8213 1.7967 H 0 0 0 0 0 0 1.5029 3.2902 1.1145 H 0 0 0 0 0 0 1.0508 3.5211 3.5629 H 0 0 0 0 0 0 0.1084 4.6608 2.6384 H 0 0 0 0 0 0 -0.8934 2.0140 3.8111 H 0 0 0 0 0 0 -2.4969 4.0671 2.2064 H 0 0 0 0 0 0 -3.1039 2.5837 2.8914 H 0 0 0 0 0 0 -2.6567 2.3292 0.4447 H 0 0 0 0 0 0 -1.6885 1.2340 1.3909 H 0 0 0 0 0 0 -0.8090 3.7036 5.2632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03559700 > -12.2248 > 8.38281e-05 > 1 $$$$ ZINC03568373 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -12.1304 3.8518 -3.4314 C 0 0 0 0 0 0 -11.5769 2.4124 -3.4653 C 0 0 1 0 0 0 -11.5410 2.0684 -4.5007 H 0 0 0 0 0 0 -10.2027 2.3612 -2.8519 C 0 0 0 0 0 0 -9.9803 2.1731 -1.5464 N 0 0 0 0 0 0 -8.6014 2.1979 -1.3929 N 0 0 0 0 0 0 -8.0830 2.4230 -2.6083 C 0 0 0 0 0 0 -9.0559 2.5179 -3.5288 N 0 0 0 0 0 0 -8.9018 2.7515 -4.9097 C 0 0 0 0 0 0 -8.8939 4.0730 -5.4041 C 0 0 0 0 0 0 -8.7607 4.3028 -6.7874 C 0 0 0 0 0 0 -8.6328 3.2167 -7.6747 C 0 0 0 0 0 0 -8.6331 1.8984 -7.1794 C 0 0 0 0 0 0 -8.7668 1.6626 -5.7970 C 0 0 0 0 0 0 -8.4800 3.4998 -9.3669 Cl 0 0 0 0 0 0 -6.3712 2.5664 -2.9958 S 0 0 0 0 0 0 -5.7157 2.8891 -1.3331 C 0 0 0 0 0 0 -4.2283 3.2571 -1.3841 C 0 0 0 0 0 0 -3.6547 3.5713 0.0072 C 0 0 0 0 0 0 -2.2668 4.0193 -0.0775 N 0 0 0 0 0 0 -1.1500 3.1690 -0.0848 C 0 0 0 0 0 0 -1.0477 1.7688 -0.0214 C 0 0 0 0 0 0 0.2547 1.2155 -0.0528 C 0 0 0 0 0 0 1.3996 2.0509 -0.1457 C 0 0 0 0 0 0 1.2686 3.4586 -0.2101 C 0 0 0 0 0 0 -0.0354 3.9769 -0.1766 C 0 0 0 0 0 0 -0.5007 5.2905 -0.2247 N 0 0 0 0 0 0 0.0825 6.1074 -0.2982 H 0 0 0 0 0 0 -1.8411 5.3011 -0.1703 C 0 0 0 0 0 0 -2.5470 6.3039 -0.2106 O 0 0 0 0 0 0 -13.7765 1.7080 -2.4285 C 0 0 0 0 0 0 -12.1024 0.0165 -3.0383 C 0 0 0 0 0 0 -11.4805 4.5247 -3.9923 H 0 0 0 0 0 0 -13.1190 3.9266 -3.8854 H 0 0 0 0 0 0 -12.1862 4.2432 -2.4142 H 0 0 0 0 0 0 -8.9744 4.9160 -4.7320 H 0 0 0 0 0 0 -8.7464 5.3127 -7.1728 H 0 0 0 0 0 0 -8.5197 1.0710 -7.8658 H 0 0 0 0 0 0 -8.7455 0.6468 -5.4288 H 0 0 0 0 0 0 -5.8689 2.0077 -0.7090 H 0 0 0 0 0 0 -6.2811 3.7062 -0.8825 H 0 0 0 0 0 0 -4.0992 4.1256 -2.0323 H 0 0 0 0 0 0 -3.6627 2.4441 -1.8416 H 0 0 0 0 0 0 -3.7179 2.6975 0.6561 H 0 0 0 0 0 0 -4.2494 4.3506 0.4882 H 0 0 0 0 0 0 -1.9226 1.1397 0.0480 H 0 0 0 0 0 0 0.3803 0.1431 -0.0050 H 0 0 0 0 0 0 2.3845 1.6063 -0.1676 H 0 0 0 0 0 0 2.1351 4.1001 -0.2817 H 0 0 0 0 0 0 -14.3097 1.7351 -3.3804 H 0 0 0 0 0 0 -14.2408 0.9394 -1.8082 H 0 0 0 0 0 0 -13.9383 2.6561 -1.9138 H 0 0 0 0 0 0 -11.0387 -0.2232 -3.0872 H 0 0 0 0 0 0 -12.5494 -0.6750 -2.3220 H 0 0 0 0 0 0 -12.5391 -0.1859 -4.0178 H 0 0 0 0 0 0 -12.3313 1.4263 -2.6262 N 0 3 0 0 0 0 -11.8795 1.5237 -1.7184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 56 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 56 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03568373 > 2_S_56_4_1_3 > 45.8939 > 6.89804e-05 > 1 > 2_S_56_4_1_3 $$$$ ZINC03568556 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -8.3042 6.6987 3.3566 C 0 0 0 0 0 0 -9.1440 7.6372 3.9887 C 0 0 0 0 0 0 -8.6487 8.9058 4.3420 C 0 0 0 0 0 0 -7.3107 9.2373 4.0623 C 0 0 0 0 0 0 -6.4709 8.2997 3.4306 C 0 0 0 0 0 0 -6.9538 7.0247 3.0719 C 0 0 0 0 0 0 -6.0614 6.1736 2.4603 O 0 0 0 0 0 0 -6.5175 4.8792 2.0818 C 0 0 0 0 0 0 -5.3580 4.1691 1.4576 C 0 0 0 0 0 0 -5.2796 3.8076 0.1716 N 0 0 0 0 0 0 -4.0417 3.1860 0.0219 N 0 0 0 0 0 0 -3.4622 3.2170 1.2272 C 0 0 0 0 0 0 -4.2531 3.8119 2.1288 N 0 0 0 0 0 0 -3.9647 4.0218 3.4966 N 0 0 0 0 0 0 -1.8689 2.5815 1.6376 S 0 0 0 0 0 0 -1.4200 1.8564 0.0314 C 0 0 0 0 0 0 -0.0429 1.2114 0.0526 C 0 0 0 0 0 0 0.0958 -0.1279 0.0710 C 0 0 0 0 0 0 1.4148 -0.7950 0.1079 C 0 0 0 0 0 0 1.5240 -2.0185 0.1212 O 0 0 0 0 0 0 2.5057 0.0262 0.1262 O 0 0 0 0 0 0 2.4167 1.4009 0.1066 C 0 0 0 0 0 0 1.1601 2.0634 0.0692 C 0 0 0 0 0 0 1.1090 3.4803 0.0427 C 0 0 0 0 0 0 2.3164 4.1981 0.0574 C 0 0 0 0 0 0 3.5410 3.5474 0.0958 C 0 0 0 0 0 0 3.6178 2.1455 0.1211 C 0 0 0 0 0 0 4.6872 4.5211 0.1060 C 0 0 0 0 0 0 4.0084 5.8900 -0.1410 C 0 0 0 0 0 0 2.4836 5.6926 0.0378 C 0 0 0 0 0 0 -9.6795 10.0509 5.1159 Cl 0 0 0 0 0 0 -8.7252 5.7383 3.1020 H 0 0 0 0 0 0 -10.1721 7.3855 4.2038 H 0 0 0 0 0 0 -6.9298 10.2113 4.3319 H 0 0 0 0 0 0 -5.4449 8.5617 3.2172 H 0 0 0 0 0 0 -7.3314 4.9461 1.3582 H 0 0 0 0 0 0 -6.8596 4.3093 2.9469 H 0 0 0 0 0 0 -3.0979 3.5344 3.6848 H 0 0 0 0 0 0 -3.7815 5.0092 3.6095 H 0 0 0 0 0 0 -1.4732 2.6007 -0.7641 H 0 0 0 0 0 0 -2.1714 1.1018 -0.2062 H 0 0 0 0 0 0 -0.7721 -0.7699 0.0674 H 0 0 0 0 0 0 0.1720 4.0153 0.0165 H 0 0 0 0 0 0 4.5739 1.6437 0.1500 H 0 0 0 0 0 0 5.4230 4.2803 -0.6622 H 0 0 0 0 0 0 5.1768 4.4913 1.0801 H 0 0 0 0 0 0 4.1950 6.1806 -1.1756 H 0 0 0 0 0 0 4.4109 6.6836 0.4892 H 0 0 0 0 0 0 1.9106 6.1482 -0.7707 H 0 0 0 0 0 0 2.1389 6.1060 0.9863 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03568556 > 33.7172 > 5.86956e-05 > 1 $$$$ ZINC03569930 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.2825 0.0061 -1.4854 C 0 0 0 0 0 0 -1.4543 1.0404 -2.2297 C 0 0 0 0 0 0 -1.6928 1.2329 -3.6080 C 0 0 0 0 0 0 -0.9347 2.1633 -4.3449 C 0 0 0 0 0 0 0.0727 2.9247 -3.7106 C 0 0 0 0 0 0 0.3153 2.7324 -2.3347 C 0 0 0 0 0 0 -0.4429 1.8060 -1.5906 C 0 0 0 0 0 0 -0.0322 1.6139 0.1590 S 0 0 0 0 0 0 0.9446 2.6372 0.5600 O 0 0 0 0 0 0 -1.2524 1.3833 0.9455 O 0 0 0 0 0 0 0.8150 0.1210 0.2030 N 0 0 0 0 0 0 1.7215 -0.3314 -0.6756 C 0 0 0 0 0 0 2.7400 0.5040 -1.1804 C 0 0 0 0 0 0 3.6644 0.0030 -2.1144 C 0 0 0 0 0 0 3.5769 -1.3358 -2.5380 C 0 0 0 0 0 0 2.5666 -2.1745 -2.0277 C 0 0 0 0 0 0 1.6274 -1.6780 -1.0892 C 0 0 0 0 0 0 0.5995 -2.4273 -0.5508 O 0 0 0 0 0 0 0.4999 -3.7932 -0.9256 C 0 0 0 0 0 0 0.9204 3.8899 -4.4842 C 0 0 0 0 0 0 2.1086 4.0329 -4.2071 O 0 0 0 0 0 0 0.2530 4.6035 -5.4063 N 0 0 0 0 0 0 0.7488 5.5759 -6.3178 C 0 0 0 0 0 0 -0.1825 6.4673 -6.8880 C 0 0 0 0 0 0 0.2331 7.4444 -7.8127 C 0 0 0 0 0 0 1.5938 7.5436 -8.1955 C 0 0 0 0 0 0 2.5230 6.6405 -7.6330 C 0 0 0 0 0 0 2.1065 5.6654 -6.7061 C 0 0 0 0 0 0 4.1897 6.7139 -8.0815 Cl 0 0 0 0 0 0 2.0701 8.4730 -9.0968 O 0 0 0 0 0 0 1.1602 9.4145 -9.6452 C 0 0 0 0 0 0 -2.9693 0.4940 -0.7931 H 0 0 0 0 0 0 -2.8762 -0.5983 -2.1713 H 0 0 0 0 0 0 -1.6451 -0.6739 -0.9207 H 0 0 0 0 0 0 -2.4530 0.6539 -4.1132 H 0 0 0 0 0 0 -1.1187 2.2668 -5.4050 H 0 0 0 0 0 0 1.0980 3.2944 -1.8438 H 0 0 0 0 0 0 0.2502 -0.6240 0.5799 H 0 0 0 0 0 0 2.8221 1.5309 -0.8535 H 0 0 0 0 0 0 4.4402 0.6480 -2.5019 H 0 0 0 0 0 0 4.2885 -1.7207 -3.2543 H 0 0 0 0 0 0 2.5330 -3.1949 -2.3759 H 0 0 0 0 0 0 1.3966 -4.3494 -0.6489 H 0 0 0 0 0 0 -0.3430 -4.2484 -0.4057 H 0 0 0 0 0 0 0.3229 -3.9005 -1.9966 H 0 0 0 0 0 0 -0.7427 4.4551 -5.4051 H 0 0 0 0 0 0 -1.2271 6.4182 -6.6161 H 0 0 0 0 0 0 -0.5152 8.1083 -8.2167 H 0 0 0 0 0 0 2.8522 4.9914 -6.3122 H 0 0 0 0 0 0 0.3793 8.9227 -10.2266 H 0 0 0 0 0 0 0.7028 10.0277 -8.8675 H 0 0 0 0 0 0 1.6982 10.0833 -10.3170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03569930 > 2.66523 > 9.32979e-05 > 1 $$$$ ZINC03574104 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4814 -2.4177 -2.3746 C 0 0 0 0 0 0 4.2524 -1.4166 -3.0012 C 0 0 0 0 0 0 4.8161 -0.3646 -2.2391 C 0 0 0 0 0 0 4.5844 -0.3188 -0.8474 C 0 0 0 0 0 0 3.8014 -1.3104 -0.2291 C 0 0 0 0 0 0 3.2563 -2.3665 -0.9846 C 0 0 0 0 0 0 3.5006 -1.2264 1.5351 S 0 0 0 0 0 0 4.6642 -0.5948 2.1740 O 0 0 0 0 0 0 3.0211 -2.5414 1.9864 O 0 0 0 0 0 0 2.1703 -0.1191 1.6630 N 0 0 0 0 0 0 0.8100 -0.5713 1.3131 C 0 0 0 0 0 0 0.3837 -0.0481 -0.0698 C 0 0 0 0 0 0 0.5200 1.4770 -0.1472 C 0 0 0 0 0 0 1.9610 1.8849 0.1809 C 0 0 0 0 0 0 2.4060 1.3356 1.5500 C 0 0 0 0 0 0 5.6051 0.7318 -2.8895 C 0 0 0 0 0 0 5.5099 1.8913 -2.4904 O 0 0 0 0 0 0 6.4344 0.3359 -3.8668 N 0 0 0 0 0 0 7.2259 1.1757 -4.5766 N 0 0 0 0 0 0 8.0038 0.6565 -5.4577 C 0 0 0 0 0 0 8.9041 1.4767 -6.2835 C 0 0 0 0 0 0 8.9633 2.8844 -6.1458 C 0 0 0 0 0 0 9.8346 3.6452 -6.9506 C 0 0 0 0 0 0 10.6529 3.0049 -7.8985 C 0 0 0 0 0 0 10.6003 1.6054 -8.0411 C 0 0 0 0 0 0 9.7306 0.8442 -7.2380 C 0 0 0 0 0 0 11.7791 0.6953 -9.4058 Br 0 0 0 0 0 0 11.4974 3.7358 -8.6803 O 0 0 0 0 0 0 3.0530 -3.2195 -2.9593 H 0 0 0 0 0 0 4.3899 -1.4541 -4.0726 H 0 0 0 0 0 0 4.9922 0.4835 -0.2475 H 0 0 0 0 0 0 2.6628 -3.1236 -0.4923 H 0 0 0 0 0 0 0.1195 -0.2104 2.0762 H 0 0 0 0 0 0 0.7540 -1.6601 1.3445 H 0 0 0 0 0 0 -0.6476 -0.3395 -0.2719 H 0 0 0 0 0 0 0.9901 -0.5123 -0.8479 H 0 0 0 0 0 0 0.2450 1.8321 -1.1408 H 0 0 0 0 0 0 -0.1675 1.9472 0.5572 H 0 0 0 0 0 0 2.6277 1.5302 -0.6039 H 0 0 0 0 0 0 2.0493 2.9720 0.1763 H 0 0 0 0 0 0 1.8504 1.8348 2.3445 H 0 0 0 0 0 0 3.4575 1.5642 1.7288 H 0 0 0 0 0 0 6.4987 -0.6446 -4.0884 H 0 0 0 0 0 0 8.0132 -0.4237 -5.6138 H 0 0 0 0 0 0 8.3413 3.3921 -5.4210 H 0 0 0 0 0 0 9.8746 4.7193 -6.8397 H 0 0 0 0 0 0 9.7071 -0.2280 -7.3644 H 0 0 0 0 0 0 11.9940 3.1861 -9.2718 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03574104 > 5.62809 > 9.17266e-05 > 1 $$$$ ZINC03575235 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.0204 1.1630 -5.2895 C 0 0 0 0 0 0 -0.1134 1.9066 -4.9149 C 0 0 0 0 0 0 -0.2048 2.4520 -3.6195 C 0 0 0 0 0 0 0.8359 2.2604 -2.6807 C 0 0 0 0 0 0 1.9695 1.5084 -3.0691 C 0 0 0 0 0 0 2.0619 0.9647 -4.3650 C 0 0 0 0 0 0 0.7464 2.7828 -1.4314 N 0 0 0 0 0 0 1.3051 2.1000 -0.2647 C 0 0 0 0 0 0 0.3592 2.1728 0.9472 C 0 0 0 0 0 0 -0.7017 4.1825 0.0209 C 0 0 0 0 0 0 0.2454 4.1363 -1.1887 C 0 0 0 0 0 0 -0.9171 3.7126 2.4305 C 0 0 0 0 0 0 -0.1683 3.4669 3.7659 C 0 0 0 0 0 0 -1.0566 3.7857 4.9731 C 0 0 0 0 0 0 -2.2084 4.1628 4.7799 O 0 0 0 0 0 0 -0.5237 3.6325 6.1952 N 0 0 0 0 0 0 -1.2108 3.9086 7.3340 N 0 0 0 0 0 0 -0.6962 3.7142 8.5034 C 0 0 0 0 0 0 0.6105 3.1839 8.9145 C 0 0 0 0 0 0 1.7219 2.7085 8.1891 C 0 0 0 0 0 0 2.8485 2.2581 8.9112 C 0 0 0 0 0 0 2.8615 2.2817 10.3263 C 0 0 0 0 0 0 1.7431 2.7565 11.0469 C 0 0 0 0 0 0 0.6334 3.1998 10.3071 C 0 0 0 0 0 0 -0.5789 3.7045 10.7868 N 0 0 0 0 0 0 -1.3983 4.0216 9.7771 C 0 0 0 0 0 0 -2.5282 4.4871 9.8897 O 0 0 0 0 0 0 4.4521 1.5751 7.8956 Br 0 0 0 0 0 0 1.0912 0.7456 -6.2846 H 0 0 0 0 0 0 -0.9160 2.0557 -5.6231 H 0 0 0 0 0 0 -1.0972 3.0007 -3.3606 H 0 0 0 0 0 0 2.7939 1.3513 -2.3901 H 0 0 0 0 0 0 2.9354 0.3974 -4.6532 H 0 0 0 0 0 0 1.4969 1.0494 -0.4931 H 0 0 0 0 0 0 2.2728 2.5452 -0.0264 H 0 0 0 0 0 0 -0.5208 1.5540 0.7598 H 0 0 0 0 0 0 0.8653 1.7429 1.8115 H 0 0 0 0 0 0 -0.9743 5.2204 0.2203 H 0 0 0 0 0 0 -1.6281 3.6547 -0.2156 H 0 0 0 0 0 0 1.1030 4.7897 -1.0187 H 0 0 0 0 0 0 -0.2577 4.5465 -2.0655 H 0 0 0 0 0 0 -1.3202 4.7282 2.4475 H 0 0 0 0 0 0 -1.7821 3.0496 2.3534 H 0 0 0 0 0 0 0.1517 2.4288 3.8537 H 0 0 0 0 0 0 0.7215 4.0946 3.8260 H 0 0 0 0 0 0 0.4227 3.3151 6.3193 H 0 0 0 0 0 0 1.7440 2.6727 7.1140 H 0 0 0 0 0 0 3.7352 1.9314 10.8581 H 0 0 0 0 0 0 1.7465 2.7748 12.1280 H 0 0 0 0 0 0 -0.8079 3.8142 11.7641 H 0 0 0 0 0 0 -0.0667 3.5715 1.2182 N 0 3 0 0 0 0 0.7774 4.1054 1.3640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 51 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03575235 > 76.3878 > 8.00313e-05 > 1 $$$$ ZINC03575295 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8508 2.1227 13.5362 C 0 0 0 0 0 0 0.3417 1.3593 13.4421 O 0 0 0 0 0 0 0.8299 1.0387 12.1922 C 0 0 0 0 0 0 0.2085 1.4257 10.9777 C 0 0 0 0 0 0 0.7636 1.0624 9.7303 C 0 0 0 0 0 0 1.9549 0.3028 9.6984 C 0 0 0 0 0 0 2.5776 -0.0852 10.8964 C 0 0 0 0 0 0 2.0197 0.2797 12.1358 C 0 0 0 0 0 0 2.6449 -0.1104 13.2849 O 0 0 0 0 0 0 4.2802 -1.1713 10.8463 Br 0 0 0 0 0 0 0.0893 1.4827 8.4912 C 0 0 0 0 0 0 0.5514 1.1787 7.3307 N 0 0 0 0 0 0 -0.1293 1.6042 6.2406 N 0 0 0 0 0 0 0.2717 1.3438 4.9862 C 0 0 0 0 0 0 1.2855 0.7037 4.7182 O 0 0 0 0 0 0 -0.5925 1.8811 3.8411 C 0 0 0 0 0 0 -0.0226 1.4722 2.4591 C 0 0 0 0 0 0 -0.5307 1.0949 0.0767 C 0 0 0 0 0 0 -1.5081 1.4020 -1.0712 C 0 0 0 0 0 0 -1.6635 2.8417 -1.2806 N 0 0 0 0 0 0 -1.9384 3.6279 -0.0775 C 0 0 0 0 0 0 -0.9477 3.3064 1.0535 C 0 0 0 0 0 0 -1.7198 3.3831 -2.5238 C 0 0 0 0 0 0 -2.3209 2.6770 -3.5923 C 0 0 0 0 0 0 -2.3784 3.2383 -4.8827 C 0 0 0 0 0 0 -1.8328 4.5123 -5.1232 C 0 0 0 0 0 0 -1.2298 5.2236 -4.0700 C 0 0 0 0 0 0 -1.1741 4.6630 -2.7791 C 0 0 0 0 0 0 -0.7351 3.1026 13.0715 H 0 0 0 0 0 0 -1.6951 1.6017 13.0832 H 0 0 0 0 0 0 -1.0900 2.2839 14.5875 H 0 0 0 0 0 0 -0.7013 2.0058 10.9899 H 0 0 0 0 0 0 2.4035 0.0100 8.7598 H 0 0 0 0 0 0 3.4298 -0.6112 13.1128 H 0 0 0 0 0 0 -0.8272 2.0682 8.5836 H 0 0 0 0 0 0 -0.9655 2.1362 6.4293 H 0 0 0 0 0 0 -0.6409 2.9649 3.9441 H 0 0 0 0 0 0 -1.6029 1.4912 3.9687 H 0 0 0 0 0 0 0.1093 0.3875 2.4534 H 0 0 0 0 0 0 0.9751 1.8949 2.3192 H 0 0 0 0 0 0 -0.5305 0.0200 0.2665 H 0 0 0 0 0 0 0.4846 1.3587 -0.2271 H 0 0 0 0 0 0 -1.1383 0.9216 -1.9796 H 0 0 0 0 0 0 -2.4886 0.9667 -0.8699 H 0 0 0 0 0 0 -1.9275 4.6993 -0.2822 H 0 0 0 0 0 0 -2.9580 3.4077 0.2438 H 0 0 0 0 0 0 0.0459 3.6727 0.7868 H 0 0 0 0 0 0 -1.2519 3.8484 1.9488 H 0 0 0 0 0 0 -2.7632 1.7042 -3.4391 H 0 0 0 0 0 0 -2.8452 2.6922 -5.6902 H 0 0 0 0 0 0 -1.8765 4.9429 -6.1142 H 0 0 0 0 0 0 -0.8057 6.2002 -4.2554 H 0 0 0 0 0 0 -0.6867 5.2283 -1.9999 H 0 0 0 0 0 0 -0.8907 1.8430 1.3097 N 0 3 0 0 0 0 -1.8333 1.5523 1.5237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03575295 > 48.116 > 7.12591e-05 > 1 $$$$ ZINC03584812 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.5872 3.8891 -1.8227 C 0 0 0 0 0 0 0.5311 4.0376 -0.7430 C 0 0 0 0 0 0 -0.5004 3.1671 -0.5992 C 0 0 0 0 0 0 -1.4950 3.3057 0.3609 N 0 0 0 0 0 0 -1.4682 4.4257 1.2164 C 0 0 0 0 0 0 -2.3271 4.6498 2.0655 O 0 0 0 0 0 0 -0.4038 5.3019 1.0770 N 0 0 0 0 0 0 -0.3812 6.1003 1.6892 H 0 0 0 0 0 0 0.6208 5.1951 0.1464 C 0 0 0 0 0 0 1.5051 6.0495 0.1229 O 0 0 0 0 0 0 -2.6841 2.4636 0.4386 C 0 0 2 0 0 0 -3.0298 2.3726 1.4720 H 0 0 0 0 0 0 -2.4984 1.0663 -0.0920 C 0 0 0 0 0 0 -3.2640 0.8887 -1.1586 C 0 0 0 0 0 0 -4.0050 2.1604 -1.4559 C 0 0 1 0 0 0 -5.0796 1.9756 -1.4606 H 0 0 0 0 0 0 -3.6925 3.0309 -0.3575 O 0 0 0 0 0 0 -3.5597 2.7745 -2.7929 C 0 0 0 0 0 0 -4.0300 4.1117 -2.8798 O 0 0 0 0 0 0 -3.1601 5.1169 -2.7462 C 0 0 0 0 0 0 -1.9360 5.0117 -2.8004 O 0 0 0 0 0 0 -3.8657 6.2792 -2.5215 N 0 0 0 0 0 0 -3.2163 7.5481 -2.2159 C 0 0 0 0 0 0 -2.7313 7.5828 -0.7571 C 0 0 0 0 0 0 -1.9892 8.8615 -0.4242 C 0 0 0 0 0 0 -0.5875 8.9205 -0.5735 C 0 0 0 0 0 0 0.1074 10.1044 -0.2595 C 0 0 0 0 0 0 -0.5964 11.2329 0.2013 C 0 0 0 0 0 0 -1.9955 11.1779 0.3492 C 0 0 0 0 0 0 -2.6925 9.9939 0.0376 C 0 0 0 0 0 0 0.3989 12.9314 0.6501 Br 0 0 0 0 0 0 1.5393 4.7413 -2.5018 H 0 0 0 0 0 0 2.5826 3.8632 -1.3782 H 0 0 0 0 0 0 1.4491 2.9815 -2.4090 H 0 0 0 0 0 0 -0.5520 2.3406 -1.2907 H 0 0 0 0 0 0 -1.8411 0.3420 0.3657 H 0 0 0 0 0 0 -3.3512 -0.0089 -1.7526 H 0 0 0 0 0 0 -2.4753 2.7117 -2.8927 H 0 0 0 0 0 0 -3.9750 2.2008 -3.6212 H 0 0 0 0 0 0 -4.8691 6.1937 -2.4898 H 0 0 0 0 0 0 -2.3749 7.7008 -2.8949 H 0 0 0 0 0 0 -3.9189 8.3611 -2.3997 H 0 0 0 0 0 0 -3.5715 7.4630 -0.0718 H 0 0 0 0 0 0 -2.0665 6.7408 -0.5685 H 0 0 0 0 0 0 -0.0390 8.0583 -0.9275 H 0 0 0 0 0 0 1.1808 10.1474 -0.3709 H 0 0 0 0 0 0 -2.5303 12.0464 0.7037 H 0 0 0 0 0 0 -3.7658 9.9580 0.1556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03584812 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > -66.9727 > 0.000141147 > 1 > 11_S_17_4_13_12 > 15_R_17_18_14_16 $$$$ ZINC03588125 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.1132 2.3518 4.4854 C 0 0 0 0 0 0 -5.4298 1.9789 4.8139 C 0 0 0 0 0 0 -6.1579 1.1478 3.9421 C 0 0 0 0 0 0 -5.5738 0.6933 2.7444 C 0 0 0 0 0 0 -4.2542 1.0650 2.4011 C 0 0 0 0 0 0 -3.5293 1.8957 3.2872 C 0 0 0 0 0 0 -3.6899 0.5635 1.1303 C 0 0 0 0 0 0 -2.8449 1.1381 0.2434 C 0 0 0 0 0 0 -2.4407 2.5553 0.2616 C 0 0 0 0 0 0 -3.1006 3.4584 0.7645 O 0 0 0 0 0 0 -1.2676 2.8933 -0.3004 N 0 0 0 0 0 0 -0.3269 2.0752 -0.9633 C 0 0 0 0 0 0 0.9777 2.5611 -1.1854 C 0 0 0 0 0 0 1.9321 1.7690 -1.8622 C 0 0 0 0 0 0 1.5701 0.4724 -2.3007 C 0 0 0 0 0 0 0.2620 -0.0079 -2.0899 C 0 0 0 0 0 0 -0.6820 0.7986 -1.4284 C 0 0 0 0 0 0 -2.3169 0.2206 -1.1878 S 0 0 0 0 0 0 3.3212 2.2988 -2.0631 C 0 0 0 0 0 0 3.8273 3.0896 -1.2695 O 0 0 0 0 0 0 3.9460 1.9061 -3.1820 N 0 0 0 0 0 0 5.2422 2.4146 -3.6211 C 0 0 0 0 0 0 6.4021 1.8974 -2.7431 C 0 0 0 0 0 0 7.7500 2.5595 -3.0918 C 0 0 0 0 0 0 8.6843 2.5040 -0.7860 C 0 0 0 0 0 0 9.9467 2.4448 0.0985 C 0 0 0 0 0 0 10.7809 3.7366 0.0463 C 0 0 0 0 0 0 11.5735 3.9283 -1.2529 C 0 0 0 0 0 0 10.7221 3.8462 -2.5296 C 0 0 0 0 0 0 10.2082 2.4202 -2.8100 C 0 0 0 0 0 0 -6.2898 -0.1112 1.9220 F 0 0 0 0 0 0 -3.5506 2.9910 5.1506 H 0 0 0 0 0 0 -5.8814 2.3293 5.7308 H 0 0 0 0 0 0 -7.1684 0.8558 4.1863 H 0 0 0 0 0 0 -2.5170 2.1891 3.0559 H 0 0 0 0 0 0 -3.9544 -0.4646 0.9297 H 0 0 0 0 0 0 -1.0413 3.8691 -0.1991 H 0 0 0 0 0 0 1.2573 3.5446 -0.8329 H 0 0 0 0 0 0 2.2856 -0.1692 -2.7936 H 0 0 0 0 0 0 -0.0208 -0.9931 -2.4322 H 0 0 0 0 0 0 3.4189 1.3162 -3.8098 H 0 0 0 0 0 0 5.3937 2.1273 -4.6625 H 0 0 0 0 0 0 5.2094 3.5066 -3.6038 H 0 0 0 0 0 0 6.1596 2.0945 -1.6994 H 0 0 0 0 0 0 6.4747 0.8132 -2.8421 H 0 0 0 0 0 0 7.9744 2.3259 -4.1340 H 0 0 0 0 0 0 7.6584 3.6463 -3.0381 H 0 0 0 0 0 0 8.2464 3.5022 -0.7205 H 0 0 0 0 0 0 7.9440 1.8292 -0.3536 H 0 0 0 0 0 0 10.5556 1.5627 -0.1046 H 0 0 0 0 0 0 9.6158 2.3273 1.1324 H 0 0 0 0 0 0 11.4878 3.7332 0.8785 H 0 0 0 0 0 0 10.1397 4.6028 0.2199 H 0 0 0 0 0 0 12.3853 3.2000 -1.2996 H 0 0 0 0 0 0 12.0646 4.9029 -1.2161 H 0 0 0 0 0 0 11.3644 4.1424 -3.3613 H 0 0 0 0 0 0 9.9143 4.5793 -2.5136 H 0 0 0 0 0 0 10.9356 1.6894 -2.4527 H 0 0 0 0 0 0 10.1747 2.2578 -3.8888 H 0 0 0 0 0 0 8.8736 2.1127 -2.2170 N 0 3 0 0 0 0 8.8349 1.1023 -2.2240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03588125 > 66.0157 > 8.97622e-05 > 1 $$$$ ZINC03589457 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.8342 0.6385 0.6360 C 0 0 0 0 0 0 8.3804 0.7626 -0.8031 C 0 0 1 0 0 0 8.7812 1.7719 -0.9210 H 0 0 0 0 0 0 9.5487 -0.2350 -0.9700 C 0 0 0 0 0 0 10.1648 -0.1739 -2.3697 C 0 0 0 0 0 0 9.0751 -0.4009 -3.4173 C 0 0 0 0 0 0 7.9279 0.6048 -3.2367 C 0 0 0 0 0 0 6.1428 1.4344 -1.7255 C 0 0 0 0 0 0 4.9573 1.0419 -2.6455 C 0 0 0 0 0 0 3.7411 1.7840 -2.3269 N 0 0 0 0 0 0 3.0158 1.5714 -1.2209 C 0 0 0 0 0 0 3.3651 0.7628 -0.3642 O 0 0 0 0 0 0 1.7219 2.3224 -1.1167 C 0 0 0 0 0 0 1.5820 3.6234 -1.6566 C 0 0 0 0 0 0 0.3627 4.3172 -1.5243 C 0 0 0 0 0 0 -0.7167 3.7184 -0.8492 C 0 0 0 0 0 0 -0.5890 2.4317 -0.3055 C 0 0 0 0 0 0 0.6339 1.7402 -0.4287 C 0 0 0 0 0 0 -1.6572 1.8202 0.3819 N 0 0 0 0 0 0 -2.9642 2.1292 0.3864 C 0 0 0 0 0 0 -3.7156 1.3553 0.9726 O 0 0 0 0 0 0 -3.4340 3.3285 -0.3286 C 0 0 0 0 0 0 -4.7455 3.4301 -0.6480 C 0 0 0 0 0 0 -5.4616 4.5606 -1.2674 C 0 0 0 0 0 0 -6.4692 4.2776 -2.2147 C 0 0 0 0 0 0 -7.1734 5.3198 -2.8494 C 0 0 0 0 0 0 -6.8745 6.6604 -2.5416 C 0 0 0 0 0 0 -5.8754 6.9551 -1.5958 C 0 0 0 0 0 0 -5.1755 5.9109 -0.9616 C 0 0 0 0 0 0 -5.5075 8.5959 -1.2122 Cl 0 0 0 0 0 0 -2.2162 4.5966 -0.6563 S 0 0 0 0 0 0 7.2756 -0.2867 0.7862 H 0 0 0 0 0 0 8.6499 0.6388 1.3613 H 0 0 0 0 0 0 7.1953 1.4746 0.9215 H 0 0 0 0 0 0 10.3273 -0.0268 -0.2330 H 0 0 0 0 0 0 9.2101 -1.2525 -0.7647 H 0 0 0 0 0 0 10.6460 0.7933 -2.5277 H 0 0 0 0 0 0 10.9494 -0.9265 -2.4704 H 0 0 0 0 0 0 9.5017 -0.3047 -4.4178 H 0 0 0 0 0 0 8.6985 -1.4232 -3.3475 H 0 0 0 0 0 0 7.1791 0.3823 -3.9960 H 0 0 0 0 0 0 8.2873 1.6158 -3.4398 H 0 0 0 0 0 0 6.4302 2.4724 -1.9022 H 0 0 0 0 0 0 5.7873 1.3928 -0.6993 H 0 0 0 0 0 0 4.7444 -0.0267 -2.5655 H 0 0 0 0 0 0 5.1823 1.2412 -3.6931 H 0 0 0 0 0 0 3.3462 2.4075 -3.0174 H 0 0 0 0 0 0 2.4034 4.1120 -2.1596 H 0 0 0 0 0 0 0.2542 5.3139 -1.9282 H 0 0 0 0 0 0 0.7428 0.7533 0.0003 H 0 0 0 0 0 0 -1.4526 0.9718 0.8842 H 0 0 0 0 0 0 -5.3928 2.6056 -0.3780 H 0 0 0 0 0 0 -6.7053 3.2523 -2.4626 H 0 0 0 0 0 0 -7.9426 5.0909 -3.5727 H 0 0 0 0 0 0 -7.4119 7.4629 -3.0255 H 0 0 0 0 0 0 -4.4297 6.1616 -0.2234 H 0 0 0 0 0 0 7.3378 0.5481 -1.8648 N 0 3 2 0 0 0 7.0024 -0.3961 -1.7284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 57 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 57 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03589457 > 2_S_57_4_1_3 > 57_R_2_8_7_58 > 47.4013 > 0.000140028 > 1 > 2_S_57_4_1_3 > 57_R_2_8_7_58 $$$$ ZINC03589619 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.1053 2.9538 3.7695 C 0 0 0 0 0 0 -0.6996 2.7141 3.1822 C 0 0 1 0 0 0 0.0296 3.1810 3.8475 H 0 0 0 0 0 0 -0.4071 1.1976 3.1567 C 0 0 0 0 0 0 0.9726 0.8867 2.5630 C 0 0 0 0 0 0 1.1002 1.5150 1.1714 C 0 0 0 0 0 0 0.8126 3.0230 1.2291 C 0 0 0 0 0 0 -0.9338 4.7249 1.6549 C 0 0 0 0 0 0 -0.1654 5.7138 2.5712 C 0 0 0 0 0 0 -0.4826 7.1046 2.2643 N 0 0 0 0 0 0 -0.0861 7.7178 1.1416 C 0 0 0 0 0 0 0.5263 7.1205 0.2591 O 0 0 0 0 0 0 -0.3651 9.1880 1.0538 C 0 0 0 0 0 0 -1.5338 9.7482 1.6236 C 0 0 0 0 0 0 -1.7812 11.1312 1.5163 C 0 0 0 0 0 0 -0.8658 11.9560 0.8379 C 0 0 0 0 0 0 0.2952 11.4119 0.2647 C 0 0 0 0 0 0 0.5356 10.0258 0.3588 C 0 0 0 0 0 0 1.2213 12.2301 -0.4190 N 0 0 0 0 0 0 1.3930 13.5605 -0.3373 C 0 0 0 0 0 0 2.3524 14.0489 -0.9272 O 0 0 0 0 0 0 0.4627 14.3440 0.4872 C 0 0 0 0 0 0 0.8256 15.5586 0.9484 C 0 0 0 0 0 0 -0.0006 16.4394 1.7858 C 0 0 0 0 0 0 -0.3946 17.6884 1.2612 C 0 0 0 0 0 0 -1.1707 18.5767 2.0304 C 0 0 0 0 0 0 -1.5480 18.2266 3.3401 C 0 0 0 0 0 0 -1.1400 16.9920 3.8800 C 0 0 0 0 0 0 -0.3629 16.1005 3.1140 C 0 0 0 0 0 0 0.1515 14.6167 3.8416 Cl 0 0 0 0 0 0 -1.1778 13.6701 0.6836 S 0 0 0 0 0 0 -2.8912 2.5657 3.1198 H 0 0 0 0 0 0 -2.2109 2.4507 4.7325 H 0 0 0 0 0 0 -2.3106 4.0078 3.9570 H 0 0 0 0 0 0 -1.1745 0.6731 2.5840 H 0 0 0 0 0 0 -0.4599 0.7891 4.1681 H 0 0 0 0 0 0 1.1229 -0.1931 2.5040 H 0 0 0 0 0 0 1.7573 1.2676 3.2195 H 0 0 0 0 0 0 2.1043 1.3420 0.7788 H 0 0 0 0 0 0 0.4166 1.0243 0.4760 H 0 0 0 0 0 0 1.5889 3.5155 1.8167 H 0 0 0 0 0 0 0.8783 3.4367 0.2206 H 0 0 0 0 0 0 -0.8005 4.9880 0.6046 H 0 0 0 0 0 0 -2.0061 4.8258 1.8258 H 0 0 0 0 0 0 -0.4043 5.5415 3.6208 H 0 0 0 0 0 0 0.9144 5.5876 2.4755 H 0 0 0 0 0 0 -0.9082 7.6845 2.9744 H 0 0 0 0 0 0 -2.2580 9.1307 2.1339 H 0 0 0 0 0 0 -2.6736 11.5635 1.9463 H 0 0 0 0 0 0 1.4217 9.5985 -0.0904 H 0 0 0 0 0 0 1.9234 11.7695 -0.9742 H 0 0 0 0 0 0 1.8255 15.9192 0.7479 H 0 0 0 0 0 0 -0.1079 17.9647 0.2566 H 0 0 0 0 0 0 -1.4743 19.5273 1.6150 H 0 0 0 0 0 0 -2.1413 18.9076 3.9332 H 0 0 0 0 0 0 -1.4154 16.7293 4.8905 H 0 0 0 0 0 0 -0.5327 3.2973 1.8124 N 0 3 2 0 0 0 -1.1739 2.7844 1.2227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 57 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 57 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03589619 > 2_S_57_4_1_3 > 57_R_2_8_7_58 > 49.3518 > 9.24934e-05 > 1 > 2_S_57_4_1_3 > 57_R_2_8_7_58 $$$$ ZINC03591399 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.3781 -0.7331 0.9323 C 0 0 0 0 0 0 3.5015 -0.1050 -0.4701 C 0 0 1 0 0 0 4.2168 -0.7272 -1.0115 H 0 0 0 0 0 0 2.1854 -0.1930 -1.2772 C 0 0 0 0 0 0 1.1740 0.7492 -0.7709 N 0 0 0 0 0 0 1.6699 2.1307 -0.7378 C 0 0 0 0 0 0 2.9450 2.2206 0.1148 C 0 0 0 0 0 0 3.9782 1.2943 -0.3960 N 0 0 0 0 0 0 5.2299 1.6236 -0.8297 C 0 0 0 0 0 0 6.0622 0.7891 -1.2002 O 0 0 0 0 0 0 5.5864 3.1341 -0.9100 C 0 0 0 0 0 0 5.6869 3.8177 0.1108 O 0 0 0 0 0 0 5.7879 3.6323 -2.2638 C 0 0 0 0 0 0 6.8433 3.2609 -3.0628 C 0 0 0 0 0 0 6.7454 3.9291 -4.2722 N 0 0 0 0 0 0 7.4041 3.8390 -5.0344 H 0 0 0 0 0 0 5.6288 4.7405 -4.2904 C 0 0 0 0 0 0 4.9925 4.5629 -3.0256 C 0 0 0 0 0 0 3.7872 5.2763 -2.7888 C 0 0 0 0 0 0 3.2648 6.1416 -3.7852 C 0 0 0 0 0 0 3.9245 6.3031 -5.0187 C 0 0 0 0 0 0 5.1105 5.5972 -5.2755 C 0 0 0 0 0 0 5.9208 5.7753 -6.7890 Cl 0 0 0 0 0 0 3.1731 5.0646 -1.5737 O 0 0 0 0 0 0 2.0278 5.8374 -1.2452 C 0 0 0 0 0 0 -0.0196 0.4080 -0.2223 C 0 0 0 0 0 0 -0.6911 1.1904 0.4496 O 0 0 0 0 0 0 -0.5507 -0.9804 -0.4510 C 0 0 0 0 0 0 -0.7019 -1.4978 -1.7583 C 0 0 0 0 0 0 -1.2233 -2.7913 -1.9572 C 0 0 0 0 0 0 -1.6155 -3.5710 -0.8519 C 0 0 0 0 0 0 -1.4914 -3.0525 0.4517 C 0 0 0 0 0 0 -0.9696 -1.7589 0.6493 C 0 0 0 0 0 0 -2.1107 -4.8005 -1.0404 N 0 0 0 0 0 0 3.1292 -1.7924 0.8604 H 0 0 0 0 0 0 4.3193 -0.6583 1.4784 H 0 0 0 0 0 0 2.6029 -0.2631 1.5369 H 0 0 0 0 0 0 1.8568 -1.2313 -1.2736 H 0 0 0 0 0 0 2.3792 0.0496 -2.3231 H 0 0 0 0 0 0 1.8797 2.4555 -1.7580 H 0 0 0 0 0 0 0.9278 2.8342 -0.3558 H 0 0 0 0 0 0 3.2486 3.2623 0.1703 H 0 0 0 0 0 0 2.7150 1.9616 1.1482 H 0 0 0 0 0 0 7.6551 2.5736 -2.8541 H 0 0 0 0 0 0 2.3513 6.6955 -3.6307 H 0 0 0 0 0 0 3.5190 6.9641 -5.7712 H 0 0 0 0 0 0 1.7056 5.5879 -0.2342 H 0 0 0 0 0 0 2.2462 6.9060 -1.2669 H 0 0 0 0 0 0 1.1962 5.6220 -1.9172 H 0 0 0 0 0 0 -0.4168 -0.9030 -2.6139 H 0 0 0 0 0 0 -1.3220 -3.1738 -2.9626 H 0 0 0 0 0 0 -1.7968 -3.6354 1.3084 H 0 0 0 0 0 0 -0.8887 -1.3611 1.6510 H 0 0 0 0 0 0 -2.5353 -5.3050 -0.2758 H 0 0 0 0 0 0 -2.3525 -5.1223 -1.9662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03591399 > 2_S_8_4_1_3 > 81.6881 > 9.12267e-05 > 1 > 2_S_8_4_1_3 $$$$ ZINC03592865 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.3791 0.6317 -4.2799 C 0 0 0 0 0 0 2.7122 0.5472 -3.8363 C 0 0 0 0 0 0 3.2730 1.5999 -3.0866 C 0 0 0 0 0 0 2.5033 2.7419 -2.7682 C 0 0 0 0 0 0 1.1747 2.8321 -3.2479 C 0 0 0 0 0 0 0.6129 1.7758 -3.9903 C 0 0 0 0 0 0 3.1078 3.8206 -1.9332 C 0 0 0 0 0 0 4.3117 4.0697 -1.9977 O 0 0 0 0 0 0 2.2181 4.5781 -0.9979 C 0 0 0 0 0 0 2.4291 5.9748 -0.9332 C 0 0 0 0 0 0 1.6568 6.7867 -0.0860 C 0 0 0 0 0 0 0.6659 6.2091 0.7232 C 0 0 0 0 0 0 0.4520 4.8200 0.6870 C 0 0 0 0 0 0 1.2127 3.9874 -0.1705 C 0 0 0 0 0 0 1.0065 2.5757 -0.1453 N 0 0 0 0 0 0 -0.1682 1.9249 -0.1144 C 0 0 0 0 0 0 -1.2570 2.4814 0.0300 O 0 0 0 0 0 0 -0.0879 0.4057 -0.2886 C 0 0 0 0 0 0 -1.4256 -0.1831 -0.3492 N 0 0 0 0 0 0 -2.0882 -0.4238 -1.4812 C 0 0 0 0 0 0 -1.7174 -0.1606 -2.6253 O 0 0 0 0 0 0 -3.3995 -1.1301 -1.1441 C 0 0 0 0 0 0 -3.4711 -2.5190 -1.8321 C 0 0 0 0 0 0 -4.5373 -3.4707 -1.2510 C 0 0 0 0 0 0 -5.9559 -3.3138 -1.8282 C 0 0 0 0 0 0 -6.4292 -1.8813 -2.1337 C 0 0 0 0 0 0 -5.9846 -0.8048 -1.1299 C 0 0 0 0 0 0 -4.6021 -0.2147 -1.4664 C 0 0 0 0 0 0 -3.2045 -1.2490 0.2905 N 0 0 0 0 0 0 -2.0572 -0.7099 0.7053 C 0 0 0 0 0 0 -1.6531 -0.7260 1.8641 O 0 0 0 0 0 0 1.9297 8.4882 -0.0370 Cl 0 0 0 0 0 0 0.9405 -0.1783 -4.8455 H 0 0 0 0 0 0 3.3037 -0.3265 -4.0705 H 0 0 0 0 0 0 4.2978 1.5250 -2.7484 H 0 0 0 0 0 0 0.5665 3.6994 -3.0295 H 0 0 0 0 0 0 -0.4126 1.8353 -4.3286 H 0 0 0 0 0 0 3.1933 6.4367 -1.5433 H 0 0 0 0 0 0 0.0742 6.8307 1.3791 H 0 0 0 0 0 0 -0.3041 4.4005 1.3358 H 0 0 0 0 0 0 1.8035 1.9941 -0.3525 H 0 0 0 0 0 0 0.4675 0.1782 -1.2005 H 0 0 0 0 0 0 0.4821 -0.0193 0.5390 H 0 0 0 0 0 0 -3.6201 -2.4002 -2.9067 H 0 0 0 0 0 0 -2.5004 -3.0089 -1.7336 H 0 0 0 0 0 0 -4.5765 -3.3851 -0.1656 H 0 0 0 0 0 0 -4.2211 -4.4987 -1.4336 H 0 0 0 0 0 0 -6.6567 -3.7800 -1.1340 H 0 0 0 0 0 0 -6.0333 -3.8965 -2.7473 H 0 0 0 0 0 0 -7.5192 -1.8930 -2.1800 H 0 0 0 0 0 0 -6.1084 -1.5972 -3.1370 H 0 0 0 0 0 0 -6.0252 -1.1770 -0.1058 H 0 0 0 0 0 0 -6.7070 0.0114 -1.1747 H 0 0 0 0 0 0 -4.4874 0.7262 -0.9239 H 0 0 0 0 0 0 -4.5755 0.0663 -2.5210 H 0 0 0 0 0 0 -3.8585 -1.6983 0.9094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 M END > ZINC03592865 > 2.83685 > 9.78996e-05 > 1 $$$$ ZINC03593052 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4202 -2.0432 1.7731 C 0 0 0 0 0 0 1.2591 -1.8637 0.2509 C 0 0 1 0 0 0 2.3465 -2.6154 -0.5226 C 0 0 0 0 0 0 3.5509 -2.3623 -0.4629 O 0 0 0 0 0 0 1.7704 -3.5635 -1.2621 N 0 0 0 0 0 0 0.4400 -3.5351 -1.1385 C 0 0 0 0 0 0 -0.3657 -4.2254 -1.7551 O 0 0 0 0 0 0 0.1144 -2.6217 -0.2224 N 0 0 0 0 0 0 2.4872 -4.4149 -2.2122 C 0 0 0 0 0 0 2.8836 -5.7463 -1.5662 C 0 0 0 0 0 0 2.6285 -5.9557 -0.3800 O 0 0 0 0 0 0 3.5055 -6.6134 -2.3795 N 0 0 0 0 0 0 4.0081 -7.9186 -2.1331 C 0 0 0 0 0 0 3.9241 -8.5894 -0.8906 C 0 0 0 0 0 0 4.4524 -9.8848 -0.7445 C 0 0 0 0 0 0 5.0738 -10.5320 -1.8382 C 0 0 0 0 0 0 5.1531 -9.8579 -3.0720 C 0 0 0 0 0 0 4.6251 -8.5530 -3.2334 C 0 0 0 0 0 0 4.6732 -7.8430 -4.4184 O 0 0 0 0 0 0 5.2865 -8.4572 -5.5431 C 0 0 0 0 0 0 5.6170 -11.7971 -1.7840 O 0 0 0 0 0 0 5.5510 -12.5024 -0.5530 C 0 0 0 0 0 0 1.2190 -0.3804 -0.1579 C 0 0 0 0 0 0 2.2983 0.4736 0.1738 C 0 0 0 0 0 0 2.2778 1.8363 -0.1813 C 0 0 0 0 0 0 1.1725 2.3669 -0.8711 C 0 0 0 0 0 0 0.0908 1.5331 -1.2046 C 0 0 0 0 0 0 0.1118 0.1709 -0.8507 C 0 0 0 0 0 0 -1.4984 2.2891 -2.1932 Br 0 0 0 0 0 0 0.5930 -1.5845 2.3146 H 0 0 0 0 0 0 1.4551 -3.0983 2.0496 H 0 0 0 0 0 0 2.3434 -1.5900 2.1353 H 0 0 0 0 0 0 -0.8354 -2.4332 0.0508 H 0 0 0 0 0 0 1.8666 -4.6119 -3.0880 H 0 0 0 0 0 0 3.3860 -3.9123 -2.5732 H 0 0 0 0 0 0 3.6538 -6.3093 -3.3302 H 0 0 0 0 0 0 3.4590 -8.1362 -0.0294 H 0 0 0 0 0 0 4.3659 -10.3583 0.2212 H 0 0 0 0 0 0 5.6319 -10.3758 -3.8879 H 0 0 0 0 0 0 4.7680 -9.3733 -5.8296 H 0 0 0 0 0 0 5.2442 -7.7763 -6.3932 H 0 0 0 0 0 0 6.3372 -8.6803 -5.3525 H 0 0 0 0 0 0 6.0196 -13.4792 -0.6724 H 0 0 0 0 0 0 6.0861 -11.9751 0.2379 H 0 0 0 0 0 0 4.5183 -12.6683 -0.2432 H 0 0 0 0 0 0 3.1608 0.0829 0.6966 H 0 0 0 0 0 0 3.1121 2.4737 0.0741 H 0 0 0 0 0 0 1.1511 3.4112 -1.1465 H 0 0 0 0 0 0 -0.7398 -0.4319 -1.1267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593052 > 2_R_8_3_23_1 > -37.8648 > 7.65751e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC03593304 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4663 -2.0812 1.7643 C 0 0 0 0 0 0 1.2857 -1.8880 0.2459 C 0 0 1 0 0 0 2.3751 -2.6160 -0.5472 C 0 0 0 0 0 0 3.5760 -2.3436 -0.5010 O 0 0 0 0 0 0 1.8047 -3.5665 -1.2880 N 0 0 0 0 0 0 0.4754 -3.5583 -1.1501 C 0 0 0 0 0 0 -0.3271 -4.2539 -1.7650 O 0 0 0 0 0 0 0.1467 -2.6575 -0.2227 N 0 0 0 0 0 0 2.5235 -4.4021 -2.2505 C 0 0 0 0 0 0 2.9422 -5.7325 -1.6165 C 0 0 0 0 0 0 2.7103 -5.9471 -0.4270 O 0 0 0 0 0 0 3.5547 -6.5924 -2.4445 N 0 0 0 0 0 0 4.0710 -7.8962 -2.2127 C 0 0 0 0 0 0 4.0491 -8.5604 -0.9622 C 0 0 0 0 0 0 4.5843 -9.8549 -0.8182 C 0 0 0 0 0 0 5.1500 -10.4892 -1.9492 C 0 0 0 0 0 0 5.1765 -9.8353 -3.1949 C 0 0 0 0 0 0 4.6380 -8.5337 -3.3379 C 0 0 0 0 0 0 4.6294 -7.8303 -4.5272 O 0 0 0 0 0 0 5.1871 -8.4492 -5.6777 C 0 0 0 0 0 0 4.5187 -10.4226 0.4356 O 0 0 0 0 0 0 5.0469 -11.7285 0.6121 C 0 0 0 0 0 0 1.2199 -0.4013 -0.1468 C 0 0 0 0 0 0 2.2896 0.4651 0.1839 C 0 0 0 0 0 0 2.2457 1.8309 -0.1566 C 0 0 0 0 0 0 1.1264 2.3523 -0.8306 C 0 0 0 0 0 0 0.0540 1.5060 -1.1629 C 0 0 0 0 0 0 0.0982 0.1407 -0.8235 C 0 0 0 0 0 0 -1.5552 2.2488 -2.1290 Br 0 0 0 0 0 0 0.6388 -1.6402 2.3198 H 0 0 0 0 0 0 1.5192 -3.1387 2.0290 H 0 0 0 0 0 0 2.3871 -1.6191 2.1212 H 0 0 0 0 0 0 -0.8025 -2.4863 0.0636 H 0 0 0 0 0 0 1.8974 -4.6007 -3.1220 H 0 0 0 0 0 0 3.4129 -3.8860 -2.6158 H 0 0 0 0 0 0 3.6744 -6.2867 -3.3985 H 0 0 0 0 0 0 3.6247 -8.0988 -0.0846 H 0 0 0 0 0 0 5.5722 -11.4803 -1.8878 H 0 0 0 0 0 0 5.6187 -10.3588 -4.0277 H 0 0 0 0 0 0 5.1015 -7.7723 -6.5278 H 0 0 0 0 0 0 6.2463 -8.6696 -5.5384 H 0 0 0 0 0 0 4.6564 -9.3672 -5.9339 H 0 0 0 0 0 0 4.5257 -12.4569 -0.0105 H 0 0 0 0 0 0 6.1146 -11.7600 0.3910 H 0 0 0 0 0 0 4.9170 -12.0310 1.6512 H 0 0 0 0 0 0 3.1627 0.0816 0.6944 H 0 0 0 0 0 0 3.0730 2.4778 0.0979 H 0 0 0 0 0 0 1.0871 3.3989 -1.0946 H 0 0 0 0 0 0 -0.7468 -0.4718 -1.0979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593304 > 2_R_8_3_23_1 > -36.0012 > 9.09307e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC03593306 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.0986 4.3704 -1.7309 C 0 0 0 0 0 0 2.1599 3.8977 -0.2651 C 0 0 2 0 0 0 2.4136 5.0653 0.6925 C 0 0 0 0 0 0 1.6395 6.0075 0.8685 O 0 0 0 0 0 0 3.5867 4.8783 1.2976 N 0 0 0 0 0 0 4.1465 3.7231 0.9254 C 0 0 0 0 0 0 5.1778 3.2320 1.3741 O 0 0 0 0 0 0 3.3937 3.1702 -0.0270 N 0 0 0 0 0 0 4.1127 5.7433 2.3542 C 0 0 0 0 0 0 5.0329 6.8215 1.7727 C 0 0 0 0 0 0 5.2754 6.8381 0.5662 O 0 0 0 0 0 0 5.5192 7.6990 2.6634 N 0 0 0 0 0 0 6.3837 8.8138 2.4904 C 0 0 0 0 0 0 6.9830 9.1846 1.2621 C 0 0 0 0 0 0 7.8313 10.3054 1.1772 C 0 0 0 0 0 0 8.0809 11.0625 2.3460 C 0 0 0 0 0 0 7.4915 10.6985 3.5709 C 0 0 0 0 0 0 6.6390 9.5713 3.6544 C 0 0 0 0 0 0 6.0278 9.1528 4.8208 O 0 0 0 0 0 0 6.2537 9.9046 6.0047 C 0 0 0 0 0 0 8.3689 10.5904 -0.0591 O 0 0 0 0 0 0 9.2229 11.7183 -0.1784 C 0 0 0 0 0 0 0.9010 3.1142 0.1480 C 0 0 0 0 0 0 0.9767 1.7894 0.6482 C 0 0 0 0 0 0 -0.1917 1.0901 1.0095 C 0 0 0 0 0 0 -1.4515 1.7019 0.8739 C 0 0 0 0 0 0 -1.5422 3.0140 0.3775 C 0 0 0 0 0 0 -0.3753 3.7125 0.0168 C 0 0 0 0 0 0 -3.3477 3.8950 0.1811 Br 0 0 0 0 0 0 1.2493 5.0315 -1.9057 H 0 0 0 0 0 0 2.9951 4.9274 -2.0086 H 0 0 0 0 0 0 2.0064 3.5266 -2.4146 H 0 0 0 0 0 0 3.6252 2.2989 -0.4734 H 0 0 0 0 0 0 3.2956 6.2225 2.8960 H 0 0 0 0 0 0 4.6704 5.1557 3.0854 H 0 0 0 0 0 0 5.2219 7.5775 3.6198 H 0 0 0 0 0 0 6.8112 8.6228 0.3575 H 0 0 0 0 0 0 8.7237 11.9289 2.3303 H 0 0 0 0 0 0 7.7128 11.3053 4.4347 H 0 0 0 0 0 0 7.3093 9.9078 6.2800 H 0 0 0 0 0 0 5.9039 10.9323 5.8977 H 0 0 0 0 0 0 5.7008 9.4536 6.8287 H 0 0 0 0 0 0 9.5585 11.8068 -1.2116 H 0 0 0 0 0 0 8.7022 12.6416 0.0790 H 0 0 0 0 0 0 10.1097 11.6149 0.4482 H 0 0 0 0 0 0 1.9252 1.2864 0.7665 H 0 0 0 0 0 0 -0.1222 0.0816 1.3913 H 0 0 0 0 0 0 -2.3499 1.1694 1.1496 H 0 0 0 0 0 0 -0.4712 4.7232 -0.3535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593306 > 2_S_8_3_23_1 > -35.8408 > 6.10433e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC03593388 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8996 -2.2743 1.6637 C 0 0 0 0 0 0 1.0602 -1.9104 0.1748 C 0 0 1 0 0 0 2.2532 -2.6346 -0.4562 C 0 0 0 0 0 0 3.4294 -2.4670 -0.1294 O 0 0 0 0 0 0 1.8051 -3.4530 -1.4084 N 0 0 0 0 0 0 0.4796 -3.3558 -1.5486 C 0 0 0 0 0 0 -0.2078 -3.9181 -2.3954 O 0 0 0 0 0 0 0.0086 -2.5355 -0.6080 N 0 0 0 0 0 0 2.6700 -4.2311 -2.2959 C 0 0 0 0 0 0 2.8973 -5.6411 -1.7415 C 0 0 0 0 0 0 2.3328 -5.9961 -0.7065 O 0 0 0 0 0 0 3.7441 -6.4100 -2.4468 N 0 0 0 0 0 0 4.1505 -7.7514 -2.2025 C 0 0 0 0 0 0 3.3890 -8.6694 -1.4456 C 0 0 0 0 0 0 3.8418 -9.9882 -1.2653 C 0 0 0 0 0 0 5.0603 -10.4202 -1.8432 C 0 0 0 0 0 0 5.8232 -9.5120 -2.6120 C 0 0 0 0 0 0 5.3575 -8.1845 -2.7894 C 0 0 0 0 0 0 6.9990 -9.9887 -3.1558 O 0 0 0 0 0 0 7.8192 -9.0968 -3.8944 C 0 0 0 0 0 0 5.5598 -11.6987 -1.7046 O 0 0 0 0 0 0 4.8306 -12.6288 -0.9187 C 0 0 0 0 0 0 1.1619 -0.3905 -0.0445 C 0 0 0 0 0 0 2.1805 0.3504 0.6021 C 0 0 0 0 0 0 2.2857 1.7433 0.4236 C 0 0 0 0 0 0 1.3686 2.4180 -0.4029 C 0 0 0 0 0 0 0.3490 1.6974 -1.0492 C 0 0 0 0 0 0 0.2444 0.3051 -0.8716 C 0 0 0 0 0 0 -0.9700 2.6599 -2.2358 Br 0 0 0 0 0 0 -0.0024 -1.8294 2.0839 H 0 0 0 0 0 0 0.8357 -3.3543 1.8068 H 0 0 0 0 0 0 1.7460 -1.9258 2.2562 H 0 0 0 0 0 0 -0.9692 -2.3208 -0.5067 H 0 0 0 0 0 0 2.2258 -4.3066 -3.2898 H 0 0 0 0 0 0 3.6327 -3.7325 -2.4206 H 0 0 0 0 0 0 4.1901 -5.9550 -3.2264 H 0 0 0 0 0 0 2.4471 -8.3875 -0.9989 H 0 0 0 0 0 0 3.2280 -10.6521 -0.6774 H 0 0 0 0 0 0 5.9263 -7.4791 -3.3735 H 0 0 0 0 0 0 7.3055 -8.7253 -4.7819 H 0 0 0 0 0 0 8.1450 -8.2546 -3.2825 H 0 0 0 0 0 0 8.7120 -9.6252 -4.2285 H 0 0 0 0 0 0 4.7300 -12.2877 0.1125 H 0 0 0 0 0 0 3.8411 -12.8156 -1.3379 H 0 0 0 0 0 0 5.3646 -13.5788 -0.9002 H 0 0 0 0 0 0 2.9001 -0.1510 1.2350 H 0 0 0 0 0 0 3.0721 2.2937 0.9198 H 0 0 0 0 0 0 1.4444 3.4862 -0.5439 H 0 0 0 0 0 0 -0.5537 -0.2073 -1.3866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593388 > 2_R_8_3_23_1 > -25.0297 > 6.56211e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC03593390 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4872 3.9141 -1.7129 C 0 0 0 0 0 0 2.2531 3.7056 -0.2038 C 0 0 2 0 0 0 2.3577 5.0232 0.5694 C 0 0 0 0 0 0 1.5973 5.9818 0.4269 O 0 0 0 0 0 0 3.3861 4.9456 1.4144 N 0 0 0 0 0 0 3.9688 3.7442 1.3610 C 0 0 0 0 0 0 4.8801 3.3431 2.0786 O 0 0 0 0 0 0 3.3948 3.0325 0.3898 N 0 0 0 0 0 0 3.7284 5.9801 2.3911 C 0 0 0 0 0 0 4.7990 6.9248 1.8356 C 0 0 0 0 0 0 5.2062 6.7860 0.6820 O 0 0 0 0 0 0 5.2425 7.8622 2.6900 N 0 0 0 0 0 0 6.2131 8.8806 2.4774 C 0 0 0 0 0 0 6.5479 9.3820 1.2000 C 0 0 0 0 0 0 7.5007 10.4074 1.0674 C 0 0 0 0 0 0 8.1334 10.9589 2.2080 C 0 0 0 0 0 0 7.7961 10.4719 3.4912 C 0 0 0 0 0 0 6.8330 9.4385 3.6148 C 0 0 0 0 0 0 8.4396 11.0496 4.5671 O 0 0 0 0 0 0 8.1650 10.5584 5.8697 C 0 0 0 0 0 0 9.0750 11.9653 2.1466 O 0 0 0 0 0 0 9.4538 12.4611 0.8717 C 0 0 0 0 0 0 0.9138 3.0050 0.0869 C 0 0 0 0 0 0 0.8497 1.7864 0.8095 C 0 0 0 0 0 0 -0.3884 1.1599 1.0530 C 0 0 0 0 0 0 -1.5789 1.7388 0.5764 C 0 0 0 0 0 0 -1.5307 2.9453 -0.1435 C 0 0 0 0 0 0 -0.2942 3.5713 -0.3866 C 0 0 0 0 0 0 -3.2362 3.7790 -0.8295 Br 0 0 0 0 0 0 1.7082 4.5326 -2.1596 H 0 0 0 0 0 0 3.4376 4.4152 -1.9044 H 0 0 0 0 0 0 2.4995 2.9633 -2.2458 H 0 0 0 0 0 0 3.6782 2.0967 0.1528 H 0 0 0 0 0 0 2.8441 6.5614 2.6576 H 0 0 0 0 0 0 4.0925 5.5239 3.3131 H 0 0 0 0 0 0 4.8715 7.8028 3.6241 H 0 0 0 0 0 0 6.0801 9.0011 0.3042 H 0 0 0 0 0 0 7.7257 10.7558 0.0719 H 0 0 0 0 0 0 6.5633 9.0559 4.5859 H 0 0 0 0 0 0 7.1183 10.7054 6.1386 H 0 0 0 0 0 0 8.4194 9.5015 5.9596 H 0 0 0 0 0 0 8.7701 11.1048 6.5931 H 0 0 0 0 0 0 9.8879 11.6761 0.2510 H 0 0 0 0 0 0 8.6070 12.9097 0.3507 H 0 0 0 0 0 0 10.2098 13.2358 0.9985 H 0 0 0 0 0 0 1.7416 1.3113 1.1909 H 0 0 0 0 0 0 -0.4257 0.2324 1.6063 H 0 0 0 0 0 0 -2.5303 1.2618 0.7607 H 0 0 0 0 0 0 -0.2853 4.5025 -0.9349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593390 > 2_S_8_3_23_1 > -24.8573 > 9.15545e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC03594146 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -9.0227 2.4894 -1.5417 C 0 0 0 0 0 0 -7.8664 1.6372 -0.9739 C 0 0 1 0 0 0 -6.5463 2.4101 -0.8543 C 0 0 0 0 0 0 -5.9749 2.9898 -1.7760 O 0 0 0 0 0 0 -6.1501 2.3992 0.4192 N 0 0 0 0 0 0 -7.0893 1.8788 1.2122 C 0 0 0 0 0 0 -7.0652 1.8186 2.4377 O 0 0 0 0 0 0 -8.1085 1.4761 0.4536 N 0 0 0 0 0 0 -4.9499 3.0784 0.9106 C 0 0 0 0 0 0 -3.7579 2.1175 0.9480 C 0 0 0 0 0 0 -3.9341 0.9116 0.7738 O 0 0 0 0 0 0 -2.5677 2.6902 1.1839 N 0 0 0 0 0 0 -1.2699 2.1227 1.2860 C 0 0 0 0 0 0 -0.9799 0.7484 1.1176 C 0 0 0 0 0 0 0.3412 0.2805 1.2365 C 0 0 0 0 0 0 1.3954 1.1786 1.5251 C 0 0 0 0 0 0 1.0989 2.5452 1.6900 C 0 0 0 0 0 0 -0.2272 3.0305 1.5728 C 0 0 0 0 0 0 -0.5782 4.3590 1.7234 O 0 0 0 0 0 0 0.4524 5.2971 1.9990 C 0 0 0 0 0 0 2.7156 0.8074 1.6588 O 0 0 0 0 0 0 3.0459 -0.5640 1.4937 C 0 0 0 0 0 0 -7.6484 0.2870 -1.7067 C 0 0 0 0 0 0 -7.7178 -0.9265 -0.9671 C 0 0 0 0 0 0 -7.5166 -2.1780 -1.5767 C 0 0 0 0 0 0 -7.2407 -2.2527 -2.9497 C 0 0 0 0 0 0 -7.1689 -1.0705 -3.7035 C 0 0 0 0 0 0 -7.3680 0.1892 -3.1045 C 0 0 0 0 0 0 -7.2407 1.7742 -4.3565 Br 0 0 0 0 0 0 -9.1813 3.3886 -0.9448 H 0 0 0 0 0 0 -8.8442 2.8348 -2.5555 H 0 0 0 0 0 0 -9.9574 1.9289 -1.5471 H 0 0 0 0 0 0 -8.9395 1.0561 0.8348 H 0 0 0 0 0 0 -5.1149 3.4735 1.9143 H 0 0 0 0 0 0 -4.7077 3.9331 0.2766 H 0 0 0 0 0 0 -2.5697 3.6910 1.3133 H 0 0 0 0 0 0 -1.7505 0.0274 0.8948 H 0 0 0 0 0 0 0.5158 -0.7755 1.1001 H 0 0 0 0 0 0 1.9223 3.2065 1.9089 H 0 0 0 0 0 0 0.0193 6.2938 2.0826 H 0 0 0 0 0 0 0.9517 5.0754 2.9433 H 0 0 0 0 0 0 1.1910 5.3259 1.1967 H 0 0 0 0 0 0 2.7936 -0.9173 0.4929 H 0 0 0 0 0 0 4.1198 -0.6941 1.6275 H 0 0 0 0 0 0 2.5439 -1.1871 2.2350 H 0 0 0 0 0 0 -7.9155 -0.9335 0.0938 H 0 0 0 0 0 0 -7.5683 -3.0821 -0.9862 H 0 0 0 0 0 0 -7.0818 -3.2107 -3.4234 H 0 0 0 0 0 0 -6.9561 -1.1232 -4.7611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594146 > 2_R_8_3_23_1 > -33.083 > 8.92304e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC03594148 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.7546 2.0115 1.4365 C 0 0 0 0 0 0 -1.2706 1.6173 0.0183 C 0 0 2 0 0 0 -1.3998 2.8400 -0.8879 C 0 0 0 0 0 0 -0.6493 3.8160 -0.8543 O 0 0 0 0 0 0 -2.4450 2.6582 -1.6976 N 0 0 0 0 0 0 -2.9645 1.4325 -1.5560 C 0 0 0 0 0 0 -3.8817 0.9477 -2.2121 O 0 0 0 0 0 0 -2.2918 0.7902 -0.5970 N 0 0 0 0 0 0 -2.8376 3.5928 -2.7518 C 0 0 0 0 0 0 -3.9417 4.5349 -2.2638 C 0 0 0 0 0 0 -4.3079 4.4993 -1.0884 O 0 0 0 0 0 0 -4.4401 5.3615 -3.1956 N 0 0 0 0 0 0 -5.4536 6.3526 -3.1099 C 0 0 0 0 0 0 -6.1785 6.6589 -1.9344 C 0 0 0 0 0 0 -7.1668 7.6597 -1.9487 C 0 0 0 0 0 0 -7.4476 8.3715 -3.1385 C 0 0 0 0 0 0 -6.7221 8.0605 -4.3046 C 0 0 0 0 0 0 -5.7240 7.0548 -4.3047 C 0 0 0 0 0 0 -4.9809 6.7062 -5.4168 O 0 0 0 0 0 0 -5.2338 7.3932 -6.6343 C 0 0 0 0 0 0 -8.3966 9.3651 -3.2421 O 0 0 0 0 0 0 -9.1452 9.7001 -2.0825 C 0 0 0 0 0 0 0.1537 0.9993 -0.0322 C 0 0 0 0 0 0 0.8912 0.8584 1.1751 C 0 0 0 0 0 0 2.1859 0.3084 1.1950 C 0 0 0 0 0 0 2.7846 -0.1195 0.0014 C 0 0 0 0 0 0 2.0798 0.0071 -1.2058 C 0 0 0 0 0 0 0.7827 0.5564 -1.2379 C 0 0 0 0 0 0 -0.0711 0.6522 -3.0714 Br 0 0 0 0 0 0 -1.0940 2.7502 1.8932 H 0 0 0 0 0 0 -2.7478 2.4648 1.4100 H 0 0 0 0 0 0 -1.8170 1.1475 2.0981 H 0 0 0 0 0 0 -2.4807 -0.1631 -0.3364 H 0 0 0 0 0 0 -1.9807 4.1853 -3.0769 H 0 0 0 0 0 0 -3.1887 3.0474 -3.6295 H 0 0 0 0 0 0 -4.0433 5.2839 -4.1203 H 0 0 0 0 0 0 -5.9993 6.1423 -1.0048 H 0 0 0 0 0 0 -7.6945 7.8597 -1.0291 H 0 0 0 0 0 0 -6.9575 8.6190 -5.1967 H 0 0 0 0 0 0 -6.2607 7.2438 -6.9709 H 0 0 0 0 0 0 -5.0361 8.4617 -6.5380 H 0 0 0 0 0 0 -4.5740 7.0056 -7.4104 H 0 0 0 0 0 0 -9.7236 8.8486 -1.7215 H 0 0 0 0 0 0 -8.4993 10.0645 -1.2825 H 0 0 0 0 0 0 -9.8486 10.4962 -2.3259 H 0 0 0 0 0 0 0.4893 1.1701 2.1259 H 0 0 0 0 0 0 2.7209 0.2176 2.1299 H 0 0 0 0 0 0 3.7795 -0.5410 0.0097 H 0 0 0 0 0 0 2.5376 -0.3200 -2.1279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594148 > 2_S_8_3_23_1 > -32.2757 > 0.00011257 > 1 > 2_S_8_3_23_1 $$$$ ZINC03594414 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.6445 4.1877 1.6103 C 0 0 0 0 0 0 2.3779 3.6930 0.1716 C 0 0 1 0 0 0 2.6416 4.7713 -0.8887 C 0 0 0 0 0 0 1.9723 5.7899 -1.0515 O 0 0 0 0 0 0 3.6946 4.4116 -1.6240 N 0 0 0 0 0 0 4.1591 3.2154 -1.2576 C 0 0 0 0 0 0 5.0541 2.5762 -1.8021 O 0 0 0 0 0 0 3.4766 2.8065 -0.1888 N 0 0 0 0 0 0 4.1701 5.1542 -2.7923 C 0 0 0 0 0 0 5.2511 6.1639 -2.3939 C 0 0 0 0 0 0 5.7558 6.1131 -1.2727 O 0 0 0 0 0 0 5.5755 7.0589 -3.3393 N 0 0 0 0 0 0 6.5133 8.1266 -3.3217 C 0 0 0 0 0 0 7.4176 8.3851 -2.2631 C 0 0 0 0 0 0 8.3195 9.4649 -2.3260 C 0 0 0 0 0 0 8.3121 10.2942 -3.4722 C 0 0 0 0 0 0 7.4198 10.0407 -4.5303 C 0 0 0 0 0 0 6.5140 8.9545 -4.4656 C 0 0 0 0 0 0 5.6135 8.6422 -5.4659 O 0 0 0 0 0 0 5.5680 9.4777 -6.6137 C 0 0 0 0 0 0 9.1615 9.6397 -1.2494 O 0 0 0 0 0 0 10.0723 10.7285 -1.2767 C 0 0 0 0 0 0 0.9845 3.0408 -0.0337 C 0 0 0 0 0 0 0.9056 1.7109 -0.5340 C 0 0 0 0 0 0 -0.3291 1.0722 -0.7492 C 0 0 0 0 0 0 -1.5257 1.7473 -0.4681 C 0 0 0 0 0 0 -1.4764 3.0591 0.0294 C 0 0 0 0 0 0 -0.2463 3.7099 0.2500 C 0 0 0 0 0 0 -0.3829 5.5903 0.9862 Br 0 0 0 0 0 0 2.4995 3.3875 2.3359 H 0 0 0 0 0 0 3.6688 4.5482 1.7187 H 0 0 0 0 0 0 2.0103 5.0178 1.9056 H 0 0 0 0 0 0 3.6677 1.9369 0.2797 H 0 0 0 0 0 0 4.5827 4.4734 -3.5386 H 0 0 0 0 0 0 3.3412 5.6774 -3.2722 H 0 0 0 0 0 0 5.0578 7.0043 -4.2034 H 0 0 0 0 0 0 7.4459 7.7652 -1.3808 H 0 0 0 0 0 0 8.9844 11.1329 -3.5658 H 0 0 0 0 0 0 7.4534 10.6986 -5.3843 H 0 0 0 0 0 0 4.8020 9.1102 -7.2964 H 0 0 0 0 0 0 5.3085 10.5041 -6.3503 H 0 0 0 0 0 0 6.5177 9.4703 -7.1503 H 0 0 0 0 0 0 10.7712 10.6427 -2.1097 H 0 0 0 0 0 0 9.5497 11.6840 -1.3382 H 0 0 0 0 0 0 10.6560 10.7313 -0.3562 H 0 0 0 0 0 0 1.7904 1.1417 -0.7742 H 0 0 0 0 0 0 -0.3568 0.0619 -1.1330 H 0 0 0 0 0 0 -2.4777 1.2631 -0.6318 H 0 0 0 0 0 0 -2.3955 3.5823 0.2493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594414 > 2_R_8_3_23_1 > -30.7869 > 0.000106458 > 1 > 2_R_8_3_23_1 $$$$ ZINC03594416 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.5741 -0.8312 0.1011 C 0 0 0 0 0 0 3.3244 -1.6558 -0.2979 C 0 0 2 0 0 0 2.3836 -0.7466 -1.0860 C 0 0 0 0 0 0 2.5708 -0.3892 -2.2497 O 0 0 0 0 0 0 1.3521 -0.4244 -0.3029 N 0 0 0 0 0 0 1.3945 -1.0895 0.8582 C 0 0 0 0 0 0 0.5489 -1.0610 1.7476 O 0 0 0 0 0 0 2.5021 -1.8360 0.8841 N 0 0 0 0 0 0 0.2142 0.3851 -0.7372 C 0 0 0 0 0 0 0.4050 1.8517 -0.3399 C 0 0 0 0 0 0 1.4644 2.2193 0.1683 O 0 0 0 0 0 0 -0.6421 2.6520 -0.5910 N 0 0 0 0 0 0 -0.8246 4.0425 -0.3602 C 0 0 0 0 0 0 0.1543 4.9014 0.1960 C 0 0 0 0 0 0 -0.1081 6.2712 0.3911 C 0 0 0 0 0 0 -1.3738 6.7832 0.0204 C 0 0 0 0 0 0 -2.3513 5.9362 -0.5339 C 0 0 0 0 0 0 -2.0858 4.5593 -0.7294 C 0 0 0 0 0 0 -2.9946 3.6689 -1.2681 O 0 0 0 0 0 0 -4.2749 4.1581 -1.6409 C 0 0 0 0 0 0 0.9037 7.0298 0.9383 O 0 0 0 0 0 0 0.6683 8.4138 1.1505 C 0 0 0 0 0 0 3.6335 -2.9761 -1.0557 C 0 0 0 0 0 0 4.9859 -3.3150 -1.3341 C 0 0 0 0 0 0 5.3303 -4.4951 -2.0182 C 0 0 0 0 0 0 4.3269 -5.3759 -2.4464 C 0 0 0 0 0 0 2.9828 -5.0671 -2.1852 C 0 0 0 0 0 0 2.6260 -3.8883 -1.5009 C 0 0 0 0 0 0 0.6392 -3.6208 -1.2165 Br 0 0 0 0 0 0 5.2227 -1.3820 0.7824 H 0 0 0 0 0 0 5.1578 -0.5413 -0.7742 H 0 0 0 0 0 0 4.2980 0.0974 0.6052 H 0 0 0 0 0 0 2.7338 -2.4507 1.6463 H 0 0 0 0 0 0 -0.7094 0.0069 -0.2957 H 0 0 0 0 0 0 0.0900 0.3220 -1.8195 H 0 0 0 0 0 0 -1.4501 2.2124 -1.0058 H 0 0 0 0 0 0 1.1269 4.5364 0.4859 H 0 0 0 0 0 0 -1.6210 7.8253 0.1508 H 0 0 0 0 0 0 -3.3007 6.3723 -0.8015 H 0 0 0 0 0 0 -4.2000 4.9205 -2.4176 H 0 0 0 0 0 0 -4.8708 3.3383 -2.0418 H 0 0 0 0 0 0 -4.8115 4.5659 -0.7831 H 0 0 0 0 0 0 0.4618 8.9313 0.2127 H 0 0 0 0 0 0 -0.1577 8.5759 1.8442 H 0 0 0 0 0 0 1.5585 8.8665 1.5871 H 0 0 0 0 0 0 5.8038 -2.6796 -1.0345 H 0 0 0 0 0 0 6.3685 -4.7221 -2.2164 H 0 0 0 0 0 0 4.5848 -6.2829 -2.9741 H 0 0 0 0 0 0 2.2064 -5.7421 -2.5143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594416 > 2_S_8_3_23_1 > -30.4111 > 0.000160709 > 1 > 2_S_8_3_23_1 $$$$ ZINC03594540 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.9451 12.5547 -2.3816 C 0 0 0 0 0 0 -0.8943 11.8147 -1.0269 C 0 0 1 0 0 0 -0.7134 10.2979 -1.1713 C 0 0 0 0 0 0 -1.4481 9.5500 -1.8137 O 0 0 0 0 0 0 0.3993 9.9299 -0.5345 N 0 0 0 0 0 0 1.0927 10.9932 -0.1217 C 0 0 0 0 0 0 2.2009 10.9866 0.4054 O 0 0 0 0 0 0 0.4056 12.0928 -0.4303 N 0 0 0 0 0 0 0.9070 8.5575 -0.4982 C 0 0 0 0 0 0 0.4070 7.8281 0.7524 C 0 0 0 0 0 0 -0.1370 8.4600 1.6580 O 0 0 0 0 0 0 0.6281 6.5029 0.7773 N 0 0 0 0 0 0 0.2789 5.5549 1.7792 C 0 0 0 0 0 0 -0.7589 5.7585 2.7156 C 0 0 0 0 0 0 -1.0638 4.7663 3.6639 C 0 0 0 0 0 0 -0.3445 3.5468 3.6920 C 0 0 0 0 0 0 0.6873 3.3289 2.7510 C 0 0 0 0 0 0 0.9867 4.3352 1.7978 C 0 0 0 0 0 0 1.3511 2.1207 2.8212 O 0 0 0 0 0 0 2.4172 1.8751 1.9175 C 0 0 0 0 0 0 -0.5937 2.5343 4.5953 O 0 0 0 0 0 0 -1.6110 2.7284 5.5660 C 0 0 0 0 0 0 -2.0776 12.1390 -0.0772 C 0 0 0 0 0 0 -1.8087 12.6696 1.2153 C 0 0 0 0 0 0 -2.8413 12.9707 2.1218 C 0 0 0 0 0 0 -4.1782 12.7507 1.7597 C 0 0 0 0 0 0 -4.4715 12.2302 0.4894 C 0 0 0 0 0 0 -3.4462 11.9240 -0.4273 C 0 0 0 0 0 0 -4.0668 11.1975 -2.2115 Br 0 0 0 0 0 0 -0.0551 12.3497 -2.9781 H 0 0 0 0 0 0 -1.7893 12.2630 -2.9992 H 0 0 0 0 0 0 -1.0033 13.6335 -2.2375 H 0 0 0 0 0 0 0.7368 13.0197 -0.2216 H 0 0 0 0 0 0 1.9982 8.5508 -0.4977 H 0 0 0 0 0 0 0.5927 8.0111 -1.3891 H 0 0 0 0 0 0 1.1491 6.1393 -0.0037 H 0 0 0 0 0 0 -1.3432 6.6667 2.7215 H 0 0 0 0 0 0 -1.8623 4.9682 4.3602 H 0 0 0 0 0 0 1.7699 4.1854 1.0723 H 0 0 0 0 0 0 2.8387 0.8907 2.1203 H 0 0 0 0 0 0 3.2176 2.6065 2.0364 H 0 0 0 0 0 0 2.0715 1.8781 0.8830 H 0 0 0 0 0 0 -1.3928 3.5835 6.2072 H 0 0 0 0 0 0 -2.5872 2.8643 5.0987 H 0 0 0 0 0 0 -1.6714 1.8464 6.2033 H 0 0 0 0 0 0 -0.8008 12.8507 1.5558 H 0 0 0 0 0 0 -2.6046 13.3660 3.0997 H 0 0 0 0 0 0 -4.9758 12.9770 2.4527 H 0 0 0 0 0 0 -5.4998 12.0588 0.2065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594540 > 2_R_8_3_23_1 > -20.3004 > 7.2217e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC03594541 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5640 1.5443 1.8019 C 0 0 0 0 0 0 -1.3594 1.0265 0.3559 C 0 0 2 0 0 0 -1.4246 2.2214 -0.5935 C 0 0 0 0 0 0 -0.5329 3.0610 -0.7214 O 0 0 0 0 0 0 -2.5909 2.1838 -1.2413 N 0 0 0 0 0 0 -3.2706 1.0659 -0.9583 C 0 0 0 0 0 0 -4.3379 0.7176 -1.4548 O 0 0 0 0 0 0 -2.5766 0.3568 -0.0640 N 0 0 0 0 0 0 -2.9826 3.1294 -2.2857 C 0 0 0 0 0 0 -3.8840 4.2263 -1.7124 C 0 0 0 0 0 0 -3.9731 4.3765 -0.4935 O 0 0 0 0 0 0 -4.5466 4.9638 -2.6192 N 0 0 0 0 0 0 -5.4420 6.0489 -2.4087 C 0 0 0 0 0 0 -5.4318 6.8507 -1.2459 C 0 0 0 0 0 0 -6.3308 7.9239 -1.1162 C 0 0 0 0 0 0 -7.2535 8.2234 -2.1479 C 0 0 0 0 0 0 -7.2633 7.4336 -3.3200 C 0 0 0 0 0 0 -6.3517 6.3544 -3.4422 C 0 0 0 0 0 0 -8.1797 7.7739 -4.2946 O 0 0 0 0 0 0 -8.2615 6.9721 -5.4625 C 0 0 0 0 0 0 -8.1604 9.2611 -2.0831 O 0 0 0 0 0 0 -8.1952 10.0573 -0.9087 C 0 0 0 0 0 0 -0.0730 0.1815 0.1454 C 0 0 0 0 0 0 0.7997 -0.0378 1.2461 C 0 0 0 0 0 0 1.9803 -0.7921 1.1194 C 0 0 0 0 0 0 2.3250 -1.3527 -0.1188 C 0 0 0 0 0 0 1.4821 -1.1529 -1.2232 C 0 0 0 0 0 0 0.2971 -0.3993 -1.1081 C 0 0 0 0 0 0 -0.7870 -0.2267 -2.8097 Br 0 0 0 0 0 0 -0.7355 2.1795 2.1198 H 0 0 0 0 0 0 -2.4661 2.1539 1.8862 H 0 0 0 0 0 0 -1.6655 0.7260 2.5148 H 0 0 0 0 0 0 -2.8735 -0.5424 0.2767 H 0 0 0 0 0 0 -2.1031 3.5937 -2.7347 H 0 0 0 0 0 0 -3.5022 2.6055 -3.0898 H 0 0 0 0 0 0 -4.4358 4.6682 -3.5754 H 0 0 0 0 0 0 -4.7359 6.6667 -0.4408 H 0 0 0 0 0 0 -6.2877 8.5060 -0.2094 H 0 0 0 0 0 0 -6.3444 5.7421 -4.3295 H 0 0 0 0 0 0 -9.0487 7.3603 -6.1088 H 0 0 0 0 0 0 -7.3296 6.9962 -6.0286 H 0 0 0 0 0 0 -8.5142 5.9389 -5.2206 H 0 0 0 0 0 0 -8.4359 9.4598 -0.0284 H 0 0 0 0 0 0 -7.2480 10.5741 -0.7492 H 0 0 0 0 0 0 -8.9704 10.8163 -1.0130 H 0 0 0 0 0 0 0.5938 0.3676 2.2239 H 0 0 0 0 0 0 2.6238 -0.9379 1.9757 H 0 0 0 0 0 0 3.2315 -1.9314 -0.2231 H 0 0 0 0 0 0 1.7444 -1.5819 -2.1791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594541 > 2_S_8_3_23_1 > -19.6204 > 8.53589e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC03594562 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.1655 3.8044 10.1680 C 0 0 0 0 0 0 -2.5672 3.9758 8.7545 C 0 0 1 0 0 0 -3.2573 3.1072 7.6947 C 0 0 0 0 0 0 -3.3815 1.8848 7.7455 O 0 0 0 0 0 0 -3.7491 3.8963 6.7386 N 0 0 0 0 0 0 -3.6461 5.1839 7.0755 C 0 0 0 0 0 0 -4.0948 6.1433 6.4557 O 0 0 0 0 0 0 -3.0172 5.2656 8.2479 N 0 0 0 0 0 0 -4.5062 3.4100 5.5840 C 0 0 0 0 0 0 -3.5767 3.1743 4.3898 C 0 0 0 0 0 0 -2.4355 3.6350 4.3988 O 0 0 0 0 0 0 -4.1062 2.4740 3.3728 N 0 0 0 0 0 0 -3.5065 2.0833 2.1424 C 0 0 0 0 0 0 -2.1091 1.9885 1.9437 C 0 0 0 0 0 0 -1.5775 1.5737 0.7069 C 0 0 0 0 0 0 -2.4642 1.2416 -0.3476 C 0 0 0 0 0 0 -3.8669 1.3183 -0.1630 C 0 0 0 0 0 0 -4.3700 1.7346 1.0842 C 0 0 0 0 0 0 -4.7980 1.0079 -1.1312 O 0 0 0 0 0 0 -4.3316 0.5949 -2.4075 C 0 0 0 0 0 0 -0.2032 1.5151 0.6125 O 0 0 0 0 0 0 0.3745 1.1204 -0.6229 C 0 0 0 0 0 0 -1.0268 3.8032 8.6870 C 0 0 0 0 0 0 -0.2279 4.8660 8.1807 C 0 0 0 0 0 0 1.1714 4.7596 8.0840 C 0 0 0 0 0 0 1.8150 3.5832 8.4946 C 0 0 0 0 0 0 1.0505 2.5199 9.0004 C 0 0 0 0 0 0 -0.3517 2.6138 9.1015 C 0 0 0 0 0 0 -1.2768 0.9849 9.8677 Br 0 0 0 0 0 0 -4.2365 4.0112 10.1719 H 0 0 0 0 0 0 -3.0569 2.7982 10.5615 H 0 0 0 0 0 0 -2.6962 4.4853 10.8780 H 0 0 0 0 0 0 -2.8299 6.1414 8.7064 H 0 0 0 0 0 0 -5.2738 4.1299 5.2953 H 0 0 0 0 0 0 -5.0261 2.4832 5.8324 H 0 0 0 0 0 0 -5.0759 2.2253 3.4802 H 0 0 0 0 0 0 -1.4143 2.2228 2.7365 H 0 0 0 0 0 0 -2.0675 0.9232 -1.2967 H 0 0 0 0 0 0 -5.4408 1.7895 1.2135 H 0 0 0 0 0 0 -3.7324 1.3721 -2.8838 H 0 0 0 0 0 0 -5.1854 0.3950 -3.0548 H 0 0 0 0 0 0 -3.7473 -0.3238 -2.3403 H 0 0 0 0 0 0 0.0820 0.1050 -0.8932 H 0 0 0 0 0 0 0.1007 1.8041 -1.4275 H 0 0 0 0 0 0 1.4605 1.1369 -0.5325 H 0 0 0 0 0 0 -0.6654 5.7911 7.8382 H 0 0 0 0 0 0 1.7503 5.5816 7.6869 H 0 0 0 0 0 0 2.8891 3.4937 8.4192 H 0 0 0 0 0 0 1.5420 1.6116 9.3167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594562 > 2_R_8_3_23_1 > -17.5716 > 0.000168943 > 1 > 2_R_8_3_23_1 $$$$ ZINC03594565 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8356 -2.0019 0.8547 C 0 0 0 0 0 0 0.6403 -1.0740 -0.3707 C 0 0 2 0 0 0 1.4412 0.2049 -0.1342 C 0 0 0 0 0 0 2.6674 0.2861 -0.2154 O 0 0 0 0 0 0 0.5896 1.1883 0.1640 N 0 0 0 0 0 0 -0.6815 0.7881 0.0376 C 0 0 0 0 0 0 -1.6824 1.4863 0.1710 O 0 0 0 0 0 0 -0.6924 -0.5038 -0.3018 N 0 0 0 0 0 0 0.9866 2.5772 0.3922 C 0 0 0 0 0 0 1.1300 2.8623 1.8900 C 0 0 0 0 0 0 1.0726 1.9386 2.7021 O 0 0 0 0 0 0 1.3008 4.1539 2.2178 N 0 0 0 0 0 0 1.4715 4.7391 3.5040 C 0 0 0 0 0 0 1.1961 6.1156 3.6303 C 0 0 0 0 0 0 1.3558 6.7832 4.8595 C 0 0 0 0 0 0 1.8122 6.0525 5.9844 C 0 0 0 0 0 0 2.1091 4.6710 5.8766 C 0 0 0 0 0 0 1.9388 4.0288 4.6345 C 0 0 0 0 0 0 2.5678 3.8924 6.9181 O 0 0 0 0 0 0 2.7255 4.4937 8.1944 C 0 0 0 0 0 0 1.0516 8.1278 4.8754 O 0 0 0 0 0 0 1.1786 8.8335 6.1012 C 0 0 0 0 0 0 0.9736 -1.7284 -1.7396 C 0 0 0 0 0 0 1.4305 -3.0743 -1.7712 C 0 0 0 0 0 0 1.7504 -3.7221 -2.9783 C 0 0 0 0 0 0 1.6219 -3.0393 -4.1962 C 0 0 0 0 0 0 1.1728 -1.7095 -4.1955 C 0 0 0 0 0 0 0.8495 -1.0505 -2.9928 C 0 0 0 0 0 0 0.2168 0.8621 -3.1973 Br 0 0 0 0 0 0 0.1818 -2.8731 0.8118 H 0 0 0 0 0 0 1.8677 -2.3474 0.9339 H 0 0 0 0 0 0 0.6145 -1.4836 1.7900 H 0 0 0 0 0 0 -1.5378 -1.0181 -0.4851 H 0 0 0 0 0 0 1.9352 2.7915 -0.1028 H 0 0 0 0 0 0 0.2494 3.2554 -0.0409 H 0 0 0 0 0 0 1.2456 4.8026 1.4495 H 0 0 0 0 0 0 0.8470 6.6821 2.7796 H 0 0 0 0 0 0 1.9399 6.5527 6.9295 H 0 0 0 0 0 0 2.1843 2.9790 4.5727 H 0 0 0 0 0 0 3.0775 3.7441 8.9031 H 0 0 0 0 0 0 3.4650 5.2952 8.1688 H 0 0 0 0 0 0 1.7792 4.8841 8.5711 H 0 0 0 0 0 0 0.5226 8.4209 6.8689 H 0 0 0 0 0 0 2.2084 8.8253 6.4611 H 0 0 0 0 0 0 0.8921 9.8739 5.9483 H 0 0 0 0 0 0 1.5534 -3.6537 -0.8701 H 0 0 0 0 0 0 2.0978 -4.7458 -2.9674 H 0 0 0 0 0 0 1.8679 -3.5307 -5.1266 H 0 0 0 0 0 0 1.0735 -1.1792 -5.1313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594565 > 2_S_8_3_23_1 > -16.8497 > 0.000158665 > 1 > 2_S_8_3_23_1 $$$$ ZINC03595184 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.7779 -1.7167 1.0669 C 0 0 0 0 0 0 1.4517 -0.7593 -0.1014 C 0 0 2 0 0 0 2.0146 0.6522 0.1182 C 0 0 0 0 0 0 3.2078 0.9505 0.1222 O 0 0 0 0 0 0 1.0019 1.5053 0.2776 N 0 0 0 0 0 0 -0.1765 0.8924 0.1483 C 0 0 0 0 0 0 -1.2829 1.4229 0.1533 O 0 0 0 0 0 0 0.0399 -0.4143 0.0001 N 0 0 0 0 0 0 1.1621 2.9542 0.4101 C 0 0 0 0 0 0 1.2418 3.3625 1.8847 C 0 0 0 0 0 0 1.0636 2.5233 2.7676 O 0 0 0 0 0 0 1.4908 4.6633 2.1121 N 0 0 0 0 0 0 1.6328 5.3447 3.3530 C 0 0 0 0 0 0 1.9909 4.7007 4.5581 C 0 0 0 0 0 0 2.1359 5.4428 5.7434 C 0 0 0 0 0 0 1.9343 6.8444 5.7488 C 0 0 0 0 0 0 1.5877 7.4994 4.5452 C 0 0 0 0 0 0 1.4449 6.7425 3.3546 C 0 0 0 0 0 0 1.4089 8.8667 4.6078 O 0 0 0 0 0 0 1.0211 9.5581 3.4310 C 0 0 0 0 0 0 2.0609 7.6295 6.8761 O 0 0 0 0 0 0 2.3876 7.0004 8.1058 C 0 0 0 0 0 0 1.8406 -1.3018 -1.5047 C 0 0 0 0 0 0 0.8447 -1.3948 -2.5167 C 0 0 0 0 0 0 1.1439 -1.8705 -3.8065 C 0 0 0 0 0 0 2.4507 -2.2691 -4.1219 C 0 0 0 0 0 0 3.4526 -2.1909 -3.1428 C 0 0 0 0 0 0 3.1653 -1.7167 -1.8472 C 0 0 0 0 0 0 4.4962 -1.6885 -0.7453 Cl 0 0 0 0 0 0 2.8216 -2.8520 -5.7018 Cl 0 0 0 0 0 0 1.3403 -2.7016 0.9048 H 0 0 0 0 0 0 2.8443 -1.8511 1.2283 H 0 0 0 0 0 0 1.3852 -1.3339 2.0105 H 0 0 0 0 0 0 -0.7063 -1.0838 -0.0870 H 0 0 0 0 0 0 2.0651 3.2856 -0.1055 H 0 0 0 0 0 0 0.3257 3.4752 -0.0586 H 0 0 0 0 0 0 1.5394 5.2421 1.2897 H 0 0 0 0 0 0 2.1687 3.6362 4.5976 H 0 0 0 0 0 0 2.4076 4.9070 6.6391 H 0 0 0 0 0 0 1.1819 7.2261 2.4277 H 0 0 0 0 0 0 1.7777 9.4714 2.6501 H 0 0 0 0 0 0 0.0639 9.1967 3.0528 H 0 0 0 0 0 0 0.9052 10.6174 3.6600 H 0 0 0 0 0 0 1.6292 6.2717 8.3951 H 0 0 0 0 0 0 3.3615 6.5116 8.0573 H 0 0 0 0 0 0 2.4366 7.7537 8.8919 H 0 0 0 0 0 0 -0.1773 -1.0988 -2.3368 H 0 0 0 0 0 0 0.3693 -1.9289 -4.5579 H 0 0 0 0 0 0 4.4584 -2.4999 -3.3869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03595184 > 2_S_8_3_23_1 > -22.9054 > 7.94908e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC03601169 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.4155 -3.4540 -7.0541 C 0 0 0 0 0 0 -4.4864 -3.3921 -5.9773 C 0 0 0 0 0 0 -5.1881 -4.5751 -5.6658 C 0 0 0 0 0 0 -6.2191 -4.5641 -4.7102 C 0 0 0 0 0 0 -6.5624 -3.3653 -4.0617 C 0 0 0 0 0 0 -5.8679 -2.1740 -4.3541 C 0 0 0 0 0 0 -4.8100 -2.1864 -5.2977 C 0 0 0 0 0 0 -4.1588 -0.9607 -5.5860 N 0 0 0 0 0 0 -2.8642 -0.6677 -5.3788 C 0 0 0 0 0 0 -2.0175 -1.4892 -5.0348 O 0 0 0 0 0 0 -2.4583 0.7872 -5.6089 C 0 0 0 0 0 0 -3.5018 1.6326 -5.1385 O 0 0 0 0 0 0 -3.3381 2.9663 -5.1304 C 0 0 0 0 0 0 -2.3259 3.5137 -5.5596 O 0 0 0 0 0 0 -4.5118 3.6698 -4.5284 C 0 0 0 0 0 0 -5.3899 2.9361 -3.6902 C 0 0 0 0 0 0 -6.4994 3.5530 -3.0878 C 0 0 0 0 0 0 -6.7551 4.9182 -3.2947 C 0 0 0 0 0 0 -5.8965 5.6595 -4.1284 C 0 0 0 0 0 0 -4.7836 5.0504 -4.7474 C 0 0 0 0 0 0 -3.6612 6.2253 -5.9548 Br 0 0 0 0 0 0 -7.5639 2.5903 -2.0149 S 0 0 0 0 0 0 -8.3425 1.6600 -2.8421 O 0 0 0 0 0 0 -8.2203 3.4989 -1.0652 O 0 0 0 0 0 0 -6.4554 1.6295 -1.1200 N 0 0 1 0 0 0 -5.5743 2.2719 -0.1413 C 0 0 0 0 0 0 -6.1620 2.1280 1.2693 C 0 0 0 0 0 0 -4.1695 1.6638 -0.2506 C 0 0 0 0 0 0 -6.2625 -0.8959 -3.6328 C 0 0 0 0 0 0 -2.4310 -3.5675 -6.6002 H 0 0 0 0 0 0 -3.5776 -4.3015 -7.7201 H 0 0 0 0 0 0 -3.4156 -2.5527 -7.6663 H 0 0 0 0 0 0 -4.9427 -5.5002 -6.1669 H 0 0 0 0 0 0 -6.7527 -5.4751 -4.4807 H 0 0 0 0 0 0 -7.3633 -3.3676 -3.3365 H 0 0 0 0 0 0 -4.7552 -0.1665 -5.7539 H 0 0 0 0 0 0 -2.2800 0.9484 -6.6732 H 0 0 0 0 0 0 -1.5262 0.9885 -5.0768 H 0 0 0 0 0 0 -5.2262 1.8904 -3.4782 H 0 0 0 0 0 0 -7.6060 5.3840 -2.8179 H 0 0 0 0 0 0 -6.0914 6.7080 -4.3022 H 0 0 0 0 0 0 -6.9654 0.8439 -0.7189 H 0 0 0 0 0 0 -5.5036 3.3358 -0.3766 H 0 0 0 0 0 0 -6.2519 1.0826 1.5666 H 0 0 0 0 0 0 -5.5320 2.6265 2.0069 H 0 0 0 0 0 0 -7.1527 2.5808 1.3338 H 0 0 0 0 0 0 -3.4815 2.1387 0.4500 H 0 0 0 0 0 0 -4.1760 0.5950 -0.0329 H 0 0 0 0 0 0 -3.7565 1.7958 -1.2512 H 0 0 0 0 0 0 -6.5856 -0.1355 -4.3438 H 0 0 0 0 0 0 -7.0855 -1.0653 -2.9381 H 0 0 0 0 0 0 -5.4193 -0.5079 -3.0610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03601169 > -22.4642 > 0.000180137 > 1 > 25_R_22_26_42 $$$$ ZINC03617832 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.1492 -14.3161 5.0208 C 0 0 0 0 0 0 -0.8971 -13.8330 4.2127 C 0 0 0 0 0 0 -0.6467 -13.4747 2.8743 C 0 0 0 0 0 0 0.6556 -13.5945 2.3409 C 0 0 0 0 0 0 1.7008 -14.0882 3.1524 C 0 0 0 0 0 0 1.4464 -14.4464 4.4903 C 0 0 0 0 0 0 0.9357 -13.1905 0.9064 C 0 0 0 0 0 0 2.2621 -11.6171 -0.4602 C 0 0 0 0 0 0 3.0347 -10.2835 -0.4661 C 0 0 0 0 0 0 2.1042 -9.1151 -0.1114 C 0 0 0 0 0 0 1.4322 -9.3948 1.2433 C 0 0 0 0 0 0 0.6840 -10.7379 1.2246 C 0 0 0 0 0 0 2.8025 -7.8427 -0.1074 N 0 0 0 0 0 0 2.3011 -6.5467 -0.0862 C 0 0 0 0 0 0 0.9986 -6.2757 0.0057 N 0 0 0 0 0 0 0.7515 -4.9115 0.0065 N 0 0 0 0 0 0 1.8780 -4.1929 -0.1003 C 0 0 0 0 0 0 3.3571 -5.1450 -0.1742 S 0 0 0 0 0 0 1.9112 -2.7767 -0.1160 N 0 0 0 0 0 0 0.8907 -1.9158 -0.2537 C 0 0 0 0 0 0 -0.2660 -2.2273 -0.5235 O 0 0 0 0 0 0 1.2865 -0.4682 -0.1757 C 0 0 0 0 0 0 0.6344 0.4802 -0.9955 C 0 0 0 0 0 0 0.9820 1.8442 -0.9279 C 0 0 0 0 0 0 1.9771 2.2733 -0.0306 C 0 0 0 0 0 0 2.6197 1.3397 0.8037 C 0 0 0 0 0 0 2.2743 -0.0254 0.7373 C 0 0 0 0 0 0 2.4792 4.2255 0.0670 Br 0 0 0 0 0 0 -0.0463 -14.5964 6.0471 H 0 0 0 0 0 0 -1.8942 -13.7450 4.6228 H 0 0 0 0 0 0 -1.4672 -13.1133 2.2696 H 0 0 0 0 0 0 2.7024 -14.2099 2.7641 H 0 0 0 0 0 0 2.2428 -14.8301 5.1136 H 0 0 0 0 0 0 0.0153 -13.1952 0.3188 H 0 0 0 0 0 0 1.5838 -13.9526 0.4692 H 0 0 0 0 0 0 1.5179 -11.6157 -1.2594 H 0 0 0 0 0 0 2.9551 -12.4312 -0.6796 H 0 0 0 0 0 0 3.4738 -10.1239 -1.4530 H 0 0 0 0 0 0 3.8684 -10.3323 0.2370 H 0 0 0 0 0 0 1.3267 -9.0411 -0.8758 H 0 0 0 0 0 0 2.1746 -9.3890 2.0434 H 0 0 0 0 0 0 0.7249 -8.5989 1.4850 H 0 0 0 0 0 0 -0.1526 -10.6847 0.5251 H 0 0 0 0 0 0 0.2544 -10.9084 2.2127 H 0 0 0 0 0 0 3.8039 -7.8726 -0.2413 H 0 0 0 0 0 0 2.8174 -2.3498 -0.0302 H 0 0 0 0 0 0 -0.1394 0.1603 -1.6805 H 0 0 0 0 0 0 0.4830 2.5649 -1.5595 H 0 0 0 0 0 0 3.3719 1.6805 1.5004 H 0 0 0 0 0 0 2.7629 -0.7176 1.4072 H 0 0 0 0 0 0 1.5901 -11.8587 0.8463 N 0 3 0 0 0 0 2.3128 -11.8883 1.5525 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03617832 > 27.9623 > 6.64289e-05 > 1 $$$$ ZINC03624839 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 1.0828 1.3655 5.9175 C 0 0 0 0 0 0 0.7945 0.6121 4.6141 C 0 0 0 0 0 0 0.1186 1.4998 3.5598 C 0 0 0 0 0 0 -0.1687 0.7459 2.2535 C 0 0 0 0 0 0 -0.8379 1.6385 1.1998 C 0 0 0 0 0 0 -1.1191 0.8823 -0.1121 C 0 0 0 0 0 0 -1.6330 1.7029 -1.2275 N 0 0 0 0 0 0 -2.5485 1.2367 -2.1070 C 0 0 0 0 0 0 -3.2155 0.2050 -2.0098 O 0 0 0 0 0 0 -2.4829 2.1249 -3.3564 C 0 0 0 0 0 0 -3.1610 2.0117 -4.3789 O 0 0 0 0 0 0 -1.4164 3.0519 -3.0682 C 0 0 0 0 0 0 -0.4136 3.5087 -3.8185 C 0 0 0 0 0 0 0.6266 3.8420 -2.9927 O 0 0 0 0 0 0 0.3877 3.3922 -1.6782 C 0 0 2 0 0 0 -1.1424 3.0487 -1.6189 C 0 0 2 0 0 0 -1.8557 4.2550 -0.8752 C 0 0 0 0 0 0 -0.6955 5.0319 -0.3075 C 0 0 0 0 0 0 0.5399 4.5733 -0.7651 C 0 0 0 0 0 0 1.7366 5.1961 -0.3618 C 0 0 0 0 0 0 1.6629 6.2964 0.5196 C 0 0 0 0 0 0 0.4105 6.7614 0.9822 C 0 0 0 0 0 0 -0.7827 6.1318 0.5672 C 0 0 0 0 0 0 -2.5635 5.0960 -1.7549 O 0 0 0 0 0 0 -2.7347 3.8217 0.1273 O 0 0 0 0 0 0 1.2327 2.3151 -1.3549 O 0 0 0 0 0 0 -0.2545 3.5912 -5.2808 C 0 0 0 0 0 0 -1.3548 3.8093 -6.1390 C 0 0 0 0 0 0 -1.1608 3.8793 -7.5329 C 0 0 0 0 0 0 0.1302 3.7370 -8.0745 C 0 0 0 0 0 0 1.2300 3.5262 -7.2222 C 0 0 0 0 0 0 1.0390 3.4548 -5.8280 C 0 0 0 0 0 0 0.3154 3.8070 -9.4130 F 0 0 0 0 0 0 1.7471 2.2130 5.7459 H 0 0 0 0 0 0 0.1640 1.7448 6.3659 H 0 0 0 0 0 0 1.5616 0.7116 6.6469 H 0 0 0 0 0 0 0.1602 -0.2489 4.8297 H 0 0 0 0 0 0 1.7284 0.2138 4.2152 H 0 0 0 0 0 0 0.7532 2.3620 3.3495 H 0 0 0 0 0 0 -0.8149 1.8959 3.9625 H 0 0 0 0 0 0 -0.8080 -0.1136 2.4610 H 0 0 0 0 0 0 0.7641 0.3475 1.8519 H 0 0 0 0 0 0 -0.1995 2.5012 1.0197 H 0 0 0 0 0 0 -1.7740 2.0158 1.6107 H 0 0 0 0 0 0 -1.8262 0.0809 0.1116 H 0 0 0 0 0 0 -0.2158 0.3769 -0.4538 H 0 0 0 0 0 0 2.6935 4.8452 -0.7191 H 0 0 0 0 0 0 2.5694 6.7888 0.8423 H 0 0 0 0 0 0 0.3668 7.6064 1.6548 H 0 0 0 0 0 0 -1.7428 6.4895 0.9098 H 0 0 0 0 0 0 -1.9319 5.6153 -2.2335 H 0 0 0 0 0 0 -3.0979 4.5879 0.5419 H 0 0 0 0 0 0 2.1168 2.6463 -1.3435 H 0 0 0 0 0 0 -2.3523 3.9343 -5.7444 H 0 0 0 0 0 0 -2.0020 4.0429 -8.1902 H 0 0 0 0 0 0 2.2186 3.4188 -7.6434 H 0 0 0 0 0 0 1.8891 3.2905 -5.1820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 27 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03624839 > 15_S_14_26_16_19 > 16_R_7_17_15_12 > 32.076 > 0.000112826 > 1 > 15_S_14_26_16_19 > 16_R_7_17_15_12 $$$$ ZINC03624841 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.6390 2.4425 -4.5311 C 0 0 0 0 0 0 -1.2715 2.3034 -3.1418 C 0 0 0 0 0 0 -0.3120 1.6778 -2.1197 C 0 0 0 0 0 0 -0.9463 1.5360 -0.7291 C 0 0 0 0 0 0 0.0117 0.9027 0.2887 C 0 0 0 0 0 0 -0.6362 0.7348 1.6735 C 0 0 0 0 0 0 0.2723 0.1390 2.6676 N 0 0 0 0 0 0 1.1248 0.8872 3.4017 C 0 0 0 0 0 0 1.4417 2.0640 3.2205 O 0 0 0 0 0 0 1.4369 0.0608 4.6493 C 0 0 0 0 0 0 2.2780 0.2989 5.5179 O 0 0 0 0 0 0 0.5244 -1.0544 4.5553 C 0 0 0 0 0 0 -0.7181 -0.9564 5.1148 C 0 0 0 0 0 0 -1.7016 -1.3762 4.2219 O 0 0 0 0 0 0 -1.0023 -2.1167 3.3006 C 0 0 2 0 0 0 0.2871 -1.2941 3.1123 C 0 0 1 0 0 0 1.0601 -2.1581 2.0631 C 0 0 0 0 0 0 -0.1640 -2.5216 1.1971 C 0 0 0 0 0 0 -1.3825 -2.3524 1.8882 C 0 0 0 0 0 0 -2.6309 -2.5308 1.2718 C 0 0 0 0 0 0 -2.6361 -2.8684 -0.0998 C 0 0 0 0 0 0 -1.4212 -3.0369 -0.8095 C 0 0 0 0 0 0 -0.1731 -2.8643 -0.1674 C 0 0 0 0 0 0 2.0338 -1.4287 1.3585 O 0 0 0 0 0 0 1.6660 -3.2831 2.6412 O 0 0 0 0 0 0 -0.7827 -3.3998 3.8789 O 0 0 0 0 0 0 -1.1235 -0.3596 6.4030 C 0 0 0 0 0 0 -0.2261 -0.2602 7.4900 C 0 0 0 0 0 0 -0.6454 0.3226 8.7024 C 0 0 0 0 0 0 -1.9603 0.8054 8.8364 C 0 0 0 0 0 0 -2.8584 0.7055 7.7577 C 0 0 0 0 0 0 -2.4422 0.1240 6.5437 C 0 0 0 0 0 0 -2.3625 1.3624 10.0021 F 0 0 0 0 0 0 0.2475 3.0768 -4.4994 H 0 0 0 0 0 0 -0.3425 1.4718 -4.9298 H 0 0 0 0 0 0 -1.3410 2.8898 -5.2353 H 0 0 0 0 0 0 -2.1747 1.6964 -3.2174 H 0 0 0 0 0 0 -1.5896 3.2866 -2.7921 H 0 0 0 0 0 0 0.5898 2.2876 -2.0463 H 0 0 0 0 0 0 0.0076 0.6969 -2.4745 H 0 0 0 0 0 0 -1.8487 0.9274 -0.8036 H 0 0 0 0 0 0 -1.2615 2.5169 -0.3703 H 0 0 0 0 0 0 0.3365 -0.0626 -0.0943 H 0 0 0 0 0 0 0.9105 1.5156 0.3768 H 0 0 0 0 0 0 -0.9478 1.7176 2.0338 H 0 0 0 0 0 0 -1.5614 0.1700 1.5940 H 0 0 0 0 0 0 -3.5513 -2.4220 1.8277 H 0 0 0 0 0 0 -3.5769 -3.0080 -0.6132 H 0 0 0 0 0 0 -1.4487 -3.2928 -1.8593 H 0 0 0 0 0 0 0.7513 -2.9687 -0.7163 H 0 0 0 0 0 0 2.4473 -2.0264 0.7554 H 0 0 0 0 0 0 1.0019 -3.6997 3.1833 H 0 0 0 0 0 0 -1.6280 -3.8260 3.9236 H 0 0 0 0 0 0 0.7853 -0.6324 7.4128 H 0 0 0 0 0 0 0.0405 0.4007 9.5330 H 0 0 0 0 0 0 -3.8661 1.0783 7.8663 H 0 0 0 0 0 0 -3.1403 0.0566 5.7219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 27 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03624841 > 15_S_14_26_16_19 > 16_S_7_17_15_12 > 99.5928 > 6.67804e-05 > 1 > 15_S_14_26_16_19 > 16_S_7_17_15_12 $$$$ ZINC03624842 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 6.3358 3.3688 -4.3475 C 0 0 0 0 0 0 6.1294 2.0335 -3.6237 C 0 0 0 0 0 0 4.7432 1.9260 -2.9732 C 0 0 0 0 0 0 4.5385 0.5894 -2.2465 C 0 0 0 0 0 0 3.1567 0.4871 -1.5881 C 0 0 0 0 0 0 2.9635 -0.8433 -0.8412 C 0 0 0 0 0 0 1.6568 -0.8988 -0.1685 N 0 0 0 0 0 0 0.5610 -1.4350 -0.7492 C 0 0 0 0 0 0 0.4923 -2.0267 -1.8277 O 0 0 0 0 0 0 -0.6254 -1.0001 0.1085 C 0 0 0 0 0 0 -1.7928 -1.3869 0.0284 O 0 0 0 0 0 0 -0.0494 -0.0493 1.0285 C 0 0 0 0 0 0 -0.0193 1.2712 0.6802 C 0 0 0 0 0 0 1.2403 1.8176 0.9031 O 0 0 0 0 0 0 1.8248 0.9288 1.7700 C 0 0 1 0 0 0 1.3689 -0.4417 1.2304 C 0 0 2 0 0 0 2.0550 -1.4156 2.2462 C 0 0 0 0 0 0 3.3840 -0.6418 2.3781 C 0 0 0 0 0 0 3.2758 0.6931 1.9340 C 0 0 0 0 0 0 4.3812 1.5533 1.8466 C 0 0 0 0 0 0 5.6425 1.0274 2.2035 C 0 0 0 0 0 0 5.7698 -0.3122 2.6481 C 0 0 0 0 0 0 4.6418 -1.1610 2.7357 C 0 0 0 0 0 0 1.3553 -1.5036 3.4583 O 0 0 0 0 0 0 2.2385 -2.7089 1.7236 O 0 0 0 0 0 0 1.3176 1.2248 3.0682 O 0 0 0 0 0 0 -1.0438 2.0877 0.0000 C 0 0 0 0 0 0 -2.4193 1.7762 0.0872 C 0 0 0 0 0 0 -3.3685 2.5732 -0.5830 C 0 0 0 0 0 0 -2.9505 3.6836 -1.3396 C 0 0 0 0 0 0 -1.5818 3.9989 -1.4269 C 0 0 0 0 0 0 -0.6298 3.2038 -0.7586 C 0 0 0 0 0 0 -3.8632 4.4496 -1.9805 F 0 0 0 0 0 0 7.3266 3.4166 -4.8002 H 0 0 0 0 0 0 5.6020 3.5045 -5.1428 H 0 0 0 0 0 0 6.2448 4.2102 -3.6599 H 0 0 0 0 0 0 6.9027 1.9135 -2.8637 H 0 0 0 0 0 0 6.2661 1.2159 -4.3330 H 0 0 0 0 0 0 3.9733 2.0455 -3.7370 H 0 0 0 0 0 0 4.6087 2.7477 -2.2683 H 0 0 0 0 0 0 5.3115 0.4681 -1.4859 H 0 0 0 0 0 0 4.6670 -0.2333 -2.9516 H 0 0 0 0 0 0 2.3814 0.5933 -2.3488 H 0 0 0 0 0 0 3.0309 1.3240 -0.9024 H 0 0 0 0 0 0 3.7787 -1.0093 -0.1413 H 0 0 0 0 0 0 3.0432 -1.6693 -1.5512 H 0 0 0 0 0 0 4.2689 2.5797 1.5279 H 0 0 0 0 0 0 6.5201 1.6556 2.1449 H 0 0 0 0 0 0 6.7454 -0.6945 2.9136 H 0 0 0 0 0 0 4.7462 -2.1904 3.0459 H 0 0 0 0 0 0 1.1817 -0.6085 3.7356 H 0 0 0 0 0 0 2.6495 -3.2264 2.3984 H 0 0 0 0 0 0 1.6798 2.0648 3.3158 H 0 0 0 0 0 0 -2.7627 0.9327 0.6688 H 0 0 0 0 0 0 -4.4199 2.3347 -0.5188 H 0 0 0 0 0 0 -1.2669 4.8517 -2.0099 H 0 0 0 0 0 0 0.4185 3.4535 -0.8370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 27 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03624842 > 15_R_14_26_16_19 > 16_R_7_17_15_12 > 97.6882 > 6.46338e-05 > 1 > 15_R_14_26_16_19 > 16_R_7_17_15_12 $$$$ ZINC03624844 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -5.4590 1.1155 5.4079 C 0 0 0 0 0 0 -4.1035 1.7925 5.1759 C 0 0 0 0 0 0 -3.6840 1.7761 3.6991 C 0 0 0 0 0 0 -2.3262 2.4538 3.4661 C 0 0 0 0 0 0 -1.9066 2.4347 1.9894 C 0 0 0 0 0 0 -0.5438 3.1221 1.7624 C 0 0 0 0 0 0 -0.0276 3.0233 0.3868 N 0 0 0 0 0 0 -0.6831 3.4064 -0.7318 C 0 0 0 0 0 0 -1.8351 3.8346 -0.8152 O 0 0 0 0 0 0 0.3137 3.3435 -1.8949 C 0 0 0 0 0 0 0.0752 3.5717 -3.0820 O 0 0 0 0 0 0 1.5710 3.0189 -1.2666 C 0 0 0 0 0 0 2.7681 3.5862 -1.4229 C 0 0 0 0 0 0 3.4412 3.5195 -0.2336 O 0 0 0 0 0 0 2.5897 3.0863 0.8008 C 0 0 1 0 0 0 1.3226 2.4913 0.0913 C 0 0 1 0 0 0 1.4439 0.9144 0.1848 C 0 0 0 0 0 0 2.6151 0.7146 1.1118 C 0 0 0 0 0 0 3.2507 1.9080 1.4494 C 0 0 0 0 0 0 4.3778 1.9142 2.2935 C 0 0 0 0 0 0 4.8529 0.6836 2.7963 C 0 0 0 0 0 0 4.2092 -0.5272 2.4522 C 0 0 0 0 0 0 3.0828 -0.5201 1.6014 C 0 0 0 0 0 0 0.2875 0.3213 0.7101 O 0 0 0 0 0 0 1.7368 0.3219 -1.0576 O 0 0 0 0 0 0 2.3000 4.1360 1.6928 O 0 0 0 0 0 0 3.3509 4.3230 -2.5585 C 0 0 0 0 0 0 3.0162 4.0153 -3.8958 C 0 0 0 0 0 0 3.5936 4.7440 -4.9547 C 0 0 0 0 0 0 4.5095 5.7775 -4.6840 C 0 0 0 0 0 0 4.8507 6.0828 -3.3533 C 0 0 0 0 0 0 4.2742 5.3566 -2.2924 C 0 0 0 0 0 0 5.0654 6.4746 -5.7018 F 0 0 0 0 0 0 -6.2505 1.6149 4.8483 H 0 0 0 0 0 0 -5.4371 0.0705 5.0972 H 0 0 0 0 0 0 -5.7320 1.1421 6.4632 H 0 0 0 0 0 0 -3.3442 1.2926 5.7789 H 0 0 0 0 0 0 -4.1509 2.8225 5.5321 H 0 0 0 0 0 0 -4.4461 2.2756 3.0989 H 0 0 0 0 0 0 -3.6406 0.7453 3.3444 H 0 0 0 0 0 0 -1.5642 1.9546 4.0662 H 0 0 0 0 0 0 -2.3702 3.4858 3.8168 H 0 0 0 0 0 0 -2.6805 2.9283 1.4010 H 0 0 0 0 0 0 -1.8712 1.4034 1.6395 H 0 0 0 0 0 0 0.1844 2.6817 2.4441 H 0 0 0 0 0 0 -0.6148 4.1779 2.0278 H 0 0 0 0 0 0 4.8763 2.8380 2.5478 H 0 0 0 0 0 0 5.7168 0.6652 3.4456 H 0 0 0 0 0 0 4.5840 -1.4637 2.8406 H 0 0 0 0 0 0 2.5925 -1.4433 1.3282 H 0 0 0 0 0 0 0.4489 -0.6054 0.7869 H 0 0 0 0 0 0 2.6463 0.4956 -1.2573 H 0 0 0 0 0 0 3.1102 4.3777 2.1136 H 0 0 0 0 0 0 2.3244 3.2187 -4.1268 H 0 0 0 0 0 0 3.3354 4.5119 -5.9773 H 0 0 0 0 0 0 5.5549 6.8763 -3.1517 H 0 0 0 0 0 0 4.5410 5.6002 -1.2743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 27 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03624844 > 15_R_14_26_16_19 > 16_S_7_17_15_12 > 30.34 > 6.76055e-05 > 1 > 15_R_14_26_16_19 > 16_S_7_17_15_12 $$$$ ZINC03631889 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.7245 6.1736 4.2391 C 0 0 0 0 0 0 -2.4536 4.8232 3.8937 O 0 0 0 0 0 0 -1.7297 4.5688 2.7459 C 0 0 0 0 0 0 -1.1978 5.5810 1.9105 C 0 0 0 0 0 0 -0.4651 5.2478 0.7471 C 0 0 0 0 0 0 -0.2460 3.8906 0.4341 C 0 0 0 0 0 0 -0.7678 2.8626 1.2562 C 0 0 0 0 0 0 -1.5108 3.2148 2.4040 C 0 0 0 0 0 0 -2.0032 2.2187 3.2067 O 0 0 0 0 0 0 -3.3695 1.9293 2.9652 C 0 0 0 0 0 0 -0.6024 1.5160 1.0024 O 0 0 0 0 0 0 0.1630 1.1254 -0.1270 C 0 0 0 0 0 0 0.1095 6.2197 -0.1197 N 0 0 0 0 0 0 -0.2177 7.5133 -0.2797 C 0 0 0 0 0 0 -1.1801 8.0662 0.2483 O 0 0 0 0 0 0 0.6254 8.2544 -1.2766 C 0 0 0 0 0 0 2.0099 7.9865 -1.4103 C 0 0 0 0 0 0 2.7880 8.7049 -2.3414 C 0 0 0 0 0 0 2.1899 9.7051 -3.1377 C 0 0 0 0 0 0 0.8256 9.9821 -2.9900 C 0 0 0 0 0 0 0.0390 9.2689 -2.0650 C 0 0 0 0 0 0 0.2701 10.9931 -3.7905 N 0 0 0 0 0 0 -0.7095 11.2117 -3.6756 H 0 0 0 0 0 0 0.9438 11.7304 -4.7110 C 0 0 0 0 0 0 0.0400 12.8681 -5.5344 S 0 0 0 0 0 0 2.2915 11.4404 -4.8662 N 0 0 0 0 0 0 2.9743 10.5031 -4.1392 C 0 0 0 0 0 0 4.1796 10.2670 -4.2667 O 0 0 0 0 0 0 3.1219 12.2957 -5.7542 C 0 0 0 0 0 0 3.5854 13.5640 -5.0980 C 0 0 0 0 0 0 4.1616 14.7055 -5.5813 C 0 0 0 0 0 0 4.3754 15.5555 -4.4610 C 0 0 0 0 0 0 3.9165 14.8688 -3.3735 C 0 0 0 0 0 0 3.4340 13.6523 -3.7438 O 0 0 0 0 0 0 -3.3245 6.1978 5.1487 H 0 0 0 0 0 0 -3.2917 6.6805 3.4571 H 0 0 0 0 0 0 -1.8053 6.7265 4.4369 H 0 0 0 0 0 0 -1.3414 6.6177 2.1674 H 0 0 0 0 0 0 0.3217 3.6490 -0.4504 H 0 0 0 0 0 0 -3.6868 1.1081 3.6074 H 0 0 0 0 0 0 -4.0067 2.7878 3.1803 H 0 0 0 0 0 0 -3.5293 1.6265 1.9294 H 0 0 0 0 0 0 -0.2906 1.4737 -1.0558 H 0 0 0 0 0 0 1.1875 1.4939 -0.0615 H 0 0 0 0 0 0 0.2072 0.0372 -0.1706 H 0 0 0 0 0 0 0.8363 5.8951 -0.7360 H 0 0 0 0 0 0 2.4931 7.2431 -0.7917 H 0 0 0 0 0 0 3.8453 8.4973 -2.4374 H 0 0 0 0 0 0 -1.0134 9.4923 -1.9503 H 0 0 0 0 0 0 3.9980 11.7631 -6.1275 H 0 0 0 0 0 0 2.5962 12.5370 -6.6780 H 0 0 0 0 0 0 4.3971 14.9054 -6.6165 H 0 0 0 0 0 0 4.8093 16.5448 -4.4516 H 0 0 0 0 0 0 3.8601 15.0862 -2.3166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 M END > ZINC03631889 > 12.866 > 0.000105248 > 1 $$$$ ZINC03632277 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.8704 4.6969 0.1077 C 0 0 0 0 0 0 -3.7264 3.6706 0.0707 C 0 0 0 0 0 0 -2.3224 4.8835 1.7486 C 0 0 0 0 0 0 -0.8371 4.9164 2.0934 C 0 0 0 0 0 0 -0.3236 3.6226 1.4745 C 0 0 0 0 0 0 -1.1779 3.4328 0.2070 C 0 0 1 0 0 0 -0.6427 3.8796 -0.6336 H 0 0 0 0 0 0 -1.4213 1.9410 -0.1230 C 0 0 0 0 0 0 -0.1764 1.1929 -0.2585 N 0 0 0 0 0 0 -0.1527 -0.0997 -0.6039 C 0 0 0 0 0 0 -1.1807 -0.7384 -0.8065 O 0 0 0 0 0 0 1.1992 -0.7476 -0.6452 C 0 0 0 0 0 0 2.3528 -0.0169 -1.0216 C 0 0 0 0 0 0 3.6120 -0.6493 -1.0692 C 0 0 0 0 0 0 3.7254 -2.0206 -0.7552 C 0 0 0 0 0 0 2.5817 -2.7462 -0.4044 C 0 0 0 0 0 0 1.3195 -2.1233 -0.3479 C 0 0 0 0 0 0 2.7352 -4.1118 -0.1172 N 0 0 0 0 0 0 1.9151 -4.6471 0.1318 H 0 0 0 0 0 0 3.9026 -4.8048 -0.1691 C 0 0 0 0 0 0 3.7877 -6.4238 0.2164 S 0 0 0 0 0 0 5.0343 -4.0835 -0.5227 N 0 0 0 0 0 0 5.0425 -2.7409 -0.7931 C 0 0 0 0 0 0 6.0584 -2.0877 -1.0477 O 0 0 0 0 0 0 6.3292 -4.7853 -0.7384 C 0 0 0 0 0 0 6.6308 -5.0592 -2.2084 C 0 0 0 0 0 0 6.0585 -6.1711 -2.8592 C 0 0 0 0 0 0 6.3268 -6.4195 -4.2193 C 0 0 0 0 0 0 7.1757 -5.5545 -4.9530 C 0 0 0 0 0 0 7.7451 -4.4469 -4.2953 C 0 0 0 0 0 0 7.4801 -4.1998 -2.9350 C 0 0 0 0 0 0 7.4896 -5.7190 -6.2842 O 0 0 0 0 0 0 6.9867 -6.8660 -6.9533 C 0 0 0 0 0 0 -4.6898 5.5337 -0.5685 H 0 0 0 0 0 0 -5.8080 4.2321 -0.2027 H 0 0 0 0 0 0 -5.0365 5.0983 1.1082 H 0 0 0 0 0 0 -3.6972 3.2519 -0.9363 H 0 0 0 0 0 0 -3.9515 2.8483 0.7526 H 0 0 0 0 0 0 -2.7736 5.8769 1.7801 H 0 0 0 0 0 0 -2.8483 4.2567 2.4724 H 0 0 0 0 0 0 -0.3553 5.7777 1.6267 H 0 0 0 0 0 0 -0.6525 4.9752 3.1679 H 0 0 0 0 0 0 -0.4910 2.8009 2.1744 H 0 0 0 0 0 0 0.7470 3.6563 1.2647 H 0 0 0 0 0 0 -1.9709 1.8350 -1.0605 H 0 0 0 0 0 0 -2.0195 1.4629 0.6559 H 0 0 0 0 0 0 0.7106 1.6244 -0.0477 H 0 0 0 0 0 0 2.2886 1.0261 -1.2942 H 0 0 0 0 0 0 4.4910 -0.0884 -1.3583 H 0 0 0 0 0 0 0.4389 -2.6937 -0.0837 H 0 0 0 0 0 0 7.1469 -4.1923 -0.3232 H 0 0 0 0 0 0 6.4281 -5.7202 -0.1885 H 0 0 0 0 0 0 5.4141 -6.8486 -2.3186 H 0 0 0 0 0 0 5.8691 -7.2833 -4.6760 H 0 0 0 0 0 0 8.3958 -3.7812 -4.8431 H 0 0 0 0 0 0 7.9301 -3.3422 -2.4556 H 0 0 0 0 0 0 5.8965 -6.8624 -6.9853 H 0 0 0 0 0 0 7.3463 -6.8687 -7.9822 H 0 0 0 0 0 0 7.3323 -7.7868 -6.4812 H 0 0 0 0 0 0 -2.4036 4.2744 0.3986 N 0 3 1 0 0 0 -2.2866 5.0421 -0.2496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 60 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 60 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 60 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03632277 > 6_S_60_8_5_7 > 60_S_6_3_2_61 > 47.6336 > 9.00709e-05 > 1 > 6_S_60_8_5_7 > 60_S_6_3_2_61 $$$$ ZINC03641322 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.2966 3.1774 -0.1152 C 0 0 0 0 0 0 -1.3757 4.0958 0.9476 C 0 0 0 0 0 0 -0.2564 4.3128 1.7733 C 0 0 0 0 0 0 0.9500 3.6215 1.5425 C 0 0 0 0 0 0 1.0382 2.7048 0.4612 C 0 0 0 0 0 0 -0.0952 2.4833 -0.3554 C 0 0 0 0 0 0 2.2865 1.9568 0.1564 C 0 0 0 0 0 0 2.1904 0.6866 0.0653 N 0 0 0 0 0 0 3.3076 -0.2068 -0.2146 C 0 0 2 0 0 0 2.9527 -1.2405 -0.2080 H 0 0 0 0 0 0 4.4132 -0.1317 0.8579 C 0 0 0 0 0 0 4.7751 -1.1500 1.4378 O 0 0 0 0 0 0 5.0149 1.0362 1.1184 N 0 0 0 0 0 0 4.8281 2.2626 0.4361 C 0 0 0 0 0 0 3.5640 2.7040 -0.0516 C 0 0 0 0 0 0 3.5065 3.9323 -0.7513 C 0 0 0 0 0 0 4.6561 4.7180 -0.9388 C 0 0 0 0 0 0 5.8897 4.2932 -0.4206 C 0 0 0 0 0 0 5.9734 3.0705 0.2681 C 0 0 0 0 0 0 4.5305 6.4562 -1.9557 Br 0 0 0 0 0 0 3.9217 0.0959 -1.4923 O 0 0 0 0 0 0 3.4912 -0.5966 -2.5670 C 0 0 0 0 0 0 2.5941 -1.4394 -2.5965 O 0 0 0 0 0 0 4.2632 -0.2106 -3.8310 C 0 0 0 0 0 0 3.8766 -1.0565 -5.0591 C 0 0 0 0 0 0 4.6825 -0.6939 -6.3154 C 0 0 0 0 0 0 4.2924 -1.5641 -7.5202 C 0 0 0 0 0 0 5.0966 -1.2225 -8.7844 C 0 0 0 0 0 0 3.7259 -1.9514 -10.1285 H 0 0 0 0 0 0 5.2504 -1.8334 -10.7372 H 0 0 0 0 0 0 2.2735 3.9166 2.6189 Cl 0 0 0 0 0 0 -2.1591 3.0013 -0.7428 H 0 0 0 0 0 0 -2.2976 4.6275 1.1371 H 0 0 0 0 0 0 -0.3244 5.0092 2.5967 H 0 0 0 0 0 0 -0.0448 1.7736 -1.1695 H 0 0 0 0 0 0 5.7730 0.9760 1.7793 H 0 0 0 0 0 0 2.5687 4.2942 -1.1475 H 0 0 0 0 0 0 6.7699 4.9049 -0.5568 H 0 0 0 0 0 0 6.9318 2.7514 0.6528 H 0 0 0 0 0 0 4.0831 0.8462 -4.0282 H 0 0 0 0 0 0 5.3273 -0.3185 -3.6206 H 0 0 0 0 0 0 4.0212 -2.1127 -4.8232 H 0 0 0 0 0 0 2.8102 -0.9328 -5.2569 H 0 0 0 0 0 0 4.5266 0.3606 -6.5504 H 0 0 0 0 0 0 5.7470 -0.8090 -6.1034 H 0 0 0 0 0 0 4.4396 -2.6133 -7.2563 H 0 0 0 0 0 0 3.2245 -1.4409 -7.7109 H 0 0 0 0 0 0 4.9428 -0.1762 -9.0560 H 0 0 0 0 0 0 6.1646 -1.3463 -8.5947 H 0 0 0 0 0 0 4.7068 -2.0789 -9.9211 N 0 3 0 0 0 0 4.8742 -3.0495 -9.6943 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 50 1 0 0 0 30 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03641322 > 9_S_21_8_11_10 > 38.4338 > 0.000119603 > 1 > 9_S_21_8_11_10 $$$$ ZINC03646392 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.0744 -6.8152 3.5775 C 0 0 0 0 0 0 2.9392 -5.7075 3.3907 O 0 0 0 0 0 0 3.5630 -5.7082 2.1193 C 0 0 0 0 0 0 4.5037 -4.5016 2.0440 C 0 0 0 0 0 0 5.1612 -4.3546 0.6610 C 0 0 0 0 0 0 6.0478 -3.2098 0.5789 N 0 0 0 0 0 0 5.6190 -1.9206 0.2567 C 0 0 0 0 0 0 6.4971 -0.8668 0.1413 C 0 0 0 0 0 0 7.9206 -1.0777 0.4302 C 0 0 0 0 0 0 8.7963 -0.2158 0.4189 O 0 0 0 0 0 0 8.2734 -2.3741 0.7721 N 0 0 0 0 0 0 9.2446 -2.5436 0.9798 H 0 0 0 0 0 0 7.4117 -3.4493 0.8639 C 0 0 0 0 0 0 7.8579 -4.5469 1.1897 O 0 0 0 0 0 0 6.0522 0.5696 -0.2177 C 0 0 2 0 0 0 6.4104 1.2324 0.5716 H 0 0 0 0 0 0 4.5380 0.6320 -0.1917 C 0 0 0 0 0 0 3.7572 -0.4403 -0.0526 C 0 0 0 0 0 0 4.2421 -1.7232 0.0941 N 0 0 0 0 0 0 2.3602 -0.0446 0.0112 C 0 0 0 0 0 0 1.1819 -0.8008 0.1374 C 0 0 0 0 0 0 -0.0476 -0.1035 0.1721 C 0 0 0 0 0 0 -0.0833 1.3108 0.0820 C 0 0 0 0 0 0 1.1113 2.0563 -0.0448 C 0 0 0 0 0 0 2.3254 1.3494 -0.0786 C 0 0 0 0 0 0 3.7099 1.8517 -0.1990 C 0 0 0 0 0 0 4.0849 3.0215 -0.2627 O 0 0 0 0 0 0 6.6057 1.0409 -1.5586 C 0 0 0 0 0 0 6.3032 0.3344 -2.7435 C 0 0 0 0 0 0 6.8131 0.7704 -3.9818 C 0 0 0 0 0 0 7.6304 1.9188 -4.0440 C 0 0 0 0 0 0 7.9326 2.6239 -2.8637 C 0 0 0 0 0 0 7.4224 2.1888 -1.6255 C 0 0 0 0 0 0 8.2939 2.5029 -5.5764 S 0 0 0 0 0 0 7.6435 1.4692 -6.9170 C 0 0 0 0 0 0 1.2710 -6.8191 2.8396 H 0 0 0 0 0 0 2.6188 -7.7580 3.5077 H 0 0 0 0 0 0 1.6208 -6.7629 4.5673 H 0 0 0 0 0 0 2.8065 -5.6491 1.3351 H 0 0 0 0 0 0 4.1251 -6.6319 1.9708 H 0 0 0 0 0 0 5.2741 -4.6052 2.8097 H 0 0 0 0 0 0 3.9472 -3.5973 2.2920 H 0 0 0 0 0 0 4.4220 -4.2311 -0.1302 H 0 0 0 0 0 0 5.7218 -5.2492 0.3821 H 0 0 0 0 0 0 3.6027 -2.4818 0.2798 H 0 0 0 0 0 0 1.2096 -1.8779 0.2066 H 0 0 0 0 0 0 -0.9722 -0.6543 0.2690 H 0 0 0 0 0 0 -1.0331 1.8258 0.1109 H 0 0 0 0 0 0 1.0992 3.1351 -0.1140 H 0 0 0 0 0 0 5.6767 -0.5451 -2.7086 H 0 0 0 0 0 0 6.5681 0.2127 -4.8712 H 0 0 0 0 0 0 8.5585 3.5031 -2.9080 H 0 0 0 0 0 0 7.6650 2.7413 -0.7291 H 0 0 0 0 0 0 6.5543 1.5085 -6.9377 H 0 0 0 0 0 0 8.0169 1.8275 -7.8763 H 0 0 0 0 0 0 7.9608 0.4338 -6.7927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC03646392 > 15_S_8_17_28_16 > 25.3335 > 0.000118506 > 1 > 15_S_8_17_28_16 $$$$ ZINC03646394 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -0.3291 1.2544 -5.0640 C 0 0 0 0 0 0 -0.8980 1.5650 -3.8031 O 0 0 0 0 0 0 -0.0702 1.1821 -2.7197 C 0 0 0 0 0 0 -0.7566 1.6040 -1.4169 C 0 0 0 0 0 0 0.0182 1.1456 -0.1694 C 0 0 0 0 0 0 -0.6291 1.5346 1.0687 N 0 0 0 0 0 0 -1.6241 0.7789 1.6922 C 0 0 0 0 0 0 -2.1825 1.1559 2.8926 C 0 0 0 0 0 0 -1.7771 2.4235 3.5115 C 0 0 0 0 0 0 -2.2344 2.9016 4.5469 O 0 0 0 0 0 0 -0.8070 3.1380 2.8256 N 0 0 0 0 0 0 -0.5150 4.0143 3.2279 H 0 0 0 0 0 0 -0.2144 2.7612 1.6365 C 0 0 0 0 0 0 0.6278 3.4977 1.1285 O 0 0 0 0 0 0 -3.2822 0.3379 3.6078 C 0 0 1 0 0 0 -4.1326 1.0018 3.7718 H 0 0 0 0 0 0 -3.7549 -0.7617 2.6779 C 0 0 0 0 0 0 -3.1674 -1.0487 1.5155 C 0 0 0 0 0 0 -2.0715 -0.3690 1.0262 N 0 0 0 0 0 0 -3.8985 -2.0973 0.8239 C 0 0 0 0 0 0 -3.6680 -2.7394 -0.4052 C 0 0 0 0 0 0 -4.5837 -3.7388 -0.8079 C 0 0 0 0 0 0 -5.6943 -4.0766 0.0056 C 0 0 0 0 0 0 -5.9114 -3.4210 1.2392 C 0 0 0 0 0 0 -4.9926 -2.4307 1.6265 C 0 0 0 0 0 0 -4.9643 -1.5888 2.8407 C 0 0 0 0 0 0 -5.7795 -1.5658 3.7616 O 0 0 0 0 0 0 -2.8204 -0.2264 4.9475 C 0 0 0 0 0 0 -1.7146 -1.1027 5.0097 C 0 0 0 0 0 0 -1.2891 -1.6249 6.2465 C 0 0 0 0 0 0 -1.9684 -1.2741 7.4323 C 0 0 0 0 0 0 -3.0708 -0.4008 7.3717 C 0 0 0 0 0 0 -3.4970 0.1210 6.1354 C 0 0 0 0 0 0 -1.4692 -1.9046 9.0082 S 0 0 0 0 0 0 -0.1110 -3.0792 8.7546 C 0 0 0 0 0 0 -1.0069 1.5667 -5.8586 H 0 0 0 0 0 0 0.6190 1.7742 -5.2087 H 0 0 0 0 0 0 -0.1604 0.1819 -5.1688 H 0 0 0 0 0 0 0.9081 1.6594 -2.7999 H 0 0 0 0 0 0 0.0842 0.1020 -2.7348 H 0 0 0 0 0 0 -1.7691 1.1998 -1.3982 H 0 0 0 0 0 0 -0.8615 2.6900 -1.4078 H 0 0 0 0 0 0 0.1287 0.0620 -0.1340 H 0 0 0 0 0 0 1.0401 1.5307 -0.1635 H 0 0 0 0 0 0 -1.7245 -0.5779 0.1017 H 0 0 0 0 0 0 -2.8223 -2.4814 -1.0248 H 0 0 0 0 0 0 -4.4363 -4.2516 -1.7476 H 0 0 0 0 0 0 -6.3835 -4.8430 -0.3199 H 0 0 0 0 0 0 -6.7543 -3.6680 1.8695 H 0 0 0 0 0 0 -1.1880 -1.3802 4.1081 H 0 0 0 0 0 0 -0.4416 -2.2908 6.2667 H 0 0 0 0 0 0 -3.5924 -0.1299 8.2780 H 0 0 0 0 0 0 -4.3445 0.7908 6.1070 H 0 0 0 0 0 0 0.1962 -3.5032 9.7106 H 0 0 0 0 0 0 -0.4260 -3.8952 8.1040 H 0 0 0 0 0 0 0.7505 -2.5808 8.3101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC03646394 > 15_R_8_17_28_16 > 25.3335 > 0.000133756 > 1 > 15_R_8_17_28_16 $$$$ ZINC03648177 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.4844 1.8149 -4.0061 C 0 0 0 0 0 0 2.2708 2.4743 -4.3254 O 0 0 0 0 0 0 2.4800 3.7664 -4.8792 C 0 0 0 0 0 0 1.1087 4.4144 -5.0994 C 0 0 0 0 0 0 0.3714 4.3887 -3.8458 N 0 0 0 0 0 0 0.3014 5.3967 -2.9703 C 0 0 0 0 0 0 0.6883 6.5336 -3.2255 O 0 0 0 0 0 0 -0.2415 5.0633 -1.5768 C 0 0 0 0 0 0 0.2436 3.7723 -1.1027 N 0 0 0 0 0 0 -0.5536 2.6563 -0.8682 C 0 0 0 0 0 0 0.2413 1.6212 -0.4589 C 0 0 0 0 0 0 1.5939 2.0848 -0.4341 C 0 0 0 0 0 0 1.5724 3.4564 -0.8278 C 0 0 0 0 0 0 2.7534 4.2209 -0.8939 C 0 0 0 0 0 0 3.9869 3.6233 -0.5737 C 0 0 0 0 0 0 4.0318 2.2692 -0.1925 C 0 0 0 0 0 0 2.8478 1.5106 -0.1210 C 0 0 0 0 0 0 5.8030 1.4082 0.2455 Br 0 0 0 0 0 0 -0.1932 0.2595 -0.1272 C 0 0 0 0 0 0 -1.2633 -0.1164 0.6058 C 0 0 0 0 0 0 -2.2217 0.6407 1.4196 C 0 0 0 0 0 0 -2.3090 1.9975 1.7891 C 0 0 0 0 0 0 -3.3826 2.3994 2.6167 C 0 0 0 0 0 0 -4.3355 1.4571 3.0752 C 0 0 0 0 0 0 -4.2212 0.0935 2.7257 C 0 0 0 0 0 0 -3.1458 -0.2757 1.9008 C 0 0 0 0 0 0 -2.7845 -1.5491 1.4588 N 0 0 0 0 0 0 -1.6689 -1.5175 0.7184 C 0 0 0 0 0 0 -1.1296 -2.5101 0.2361 O 0 0 0 0 0 0 4.0674 2.3855 -3.2824 H 0 0 0 0 0 0 3.2682 0.8412 -3.5663 H 0 0 0 0 0 0 4.0932 1.6556 -4.8969 H 0 0 0 0 0 0 3.0229 3.6948 -5.8228 H 0 0 0 0 0 0 3.0771 4.3780 -4.1999 H 0 0 0 0 0 0 0.5462 3.8537 -5.8461 H 0 0 0 0 0 0 1.2194 5.4303 -5.4833 H 0 0 0 0 0 0 0.1190 3.4719 -3.5058 H 0 0 0 0 0 0 -1.3313 5.0640 -1.6034 H 0 0 0 0 0 0 0.0676 5.8341 -0.8696 H 0 0 0 0 0 0 -1.6243 2.6790 -1.0213 H 0 0 0 0 0 0 2.7151 5.2568 -1.1975 H 0 0 0 0 0 0 4.9020 4.1962 -0.6244 H 0 0 0 0 0 0 2.8982 0.4752 0.1783 H 0 0 0 0 0 0 0.3639 -0.5209 -0.6291 H 0 0 0 0 0 0 -1.5700 2.7187 1.4792 H 0 0 0 0 0 0 -3.4699 3.4353 2.9122 H 0 0 0 0 0 0 -5.1465 1.7811 3.7116 H 0 0 0 0 0 0 -4.9305 -0.6351 3.0907 H 0 0 0 0 0 0 -3.2820 -2.3912 1.6975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 M END > ZINC03648177 > 5.44216 > 0.000101645 > 1 $$$$ ZINC03665953 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -1.4800 -6.5639 -2.0892 C 0 0 0 0 0 0 -2.8216 -6.5115 -1.3448 C 0 0 0 0 0 0 -3.6851 -5.3330 -1.7794 C 0 0 0 0 0 0 -4.7687 -5.5119 -2.5566 C 0 0 0 0 0 0 -5.7025 -4.4249 -3.0559 C 0 0 0 0 0 0 -3.2985 -4.0731 -1.3451 N 0 0 0 0 0 0 -2.2940 -3.8571 -0.4082 N 0 0 0 0 0 0 -2.1408 -2.6602 0.1673 C 0 0 0 0 0 0 -2.8632 -1.7029 -0.1108 O 0 0 0 0 0 0 -1.0376 -2.5114 1.2171 C 0 0 0 0 0 0 0.3173 -2.4523 0.6690 N 0 0 0 0 0 0 0.9552 -1.2661 0.6387 C 0 0 0 0 0 0 1.3212 -0.6840 -0.5942 C 0 0 0 0 0 0 1.9941 0.5527 -0.6245 C 0 0 0 0 0 0 2.3013 1.2168 0.5772 C 0 0 0 0 0 0 1.9315 0.6470 1.8096 C 0 0 0 0 0 0 1.2574 -0.5892 1.8411 C 0 0 0 0 0 0 3.2730 2.9852 0.5347 Br 0 0 0 0 0 0 0.9592 -3.9181 -0.0116 S 0 0 0 0 0 0 0.1989 -5.0156 0.6079 O 0 0 0 0 0 0 0.9488 -3.7215 -1.4674 O 0 0 0 0 0 0 2.6473 -3.9445 0.5872 C 0 0 0 0 0 0 3.6787 -3.3983 -0.2019 C 0 0 0 0 0 0 5.0017 -3.3978 0.2842 C 0 0 0 0 0 0 5.2853 -3.9423 1.5536 C 0 0 0 0 0 0 4.2494 -4.4879 2.3396 C 0 0 0 0 0 0 2.9252 -4.4884 1.8564 C 0 0 0 0 0 0 -1.6349 -6.6889 -3.1611 H 0 0 0 0 0 0 -0.8980 -5.6540 -1.9493 H 0 0 0 0 0 0 -0.8733 -7.3998 -1.7409 H 0 0 0 0 0 0 -2.6511 -6.4678 -0.2685 H 0 0 0 0 0 0 -3.3645 -7.4428 -1.5112 H 0 0 0 0 0 0 -5.0237 -6.5135 -2.8733 H 0 0 0 0 0 0 -5.4189 -3.4299 -2.7150 H 0 0 0 0 0 0 -5.7105 -4.4174 -4.1459 H 0 0 0 0 0 0 -6.7174 -4.6222 -2.7105 H 0 0 0 0 0 0 -3.8392 -3.2505 -1.5896 H 0 0 0 0 0 0 -1.6709 -4.6373 -0.2271 H 0 0 0 0 0 0 -1.1132 -3.3349 1.9273 H 0 0 0 0 0 0 -1.2608 -1.6133 1.7939 H 0 0 0 0 0 0 1.0801 -1.1773 -1.5254 H 0 0 0 0 0 0 2.2717 0.9957 -1.5695 H 0 0 0 0 0 0 2.1677 1.1614 2.7293 H 0 0 0 0 0 0 0.9850 -1.0191 2.7939 H 0 0 0 0 0 0 3.4472 -2.9816 -1.1717 H 0 0 0 0 0 0 5.7976 -2.9803 -0.3161 H 0 0 0 0 0 0 6.3008 -3.9424 1.9247 H 0 0 0 0 0 0 4.4708 -4.9057 3.3115 H 0 0 0 0 0 0 2.1215 -4.9020 2.4484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03665953 > -31.4532 > 0.000108715 > 1 $$$$ ZINC03680596 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.0748 6.8269 0.5987 C 0 0 0 0 0 0 -0.8695 5.8643 -0.1604 N 0 0 0 0 0 0 -1.8525 6.4686 -1.0569 C 0 0 0 0 0 0 -0.6968 4.5206 -0.0589 C 0 0 0 0 0 0 0.0158 3.9607 1.0288 C 0 0 0 0 0 0 0.1746 2.5668 1.1494 C 0 0 0 0 0 0 -0.3818 1.7057 0.1846 C 0 0 0 0 0 0 -1.0755 2.2481 -0.9147 C 0 0 0 0 0 0 -1.2296 3.6425 -1.0333 C 0 0 0 0 0 0 -0.2299 0.2499 0.3474 C 0 0 0 0 0 0 -1.1590 -0.7081 0.2490 C 0 0 0 0 0 0 -0.5025 -2.0464 0.3440 C 0 0 1 0 0 0 -0.6643 -2.5915 -0.5870 H 0 0 0 0 0 0 0.8851 -1.7149 0.4411 O 0 0 0 0 0 0 1.0429 -0.2745 0.4856 N 0 0 0 0 0 0 -0.9711 -2.8659 1.5417 C 0 0 0 0 0 0 -0.4599 -2.5662 2.8227 C 0 0 0 0 0 0 -0.9105 -3.2695 3.9525 C 0 0 0 0 0 0 -1.8774 -4.2796 3.8092 C 0 0 0 0 0 0 -2.3963 -4.5829 2.5361 C 0 0 0 0 0 0 -1.9530 -3.8745 1.3925 C 0 0 0 0 0 0 -2.4278 -4.1389 0.1290 O 0 0 0 0 0 0 -3.7653 -4.6021 0.0201 C 0 0 0 0 0 0 -0.1789 -2.8225 5.7801 Br 0 0 0 0 0 0 -2.6026 -0.5449 0.0888 C 0 0 0 0 0 0 -3.3143 -1.2573 -0.6168 O 0 0 0 0 0 0 -3.1099 0.4443 0.8362 N 0 0 0 0 0 0 -4.5130 0.8305 0.9019 C 0 0 1 0 0 0 -4.9158 0.8743 -0.1128 H 0 0 0 0 0 0 -5.3260 -0.1935 1.7246 C 0 0 0 0 0 0 -6.7857 0.2545 1.9049 C 0 0 0 0 0 0 -6.8687 1.6543 2.5338 C 0 0 0 0 0 0 -6.0673 2.6763 1.7125 C 0 0 0 0 0 0 -4.6057 2.2296 1.5464 C 0 0 2 0 0 0 -4.1191 2.2190 2.5238 H 0 0 0 0 0 0 -3.9378 3.1564 0.7185 O 0 0 0 0 0 0 0.9766 6.5365 0.6123 H 0 0 0 0 0 0 -0.1226 7.8272 0.1664 H 0 0 0 0 0 0 -0.4292 6.8878 1.6283 H 0 0 0 0 0 0 -2.7956 5.9207 -1.0260 H 0 0 0 0 0 0 -2.0745 7.5010 -0.7842 H 0 0 0 0 0 0 -1.4856 6.4629 -2.0840 H 0 0 0 0 0 0 0.4381 4.5888 1.7977 H 0 0 0 0 0 0 0.7124 2.1606 1.9940 H 0 0 0 0 0 0 -1.5052 1.6022 -1.6666 H 0 0 0 0 0 0 -1.7749 4.0194 -1.8845 H 0 0 0 0 0 0 1.7147 -0.0017 -0.2206 H 0 0 0 0 0 0 0.2806 -1.7884 2.9389 H 0 0 0 0 0 0 -2.2183 -4.8216 4.6785 H 0 0 0 0 0 0 -3.1293 -5.3705 2.4538 H 0 0 0 0 0 0 -3.8474 -5.6520 0.3023 H 0 0 0 0 0 0 -4.4467 -4.0081 0.6315 H 0 0 0 0 0 0 -4.0911 -4.5118 -1.0160 H 0 0 0 0 0 0 -2.4565 1.0650 1.2891 H 0 0 0 0 0 0 -5.3057 -1.1691 1.2368 H 0 0 0 0 0 0 -4.8656 -0.3313 2.7038 H 0 0 0 0 0 0 -7.2861 0.2577 0.9352 H 0 0 0 0 0 0 -7.3216 -0.4660 2.5240 H 0 0 0 0 0 0 -7.9106 1.9690 2.6044 H 0 0 0 0 0 0 -6.4865 1.6218 3.5551 H 0 0 0 0 0 0 -6.5301 2.7923 0.7310 H 0 0 0 0 0 0 -6.1138 3.6533 2.1945 H 0 0 0 0 0 0 -3.8173 3.9702 1.1851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 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 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 M END > ZINC03680596 > 12_S_14_11_16_13 > 28_S_27_34_30_29 > 34_S_36_28_33_35 > 21.1283 > 8.14979e-05 > 1 > 12_S_14_11_16_13 > 28_S_27_34_30_29 > 34_S_36_28_33_35 $$$$ ZINC03680665 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.1358 6.6145 -9.6262 C 0 0 0 0 0 0 2.3631 5.3758 -9.5606 N 0 0 0 0 0 0 1.4070 5.2023 -10.6523 C 0 0 0 0 0 0 2.5125 4.4680 -8.5583 C 0 0 0 0 0 0 3.2812 4.7694 -7.4078 C 0 0 0 0 0 0 3.4485 3.8257 -6.3760 C 0 0 0 0 0 0 2.8441 2.5553 -6.4706 C 0 0 0 0 0 0 2.0636 2.2486 -7.6028 C 0 0 0 0 0 0 1.9026 3.1928 -8.6347 C 0 0 0 0 0 0 3.0393 1.5201 -5.4352 C 0 0 0 0 0 0 3.1305 1.6546 -4.1084 C 0 0 0 0 0 0 3.5068 0.3436 -3.4975 C 0 0 1 0 0 0 2.6283 -0.0552 -2.9900 H 0 0 0 0 0 0 3.7429 -0.4810 -4.6385 O 0 0 0 0 0 0 3.3596 0.2342 -5.8397 N 0 0 0 0 0 0 4.6991 0.3776 -2.5453 C 0 0 0 0 0 0 6.0061 0.3110 -3.0775 C 0 0 0 0 0 0 7.1282 0.3667 -2.2286 C 0 0 0 0 0 0 6.9516 0.4952 -0.8396 C 0 0 0 0 0 0 5.6547 0.5688 -0.3006 C 0 0 0 0 0 0 4.5276 0.5135 -1.1441 C 0 0 0 0 0 0 2.9565 0.6187 -0.4265 Cl 0 0 0 0 0 0 8.0294 0.5481 -0.0223 F 0 0 0 0 0 0 2.8904 2.8599 -3.3275 C 0 0 0 0 0 0 3.7138 3.3997 -2.5895 O 0 0 0 0 0 0 1.6323 3.3019 -3.4369 N 0 0 0 0 0 0 1.0342 4.3148 -2.5697 C 0 0 1 0 0 0 1.7225 5.1614 -2.5249 H 0 0 0 0 0 0 -0.3014 4.8303 -3.1454 C 0 0 0 0 0 0 -0.2058 5.3212 -4.5799 C 0 0 0 0 0 0 -0.7859 4.5761 -5.6286 C 0 0 0 0 0 0 -0.7111 5.0465 -6.9535 C 0 0 0 0 0 0 -0.0576 6.2615 -7.2343 C 0 0 0 0 0 0 0.5277 7.0042 -6.1918 C 0 0 0 0 0 0 0.4523 6.5359 -4.8663 C 0 0 0 0 0 0 0.8661 3.7546 -1.1414 C 0 0 0 0 0 0 0.0698 2.5825 -1.1725 O 0 0 0 0 0 0 4.1956 6.4170 -9.4597 H 0 0 0 0 0 0 3.0533 7.1052 -10.5966 H 0 0 0 0 0 0 2.7929 7.3167 -8.8653 H 0 0 0 0 0 0 0.4324 4.8994 -10.2672 H 0 0 0 0 0 0 1.2523 6.1213 -11.2187 H 0 0 0 0 0 0 1.7565 4.4367 -11.3460 H 0 0 0 0 0 0 3.7550 5.7312 -7.2910 H 0 0 0 0 0 0 4.0598 4.0866 -5.5248 H 0 0 0 0 0 0 1.5902 1.2817 -7.6914 H 0 0 0 0 0 0 1.3082 2.9103 -9.4891 H 0 0 0 0 0 0 4.1106 0.1627 -6.5142 H 0 0 0 0 0 0 6.1482 0.2188 -4.1442 H 0 0 0 0 0 0 8.1258 0.3142 -2.6394 H 0 0 0 0 0 0 5.5262 0.6724 0.7660 H 0 0 0 0 0 0 1.0087 2.8187 -4.0636 H 0 0 0 0 0 0 -0.6777 5.6454 -2.5263 H 0 0 0 0 0 0 -1.0574 4.0458 -3.0894 H 0 0 0 0 0 0 -1.2924 3.6441 -5.4238 H 0 0 0 0 0 0 -1.1479 4.4727 -7.7574 H 0 0 0 0 0 0 0.0131 6.6136 -8.2533 H 0 0 0 0 0 0 1.0372 7.9308 -6.4111 H 0 0 0 0 0 0 0.9019 7.1133 -4.0717 H 0 0 0 0 0 0 1.8362 3.5190 -0.7006 H 0 0 0 0 0 0 0.4021 4.4942 -0.4875 H 0 0 0 0 0 0 0.2760 2.0614 -0.4092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 36 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03680665 > 12_R_14_16_11_13 > 27_S_26_36_29_28 > 24.9931 > 6.34641e-05 > 1 > 12_R_14_16_11_13 > 27_S_26_36_29_28 $$$$ ZINC03680701 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.3657 4.7437 3.8812 C 0 0 0 0 0 0 5.6977 4.0236 2.5555 C 0 0 0 0 0 0 7.0148 4.5901 1.9801 C 0 0 0 0 0 0 4.5452 4.2336 1.5427 C 0 0 0 0 0 0 4.3339 5.6411 1.2338 N 0 0 0 0 0 0 3.3701 6.1046 0.4282 C 0 0 0 0 0 0 2.5574 5.3549 -0.1070 O 0 0 0 0 0 0 3.3734 7.5587 0.2962 C 0 0 0 0 0 0 4.4332 8.3677 0.1859 C 0 0 0 0 0 0 4.0603 9.6950 0.0730 N 0 0 0 0 0 0 2.6102 9.7021 0.0846 O 0 0 0 0 0 0 2.1206 8.3704 0.2573 C 0 0 2 0 0 0 1.5442 8.0879 -0.6252 H 0 0 0 0 0 0 1.2718 8.2492 1.5137 C 0 0 0 0 0 0 1.7544 8.7683 2.7346 C 0 0 0 0 0 0 0.9955 8.6374 3.9119 C 0 0 0 0 0 0 -0.2526 7.9878 3.8764 C 0 0 0 0 0 0 -0.7402 7.4696 2.6606 C 0 0 0 0 0 0 0.0189 7.5976 1.4813 C 0 0 0 0 0 0 -0.4663 7.0939 0.3228 F 0 0 0 0 0 0 1.7020 9.3737 5.6532 Br 0 0 0 0 0 0 5.8540 8.0100 0.0290 C 0 0 0 0 0 0 6.8171 8.6427 0.8373 C 0 0 0 0 0 0 8.1764 8.2938 0.7215 C 0 0 0 0 0 0 8.5995 7.3101 -0.2046 C 0 0 0 0 0 0 7.6214 6.6949 -1.0224 C 0 0 0 0 0 0 6.2616 7.0416 -0.9103 C 0 0 0 0 0 0 9.9080 6.9610 -0.3026 N 0 0 0 0 0 0 10.3531 5.7339 -0.9590 C 0 0 0 0 0 0 10.9891 7.7652 0.2624 C 0 0 0 0 0 0 5.8445 2.5024 2.8056 C 0 0 0 0 0 0 6.8792 2.2246 3.7306 O 0 0 0 0 0 0 6.1501 4.5901 4.6232 H 0 0 0 0 0 0 5.2607 5.8206 3.7511 H 0 0 0 0 0 0 4.4356 4.3717 4.3116 H 0 0 0 0 0 0 7.2628 4.1304 1.0232 H 0 0 0 0 0 0 6.9660 5.6669 1.8240 H 0 0 0 0 0 0 7.8542 4.4104 2.6527 H 0 0 0 0 0 0 4.7547 3.7013 0.6128 H 0 0 0 0 0 0 3.6156 3.8155 1.9345 H 0 0 0 0 0 0 4.9798 6.3054 1.6333 H 0 0 0 0 0 0 4.3811 10.1842 -0.7533 H 0 0 0 0 0 0 2.7106 9.2699 2.7659 H 0 0 0 0 0 0 -0.8326 7.8887 4.7818 H 0 0 0 0 0 0 -1.6971 6.9703 2.6271 H 0 0 0 0 0 0 6.5166 9.3880 1.5599 H 0 0 0 0 0 0 8.8843 8.7848 1.3713 H 0 0 0 0 0 0 7.8978 5.9506 -1.7531 H 0 0 0 0 0 0 5.5364 6.5554 -1.5470 H 0 0 0 0 0 0 10.3365 5.8531 -2.0430 H 0 0 0 0 0 0 11.3670 5.4583 -0.6663 H 0 0 0 0 0 0 9.7071 4.8958 -0.6937 H 0 0 0 0 0 0 11.0558 7.6117 1.3402 H 0 0 0 0 0 0 11.9564 7.5131 -0.1741 H 0 0 0 0 0 0 10.8230 8.8269 0.0745 H 0 0 0 0 0 0 6.0607 1.9804 1.8719 H 0 0 0 0 0 0 4.9115 2.0864 3.1900 H 0 0 0 0 0 0 6.9331 1.2899 3.8629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03680701 > 12_S_11_14_8_13 > 18.3977 > 9.6734e-05 > 1 > 12_S_11_14_8_13 $$$$ ZINC03680731 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 4.1467 2.3423 -3.9734 C 0 0 0 0 0 0 3.6612 3.7915 -4.1997 C 0 0 0 0 0 0 2.4530 3.7836 -5.1623 C 0 0 0 0 0 0 3.2505 4.4277 -2.8490 C 0 0 0 0 0 0 2.1783 3.6893 -2.1969 N 0 0 0 0 0 0 1.6465 4.0113 -1.0112 C 0 0 0 0 0 0 2.0195 4.9981 -0.3802 O 0 0 0 0 0 0 0.5998 3.0867 -0.5859 C 0 0 0 0 0 0 0.6290 1.7505 -0.6396 C 0 0 0 0 0 0 -0.5274 1.1869 -0.1308 N 0 0 0 0 0 0 -1.3442 2.2978 0.3188 O 0 0 0 0 0 0 -0.6957 3.5338 0.0060 C 0 0 2 0 0 0 -0.4995 4.0665 0.9375 H 0 0 0 0 0 0 -1.5330 4.3863 -0.9414 C 0 0 0 0 0 0 -2.2849 3.7520 -1.9536 C 0 0 0 0 0 0 -3.0332 4.5120 -2.8678 C 0 0 0 0 0 0 -3.0339 5.9143 -2.7768 C 0 0 0 0 0 0 -2.2831 6.5565 -1.7738 C 0 0 0 0 0 0 -1.5203 5.7991 -0.8498 C 0 0 0 0 0 0 -0.7681 6.3725 0.1508 O 0 0 0 0 0 0 -0.3971 7.7353 0.0102 C 0 0 0 0 0 0 -4.0982 3.5922 -4.3151 Br 0 0 0 0 0 0 1.7492 0.8687 -1.0141 C 0 0 0 0 0 0 1.5203 -0.1893 -1.9141 C 0 0 0 0 0 0 2.5832 -1.0242 -2.3091 C 0 0 0 0 0 0 3.8928 -0.8207 -1.8114 C 0 0 0 0 0 0 4.1042 0.2366 -0.8943 C 0 0 0 0 0 0 3.0440 1.0728 -0.4961 C 0 0 0 0 0 0 4.9208 -1.6152 -2.2067 N 0 0 0 0 0 0 6.3225 -1.2490 -2.0172 C 0 0 0 0 0 0 4.7208 -2.8958 -2.8809 C 0 0 0 0 0 0 4.8075 4.6416 -4.8010 C 0 0 0 0 0 0 5.2372 4.1289 -6.0482 O 0 0 0 0 0 0 3.3588 1.7007 -3.5809 H 0 0 0 0 0 0 4.4873 1.8855 -4.9032 H 0 0 0 0 0 0 4.9794 2.3056 -3.2708 H 0 0 0 0 0 0 2.0801 4.7929 -5.3378 H 0 0 0 0 0 0 2.7216 3.3640 -6.1325 H 0 0 0 0 0 0 1.6242 3.1884 -4.7796 H 0 0 0 0 0 0 2.9251 5.4594 -2.9971 H 0 0 0 0 0 0 4.1072 4.4683 -2.1733 H 0 0 0 0 0 0 1.8385 2.8585 -2.6575 H 0 0 0 0 0 0 -0.4079 0.5412 0.6395 H 0 0 0 0 0 0 -2.2862 2.6745 -2.0301 H 0 0 0 0 0 0 -3.6128 6.4956 -3.4788 H 0 0 0 0 0 0 -2.3120 7.6340 -1.7282 H 0 0 0 0 0 0 -1.2512 8.3971 0.1570 H 0 0 0 0 0 0 0.3462 7.9829 0.7679 H 0 0 0 0 0 0 0.0505 7.9303 -0.9655 H 0 0 0 0 0 0 0.5318 -0.3557 -2.3176 H 0 0 0 0 0 0 2.3744 -1.8123 -3.0161 H 0 0 0 0 0 0 5.0816 0.4214 -0.4762 H 0 0 0 0 0 0 3.2346 1.8725 0.2051 H 0 0 0 0 0 0 6.6258 -1.4217 -0.9839 H 0 0 0 0 0 0 6.9865 -1.8245 -2.6635 H 0 0 0 0 0 0 6.4835 -0.1961 -2.2531 H 0 0 0 0 0 0 3.9122 -3.4592 -2.4132 H 0 0 0 0 0 0 4.4700 -2.7392 -3.9308 H 0 0 0 0 0 0 5.6118 -3.5236 -2.8375 H 0 0 0 0 0 0 4.4844 5.6747 -4.9408 H 0 0 0 0 0 0 5.6607 4.6680 -4.1210 H 0 0 0 0 0 0 5.9351 4.6722 -6.3825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC03680731 > 12_R_11_8_14_13 > 22.5224 > 6.31557e-05 > 1 > 12_R_11_8_14_13 $$$$ ZINC03681094 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.6397 -5.7635 -1.6727 C 0 0 0 0 0 0 -7.4572 -4.3938 -1.1965 N 0 0 0 0 0 0 -8.2250 -3.3939 -1.9359 C 0 0 0 0 0 0 -6.6459 -4.0786 -0.1537 C 0 0 0 0 0 0 -6.1578 -5.0824 0.7180 C 0 0 0 0 0 0 -5.2710 -4.7644 1.7644 C 0 0 0 0 0 0 -4.8466 -3.4357 1.9457 C 0 0 0 0 0 0 -5.3465 -2.4195 1.1084 C 0 0 0 0 0 0 -6.2446 -2.7395 0.0729 C 0 0 0 0 0 0 -3.8604 -3.1257 2.9914 C 0 0 0 0 0 0 -2.6832 -2.5097 2.8488 C 0 0 0 0 0 0 -2.0890 -2.2555 4.1942 C 0 0 1 0 0 0 -1.9976 -1.1794 4.3480 H 0 0 0 0 0 0 -3.0933 -2.7571 5.0827 O 0 0 0 0 0 0 -4.1802 -3.3413 4.3187 N 0 0 0 0 0 0 -0.7478 -2.9491 4.4063 C 0 0 0 0 0 0 -0.7278 -4.3197 4.7429 C 0 0 0 0 0 0 0.4928 -4.9960 4.9045 C 0 0 0 0 0 0 1.7042 -4.3055 4.7292 C 0 0 0 0 0 0 1.6945 -2.9396 4.3882 C 0 0 0 0 0 0 0.4684 -2.2492 4.2173 C 0 0 0 0 0 0 0.3974 -0.9152 3.8840 O 0 0 0 0 0 0 1.5385 -0.3117 3.2935 C 0 0 0 0 0 0 0.5072 -6.9582 5.3784 Br 0 0 0 0 0 0 -2.0463 -2.1190 1.5937 C 0 0 0 0 0 0 -1.5055 -1.0366 1.3789 O 0 0 0 0 0 0 -2.0952 -3.0829 0.6662 N 0 0 0 0 0 0 -1.5616 -2.9733 -0.6805 C 0 0 0 0 0 0 -1.7661 -4.2713 -1.4485 C 0 0 0 0 0 0 -0.7224 -5.2214 -1.4554 C 0 0 0 0 0 0 -0.8706 -6.4434 -2.1384 C 0 0 0 0 0 0 -2.0695 -6.7254 -2.8183 C 0 0 0 0 0 0 -3.1198 -5.7887 -2.8104 C 0 0 0 0 0 0 -2.9771 -4.5653 -2.1260 C 0 0 0 0 0 0 -4.0075 -3.7084 -2.1233 N 0 0 0 0 0 0 -8.3074 -6.3124 -1.0073 H 0 0 0 0 0 0 -8.0655 -5.7954 -2.6764 H 0 0 0 0 0 0 -6.6857 -6.2912 -1.7152 H 0 0 0 0 0 0 -7.5788 -2.8460 -2.6230 H 0 0 0 0 0 0 -9.0301 -3.8435 -2.5184 H 0 0 0 0 0 0 -8.6883 -2.6789 -1.2545 H 0 0 0 0 0 0 -6.4492 -6.1142 0.5962 H 0 0 0 0 0 0 -4.8980 -5.5475 2.4089 H 0 0 0 0 0 0 -5.0322 -1.3945 1.2455 H 0 0 0 0 0 0 -6.5889 -1.9397 -0.5647 H 0 0 0 0 0 0 -5.0533 -2.9434 4.6410 H 0 0 0 0 0 0 -1.6556 -4.8565 4.8765 H 0 0 0 0 0 0 2.6408 -4.8272 4.8577 H 0 0 0 0 0 0 2.6426 -2.4388 4.2681 H 0 0 0 0 0 0 2.3390 -0.1774 4.0216 H 0 0 0 0 0 0 1.9089 -0.8953 2.4493 H 0 0 0 0 0 0 1.2663 0.6742 2.9168 H 0 0 0 0 0 0 -2.5631 -3.9452 0.9014 H 0 0 0 0 0 0 -0.4981 -2.7336 -0.6329 H 0 0 0 0 0 0 -2.0374 -2.1443 -1.2068 H 0 0 0 0 0 0 0.2002 -5.0145 -0.9328 H 0 0 0 0 0 0 -0.0647 -7.1634 -2.1410 H 0 0 0 0 0 0 -2.1857 -7.6608 -3.3456 H 0 0 0 0 0 0 -4.0355 -6.0193 -3.3352 H 0 0 0 0 0 0 -4.0234 -2.9986 -1.4057 H 0 0 0 0 0 0 -4.9302 -4.0819 -2.3120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 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 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03681094 > 12_S_14_11_16_13 > 22.8685 > 5.65704e-05 > 1 > 12_S_14_11_16_13 $$$$ ZINC03681496 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.5305 -3.0591 -3.6512 C 0 0 0 0 0 0 2.1258 -2.0855 -2.6327 C 0 0 0 0 0 0 1.0804 -1.6462 -1.7777 O 0 0 0 0 0 0 1.3842 -0.7614 -0.7616 C 0 0 0 0 0 0 2.6840 -0.2427 -0.5328 C 0 0 0 0 0 0 2.9187 0.6670 0.5164 C 0 0 0 0 0 0 1.8626 1.0699 1.3532 C 0 0 0 0 0 0 0.5688 0.5624 1.1391 C 0 0 0 0 0 0 0.3281 -0.3449 0.0854 C 0 0 0 0 0 0 -1.0383 -0.8611 -0.1301 C 0 0 0 0 0 0 -2.1811 -0.1785 -0.2600 C 0 0 0 0 0 0 -3.3115 -1.1397 -0.4444 C 0 0 1 0 0 0 -3.7069 -1.0246 -1.4533 H 0 0 0 0 0 0 -2.6623 -2.4121 -0.3826 O 0 0 0 0 0 0 -1.2485 -2.2276 -0.1188 N 0 0 0 0 0 0 -4.4204 -1.0202 0.5966 C 0 0 0 0 0 0 -4.2092 -1.5595 1.8851 C 0 0 0 0 0 0 -5.1984 -1.4440 2.8805 C 0 0 0 0 0 0 -6.4061 -0.7826 2.5956 C 0 0 0 0 0 0 -6.6238 -0.2380 1.3172 C 0 0 0 0 0 0 -5.6387 -0.3508 0.3163 C 0 0 0 0 0 0 -5.9616 0.3403 -1.2364 Cl 0 0 0 0 0 0 -7.3581 -0.6708 3.5516 F 0 0 0 0 0 0 -2.3406 1.2690 -0.3766 C 0 0 0 0 0 0 -3.2527 1.9166 0.1342 O 0 0 0 0 0 0 -1.3939 1.8504 -1.1271 N 0 0 0 0 0 0 -1.4397 3.2196 -1.6283 C 0 0 0 0 0 0 -2.4834 3.4289 -2.7235 C 0 0 0 0 0 0 -2.1478 3.0513 -4.0418 C 0 0 0 0 0 0 -3.0564 3.2476 -5.0989 C 0 0 0 0 0 0 -4.3127 3.8266 -4.8437 C 0 0 0 0 0 0 -4.6627 4.1975 -3.5322 C 0 0 0 0 0 0 -3.7602 3.9925 -2.4693 C 0 0 0 0 0 0 -4.1452 4.3142 -1.2276 N 0 0 0 0 0 0 1.0879 -3.9230 -3.1550 H 0 0 0 0 0 0 0.7525 -2.5777 -4.2442 H 0 0 0 0 0 0 2.2962 -3.4234 -4.3363 H 0 0 0 0 0 0 2.5743 -1.2384 -3.1540 H 0 0 0 0 0 0 2.9053 -2.5875 -2.0573 H 0 0 0 0 0 0 3.5236 -0.5259 -1.1487 H 0 0 0 0 0 0 3.9139 1.0543 0.6819 H 0 0 0 0 0 0 2.0441 1.7643 2.1614 H 0 0 0 0 0 0 -0.2394 0.8685 1.7885 H 0 0 0 0 0 0 -0.7122 -2.7431 -0.8074 H 0 0 0 0 0 0 -3.2801 -2.0645 2.1079 H 0 0 0 0 0 0 -5.0330 -1.8597 3.8636 H 0 0 0 0 0 0 -7.5512 0.2717 1.1052 H 0 0 0 0 0 0 -0.6548 1.2569 -1.4707 H 0 0 0 0 0 0 -1.6081 3.9108 -0.8009 H 0 0 0 0 0 0 -0.4574 3.4754 -2.0252 H 0 0 0 0 0 0 -1.1825 2.6136 -4.2480 H 0 0 0 0 0 0 -2.7890 2.9586 -6.1050 H 0 0 0 0 0 0 -5.0125 3.9816 -5.6515 H 0 0 0 0 0 0 -5.6357 4.6302 -3.3508 H 0 0 0 0 0 0 -3.8265 3.6420 -0.5285 H 0 0 0 0 0 0 -5.1286 4.5031 -1.1103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03681496 > 12_R_14_16_11_13 > 28.6006 > 7.93332e-05 > 1 > 12_R_14_16_11_13 $$$$ ZINC03681929 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.3361 -5.8058 -6.2601 C 0 0 0 0 0 0 3.1284 -6.0776 -5.1143 O 0 0 0 0 0 0 2.7615 -5.5060 -3.9128 C 0 0 0 0 0 0 1.6731 -4.6136 -3.7670 C 0 0 0 0 0 0 1.3811 -4.0488 -2.5134 C 0 0 0 0 0 0 2.1510 -4.3783 -1.3793 C 0 0 0 0 0 0 3.2274 -5.2862 -1.5030 C 0 0 0 0 0 0 3.5413 -5.8276 -2.7783 C 0 0 0 0 0 0 4.6232 -6.6529 -2.9429 O 0 0 0 0 0 0 5.8212 -5.9387 -3.1964 C 0 0 0 0 0 0 3.9613 -5.5715 -0.3738 O 0 0 0 0 0 0 4.2535 -6.9409 -0.1327 C 0 0 0 0 0 0 1.8400 -3.7176 -0.0393 C 0 0 1 0 0 0 2.1067 -4.3783 0.7870 H 0 0 0 0 0 0 2.5185 -2.4014 0.1337 C 0 0 0 0 0 0 1.6066 -1.4314 0.2420 C 0 0 0 0 0 0 0.3170 -1.9289 0.1816 N 0 0 0 0 0 0 0.4559 -3.3703 0.0760 O 0 0 0 0 0 0 1.8196 -0.0086 0.5655 C 0 0 0 0 0 0 2.6629 0.3813 1.6296 C 0 0 0 0 0 0 2.8625 1.7478 1.9071 C 0 0 0 0 0 0 2.2193 2.7266 1.1244 C 0 0 0 0 0 0 1.3747 2.3400 0.0659 C 0 0 0 0 0 0 1.1717 0.9744 -0.2109 C 0 0 0 0 0 0 0.5965 3.5403 -0.8965 Cl 0 0 0 0 0 0 3.9630 -2.2422 0.2206 C 0 0 0 0 0 0 4.6907 -2.7943 1.0429 O 0 0 0 0 0 0 4.4328 -1.3833 -0.6897 N 0 0 0 0 0 0 5.8238 -0.9865 -0.8183 C 0 0 0 0 0 0 6.0703 -0.2079 -2.1048 C 0 0 0 0 0 0 6.9905 -0.7284 -3.0406 C 0 0 0 0 0 0 7.2445 -0.0541 -4.2497 C 0 0 0 0 0 0 6.5761 1.1502 -4.5339 C 0 0 0 0 0 0 5.6569 1.6793 -3.6092 C 0 0 0 0 0 0 5.4012 1.0105 -2.3951 C 0 0 0 0 0 0 4.5164 1.5513 -1.5429 N 0 0 0 0 0 0 1.3051 -6.1330 -6.1192 H 0 0 0 0 0 0 2.3493 -4.7444 -6.5109 H 0 0 0 0 0 0 2.7405 -6.3505 -7.1131 H 0 0 0 0 0 0 1.0534 -4.3330 -4.6042 H 0 0 0 0 0 0 0.5584 -3.3543 -2.4208 H 0 0 0 0 0 0 5.7461 -5.3553 -4.1153 H 0 0 0 0 0 0 6.0624 -5.2641 -2.3733 H 0 0 0 0 0 0 6.6478 -6.6397 -3.3099 H 0 0 0 0 0 0 4.3190 -7.1079 0.9422 H 0 0 0 0 0 0 3.4826 -7.6068 -0.5243 H 0 0 0 0 0 0 5.2152 -7.2182 -0.5638 H 0 0 0 0 0 0 -0.2759 -1.7217 0.9752 H 0 0 0 0 0 0 3.1566 -0.3632 2.2396 H 0 0 0 0 0 0 3.5069 2.0450 2.7221 H 0 0 0 0 0 0 2.3710 3.7754 1.3351 H 0 0 0 0 0 0 0.5290 0.6850 -1.0300 H 0 0 0 0 0 0 3.7829 -0.9494 -1.3301 H 0 0 0 0 0 0 6.1029 -0.3646 0.0331 H 0 0 0 0 0 0 6.4612 -1.8719 -0.7817 H 0 0 0 0 0 0 7.5053 -1.6561 -2.8371 H 0 0 0 0 0 0 7.9493 -0.4625 -4.9598 H 0 0 0 0 0 0 6.7662 1.6689 -5.4620 H 0 0 0 0 0 0 5.1501 2.6037 -3.8452 H 0 0 0 0 0 0 4.4721 1.2348 -0.5839 H 0 0 0 0 0 0 4.1849 2.4931 -1.6974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03681929 > 13_S_18_15_6_14 > 43.9459 > 7.27835e-05 > 1 > 13_S_18_15_6_14 $$$$ ZINC03779128 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 9.1734 6.0402 -1.2851 C 0 0 0 0 0 0 8.0052 5.7005 -0.3481 C 0 0 0 0 0 0 7.3348 6.9279 0.2489 C 0 0 0 0 0 0 6.9234 8.0064 -0.5585 C 0 0 0 0 0 0 6.2516 9.0934 0.0336 C 0 0 0 0 0 0 6.1310 9.1541 1.4384 C 0 0 0 0 0 0 6.5714 8.0543 2.2129 C 0 0 0 0 0 0 6.4129 8.0043 3.7275 C 0 0 0 0 0 0 7.7490 7.8079 4.4582 C 0 0 0 0 0 0 5.2137 10.7586 2.2694 Br 0 0 0 0 0 0 5.5886 9.9888 -0.7292 N 0 0 0 0 0 0 4.4495 9.5703 -1.5532 C 0 0 0 0 0 0 3.9069 8.1949 -1.1833 C 0 0 0 0 0 0 4.1526 7.0912 -2.0254 C 0 0 0 0 0 0 3.8612 5.7873 -1.5805 C 0 0 0 0 0 0 3.3228 5.5659 -0.2955 C 0 0 0 0 0 0 3.0293 6.6778 0.5199 C 0 0 0 0 0 0 3.3033 7.9858 0.0758 C 0 0 0 0 0 0 3.0272 4.1983 0.1571 C 0 0 0 0 0 0 1.9031 3.5521 -0.4058 C 0 0 0 0 0 0 1.5531 2.2412 -0.0349 C 0 0 0 0 0 0 2.3334 1.5559 0.9103 C 0 0 0 0 0 0 3.4557 2.1896 1.4738 C 0 0 0 0 0 0 3.8211 3.5055 1.1138 C 0 0 0 0 0 0 5.0229 4.0648 1.7675 C 0 0 0 0 0 0 6.2147 4.7494 3.3470 N 0 0 0 0 0 0 6.9938 4.0886 2.4849 N 0 0 0 0 0 0 6.2581 3.6539 1.4522 N 0 0 0 0 0 0 9.6467 5.1260 -1.6451 H 0 0 0 0 0 0 8.8484 6.6018 -2.1603 H 0 0 0 0 0 0 9.9366 6.6229 -0.7686 H 0 0 0 0 0 0 8.3965 5.0695 0.4490 H 0 0 0 0 0 0 7.2536 5.1052 -0.8695 H 0 0 0 0 0 0 7.0202 7.9490 -1.6314 H 0 0 0 0 0 0 5.9604 8.9229 4.0946 H 0 0 0 0 0 0 5.7042 7.2242 3.9999 H 0 0 0 0 0 0 7.5964 7.7968 5.5379 H 0 0 0 0 0 0 8.2142 6.8581 4.1909 H 0 0 0 0 0 0 8.4527 8.6083 4.2292 H 0 0 0 0 0 0 5.3480 10.8110 -0.1871 H 0 0 0 0 0 0 4.7437 9.5806 -2.6039 H 0 0 0 0 0 0 3.6450 10.3005 -1.4507 H 0 0 0 0 0 0 4.6127 7.2302 -2.9927 H 0 0 0 0 0 0 4.0744 4.9406 -2.2176 H 0 0 0 0 0 0 2.6089 6.5154 1.5032 H 0 0 0 0 0 0 3.1068 8.8194 0.7346 H 0 0 0 0 0 0 1.2986 4.0749 -1.1322 H 0 0 0 0 0 0 0.6890 1.7640 -0.4736 H 0 0 0 0 0 0 2.0776 0.5488 1.2053 H 0 0 0 0 0 0 4.0644 1.6706 2.2007 H 0 0 0 0 0 0 7.1020 6.9780 1.5809 N 0 3 0 0 0 0 7.2283 6.1037 2.1286 H 0 0 0 0 0 0 4.9577 4.8056 2.8809 N 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 51 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 51 52 1 0 0 0 M CHG 2 51 1 53 -1 M END > ZINC03779128 > -41.4264 > 9.03163e-05 > 1 $$$$ ZINC03785954 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 0.8817 15.7369 1.6283 C 0 0 0 0 0 0 1.4971 16.6838 0.7984 C 0 0 0 0 0 0 2.4067 16.2933 -0.2098 C 0 0 0 0 0 0 2.6850 14.9018 -0.3542 C 0 0 0 0 0 0 2.0773 13.9261 0.4715 C 0 0 0 0 0 0 1.1724 14.3755 1.4605 C 0 0 0 0 0 0 2.3794 12.4583 0.3116 C 0 0 0 0 0 0 1.8175 11.6554 1.0622 O 0 0 0 0 0 0 3.2608 12.0555 -0.6511 N 0 0 0 0 0 0 3.8787 12.9493 -1.4805 C 0 0 0 0 0 0 4.6743 12.6003 -2.3549 O 0 0 0 0 0 0 3.5857 14.4190 -1.3308 C 0 0 0 0 0 0 4.2099 15.3683 -2.1700 C 0 0 0 0 0 0 3.9567 16.7412 -2.0533 C 0 0 0 0 0 0 3.0562 17.2081 -1.0759 C 0 0 0 0 0 0 2.8262 18.5299 -0.9823 N 0 0 0 0 0 0 4.7563 17.8378 -3.1252 Cl 0 0 0 0 0 0 3.5703 10.5960 -0.8162 C 0 0 0 0 0 0 4.2677 9.9640 0.4143 C 0 0 0 0 0 0 4.5869 8.4779 0.1729 C 0 0 0 0 0 0 2.7367 8.2670 -1.4348 C 0 0 0 0 0 0 2.3508 9.7457 -1.2515 C 0 0 0 0 0 0 3.6118 6.2492 -0.2676 C 0 0 0 0 0 0 2.3240 5.4173 -0.1256 C 0 0 0 0 0 0 2.5902 3.9068 -0.0985 C 0 0 0 0 0 0 1.3340 3.2649 0.0376 O 0 0 0 0 0 0 1.3013 1.8883 0.0867 C 0 0 0 0 0 0 0.0334 1.2873 0.2254 C 0 0 0 0 0 0 -0.0976 -0.1139 0.2844 C 0 0 0 0 0 0 1.0443 -0.9301 0.2047 C 0 0 0 0 0 0 2.3153 -0.3443 0.0662 C 0 0 0 0 0 0 2.4479 1.0574 0.0070 C 0 0 0 0 0 0 0.9219 -2.2757 0.2610 F 0 0 0 0 0 0 0.1889 16.0568 2.3944 H 0 0 0 0 0 0 1.2649 17.7276 0.9480 H 0 0 0 0 0 0 0.6876 13.6612 2.1122 H 0 0 0 0 0 0 4.9054 15.0415 -2.9303 H 0 0 0 0 0 0 2.0395 18.8945 -0.4679 H 0 0 0 0 0 0 3.2240 19.1450 -1.6814 H 0 0 0 0 0 0 4.2891 10.4510 -1.6242 H 0 0 0 0 0 0 3.6587 10.0453 1.3149 H 0 0 0 0 0 0 5.1925 10.5026 0.6308 H 0 0 0 0 0 0 5.0274 8.0628 1.0814 H 0 0 0 0 0 0 5.3393 8.3777 -0.6123 H 0 0 0 0 0 0 3.4238 8.1617 -2.2770 H 0 0 0 0 0 0 1.8390 7.7071 -1.6976 H 0 0 0 0 0 0 1.5349 9.8031 -0.5307 H 0 0 0 0 0 0 1.9472 10.1333 -2.1891 H 0 0 0 0 0 0 4.2832 5.9600 0.5434 H 0 0 0 0 0 0 4.1308 5.9992 -1.1952 H 0 0 0 0 0 0 1.6355 5.6200 -0.9460 H 0 0 0 0 0 0 1.8005 5.6919 0.7917 H 0 0 0 0 0 0 3.2393 3.6512 0.7409 H 0 0 0 0 0 0 3.0788 3.5930 -1.0228 H 0 0 0 0 0 0 -0.8502 1.9054 0.2875 H 0 0 0 0 0 0 -1.0722 -0.5672 0.3907 H 0 0 0 0 0 0 3.1873 -0.9788 0.0056 H 0 0 0 0 0 0 3.4415 1.4630 -0.0996 H 0 0 0 0 0 0 3.3627 7.7159 -0.1994 N 0 3 0 0 0 0 2.7039 7.8626 0.5549 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 59 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03785954 > 71.6222 > 6.05302e-05 > 1 $$$$ ZINC03786866 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 8.2983 3.0625 -6.4640 C 0 0 0 0 0 0 7.2148 3.8822 -5.9187 N 0 0 0 0 0 0 6.2072 3.1401 -5.1654 C 0 0 0 0 0 0 6.4876 3.1966 -3.6485 C 0 0 0 0 0 0 5.9583 2.1223 -1.4896 C 0 0 0 0 0 0 4.9366 1.2523 -0.7426 C 0 0 0 0 0 0 3.5523 1.9424 -0.6227 C 0 0 0 0 0 0 3.0989 2.4171 -2.0275 C 0 0 0 0 0 0 4.1764 3.2504 -2.7377 C 0 0 0 0 0 0 2.4784 1.0664 0.1123 C 0 0 0 0 0 0 1.1308 1.8059 0.1837 C 0 0 0 0 0 0 0.0299 1.4199 -0.6239 C 0 0 0 0 0 0 -1.1927 2.1175 -0.5571 C 0 0 0 0 0 0 -1.3358 3.2112 0.3138 C 0 0 0 0 0 0 -0.2540 3.6085 1.1182 C 0 0 0 0 0 0 0.9696 2.9131 1.0517 C 0 0 0 0 0 0 -2.5076 3.8833 0.3723 F 0 0 0 0 0 0 2.9096 0.6185 1.5242 C 0 0 0 0 0 0 3.6792 1.4547 2.3733 C 0 0 0 0 0 0 4.0553 1.0285 3.6625 C 0 0 0 0 0 0 3.6638 -0.2373 4.1303 C 0 0 0 0 0 0 2.8893 -1.0742 3.3096 C 0 0 0 0 0 0 2.5119 -0.6490 2.0204 C 0 0 0 0 0 0 4.0297 -0.6459 5.3662 F 0 0 0 0 0 0 2.3876 -0.0632 -0.7331 O 0 0 0 0 0 0 7.1263 5.2551 -6.1921 C 0 0 0 0 0 0 8.0163 5.9030 -6.9749 C 0 0 0 0 0 0 7.9096 7.2704 -7.2224 N 0 0 0 0 0 0 8.5954 7.7114 -7.8201 H 0 0 0 0 0 0 6.9237 8.0348 -6.7051 C 0 0 0 0 0 0 6.8928 9.2332 -6.9630 O 0 0 0 0 0 0 5.9775 7.4057 -5.8873 N 0 0 0 0 0 0 6.0599 6.1530 -5.6570 C 0 0 0 0 0 0 8.2265 3.0130 -7.5521 H 0 0 0 0 0 0 9.2702 3.4894 -6.2106 H 0 0 0 0 0 0 8.2881 2.0398 -6.0855 H 0 0 0 0 0 0 6.1905 2.1019 -5.5023 H 0 0 0 0 0 0 5.2199 3.5283 -5.4142 H 0 0 0 0 0 0 6.5799 4.2305 -3.3102 H 0 0 0 0 0 0 7.4627 2.7374 -3.4755 H 0 0 0 0 0 0 6.1826 3.0211 -0.9112 H 0 0 0 0 0 0 6.8938 1.5663 -1.5775 H 0 0 0 0 0 0 5.3313 1.0100 0.2445 H 0 0 0 0 0 0 4.8388 0.2950 -1.2572 H 0 0 0 0 0 0 3.6904 2.8525 -0.0390 H 0 0 0 0 0 0 2.8345 1.5610 -2.6504 H 0 0 0 0 0 0 2.1898 3.0155 -1.9483 H 0 0 0 0 0 0 4.3371 4.1877 -2.2008 H 0 0 0 0 0 0 3.8071 3.5222 -3.7269 H 0 0 0 0 0 0 0.1005 0.5920 -1.3135 H 0 0 0 0 0 0 -2.0279 1.8178 -1.1737 H 0 0 0 0 0 0 -0.3713 4.4480 1.7884 H 0 0 0 0 0 0 1.7788 3.2417 1.6850 H 0 0 0 0 0 0 3.9892 2.4390 2.0617 H 0 0 0 0 0 0 4.6409 1.6708 4.3043 H 0 0 0 0 0 0 2.5827 -2.0429 3.6777 H 0 0 0 0 0 0 1.9065 -1.3166 1.4268 H 0 0 0 0 0 0 1.7361 -0.6366 -0.3557 H 0 0 0 0 0 0 8.8638 5.4483 -7.4663 H 0 0 0 0 0 0 5.3162 5.6739 -5.0185 H 0 0 0 0 0 0 5.4559 2.4967 -2.8379 N 0 3 0 0 0 0 5.2523 1.6255 -3.3099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 61 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 61 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 9 61 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 25 58 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03786866 > 34.9593 > 8.49311e-05 > 1 $$$$ ZINC03802739 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.4079 5.5366 4.7423 C 0 0 0 0 0 0 -2.1143 5.1327 4.3557 C 0 0 0 0 0 0 -1.9348 4.2956 3.2256 C 0 0 0 0 0 0 -3.0961 3.9191 2.4818 C 0 0 0 0 0 0 -4.5143 5.1169 3.9851 C 0 0 0 0 0 0 -3.0808 3.1689 1.3531 N 0 0 0 0 0 0 -2.8480 1.7251 1.3616 C 0 0 0 0 0 0 -1.8652 1.2625 0.2574 C 0 0 0 0 0 0 -2.3280 3.3263 -1.0161 C 0 0 0 0 0 0 -3.3611 3.7571 0.0466 C 0 0 0 0 0 0 -1.1833 1.4069 -2.1110 C 0 0 0 0 0 0 -1.7124 1.5614 -3.5482 C 0 0 0 0 0 0 -0.7103 1.0593 -4.6037 C 0 0 0 0 0 0 -1.2293 1.2148 -5.9628 N 0 0 0 0 0 0 -1.4231 2.4638 -6.4460 C 0 0 0 0 0 0 -0.3932 3.4309 -6.4074 C 0 0 0 0 0 0 -0.6254 4.7345 -6.8877 C 0 0 0 0 0 0 -1.8853 5.0798 -7.4094 C 0 0 0 0 0 0 -2.9114 4.1192 -7.4622 C 0 0 0 0 0 0 -2.6809 2.8151 -6.9833 C 0 0 0 0 0 0 -2.1117 6.3368 -7.8518 F 0 0 0 0 0 0 -1.3976 0.0895 -6.6945 C 0 0 0 0 0 0 -2.2469 -0.9452 -6.2428 C 0 0 0 0 0 0 -2.4094 -2.1155 -7.0098 C 0 0 0 0 0 0 -1.7242 -2.2598 -8.2299 C 0 0 0 0 0 0 -0.8773 -1.2336 -8.6861 C 0 0 0 0 0 0 -0.7143 -0.0624 -7.9210 C 0 0 0 0 0 0 -1.8809 -3.3857 -8.9614 F 0 0 0 0 0 0 -0.5389 3.9169 2.7903 C 0 0 0 0 0 0 -0.2802 3.7286 1.6057 O 0 0 0 0 0 0 0.3851 3.7151 3.7278 N 0 0 0 0 0 0 -3.5506 6.1750 5.6082 H 0 0 0 0 0 0 -1.2645 5.4859 4.9234 H 0 0 0 0 0 0 -5.5394 5.3901 4.2179 H 0 0 0 0 0 0 -3.8112 1.2277 1.2350 H 0 0 0 0 0 0 -2.4762 1.4131 2.3397 H 0 0 0 0 0 0 -1.8832 0.1723 0.1988 H 0 0 0 0 0 0 -0.8438 1.5260 0.5356 H 0 0 0 0 0 0 -1.3621 3.7864 -0.7975 H 0 0 0 0 0 0 -2.6402 3.7235 -1.9825 H 0 0 0 0 0 0 -3.3687 4.8465 0.1266 H 0 0 0 0 0 0 -4.3672 3.4671 -0.2606 H 0 0 0 0 0 0 -0.2441 1.9515 -1.9905 H 0 0 0 0 0 0 -0.9430 0.3526 -1.9581 H 0 0 0 0 0 0 -2.6490 1.0142 -3.6651 H 0 0 0 0 0 0 -1.9361 2.6066 -3.7607 H 0 0 0 0 0 0 0.2367 1.5927 -4.5122 H 0 0 0 0 0 0 -0.4664 0.0112 -4.4166 H 0 0 0 0 0 0 0.5879 3.1802 -6.0335 H 0 0 0 0 0 0 0.1631 5.4727 -6.8684 H 0 0 0 0 0 0 -3.8722 4.3863 -7.8777 H 0 0 0 0 0 0 -3.4748 2.0843 -7.0368 H 0 0 0 0 0 0 -2.7885 -0.8473 -5.3160 H 0 0 0 0 0 0 -3.0612 -2.9076 -6.6724 H 0 0 0 0 0 0 -0.3549 -1.3489 -9.6246 H 0 0 0 0 0 0 -0.0601 0.7172 -8.2841 H 0 0 0 0 0 0 0.2074 3.7885 4.7187 H 0 0 0 0 0 0 1.3229 3.4811 3.4243 H 0 0 0 0 0 0 -4.3157 4.3409 2.8949 N 0 3 0 0 0 0 -5.1509 4.0650 2.3721 H 0 0 0 0 0 0 -2.1685 1.8448 -1.0810 N 0 3 0 0 0 0 -3.0562 1.4567 -1.3734 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 6 1 0 0 0 4 59 2 0 0 0 5 34 1 0 0 0 5 59 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 61 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 61 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 61 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 61 62 1 0 0 0 M CHG 2 59 1 61 1 M END > ZINC03802739 > 100.882 > 8.86045e-05 > 1 $$$$ ZINC03805690 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.2295 8.8024 -0.1776 C 0 0 0 0 0 0 0.7518 8.1625 -1.5017 C 0 0 2 0 0 0 0.2840 8.9805 -2.0538 H 0 0 0 0 0 0 -0.3217 7.0777 -1.2462 C 0 0 1 0 0 0 -1.0199 7.4152 -0.4763 H 0 0 0 0 0 0 -1.1295 6.7646 -2.5003 C 0 0 0 0 0 0 -0.9069 5.5846 -3.2521 C 0 0 0 0 0 0 -1.6451 5.3348 -4.4253 C 0 0 0 0 0 0 -2.6090 6.2644 -4.8591 C 0 0 0 0 0 0 -2.8490 7.4343 -4.1059 C 0 0 0 0 0 0 -2.1136 7.6818 -2.9304 C 0 0 0 0 0 0 -3.9403 8.3851 -4.5697 C 0 0 0 0 0 0 -4.1006 8.3666 -6.1020 C 0 0 0 0 0 0 -4.0951 6.9422 -6.6683 C 0 0 0 0 0 0 -4.7270 6.6720 -7.6819 O 0 0 0 0 0 0 -3.3477 6.0228 -6.0420 N 0 0 0 0 0 0 0.3744 5.9450 -0.7602 O 0 0 0 0 0 0 3.2125 7.5749 -1.8202 C 0 0 0 0 0 0 4.1708 6.7402 -2.6930 C 0 0 0 0 0 0 4.1550 7.1656 -4.1747 C 0 0 0 0 0 0 2.6907 7.1360 -4.6681 C 0 0 0 0 0 0 1.7595 7.9817 -3.7775 C 0 0 0 0 0 0 5.1191 6.2984 -4.9882 C 0 0 0 0 0 0 4.6772 5.3450 -5.9359 C 0 0 0 0 0 0 5.6024 4.5684 -6.6613 C 0 0 0 0 0 0 6.9954 4.7250 -6.4576 C 0 0 0 0 0 0 7.4323 5.6754 -5.5152 C 0 0 0 0 0 0 6.5096 6.4525 -4.7903 C 0 0 0 0 0 0 7.9735 4.0113 -7.1182 O 0 0 0 0 0 0 7.6557 3.0678 -8.0464 C 0 0 0 0 0 0 6.9828 3.6014 -9.0967 F 0 0 0 0 0 0 8.7903 2.5171 -8.5397 F 0 0 0 0 0 0 6.9250 2.0590 -7.5086 F 0 0 0 0 0 0 4.5702 8.5115 -4.2247 O 0 0 0 0 0 0 1.6498 8.0701 0.5129 H 0 0 0 0 0 0 1.9676 9.5880 -0.3421 H 0 0 0 0 0 0 0.3922 9.2705 0.3420 H 0 0 0 0 0 0 -0.1770 4.8499 -2.9428 H 0 0 0 0 0 0 -1.4688 4.4282 -4.9879 H 0 0 0 0 0 0 -2.3183 8.5761 -2.3580 H 0 0 0 0 0 0 -4.8784 8.0874 -4.0988 H 0 0 0 0 0 0 -3.7250 9.3993 -4.2327 H 0 0 0 0 0 0 -3.2735 8.9014 -6.5688 H 0 0 0 0 0 0 -5.0152 8.8808 -6.3998 H 0 0 0 0 0 0 -3.3189 5.1066 -6.4633 H 0 0 0 0 0 0 -0.2589 5.3556 -0.3623 H 0 0 0 0 0 0 3.5734 8.6033 -1.7604 H 0 0 0 0 0 0 3.2383 7.1639 -0.8107 H 0 0 0 0 0 0 3.9079 5.6836 -2.6163 H 0 0 0 0 0 0 5.1810 6.8218 -2.2879 H 0 0 0 0 0 0 2.3135 6.1125 -4.6681 H 0 0 0 0 0 0 2.6309 7.4867 -5.7002 H 0 0 0 0 0 0 0.7413 7.8988 -4.1587 H 0 0 0 0 0 0 2.0265 9.0378 -3.8498 H 0 0 0 0 0 0 3.6303 5.1836 -6.1382 H 0 0 0 0 0 0 5.2165 3.8550 -7.3746 H 0 0 0 0 0 0 8.4922 5.8081 -5.3483 H 0 0 0 0 0 0 6.8831 7.1714 -4.0744 H 0 0 0 0 0 0 4.9968 8.6561 -5.0622 H 0 0 0 0 0 0 1.8215 7.5534 -2.3525 N 0 3 0 0 0 0 1.5396 6.5784 -2.3004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 60 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 60 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03805690 > 2_R_60_4_1_3 > 4_R_17_2_6_5 > 18.5701 > 7.3203e-05 > 1 > 2_R_60_4_1_3 > 4_R_17_2_6_5 $$$$ ZINC03809763 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 12.0196 -8.9958 -2.4678 C 0 0 0 0 0 0 12.8547 -9.4295 -3.5176 C 0 0 0 0 0 0 14.2234 -9.6561 -3.2880 C 0 0 0 0 0 0 14.7601 -9.4482 -2.0057 C 0 0 0 0 0 0 13.9282 -9.0147 -0.9542 C 0 0 0 0 0 0 12.5481 -8.7847 -1.1689 C 0 0 0 0 0 0 11.7138 -8.3213 -0.0192 C 0 0 0 0 0 0 12.1831 -8.0595 1.0863 O 0 0 0 0 0 0 10.1987 -8.1198 -0.2283 C 0 0 0 0 0 0 9.4074 -8.2964 1.0878 C 0 0 0 0 0 0 7.9100 -8.0115 0.8936 C 0 0 0 0 0 0 8.4015 -6.4520 -0.9418 C 0 0 0 0 0 0 9.9115 -6.7166 -0.8013 C 0 0 0 0 0 0 6.2448 -6.2907 0.2908 C 0 0 0 0 0 0 5.9839 -4.7707 0.2337 C 0 0 0 0 0 0 4.4780 -4.4701 0.2524 C 0 0 0 0 0 0 4.1909 -3.0353 0.2026 N 0 0 0 0 0 0 2.9326 -2.5230 0.1793 C 0 0 0 0 0 0 1.5421 -3.4512 0.1941 S 0 0 0 0 0 0 3.0082 -1.1674 0.1139 N 0 0 0 0 0 0 1.9496 -0.2179 0.1318 C 0 0 0 0 0 0 0.9544 -0.2175 1.1361 C 0 0 0 0 0 0 -0.0406 0.7785 1.1477 C 0 0 0 0 0 0 -0.0414 1.7935 0.1733 C 0 0 0 0 0 0 0.9555 1.7990 -0.8364 C 0 0 0 0 0 0 1.9547 0.8068 -0.8378 C 0 0 0 0 0 0 0.9770 2.7653 -1.8160 O 0 0 0 0 0 0 -0.2419 3.4891 -1.9522 C 0 0 0 0 0 0 -0.7428 3.9171 -0.5638 C 0 0 0 0 0 0 -1.0174 2.7618 0.2212 O 0 0 0 0 0 0 15.0192 -10.0707 -4.2995 F 0 0 0 0 0 0 10.9789 -8.8319 -2.6960 H 0 0 0 0 0 0 12.4533 -9.5917 -4.5076 H 0 0 0 0 0 0 15.8125 -9.6228 -1.8327 H 0 0 0 0 0 0 14.3635 -8.8614 0.0244 H 0 0 0 0 0 0 9.8471 -8.8816 -0.9233 H 0 0 0 0 0 0 9.8010 -7.6381 1.8655 H 0 0 0 0 0 0 9.5426 -9.3127 1.4641 H 0 0 0 0 0 0 7.4037 -8.1222 1.8547 H 0 0 0 0 0 0 7.4700 -8.7518 0.2221 H 0 0 0 0 0 0 7.9768 -7.1177 -1.6962 H 0 0 0 0 0 0 8.2606 -5.4362 -1.3120 H 0 0 0 0 0 0 10.3623 -5.9557 -0.1600 H 0 0 0 0 0 0 10.3918 -6.6024 -1.7751 H 0 0 0 0 0 0 5.7438 -6.6783 1.1805 H 0 0 0 0 0 0 5.7763 -6.7915 -0.5592 H 0 0 0 0 0 0 6.4139 -4.3355 -0.6688 H 0 0 0 0 0 0 6.4590 -4.2776 1.0836 H 0 0 0 0 0 0 4.0250 -4.8870 1.1546 H 0 0 0 0 0 0 3.9949 -4.9570 -0.5977 H 0 0 0 0 0 0 4.9651 -2.3911 0.2137 H 0 0 0 0 0 0 3.9112 -0.7656 -0.0725 H 0 0 0 0 0 0 0.9434 -0.9783 1.9032 H 0 0 0 0 0 0 -0.8026 0.7716 1.9130 H 0 0 0 0 0 0 2.7112 0.8337 -1.6074 H 0 0 0 0 0 0 -0.0662 4.3634 -2.5791 H 0 0 0 0 0 0 -0.9853 2.8720 -2.4591 H 0 0 0 0 0 0 -0.0028 4.5402 -0.0595 H 0 0 0 0 0 0 -1.6548 4.5074 -0.6539 H 0 0 0 0 0 0 7.6904 -6.6415 0.3541 N 0 3 0 0 0 0 8.1112 -6.0111 1.0242 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 60 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 60 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 60 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03809763 > 71.5379 > 0.000124209 > 1 $$$$ ZINC03810886 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.5605 4.5139 2.3953 C 0 0 0 0 0 0 -2.1918 4.0189 0.9921 C 0 0 0 0 0 0 -0.8900 3.2038 0.9802 C 0 0 0 0 0 0 -0.5188 2.7022 -0.4231 C 0 0 0 0 0 0 0.7409 1.8927 -0.4287 C 0 0 0 0 0 0 1.9403 2.4529 -0.5444 N 0 0 0 0 0 0 2.8306 1.3930 -0.4966 C 0 0 0 0 0 0 2.1407 0.2244 -0.3220 C 0 0 0 0 0 0 0.7773 0.5488 -0.2737 N 0 0 0 0 0 0 -0.3733 -0.3358 -0.0855 C 0 0 0 0 0 0 -1.0692 -0.6662 -1.3988 C 0 0 0 0 0 0 -2.4269 -0.3342 -1.5870 C 0 0 0 0 0 0 -3.0689 -0.6359 -2.8033 C 0 0 0 0 0 0 -2.3701 -1.2733 -3.8510 C 0 0 0 0 0 0 -1.0202 -1.6269 -3.6455 C 0 0 0 0 0 0 -0.3727 -1.3225 -2.4340 C 0 0 0 0 0 0 -3.0490 -1.5612 -5.1250 C 0 0 0 0 0 0 -4.1178 -2.4865 -5.1142 C 0 0 0 0 0 0 -4.8179 -2.8080 -6.2927 C 0 0 0 0 0 0 -4.4600 -2.2024 -7.5099 C 0 0 0 0 0 0 -3.4017 -1.2756 -7.5414 C 0 0 0 0 0 0 -2.6959 -0.9542 -6.3628 C 0 0 0 0 0 0 -1.3794 0.2754 -6.5202 S 0 0 0 0 0 0 -0.0849 -0.3924 -6.3338 O 0 0 0 0 0 0 -1.6401 1.0838 -7.7191 O 0 0 0 0 0 0 -1.5971 1.3219 -5.1924 N 0 0 0 0 0 0 2.7371 -1.1076 -0.2100 C 0 0 0 0 0 0 2.0859 -2.1500 -0.1766 O 0 0 0 0 0 0 4.2656 -1.1731 -0.0850 C 0 0 0 0 0 0 4.9989 -0.1755 -1.0082 C 0 0 0 0 0 0 4.5600 1.5497 -0.6401 S 0 0 0 0 0 0 -2.7057 3.6816 3.0846 H 0 0 0 0 0 0 -1.7797 5.1557 2.8052 H 0 0 0 0 0 0 -3.4850 5.0917 2.3741 H 0 0 0 0 0 0 -2.0928 4.8760 0.3243 H 0 0 0 0 0 0 -3.0097 3.4142 0.5982 H 0 0 0 0 0 0 -0.9849 2.3555 1.6585 H 0 0 0 0 0 0 -0.0714 3.8137 1.3664 H 0 0 0 0 0 0 -0.3725 3.5545 -1.0881 H 0 0 0 0 0 0 -1.3330 2.1258 -0.8574 H 0 0 0 0 0 0 -0.0804 -1.2538 0.4195 H 0 0 0 0 0 0 -1.0727 0.1480 0.5963 H 0 0 0 0 0 0 -2.9845 0.1541 -0.8003 H 0 0 0 0 0 0 -4.1089 -0.3713 -2.9335 H 0 0 0 0 0 0 -0.4656 -2.1285 -4.4270 H 0 0 0 0 0 0 0.6636 -1.5995 -2.3077 H 0 0 0 0 0 0 -4.4007 -2.9635 -4.1863 H 0 0 0 0 0 0 -5.6289 -3.5223 -6.2622 H 0 0 0 0 0 0 -4.9940 -2.4466 -8.4175 H 0 0 0 0 0 0 -3.1236 -0.8055 -8.4741 H 0 0 0 0 0 0 -1.4717 0.8053 -4.3222 H 0 0 0 0 0 0 -2.4883 1.8046 -5.2643 H 0 0 0 0 0 0 4.5853 -2.1897 -0.3141 H 0 0 0 0 0 0 4.5335 -0.9862 0.9547 H 0 0 0 0 0 0 4.7512 -0.3805 -2.0507 H 0 0 0 0 0 0 6.0783 -0.2907 -0.9113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 2 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 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03810886 > -6.88377 > 7.14951e-05 > 1 $$$$ ZINC03810886 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.8160 4.4471 0.8908 C 0 0 0 0 0 0 -2.2426 3.7059 -0.3222 C 0 0 0 0 0 0 -0.9383 2.9643 0.0041 C 0 0 0 0 0 0 -0.3758 2.2218 -1.2163 C 0 0 0 0 0 0 0.8901 1.4663 -0.9296 C 0 0 0 0 0 0 3.0548 1.0200 -0.8767 C 0 0 0 0 0 0 2.4050 -0.0350 -0.3026 C 0 0 0 0 0 0 1.0521 0.2531 -0.3409 N 0 0 0 0 0 0 -0.0920 -0.5787 0.1148 C 0 0 0 0 0 0 -0.9202 -1.0332 -1.0721 C 0 0 0 0 0 0 -2.3101 -0.7939 -1.1016 C 0 0 0 0 0 0 -3.0262 -0.9733 -2.3002 C 0 0 0 0 0 0 -2.3558 -1.3791 -3.4733 C 0 0 0 0 0 0 -1.0027 -1.7638 -3.3946 C 0 0 0 0 0 0 -0.2855 -1.5939 -2.1989 C 0 0 0 0 0 0 -3.0159 -1.3166 -4.7809 C 0 0 0 0 0 0 -3.7149 -2.4424 -5.2671 C 0 0 0 0 0 0 -4.3423 -2.4108 -6.5277 C 0 0 0 0 0 0 -4.2763 -1.2493 -7.3196 C 0 0 0 0 0 0 -3.5836 -0.1178 -6.8478 C 0 0 0 0 0 0 -2.9537 -0.1464 -5.5860 C 0 0 0 0 0 0 -2.1145 1.3624 -5.0250 S 0 0 0 0 0 0 -0.7912 1.0541 -4.4610 O 0 0 0 0 0 0 -2.2550 2.3989 -6.0548 O 0 0 0 0 0 0 -3.0796 1.8766 -3.7200 N 0 0 0 0 0 0 3.0606 -1.2770 0.2072 C 0 0 0 0 0 0 2.4672 -2.3122 0.4884 O 0 0 0 0 0 0 4.5770 -1.2197 0.4117 C 0 0 0 0 0 0 5.3120 -0.6145 -0.7955 C 0 0 0 0 0 0 4.8011 1.1042 -1.0796 S 0 0 0 0 0 0 -3.0436 3.7608 1.7072 H 0 0 0 0 0 0 -2.1183 5.1962 1.2667 H 0 0 0 0 0 0 -3.7405 4.9633 0.6288 H 0 0 0 0 0 0 -2.0720 4.4195 -1.1301 H 0 0 0 0 0 0 -2.9866 2.9994 -0.6935 H 0 0 0 0 0 0 -1.1225 2.2622 0.8169 H 0 0 0 0 0 0 -0.1987 3.6757 0.3741 H 0 0 0 0 0 0 -0.1565 2.9263 -2.0201 H 0 0 0 0 0 0 -1.1007 1.5271 -1.6313 H 0 0 0 0 0 0 0.2426 -1.4434 0.6826 H 0 0 0 0 0 0 -0.6960 0.0154 0.8006 H 0 0 0 0 0 0 -2.8185 -0.4019 -0.2317 H 0 0 0 0 0 0 -4.0792 -0.7302 -2.3350 H 0 0 0 0 0 0 -0.4877 -2.1056 -4.2814 H 0 0 0 0 0 0 0.7700 -1.8198 -2.1805 H 0 0 0 0 0 0 -3.7670 -3.3418 -4.6694 H 0 0 0 0 0 0 -4.8729 -3.2810 -6.8894 H 0 0 0 0 0 0 -4.7567 -1.2259 -8.2881 H 0 0 0 0 0 0 -3.5353 0.7750 -7.4549 H 0 0 0 0 0 0 -3.1461 1.1248 -3.0372 H 0 0 0 0 0 0 -3.9870 2.1804 -4.0694 H 0 0 0 0 0 0 4.9320 -2.2358 0.5907 H 0 0 0 0 0 0 4.7899 -0.6537 1.3188 H 0 0 0 0 0 0 5.1137 -1.2017 -1.6946 H 0 0 0 0 0 0 6.3915 -0.6420 -0.6383 H 0 0 0 0 0 0 2.1098 1.9279 -1.2441 N 0 3 0 0 0 0 2.2909 2.8042 -1.7186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 8 1 0 0 0 5 56 2 0 0 0 6 30 1 0 0 0 6 7 2 0 0 0 6 56 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03810886 > 17.4185 > 6.5498e-05 > 1 $$$$ ZINC03810886 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.3828 5.7080 -4.7356 C 0 0 0 0 0 0 2.8349 4.2677 -4.4700 C 0 0 0 0 0 0 2.7432 3.8891 -2.9846 C 0 0 0 0 0 0 3.1958 2.4459 -2.7170 C 0 0 0 0 0 0 3.0940 2.0655 -1.2694 C 0 0 0 0 0 0 3.7029 1.5981 0.8089 C 0 0 0 0 0 0 2.3500 1.4716 0.7384 C 0 0 0 0 0 0 1.9879 1.7183 -0.5746 N 0 0 0 0 0 0 0.6565 1.5261 -1.1936 C 0 0 0 0 0 0 0.3356 0.0424 -1.1668 C 0 0 0 0 0 0 1.2196 -0.8861 -1.7568 C 0 0 0 0 0 0 1.0724 -2.2605 -1.4969 C 0 0 0 0 0 0 0.0466 -2.7186 -0.6447 C 0 0 0 0 0 0 -0.9086 -1.7989 -0.1666 C 0 0 0 0 0 0 -0.7711 -0.4254 -0.4314 C 0 0 0 0 0 0 -0.0046 -4.1169 -0.2052 C 0 0 0 0 0 0 -1.0430 -4.9433 -0.6895 C 0 0 0 0 0 0 -1.1515 -6.2866 -0.2824 C 0 0 0 0 0 0 -0.2202 -6.8235 0.6241 C 0 0 0 0 0 0 0.8184 -6.0133 1.1199 C 0 0 0 0 0 0 0.9320 -4.6661 0.7137 C 0 0 0 0 0 0 2.3200 -3.7234 1.4084 S 0 0 0 0 0 0 2.0402 -2.2799 1.4790 O 0 0 0 0 0 0 2.8265 -4.4221 2.5957 O 0 0 0 0 0 0 3.5307 -3.9216 0.2293 N 0 0 0 0 0 0 1.4588 1.0876 1.8724 C 0 0 0 0 0 0 0.2461 1.2773 1.8414 O 0 0 0 0 0 0 2.0933 0.5309 3.0804 C 0 0 0 0 0 0 3.4198 0.5598 3.3215 C 0 0 0 0 0 0 4.6460 1.2787 2.2592 S 0 0 0 0 0 0 2.4563 5.9489 -5.7970 H 0 0 0 0 0 0 1.3452 5.8620 -4.4367 H 0 0 0 0 0 0 2.9980 6.4269 -4.1933 H 0 0 0 0 0 0 3.8597 4.1455 -4.8240 H 0 0 0 0 0 0 2.2219 3.5881 -5.0645 H 0 0 0 0 0 0 1.7153 4.0236 -2.6445 H 0 0 0 0 0 0 3.3511 4.5794 -2.3979 H 0 0 0 0 0 0 4.2349 2.3097 -3.0196 H 0 0 0 0 0 0 2.6079 1.7299 -3.2928 H 0 0 0 0 0 0 0.6372 1.8944 -2.2184 H 0 0 0 0 0 0 -0.0785 2.1057 -0.6325 H 0 0 0 0 0 0 2.0582 -0.5513 -2.3473 H 0 0 0 0 0 0 1.7942 -2.9605 -1.8931 H 0 0 0 0 0 0 -1.7150 -2.1387 0.4680 H 0 0 0 0 0 0 -1.4673 0.2698 0.0170 H 0 0 0 0 0 0 -1.7677 -4.5402 -1.3833 H 0 0 0 0 0 0 -1.9530 -6.9042 -0.6639 H 0 0 0 0 0 0 -0.3046 -7.8539 0.9408 H 0 0 0 0 0 0 1.5301 -6.4264 1.8200 H 0 0 0 0 0 0 3.7648 -4.9118 0.1769 H 0 0 0 0 0 0 4.3507 -3.4007 0.5264 H 0 0 0 0 0 0 1.4268 0.0766 3.8001 H 0 0 0 0 0 0 3.8007 0.1284 4.2374 H 0 0 0 0 0 0 4.1353 1.9931 -0.4235 N 0 3 0 0 0 0 5.0990 2.1851 -0.6660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 8 1 0 0 0 5 54 2 0 0 0 6 30 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03810886 > 12.9429 > 8.87754e-05 > 1 $$$$ ZINC03816288 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 8.2475 -13.6221 2.1012 C 0 0 0 0 0 0 6.3376 -12.5195 0.9886 C 0 0 0 0 0 0 5.9306 -11.5103 -0.1005 C 0 0 0 0 0 0 6.5739 -10.2109 0.0989 N 0 0 0 0 0 0 8.0223 -10.2513 0.3110 C 0 0 0 0 0 0 8.4075 -11.2571 1.4081 C 0 0 0 0 0 0 5.9035 -9.0425 -0.0600 C 0 0 0 0 0 0 6.1996 -7.9268 0.7545 C 0 0 0 0 0 0 5.5078 -6.7132 0.5881 C 0 0 0 0 0 0 4.5109 -6.5889 -0.4009 C 0 0 0 0 0 0 4.2019 -7.7010 -1.2080 C 0 0 0 0 0 0 4.8922 -8.9165 -1.0397 C 0 0 0 0 0 0 3.8358 -5.4401 -0.5781 N 0 0 0 0 0 0 4.1716 -4.0960 -0.4642 C 0 0 0 0 0 0 5.3461 -3.6226 -0.0452 N 0 0 0 0 0 0 5.3954 -2.2283 -0.0431 C 0 0 0 0 0 0 4.2132 -1.6457 -0.4435 C 0 0 0 0 0 0 3.0205 -2.8455 -0.8900 S 0 0 0 0 0 0 3.8507 -0.2363 -0.5976 C 0 0 0 0 0 0 4.6346 0.5493 -1.1309 O 0 0 0 0 0 0 2.5200 0.2082 -0.0943 C 0 0 0 0 0 0 1.9208 -0.3784 1.0458 C 0 0 0 0 0 0 0.6695 0.0758 1.5061 C 0 0 0 0 0 0 0.0076 1.1256 0.8431 C 0 0 0 0 0 0 0.5977 1.7138 -0.3055 C 0 0 0 0 0 0 1.8537 1.2644 -0.7542 C 0 0 0 0 0 0 -0.0287 2.7284 -0.9918 O 0 0 0 0 0 0 -1.4113 2.8799 -0.6888 C 0 0 0 0 0 0 -1.6133 2.8301 0.8338 C 0 0 0 0 0 0 -1.2062 1.5577 1.3256 O 0 0 0 0 0 0 6.5737 -1.5942 0.3607 N 0 0 0 0 0 0 7.8552 -14.6034 1.8289 H 0 0 0 0 0 0 9.3356 -13.7007 2.1282 H 0 0 0 0 0 0 7.9011 -13.3884 3.1097 H 0 0 0 0 0 0 5.8920 -12.2261 1.9415 H 0 0 0 0 0 0 5.9333 -13.5030 0.7427 H 0 0 0 0 0 0 4.8437 -11.4055 -0.0897 H 0 0 0 0 0 0 6.1942 -11.8855 -1.0911 H 0 0 0 0 0 0 8.4950 -10.5279 -0.6332 H 0 0 0 0 0 0 8.4253 -9.2673 0.5551 H 0 0 0 0 0 0 8.0634 -10.8928 2.3783 H 0 0 0 0 0 0 9.4948 -11.3322 1.4668 H 0 0 0 0 0 0 6.9458 -7.9812 1.5315 H 0 0 0 0 0 0 5.7488 -5.8785 1.2303 H 0 0 0 0 0 0 3.4430 -7.6296 -1.9735 H 0 0 0 0 0 0 4.6439 -9.7389 -1.6929 H 0 0 0 0 0 0 2.9486 -5.5580 -1.0435 H 0 0 0 0 0 0 2.4204 -1.1720 1.5829 H 0 0 0 0 0 0 0.2181 -0.3704 2.3801 H 0 0 0 0 0 0 2.3019 1.7319 -1.6199 H 0 0 0 0 0 0 -1.7575 3.8337 -1.0872 H 0 0 0 0 0 0 -1.9867 2.0953 -1.1821 H 0 0 0 0 0 0 -1.0425 3.6184 1.3268 H 0 0 0 0 0 0 -2.6628 2.9864 1.0836 H 0 0 0 0 0 0 6.7105 -0.6134 0.1504 H 0 0 0 0 0 0 7.4137 -2.1429 0.4673 H 0 0 0 0 0 0 7.8137 -12.5891 1.1318 N 0 3 0 0 0 0 8.1631 -12.8591 0.2232 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 57 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 6 57 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03816288 > 39.964 > 8.96449e-05 > 1 $$$$ ZINC03816289 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -19.0756 3.1432 7.6938 C 0 0 0 0 0 0 -18.1387 2.1576 8.4141 C 0 0 0 0 0 0 -18.8823 0.8715 8.8274 C 0 0 0 0 0 0 -15.7713 1.3798 8.4151 C 0 0 0 0 0 0 -14.4582 1.4954 7.6268 C 0 0 0 0 0 0 -14.5330 1.2330 6.1762 N 0 0 0 0 0 0 -15.8449 1.1553 5.5049 C 0 0 0 0 0 0 -17.0765 1.0549 6.4171 C 0 0 0 0 0 0 -13.3830 1.2162 5.4303 C 0 0 0 0 0 0 -13.4143 1.0377 4.0217 C 0 0 0 0 0 0 -12.2337 1.0327 3.2548 C 0 0 0 0 0 0 -10.9829 1.2150 3.8701 C 0 0 0 0 0 0 -10.9293 1.3863 5.2657 C 0 0 0 0 0 0 -12.1090 1.3899 6.0316 C 0 0 0 0 0 0 -9.8684 1.2045 3.1192 N 0 0 0 0 0 0 -8.6553 1.8795 3.1868 C 0 0 0 0 0 0 -8.3010 2.7421 4.1407 N 0 0 0 0 0 0 -7.0233 3.2670 3.9443 C 0 0 0 0 0 0 -6.3972 2.7603 2.8269 C 0 0 0 0 0 0 -7.4297 1.6476 1.9564 S 0 0 0 0 0 0 -5.0793 3.0500 2.2604 C 0 0 0 0 0 0 -4.6894 4.2147 2.1688 O 0 0 0 0 0 0 -4.2377 1.9074 1.8033 C 0 0 0 0 0 0 -3.3195 2.1022 0.7487 C 0 0 0 0 0 0 -2.5075 1.0401 0.3091 C 0 0 0 0 0 0 -2.5995 -0.2229 0.9242 C 0 0 0 0 0 0 -3.5034 -0.4325 1.9945 C 0 0 0 0 0 0 -4.3094 0.6391 2.4253 C 0 0 0 0 0 0 -3.6565 -1.6288 2.6592 O 0 0 0 0 0 0 -2.8239 -2.7157 2.2809 C 0 0 0 0 0 0 -6.5260 4.1958 4.8629 N 0 0 0 0 0 0 -19.9090 3.4236 8.3406 H 0 0 0 0 0 0 -18.5621 4.0671 7.4235 H 0 0 0 0 0 0 -19.5113 2.7233 6.7868 H 0 0 0 0 0 0 -17.8302 2.6618 9.3323 H 0 0 0 0 0 0 -18.2424 0.1852 9.3828 H 0 0 0 0 0 0 -19.7251 1.1090 9.4789 H 0 0 0 0 0 0 -19.2905 0.3331 7.9712 H 0 0 0 0 0 0 -15.9504 0.3362 8.6806 H 0 0 0 0 0 0 -15.6682 1.9232 9.3559 H 0 0 0 0 0 0 -13.7391 0.8144 8.0865 H 0 0 0 0 0 0 -14.0556 2.5020 7.7586 H 0 0 0 0 0 0 -15.9442 2.0398 4.8722 H 0 0 0 0 0 0 -15.8646 0.2936 4.8348 H 0 0 0 0 0 0 -17.2266 0.0145 6.7116 H 0 0 0 0 0 0 -17.9611 1.3433 5.8490 H 0 0 0 0 0 0 -14.3345 0.9037 3.4773 H 0 0 0 0 0 0 -12.3024 0.8981 2.1851 H 0 0 0 0 0 0 -9.9790 1.5170 5.7631 H 0 0 0 0 0 0 -11.9821 1.5358 7.0916 H 0 0 0 0 0 0 -9.9697 0.7148 2.2431 H 0 0 0 0 0 0 -3.2362 3.0704 0.2732 H 0 0 0 0 0 0 -1.8091 1.1952 -0.5008 H 0 0 0 0 0 0 -1.9606 -1.0125 0.5595 H 0 0 0 0 0 0 -4.9844 0.4736 3.2527 H 0 0 0 0 0 0 -2.9977 -3.0090 1.2447 H 0 0 0 0 0 0 -3.0494 -3.5774 2.9090 H 0 0 0 0 0 0 -1.7684 -2.4761 2.4172 H 0 0 0 0 0 0 -5.7093 4.7470 4.6312 H 0 0 0 0 0 0 -7.1478 4.5917 5.5517 H 0 0 0 0 0 0 -16.9025 1.8966 7.6193 N 0 3 0 0 0 0 -16.5784 2.7901 7.2748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 61 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 61 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 8 61 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03816289 > 40.823 > 5.29783e-05 > 1 $$$$ ZINC03817139 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -2.8250 10.8192 12.2983 C 0 0 0 0 0 0 -2.3036 11.1602 11.0366 C 0 0 0 0 0 0 -2.2819 10.2039 10.0021 C 0 0 0 0 0 0 -2.7719 8.8946 10.2107 C 0 0 0 0 0 0 -3.2997 8.5715 11.4818 C 0 0 0 0 0 0 -3.3259 9.5232 12.5205 C 0 0 0 0 0 0 -2.7551 7.8891 9.1295 C 0 0 0 0 0 0 -1.5803 7.5491 8.4061 C 0 0 0 0 0 0 -1.6523 6.5875 7.3809 C 0 0 0 0 0 0 -2.8883 5.9789 7.0875 C 0 0 0 0 0 0 -3.9772 6.4024 7.8878 C 0 0 0 0 0 0 -3.9613 7.3197 8.8869 N 0 0 0 0 0 0 -5.0468 5.6739 7.4128 N 0 0 0 0 0 0 -5.9914 5.7302 7.7660 H 0 0 0 0 0 0 -4.7288 4.8368 6.3901 N 0 0 0 0 0 0 -3.4411 5.0016 6.1930 C 0 0 0 0 0 0 -2.6522 4.3484 5.2130 N 0 0 0 0 0 0 -2.9852 3.3012 4.4397 C 0 0 0 0 0 0 -4.0051 2.6257 4.5490 O 0 0 0 0 0 0 -1.9368 2.9000 3.4403 C 0 0 0 0 0 0 -1.7134 1.5310 3.1812 C 0 0 0 0 0 0 -0.7701 1.1280 2.2179 C 0 0 0 0 0 0 -0.0505 2.0959 1.4861 C 0 0 0 0 0 0 -0.2670 3.4677 1.7415 C 0 0 0 0 0 0 -1.2080 3.8678 2.7113 C 0 0 0 0 0 0 0.9220 1.6566 0.4085 C 0 0 0 0 0 0 -0.5546 2.3688 -1.4843 C 0 0 0 0 0 0 -0.6920 1.9336 -2.9408 C 0 0 0 0 0 0 0.6253 1.2103 -3.2102 C 0 0 0 0 0 0 1.0229 0.6034 -1.8567 C 0 0 0 0 0 0 0.2201 8.3727 8.8171 Br 0 0 0 0 0 0 -2.8436 11.5512 13.0933 H 0 0 0 0 0 0 -1.9205 12.1553 10.8618 H 0 0 0 0 0 0 -1.8816 10.4768 9.0367 H 0 0 0 0 0 0 -3.6919 7.5800 11.6561 H 0 0 0 0 0 0 -3.7322 9.2590 13.4863 H 0 0 0 0 0 0 -0.7612 6.3203 6.8360 H 0 0 0 0 0 0 -1.7234 4.7043 5.0746 H 0 0 0 0 0 0 -2.2782 0.7868 3.7291 H 0 0 0 0 0 0 -0.6187 0.0704 2.0513 H 0 0 0 0 0 0 0.2739 4.2268 1.1931 H 0 0 0 0 0 0 -1.3846 4.9224 2.8738 H 0 0 0 0 0 0 1.4919 0.8038 0.7823 H 0 0 0 0 0 0 1.6440 2.4484 0.1990 H 0 0 0 0 0 0 -1.5212 2.5495 -1.0096 H 0 0 0 0 0 0 0.0186 3.2970 -1.4351 H 0 0 0 0 0 0 -0.8631 2.7710 -3.6200 H 0 0 0 0 0 0 -1.5299 1.2426 -3.0519 H 0 0 0 0 0 0 1.3809 1.9312 -3.5291 H 0 0 0 0 0 0 0.5389 0.4621 -4.0004 H 0 0 0 0 0 0 2.0924 0.7364 -1.6803 H 0 0 0 0 0 0 0.8212 -0.4691 -1.8360 H 0 0 0 0 0 0 0.1924 1.2731 -0.8245 N 0 3 0 0 0 0 -0.5059 0.5999 -0.5384 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 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 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03817139 > 41.507 > 7.84578e-05 > 1 $$$$ ZINC03817139 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -2.8424 11.2648 11.3747 C 0 0 0 0 0 0 -2.9403 11.4470 9.9830 C 0 0 0 0 0 0 -2.9000 10.3322 9.1223 C 0 0 0 0 0 0 -2.7541 9.0223 9.6337 C 0 0 0 0 0 0 -2.6669 8.8571 11.0352 C 0 0 0 0 0 0 -2.7082 9.9673 11.9016 C 0 0 0 0 0 0 -2.7115 7.8473 8.7398 C 0 0 0 0 0 0 -1.8500 7.7469 7.6155 C 0 0 0 0 0 0 -1.9038 6.5823 6.8312 C 0 0 0 0 0 0 -2.8078 5.5801 7.2106 C 0 0 0 0 0 0 -3.6188 5.7413 8.3298 C 0 0 0 0 0 0 -3.5672 6.8541 9.0792 N 0 0 0 0 0 0 -4.4019 4.6511 8.5023 N 0 0 0 0 0 0 -4.5179 2.8844 7.3515 H 0 0 0 0 0 0 -4.0781 3.7917 7.4755 N 0 0 0 0 0 0 -3.1020 4.3405 6.6710 C 0 0 0 0 0 0 -2.5411 3.7764 5.5697 N 0 0 0 0 0 0 -2.8205 2.5690 5.0508 C 0 0 0 0 0 0 -3.7037 1.8258 5.4763 O 0 0 0 0 0 0 -2.0367 2.1916 3.8230 C 0 0 0 0 0 0 -2.6318 1.3606 2.8490 C 0 0 0 0 0 0 -1.9079 0.9503 1.7136 C 0 0 0 0 0 0 -0.5714 1.3662 1.5385 C 0 0 0 0 0 0 0.0339 2.1910 2.5114 C 0 0 0 0 0 0 -0.6920 2.5962 3.6499 C 0 0 0 0 0 0 0.2079 0.9138 0.3169 C 0 0 0 0 0 0 0.1704 3.1526 -0.8006 C 0 0 0 0 0 0 0.2697 3.6127 -2.2526 C 0 0 0 0 0 0 0.8735 2.4007 -2.9576 C 0 0 0 0 0 0 0.3645 1.1901 -2.1614 C 0 0 0 0 0 0 -0.5217 9.1886 7.1155 Br 0 0 0 0 0 0 -2.8759 12.1179 12.0373 H 0 0 0 0 0 0 -3.0492 12.4418 9.5755 H 0 0 0 0 0 0 -2.9830 10.4860 8.0565 H 0 0 0 0 0 0 -2.5739 7.8625 11.4479 H 0 0 0 0 0 0 -2.6416 9.8215 12.9702 H 0 0 0 0 0 0 -1.2625 6.4679 5.9712 H 0 0 0 0 0 0 -1.8375 4.3107 5.0906 H 0 0 0 0 0 0 -3.6507 1.0208 2.9870 H 0 0 0 0 0 0 -2.3905 0.2975 0.9992 H 0 0 0 0 0 0 1.0651 2.5013 2.4110 H 0 0 0 0 0 0 -0.1952 3.1951 4.4007 H 0 0 0 0 0 0 -0.0123 -0.1407 0.1387 H 0 0 0 0 0 0 1.2816 0.9798 0.5041 H 0 0 0 0 0 0 -0.5725 3.7168 -0.2335 H 0 0 0 0 0 0 1.1367 3.2882 -0.3103 H 0 0 0 0 0 0 0.8712 4.5159 -2.3721 H 0 0 0 0 0 0 -0.7242 3.8233 -2.6524 H 0 0 0 0 0 0 1.9629 2.4489 -2.9020 H 0 0 0 0 0 0 0.6062 2.3542 -4.0151 H 0 0 0 0 0 0 1.1690 0.4659 -2.0166 H 0 0 0 0 0 0 -0.4383 0.6804 -2.6972 H 0 0 0 0 0 0 -0.1643 1.7120 -0.8758 N 0 3 0 0 0 0 -1.1720 1.6642 -0.9431 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 16 2 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03817139 > 51.1098 > 9.44673e-05 > 1 $$$$ ZINC03818954 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.4850 1.2014 11.5749 C 0 0 0 0 0 0 -1.2470 0.0658 11.2398 C 0 0 0 0 0 0 -1.5704 -0.1939 9.8934 C 0 0 0 0 0 0 -1.1377 0.6828 8.8758 C 0 0 0 0 0 0 -0.3682 1.8166 9.2167 C 0 0 0 0 0 0 -0.0452 2.0764 10.5632 C 0 0 0 0 0 0 -1.4791 0.3800 7.4274 C 0 0 0 0 0 0 -1.3781 1.5279 6.5925 O 0 0 0 0 0 0 -1.7045 1.4042 5.2612 C 0 0 0 0 0 0 -1.7683 2.5975 4.5117 C 0 0 0 0 0 0 -2.0916 2.5715 3.1409 C 0 0 0 0 0 0 -2.3402 1.3391 2.5106 C 0 0 0 0 0 0 -2.2789 0.1374 3.2407 C 0 0 0 0 0 0 -1.9673 0.1687 4.6152 C 0 0 0 0 0 0 -2.6968 1.3032 0.7564 S 0 0 0 0 0 0 -3.6863 2.3386 0.4361 O 0 0 0 0 0 0 -2.8487 -0.0896 0.3090 O 0 0 0 0 0 0 -1.2320 1.8639 0.0554 N 0 0 0 0 0 0 -0.0027 1.3617 0.2424 C 0 0 0 0 0 0 0.2800 0.0069 -0.0227 C 0 0 0 0 0 0 1.5788 -0.5156 0.1664 C 0 0 0 0 0 0 2.6102 0.3352 0.6357 C 0 0 0 0 0 0 2.3195 1.6938 0.8972 C 0 0 0 0 0 0 1.0245 2.2058 0.6987 C 0 0 0 0 0 0 0.6372 4.1477 1.0954 Br 0 0 0 0 0 0 4.0301 -0.1605 0.8598 C 0 0 0 0 0 0 4.1318 -1.2995 1.8893 C 0 0 0 0 0 0 2.2992 -2.8096 1.0428 C 0 0 0 0 0 0 1.8187 -1.9811 -0.1596 C 0 0 0 0 0 0 -0.2402 1.4030 12.6082 H 0 0 0 0 0 0 -1.5860 -0.6041 12.0171 H 0 0 0 0 0 0 -2.1570 -1.0667 9.6462 H 0 0 0 0 0 0 -0.0273 2.4954 8.4483 H 0 0 0 0 0 0 0.5374 2.9494 10.8206 H 0 0 0 0 0 0 -2.4937 -0.0198 7.3832 H 0 0 0 0 0 0 -0.7933 -0.3954 7.0838 H 0 0 0 0 0 0 -1.5762 3.5433 4.9985 H 0 0 0 0 0 0 -2.1481 3.4881 2.5714 H 0 0 0 0 0 0 -2.4825 -0.8003 2.7444 H 0 0 0 0 0 0 -1.9391 -0.7671 5.1520 H 0 0 0 0 0 0 -1.2534 2.8709 -0.0276 H 0 0 0 0 0 0 -0.5122 -0.6277 -0.3964 H 0 0 0 0 0 0 3.0854 2.3701 1.2496 H 0 0 0 0 0 0 4.6378 0.6756 1.2119 H 0 0 0 0 0 0 4.4669 -0.4494 -0.0976 H 0 0 0 0 0 0 3.5621 -1.0618 2.7899 H 0 0 0 0 0 0 5.1737 -1.3865 2.2022 H 0 0 0 0 0 0 1.6841 -2.6107 1.9227 H 0 0 0 0 0 0 2.1622 -3.8664 0.8077 H 0 0 0 0 0 0 0.8840 -2.4140 -0.5225 H 0 0 0 0 0 0 2.5126 -2.0558 -0.9984 H 0 0 0 0 0 0 3.7358 -2.6182 1.3445 N 0 3 0 0 0 0 3.9908 -3.3144 2.0322 H 0 0 0 0 0 0 4.2716 -2.8009 0.5072 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 52 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03818954 > 26.5502 > 7.99534e-05 > 1 $$$$ ZINC03818955 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.6796 0.3016 -0.0023 C 0 0 0 0 0 0 0.2045 1.3617 2.1607 C 0 0 0 0 0 0 -0.6706 2.3792 2.9121 C 0 0 0 0 0 0 -1.8495 1.7440 3.6264 C 0 0 0 0 0 0 -1.9238 1.8402 5.0323 C 0 0 0 0 0 0 -2.9890 1.2527 5.7369 C 0 0 0 0 0 0 -4.0066 0.5644 5.0455 C 0 0 0 0 0 0 -3.9328 0.4695 3.6408 C 0 0 0 0 0 0 -2.8621 1.0506 2.9246 C 0 0 0 0 0 0 -2.8244 0.9007 1.4143 C 0 0 0 0 0 0 -1.5936 0.1273 0.9100 C 0 0 0 0 0 0 -5.0379 -0.0219 5.6799 N 0 0 0 0 0 0 -5.5208 0.0462 7.3348 S 0 0 0 0 0 0 -6.7995 -0.6751 7.3668 O 0 0 0 0 0 0 -4.3562 -0.4070 8.1090 O 0 0 0 0 0 0 -5.8141 1.7896 7.6262 C 0 0 0 0 0 0 -4.9895 2.5072 8.5131 C 0 0 0 0 0 0 -5.2186 3.8820 8.7249 C 0 0 0 0 0 0 -6.2746 4.5445 8.0472 C 0 0 0 0 0 0 -7.0914 3.8076 7.1641 C 0 0 0 0 0 0 -6.8680 2.4328 6.9528 C 0 0 0 0 0 0 -6.5681 5.8821 8.1877 O 0 0 0 0 0 0 -5.8383 6.6416 9.1443 C 0 0 0 0 0 0 -6.2949 8.0891 9.2004 C 0 0 0 0 0 0 -6.9374 8.6865 8.0938 C 0 0 0 0 0 0 -7.3405 10.0355 8.1504 C 0 0 0 0 0 0 -7.0986 10.7956 9.3102 C 0 0 0 0 0 0 -6.4524 10.2068 10.4137 C 0 0 0 0 0 0 -6.0491 8.8577 10.3584 C 0 0 0 0 0 0 -7.5890 12.4472 9.3771 Cl 0 0 0 0 0 0 1.0185 -0.6382 0.4380 H 0 0 0 0 0 0 1.5506 0.9471 -0.1283 H 0 0 0 0 0 0 0.2964 0.0859 -1.0012 H 0 0 0 0 0 0 0.4129 0.4930 2.7888 H 0 0 0 0 0 0 1.1680 1.8429 1.9823 H 0 0 0 0 0 0 -0.0507 2.8868 3.6537 H 0 0 0 0 0 0 -1.0278 3.1673 2.2477 H 0 0 0 0 0 0 -1.1608 2.3599 5.5949 H 0 0 0 0 0 0 -2.9995 1.3285 6.8141 H 0 0 0 0 0 0 -4.7101 -0.0612 3.1090 H 0 0 0 0 0 0 -3.7217 0.3661 1.0968 H 0 0 0 0 0 0 -2.8960 1.8846 0.9484 H 0 0 0 0 0 0 -1.8256 -0.2134 -0.1009 H 0 0 0 0 0 0 -1.4346 -0.7757 1.5034 H 0 0 0 0 0 0 -5.6648 -0.5854 5.1296 H 0 0 0 0 0 0 -4.1898 1.9981 9.0314 H 0 0 0 0 0 0 -4.5719 4.4035 9.4139 H 0 0 0 0 0 0 -7.9023 4.3044 6.6509 H 0 0 0 0 0 0 -7.4990 1.8668 6.2835 H 0 0 0 0 0 0 -5.9567 6.1984 10.1346 H 0 0 0 0 0 0 -4.7761 6.6379 8.8955 H 0 0 0 0 0 0 -7.1263 8.1119 7.1987 H 0 0 0 0 0 0 -7.8360 10.4897 7.3049 H 0 0 0 0 0 0 -6.2673 10.7932 11.3020 H 0 0 0 0 0 0 -5.5527 8.4155 11.2099 H 0 0 0 0 0 0 -0.3543 0.9488 0.8448 N 0 3 2 0 0 0 -0.6062 1.8024 0.3652 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 56 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03818955 > 56_R_11_2_1_57 > 35.2235 > 7.87974e-05 > 1 > 56_R_11_2_1_57 $$$$ ZINC03818963 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.3304 -7.1653 7.6741 C 0 0 0 0 0 0 4.2322 -8.5998 6.0126 C 0 0 0 0 0 0 4.4278 -9.7312 4.9915 C 0 0 0 0 0 0 4.6194 -9.2337 3.5705 C 0 0 0 0 0 0 3.6709 -9.6041 2.5964 C 0 0 0 0 0 0 3.8033 -9.1741 1.2642 C 0 0 0 0 0 0 4.8899 -8.3690 0.8756 C 0 0 0 0 0 0 5.8415 -7.9928 1.8552 C 0 0 0 0 0 0 5.7111 -8.4158 3.1990 C 0 0 0 0 0 0 6.7523 -7.9749 4.2131 C 0 0 0 0 0 0 6.1698 -7.1360 5.3652 C 0 0 0 0 0 0 4.9381 -7.9877 -0.4495 O 0 0 0 0 0 0 5.9594 -7.0899 -0.8580 C 0 0 0 0 0 0 2.8907 -9.5181 0.3486 N 0 0 0 0 0 0 1.2732 -8.9478 0.3003 S 0 0 0 0 0 0 0.7412 -9.1328 1.6599 O 0 0 0 0 0 0 0.6695 -9.6009 -0.8683 O 0 0 0 0 0 0 1.4955 -7.2021 -0.0278 C 0 0 0 0 0 0 1.6064 -6.7515 -1.3571 C 0 0 0 0 0 0 1.8193 -5.3817 -1.6131 C 0 0 0 0 0 0 1.9220 -4.4691 -0.5413 C 0 0 0 0 0 0 1.8118 -4.9304 0.7889 C 0 0 0 0 0 0 1.5990 -6.2992 1.0477 C 0 0 0 0 0 0 2.1460 -2.9953 -0.8145 C 0 0 0 0 0 0 1.1494 -2.1587 -0.1696 N 0 0 0 0 0 0 1.1114 -0.8147 -0.1339 C 0 0 0 0 0 0 -0.0065 -0.1826 0.4489 C 0 0 0 0 0 0 -0.0788 1.2228 0.5066 C 0 0 0 0 0 0 0.9666 2.0044 -0.0187 C 0 0 0 0 0 0 2.0838 1.3803 -0.6036 C 0 0 0 0 0 0 2.1579 -0.0251 -0.6620 C 0 0 0 0 0 0 0.8801 3.7245 0.0562 Cl 0 0 0 0 0 0 4.9299 -7.7873 8.4766 H 0 0 0 0 0 0 6.2822 -6.7647 8.0273 H 0 0 0 0 0 0 4.6468 -6.3271 7.5256 H 0 0 0 0 0 0 3.5111 -7.8668 5.6445 H 0 0 0 0 0 0 3.7804 -9.0481 6.8995 H 0 0 0 0 0 0 3.5448 -10.3732 5.0163 H 0 0 0 0 0 0 5.2612 -10.3792 5.2666 H 0 0 0 0 0 0 2.8258 -10.2274 2.8574 H 0 0 0 0 0 0 6.6834 -7.3755 1.5811 H 0 0 0 0 0 0 7.5060 -7.3764 3.6982 H 0 0 0 0 0 0 7.2865 -8.8491 4.5881 H 0 0 0 0 0 0 5.4989 -6.3648 4.9810 H 0 0 0 0 0 0 7.0063 -6.6060 5.8245 H 0 0 0 0 0 0 5.8322 -6.8591 -1.9158 H 0 0 0 0 0 0 5.9071 -6.1492 -0.3081 H 0 0 0 0 0 0 6.9500 -7.5292 -0.7341 H 0 0 0 0 0 0 3.2807 -9.4477 -0.5799 H 0 0 0 0 0 0 1.5245 -7.4580 -2.1709 H 0 0 0 0 0 0 1.8967 -5.0356 -2.6343 H 0 0 0 0 0 0 1.8869 -4.2291 1.6079 H 0 0 0 0 0 0 1.5122 -6.6650 2.0600 H 0 0 0 0 0 0 2.1297 -2.8078 -1.8896 H 0 0 0 0 0 0 3.1405 -2.7257 -0.4562 H 0 0 0 0 0 0 0.3116 -2.6473 0.1146 H 0 0 0 0 0 0 -0.8195 -0.7650 0.8568 H 0 0 0 0 0 0 -0.9368 1.7036 0.9528 H 0 0 0 0 0 0 2.8834 1.9825 -1.0088 H 0 0 0 0 0 0 3.0248 -0.4776 -1.1183 H 0 0 0 0 0 0 5.5035 -7.9449 6.4222 N 0 3 1 0 0 0 6.1430 -8.6935 6.6523 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 61 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 61 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 11 61 1 0 0 0 12 13 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03818963 > 61_S_11_2_1_62 > 12.7802 > 0.000104099 > 1 > 61_S_11_2_1_62 $$$$ ZINC03819004 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.0201 6.0459 -10.2380 C 0 0 0 0 0 0 -1.6296 6.6480 -9.0259 C 0 0 0 0 0 0 -2.4722 6.5830 -7.8986 C 0 0 0 0 0 0 -3.7116 5.9156 -7.9754 C 0 0 0 0 0 0 -4.1014 5.3153 -9.1967 C 0 0 0 0 0 0 -3.2576 5.3789 -10.3251 C 0 0 0 0 0 0 -5.4300 4.6219 -9.2468 C 0 0 0 0 0 0 -5.8492 4.0649 -10.2591 O 0 0 0 0 0 0 -6.1325 4.6422 -8.1029 N 0 0 0 0 0 0 -7.0238 4.1824 -8.1505 H 0 0 0 0 0 0 -5.6774 5.2462 -6.9291 C 0 0 0 0 0 0 -4.5347 5.8569 -6.8389 N 0 0 0 0 0 0 -6.5564 5.1003 -5.8644 N 0 0 0 0 0 0 -6.3449 5.7047 -4.5533 C 0 0 0 0 0 0 -5.5642 4.8076 -3.5620 C 0 0 0 0 0 0 -5.4773 5.4986 -2.1871 C 0 0 0 0 0 0 -4.6465 4.6906 -1.1728 C 0 0 0 0 0 0 -3.3360 3.6755 -2.9903 C 0 0 0 0 0 0 -4.1355 4.4647 -4.0368 C 0 0 0 0 0 0 -2.3749 3.8057 -0.6991 C 0 0 0 0 0 0 -0.9159 3.9724 -1.1027 C 0 0 0 0 0 0 -0.0365 2.8685 -1.0598 C 0 0 0 0 0 0 1.3197 3.0245 -1.4105 C 0 0 0 0 0 0 1.8090 4.2834 -1.8072 C 0 0 0 0 0 0 0.9375 5.3857 -1.8575 C 0 0 0 0 0 0 -0.4196 5.2325 -1.5108 C 0 0 0 0 0 0 -1.2565 6.3102 -1.5994 O 0 0 0 0 0 0 1.6013 7.1999 -2.4406 Br 0 0 0 0 0 0 2.3766 1.6661 -1.3519 Cl 0 0 0 0 0 0 -1.3742 6.0994 -11.1030 H 0 0 0 0 0 0 -0.6830 7.1649 -8.9636 H 0 0 0 0 0 0 -2.1657 7.0539 -6.9765 H 0 0 0 0 0 0 -3.5619 4.9205 -11.2560 H 0 0 0 0 0 0 -7.4871 4.7335 -6.0006 H 0 0 0 0 0 0 -7.3261 5.9415 -4.1392 H 0 0 0 0 0 0 -5.8374 6.6644 -4.6754 H 0 0 0 0 0 0 -6.1182 3.8747 -3.4412 H 0 0 0 0 0 0 -6.4814 5.6589 -1.7898 H 0 0 0 0 0 0 -5.0408 6.4927 -2.3042 H 0 0 0 0 0 0 -5.1513 3.7525 -0.9339 H 0 0 0 0 0 0 -4.5746 5.2560 -0.2418 H 0 0 0 0 0 0 -2.3278 3.5071 -3.3725 H 0 0 0 0 0 0 -3.7823 2.6906 -2.8408 H 0 0 0 0 0 0 -4.1759 3.8736 -4.9525 H 0 0 0 0 0 0 -3.6000 5.3812 -4.2925 H 0 0 0 0 0 0 -2.6227 2.7541 -0.5442 H 0 0 0 0 0 0 -2.4965 4.3047 0.2641 H 0 0 0 0 0 0 -0.3827 1.8925 -0.7485 H 0 0 0 0 0 0 2.8491 4.4023 -2.0758 H 0 0 0 0 0 0 -0.7541 7.0983 -1.8053 H 0 0 0 0 0 0 -3.2872 4.4107 -1.7010 N 0 3 0 0 0 0 -2.8440 5.3100 -1.8858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03819004 > -5.64139 > 0.000125741 > 1 $$$$ ZINC03819004 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.3513 6.2014 -10.5562 C 0 0 0 0 0 0 -1.8767 6.8046 -9.3774 C 0 0 0 0 0 0 -2.6130 6.6843 -8.1830 C 0 0 0 0 0 0 -3.8283 5.9727 -8.1462 C 0 0 0 0 0 0 -4.2996 5.3753 -9.3405 C 0 0 0 0 0 0 -3.5627 5.4844 -10.5426 C 0 0 0 0 0 0 -5.5204 4.6801 -9.2432 C 0 0 0 0 0 0 -6.0763 4.0700 -10.3290 O 0 0 0 0 0 0 -6.1846 4.5926 -8.0817 N 0 0 0 0 0 0 -5.6749 4.3281 -11.1403 H 0 0 0 0 0 0 -5.6498 5.1926 -7.0397 C 0 0 0 0 0 0 -4.5099 5.8637 -6.9919 N 0 0 0 0 0 0 -6.3744 5.0736 -5.8806 N 0 0 0 0 0 0 -6.1829 5.8023 -4.6384 C 0 0 0 0 0 0 -5.4849 4.9431 -3.5679 C 0 0 0 0 0 0 -5.3869 5.7042 -2.2350 C 0 0 0 0 0 0 -4.6479 4.8833 -1.1639 C 0 0 0 0 0 0 -3.3605 3.7015 -2.9037 C 0 0 0 0 0 0 -4.0737 4.5006 -4.0031 C 0 0 0 0 0 0 -2.4734 3.8414 -0.5842 C 0 0 0 0 0 0 -0.9929 3.8729 -0.9394 C 0 0 0 0 0 0 -0.2137 2.6993 -0.8434 C 0 0 0 0 0 0 1.1618 2.7312 -1.1492 C 0 0 0 0 0 0 1.7702 3.9345 -1.5538 C 0 0 0 0 0 0 0.9986 5.1056 -1.6573 C 0 0 0 0 0 0 -0.3774 5.0762 -1.3551 C 0 0 0 0 0 0 -1.1161 6.2182 -1.4943 O 0 0 0 0 0 0 1.8346 6.8417 -2.2568 Br 0 0 0 0 0 0 2.0963 1.2898 -1.0271 Cl 0 0 0 0 0 0 -1.7831 6.2920 -11.4739 H 0 0 0 0 0 0 -0.9489 7.3594 -9.3914 H 0 0 0 0 0 0 -2.2543 7.1507 -7.2796 H 0 0 0 0 0 0 -3.9039 5.0260 -11.4583 H 0 0 0 0 0 0 -7.2666 4.6256 -6.0341 H 0 0 0 0 0 0 -7.1646 6.1198 -4.2845 H 0 0 0 0 0 0 -5.6193 6.7175 -4.8295 H 0 0 0 0 0 0 -6.0925 4.0502 -3.4064 H 0 0 0 0 0 0 -6.3877 5.9552 -1.8785 H 0 0 0 0 0 0 -4.8755 6.6563 -2.3902 H 0 0 0 0 0 0 -5.2293 3.9968 -0.9030 H 0 0 0 0 0 0 -4.5597 5.4818 -0.2554 H 0 0 0 0 0 0 -2.3558 3.4497 -3.2469 H 0 0 0 0 0 0 -3.8794 2.7562 -2.7338 H 0 0 0 0 0 0 -4.1352 3.8859 -4.9026 H 0 0 0 0 0 0 -3.4804 5.3739 -4.2807 H 0 0 0 0 0 0 -2.8127 2.8202 -0.4015 H 0 0 0 0 0 0 -2.5860 4.3846 0.3558 H 0 0 0 0 0 0 -0.6533 1.7639 -0.5251 H 0 0 0 0 0 0 2.8249 3.9582 -1.7880 H 0 0 0 0 0 0 -0.5435 6.9597 -1.6876 H 0 0 0 0 0 0 -3.2996 4.4791 -1.6385 N 0 3 0 0 0 0 -2.7875 5.3361 -1.8401 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 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 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03819004 > -105.053 > 9.68527e-05 > 1 $$$$ ZINC03819004 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.3072 5.4907 -11.3102 C 0 0 0 0 0 0 -4.7111 5.5368 -11.4301 C 0 0 0 0 0 0 -5.5156 5.7416 -10.2913 C 0 0 0 0 0 0 -4.9049 5.9000 -9.0294 C 0 0 0 0 0 0 -3.4990 5.8552 -8.9041 C 0 0 0 0 0 0 -2.6999 5.6495 -10.0481 C 0 0 0 0 0 0 -2.8953 6.0279 -7.5284 C 0 0 0 0 0 0 -1.6789 5.9348 -7.3764 O 0 0 0 0 0 0 -3.7590 6.2661 -6.4556 N 0 0 0 0 0 0 -6.6119 6.1406 -8.0669 H 0 0 0 0 0 0 -5.0392 6.2845 -6.6596 C 0 0 0 0 0 0 -5.6182 6.1007 -7.9074 N 0 0 0 0 0 0 -5.9203 6.4795 -5.6035 N 0 0 0 0 0 0 -5.4990 6.9427 -4.2823 C 0 0 0 0 0 0 -5.1461 5.8181 -3.2744 C 0 0 0 0 0 0 -4.7560 6.4478 -1.9212 C 0 0 0 0 0 0 -4.2791 5.4069 -0.8908 C 0 0 0 0 0 0 -3.5532 3.8915 -2.6806 C 0 0 0 0 0 0 -3.9956 4.9015 -3.7449 C 0 0 0 0 0 0 -2.5088 3.7236 -0.4285 C 0 0 0 0 0 0 -1.1200 3.2933 -0.8822 C 0 0 0 0 0 0 -0.7367 1.9366 -0.8069 C 0 0 0 0 0 0 0.5552 1.5385 -1.2058 C 0 0 0 0 0 0 1.4750 2.4917 -1.6824 C 0 0 0 0 0 0 1.0982 3.8439 -1.7649 C 0 0 0 0 0 0 -0.1945 4.2443 -1.3720 C 0 0 0 0 0 0 -0.5526 5.5581 -1.4945 O 0 0 0 0 0 0 2.3903 5.2333 -2.4520 Br 0 0 0 0 0 0 1.0041 -0.1212 -1.1059 Cl 0 0 0 0 0 0 -2.6938 5.3348 -12.1867 H 0 0 0 0 0 0 -5.1696 5.4159 -12.4013 H 0 0 0 0 0 0 -6.5893 5.7753 -10.4061 H 0 0 0 0 0 0 -1.6232 5.6158 -9.9527 H 0 0 0 0 0 0 -6.9174 6.5355 -5.7454 H 0 0 0 0 0 0 -6.3052 7.5556 -3.8770 H 0 0 0 0 0 0 -4.6486 7.6188 -4.3985 H 0 0 0 0 0 0 -6.0344 5.2016 -3.1253 H 0 0 0 0 0 0 -5.6025 7.0037 -1.5140 H 0 0 0 0 0 0 -3.9648 7.1839 -2.0788 H 0 0 0 0 0 0 -5.1049 4.7536 -0.6029 H 0 0 0 0 0 0 -3.9563 5.9255 0.0138 H 0 0 0 0 0 0 -2.7147 3.3141 -3.0740 H 0 0 0 0 0 0 -4.3555 3.1809 -2.4747 H 0 0 0 0 0 0 -4.2950 4.3532 -4.6389 H 0 0 0 0 0 0 -3.1354 5.5093 -4.0328 H 0 0 0 0 0 0 -3.1374 2.8586 -0.2099 H 0 0 0 0 0 0 -2.3816 4.2684 0.5087 H 0 0 0 0 0 0 -1.4192 1.1851 -0.4345 H 0 0 0 0 0 0 2.4660 2.1866 -1.9870 H 0 0 0 0 0 0 0.1923 6.0741 -1.8029 H 0 0 0 0 0 0 -3.1611 4.5961 -1.4354 N 0 3 0 0 0 0 -2.4121 5.2419 -1.6849 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 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 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03819004 > -14.7974 > 9.04896e-05 > 1 $$$$ ZINC03819005 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.4402 4.8953 1.5964 C 0 0 0 0 0 0 2.7930 3.6370 1.6613 O 0 0 0 0 0 0 3.0692 2.7144 0.7248 C 0 0 0 0 0 0 3.8923 2.8704 -0.1775 O 0 0 0 0 0 0 2.3034 1.4568 0.9417 C 0 0 0 0 0 0 2.3916 0.8684 2.2249 C 0 0 0 0 0 0 1.7869 -0.3716 2.4935 C 0 0 0 0 0 0 1.0951 -1.0471 1.4755 C 0 0 0 0 0 0 0.9743 -0.4734 0.1955 C 0 0 0 0 0 0 1.5481 0.7986 -0.0755 C 0 0 0 0 0 0 1.2763 1.3827 -1.4444 C 0 0 0 0 0 0 1.5156 2.5442 -1.7628 O 0 0 0 0 0 0 0.6802 0.5580 -2.3178 N 0 0 0 0 0 0 0.5343 0.9549 -3.2284 H 0 0 0 0 0 0 0.1906 -0.7005 -1.9804 C 0 0 0 0 0 0 0.2920 -1.2039 -0.7901 N 0 0 0 0 0 0 -0.4519 -1.3360 -3.0341 N 0 0 0 0 0 0 -0.9924 -2.6886 -2.9529 C 0 0 0 0 0 0 -2.4706 -2.7495 -2.4987 C 0 0 0 0 0 0 -2.7033 -2.1874 -1.0814 C 0 0 0 0 0 0 -4.1536 -2.3562 -0.6031 C 0 0 0 0 0 0 -4.4243 -4.3316 -2.0384 C 0 0 0 0 0 0 -2.9727 -4.2042 -2.5353 C 0 0 0 0 0 0 -5.9476 -4.0149 -0.1258 C 0 0 0 0 0 0 -6.0234 -3.7873 1.3770 C 0 0 0 0 0 0 -5.6704 -4.8311 2.2597 C 0 0 0 0 0 0 -5.7479 -4.6407 3.6523 C 0 0 0 0 0 0 -6.1816 -3.4076 4.1721 C 0 0 0 0 0 0 -6.5390 -2.3619 3.2997 C 0 0 0 0 0 0 -6.4598 -2.5499 1.9053 C 0 0 0 0 0 0 -6.7869 -1.5291 1.0627 O 0 0 0 0 0 0 -5.3065 -5.9224 4.7145 Cl 0 0 0 0 0 0 4.5221 4.7805 1.6750 H 0 0 0 0 0 0 3.2118 5.4007 0.6570 H 0 0 0 0 0 0 3.1038 5.5300 2.4159 H 0 0 0 0 0 0 2.9554 1.3582 3.0072 H 0 0 0 0 0 0 1.8787 -0.8160 3.4739 H 0 0 0 0 0 0 0.6608 -2.0143 1.6802 H 0 0 0 0 0 0 -0.3886 -0.9763 -3.9754 H 0 0 0 0 0 0 -0.8927 -3.1412 -3.9406 H 0 0 0 0 0 0 -0.3666 -3.2893 -2.2888 H 0 0 0 0 0 0 -3.0654 -2.1636 -3.2023 H 0 0 0 0 0 0 -2.0236 -2.6684 -0.3755 H 0 0 0 0 0 0 -2.4594 -1.1246 -1.0554 H 0 0 0 0 0 0 -4.8241 -1.7371 -1.2023 H 0 0 0 0 0 0 -4.2145 -1.9827 0.4193 H 0 0 0 0 0 0 -5.0992 -3.8136 -2.7232 H 0 0 0 0 0 0 -4.7129 -5.3842 -2.0521 H 0 0 0 0 0 0 -2.9020 -4.5927 -3.5531 H 0 0 0 0 0 0 -2.3193 -4.8349 -1.9292 H 0 0 0 0 0 0 -6.6770 -3.3937 -0.6491 H 0 0 0 0 0 0 -6.2486 -5.0466 -0.3160 H 0 0 0 0 0 0 -5.3474 -5.7928 1.8874 H 0 0 0 0 0 0 -6.2405 -3.2662 5.2423 H 0 0 0 0 0 0 -6.8678 -1.4210 3.7184 H 0 0 0 0 0 0 -7.1888 -0.7889 1.5034 H 0 0 0 0 0 0 -4.5827 -3.7795 -0.6667 N 0 3 0 0 0 0 -3.9555 -4.2921 -0.0625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 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 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 57 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 57 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03819005 > -10.948 > 7.50716e-05 > 1 $$$$ ZINC03819010 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.5643 3.5704 11.3027 C 0 0 0 0 0 0 3.0947 4.1384 10.0019 C 0 0 0 0 0 0 3.8456 3.3281 9.1257 C 0 0 0 0 0 0 4.3484 3.8571 7.9194 C 0 0 0 0 0 0 4.1153 5.2028 7.5636 C 0 0 0 0 0 0 3.3569 6.0014 8.4558 C 0 0 0 0 0 0 2.8511 5.4845 9.6629 C 0 0 0 0 0 0 3.0315 7.6963 8.0429 S 0 0 0 0 0 0 3.5631 8.5894 9.0826 O 0 0 0 0 0 0 1.6573 7.8394 7.5378 O 0 0 0 0 0 0 4.0409 7.9216 6.6851 N 0 0 0 0 0 0 4.6256 6.8927 5.9734 C 0 0 0 0 0 0 4.6582 5.6513 6.3443 N 0 0 0 0 0 0 5.1856 7.2765 4.7611 N 0 0 0 0 0 0 5.8220 6.3611 3.8191 C 0 0 0 0 0 0 4.8465 5.7608 2.7792 C 0 0 0 0 0 0 5.6205 4.8931 1.7686 C 0 0 0 0 0 0 4.6904 4.2187 0.7436 C 0 0 0 0 0 0 2.8310 4.2373 2.3579 C 0 0 0 0 0 0 3.7250 4.9079 3.4100 C 0 0 0 0 0 0 2.8316 2.5914 0.4938 C 0 0 0 0 0 0 2.1440 1.4519 1.2310 C 0 0 0 0 0 0 0.7739 1.1921 1.0215 C 0 0 0 0 0 0 0.1470 0.1245 1.6920 C 0 0 0 0 0 0 0.8804 -0.6904 2.5760 C 0 0 0 0 0 0 2.2552 -0.4378 2.8006 C 0 0 0 0 0 0 2.8696 0.6340 2.1261 C 0 0 0 0 0 0 4.1868 0.8781 2.3830 O 0 0 0 0 0 0 3.0622 -1.1644 3.6498 O 0 0 0 0 0 0 2.4826 -2.2656 4.3384 C 0 0 0 0 0 0 -1.5271 -0.1819 1.4266 Cl 0 0 0 0 0 0 3.3073 3.6817 12.0931 H 0 0 0 0 0 0 1.6548 4.0858 11.6136 H 0 0 0 0 0 0 2.3300 2.5104 11.1996 H 0 0 0 0 0 0 4.0466 2.2968 9.3790 H 0 0 0 0 0 0 4.9297 3.2230 7.2664 H 0 0 0 0 0 0 2.2835 6.1315 10.3162 H 0 0 0 0 0 0 4.1191 8.8967 6.4652 H 0 0 0 0 0 0 5.2968 8.2475 4.5075 H 0 0 0 0 0 0 6.3318 5.5657 4.3671 H 0 0 0 0 0 0 6.6096 6.9150 3.3063 H 0 0 0 0 0 0 4.3834 6.5867 2.2359 H 0 0 0 0 0 0 6.1895 4.1292 2.3025 H 0 0 0 0 0 0 6.3582 5.5040 1.2450 H 0 0 0 0 0 0 5.2857 3.5760 0.0923 H 0 0 0 0 0 0 4.2245 4.9713 0.1046 H 0 0 0 0 0 0 2.2736 4.9937 1.8024 H 0 0 0 0 0 0 2.0926 3.6164 2.8683 H 0 0 0 0 0 0 4.1597 4.1488 4.0633 H 0 0 0 0 0 0 3.0948 5.5286 4.0480 H 0 0 0 0 0 0 3.4761 2.1370 -0.2608 H 0 0 0 0 0 0 2.1077 3.2117 -0.0377 H 0 0 0 0 0 0 0.1891 1.7956 0.3414 H 0 0 0 0 0 0 0.3631 -1.4993 3.0701 H 0 0 0 0 0 0 4.4973 0.1728 2.9502 H 0 0 0 0 0 0 3.2406 -2.7435 4.9593 H 0 0 0 0 0 0 1.6738 -1.9449 4.9966 H 0 0 0 0 0 0 2.1051 -3.0179 3.6442 H 0 0 0 0 0 0 3.6414 3.4169 1.4225 N 0 3 0 0 0 0 4.1155 2.7071 1.9816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 59 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 59 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03819010 > -3.01037 > 5.92407e-05 > 1 $$$$ ZINC03819259 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 5.5353 -2.0602 2.5235 C 0 0 0 0 0 0 4.6665 -1.2911 1.7103 O 0 0 0 0 0 0 3.3753 -1.6459 1.6111 C 0 0 0 0 0 0 2.8809 -2.6082 2.2007 O 0 0 0 0 0 0 2.5876 -0.7499 0.7109 C 0 0 0 0 0 0 3.1682 0.3768 0.0721 C 0 0 0 0 0 0 2.4018 1.2079 -0.7761 C 0 0 0 0 0 0 1.0402 0.9290 -1.0062 C 0 0 0 0 0 0 0.4683 -0.2061 -0.3560 C 0 0 0 0 0 0 1.2211 -1.0379 0.4890 C 0 0 0 0 0 0 -0.8515 -0.1997 -0.7753 N 0 0 0 0 0 0 -1.5569 -0.8925 -0.6024 H 0 0 0 0 0 0 -0.9768 0.8474 -1.5961 C 0 0 0 0 0 0 0.0984 1.5918 -1.7795 N 0 0 0 0 0 0 -2.1982 1.1374 -2.1571 N 0 0 0 0 0 0 -3.5682 0.8920 -1.7497 C 0 0 0 0 0 0 -4.1787 2.1434 -1.0875 C 0 0 0 0 0 0 -3.4261 2.5797 0.1840 C 0 0 0 0 0 0 -4.0591 3.8296 0.8195 C 0 0 0 0 0 0 -6.2650 3.2064 -0.0974 C 0 0 0 0 0 0 -5.6615 1.9429 -0.7411 C 0 0 0 0 0 0 -6.1364 4.8015 1.7812 C 0 0 0 0 0 0 -5.6076 4.9824 3.1733 C 0 0 0 0 0 0 -6.0535 4.2675 4.2634 C 0 0 0 0 0 0 -5.2531 4.6465 5.7557 S 0 0 0 0 0 0 -4.2711 5.8618 4.9604 C 0 0 0 0 0 0 -4.5872 5.9439 3.5674 C 0 0 0 0 0 0 -3.8667 6.8961 2.8060 C 0 0 0 0 0 0 -2.8864 7.7240 3.3885 C 0 0 0 0 0 0 -2.5965 7.6143 4.7586 C 0 0 0 0 0 0 -3.2915 6.6823 5.5480 C 0 0 0 0 0 0 -4.1080 3.1405 -1.9694 F 0 0 0 0 0 0 6.5412 -1.6418 2.4928 H 0 0 0 0 0 0 5.1977 -2.0614 3.5607 H 0 0 0 0 0 0 5.5843 -3.0919 2.1724 H 0 0 0 0 0 0 4.2131 0.6124 0.2257 H 0 0 0 0 0 0 2.8536 2.0595 -1.2617 H 0 0 0 0 0 0 0.7721 -1.8969 0.9669 H 0 0 0 0 0 0 -2.1111 1.8949 -2.8250 H 0 0 0 0 0 0 -4.1416 0.6139 -2.6355 H 0 0 0 0 0 0 -3.6038 0.0387 -1.0718 H 0 0 0 0 0 0 -3.4020 1.7597 0.9031 H 0 0 0 0 0 0 -2.3833 2.8002 -0.0513 H 0 0 0 0 0 0 -3.9313 4.6856 0.1538 H 0 0 0 0 0 0 -3.5130 4.0649 1.7338 H 0 0 0 0 0 0 -6.2781 4.0208 -0.8250 H 0 0 0 0 0 0 -7.3057 3.0094 0.1658 H 0 0 0 0 0 0 -6.2195 1.6933 -1.6457 H 0 0 0 0 0 0 -5.7748 1.0889 -0.0715 H 0 0 0 0 0 0 -5.9841 5.7011 1.1818 H 0 0 0 0 0 0 -7.2179 4.6602 1.8279 H 0 0 0 0 0 0 -6.8330 3.5173 4.3069 H 0 0 0 0 0 0 -4.0654 7.0229 1.7544 H 0 0 0 0 0 0 -2.3554 8.4498 2.7867 H 0 0 0 0 0 0 -1.8452 8.2520 5.2072 H 0 0 0 0 0 0 -3.0796 6.5977 6.6049 H 0 0 0 0 0 0 -5.5075 3.6323 1.1117 N 0 3 0 0 0 0 -5.5665 2.8772 1.7805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 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 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 57 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 57 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03819259 > -8.57322 > 0.000104854 > 1 $$$$ ZINC03819259 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 6.1167 -4.3791 0.5189 C 0 0 0 0 0 0 5.3743 -3.2216 0.1689 O 0 0 0 0 0 0 4.0666 -3.1659 0.4677 C 0 0 0 0 0 0 3.4520 -4.0669 1.0384 O 0 0 0 0 0 0 3.4172 -1.8897 0.0376 C 0 0 0 0 0 0 4.1487 -0.8629 -0.6129 C 0 0 0 0 0 0 3.5401 0.3460 -1.0222 C 0 0 0 0 0 0 2.1816 0.4804 -0.7554 C 0 0 0 0 0 0 1.4476 -0.5379 -0.1085 C 0 0 0 0 0 0 2.0348 -1.7265 0.2973 C 0 0 0 0 0 0 0.1328 -0.0868 0.0006 N 0 0 0 0 0 0 -0.6228 -0.6154 0.4182 H 0 0 0 0 0 0 0.0578 1.1479 -0.5534 C 0 0 0 0 0 0 -1.0679 1.8835 -0.6193 N 0 0 0 0 0 0 -2.4036 1.4001 -0.2915 C 0 0 0 0 0 0 -3.4222 2.5494 -0.1128 C 0 0 0 0 0 0 -3.2534 3.3087 1.2181 C 0 0 0 0 0 0 -4.3060 4.4277 1.3904 C 0 0 0 0 0 0 -5.9031 3.1839 -0.0191 C 0 0 0 0 0 0 -4.8758 2.0457 -0.2026 C 0 0 0 0 0 0 -6.7399 4.9614 1.4778 C 0 0 0 0 0 0 -6.7229 5.4541 2.8941 C 0 0 0 0 0 0 -7.3172 4.7915 3.9461 C 0 0 0 0 0 0 -7.1072 5.5510 5.4920 S 0 0 0 0 0 0 -6.2236 6.8764 4.7602 C 0 0 0 0 0 0 -6.1153 6.6990 3.3450 C 0 0 0 0 0 0 -5.4294 7.7085 2.6263 C 0 0 0 0 0 0 -4.8837 8.8367 3.2712 C 0 0 0 0 0 0 -5.0011 8.9763 4.6638 C 0 0 0 0 0 0 -5.6749 7.9956 5.4112 C 0 0 0 0 0 0 -3.2195 3.4106 -1.1093 F 0 0 0 0 0 0 7.1551 -4.2647 0.2079 H 0 0 0 0 0 0 6.1007 -4.5411 1.5976 H 0 0 0 0 0 0 5.7108 -5.2654 0.0291 H 0 0 0 0 0 0 5.2060 -1.0017 -0.8060 H 0 0 0 0 0 0 4.1269 1.1078 -1.5166 H 0 0 0 0 0 0 1.4843 -2.5160 0.7931 H 0 0 0 0 0 0 -1.0508 2.7631 -1.1202 H 0 0 0 0 0 0 -2.7177 0.7489 -1.1094 H 0 0 0 0 0 0 -2.3699 0.7780 0.6043 H 0 0 0 0 0 0 -3.3263 2.6110 2.0546 H 0 0 0 0 0 0 -2.2547 3.7443 1.2815 H 0 0 0 0 0 0 -4.1375 5.2137 0.6514 H 0 0 0 0 0 0 -4.1608 4.8898 2.3682 H 0 0 0 0 0 0 -5.8331 3.8842 -0.8544 H 0 0 0 0 0 0 -6.9111 2.7655 -0.0515 H 0 0 0 0 0 0 -5.0435 1.5664 -1.1693 H 0 0 0 0 0 0 -5.0482 1.2713 0.5473 H 0 0 0 0 0 0 -6.5978 5.7835 0.7738 H 0 0 0 0 0 0 -7.7272 4.5515 1.2549 H 0 0 0 0 0 0 -7.8969 3.8768 3.9324 H 0 0 0 0 0 0 -5.3353 7.6550 1.5545 H 0 0 0 0 0 0 -4.3807 9.6060 2.6999 H 0 0 0 0 0 0 -4.5889 9.8465 5.1599 H 0 0 0 0 0 0 -5.7827 8.1051 6.4820 H 0 0 0 0 0 0 -5.7020 3.9162 1.2614 N 0 3 0 0 0 0 -5.8491 3.2562 2.0134 H 0 0 0 0 0 0 1.2828 1.5172 -1.0164 N 0 3 0 0 0 0 1.5217 2.3843 -1.4778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 58 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 56 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 56 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03819259 > 80.9823 > 8.05758e-05 > 1 $$$$ ZINC03819259 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 4.9370 -1.6306 3.2843 C 0 0 0 0 0 0 4.2536 -1.0800 2.1720 O 0 0 0 0 0 0 2.9160 -0.9680 2.2137 C 0 0 0 0 0 0 2.2290 -1.3106 3.1773 O 0 0 0 0 0 0 2.3383 -0.3800 0.9689 C 0 0 0 0 0 0 3.1527 0.0432 -0.1137 C 0 0 0 0 0 0 2.5764 0.5960 -1.2764 C 0 0 0 0 0 0 1.1788 0.7204 -1.3462 C 0 0 0 0 0 0 0.3330 0.3010 -0.2761 C 0 0 0 0 0 0 0.9323 -0.2449 0.8742 C 0 0 0 0 0 0 -1.0022 0.5276 -0.5731 N 0 0 0 0 0 0 0.5294 1.5712 -3.2069 H 0 0 0 0 0 0 -0.9281 1.0544 -1.7879 C 0 0 0 0 0 0 0.2983 1.2056 -2.2993 N 0 0 0 0 0 0 -2.0343 1.4561 -2.5087 N 0 0 0 0 0 0 -3.4474 1.3093 -2.2080 C 0 0 0 0 0 0 -4.0205 2.4910 -1.3975 C 0 0 0 0 0 0 -3.2917 2.7324 -0.0617 C 0 0 0 0 0 0 -3.9283 3.8661 0.7559 C 0 0 0 0 0 0 -6.1150 3.4259 -0.2833 C 0 0 0 0 0 0 -5.5168 2.2777 -1.1161 C 0 0 0 0 0 0 -6.0168 4.6485 1.8584 C 0 0 0 0 0 0 -5.4897 4.5898 3.2618 C 0 0 0 0 0 0 -5.9156 3.6807 4.2053 C 0 0 0 0 0 0 -5.1230 3.8070 5.7438 S 0 0 0 0 0 0 -4.1704 5.1667 5.1802 C 0 0 0 0 0 0 -4.4897 5.4876 3.8229 C 0 0 0 0 0 0 -3.7920 6.5762 3.2451 C 0 0 0 0 0 0 -2.8306 7.3097 3.9686 C 0 0 0 0 0 0 -2.5370 6.9651 5.2983 C 0 0 0 0 0 0 -3.2094 5.8919 5.9072 C 0 0 0 0 0 0 -3.9040 3.5948 -2.1358 F 0 0 0 0 0 0 6.0091 -1.6518 3.0891 H 0 0 0 0 0 0 4.7652 -1.0334 4.1808 H 0 0 0 0 0 0 4.6054 -2.6517 3.4776 H 0 0 0 0 0 0 4.2294 -0.0558 -0.0575 H 0 0 0 0 0 0 3.2066 0.9134 -2.0940 H 0 0 0 0 0 0 0.3046 -0.5697 1.6905 H 0 0 0 0 0 0 -1.8591 1.8699 -3.4120 H 0 0 0 0 0 0 -3.9898 1.1974 -3.1477 H 0 0 0 0 0 0 -3.5830 0.3749 -1.6600 H 0 0 0 0 0 0 -3.2756 1.8107 0.5224 H 0 0 0 0 0 0 -2.2476 2.9872 -0.2467 H 0 0 0 0 0 0 -3.7936 4.8172 0.2373 H 0 0 0 0 0 0 -3.3920 3.9486 1.7020 H 0 0 0 0 0 0 -6.0972 4.3515 -0.8626 H 0 0 0 0 0 0 -7.1642 3.2066 -0.0785 H 0 0 0 0 0 0 -6.0592 2.1893 -2.0593 H 0 0 0 0 0 0 -5.6608 1.3287 -0.5967 H 0 0 0 0 0 0 -5.8736 5.6402 1.4255 H 0 0 0 0 0 0 -7.0967 4.4898 1.8780 H 0 0 0 0 0 0 -6.6746 2.9143 4.1110 H 0 0 0 0 0 0 -3.9944 6.8817 2.2318 H 0 0 0 0 0 0 -2.3167 8.1425 3.5069 H 0 0 0 0 0 0 -1.7998 7.5293 5.8556 H 0 0 0 0 0 0 -2.9941 5.6243 6.9324 H 0 0 0 0 0 0 -5.3776 3.6218 0.9941 N 0 3 0 0 0 0 -5.4389 2.7547 1.5098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 57 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 57 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03819259 > -19.2003 > 5.68613e-05 > 1 $$$$ ZINC03819259 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 6.1167 -4.3791 0.5189 C 0 0 0 0 0 0 5.3743 -3.2216 0.1689 O 0 0 0 0 0 0 4.0666 -3.1659 0.4677 C 0 0 0 0 0 0 3.4520 -4.0669 1.0384 O 0 0 0 0 0 0 3.4172 -1.8897 0.0376 C 0 0 0 0 0 0 4.1487 -0.8629 -0.6129 C 0 0 0 0 0 0 3.5401 0.3460 -1.0222 C 0 0 0 0 0 0 2.1816 0.4804 -0.7554 C 0 0 0 0 0 0 1.4476 -0.5379 -0.1085 C 0 0 0 0 0 0 2.0348 -1.7265 0.2973 C 0 0 0 0 0 0 0.1328 -0.0868 0.0006 N 0 0 0 0 0 0 -0.6228 -0.6154 0.4182 H 0 0 0 0 0 0 0.0578 1.1479 -0.5534 C 0 0 0 0 0 0 -1.0679 1.8835 -0.6193 N 0 0 0 0 0 0 -2.4036 1.4001 -0.2915 C 0 0 0 0 0 0 -3.4222 2.5494 -0.1128 C 0 0 0 0 0 0 -3.2534 3.3087 1.2181 C 0 0 0 0 0 0 -4.3060 4.4277 1.3904 C 0 0 0 0 0 0 -5.9031 3.1839 -0.0191 C 0 0 0 0 0 0 -4.8758 2.0457 -0.2026 C 0 0 0 0 0 0 -6.7399 4.9614 1.4778 C 0 0 0 0 0 0 -6.7229 5.4541 2.8941 C 0 0 0 0 0 0 -7.3172 4.7915 3.9461 C 0 0 0 0 0 0 -7.1072 5.5510 5.4920 S 0 0 0 0 0 0 -6.2236 6.8764 4.7602 C 0 0 0 0 0 0 -6.1153 6.6990 3.3450 C 0 0 0 0 0 0 -5.4294 7.7085 2.6263 C 0 0 0 0 0 0 -4.8837 8.8367 3.2712 C 0 0 0 0 0 0 -5.0011 8.9763 4.6638 C 0 0 0 0 0 0 -5.6749 7.9956 5.4112 C 0 0 0 0 0 0 -3.2195 3.4106 -1.1093 F 0 0 0 0 0 0 7.1551 -4.2647 0.2079 H 0 0 0 0 0 0 6.1007 -4.5411 1.5976 H 0 0 0 0 0 0 5.7108 -5.2654 0.0291 H 0 0 0 0 0 0 5.2060 -1.0017 -0.8060 H 0 0 0 0 0 0 4.1269 1.1078 -1.5166 H 0 0 0 0 0 0 1.4843 -2.5160 0.7931 H 0 0 0 0 0 0 -1.0508 2.7631 -1.1202 H 0 0 0 0 0 0 -2.7177 0.7489 -1.1094 H 0 0 0 0 0 0 -2.3699 0.7780 0.6043 H 0 0 0 0 0 0 -3.3263 2.6110 2.0546 H 0 0 0 0 0 0 -2.2547 3.7443 1.2815 H 0 0 0 0 0 0 -4.1375 5.2137 0.6514 H 0 0 0 0 0 0 -4.1608 4.8898 2.3682 H 0 0 0 0 0 0 -5.8331 3.8842 -0.8544 H 0 0 0 0 0 0 -6.9111 2.7655 -0.0515 H 0 0 0 0 0 0 -5.0435 1.5664 -1.1693 H 0 0 0 0 0 0 -5.0482 1.2713 0.5473 H 0 0 0 0 0 0 -6.5978 5.7835 0.7738 H 0 0 0 0 0 0 -7.7272 4.5515 1.2549 H 0 0 0 0 0 0 -7.8969 3.8768 3.9324 H 0 0 0 0 0 0 -5.3353 7.6550 1.5545 H 0 0 0 0 0 0 -4.3807 9.6060 2.6999 H 0 0 0 0 0 0 -4.5889 9.8465 5.1599 H 0 0 0 0 0 0 -5.7827 8.1051 6.4820 H 0 0 0 0 0 0 -5.7020 3.9162 1.2614 N 0 3 0 0 0 0 -5.8491 3.2562 2.0134 H 0 0 0 0 0 0 1.2828 1.5172 -1.0164 N 0 3 0 0 0 0 1.5217 2.3843 -1.4778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 58 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 56 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 56 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03819259 > 80.9823 > 8.05758e-05 > 1 $$$$ ZINC03819265 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.8583 4.7200 -7.5686 C 0 0 0 0 0 0 -1.1724 4.3411 -6.1306 C 0 0 0 0 0 0 -1.0610 2.9886 -5.7513 C 0 0 0 0 0 0 -1.3557 2.5839 -4.4380 C 0 0 0 0 0 0 -1.7768 3.5162 -3.4702 C 0 0 0 0 0 0 -1.8878 4.8800 -3.8541 C 0 0 0 0 0 0 -1.5800 5.3069 -5.1740 C 0 0 0 0 0 0 -1.7009 6.7809 -5.5526 C 0 0 0 0 0 0 -2.4264 6.0551 -2.6170 S 0 0 0 0 0 0 -3.6464 6.7497 -3.0546 O 0 0 0 0 0 0 -1.2716 6.7981 -2.0884 O 0 0 0 0 0 0 -2.9260 5.0389 -1.3438 N 0 0 0 0 0 0 -2.5888 3.7068 -1.2445 C 0 0 0 0 0 0 -2.0521 3.0017 -2.1882 N 0 0 0 0 0 0 -2.8395 3.1358 -0.0052 N 0 0 0 0 0 0 -2.4784 1.7682 0.3513 C 0 0 0 0 0 0 -1.0652 1.6519 0.9697 C 0 0 0 0 0 0 0.0704 2.1540 0.0556 C 0 0 0 0 0 0 1.4607 1.9666 0.6829 C 0 0 0 0 0 0 0.6403 0.0487 1.9860 C 0 0 0 0 0 0 -0.7642 0.1982 1.3713 C 0 0 0 0 0 0 3.0634 0.3130 1.6217 C 0 0 0 0 0 0 4.1477 0.4647 0.5645 C 0 0 0 0 0 0 4.4683 -0.6293 -0.2685 C 0 0 0 0 0 0 5.4771 -0.5087 -1.2429 C 0 0 0 0 0 0 6.1746 0.7042 -1.3891 C 0 0 0 0 0 0 5.8644 1.7995 -0.5606 C 0 0 0 0 0 0 4.8531 1.6813 0.4137 C 0 0 0 0 0 0 4.5402 2.7492 1.2011 O 0 0 0 0 0 0 5.8493 -1.8506 -2.2561 Cl 0 0 0 0 0 0 -1.0532 2.3866 2.0818 F 0 0 0 0 0 0 0.0329 5.3465 -7.6144 H 0 0 0 0 0 0 -0.6761 3.8386 -8.1841 H 0 0 0 0 0 0 -1.6920 5.2632 -8.0148 H 0 0 0 0 0 0 -0.7534 2.2451 -6.4729 H 0 0 0 0 0 0 -1.2705 1.5392 -4.1779 H 0 0 0 0 0 0 -1.2704 7.4212 -4.7825 H 0 0 0 0 0 0 -1.1850 7.0319 -6.4774 H 0 0 0 0 0 0 -2.7505 7.0521 -5.6722 H 0 0 0 0 0 0 -3.4990 5.5432 -0.6927 H 0 0 0 0 0 0 -3.2267 3.6516 0.7716 H 0 0 0 0 0 0 -2.5663 1.1205 -0.5232 H 0 0 0 0 0 0 -3.2212 1.4048 1.0626 H 0 0 0 0 0 0 0.0235 1.6424 -0.9072 H 0 0 0 0 0 0 -0.0619 3.2144 -0.1619 H 0 0 0 0 0 0 1.5680 2.6149 1.5549 H 0 0 0 0 0 0 2.2039 2.2962 -0.0431 H 0 0 0 0 0 0 0.6885 0.5897 2.9336 H 0 0 0 0 0 0 0.8158 -1.0029 2.2193 H 0 0 0 0 0 0 -1.5127 -0.1489 2.0860 H 0 0 0 0 0 0 -0.8583 -0.4509 0.4989 H 0 0 0 0 0 0 3.2528 0.9734 2.4703 H 0 0 0 0 0 0 3.1322 -0.7018 2.0174 H 0 0 0 0 0 0 3.9583 -1.5766 -0.1679 H 0 0 0 0 0 0 6.9494 0.7920 -2.1379 H 0 0 0 0 0 0 6.4100 2.7239 -0.6892 H 0 0 0 0 0 0 5.1449 3.4774 1.1143 H 0 0 0 0 0 0 1.7022 0.5504 1.0726 N 0 3 0 0 0 0 1.6533 0.0064 0.2227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 58 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 58 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03819265 > 1.45117 > 8.12762e-05 > 1 $$$$ ZINC03819897 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -0.5564 -1.5156 1.6723 C 0 0 0 0 0 0 0.0253 -2.2063 0.5942 C 0 0 0 0 0 0 -0.5641 -2.1419 -0.6836 C 0 0 0 0 0 0 -1.7434 -1.3896 -0.9011 C 0 0 0 0 0 0 -2.3353 -0.7118 0.1942 C 0 0 0 0 0 0 -1.7319 -0.7684 1.4700 C 0 0 0 0 0 0 -3.5567 0.0778 0.0428 C 0 0 0 0 0 0 -4.6825 -0.5707 -0.2624 N 0 0 0 0 0 0 -5.7989 0.1756 -0.3459 C 0 0 0 0 0 0 -5.7798 1.5565 -0.1436 C 0 0 0 0 0 0 -4.5460 2.1288 0.1778 C 0 0 0 0 0 0 -3.4452 1.3802 0.2802 N 0 0 0 0 0 0 -4.3580 3.4334 0.4135 N 0 0 0 0 0 0 -5.1262 4.6122 0.4194 C 0 0 0 0 0 0 -4.6041 5.9105 0.7439 C 0 0 0 0 0 0 -3.3858 6.5128 1.1221 C 0 0 0 0 0 0 -3.3551 7.9044 1.3469 C 0 0 0 0 0 0 -4.5364 8.6579 1.1898 C 0 0 0 0 0 0 -5.7274 8.1344 0.8299 N 0 0 0 0 0 0 -5.7078 6.7910 0.6248 C 0 0 0 0 0 0 -6.7518 5.9696 0.2534 N 0 0 0 0 0 0 -7.6950 6.2841 0.0853 H 0 0 0 0 0 0 -6.4056 4.6600 0.1281 N 0 0 0 0 0 0 -7.0914 -0.5504 -0.6744 C 0 0 0 0 0 0 -6.9881 -1.3508 -1.9839 C 0 0 0 0 0 0 -6.5072 -2.7997 -1.7600 C 0 0 0 0 0 0 -6.5897 -3.3967 -4.1882 C 0 0 0 0 0 0 -5.7454 -3.9500 -5.3516 C 0 0 0 0 0 0 -5.2489 -5.2331 -4.9947 O 0 0 0 0 0 0 -4.3950 -5.1997 -3.8591 C 0 0 0 0 0 0 -5.2036 -4.6962 -2.6504 C 0 0 0 0 0 0 -2.3481 -1.3238 -2.3032 C 0 0 0 0 0 0 -1.4708 -1.7231 -3.2230 F 0 0 0 0 0 0 -3.3943 -2.1454 -2.3918 F 0 0 0 0 0 0 -2.7416 -0.0962 -2.6350 F 0 0 0 0 0 0 -0.0995 -1.5539 2.6520 H 0 0 0 0 0 0 0.9314 -2.7768 0.7460 H 0 0 0 0 0 0 -0.0946 -2.6674 -1.5023 H 0 0 0 0 0 0 -2.1800 -0.2297 2.2936 H 0 0 0 0 0 0 -6.6744 2.1575 -0.2143 H 0 0 0 0 0 0 -3.3911 3.5890 0.6427 H 0 0 0 0 0 0 -2.4947 5.9144 1.2368 H 0 0 0 0 0 0 -2.4380 8.3981 1.6385 H 0 0 0 0 0 0 -4.5234 9.7251 1.3601 H 0 0 0 0 0 0 -7.3828 -1.1837 0.1646 H 0 0 0 0 0 0 -7.8817 0.1949 -0.7759 H 0 0 0 0 0 0 -7.9709 -1.3840 -2.4556 H 0 0 0 0 0 0 -6.3383 -0.8087 -2.6733 H 0 0 0 0 0 0 -5.8225 -2.8326 -0.9110 H 0 0 0 0 0 0 -7.3516 -3.4353 -1.4869 H 0 0 0 0 0 0 -7.4751 -4.0194 -4.0457 H 0 0 0 0 0 0 -6.9439 -2.3999 -4.4534 H 0 0 0 0 0 0 -4.9201 -3.2786 -5.5960 H 0 0 0 0 0 0 -6.3559 -4.0433 -6.2507 H 0 0 0 0 0 0 -3.5286 -4.5639 -4.0509 H 0 0 0 0 0 0 -4.0168 -6.2049 -3.6690 H 0 0 0 0 0 0 -4.5528 -4.6417 -1.7757 H 0 0 0 0 0 0 -5.9949 -5.4099 -2.4125 H 0 0 0 0 0 0 -5.7924 -3.3622 -2.9332 N 0 3 0 0 0 0 -5.0035 -2.7393 -3.0803 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03819897 > -110.396 > 0.000107834 > 1 $$$$ ZINC03819897 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -0.7445 -1.6901 1.9682 C 0 0 0 0 0 0 -0.1423 -2.4413 0.9432 C 0 0 0 0 0 0 -0.6357 -2.3578 -0.3734 C 0 0 0 0 0 0 -1.7382 -1.5260 -0.6837 C 0 0 0 0 0 0 -2.3542 -0.7875 0.3584 C 0 0 0 0 0 0 -1.8452 -0.8638 1.6739 C 0 0 0 0 0 0 -3.5020 0.0855 0.1128 C 0 0 0 0 0 0 -4.6413 -0.4777 -0.2943 N 0 0 0 0 0 0 -5.6871 0.3452 -0.4861 C 0 0 0 0 0 0 -5.5956 1.7225 -0.2585 C 0 0 0 0 0 0 -4.3600 2.1963 0.1982 C 0 0 0 0 0 0 -3.3235 1.3769 0.3678 N 0 0 0 0 0 0 -4.1066 3.4902 0.4334 N 0 0 0 0 0 0 -4.9683 4.5205 0.8169 C 0 0 0 0 0 0 -4.6924 5.8764 0.8257 C 0 0 0 0 0 0 -3.5418 6.6027 0.4778 C 0 0 0 0 0 0 -3.6027 8.0027 0.6021 C 0 0 0 0 0 0 -4.8023 8.5834 1.0611 C 0 0 0 0 0 0 -5.8971 7.8650 1.3861 N 0 0 0 0 0 0 -5.8413 6.5264 1.2707 C 0 0 0 0 0 0 -6.8148 5.6234 1.5408 N 0 0 0 0 0 0 -6.7756 3.5356 1.4177 H 0 0 0 0 0 0 -6.2662 4.3928 1.2627 N 0 0 0 0 0 0 -6.9805 -0.2890 -0.9687 C 0 0 0 0 0 0 -6.7844 -1.1101 -2.2557 C 0 0 0 0 0 0 -6.4647 -2.5932 -1.9733 C 0 0 0 0 0 0 -6.4388 -3.2414 -4.3900 C 0 0 0 0 0 0 -5.5808 -3.9115 -5.4801 C 0 0 0 0 0 0 -5.2442 -5.2272 -5.0614 O 0 0 0 0 0 0 -4.4684 -5.2480 -3.8710 C 0 0 0 0 0 0 -5.2999 -4.6313 -2.7323 C 0 0 0 0 0 0 -2.2344 -1.4423 -2.1270 C 0 0 0 0 0 0 -1.3150 -1.8977 -2.9767 F 0 0 0 0 0 0 -3.3142 -2.2079 -2.2862 F 0 0 0 0 0 0 -2.5356 -0.1994 -2.4972 F 0 0 0 0 0 0 -0.3599 -1.7428 2.9779 H 0 0 0 0 0 0 0.7068 -3.0729 1.1660 H 0 0 0 0 0 0 -0.1504 -2.9309 -1.1500 H 0 0 0 0 0 0 -2.3067 -0.2789 2.4576 H 0 0 0 0 0 0 -6.4255 2.3832 -0.4596 H 0 0 0 0 0 0 -3.1176 3.6842 0.4646 H 0 0 0 0 0 0 -2.6477 6.1084 0.1287 H 0 0 0 0 0 0 -2.7545 8.6238 0.3535 H 0 0 0 0 0 0 -4.8845 9.6550 1.1682 H 0 0 0 0 0 0 -7.4157 -0.8915 -0.1702 H 0 0 0 0 0 0 -7.6972 0.5095 -1.1658 H 0 0 0 0 0 0 -7.7015 -1.0627 -2.8440 H 0 0 0 0 0 0 -6.0093 -0.6370 -2.8615 H 0 0 0 0 0 0 -5.8469 -2.6699 -1.0772 H 0 0 0 0 0 0 -7.3846 -3.1371 -1.7501 H 0 0 0 0 0 0 -7.3922 -3.7652 -4.2975 H 0 0 0 0 0 0 -6.6672 -2.2212 -4.7006 H 0 0 0 0 0 0 -4.6762 -3.3349 -5.6820 H 0 0 0 0 0 0 -6.1367 -3.9685 -6.4167 H 0 0 0 0 0 0 -3.5306 -4.7083 -4.0161 H 0 0 0 0 0 0 -4.2088 -6.2804 -3.6338 H 0 0 0 0 0 0 -4.7067 -4.6185 -1.8159 H 0 0 0 0 0 0 -6.1738 -5.2553 -2.5348 H 0 0 0 0 0 0 -5.7300 -3.2532 -3.0825 N 0 3 0 0 0 0 -4.8742 -2.7161 -3.1857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03819897 > -92.0691 > 9.64004e-05 > 1 $$$$ ZINC03819897 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -0.7445 -1.6901 1.9682 C 0 0 0 0 0 0 -0.1423 -2.4413 0.9432 C 0 0 0 0 0 0 -0.6357 -2.3578 -0.3734 C 0 0 0 0 0 0 -1.7382 -1.5260 -0.6837 C 0 0 0 0 0 0 -2.3542 -0.7875 0.3584 C 0 0 0 0 0 0 -1.8452 -0.8638 1.6739 C 0 0 0 0 0 0 -3.5020 0.0855 0.1128 C 0 0 0 0 0 0 -4.6413 -0.4777 -0.2943 N 0 0 0 0 0 0 -5.6871 0.3452 -0.4861 C 0 0 0 0 0 0 -5.5956 1.7225 -0.2585 C 0 0 0 0 0 0 -4.3600 2.1963 0.1982 C 0 0 0 0 0 0 -3.3235 1.3769 0.3678 N 0 0 0 0 0 0 -4.1066 3.4902 0.4334 N 0 0 0 0 0 0 -4.9683 4.5205 0.8169 C 0 0 0 0 0 0 -4.6924 5.8764 0.8257 C 0 0 0 0 0 0 -3.5418 6.6027 0.4778 C 0 0 0 0 0 0 -3.6027 8.0027 0.6021 C 0 0 0 0 0 0 -4.8023 8.5834 1.0611 C 0 0 0 0 0 0 -5.8971 7.8650 1.3861 N 0 0 0 0 0 0 -5.8413 6.5264 1.2707 C 0 0 0 0 0 0 -6.8148 5.6234 1.5408 N 0 0 0 0 0 0 -6.7756 3.5356 1.4177 H 0 0 0 0 0 0 -6.2662 4.3928 1.2627 N 0 0 0 0 0 0 -6.9805 -0.2890 -0.9687 C 0 0 0 0 0 0 -6.7844 -1.1101 -2.2557 C 0 0 0 0 0 0 -6.4647 -2.5932 -1.9733 C 0 0 0 0 0 0 -6.4388 -3.2414 -4.3900 C 0 0 0 0 0 0 -5.5808 -3.9115 -5.4801 C 0 0 0 0 0 0 -5.2442 -5.2272 -5.0614 O 0 0 0 0 0 0 -4.4684 -5.2480 -3.8710 C 0 0 0 0 0 0 -5.2999 -4.6313 -2.7323 C 0 0 0 0 0 0 -2.2344 -1.4423 -2.1270 C 0 0 0 0 0 0 -1.3150 -1.8977 -2.9767 F 0 0 0 0 0 0 -3.3142 -2.2079 -2.2862 F 0 0 0 0 0 0 -2.5356 -0.1994 -2.4972 F 0 0 0 0 0 0 -0.3599 -1.7428 2.9779 H 0 0 0 0 0 0 0.7068 -3.0729 1.1660 H 0 0 0 0 0 0 -0.1504 -2.9309 -1.1500 H 0 0 0 0 0 0 -2.3067 -0.2789 2.4576 H 0 0 0 0 0 0 -6.4255 2.3832 -0.4596 H 0 0 0 0 0 0 -3.1176 3.6842 0.4646 H 0 0 0 0 0 0 -2.6477 6.1084 0.1287 H 0 0 0 0 0 0 -2.7545 8.6238 0.3535 H 0 0 0 0 0 0 -4.8845 9.6550 1.1682 H 0 0 0 0 0 0 -7.4157 -0.8915 -0.1702 H 0 0 0 0 0 0 -7.6972 0.5095 -1.1658 H 0 0 0 0 0 0 -7.7015 -1.0627 -2.8440 H 0 0 0 0 0 0 -6.0093 -0.6370 -2.8615 H 0 0 0 0 0 0 -5.8469 -2.6699 -1.0772 H 0 0 0 0 0 0 -7.3846 -3.1371 -1.7501 H 0 0 0 0 0 0 -7.3922 -3.7652 -4.2975 H 0 0 0 0 0 0 -6.6672 -2.2212 -4.7006 H 0 0 0 0 0 0 -4.6762 -3.3349 -5.6820 H 0 0 0 0 0 0 -6.1367 -3.9685 -6.4167 H 0 0 0 0 0 0 -3.5306 -4.7083 -4.0161 H 0 0 0 0 0 0 -4.2088 -6.2804 -3.6338 H 0 0 0 0 0 0 -4.7067 -4.6185 -1.8159 H 0 0 0 0 0 0 -6.1738 -5.2553 -2.5348 H 0 0 0 0 0 0 -5.7300 -3.2532 -3.0825 N 0 3 0 0 0 0 -4.8742 -2.7161 -3.1857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03819897 > -92.0691 > 9.64004e-05 > 1 $$$$ ZINC03820442 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 5.6070 14.3242 2.2361 C 0 0 0 0 0 0 5.7258 13.6894 0.8410 C 0 0 0 0 0 0 4.7967 11.9588 -0.6557 C 0 0 0 0 0 0 4.0064 10.6401 -0.7230 C 0 0 0 0 0 0 4.7443 9.5100 0.0099 C 0 0 0 0 0 0 5.0439 9.9527 1.4522 C 0 0 0 0 0 0 5.8112 11.2862 1.4834 C 0 0 0 0 0 0 3.9570 8.2893 -0.0115 N 0 0 0 0 0 0 4.3659 7.0182 0.1806 C 0 0 0 0 0 0 5.7242 6.6883 0.4262 C 0 0 0 0 0 0 6.1131 5.3451 0.6119 C 0 0 0 0 0 0 5.1147 4.3612 0.5392 C 0 0 0 0 0 0 3.7811 4.6481 0.2979 C 0 0 0 0 0 0 3.3914 5.9948 0.1212 C 0 0 0 0 0 0 3.0407 3.3602 0.2853 C 0 0 0 0 0 0 1.7035 3.1458 0.0718 C 0 0 0 0 0 0 0.8250 4.2981 -0.2021 C 0 0 0 0 0 0 0.1082 4.9126 0.8484 C 0 0 0 0 0 0 -0.7319 6.0125 0.5866 C 0 0 0 0 0 0 -0.8655 6.5005 -0.7272 C 0 0 0 0 0 0 -0.1714 5.8774 -1.7833 C 0 0 0 0 0 0 0.6631 4.7736 -1.5225 C 0 0 0 0 0 0 -0.2923 6.3473 -3.0475 F 0 0 0 0 0 0 -1.6552 7.5734 -0.9701 F 0 0 0 0 0 0 0.9614 1.8559 0.0535 C 0 0 0 0 0 0 1.4714 0.6338 0.2372 N 0 0 0 0 0 0 2.4615 0.4625 0.4207 H 0 0 0 0 0 0 0.4618 -0.3094 0.1448 C 0 0 0 0 0 0 -0.6774 0.4140 -0.1037 C 0 0 0 0 0 0 -0.3534 1.7689 -0.1577 N 0 0 0 0 0 0 4.0838 2.3504 0.5545 C 0 0 0 0 0 0 4.0047 1.1305 0.6600 O 0 0 0 0 0 0 5.2509 2.9891 0.6856 N 0 0 0 0 0 0 4.5682 14.4043 2.5597 H 0 0 0 0 0 0 6.1582 13.7722 2.9977 H 0 0 0 0 0 0 6.0171 15.3357 2.2280 H 0 0 0 0 0 0 6.7738 13.6183 0.5430 H 0 0 0 0 0 0 5.2536 14.3697 0.1294 H 0 0 0 0 0 0 5.7363 11.8572 -1.2028 H 0 0 0 0 0 0 4.2242 12.7398 -1.1596 H 0 0 0 0 0 0 3.8503 10.3631 -1.7677 H 0 0 0 0 0 0 3.0124 10.7837 -0.2951 H 0 0 0 0 0 0 5.6834 9.3199 -0.5140 H 0 0 0 0 0 0 4.1131 10.0472 2.0147 H 0 0 0 0 0 0 5.6259 9.1874 1.9684 H 0 0 0 0 0 0 6.8014 11.1533 1.0430 H 0 0 0 0 0 0 5.9687 11.5706 2.5240 H 0 0 0 0 0 0 2.9841 8.3770 -0.2808 H 0 0 0 0 0 0 6.4859 7.4505 0.4712 H 0 0 0 0 0 0 7.1453 5.0866 0.7986 H 0 0 0 0 0 0 2.3651 6.2626 -0.0591 H 0 0 0 0 0 0 0.1972 4.5319 1.8561 H 0 0 0 0 0 0 -1.2811 6.4787 1.3911 H 0 0 0 0 0 0 1.1837 4.2947 -2.3386 H 0 0 0 0 0 0 0.6281 -1.3711 0.2582 H 0 0 0 0 0 0 -1.6930 0.0724 -0.2459 H 0 0 0 0 0 0 6.1269 2.5261 0.8717 H 0 0 0 0 0 0 5.0731 12.3549 0.7528 N 0 3 0 0 0 0 4.1704 12.4476 1.1997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 58 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 7 58 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03820442 > 58.4009 > 7.11156e-05 > 1 $$$$ ZINC03820442 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 5.9955 14.2906 2.2315 C 0 0 0 0 0 0 5.7770 13.7256 0.8185 C 0 0 0 0 0 0 4.5092 12.0692 -0.5031 C 0 0 0 0 0 0 3.7255 10.7432 -0.4603 C 0 0 0 0 0 0 4.6161 9.5852 0.0152 C 0 0 0 0 0 0 5.2277 9.9541 1.3780 C 0 0 0 0 0 0 5.9847 11.2944 1.3106 C 0 0 0 0 0 0 3.8604 8.3419 0.0867 N 0 0 0 0 0 0 4.3296 7.0758 0.0553 C 0 0 0 0 0 0 5.7195 6.7941 -0.0039 C 0 0 0 0 0 0 6.1830 5.4636 -0.0477 C 0 0 0 0 0 0 5.2251 4.4389 -0.0373 C 0 0 0 0 0 0 3.8596 4.6743 0.0163 C 0 0 0 0 0 0 3.3956 6.0102 0.0701 C 0 0 0 0 0 0 3.1820 3.3504 -0.0039 C 0 0 0 0 0 0 1.8417 3.0585 0.0152 C 0 0 0 0 0 0 0.8816 4.1726 0.0609 C 0 0 0 0 0 0 0.3775 4.6274 1.2996 C 0 0 0 0 0 0 -0.5532 5.6844 1.3401 C 0 0 0 0 0 0 -0.9911 6.2878 0.1457 C 0 0 0 0 0 0 -0.5059 5.8254 -1.0933 C 0 0 0 0 0 0 0.4200 4.7650 -1.1357 C 0 0 0 0 0 0 -0.9219 6.3990 -2.2457 F 0 0 0 0 0 0 -1.8742 7.3116 0.1928 F 0 0 0 0 0 0 1.1919 1.7074 -0.0173 C 0 0 0 0 0 0 -0.1340 1.5104 -0.0129 N 0 0 0 0 0 0 -0.8258 2.2536 0.0139 H 0 0 0 0 0 0 -0.4039 0.1622 -0.0525 C 0 0 0 0 0 0 0.8111 -0.4802 -0.0826 C 0 0 0 0 0 0 4.2958 2.3837 -0.0584 C 0 0 0 0 0 0 4.2573 1.1561 -0.0813 O 0 0 0 0 0 0 5.4412 3.0691 -0.0789 N 0 0 0 0 0 0 5.0628 14.3544 2.7939 H 0 0 0 0 0 0 6.7049 13.7032 2.8149 H 0 0 0 0 0 0 6.4028 15.3018 2.1757 H 0 0 0 0 0 0 6.7255 13.6714 0.2801 H 0 0 0 0 0 0 5.1588 14.4402 0.2713 H 0 0 0 0 0 0 5.2959 12.0107 -1.2582 H 0 0 0 0 0 0 3.8356 12.8692 -0.8162 H 0 0 0 0 0 0 3.3328 10.5241 -1.4554 H 0 0 0 0 0 0 2.8576 10.8487 0.1933 H 0 0 0 0 0 0 5.4167 9.4547 -0.7160 H 0 0 0 0 0 0 4.4453 10.0084 2.1372 H 0 0 0 0 0 0 5.9106 9.1711 1.7112 H 0 0 0 0 0 0 6.8523 11.1957 0.6551 H 0 0 0 0 0 0 6.3706 11.5253 2.3038 H 0 0 0 0 0 0 2.8521 8.4288 0.0536 H 0 0 0 0 0 0 6.4521 7.5858 -0.0202 H 0 0 0 0 0 0 7.2412 5.2479 -0.0933 H 0 0 0 0 0 0 2.3453 6.2405 0.1182 H 0 0 0 0 0 0 0.7128 4.1830 2.2274 H 0 0 0 0 0 0 -0.9323 6.0422 2.2875 H 0 0 0 0 0 0 0.7868 4.4288 -2.0958 H 0 0 0 0 0 0 -1.4121 -0.2409 -0.0576 H 0 0 0 0 0 0 1.0599 -1.5352 -0.1185 H 0 0 0 0 0 0 6.3597 2.6503 -0.1179 H 0 0 0 0 0 0 5.1074 12.3959 0.8213 N 0 3 0 0 0 0 4.3349 12.4708 1.4698 H 0 0 0 0 0 0 1.7655 0.5035 -0.0601 N 0 3 0 0 0 0 2.7855 0.3734 -0.0764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 53 1 0 0 0 25 26 1 0 0 0 25 59 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC03820442 > 111.146 > 0.000129039 > 1 $$$$ ZINC03820728 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.4654 -0.2643 -1.9233 C 0 0 0 0 0 0 0.6072 -1.0190 -0.9183 C 0 0 0 0 0 0 0.5503 -2.4274 -0.9974 C 0 0 0 0 0 0 -0.1924 -3.1798 -0.0631 C 0 0 0 0 0 0 -0.9038 -2.5043 0.9547 C 0 0 0 0 0 0 -0.8572 -1.0999 1.0383 C 0 0 0 0 0 0 -0.1152 -0.3475 0.1035 C 0 0 0 0 0 0 -0.1139 1.1509 0.2234 C 0 0 0 0 0 0 0.6327 1.7011 1.0316 O 0 0 0 0 0 0 -0.9554 1.8307 -0.5850 N 0 0 0 0 0 0 -1.9489 1.2449 -1.4874 C 0 0 0 0 0 0 -2.8363 2.4081 -1.9358 C 0 0 0 0 0 0 -1.9442 3.6347 -1.7902 C 0 0 0 0 0 0 -1.0263 3.2895 -0.6159 C 0 0 0 0 0 0 -0.2410 -4.6758 -0.1845 C 0 0 0 0 0 0 -0.1223 -5.2317 -1.2725 O 0 0 0 0 0 0 -0.3623 -5.3375 0.9693 N 0 0 0 0 0 0 -0.5705 -6.7673 1.1687 C 0 0 1 0 0 0 0.3238 -7.2891 0.8220 H 0 0 0 0 0 0 -0.7515 -7.0389 2.6784 C 0 0 0 0 0 0 -1.3024 -5.9120 3.3612 O 0 0 0 0 0 0 -1.7212 -7.2774 0.3372 C 0 0 0 0 0 0 -2.8331 -6.5427 0.1368 N 0 0 0 0 0 0 -2.9441 -5.6027 0.4790 H 0 0 0 0 0 0 -3.6897 -7.2972 -0.6400 C 0 0 0 0 0 0 -4.9642 -7.0777 -1.1904 C 0 0 0 0 0 0 -5.5602 -8.1069 -1.9476 C 0 0 0 0 0 0 -4.8835 -9.3296 -2.1412 C 0 0 0 0 0 0 -3.6065 -9.5382 -1.5827 C 0 0 0 0 0 0 -2.9868 -8.5244 -0.8251 C 0 0 0 0 0 0 -1.7606 -8.5045 -0.1806 N 0 0 0 0 0 0 -5.7545 -10.7931 -3.2237 Br 0 0 0 0 0 0 2.1849 0.3742 -1.4091 H 0 0 0 0 0 0 2.0296 -0.9493 -2.5569 H 0 0 0 0 0 0 0.8526 0.3594 -2.5733 H 0 0 0 0 0 0 1.0900 -2.9477 -1.7774 H 0 0 0 0 0 0 -1.4932 -3.0505 1.6770 H 0 0 0 0 0 0 -1.3998 -0.5919 1.8234 H 0 0 0 0 0 0 -1.4426 0.7988 -2.3438 H 0 0 0 0 0 0 -2.5364 0.4642 -1.0015 H 0 0 0 0 0 0 -3.6918 2.4968 -1.2643 H 0 0 0 0 0 0 -3.2210 2.2811 -2.9485 H 0 0 0 0 0 0 -2.5087 4.5542 -1.6297 H 0 0 0 0 0 0 -1.3485 3.7641 -2.6952 H 0 0 0 0 0 0 -1.4494 3.6422 0.3261 H 0 0 0 0 0 0 -0.0387 3.7405 -0.7287 H 0 0 0 0 0 0 -0.4461 -4.8068 1.8245 H 0 0 0 0 0 0 -1.3532 -7.9349 2.8432 H 0 0 0 0 0 0 0.2251 -7.2372 3.1223 H 0 0 0 0 0 0 -1.4421 -6.1496 4.2682 H 0 0 0 0 0 0 -5.4784 -6.1409 -1.0417 H 0 0 0 0 0 0 -6.5387 -7.9681 -2.3863 H 0 0 0 0 0 0 -3.0940 -10.4736 -1.7349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03820728 > 18_R_17_20_22_19 > 0.894264 > 5.78604e-05 > 1 > 18_R_17_20_22_19 $$$$ ZINC03820728 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.2491 -0.1013 -1.2285 C 0 0 0 0 0 0 1.1935 -0.8807 -0.4584 C 0 0 0 0 0 0 1.3462 -2.2784 -0.3270 C 0 0 0 0 0 0 0.3971 -3.0512 0.3741 C 0 0 0 0 0 0 -0.7028 -2.4051 0.9801 C 0 0 0 0 0 0 -0.8627 -1.0124 0.8547 C 0 0 0 0 0 0 0.0671 -0.2396 0.1235 C 0 0 0 0 0 0 -0.1333 1.2503 0.0210 C 0 0 0 0 0 0 0.6752 2.0140 0.5488 O 0 0 0 0 0 0 -1.2097 1.6919 -0.6684 N 0 0 0 0 0 0 -2.1375 0.8734 -1.4535 C 0 0 0 0 0 0 -3.1891 1.8401 -2.0034 C 0 0 0 0 0 0 -2.4875 3.1913 -2.0157 C 0 0 0 0 0 0 -1.5099 3.1124 -0.8422 C 0 0 0 0 0 0 0.5921 -4.5338 0.5082 C 0 0 0 0 0 0 1.7134 -5.0413 0.5101 O 0 0 0 0 0 0 -0.5227 -5.2588 0.5581 N 0 0 0 0 0 0 -0.5833 -6.6949 0.7307 C 0 0 1 0 0 0 0.2172 -7.1646 0.1554 H 0 0 0 0 0 0 -0.4252 -7.0730 2.2242 C 0 0 0 0 0 0 -1.1089 -6.1846 3.0985 O 0 0 0 0 0 0 -1.8918 -7.1163 0.1182 C 0 0 0 0 0 0 -2.9818 -6.3409 0.0757 N 0 0 0 0 0 0 -1.3109 -9.0189 -0.5312 H 0 0 0 0 0 0 -3.9050 -7.1406 -0.5701 C 0 0 0 0 0 0 -5.2499 -6.8919 -0.9117 C 0 0 0 0 0 0 -6.0071 -7.8755 -1.5858 C 0 0 0 0 0 0 -5.4269 -9.1156 -1.9253 C 0 0 0 0 0 0 -4.0852 -9.3860 -1.5946 C 0 0 0 0 0 0 -3.3398 -8.4017 -0.9224 C 0 0 0 0 0 0 -2.0377 -8.3256 -0.4563 N 0 0 0 0 0 0 -6.5214 -10.5096 -2.8887 Br 0 0 0 0 0 0 2.7663 0.5936 -0.5657 H 0 0 0 0 0 0 2.9974 -0.7640 -1.6638 H 0 0 0 0 0 0 1.7957 0.4675 -2.0406 H 0 0 0 0 0 0 2.2022 -2.7727 -0.7657 H 0 0 0 0 0 0 -1.4224 -2.9693 1.5572 H 0 0 0 0 0 0 -1.7037 -0.5314 1.3338 H 0 0 0 0 0 0 -1.5881 0.3965 -2.2671 H 0 0 0 0 0 0 -2.6105 0.0894 -0.8624 H 0 0 0 0 0 0 -4.0421 1.8784 -1.3240 H 0 0 0 0 0 0 -3.5608 1.5465 -2.9859 H 0 0 0 0 0 0 -3.1794 4.0306 -1.9343 H 0 0 0 0 0 0 -1.9320 3.3074 -2.9476 H 0 0 0 0 0 0 -1.9682 3.4872 0.0742 H 0 0 0 0 0 0 -0.6123 3.7041 -1.0324 H 0 0 0 0 0 0 -1.4303 -4.8164 0.5229 H 0 0 0 0 0 0 -0.7460 -8.1007 2.3990 H 0 0 0 0 0 0 0.6331 -7.0261 2.4856 H 0 0 0 0 0 0 -0.8756 -6.3854 3.9925 H 0 0 0 0 0 0 -5.6888 -5.9422 -0.6496 H 0 0 0 0 0 0 -7.0383 -7.6834 -1.8464 H 0 0 0 0 0 0 -3.6519 -10.3371 -1.8595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 25 1 0 0 0 24 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03820728 > 18_R_17_20_22_19 > 9.82921 > 9.51281e-05 > 1 > 18_R_17_20_22_19 $$$$ ZINC03828555 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.3091 -2.8813 -1.0031 C 0 0 0 0 0 0 -1.1748 -2.0857 -0.5079 N 0 0 0 0 0 0 -0.0101 -2.7683 -0.0257 C 0 0 0 0 0 0 0.0916 -4.1807 -0.0092 C 0 0 0 0 0 0 1.2567 -4.8098 0.4713 C 0 0 0 0 0 0 2.3358 -4.0311 0.9414 C 0 0 0 0 0 0 2.2394 -2.6270 0.9268 C 0 0 0 0 0 0 1.0757 -1.9939 0.4480 C 0 0 0 0 0 0 1.0170 -0.5992 0.4497 N 0 0 0 0 0 0 -0.0183 0.0176 0.0227 C 0 0 0 0 0 0 -1.2499 -0.7243 -0.5239 C 0 0 0 0 0 0 -2.2270 -0.0962 -0.9478 O 0 0 0 0 0 0 0.0207 1.5062 0.0535 C 0 0 0 0 0 0 -1.0453 2.3664 0.1748 C 0 0 0 0 0 0 -0.6307 3.6893 0.1546 N 0 0 0 0 0 0 0.7502 3.7199 0.0496 C 0 0 0 0 0 0 1.1819 2.3623 -0.0185 C 0 0 0 0 0 0 2.5753 2.1423 -0.1461 C 0 0 0 0 0 0 3.5071 3.2045 -0.1993 C 0 0 0 0 0 0 3.0368 4.5361 -0.1262 C 0 0 0 0 0 0 1.6581 4.7939 -0.0050 C 0 0 0 0 0 0 4.9602 2.8818 -0.3265 C 0 0 0 0 0 0 5.3907 1.7319 -0.4183 O 0 0 0 0 0 0 5.7436 3.9736 -0.3341 O 0 0 0 0 0 0 7.1481 3.8139 -0.4381 C 0 0 0 0 0 0 -1.5178 4.8339 0.2231 C 0 0 0 0 0 0 -2.0100 5.2222 -1.1812 C 0 0 0 0 0 0 -2.9659 6.4251 -1.1714 C 0 0 0 0 0 0 -3.9143 5.9790 -2.9399 H 0 0 0 0 0 0 -4.0511 7.5575 -2.4976 H 0 0 0 0 0 0 3.7784 -4.7714 1.5371 Cl 0 0 0 0 0 0 1.3348 -6.5352 0.4721 Cl 0 0 0 0 0 0 -2.6820 -3.5376 -0.2162 H 0 0 0 0 0 0 -3.1600 -2.2901 -1.3443 H 0 0 0 0 0 0 -1.9977 -3.4972 -1.8473 H 0 0 0 0 0 0 -0.7103 -4.8115 -0.3607 H 0 0 0 0 0 0 3.0688 -2.0354 1.2871 H 0 0 0 0 0 0 -2.0944 2.1185 0.2650 H 0 0 0 0 0 0 2.9383 1.1245 -0.1970 H 0 0 0 0 0 0 3.7306 5.3655 -0.1583 H 0 0 0 0 0 0 1.3131 5.8130 0.0582 H 0 0 0 0 0 0 7.6359 4.7884 -0.4279 H 0 0 0 0 0 0 7.5356 3.2298 0.3978 H 0 0 0 0 0 0 7.4142 3.3087 -1.3676 H 0 0 0 0 0 0 -2.3557 4.5829 0.8759 H 0 0 0 0 0 0 -0.9894 5.6612 0.6996 H 0 0 0 0 0 0 -1.1421 5.4393 -1.8072 H 0 0 0 0 0 0 -2.5035 4.3578 -1.6300 H 0 0 0 0 0 0 -3.8344 6.2085 -0.5463 H 0 0 0 0 0 0 -2.4703 7.2941 -0.7341 H 0 0 0 0 0 0 -3.4247 6.7646 -2.5335 N 0 3 0 0 0 0 -2.6337 6.9983 -3.1178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 51 1 0 0 0 30 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03828555 > 65.7692 > 9.41937e-05 > 1 $$$$ ZINC03832554 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 2.4366 0.9673 0.9140 C 0 0 0 0 0 0 2.0095 -0.3741 0.8547 C 0 0 0 0 0 0 1.2323 -0.8101 -0.2343 C 0 0 0 0 0 0 0.8787 0.0821 -1.2649 C 0 0 0 0 0 0 1.3079 1.4230 -1.2057 C 0 0 0 0 0 0 2.1042 1.8668 -0.1274 C 0 0 0 0 0 0 2.4635 3.2410 -0.0788 N 0 0 0 0 0 0 3.6918 3.7987 0.1189 C 0 0 0 0 0 0 5.1248 2.9303 0.1959 S 0 0 0 0 0 0 3.5133 5.1476 0.2091 N 0 0 0 0 0 0 4.3790 6.1729 0.3781 C 0 0 0 0 0 0 5.6012 6.0793 0.4698 O 0 0 0 0 0 0 3.7155 7.5707 0.4513 C 0 0 0 0 0 0 2.9606 7.8796 -0.8732 C 0 0 0 0 0 0 2.2887 9.2677 -0.7954 C 0 0 0 0 0 0 3.3654 10.3514 -0.5827 C 0 0 0 0 0 0 4.1128 10.0732 0.7372 C 0 0 0 0 0 0 4.7824 8.6844 0.6670 C 0 0 0 0 0 0 3.1175 10.1059 1.9146 C 0 0 0 0 0 0 2.0409 9.0224 1.7001 C 0 0 0 0 0 0 1.2884 9.2946 0.3800 C 0 0 0 0 0 0 2.7110 7.6327 1.6379 C 0 0 0 0 0 0 0.6798 -2.5143 -0.2924 S 0 0 0 0 0 0 -0.0307 -2.7765 -1.5529 O 0 0 0 0 0 0 1.7689 -3.3909 0.1611 O 0 0 0 0 0 0 -0.5062 -2.6352 0.9455 N 0 0 0 0 0 0 -1.6513 -1.8608 0.9975 C 0 0 0 0 0 0 -1.8037 -0.6331 0.4947 N 0 0 0 0 0 0 -3.0801 -0.1154 0.7260 C 0 0 0 0 0 0 -3.8904 -0.9639 1.4365 C 0 0 0 0 0 0 -3.0787 -2.4532 1.8353 S 0 0 0 0 0 0 3.0266 1.2969 1.7576 H 0 0 0 0 0 0 2.2702 -1.0726 1.6363 H 0 0 0 0 0 0 0.2727 -0.2685 -2.0877 H 0 0 0 0 0 0 1.0291 2.0999 -1.9999 H 0 0 0 0 0 0 1.7105 3.8638 -0.3168 H 0 0 0 0 0 0 2.5666 5.4743 0.1628 H 0 0 0 0 0 0 3.6546 7.8507 -1.7156 H 0 0 0 0 0 0 2.2003 7.1268 -1.0824 H 0 0 0 0 0 0 1.7583 9.4670 -1.7276 H 0 0 0 0 0 0 2.9076 11.3414 -0.5565 H 0 0 0 0 0 0 4.0658 10.3608 -1.4192 H 0 0 0 0 0 0 4.8778 10.8361 0.8881 H 0 0 0 0 0 0 5.3453 8.4999 1.5839 H 0 0 0 0 0 0 5.5163 8.6705 -0.1411 H 0 0 0 0 0 0 3.6412 9.9402 2.8573 H 0 0 0 0 0 0 2.6548 11.0909 1.9911 H 0 0 0 0 0 0 1.3353 9.0483 2.5317 H 0 0 0 0 0 0 0.7883 10.2633 0.4256 H 0 0 0 0 0 0 0.5026 8.5534 0.2292 H 0 0 0 0 0 0 1.9381 6.8694 1.5463 H 0 0 0 0 0 0 3.2279 7.4283 2.5777 H 0 0 0 0 0 0 -0.5728 -3.5536 1.3480 H 0 0 0 0 0 0 -3.3247 0.8682 0.3509 H 0 0 0 0 0 0 -4.9122 -0.8053 1.7464 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 M END > ZINC03832554 > 10.2408 > 8.70181e-05 > 1 $$$$ ZINC03839388 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -3.4014 0.7467 0.3758 C 0 0 0 0 0 0 -2.0679 0.4718 -0.0363 O 0 0 0 0 0 0 -1.8564 -0.5885 -0.8939 C 0 0 0 0 0 0 -2.9059 -1.3358 -1.4848 C 0 0 0 0 0 0 -2.6219 -2.4094 -2.3478 C 0 0 0 0 0 0 -1.2890 -2.7522 -2.6287 C 0 0 0 0 0 0 -0.2383 -2.0176 -2.0509 C 0 0 0 0 0 0 -0.5127 -0.9296 -1.1885 C 0 0 0 0 0 0 0.6104 -0.1168 -0.5493 C 0 0 1 0 0 0 0.4152 -0.1176 0.5257 H 0 0 0 0 0 0 2.0516 -0.5833 -0.7549 C 0 0 0 0 0 0 2.8461 0.6432 -0.3006 C 0 0 0 0 0 0 0.6732 1.3372 -1.0294 C 0 0 0 0 0 0 2.0313 2.9265 0.3230 C 0 0 0 0 0 0 3.4190 3.5742 0.4791 C 0 0 0 0 0 0 3.4127 4.7296 1.4891 C 0 0 0 0 0 0 4.8066 5.3659 1.6544 C 0 0 0 0 0 0 4.8033 6.4577 2.6528 N 0 0 0 0 0 0 4.5649 7.7326 2.2084 C 0 0 0 0 0 0 4.3006 8.0155 1.0370 O 0 0 0 0 0 0 4.6237 8.7720 3.2435 C 0 0 0 0 0 0 4.8713 8.4749 4.5391 C 0 0 0 0 0 0 4.8906 9.6116 5.4146 C 0 0 0 0 0 0 4.6330 10.8068 4.6691 C 0 0 0 0 0 0 4.3817 10.4658 2.9443 S 0 0 0 0 0 0 4.6085 12.0373 5.3379 C 0 0 0 0 0 0 4.8393 12.0302 6.7216 C 0 0 0 0 0 0 5.0813 10.8024 7.3612 C 0 0 0 0 0 0 5.1065 9.6108 6.7296 N 0 0 0 0 0 0 5.0764 7.1251 4.8822 N 0 0 0 0 0 0 5.2542 6.9074 5.8551 H 0 0 0 0 0 0 5.0348 6.1278 3.9733 C 0 0 0 0 0 0 5.1862 4.9674 4.3485 O 0 0 0 0 0 0 -4.0239 1.0546 -0.4655 H 0 0 0 0 0 0 -3.8558 -0.1165 0.8645 H 0 0 0 0 0 0 -3.3959 1.5651 1.0957 H 0 0 0 0 0 0 -3.9442 -1.1103 -1.2936 H 0 0 0 0 0 0 -3.4298 -2.9752 -2.7904 H 0 0 0 0 0 0 -1.0746 -3.5840 -3.2856 H 0 0 0 0 0 0 0.7707 -2.3209 -2.2832 H 0 0 0 0 0 0 2.2937 -1.4877 -0.1939 H 0 0 0 0 0 0 2.2612 -0.7696 -1.8093 H 0 0 0 0 0 0 2.9759 0.5989 0.7831 H 0 0 0 0 0 0 3.8412 0.6802 -0.7469 H 0 0 0 0 0 0 0.5718 1.3705 -2.1158 H 0 0 0 0 0 0 -0.1296 1.9495 -0.6155 H 0 0 0 0 0 0 1.3236 3.6953 0.0058 H 0 0 0 0 0 0 1.6721 2.5546 1.2850 H 0 0 0 0 0 0 4.1503 2.8335 0.8063 H 0 0 0 0 0 0 3.7665 3.9489 -0.4853 H 0 0 0 0 0 0 2.7004 5.4934 1.1711 H 0 0 0 0 0 0 3.0638 4.3649 2.4572 H 0 0 0 0 0 0 5.5343 4.6006 1.9327 H 0 0 0 0 0 0 5.1661 5.7274 0.6886 H 0 0 0 0 0 0 4.4186 12.9570 4.8028 H 0 0 0 0 0 0 4.8339 12.9500 7.2917 H 0 0 0 0 0 0 5.2617 10.7747 8.4265 H 0 0 0 0 0 0 2.0290 1.8283 -0.6768 N 0 3 1 0 0 0 2.4138 2.2072 -1.5318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 58 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 58 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03839388 > 9_R_13_8_11_10 > 58_S_13_12_14_59 > 4.61132 > 9.55654e-05 > 1 > 9_R_13_8_11_10 > 58_S_13_12_14_59 $$$$ ZINC03839826 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.9258 -2.9057 -0.4706 C 0 0 0 0 0 0 -2.6262 -2.4208 -0.1587 O 0 0 0 0 0 0 -2.4887 -1.0928 0.1698 C 0 0 0 0 0 0 -1.2052 -0.6783 0.5688 C 0 0 0 0 0 0 -0.9484 0.6665 0.9055 C 0 0 0 0 0 0 -2.0129 1.5936 0.8772 C 0 0 0 0 0 0 -3.3265 1.2055 0.4756 C 0 0 0 0 0 0 -3.5390 -0.1446 0.1199 C 0 0 0 0 0 0 -4.1422 2.3771 0.5394 C 0 0 0 0 0 0 -3.3838 3.4269 0.9705 C 0 0 0 0 0 0 -2.0945 2.9498 1.1743 N 0 0 0 0 0 0 -1.3717 3.5405 1.5601 H 0 0 0 0 0 0 -6.1031 2.4623 0.0735 Br 0 0 0 0 0 0 0.4618 1.0850 1.2809 C 0 0 0 0 0 0 1.0142 1.7102 -1.0945 C 0 0 0 0 0 0 2.1712 1.7944 -2.1211 C 0 0 0 0 0 0 3.1246 3.0054 -1.9474 C 0 0 0 0 0 0 4.4688 2.6714 -1.4730 N 0 0 0 0 0 0 4.7732 2.3539 -0.1603 C 0 0 0 0 0 0 6.1085 2.4346 0.2087 N 0 0 0 0 0 0 6.8428 2.7254 -0.4206 H 0 0 0 0 0 0 6.5474 2.1745 1.4546 C 0 0 0 0 0 0 7.9065 2.2870 1.8147 C 0 0 0 0 0 0 8.2983 2.0019 3.1382 C 0 0 0 0 0 0 7.3413 1.6075 4.0956 C 0 0 0 0 0 0 5.9834 1.4956 3.7343 C 0 0 0 0 0 0 5.5861 1.7805 2.4119 C 0 0 0 0 0 0 4.1487 1.6729 1.9679 C 0 0 0 0 0 0 3.2605 1.2807 2.7208 O 0 0 0 0 0 0 3.8234 1.9959 0.6486 N 0 0 0 0 0 0 -3.8748 -3.9781 -0.6595 H 0 0 0 0 0 0 -4.6198 -2.7504 0.3568 H 0 0 0 0 0 0 -4.3233 -2.4322 -1.3692 H 0 0 0 0 0 0 -0.4226 -1.4232 0.6107 H 0 0 0 0 0 0 -4.5387 -0.4198 -0.1817 H 0 0 0 0 0 0 -3.6685 4.4553 1.1538 H 0 0 0 0 0 0 0.8183 0.4519 2.0955 H 0 0 0 0 0 0 0.4780 2.1074 1.6604 H 0 0 0 0 0 0 0.1687 1.1938 -1.5524 H 0 0 0 0 0 0 0.6620 2.7112 -0.8407 H 0 0 0 0 0 0 2.7212 0.8543 -2.1888 H 0 0 0 0 0 0 1.7046 1.9106 -3.1013 H 0 0 0 0 0 0 3.2453 3.4970 -2.9142 H 0 0 0 0 0 0 2.6857 3.7598 -1.2918 H 0 0 0 0 0 0 5.1880 2.8982 -2.1486 H 0 0 0 0 0 0 8.6580 2.5879 1.0986 H 0 0 0 0 0 0 9.3377 2.0856 3.4236 H 0 0 0 0 0 0 7.6496 1.3903 5.1092 H 0 0 0 0 0 0 5.2487 1.1926 4.4677 H 0 0 0 0 0 0 1.3892 0.9729 0.1342 N 0 3 0 0 0 0 1.5346 -0.0020 -0.0737 H 0 0 0 0 0 0 2.2965 1.3505 0.4486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 14 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 35 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 30 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 30 1 0 0 0 28 29 2 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03839826 > -31.0962 > 9.51537e-05 > 1 $$$$ ZINC03839879 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.4449 5.8254 -2.0020 C 0 0 0 0 0 0 0.3648 5.3063 -0.5655 C 0 0 0 0 0 0 1.1958 6.1208 0.2535 O 0 0 0 0 0 0 1.3321 5.6597 1.5392 C 0 0 0 0 0 0 0.3188 5.8570 2.5084 C 0 0 0 0 0 0 0.5109 5.3833 3.8228 C 0 0 0 0 0 0 1.7092 4.7393 4.1796 C 0 0 0 0 0 0 2.7254 4.5661 3.2240 C 0 0 0 0 0 0 2.5449 5.0314 1.9054 C 0 0 0 0 0 0 3.6569 4.8838 0.8845 C 0 0 0 0 0 0 4.7053 6.2731 -0.9134 C 0 0 0 0 0 0 5.0658 7.7174 -1.3407 C 0 0 0 0 0 0 6.4576 8.2328 -0.8943 C 0 0 0 0 0 0 6.4580 9.0873 0.2948 N 0 0 0 0 0 0 6.4576 8.6072 1.5933 C 0 0 0 0 0 0 6.9539 9.4574 2.5714 N 0 0 0 0 0 0 7.3254 10.3752 2.3751 H 0 0 0 0 0 0 7.0369 9.1185 3.8713 C 0 0 0 0 0 0 7.5546 9.9947 4.8480 C 0 0 0 0 0 0 7.6123 9.5768 6.1928 C 0 0 0 0 0 0 7.1569 8.2942 6.5606 C 0 0 0 0 0 0 6.6407 7.4195 5.5832 C 0 0 0 0 0 0 6.5822 7.8320 4.2362 C 0 0 0 0 0 0 6.0355 6.9387 3.1504 C 0 0 0 0 0 0 5.5876 5.8237 3.3997 O 0 0 0 0 0 0 6.0010 7.4176 1.8376 N 0 0 0 0 0 0 2.0003 4.0467 6.1815 I 0 0 0 0 0 0 -0.9669 6.5926 2.1751 C 0 0 0 0 0 0 0.1035 6.8593 -2.0634 H 0 0 0 0 0 0 1.4628 5.7807 -2.3872 H 0 0 0 0 0 0 -0.1870 5.2308 -2.6629 H 0 0 0 0 0 0 0.6925 4.2659 -0.5271 H 0 0 0 0 0 0 -0.6699 5.3310 -0.2238 H 0 0 0 0 0 0 -0.2559 5.5219 4.5720 H 0 0 0 0 0 0 3.6481 4.0880 3.5233 H 0 0 0 0 0 0 4.5210 4.3687 1.3080 H 0 0 0 0 0 0 3.2830 4.2746 0.0605 H 0 0 0 0 0 0 5.5925 5.6377 -0.9168 H 0 0 0 0 0 0 4.0131 5.8506 -1.6436 H 0 0 0 0 0 0 5.0873 7.7095 -2.4322 H 0 0 0 0 0 0 4.2762 8.4266 -1.0869 H 0 0 0 0 0 0 7.1537 7.4030 -0.7549 H 0 0 0 0 0 0 6.8801 8.8312 -1.7031 H 0 0 0 0 0 0 6.7370 10.0372 0.0845 H 0 0 0 0 0 0 7.9092 10.9824 4.5901 H 0 0 0 0 0 0 8.0075 10.2412 6.9485 H 0 0 0 0 0 0 7.2038 7.9799 7.5943 H 0 0 0 0 0 0 6.2906 6.4354 5.8638 H 0 0 0 0 0 0 -1.7410 5.8868 1.8733 H 0 0 0 0 0 0 -1.3333 7.1427 3.0427 H 0 0 0 0 0 0 -0.8189 7.3122 1.3696 H 0 0 0 0 0 0 4.0527 6.2213 0.4089 N 0 3 0 0 0 0 4.7117 6.6205 1.0923 H 0 0 0 0 0 0 3.2118 6.7818 0.4074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 26 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 26 1 0 0 0 24 25 2 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03839879 > -43.0688 > 9.20815e-05 > 1 $$$$ ZINC03841066 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -2.6478 3.2327 -0.3317 C 0 0 0 0 0 0 -2.8446 1.7565 0.1180 C 0 0 1 0 0 0 -2.1113 0.8153 -0.8752 C 0 0 0 0 0 0 -0.5857 0.8432 -0.7424 C 0 0 0 0 0 0 -0.1664 0.4296 0.6724 C 0 0 2 0 0 0 -0.5539 -0.5753 0.8528 H 0 0 0 0 0 0 -0.7234 1.3775 1.7809 C 0 0 1 0 0 0 -2.2850 1.5061 1.5785 C 0 0 1 0 0 0 -2.6440 0.4996 1.8037 H 0 0 0 0 0 0 -3.0014 2.4048 2.6232 C 0 0 0 0 0 0 -4.4753 2.3068 2.4676 C 0 0 0 0 0 0 -5.1030 1.8554 1.3388 C 0 0 0 0 0 0 -6.4864 1.7405 1.4946 N 0 0 0 0 0 0 -6.9123 2.1351 2.6977 C 0 0 0 0 0 0 -5.6010 2.6654 3.7499 S 0 0 0 0 0 0 -8.3152 2.1121 3.1134 C 0 0 0 0 0 0 -8.7955 2.8252 4.2570 C 0 0 0 0 0 0 -10.1438 2.6764 4.4602 C 0 0 0 0 0 0 -10.8670 1.6515 3.2535 S 0 0 0 0 0 0 -9.3237 1.4303 2.4803 C 0 0 0 0 0 0 -4.3906 1.4106 0.0793 C 0 0 1 0 0 0 -4.4592 0.3210 0.0811 H 0 0 0 0 0 0 -5.1194 1.9073 -1.2014 C 0 0 0 0 0 0 -6.3074 1.0300 -1.6019 C 0 0 0 0 0 0 -6.0886 -0.0744 -2.0952 O 0 0 0 0 0 0 -7.5268 1.5549 -1.3909 N 0 0 0 0 0 0 -8.8130 1.0020 -1.6322 C 0 0 0 0 0 0 -9.0503 -0.1142 -2.4704 C 0 0 0 0 0 0 -10.3606 -0.5967 -2.6563 C 0 0 0 0 0 0 -11.4445 0.0310 -2.0141 C 0 0 0 0 0 0 -11.2176 1.1481 -1.1890 C 0 0 0 0 0 0 -9.9089 1.6336 -1.0050 C 0 0 0 0 0 0 -0.4693 0.6831 3.1481 C 0 0 0 0 0 0 0.0091 2.7585 1.7949 C 0 0 0 0 0 0 1.3386 2.6356 2.2516 O 0 0 0 0 0 0 1.2475 0.3287 0.7120 O 0 0 0 0 0 0 -2.9493 3.3933 -1.3658 H 0 0 0 0 0 0 -3.2327 3.9233 0.2758 H 0 0 0 0 0 0 -1.6190 3.5662 -0.2930 H 0 0 0 0 0 0 -2.3770 1.0548 -1.9048 H 0 0 0 0 0 0 -2.4408 -0.2140 -0.7239 H 0 0 0 0 0 0 -0.1927 1.8264 -0.9997 H 0 0 0 0 0 0 -0.1605 0.1525 -1.4716 H 0 0 0 0 0 0 -2.7394 2.1118 3.6386 H 0 0 0 0 0 0 -2.7056 3.4477 2.5196 H 0 0 0 0 0 0 -8.1470 3.4205 4.8834 H 0 0 0 0 0 0 -10.7568 3.1024 5.2422 H 0 0 0 0 0 0 -9.2331 0.8020 1.6042 H 0 0 0 0 0 0 -5.4152 2.9520 -1.1020 H 0 0 0 0 0 0 -4.4540 1.8623 -2.0613 H 0 0 0 0 0 0 -7.5188 2.4176 -0.8698 H 0 0 0 0 0 0 -8.2446 -0.6162 -2.9845 H 0 0 0 0 0 0 -10.5313 -1.4515 -3.2944 H 0 0 0 0 0 0 -12.4484 -0.3427 -2.1570 H 0 0 0 0 0 0 -12.0473 1.6335 -0.6958 H 0 0 0 0 0 0 -9.7552 2.4912 -0.3654 H 0 0 0 0 0 0 0.5729 0.3846 3.2655 H 0 0 0 0 0 0 -0.6903 1.3414 3.9874 H 0 0 0 0 0 0 -1.0639 -0.2224 3.2675 H 0 0 0 0 0 0 0.0797 3.1966 0.8050 H 0 0 0 0 0 0 -0.4873 3.4834 2.4375 H 0 0 0 0 0 0 1.6818 1.8589 1.8102 H 0 0 0 0 0 0 1.5166 -0.3842 0.1494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03841066 > 2_R_21_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 21_S_12_2_23_22 > 29.1238 > 9.07003e-05 > 1 > 2_R_21_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 21_S_12_2_23_22 $$$$ ZINC03849609 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 7.1894 12.5934 5.7271 C 0 0 0 0 0 0 8.2532 11.7908 6.2153 O 0 0 0 0 0 0 8.6157 10.6696 5.4977 C 0 0 0 0 0 0 7.9850 10.2717 4.2939 C 0 0 0 0 0 0 8.4047 9.1148 3.6133 C 0 0 0 0 0 0 9.4660 8.3332 4.1160 C 0 0 0 0 0 0 10.0930 8.7297 5.3147 C 0 0 0 0 0 0 9.6786 9.8926 6.0119 C 0 0 0 0 0 0 10.2566 10.3246 7.1883 O 0 0 0 0 0 0 11.3273 9.5711 7.7360 C 0 0 0 0 0 0 9.9208 7.0955 3.4565 C 0 0 0 0 0 0 9.1866 6.2392 2.7214 C 0 0 0 0 0 0 7.8307 6.2721 2.4865 N 0 0 0 0 0 0 7.1678 6.8719 2.9633 H 0 0 0 0 0 0 7.2936 5.2362 1.7452 N 0 0 0 0 0 0 5.9259 5.1702 1.5453 C 0 0 0 0 0 0 5.1597 6.0788 2.0612 N 0 0 0 0 0 0 5.5239 4.0129 0.7460 C 0 0 0 0 0 0 4.1954 3.8425 0.4989 C 0 0 0 0 0 0 3.4961 2.7365 -0.1748 C 0 0 0 0 0 0 3.5659 1.4103 0.3315 C 0 0 0 0 0 0 2.8650 0.3551 -0.2956 C 0 0 0 0 0 0 2.0895 0.6652 -1.4230 C 0 0 0 0 0 0 2.0035 1.9527 -1.9093 C 0 0 0 0 0 0 2.6904 3.0170 -1.3041 C 0 0 0 0 0 0 1.1879 1.9758 -2.9938 O 0 0 0 0 0 0 0.7666 0.6492 -3.1849 C 0 0 0 0 0 0 1.3320 -0.1615 -2.1869 O 0 0 0 0 0 0 6.5666 3.0793 0.2144 C 0 0 0 0 0 0 6.3050 2.1502 -0.5464 O 0 0 0 0 0 0 7.9064 3.2819 0.5833 N 0 0 0 0 0 0 8.2170 4.3128 1.3041 C 0 0 0 0 0 0 9.8551 4.8144 1.9158 S 0 0 0 0 0 0 7.0312 13.4306 6.4067 H 0 0 0 0 0 0 7.4200 13.0064 4.7442 H 0 0 0 0 0 0 6.2564 12.0306 5.6753 H 0 0 0 0 0 0 7.1752 10.8417 3.8662 H 0 0 0 0 0 0 7.9170 8.8550 2.6859 H 0 0 0 0 0 0 10.8961 8.1163 5.6917 H 0 0 0 0 0 0 12.1770 9.5309 7.0532 H 0 0 0 0 0 0 11.6668 10.0474 8.6557 H 0 0 0 0 0 0 11.0138 8.5570 7.9870 H 0 0 0 0 0 0 10.9805 6.8961 3.5366 H 0 0 0 0 0 0 4.1920 5.8985 1.8361 H 0 0 0 0 0 0 3.4956 4.5586 0.8997 H 0 0 0 0 0 0 4.1681 1.1971 1.2028 H 0 0 0 0 0 0 2.9217 -0.6565 0.0774 H 0 0 0 0 0 0 2.6061 4.0172 -1.7022 H 0 0 0 0 0 0 -0.3212 0.5978 -3.1259 H 0 0 0 0 0 0 1.0917 0.3005 -4.1659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 M END > ZINC03849609 > 52.8605 > 7.70404e-05 > 1 $$$$ ZINC03849747 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.4947 11.6658 2.5285 C 0 0 0 0 0 0 2.8088 10.4830 1.6537 C 0 0 0 0 0 0 3.8619 9.5342 1.7989 C 0 0 0 0 0 0 3.8329 8.6169 0.8492 N 0 0 0 0 0 0 2.7560 8.9519 0.0249 O 0 0 0 0 0 0 2.1622 10.0626 0.5250 C 0 0 0 0 0 0 1.0524 10.5697 -0.1264 N 0 0 0 0 0 0 0.4506 10.0451 -1.6466 S 0 0 0 0 0 0 1.4894 10.3881 -2.6281 O 0 0 0 0 0 0 -0.8951 10.6317 -1.7248 O 0 0 0 0 0 0 0.3039 8.2651 -1.4899 C 0 0 0 0 0 0 -0.7353 7.7271 -0.7089 C 0 0 0 0 0 0 -0.8542 6.3297 -0.5712 C 0 0 0 0 0 0 0.0565 5.4662 -1.2206 C 0 0 0 0 0 0 1.1058 6.0214 -1.9954 C 0 0 0 0 0 0 1.2251 7.4185 -2.1339 C 0 0 0 0 0 0 -0.1111 4.0693 -1.0184 N 0 0 0 0 0 0 0.2940 3.0492 -1.7941 C 0 0 0 0 0 0 0.9130 3.1886 -2.8455 O 0 0 0 0 0 0 -0.0812 1.7761 -1.1987 C 0 0 0 0 0 0 -0.3187 0.6316 -1.8793 C 0 0 0 0 0 0 -0.3773 0.3662 -3.3305 C 0 0 0 0 0 0 -0.9338 1.2790 -4.2561 C 0 0 0 0 0 0 -0.9598 0.9791 -5.6321 C 0 0 0 0 0 0 -0.4320 -0.2385 -6.0976 C 0 0 0 0 0 0 0.1212 -1.1556 -5.1859 C 0 0 0 0 0 0 0.1475 -0.8533 -3.8102 C 0 0 0 0 0 0 -0.4726 -0.6725 -8.0689 Br 0 0 0 0 0 0 4.9256 9.4682 2.8542 C 0 0 0 0 0 0 1.4215 11.7824 2.6811 H 0 0 0 0 0 0 2.9467 11.5756 3.5163 H 0 0 0 0 0 0 2.8610 12.5951 2.0914 H 0 0 0 0 0 0 0.6607 11.4370 0.1917 H 0 0 0 0 0 0 -1.4337 8.3932 -0.2237 H 0 0 0 0 0 0 -1.6575 5.9304 0.0306 H 0 0 0 0 0 0 1.8381 5.3958 -2.4847 H 0 0 0 0 0 0 2.0267 7.8447 -2.7200 H 0 0 0 0 0 0 -0.6719 3.8063 -0.2257 H 0 0 0 0 0 0 -0.1430 1.7208 -0.1220 H 0 0 0 0 0 0 -0.5388 -0.2353 -1.2735 H 0 0 0 0 0 0 -1.3457 2.2188 -3.9208 H 0 0 0 0 0 0 -1.3815 1.6842 -6.3328 H 0 0 0 0 0 0 0.5281 -2.0887 -5.5459 H 0 0 0 0 0 0 0.5827 -1.5634 -3.1223 H 0 0 0 0 0 0 5.3697 10.4489 3.0225 H 0 0 0 0 0 0 4.5131 9.1188 3.8001 H 0 0 0 0 0 0 5.7289 8.7875 2.5701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03849747 > -33.2482 > 9.2074e-05 > 1 $$$$ ZINC03850275 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.0268 0.0066 -1.2778 C 0 0 0 0 0 0 -2.6192 -0.5788 0.0819 C 0 0 0 0 0 0 -1.2379 -1.0582 0.0673 N 0 0 0 0 0 0 -0.1111 -0.2292 0.1178 C 0 0 0 0 0 0 0.0126 1.1618 0.2037 C 0 0 0 0 0 0 1.3300 1.6676 0.2336 C 0 0 0 0 0 0 2.4388 0.7815 0.1763 C 0 0 0 0 0 0 2.2646 -0.5610 0.0979 N 0 0 0 0 0 0 1.0059 -1.0351 0.0691 C 0 0 0 0 0 0 0.5289 -2.3516 -0.0042 N 0 0 0 0 0 0 -0.8231 -2.3444 -0.0100 C 0 0 0 0 0 0 -1.5536 -3.3322 -0.0789 O 0 0 0 0 0 0 1.3975 -3.5252 -0.0919 C 0 0 0 0 0 0 1.7550 -4.0773 1.2965 C 0 0 0 0 0 0 3.7080 1.4122 0.2173 N 0 0 0 0 0 0 4.9373 0.8748 0.1263 C 0 0 0 0 0 0 5.1836 -0.3184 -0.0376 O 0 0 0 0 0 0 6.0880 1.8750 0.2307 C 0 0 0 0 0 0 7.4764 1.2017 0.2466 C 0 0 0 0 0 0 8.6206 2.1985 0.4168 C 0 0 0 0 0 0 8.3791 3.4013 0.4974 O 0 0 0 0 0 0 9.8481 1.6593 0.4714 N 0 0 0 0 0 0 11.1193 2.2783 0.6272 C 0 0 0 0 0 0 11.3393 3.6782 0.6284 C 0 0 0 0 0 0 12.6419 4.1920 0.7850 C 0 0 0 0 0 0 13.7349 3.3183 0.9384 C 0 0 0 0 0 0 13.5236 1.9268 0.9330 C 0 0 0 0 0 0 12.2232 1.4114 0.7768 C 0 0 0 0 0 0 11.9405 -0.5909 0.7667 Br 0 0 0 0 0 0 -4.0601 0.3541 -1.2546 H 0 0 0 0 0 0 -2.4001 0.8525 -1.5598 H 0 0 0 0 0 0 -2.9512 -0.7438 -2.0659 H 0 0 0 0 0 0 -3.2929 -1.3975 0.3442 H 0 0 0 0 0 0 -2.7342 0.1695 0.8666 H 0 0 0 0 0 0 -0.8488 1.8118 0.2447 H 0 0 0 0 0 0 1.4736 2.7360 0.2983 H 0 0 0 0 0 0 0.9076 -4.2986 -0.6858 H 0 0 0 0 0 0 2.3083 -3.2554 -0.6287 H 0 0 0 0 0 0 2.4065 -4.9473 1.2103 H 0 0 0 0 0 0 2.2800 -3.3309 1.8941 H 0 0 0 0 0 0 0.8631 -4.3849 1.8438 H 0 0 0 0 0 0 3.6891 2.4107 0.3306 H 0 0 0 0 0 0 6.0250 2.5680 -0.6094 H 0 0 0 0 0 0 5.9552 2.4625 1.1404 H 0 0 0 0 0 0 7.5257 0.4756 1.0596 H 0 0 0 0 0 0 7.6300 0.6491 -0.6815 H 0 0 0 0 0 0 9.8830 0.6507 0.4193 H 0 0 0 0 0 0 10.5304 4.3821 0.5081 H 0 0 0 0 0 0 12.7999 5.2612 0.7858 H 0 0 0 0 0 0 14.7331 3.7146 1.0582 H 0 0 0 0 0 0 14.3575 1.2503 1.0478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 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 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 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 M END > ZINC03850275 > -11.989 > 0.000134966 > 1 $$$$ ZINC03850326 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.8432 5.9172 1.8534 C 0 0 0 0 0 0 9.7575 5.6177 0.3498 C 0 0 0 0 0 0 9.5941 4.1869 0.0963 N 0 0 0 0 0 0 8.3981 3.4820 0.2765 C 0 0 0 0 0 0 7.1305 3.9001 0.6959 C 0 0 0 0 0 0 6.1376 2.8992 0.7645 C 0 0 0 0 0 0 6.4488 1.5569 0.4196 C 0 0 0 0 0 0 7.6942 1.2036 0.0155 N 0 0 0 0 0 0 8.6350 2.1633 -0.0469 C 0 0 0 0 0 0 9.9829 2.0953 -0.4268 N 0 0 0 0 0 0 10.5442 3.3215 -0.3286 C 0 0 0 0 0 0 11.7158 3.6046 -0.5759 O 0 0 0 0 0 0 10.6500 0.8582 -0.8316 C 0 0 0 0 0 0 10.5460 0.6213 -2.3459 C 0 0 0 0 0 0 5.3662 0.6477 0.5279 N 0 0 0 0 0 0 5.3341 -0.6792 0.3122 C 0 0 0 0 0 0 6.2938 -1.3715 -0.0219 O 0 0 0 0 0 0 3.9690 -1.3339 0.5196 C 0 0 0 0 0 0 3.9655 -2.8414 0.1901 C 0 0 0 0 0 0 2.5916 -3.4857 0.3596 C 0 0 0 0 0 0 1.6426 -2.8130 0.7575 O 0 0 0 0 0 0 2.5278 -4.7947 0.0629 N 0 0 0 0 0 0 1.4114 -5.6761 0.1125 C 0 0 0 0 0 0 1.6833 -7.0617 0.1269 C 0 0 0 0 0 0 0.6314 -7.9980 0.1595 C 0 0 0 0 0 0 -0.7049 -7.5560 0.1694 C 0 0 0 0 0 0 -0.9882 -6.1783 0.1424 C 0 0 0 0 0 0 0.0623 -5.2412 0.1106 C 0 0 0 0 0 0 -2.9064 -5.5478 0.1403 Br 0 0 0 0 0 0 10.6942 5.4074 2.3067 H 0 0 0 0 0 0 9.9711 6.9860 2.0275 H 0 0 0 0 0 0 8.9436 5.6020 2.3819 H 0 0 0 0 0 0 10.6594 5.9815 -0.1473 H 0 0 0 0 0 0 8.9258 6.1619 -0.0983 H 0 0 0 0 0 0 6.9224 4.9283 0.9526 H 0 0 0 0 0 0 5.1440 3.1762 1.0841 H 0 0 0 0 0 0 11.6985 0.8934 -0.5310 H 0 0 0 0 0 0 10.2036 0.0201 -0.2942 H 0 0 0 0 0 0 11.0135 1.4307 -2.9080 H 0 0 0 0 0 0 11.0440 -0.3070 -2.6270 H 0 0 0 0 0 0 9.5047 0.5451 -2.6622 H 0 0 0 0 0 0 4.4901 1.0532 0.8081 H 0 0 0 0 0 0 3.2380 -0.8198 -0.1062 H 0 0 0 0 0 0 3.6641 -1.1833 1.5562 H 0 0 0 0 0 0 4.6763 -3.3613 0.8339 H 0 0 0 0 0 0 4.2960 -2.9950 -0.8384 H 0 0 0 0 0 0 3.4081 -5.2175 -0.1860 H 0 0 0 0 0 0 2.7024 -7.4215 0.1203 H 0 0 0 0 0 0 0.8488 -9.0561 0.1766 H 0 0 0 0 0 0 -1.5158 -8.2693 0.1936 H 0 0 0 0 0 0 -0.1971 -4.1942 0.0772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 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 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 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 M END > ZINC03850326 > -4.95198 > 0.000111176 > 1 $$$$ ZINC03851588 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.3745 11.1053 -3.3340 C 0 0 0 0 0 0 -6.0891 10.6645 -2.6248 C 0 0 0 0 0 0 -6.2899 10.6524 -1.1679 N 0 0 0 0 0 0 -5.8523 11.8374 -0.4103 C 0 0 0 0 0 0 -4.3227 11.9170 -0.2822 C 0 0 0 0 0 0 -6.7325 9.1828 -0.3571 S 0 0 0 0 0 0 -7.4621 8.3536 -1.3280 O 0 0 0 0 0 0 -7.3431 9.5524 0.9284 O 0 0 0 0 0 0 -5.1499 8.4049 -0.0366 C 0 0 0 0 0 0 -4.5460 8.5354 1.2280 C 0 0 0 0 0 0 -3.2970 7.9309 1.4728 C 0 0 0 0 0 0 -2.6487 7.1920 0.4520 C 0 0 0 0 0 0 -3.2786 7.0469 -0.8039 C 0 0 0 0 0 0 -4.5253 7.6554 -1.0509 C 0 0 0 0 0 0 -1.4004 6.5412 0.6359 N 0 0 0 0 0 0 -0.4173 6.8146 1.5112 C 0 0 0 0 0 0 -0.4526 7.7347 2.3243 O 0 0 0 0 0 0 0.8183 5.9168 1.4583 C 0 0 0 0 0 0 0.8706 4.7637 0.0408 S 0 0 0 0 0 0 2.4009 3.9772 0.3877 C 0 0 0 0 0 0 2.8677 3.0303 -0.4384 N 0 0 0 0 0 0 2.3885 2.7284 -1.2702 H 0 0 0 0 0 0 4.0753 2.5938 0.0793 C 0 0 0 0 0 0 5.0291 1.6393 -0.3165 C 0 0 0 0 0 0 6.1767 1.4546 0.4790 C 0 0 0 0 0 0 6.3588 2.2179 1.6515 C 0 0 0 0 0 0 5.3952 3.1744 2.0411 C 0 0 0 0 0 0 4.2385 3.3765 1.2602 C 0 0 0 0 0 0 3.1742 4.2416 1.4380 N 0 0 0 0 0 0 7.3607 0.2918 0.0164 Cl 0 0 0 0 0 0 -7.6701 12.1102 -3.0322 H 0 0 0 0 0 0 -7.2423 11.1069 -4.4160 H 0 0 0 0 0 0 -8.2004 10.4312 -3.1027 H 0 0 0 0 0 0 -5.2685 11.3281 -2.8953 H 0 0 0 0 0 0 -5.8066 9.6667 -2.9615 H 0 0 0 0 0 0 -6.2334 12.7338 -0.9007 H 0 0 0 0 0 0 -6.3071 11.8229 0.5812 H 0 0 0 0 0 0 -3.9139 11.0478 0.2303 H 0 0 0 0 0 0 -3.8318 11.9946 -1.2515 H 0 0 0 0 0 0 -4.0358 12.7956 0.2960 H 0 0 0 0 0 0 -5.0428 9.1014 2.0026 H 0 0 0 0 0 0 -2.8580 8.0397 2.4539 H 0 0 0 0 0 0 -2.8094 6.4743 -1.5909 H 0 0 0 0 0 0 -5.0120 7.5492 -2.0092 H 0 0 0 0 0 0 -1.1707 5.8026 -0.0136 H 0 0 0 0 0 0 0.8637 5.3472 2.3870 H 0 0 0 0 0 0 1.7032 6.5538 1.4327 H 0 0 0 0 0 0 4.8981 1.0512 -1.2112 H 0 0 0 0 0 0 7.2445 2.0656 2.2526 H 0 0 0 0 0 0 5.5333 3.7588 2.9376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC03851588 > -43.1375 > 5.6133e-05 > 1 $$$$ ZINC03851588 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.7188 11.6372 -0.8888 C 0 0 0 0 0 0 -6.6272 10.6172 -1.2323 C 0 0 0 0 0 0 -5.4038 10.9009 -0.4667 N 0 0 0 0 0 0 -4.3868 11.7546 -1.1019 C 0 0 0 0 0 0 -3.5596 10.9846 -2.1418 C 0 0 0 0 0 0 -5.0846 10.0773 1.0264 S 0 0 0 0 0 0 -6.3795 9.6603 1.5831 O 0 0 0 0 0 0 -4.1571 10.9105 1.8055 O 0 0 0 0 0 0 -4.2111 8.6032 0.5008 C 0 0 0 0 0 0 -2.8136 8.5255 0.6499 C 0 0 0 0 0 0 -2.1301 7.3582 0.2555 C 0 0 0 0 0 0 -2.8458 6.2574 -0.2784 C 0 0 0 0 0 0 -4.2460 6.3558 -0.4404 C 0 0 0 0 0 0 -4.9295 7.5228 -0.0440 C 0 0 0 0 0 0 -2.2185 5.0540 -0.7003 N 0 0 0 0 0 0 -1.0845 4.5007 -0.2383 C 0 0 0 0 0 0 -0.3730 4.9929 0.6402 O 0 0 0 0 0 0 -0.6545 3.1697 -0.8577 C 0 0 0 0 0 0 0.9154 3.2649 -1.7809 S 0 0 0 0 0 0 2.2229 3.5500 -0.6314 C 0 0 0 0 0 0 2.1442 4.2061 0.5524 N 0 0 0 0 0 0 1.2645 4.6295 0.8744 H 0 0 0 0 0 0 3.3952 4.2322 1.1626 C 0 0 0 0 0 0 3.8275 4.7767 2.3681 C 0 0 0 0 0 0 5.1937 4.6180 2.6814 C 0 0 0 0 0 0 6.0717 3.9405 1.8096 C 0 0 0 0 0 0 5.6250 3.3920 0.5859 C 0 0 0 0 0 0 4.2741 3.5553 0.2890 C 0 0 0 0 0 0 5.7985 5.2651 4.1574 Cl 0 0 0 0 0 0 -7.4078 12.6530 -1.1336 H 0 0 0 0 0 0 -8.6358 11.4283 -1.4400 H 0 0 0 0 0 0 -7.9597 11.6098 0.1749 H 0 0 0 0 0 0 -6.4213 10.6349 -2.3023 H 0 0 0 0 0 0 -6.9801 9.6125 -0.9985 H 0 0 0 0 0 0 -4.8778 12.6084 -1.5706 H 0 0 0 0 0 0 -3.7310 12.1713 -0.3361 H 0 0 0 0 0 0 -3.0241 10.1506 -1.6910 H 0 0 0 0 0 0 -4.1812 10.5911 -2.9455 H 0 0 0 0 0 0 -2.8169 11.6403 -2.5971 H 0 0 0 0 0 0 -2.2757 9.3638 1.0690 H 0 0 0 0 0 0 -1.0574 7.3331 0.3717 H 0 0 0 0 0 0 -4.8163 5.5345 -0.8504 H 0 0 0 0 0 0 -6.0031 7.5956 -0.1404 H 0 0 0 0 0 0 -2.7391 4.5107 -1.3730 H 0 0 0 0 0 0 -1.4277 2.8021 -1.5333 H 0 0 0 0 0 0 -0.5572 2.4269 -0.0652 H 0 0 0 0 0 0 3.1725 5.3007 3.0507 H 0 0 0 0 0 0 7.1122 3.8457 2.0955 H 0 0 0 0 0 0 6.3176 2.8783 -0.0676 H 0 0 0 0 0 0 3.5113 3.1551 -0.8078 N 0 3 0 0 0 0 3.8283 2.6525 -1.6274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 50 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03851588 > -16.4278 > 6.65997e-05 > 1 $$$$ ZINC03851617 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.4352 0.8375 2.1721 C 0 0 0 0 0 0 -2.5678 0.5641 1.0960 C 0 0 0 0 0 0 -1.2164 0.9493 1.1716 C 0 0 0 0 0 0 -0.7207 1.5872 2.3244 C 0 0 0 0 0 0 -1.5875 1.8566 3.4022 C 0 0 0 0 0 0 -2.9518 1.4984 3.3288 C 0 0 0 0 0 0 -3.7651 1.7871 4.4560 N 0 0 0 0 0 0 -5.0981 1.9478 4.5257 C 0 0 0 0 0 0 -5.8536 1.8757 3.5597 O 0 0 0 0 0 0 -5.6816 2.2544 5.9045 C 0 0 0 0 0 0 -4.4432 2.6053 7.2025 S 0 0 0 0 0 0 -5.5338 2.8866 8.5486 C 0 0 0 0 0 0 -5.0399 3.2075 9.7528 N 0 0 0 0 0 0 -4.0571 3.3021 9.9468 H 0 0 0 0 0 0 -6.1169 3.3674 10.6081 C 0 0 0 0 0 0 -6.2539 3.6972 11.9681 C 0 0 0 0 0 0 -7.5465 3.7725 12.5226 C 0 0 0 0 0 0 -8.6794 3.5200 11.7205 C 0 0 0 0 0 0 -8.5319 3.1894 10.3552 C 0 0 0 0 0 0 -7.2476 3.1083 9.7785 C 0 0 0 0 0 0 -6.8608 2.8070 8.4853 N 0 0 0 0 0 0 -7.7421 4.1747 14.1863 Cl 0 0 0 0 0 0 -0.1151 0.6167 -0.2044 S 0 0 0 0 0 0 -0.6299 -0.5417 -0.9487 O 0 0 0 0 0 0 1.2703 0.6516 0.2869 O 0 0 0 0 0 0 -0.3265 2.0019 -1.2131 N 0 0 0 0 0 0 -1.5427 2.1736 -2.0122 C 0 0 0 0 0 0 -1.8691 3.6658 -1.9183 C 0 0 0 0 0 0 -0.5086 4.3183 -1.6877 C 0 0 0 0 0 0 0.2383 3.2966 -0.8285 C 0 0 0 0 0 0 -4.4657 0.5227 2.0939 H 0 0 0 0 0 0 -2.9304 0.0563 0.2143 H 0 0 0 0 0 0 0.3227 1.8632 2.3732 H 0 0 0 0 0 0 -1.1948 2.3473 4.2810 H 0 0 0 0 0 0 -3.2895 1.9619 5.3298 H 0 0 0 0 0 0 -6.3515 3.1099 5.8100 H 0 0 0 0 0 0 -6.2927 1.4048 6.2109 H 0 0 0 0 0 0 -5.3934 3.8917 12.5889 H 0 0 0 0 0 0 -9.6656 3.5813 12.1594 H 0 0 0 0 0 0 -9.3976 2.9961 9.7408 H 0 0 0 0 0 0 -1.3305 1.8738 -3.0394 H 0 0 0 0 0 0 -2.3571 1.5492 -1.6439 H 0 0 0 0 0 0 -2.5176 3.8480 -1.0601 H 0 0 0 0 0 0 -2.3757 4.0428 -2.8074 H 0 0 0 0 0 0 -0.5809 5.2978 -1.2140 H 0 0 0 0 0 0 0.0073 4.4437 -2.6410 H 0 0 0 0 0 0 0.0519 3.4748 0.2308 H 0 0 0 0 0 0 1.3171 3.3097 -0.9908 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03851617 > -32.464 > 0.00012437 > 1 $$$$ ZINC03851617 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.6824 2.5229 3.1158 C 0 0 0 0 0 0 -3.1522 1.5025 2.3015 C 0 0 0 0 0 0 -1.7630 1.4263 2.0902 C 0 0 0 0 0 0 -0.9001 2.3686 2.6805 C 0 0 0 0 0 0 -1.4300 3.3900 3.4942 C 0 0 0 0 0 0 -2.8204 3.4633 3.7339 C 0 0 0 0 0 0 -3.2884 4.5108 4.5720 N 0 0 0 0 0 0 -4.3967 4.5325 5.3304 C 0 0 0 0 0 0 -5.1888 3.5943 5.4418 O 0 0 0 0 0 0 -4.6360 5.7791 6.1795 C 0 0 0 0 0 0 -4.1450 5.5560 7.9205 S 0 0 0 0 0 0 -5.1658 4.3073 8.6394 C 0 0 0 0 0 0 -5.8312 3.3147 7.9966 N 0 0 0 0 0 0 -5.7744 3.1917 6.9776 H 0 0 0 0 0 0 -6.5121 2.5272 8.9211 C 0 0 0 0 0 0 -7.3220 1.4061 8.7651 C 0 0 0 0 0 0 -7.8608 0.8449 9.9417 C 0 0 0 0 0 0 -7.5863 1.3980 11.2100 C 0 0 0 0 0 0 -6.7610 2.5357 11.3600 C 0 0 0 0 0 0 -6.2359 3.0800 10.1905 C 0 0 0 0 0 0 -8.8734 -0.5422 9.8242 Cl 0 0 0 0 0 0 -1.0859 0.1022 1.0897 S 0 0 0 0 0 0 -2.0507 -1.0066 1.0793 O 0 0 0 0 0 0 0.3134 -0.1059 1.4883 O 0 0 0 0 0 0 -1.0688 0.7790 -0.4965 N 0 0 0 0 0 0 -2.2952 0.9182 -1.2840 C 0 0 0 0 0 0 -2.1013 2.2066 -2.0884 C 0 0 0 0 0 0 -0.5845 2.3337 -2.2142 C 0 0 0 0 0 0 -0.0629 1.7642 -0.8938 C 0 0 0 0 0 0 -4.7531 2.5627 3.2512 H 0 0 0 0 0 0 -3.8004 0.7699 1.8421 H 0 0 0 0 0 0 0.1648 2.2911 2.5118 H 0 0 0 0 0 0 -0.7508 4.0996 3.9448 H 0 0 0 0 0 0 -2.6711 5.3049 4.6591 H 0 0 0 0 0 0 -4.0912 6.6278 5.7640 H 0 0 0 0 0 0 -5.6942 6.0402 6.1377 H 0 0 0 0 0 0 -7.5439 0.9644 7.8033 H 0 0 0 0 0 0 -8.0234 0.9295 12.0834 H 0 0 0 0 0 0 -6.5627 2.9408 12.3434 H 0 0 0 0 0 0 -2.3923 0.0486 -1.9359 H 0 0 0 0 0 0 -3.1775 0.9589 -0.6446 H 0 0 0 0 0 0 -2.4980 3.0549 -1.5292 H 0 0 0 0 0 0 -2.6046 2.1781 -3.0555 H 0 0 0 0 0 0 -0.2553 3.3576 -2.3941 H 0 0 0 0 0 0 -0.2309 1.7186 -3.0433 H 0 0 0 0 0 0 0.0044 2.5428 -0.1339 H 0 0 0 0 0 0 0.9180 1.2958 -0.9913 H 0 0 0 0 0 0 -5.3989 4.1736 9.9717 N 0 3 0 0 0 0 -5.0024 4.7930 10.6674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 48 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03851617 > -6.26532 > 0.000112264 > 1 $$$$ ZINC03852125 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.1853 -3.8220 1.4015 C 0 0 0 0 0 0 -4.2540 -3.3163 2.8345 C 0 0 0 0 0 0 -4.8019 -4.0535 3.8224 C 0 0 0 0 0 0 -4.8628 -3.5642 5.1772 C 0 0 0 0 0 0 -4.3599 -2.3510 5.4497 C 0 0 0 0 0 0 -3.7714 -1.5313 4.4547 N 0 0 0 0 0 0 -3.6979 -1.9886 3.0979 C 0 0 0 0 0 0 -3.1585 -1.2437 2.1815 N 0 0 0 0 0 0 -2.6635 0.0150 2.4912 C 0 0 0 0 0 0 -2.6952 0.5024 3.7505 C 0 0 0 0 0 0 -3.2745 -0.3086 4.8276 C 0 0 0 0 0 0 -3.3021 0.0953 5.9975 O 0 0 0 0 0 0 -2.2133 1.8371 4.0790 C 0 0 0 0 0 0 -2.8088 3.0084 3.7617 C 0 0 0 0 0 0 -4.1028 3.2013 3.1096 C 0 0 0 0 0 0 -4.8407 2.2860 2.7426 O 0 0 0 0 0 0 -4.3962 4.5163 2.9301 N 0 0 0 0 0 0 -3.4564 5.4107 3.3519 C 0 0 0 0 0 0 -3.4437 7.0791 3.2427 S 0 0 0 0 0 0 -2.1295 4.5778 4.0901 S 0 0 0 0 0 0 -5.7124 4.9589 2.3831 C 0 0 1 0 0 0 -5.8845 6.0169 2.5735 H 0 0 0 0 0 0 -5.7292 4.8323 0.8442 C 0 0 0 0 0 0 -6.9221 4.3266 3.0834 C 0 0 0 0 0 0 -7.1900 4.6878 4.4226 C 0 0 0 0 0 0 -8.2843 4.1300 5.1108 C 0 0 0 0 0 0 -9.1224 3.2020 4.4655 C 0 0 0 0 0 0 -8.8637 2.8332 3.1323 C 0 0 0 0 0 0 -7.7700 3.3923 2.4431 C 0 0 0 0 0 0 -2.1339 0.7007 1.4083 N 0 0 0 0 0 0 -2.4980 0.5674 0.0107 C 0 0 0 0 0 0 -3.3835 1.7502 -0.3914 C 0 0 0 0 0 0 -2.7004 2.9641 -0.1098 O 0 0 0 0 0 0 -3.1488 -3.8719 1.0652 H 0 0 0 0 0 0 -4.6200 -4.8169 1.3061 H 0 0 0 0 0 0 -4.7278 -3.1501 0.7354 H 0 0 0 0 0 0 -5.2059 -5.0307 3.6013 H 0 0 0 0 0 0 -5.3076 -4.1633 5.9598 H 0 0 0 0 0 0 -4.3872 -1.9422 6.4511 H 0 0 0 0 0 0 -1.2621 1.8834 4.5871 H 0 0 0 0 0 0 -5.6306 3.7964 0.5200 H 0 0 0 0 0 0 -6.6576 5.2273 0.4301 H 0 0 0 0 0 0 -4.9104 5.3968 0.3977 H 0 0 0 0 0 0 -6.5552 5.3998 4.9301 H 0 0 0 0 0 0 -8.4798 4.4124 6.1351 H 0 0 0 0 0 0 -9.9599 2.7700 4.9937 H 0 0 0 0 0 0 -9.5007 2.1142 2.6383 H 0 0 0 0 0 0 -7.5861 3.0763 1.4280 H 0 0 0 0 0 0 -1.8473 1.6556 1.5841 H 0 0 0 0 0 0 -3.0145 -0.3736 -0.1810 H 0 0 0 0 0 0 -1.5870 0.5542 -0.5883 H 0 0 0 0 0 0 -3.6159 1.6962 -1.4557 H 0 0 0 0 0 0 -4.3314 1.7194 0.1482 H 0 0 0 0 0 0 -3.1524 3.6648 -0.5566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 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 40 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03852125 > 21_S_17_24_23_22 > 35.9117 > 9.90218e-05 > 1 > 21_S_17_24_23_22 $$$$ ZINC03852936 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7845 -2.4953 -3.1330 C 0 0 0 0 0 0 -0.5797 -2.1122 -2.2693 C 0 0 0 0 0 0 -0.6193 -0.7206 -2.0061 O 0 0 0 0 0 0 0.3481 -0.1607 -1.2549 C 0 0 0 0 0 0 1.2904 -0.7946 -0.7766 O 0 0 0 0 0 0 0.1627 1.3077 -1.0636 C 0 0 0 0 0 0 -0.9235 2.0072 -1.6408 C 0 0 0 0 0 0 -1.0725 3.3935 -1.4393 C 0 0 0 0 0 0 -0.1427 4.1111 -0.6519 C 0 0 0 0 0 0 0.9457 3.4133 -0.0807 C 0 0 0 0 0 0 1.0944 2.0271 -0.2827 C 0 0 0 0 0 0 -0.2586 5.5187 -0.4532 N 0 0 0 0 0 0 -1.3825 6.2729 -0.3657 C 0 0 0 0 0 0 -2.5355 5.8580 -0.4780 O 0 0 0 0 0 0 -0.9269 7.6452 -0.1380 C 0 0 0 0 0 0 -1.7034 8.7449 0.0111 C 0 0 0 0 0 0 -3.1701 8.8481 0.1107 C 0 0 0 0 0 0 -3.8381 9.8227 -0.6610 C 0 0 0 0 0 0 -5.2475 9.9685 -0.5977 C 0 0 0 0 0 0 -5.9781 9.1200 0.2630 C 0 0 0 0 0 0 -5.3179 8.1518 1.0424 C 0 0 0 0 0 0 -3.9210 8.0196 0.9715 C 0 0 0 0 0 0 -6.3907 6.9614 2.2740 Br 0 0 0 0 0 0 -7.3367 9.2277 0.3562 O 0 0 0 0 0 0 -5.9584 10.8980 -1.3295 O 0 0 0 0 0 0 -5.2520 11.7279 -2.2381 C 0 0 0 0 0 0 0.5156 7.6075 -0.1507 C 0 0 0 0 0 0 1.3620 8.6478 -0.0597 C 0 0 0 0 0 0 0.8785 6.3010 -0.3018 N 0 0 0 0 0 0 1.6867 6.0621 -0.8588 H 0 0 0 0 0 0 -1.7808 -3.5631 -3.3518 H 0 0 0 0 0 0 -2.7206 -2.2611 -2.6255 H 0 0 0 0 0 0 -1.7728 -1.9592 -4.0822 H 0 0 0 0 0 0 0.3486 -2.3658 -2.7835 H 0 0 0 0 0 0 -0.5977 -2.6675 -1.3303 H 0 0 0 0 0 0 -1.6563 1.4913 -2.2446 H 0 0 0 0 0 0 -1.9096 3.8975 -1.9009 H 0 0 0 0 0 0 1.6678 3.9313 0.5334 H 0 0 0 0 0 0 1.9301 1.5129 0.1718 H 0 0 0 0 0 0 -1.1991 9.6878 0.1527 H 0 0 0 0 0 0 -3.2450 10.4501 -1.3078 H 0 0 0 0 0 0 -3.4328 7.2723 1.5790 H 0 0 0 0 0 0 -7.6883 8.5814 0.9513 H 0 0 0 0 0 0 -4.5304 12.3615 -1.7208 H 0 0 0 0 0 0 -4.7390 11.1395 -3.0000 H 0 0 0 0 0 0 -5.9583 12.3827 -2.7483 H 0 0 0 0 0 0 2.4321 8.5016 -0.0864 H 0 0 0 0 0 0 1.0124 9.6637 0.0492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC03852936 > 51.1597 > 5.80362e-05 > 1 $$$$ ZINC03852954 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.5649 -7.2502 -5.8848 C 0 0 0 0 0 0 1.5469 -6.3584 -4.6607 C 0 0 0 0 0 0 1.7512 -4.9707 -4.7927 C 0 0 0 0 0 0 1.7372 -4.1394 -3.6562 C 0 0 0 0 0 0 1.5114 -4.6884 -2.3709 C 0 0 0 0 0 0 1.3222 -6.0814 -2.2454 C 0 0 0 0 0 0 1.3359 -6.9119 -3.3825 C 0 0 0 0 0 0 1.5035 -3.9190 -1.1754 N 0 0 0 0 0 0 1.3092 -2.5996 -1.0156 C 0 0 0 0 0 0 1.0717 -1.8109 -1.9316 O 0 0 0 0 0 0 1.3696 -2.0960 0.4305 C 0 0 0 0 0 0 1.1803 -0.6385 0.4840 N 0 0 0 0 0 0 -0.0366 -0.0715 0.6056 C 0 0 0 0 0 0 -1.0641 -0.7431 0.7066 O 0 0 0 0 0 0 0.0361 1.3976 0.6242 C 0 0 0 0 0 0 -0.9923 2.2756 0.6237 C 0 0 0 0 0 0 -2.4397 2.0327 0.4700 C 0 0 0 0 0 0 -2.9405 1.1539 -0.5180 C 0 0 0 0 0 0 -4.3306 0.9201 -0.6485 C 0 0 0 0 0 0 -5.2161 1.6024 0.2057 C 0 0 0 0 0 0 -4.7343 2.4912 1.1825 C 0 0 0 0 0 0 -3.3500 2.7045 1.3167 C 0 0 0 0 0 0 -2.6813 3.9781 2.7388 Br 0 0 0 0 0 0 -6.5523 1.3812 0.0684 O 0 0 0 0 0 0 -4.8945 0.0620 -1.5694 O 0 0 0 0 0 0 -4.0209 -0.7855 -2.3040 C 0 0 0 0 0 0 1.7287 1.8758 0.6961 S 0 0 0 0 0 0 2.1991 0.2146 0.5675 C 0 0 0 0 0 0 3.3847 -0.1153 0.5726 O 0 0 0 0 0 0 2.5797 -7.5958 -6.0834 H 0 0 0 0 0 0 0.9260 -8.1222 -5.7421 H 0 0 0 0 0 0 1.2069 -6.7123 -6.7631 H 0 0 0 0 0 0 1.9238 -4.5343 -5.7659 H 0 0 0 0 0 0 1.9118 -3.0830 -3.7950 H 0 0 0 0 0 0 1.1576 -6.5281 -1.2760 H 0 0 0 0 0 0 1.1845 -7.9755 -3.2682 H 0 0 0 0 0 0 1.6136 -4.4438 -0.3235 H 0 0 0 0 0 0 2.3276 -2.3847 0.8663 H 0 0 0 0 0 0 0.6065 -2.6082 1.0189 H 0 0 0 0 0 0 -0.7283 3.3227 0.6622 H 0 0 0 0 0 0 -2.2388 0.6592 -1.1710 H 0 0 0 0 0 0 -5.4247 3.0064 1.8332 H 0 0 0 0 0 0 -6.6843 0.7495 -0.6267 H 0 0 0 0 0 0 -4.6101 -1.4729 -2.9108 H 0 0 0 0 0 0 -3.3858 -0.2121 -2.9805 H 0 0 0 0 0 0 -3.3930 -1.3855 -1.6428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03852954 > -31.5373 > 9.654e-05 > 1 $$$$ ZINC03853104 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.7234 1.9434 3.0810 C 0 0 0 0 0 0 5.6088 2.6018 1.7014 C 0 0 0 0 0 0 4.1506 2.7154 1.2281 C 0 0 0 0 0 0 4.0109 3.2951 -0.1692 C 0 0 0 0 0 0 3.1313 3.0034 -1.1358 C 0 0 0 0 0 0 3.3982 3.8700 -2.2766 C 0 0 0 0 0 0 2.8056 3.9020 -3.3541 O 0 0 0 0 0 0 4.4431 4.6466 -1.9001 N 0 0 0 0 0 0 4.8393 4.2776 -0.6271 N 0 0 0 0 0 0 5.4070 4.8812 -0.0509 H 0 0 0 0 0 0 5.1278 5.6595 -2.6325 C 0 0 0 0 0 0 6.4988 5.9022 -2.3785 C 0 0 0 0 0 0 7.1869 6.9132 -3.0782 C 0 0 0 0 0 0 6.5126 7.6946 -4.0337 C 0 0 0 0 0 0 5.1491 7.4652 -4.2909 C 0 0 0 0 0 0 4.4586 6.4546 -3.5935 C 0 0 0 0 0 0 7.1750 8.6664 -4.7023 F 0 0 0 0 0 0 2.0492 2.0363 -1.1076 C 0 0 0 0 0 0 0.9554 2.0461 -0.3107 C 0 0 0 0 0 0 0.4729 3.0094 0.6588 C 0 0 0 0 0 0 0.9685 4.2261 0.9564 C 0 0 0 0 0 0 0.3983 5.1831 1.9859 C 0 0 0 0 0 0 1.4070 5.4782 3.1013 C 0 0 0 0 0 0 -0.6450 2.4587 1.2209 N 0 0 0 0 0 0 -0.8085 2.5764 2.2102 H 0 0 0 0 0 0 -0.8952 1.2147 0.6588 N 0 0 0 0 0 0 0.0216 0.9274 -0.2962 C 0 0 0 0 0 0 0.0591 -0.0905 -0.9880 O 0 0 0 0 0 0 -2.0323 0.4528 1.0585 C 0 0 0 0 0 0 -3.1953 1.1188 1.5135 C 0 0 0 0 0 0 -4.3216 0.3843 1.9342 C 0 0 0 0 0 0 -4.2960 -1.0218 1.9106 C 0 0 0 0 0 0 -3.1437 -1.6945 1.4662 C 0 0 0 0 0 0 -2.0162 -0.9626 1.0444 C 0 0 0 0 0 0 -5.3776 -1.7253 2.3176 F 0 0 0 0 0 0 5.3126 0.9332 3.0716 H 0 0 0 0 0 0 6.7656 1.8730 3.3939 H 0 0 0 0 0 0 5.1874 2.5158 3.8387 H 0 0 0 0 0 0 6.1827 2.0210 0.9776 H 0 0 0 0 0 0 6.0690 3.5893 1.7429 H 0 0 0 0 0 0 3.5693 3.3230 1.9224 H 0 0 0 0 0 0 3.6954 1.7237 1.2319 H 0 0 0 0 0 0 7.0409 5.3048 -1.6609 H 0 0 0 0 0 0 8.2350 7.0910 -2.8884 H 0 0 0 0 0 0 4.6339 8.0667 -5.0251 H 0 0 0 0 0 0 3.4100 6.3013 -3.8048 H 0 0 0 0 0 0 2.1755 1.1844 -1.7618 H 0 0 0 0 0 0 1.8322 4.6042 0.4357 H 0 0 0 0 0 0 0.1294 6.1089 1.4759 H 0 0 0 0 0 0 -0.5234 4.7923 2.4163 H 0 0 0 0 0 0 1.6808 4.5686 3.6369 H 0 0 0 0 0 0 2.3211 5.9189 2.7019 H 0 0 0 0 0 0 0.9917 6.1786 3.8266 H 0 0 0 0 0 0 -3.2409 2.1978 1.5268 H 0 0 0 0 0 0 -5.2102 0.8960 2.2727 H 0 0 0 0 0 0 -3.1269 -2.7742 1.4495 H 0 0 0 0 0 0 -1.1408 -1.5023 0.7128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03853104 > 67.6686 > 9.21496e-05 > 1 $$$$ ZINC03853676 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7343 2.3964 0.1284 C 0 0 0 0 0 0 3.9313 2.8953 1.3367 C 0 0 0 0 0 0 2.6713 3.5234 0.9353 N 0 0 0 0 0 0 2.7840 4.9756 0.7868 C 0 0 0 0 0 0 2.3765 5.7168 2.0666 C 0 0 0 0 0 0 1.5144 2.8309 0.7166 C 0 0 0 0 0 0 1.4941 1.4152 0.7271 C 0 0 0 0 0 0 0.3025 0.6999 0.5041 C 0 0 0 0 0 0 -0.9109 1.3734 0.2579 C 0 0 0 0 0 0 -0.9051 2.7854 0.2440 C 0 0 0 0 0 0 0.2883 3.4983 0.4714 C 0 0 0 0 0 0 -2.0561 3.4814 0.0013 O 0 0 0 0 0 0 -2.1728 0.6401 0.0374 C 0 0 0 0 0 0 -2.4097 -0.4547 -0.7219 C 0 0 0 0 0 0 -1.5217 -1.1637 -1.6261 C 0 0 0 0 0 0 -0.3543 -0.9384 -1.9289 O 0 0 0 0 0 0 -2.2418 -2.1589 -2.1275 N 0 0 0 0 0 0 -3.5515 -2.1451 -1.6602 N 0 0 0 0 0 0 -3.6966 -1.1214 -0.7993 C 0 0 0 0 0 0 -4.7249 -0.8178 -0.1945 O 0 0 0 0 0 0 -4.5005 -3.1255 -2.0735 C 0 0 0 0 0 0 -5.8809 -2.8250 -2.1626 C 0 0 0 0 0 0 -6.7990 -3.8024 -2.5933 C 0 0 0 0 0 0 -6.3488 -5.0883 -2.9431 C 0 0 0 0 0 0 -4.9786 -5.3970 -2.8627 C 0 0 0 0 0 0 -4.0580 -4.4211 -2.4329 C 0 0 0 0 0 0 -7.7440 -6.5721 -3.5966 I 0 0 0 0 0 0 4.1779 1.6589 -0.4497 H 0 0 0 0 0 0 4.9872 3.2183 -0.5415 H 0 0 0 0 0 0 5.6666 1.9318 0.4490 H 0 0 0 0 0 0 4.5361 3.6084 1.8993 H 0 0 0 0 0 0 3.7426 2.0799 2.0355 H 0 0 0 0 0 0 3.8104 5.2423 0.5294 H 0 0 0 0 0 0 2.1884 5.3174 -0.0603 H 0 0 0 0 0 0 1.3445 5.5038 2.3449 H 0 0 0 0 0 0 3.0112 5.4314 2.9055 H 0 0 0 0 0 0 2.4675 6.7948 1.9340 H 0 0 0 0 0 0 2.3911 0.8424 0.8986 H 0 0 0 0 0 0 0.3325 -0.3786 0.5284 H 0 0 0 0 0 0 0.2321 4.5746 0.4552 H 0 0 0 0 0 0 -2.7763 2.9184 -0.2356 H 0 0 0 0 0 0 -2.9974 0.9966 0.6393 H 0 0 0 0 0 0 -2.0210 -2.8272 -2.8476 H 0 0 0 0 0 0 -6.2531 -1.8433 -1.9064 H 0 0 0 0 0 0 -7.8512 -3.5654 -2.6558 H 0 0 0 0 0 0 -4.6367 -6.3867 -3.1285 H 0 0 0 0 0 0 -3.0144 -4.6905 -2.3668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03853676 > 9.90837 > 5.16321e-05 > 1 $$$$ ZINC03853677 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.8334 2.4560 -0.4370 C 0 0 0 0 0 0 -3.9693 3.0482 -1.5578 C 0 0 0 0 0 0 -2.7430 3.6575 -1.0399 N 0 0 0 0 0 0 -2.8839 5.0941 -0.7946 C 0 0 0 0 0 0 -2.4133 5.9297 -1.9919 C 0 0 0 0 0 0 -1.5914 2.9620 -0.8035 C 0 0 0 0 0 0 -1.5514 1.5510 -0.9139 C 0 0 0 0 0 0 -0.3652 0.8327 -0.6727 C 0 0 0 0 0 0 0.8221 1.4981 -0.3069 C 0 0 0 0 0 0 0.7970 2.9053 -0.1936 C 0 0 0 0 0 0 -0.3907 3.6216 -0.4396 C 0 0 0 0 0 0 1.9230 3.5922 0.1646 O 0 0 0 0 0 0 2.0785 0.7619 -0.0681 C 0 0 0 0 0 0 2.2887 -0.3731 0.6381 C 0 0 0 0 0 0 3.5722 -1.0326 0.7321 C 0 0 0 0 0 0 4.6381 -0.7220 0.2076 O 0 0 0 0 0 0 3.3867 -2.0839 1.5179 N 0 0 0 0 0 0 2.0706 -2.1771 1.9575 N 0 0 0 0 0 0 1.3642 -1.1438 1.4602 C 0 0 0 0 0 0 0.1788 -0.9147 1.6936 O 0 0 0 0 0 0 1.6514 -3.2232 2.8310 C 0 0 0 0 0 0 0.3325 -3.7352 2.7878 C 0 0 0 0 0 0 -0.0558 -4.7841 3.6438 C 0 0 0 0 0 0 0.8692 -5.3356 4.5486 C 0 0 0 0 0 0 2.1841 -4.8378 4.5972 C 0 0 0 0 0 0 2.5754 -3.7891 3.7419 C 0 0 0 0 0 0 0.2786 -6.9284 5.8484 I 0 0 0 0 0 0 -5.1356 3.2251 0.2739 H 0 0 0 0 0 0 -5.7393 2.0068 -0.8437 H 0 0 0 0 0 0 -4.3011 1.6841 0.1185 H 0 0 0 0 0 0 -4.5504 3.7942 -2.1023 H 0 0 0 0 0 0 -3.7297 2.2871 -2.3008 H 0 0 0 0 0 0 -3.9269 5.3318 -0.5793 H 0 0 0 0 0 0 -2.3428 5.3794 0.1082 H 0 0 0 0 0 0 -2.5265 6.9944 -1.7880 H 0 0 0 0 0 0 -1.3642 5.7471 -2.2239 H 0 0 0 0 0 0 -2.9946 5.6997 -2.8849 H 0 0 0 0 0 0 -2.4291 0.9838 -1.1785 H 0 0 0 0 0 0 -0.3782 -0.2416 -0.7748 H 0 0 0 0 0 0 -0.3501 4.6944 -0.3437 H 0 0 0 0 0 0 2.6338 3.0197 0.4068 H 0 0 0 0 0 0 2.9274 1.1573 -0.6090 H 0 0 0 0 0 0 4.0144 -2.8215 1.7933 H 0 0 0 0 0 0 -0.3961 -3.3328 2.0983 H 0 0 0 0 0 0 -1.0656 -5.1663 3.6067 H 0 0 0 0 0 0 2.8907 -5.2609 5.2965 H 0 0 0 0 0 0 3.5865 -3.4168 3.8117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03853677 > 10.0184 > 7.15697e-05 > 1 $$$$ ZINC03853847 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5744 3.4828 4.8483 C 0 0 0 0 0 0 3.3985 4.1832 5.9270 C 0 0 0 0 0 0 3.4350 5.6024 5.9818 C 0 0 0 0 0 0 4.2055 6.2440 6.9808 C 0 0 0 0 0 0 4.9225 5.4867 7.9235 C 0 0 0 0 0 0 4.8866 4.0829 7.8698 C 0 0 0 0 0 0 4.1345 3.4287 6.8768 C 0 0 0 0 0 0 4.1498 1.6997 6.8518 Cl 0 0 0 0 0 0 2.7199 6.3257 4.9880 N 0 0 0 0 0 0 2.2674 7.5929 4.9840 C 0 0 0 0 0 0 2.4662 8.4119 5.8777 O 0 0 0 0 0 0 1.4615 8.0005 3.7516 C 0 0 0 0 0 0 0.4188 6.6432 3.1263 S 0 0 0 0 0 0 0.2496 7.0509 1.3458 C 0 0 0 0 0 0 0.5625 8.2260 0.8800 N 0 0 0 0 0 0 0.3847 8.4447 -0.4889 C 0 0 0 0 0 0 -0.1274 7.4436 -1.3546 C 0 0 0 0 0 0 -0.1432 8.0447 -2.5860 C 0 0 0 0 0 0 0.3429 9.3238 -2.3806 N 0 0 0 0 0 0 0.4575 10.0289 -3.0968 H 0 0 0 0 0 0 0.6716 9.5796 -1.0959 N 0 0 0 0 0 0 -0.5603 7.5583 -3.9353 C 0 0 0 0 0 0 -0.4917 6.1076 -0.8296 C 0 0 0 0 0 0 -0.9711 5.2205 -1.6361 N 0 0 0 0 0 0 -0.2401 5.9708 0.5513 N 0 0 0 0 0 0 -0.4410 4.7448 1.1021 C 0 0 0 0 0 0 -1.7199 4.3643 1.5665 C 0 0 0 0 0 0 -1.9049 3.1110 2.1793 C 0 0 0 0 0 0 -0.8163 2.2319 2.3398 C 0 0 0 0 0 0 0.4718 2.5953 1.8751 C 0 0 0 0 0 0 0.6408 3.8450 1.2477 C 0 0 0 0 0 0 1.5956 1.8092 2.0062 O 0 0 0 0 0 0 1.4538 0.5329 2.6130 C 0 0 0 0 0 0 3.0886 3.5320 3.8882 H 0 0 0 0 0 0 2.3881 2.4336 5.0695 H 0 0 0 0 0 0 1.5935 3.9459 4.7392 H 0 0 0 0 0 0 4.2697 7.3207 7.0382 H 0 0 0 0 0 0 5.5058 5.9855 8.6835 H 0 0 0 0 0 0 5.4432 3.5019 8.5905 H 0 0 0 0 0 0 2.4083 5.7784 4.2011 H 0 0 0 0 0 0 2.1746 8.3106 2.9876 H 0 0 0 0 0 0 0.8359 8.8646 3.9769 H 0 0 0 0 0 0 -1.6165 7.2877 -3.9389 H 0 0 0 0 0 0 -0.4104 8.3226 -4.6981 H 0 0 0 0 0 0 0.0187 6.6812 -4.2258 H 0 0 0 0 0 0 -1.0382 5.5964 -2.5688 H 0 0 0 0 0 0 -2.5585 5.0363 1.4526 H 0 0 0 0 0 0 -2.8852 2.8250 2.5314 H 0 0 0 0 0 0 -0.9973 1.2833 2.8219 H 0 0 0 0 0 0 1.6207 4.1238 0.8890 H 0 0 0 0 0 0 0.7687 -0.1023 2.0499 H 0 0 0 0 0 0 2.4232 0.0350 2.6339 H 0 0 0 0 0 0 1.1054 0.6170 3.6433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03853847 > 24.8285 > 8.34613e-05 > 1 $$$$ ZINC03853848 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.9629 7.9885 -3.8596 C 0 0 0 0 0 0 -0.2807 8.2286 -2.5527 C 0 0 0 0 0 0 -0.1320 7.4501 -1.4347 C 0 0 0 0 0 0 -0.5559 6.0887 -1.0350 C 0 0 0 0 0 0 -1.2525 5.3783 -1.8582 N 0 0 0 0 0 0 -0.1168 5.7305 0.2569 N 0 0 0 0 0 0 0.6304 6.6247 1.0812 C 0 0 0 0 0 0 0.9937 7.8243 0.7265 N 0 0 0 0 0 0 0.6209 8.2616 -0.5473 C 0 0 0 0 0 0 0.9285 9.4465 -1.0380 N 0 0 0 0 0 0 0.3706 9.4156 -2.2674 N 0 0 0 0 0 0 0.4452 10.2076 -2.8921 H 0 0 0 0 0 0 1.0596 5.9426 2.7296 S 0 0 0 0 0 0 2.0505 7.2918 3.4501 C 0 0 0 0 0 0 2.6601 6.9567 4.8120 C 0 0 0 0 0 0 2.9461 7.8717 5.5798 O 0 0 0 0 0 0 2.8544 5.6535 5.0771 N 0 0 0 0 0 0 3.3680 5.0122 6.2370 C 0 0 0 0 0 0 4.0595 5.6860 7.2738 C 0 0 0 0 0 0 4.5462 4.9707 8.3853 C 0 0 0 0 0 0 4.3537 3.5793 8.4713 C 0 0 0 0 0 0 3.6757 2.9018 7.4405 C 0 0 0 0 0 0 3.1871 3.6125 6.3274 C 0 0 0 0 0 0 2.3628 2.7510 5.0735 Cl 0 0 0 0 0 0 -0.4262 4.4811 0.6912 C 0 0 0 0 0 0 -1.6458 4.2369 1.3617 C 0 0 0 0 0 0 -1.9443 2.9471 1.8382 C 0 0 0 0 0 0 -1.0296 1.8929 1.6508 C 0 0 0 0 0 0 0.1946 2.1184 0.9737 C 0 0 0 0 0 0 0.4779 3.4120 0.4932 C 0 0 0 0 0 0 1.1478 1.1491 0.7499 O 0 0 0 0 0 0 0.9163 -0.1505 1.2727 C 0 0 0 0 0 0 -2.0280 7.8080 -3.7120 H 0 0 0 0 0 0 -0.8601 8.8453 -4.5259 H 0 0 0 0 0 0 -0.5357 7.1218 -4.3647 H 0 0 0 0 0 0 -1.4159 5.8914 -2.7098 H 0 0 0 0 0 0 2.8620 7.5485 2.7687 H 0 0 0 0 0 0 1.4242 8.1793 3.5487 H 0 0 0 0 0 0 2.5092 5.0218 4.3672 H 0 0 0 0 0 0 4.2353 6.7504 7.2389 H 0 0 0 0 0 0 5.0703 5.4945 9.1721 H 0 0 0 0 0 0 4.7281 3.0322 9.3247 H 0 0 0 0 0 0 3.5295 1.8335 7.5011 H 0 0 0 0 0 0 -2.3516 5.0414 1.5104 H 0 0 0 0 0 0 -2.8779 2.7660 2.3502 H 0 0 0 0 0 0 -1.2930 0.9188 2.0332 H 0 0 0 0 0 0 1.4090 3.5870 -0.0254 H 0 0 0 0 0 0 0.0279 -0.6047 0.8320 H 0 0 0 0 0 0 1.7658 -0.7904 1.0343 H 0 0 0 0 0 0 0.8131 -0.1308 2.3585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03853848 > 21.0025 > 0.000120058 > 1 $$$$ ZINC03853854 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.8439 -3.1847 1.7310 C 0 0 0 0 0 0 2.1005 -1.8816 1.4566 C 0 0 0 0 0 0 2.7282 -0.7842 0.7979 C 0 0 0 0 0 0 1.9874 0.3988 0.5638 C 0 0 0 0 0 0 0.6493 0.5048 0.9821 C 0 0 0 0 0 0 0.0368 -0.5740 1.6425 C 0 0 0 0 0 0 0.7551 -1.7603 1.8798 C 0 0 0 0 0 0 -0.0375 -3.0546 2.7075 Cl 0 0 0 0 0 0 4.0270 -0.8288 0.3934 N 0 0 0 0 0 0 4.2709 -1.2462 -0.9326 C 0 0 0 0 0 0 3.4024 -1.5923 -1.8235 N 0 0 0 0 0 0 5.7106 -1.2750 -1.2765 C 0 0 0 0 0 0 6.4408 -1.6031 -2.3888 C 0 0 0 0 0 0 7.7641 -1.4094 -2.0339 N 0 0 0 0 0 0 8.5612 -1.5636 -2.6373 H 0 0 0 0 0 0 7.9278 -0.9789 -0.7645 N 0 0 0 0 0 0 6.6888 -0.8999 -0.3201 C 0 0 0 0 0 0 6.3485 -0.4910 0.9719 N 0 0 0 0 0 0 5.0837 -0.4642 1.2817 C 0 0 0 0 0 0 4.5145 0.0458 2.9488 S 0 0 0 0 0 0 6.0892 0.2868 3.8343 C 0 0 0 0 0 0 5.9183 0.4220 5.3467 C 0 0 0 0 0 0 6.6788 1.1533 5.9762 O 0 0 0 0 0 0 4.9302 -0.3069 5.8910 N 0 0 0 0 0 0 4.4734 -0.4125 7.2287 C 0 0 0 0 0 0 5.1156 0.1785 8.3425 C 0 0 0 0 0 0 4.5817 0.0120 9.6336 C 0 0 0 0 0 0 3.4103 -0.7440 9.8191 C 0 0 0 0 0 0 2.7708 -1.3373 8.7142 C 0 0 0 0 0 0 3.2987 -1.1774 7.4088 C 0 0 0 0 0 0 2.7342 -1.7295 6.2746 O 0 0 0 0 0 0 1.5284 -2.4666 6.4134 C 0 0 0 0 0 0 6.0421 -2.0784 -3.7475 C 0 0 0 0 0 0 2.2687 -4.0304 1.3536 H 0 0 0 0 0 0 3.8248 -3.2334 1.2612 H 0 0 0 0 0 0 2.9798 -3.3163 2.8046 H 0 0 0 0 0 0 2.4519 1.2322 0.0561 H 0 0 0 0 0 0 0.0943 1.4128 0.7968 H 0 0 0 0 0 0 -0.9901 -0.4946 1.9683 H 0 0 0 0 0 0 3.8654 -1.8443 -2.6825 H 0 0 0 0 0 0 6.7470 -0.5630 3.6509 H 0 0 0 0 0 0 6.5908 1.1711 3.4399 H 0 0 0 0 0 0 4.3670 -0.8313 5.2367 H 0 0 0 0 0 0 6.0175 0.7610 8.2340 H 0 0 0 0 0 0 5.0747 0.4662 10.4811 H 0 0 0 0 0 0 3.0023 -0.8704 10.8115 H 0 0 0 0 0 0 1.8760 -1.9120 8.8960 H 0 0 0 0 0 0 1.6666 -3.3422 7.0490 H 0 0 0 0 0 0 0.7264 -1.8475 6.8178 H 0 0 0 0 0 0 1.2090 -2.8199 5.4333 H 0 0 0 0 0 0 5.4955 -3.0196 -3.6828 H 0 0 0 0 0 0 5.4037 -1.3452 -4.2413 H 0 0 0 0 0 0 6.9124 -2.2427 -4.3833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03853854 > 16.8731 > 0.000121993 > 1 $$$$ ZINC03853862 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.7255 -4.9743 -3.3564 C 0 0 0 0 0 0 2.7315 -5.0825 -1.8666 C 0 0 0 0 0 0 2.1620 -4.3144 -0.8849 C 0 0 0 0 0 0 1.3251 -3.0934 -0.8550 C 0 0 0 0 0 0 0.9852 -2.5323 -1.9672 N 0 0 0 0 0 0 0.9903 -2.6846 0.4529 N 0 0 0 0 0 0 1.4266 -3.3998 1.6085 C 0 0 0 0 0 0 2.1603 -4.4754 1.5754 N 0 0 0 0 0 0 2.5460 -4.9558 0.3210 C 0 0 0 0 0 0 3.2872 -6.0315 0.1408 N 0 0 0 0 0 0 3.3953 -6.0994 -1.2035 N 0 0 0 0 0 0 3.9222 -6.8412 -1.6457 H 0 0 0 0 0 0 0.8525 -2.6772 3.1935 S 0 0 0 0 0 0 1.4710 -3.8847 4.4110 C 0 0 0 0 0 0 0.9296 -3.6593 5.8226 C 0 0 0 0 0 0 1.6237 -3.9656 6.7890 O 0 0 0 0 0 0 -0.3077 -3.1429 5.9020 N 0 0 0 0 0 0 -1.0996 -2.7825 7.0211 C 0 0 0 0 0 0 -0.7708 -3.0853 8.3636 C 0 0 0 0 0 0 -1.6282 -2.6878 9.4059 C 0 0 0 0 0 0 -2.8151 -1.9917 9.1145 C 0 0 0 0 0 0 -3.1487 -1.6930 7.7797 C 0 0 0 0 0 0 -2.2933 -2.0877 6.7211 C 0 0 0 0 0 0 -2.5495 -1.8357 5.3866 O 0 0 0 0 0 0 -3.7250 -1.1129 5.0510 C 0 0 0 0 0 0 0.2170 -1.5737 0.5713 C 0 0 0 0 0 0 0.8117 -0.2922 0.6487 C 0 0 0 0 0 0 0.0099 0.8568 0.7943 C 0 0 0 0 0 0 -1.3912 0.7335 0.8641 C 0 0 0 0 0 0 -1.9913 -0.5372 0.7812 C 0 0 0 0 0 0 -1.1921 -1.6859 0.6291 C 0 0 0 0 0 0 -3.7067 -0.6879 0.8780 Cl 0 0 0 0 0 0 3.1616 -4.0277 -3.6768 H 0 0 0 0 0 0 3.3014 -5.7777 -3.8164 H 0 0 0 0 0 0 1.7079 -5.0310 -3.7438 H 0 0 0 0 0 0 1.3676 -3.0441 -2.7470 H 0 0 0 0 0 0 1.1892 -4.8916 4.1020 H 0 0 0 0 0 0 2.5609 -3.8488 4.4285 H 0 0 0 0 0 0 -0.7354 -2.9037 5.0186 H 0 0 0 0 0 0 0.1295 -3.6229 8.6192 H 0 0 0 0 0 0 -1.3725 -2.9200 10.4297 H 0 0 0 0 0 0 -3.4722 -1.6879 9.9165 H 0 0 0 0 0 0 -4.0685 -1.1604 7.5951 H 0 0 0 0 0 0 -4.6240 -1.6482 5.3595 H 0 0 0 0 0 0 -3.7235 -0.1183 5.4989 H 0 0 0 0 0 0 -3.7725 -0.9862 3.9695 H 0 0 0 0 0 0 1.8865 -0.1920 0.5952 H 0 0 0 0 0 0 0.4703 1.8324 0.8525 H 0 0 0 0 0 0 -2.0078 1.6131 0.9784 H 0 0 0 0 0 0 -1.6614 -2.6563 0.5638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC03853862 > 16.0748 > 8.72771e-05 > 1 $$$$ ZINC03853864 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.0144 2.1949 -1.5042 C 0 0 0 0 0 0 -2.3685 2.6952 -2.7943 C 0 0 0 0 0 0 -0.9551 2.8088 -2.8830 C 0 0 0 0 0 0 -0.3669 3.2779 -4.0822 C 0 0 0 0 0 0 -1.1690 3.6176 -5.1854 C 0 0 0 0 0 0 -2.5668 3.5059 -5.0973 C 0 0 0 0 0 0 -3.1695 3.0530 -3.9095 C 0 0 0 0 0 0 -4.8955 2.9635 -3.8570 Cl 0 0 0 0 0 0 -0.1827 2.4898 -1.7311 N 0 0 0 0 0 0 1.1118 2.1395 -1.6213 C 0 0 0 0 0 0 1.8932 2.0649 -2.5659 O 0 0 0 0 0 0 1.6158 1.8177 -0.2129 C 0 0 0 0 0 0 0.2925 1.5245 1.0083 S 0 0 0 0 0 0 1.2511 1.1918 2.5371 C 0 0 0 0 0 0 2.5533 1.2126 2.5408 N 0 0 0 0 0 0 3.1996 0.9452 3.7507 C 0 0 0 0 0 0 2.4849 0.6616 4.9430 C 0 0 0 0 0 0 3.4654 0.4591 5.8787 C 0 0 0 0 0 0 4.6618 0.6313 5.2053 N 0 0 0 0 0 0 5.5826 0.5486 5.6161 H 0 0 0 0 0 0 4.5100 0.9312 3.8974 N 0 0 0 0 0 0 3.4114 0.1222 7.3329 C 0 0 0 0 0 0 1.0042 0.6412 4.9471 C 0 0 0 0 0 0 0.3796 0.3868 6.0482 N 0 0 0 0 0 0 0.4443 0.9192 3.6824 N 0 0 0 0 0 0 -0.9113 0.9213 3.5933 C 0 0 0 0 0 0 -1.6424 2.1090 3.8218 C 0 0 0 0 0 0 -3.0451 2.1212 3.6957 C 0 0 0 0 0 0 -3.7433 0.9403 3.3414 C 0 0 0 0 0 0 -3.0113 -0.2440 3.1277 C 0 0 0 0 0 0 -1.6094 -0.2597 3.2552 C 0 0 0 0 0 0 -5.1095 0.8635 3.1866 O 0 0 0 0 0 0 -5.8796 2.0298 3.4379 C 0 0 0 0 0 0 -3.0309 2.9903 -0.7591 H 0 0 0 0 0 0 -4.0374 1.8516 -1.6491 H 0 0 0 0 0 0 -2.4675 1.3459 -1.0939 H 0 0 0 0 0 0 0.7026 3.3957 -4.1768 H 0 0 0 0 0 0 -0.7097 3.9717 -6.0968 H 0 0 0 0 0 0 -3.1832 3.7744 -5.9428 H 0 0 0 0 0 0 -0.6963 2.4341 -0.8650 H 0 0 0 0 0 0 2.2533 0.9343 -0.2651 H 0 0 0 0 0 0 2.2431 2.6428 0.1255 H 0 0 0 0 0 0 2.8958 -0.8254 7.4911 H 0 0 0 0 0 0 4.4112 0.0312 7.7582 H 0 0 0 0 0 0 2.8828 0.8965 7.8896 H 0 0 0 0 0 0 1.0381 0.2257 6.7940 H 0 0 0 0 0 0 -1.1233 3.0162 4.0946 H 0 0 0 0 0 0 -3.5619 3.0506 3.8777 H 0 0 0 0 0 0 -3.5344 -1.1519 2.8652 H 0 0 0 0 0 0 -1.0682 -1.1796 3.0888 H 0 0 0 0 0 0 -5.7566 2.3753 4.4653 H 0 0 0 0 0 0 -5.6182 2.8357 2.7508 H 0 0 0 0 0 0 -6.9354 1.8020 3.2915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03853864 > 23.0416 > 7.66072e-05 > 1 $$$$ ZINC03853865 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.3582 -0.2406 7.2658 C 0 0 0 0 0 0 3.3035 -0.0615 5.7839 C 0 0 0 0 0 0 2.2810 0.2678 4.9330 C 0 0 0 0 0 0 0.8417 0.5804 5.0868 C 0 0 0 0 0 0 0.3190 0.5781 6.2676 N 0 0 0 0 0 0 0.2015 0.8547 3.8599 N 0 0 0 0 0 0 0.9010 0.8334 2.6159 C 0 0 0 0 0 0 2.1687 0.5628 2.4881 N 0 0 0 0 0 0 2.8873 0.2710 3.6505 C 0 0 0 0 0 0 4.1729 -0.0226 3.6668 N 0 0 0 0 0 0 4.4172 -0.2255 4.9794 N 0 0 0 0 0 0 5.3426 -0.4739 5.3035 H 0 0 0 0 0 0 -0.1433 1.2331 1.1612 S 0 0 0 0 0 0 1.0624 1.1440 -0.2037 C 0 0 0 0 0 0 0.4931 1.5282 -1.5705 C 0 0 0 0 0 0 1.0708 1.1461 -2.5845 O 0 0 0 0 0 0 -0.6171 2.2858 -1.5668 N 0 0 0 0 0 0 -1.3986 2.8004 -2.6374 C 0 0 0 0 0 0 -1.0397 2.7026 -4.0047 C 0 0 0 0 0 0 -1.8756 3.2462 -4.9997 C 0 0 0 0 0 0 -3.0730 3.8936 -4.6429 C 0 0 0 0 0 0 -3.4335 3.9992 -3.2866 C 0 0 0 0 0 0 -2.6013 3.4576 -2.2882 C 0 0 0 0 0 0 -3.0688 3.6086 -0.6289 Cl 0 0 0 0 0 0 -1.1240 1.1483 3.9070 C 0 0 0 0 0 0 -1.5571 2.4865 4.0450 C 0 0 0 0 0 0 -2.9310 2.7958 4.0603 C 0 0 0 0 0 0 -3.8988 1.7675 3.9441 C 0 0 0 0 0 0 -3.4622 0.4338 3.8227 C 0 0 0 0 0 0 -2.0895 0.1219 3.8053 C 0 0 0 0 0 0 -5.2597 1.9792 3.9430 O 0 0 0 0 0 0 -5.7292 3.3166 4.0277 C 0 0 0 0 0 0 2.6749 -1.0279 7.5852 H 0 0 0 0 0 0 4.3598 -0.5156 7.5972 H 0 0 0 0 0 0 3.0805 0.6816 7.7770 H 0 0 0 0 0 0 1.0159 0.3456 6.9574 H 0 0 0 0 0 0 1.4613 0.1304 -0.2591 H 0 0 0 0 0 0 1.9021 1.8050 0.0124 H 0 0 0 0 0 0 -0.9879 2.4845 -0.6475 H 0 0 0 0 0 0 -0.1285 2.2186 -4.3208 H 0 0 0 0 0 0 -1.5935 3.1648 -6.0399 H 0 0 0 0 0 0 -3.7130 4.3096 -5.4079 H 0 0 0 0 0 0 -4.3507 4.4971 -3.0086 H 0 0 0 0 0 0 -0.8308 3.2807 4.1360 H 0 0 0 0 0 0 -3.2157 3.8312 4.1633 H 0 0 0 0 0 0 -4.1916 -0.3584 3.7407 H 0 0 0 0 0 0 -1.7771 -0.9077 3.7108 H 0 0 0 0 0 0 -6.8187 3.3178 3.9970 H 0 0 0 0 0 0 -5.4256 3.7867 4.9640 H 0 0 0 0 0 0 -5.3752 3.9173 3.1887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03853865 > 18.7944 > 6.28773e-05 > 1 $$$$ ZINC03853869 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.6388 -3.1275 0.3463 C 0 0 0 0 0 0 -8.1894 -2.8947 0.6224 C 0 0 0 0 0 0 -7.3658 -1.8260 0.3824 C 0 0 0 0 0 0 -7.5284 -0.4865 -0.2274 C 0 0 0 0 0 0 -8.6886 -0.1320 -0.6698 N 0 0 0 0 0 0 -6.3327 0.2624 -0.2443 N 0 0 0 0 0 0 -5.1100 -0.2456 0.2883 C 0 0 0 0 0 0 -4.9748 -1.4238 0.8266 N 0 0 0 0 0 0 -6.1058 -2.2425 0.8835 C 0 0 0 0 0 0 -6.1103 -3.4567 1.3975 N 0 0 0 0 0 0 -7.3924 -3.8473 1.2322 N 0 0 0 0 0 0 -7.7012 -4.7604 1.5393 H 0 0 0 0 0 0 -3.6929 0.9143 0.1587 S 0 0 0 0 0 0 -2.3482 -0.0579 0.9181 C 0 0 0 0 0 0 -0.9866 0.6403 0.9552 C 0 0 0 0 0 0 -0.0343 0.0493 1.4565 O 0 0 0 0 0 0 -0.9141 1.8713 0.4156 N 0 0 0 0 0 0 0.1957 2.7538 0.2997 C 0 0 0 0 0 0 0.0640 3.8344 -0.5996 C 0 0 0 0 0 0 1.1110 4.7621 -0.7629 C 0 0 0 0 0 0 2.2987 4.6215 -0.0210 C 0 0 0 0 0 0 2.4372 3.5552 0.8866 C 0 0 0 0 0 0 1.3912 2.6261 1.0502 C 0 0 0 0 0 0 3.8891 3.3931 1.8036 Cl 0 0 0 0 0 0 -6.3910 1.5030 -0.7943 C 0 0 0 0 0 0 -6.7100 2.6259 0.0023 C 0 0 0 0 0 0 -6.7514 3.9154 -0.5626 C 0 0 0 0 0 0 -6.4766 4.1040 -1.9398 C 0 0 0 0 0 0 -6.1677 2.9806 -2.7314 C 0 0 0 0 0 0 -6.1278 1.6903 -2.1698 C 0 0 0 0 0 0 -6.4886 5.3270 -2.5729 O 0 0 0 0 0 0 -6.8629 6.4692 -1.8167 C 0 0 0 0 0 0 -10.2540 -2.3921 0.8654 H 0 0 0 0 0 0 -9.8453 -3.0538 -0.7218 H 0 0 0 0 0 0 -9.9535 -4.1173 0.6778 H 0 0 0 0 0 0 -9.3581 -0.8714 -0.5253 H 0 0 0 0 0 0 -2.2357 -0.9963 0.3740 H 0 0 0 0 0 0 -2.6288 -0.3166 1.9397 H 0 0 0 0 0 0 -1.7765 2.1876 -0.0023 H 0 0 0 0 0 0 -0.8400 3.9596 -1.1787 H 0 0 0 0 0 0 1.0037 5.5825 -1.4576 H 0 0 0 0 0 0 3.1039 5.3313 -0.1429 H 0 0 0 0 0 0 1.5309 1.8291 1.7645 H 0 0 0 0 0 0 -6.9263 2.4964 1.0527 H 0 0 0 0 0 0 -6.9989 4.7433 0.0834 H 0 0 0 0 0 0 -5.9643 3.1122 -3.7840 H 0 0 0 0 0 0 -5.8952 0.8419 -2.7967 H 0 0 0 0 0 0 -7.8720 6.3684 -1.4146 H 0 0 0 0 0 0 -6.1640 6.6528 -0.9997 H 0 0 0 0 0 0 -6.8523 7.3473 -2.4624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03853869 > 25.5065 > 0.000113438 > 1 $$$$ ZINC03853872 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.2357 3.3308 3.2713 C 0 0 0 0 0 0 -3.8090 3.9908 2.0013 C 0 0 0 0 0 0 -3.0139 3.5710 0.9672 C 0 0 0 0 0 0 -2.2563 2.3383 0.6541 C 0 0 0 0 0 0 -2.2639 1.3588 1.4958 N 0 0 0 0 0 0 -1.5914 2.3996 -0.5875 N 0 0 0 0 0 0 -1.6472 3.5524 -1.4260 C 0 0 0 0 0 0 -2.3084 4.6377 -1.1407 N 0 0 0 0 0 0 -3.0112 4.6676 0.0669 C 0 0 0 0 0 0 -3.7282 5.6960 0.4763 N 0 0 0 0 0 0 -4.2128 5.2702 1.6626 N 0 0 0 0 0 0 -4.8140 5.8618 2.2209 H 0 0 0 0 0 0 -0.7006 3.3820 -2.9877 S 0 0 0 0 0 0 -1.2136 4.8623 -3.9176 C 0 0 0 0 0 0 -1.0369 4.6958 -5.4244 C 0 0 0 0 0 0 -0.5676 5.6183 -6.0867 O 0 0 0 0 0 0 -1.4372 3.5156 -5.9245 N 0 0 0 0 0 0 -1.3954 2.9986 -7.2432 C 0 0 0 0 0 0 -1.0665 3.7595 -8.3898 C 0 0 0 0 0 0 -1.0609 3.1532 -9.6594 C 0 0 0 0 0 0 -1.3854 1.7909 -9.7906 C 0 0 0 0 0 0 -1.7183 1.0316 -8.6527 C 0 0 0 0 0 0 -1.7273 1.6307 -7.3685 C 0 0 0 0 0 0 -2.0429 0.9572 -6.2038 O 0 0 0 0 0 0 -2.3984 -0.4142 -6.2934 C 0 0 0 0 0 0 -0.9027 1.2906 -0.9648 C 0 0 0 0 0 0 0.4412 1.1247 -0.5527 C 0 0 0 0 0 0 1.1725 -0.0154 -0.9375 C 0 0 0 0 0 0 0.5666 -1.0023 -1.7371 C 0 0 0 0 0 0 -0.7705 -0.8479 -2.1499 C 0 0 0 0 0 0 -1.5080 0.2901 -1.7681 C 0 0 0 0 0 0 -3.1392 0.4449 -2.3245 Cl 0 0 0 0 0 0 -4.7766 2.4071 3.0636 H 0 0 0 0 0 0 -3.3714 3.0895 3.8907 H 0 0 0 0 0 0 -4.8929 3.9763 3.8544 H 0 0 0 0 0 0 -2.8287 1.5942 2.2969 H 0 0 0 0 0 0 -2.2686 5.0712 -3.7398 H 0 0 0 0 0 0 -0.6507 5.7262 -3.5633 H 0 0 0 0 0 0 -1.7656 2.8437 -5.2453 H 0 0 0 0 0 0 -0.8192 4.8079 -8.3219 H 0 0 0 0 0 0 -0.8080 3.7376 -10.5324 H 0 0 0 0 0 0 -1.3807 1.3277 -10.7667 H 0 0 0 0 0 0 -1.9632 -0.0096 -8.7927 H 0 0 0 0 0 0 -3.2876 -0.5563 -6.9089 H 0 0 0 0 0 0 -1.5796 -1.0128 -6.6948 H 0 0 0 0 0 0 -2.6243 -0.7920 -5.2961 H 0 0 0 0 0 0 0.9100 1.8753 0.0671 H 0 0 0 0 0 0 2.1974 -0.1331 -0.6152 H 0 0 0 0 0 0 1.1261 -1.8785 -2.0321 H 0 0 0 0 0 0 -1.2358 -1.6044 -2.7641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 M END > ZINC03853872 > 10.8939 > 8.19545e-05 > 1 $$$$ ZINC03854125 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.9560 8.5261 4.7483 C 0 0 0 0 0 0 6.9661 7.5714 4.1143 C 0 0 0 0 0 0 5.8646 7.0925 4.8505 C 0 0 0 0 0 0 4.9367 6.2218 4.2481 C 0 0 0 0 0 0 5.0995 5.8148 2.9068 C 0 0 0 0 0 0 6.2109 6.2966 2.1732 C 0 0 0 0 0 0 7.1362 7.1695 2.7755 C 0 0 0 0 0 0 4.0788 4.9975 2.3487 N 0 0 0 0 0 0 4.0571 4.3391 1.1746 C 0 0 0 0 0 0 5.0617 4.1259 0.4944 O 0 0 0 0 0 0 2.7387 3.7965 0.8572 C 0 0 0 0 0 0 2.7415 2.5084 0.4565 C 0 0 0 0 0 0 1.5305 1.8254 0.0272 C 0 0 0 0 0 0 1.4930 0.5313 -0.5378 C 0 0 0 0 0 0 0.2367 0.0336 -0.9405 C 0 0 0 0 0 0 -0.9132 0.7277 -0.8227 N 0 0 0 0 0 0 -0.8594 1.9599 -0.2804 C 0 0 0 0 0 0 0.3384 2.5539 0.1597 C 0 0 0 0 0 0 0.3262 3.8119 0.7194 O 0 0 0 0 0 0 1.4528 4.6110 0.7976 C 0 0 0 0 0 0 1.2436 5.8719 0.8799 N 0 0 0 0 0 0 2.2215 6.8651 0.8384 C 0 0 0 0 0 0 2.3324 7.7564 1.9254 C 0 0 0 0 0 0 3.3211 8.7599 1.9258 C 0 0 0 0 0 0 4.2006 8.8963 0.8305 C 0 0 0 0 0 0 4.0528 8.0393 -0.2806 C 0 0 0 0 0 0 3.0632 7.0366 -0.2842 C 0 0 0 0 0 0 5.2868 9.9639 0.8309 C 0 0 0 0 0 0 4.8718 11.0115 0.1199 F 0 0 0 0 0 0 5.5690 10.3724 2.0691 F 0 0 0 0 0 0 6.4046 9.4887 0.2803 F 0 0 0 0 0 0 -2.1770 2.6958 -0.1617 C 0 0 0 0 0 0 2.7423 -0.3086 -0.7446 C 0 0 0 0 0 0 3.3566 -0.6785 0.4724 O 0 0 0 0 0 0 8.9733 8.2889 4.4358 H 0 0 0 0 0 0 7.7340 9.5500 4.4462 H 0 0 0 0 0 0 7.9166 8.4721 5.8366 H 0 0 0 0 0 0 5.7215 7.3977 5.8769 H 0 0 0 0 0 0 4.0925 5.8778 4.8274 H 0 0 0 0 0 0 6.3645 6.0346 1.1374 H 0 0 0 0 0 0 7.9706 7.5396 2.1970 H 0 0 0 0 0 0 3.2141 4.9821 2.8647 H 0 0 0 0 0 0 3.6597 1.9380 0.4542 H 0 0 0 0 0 0 0.1493 -0.9481 -1.3826 H 0 0 0 0 0 0 1.6696 7.6618 2.7733 H 0 0 0 0 0 0 3.4129 9.4217 2.7741 H 0 0 0 0 0 0 4.7103 8.1507 -1.1301 H 0 0 0 0 0 0 2.9699 6.3881 -1.1436 H 0 0 0 0 0 0 -2.4022 2.8927 0.8861 H 0 0 0 0 0 0 -2.1230 3.6490 -0.6872 H 0 0 0 0 0 0 -2.9972 2.1163 -0.5863 H 0 0 0 0 0 0 2.4965 -1.2135 -1.3026 H 0 0 0 0 0 0 3.4536 0.2503 -1.3546 H 0 0 0 0 0 0 4.1129 -1.2168 0.2859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC03854125 > 10.3211 > 0.000105474 > 1 $$$$ ZINC03854142 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.7340 0.8218 -3.1186 C 0 0 0 0 0 0 -0.4477 0.6054 -2.1959 C 0 0 0 0 0 0 -0.4039 1.0781 -0.8692 C 0 0 0 0 0 0 -1.4889 0.8455 -0.0034 C 0 0 0 0 0 0 -2.6243 0.1522 -0.4635 C 0 0 0 0 0 0 -2.6965 -0.2859 -1.8064 C 0 0 0 0 0 0 -1.5899 -0.0812 -2.6564 C 0 0 0 0 0 0 -3.7942 -0.9908 -2.3035 N 0 0 0 0 0 0 -5.0222 -0.6441 -2.2156 C 0 0 0 0 0 0 -5.6729 0.6822 -1.8472 C 0 0 0 0 0 0 -6.9772 0.7111 -1.4990 C 0 0 0 0 0 0 -7.8188 -0.4761 -1.5287 C 0 0 0 0 0 0 -9.1345 -0.5460 -1.0194 C 0 0 0 0 0 0 -9.7926 -1.7913 -1.0873 C 0 0 0 0 0 0 -9.2304 -2.9057 -1.5976 N 0 0 0 0 0 0 -7.9747 -2.8211 -2.0788 C 0 0 0 0 0 0 -7.2269 -1.6289 -2.0663 C 0 0 0 0 0 0 -5.9526 -1.5980 -2.5856 O 0 0 0 0 0 0 -7.3890 -4.0956 -2.6480 C 0 0 0 0 0 0 -9.8329 0.6469 -0.3888 C 0 0 0 0 0 0 -10.0756 1.6869 -1.3133 O 0 0 0 0 0 0 -4.9722 1.9572 -1.6868 C 0 0 0 0 0 0 -5.1908 2.7388 -0.7595 O 0 0 0 0 0 0 -4.1218 2.2280 -2.6965 N 0 0 0 0 0 0 -3.2951 3.3695 -2.8982 C 0 0 0 0 0 0 -3.5404 4.6333 -2.3075 C 0 0 0 0 0 0 -2.6804 5.7178 -2.5641 C 0 0 0 0 0 0 -1.5750 5.5553 -3.4200 C 0 0 0 0 0 0 -1.3287 4.3097 -4.0325 C 0 0 0 0 0 0 -2.1941 3.2258 -3.7692 C 0 0 0 0 0 0 -0.1315 4.1445 -4.9572 C 0 0 0 0 0 0 -0.0192 5.2059 -5.7559 F 0 0 0 0 0 0 0.9780 4.0383 -4.2276 F 0 0 0 0 0 0 -0.2485 3.0560 -5.7192 F 0 0 0 0 0 0 1.2736 1.7319 -2.8553 H 0 0 0 0 0 0 1.4249 -0.0184 -3.0464 H 0 0 0 0 0 0 0.4108 0.9107 -4.1560 H 0 0 0 0 0 0 0.4664 1.6054 -0.5053 H 0 0 0 0 0 0 -1.4486 1.1936 1.0183 H 0 0 0 0 0 0 -3.4410 -0.0305 0.2200 H 0 0 0 0 0 0 -1.6180 -0.4575 -3.6691 H 0 0 0 0 0 0 -7.4447 1.6381 -1.1985 H 0 0 0 0 0 0 -10.7981 -1.9039 -0.7092 H 0 0 0 0 0 0 -6.4599 -4.3434 -2.1349 H 0 0 0 0 0 0 -8.0763 -4.9348 -2.5371 H 0 0 0 0 0 0 -7.1727 -3.9666 -3.7082 H 0 0 0 0 0 0 -10.7837 0.3359 0.0469 H 0 0 0 0 0 0 -9.2231 1.0268 0.4323 H 0 0 0 0 0 0 -10.5344 2.3894 -0.8747 H 0 0 0 0 0 0 -3.9686 1.4609 -3.3335 H 0 0 0 0 0 0 -4.3849 4.7990 -1.6552 H 0 0 0 0 0 0 -2.8714 6.6758 -2.1025 H 0 0 0 0 0 0 -0.9123 6.3863 -3.6143 H 0 0 0 0 0 0 -1.9935 2.2723 -4.2339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 9 18 1 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 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 M END > ZINC03854142 > 11.5411 > 9.04528e-05 > 1 $$$$ ZINC03854150 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.1575 -8.6626 0.0924 C 0 0 0 0 0 0 -0.7762 -7.5739 -0.9113 C 0 0 0 0 0 0 -1.1348 -6.3148 -0.3611 O 0 0 0 0 0 0 -0.7019 -5.1778 -1.0054 C 0 0 0 0 0 0 -0.8588 -3.9570 -0.3210 C 0 0 0 0 0 0 -0.4053 -2.7500 -0.8853 C 0 0 0 0 0 0 0.2353 -2.7521 -2.1440 C 0 0 0 0 0 0 0.3367 -3.9608 -2.8611 C 0 0 0 0 0 0 -0.1189 -5.1673 -2.2961 C 0 0 0 0 0 0 0.7272 -1.5821 -2.7216 N 0 0 0 0 0 0 1.6161 -0.8155 -2.2108 C 0 0 0 0 0 0 2.5520 -1.0073 -1.0231 C 0 0 0 0 0 0 3.1830 0.0578 -0.4859 C 0 0 0 0 0 0 3.0627 1.3968 -1.0427 C 0 0 0 0 0 0 3.5736 2.5683 -0.4411 C 0 0 0 0 0 0 3.3299 3.7941 -1.0941 C 0 0 0 0 0 0 2.6340 3.9013 -2.2440 N 0 0 0 0 0 0 2.1544 2.7737 -2.8043 C 0 0 0 0 0 0 2.3419 1.4969 -2.2424 C 0 0 0 0 0 0 1.8404 0.3793 -2.8707 O 0 0 0 0 0 0 1.3862 2.9445 -4.0975 C 0 0 0 0 0 0 4.3354 2.5484 0.8735 C 0 0 0 0 0 0 5.5682 1.8654 0.7775 O 0 0 0 0 0 0 2.7285 -2.2558 -0.2822 C 0 0 0 0 0 0 2.7438 -2.3252 0.9478 O 0 0 0 0 0 0 3.0017 -3.3069 -1.0782 N 0 0 0 0 0 0 3.0953 -4.6854 -0.7401 C 0 0 0 0 0 0 3.7174 -5.5405 -1.6750 C 0 0 0 0 0 0 3.7967 -6.9256 -1.4326 C 0 0 0 0 0 0 3.2455 -7.4702 -0.2581 C 0 0 0 0 0 0 2.6139 -6.6283 0.6768 C 0 0 0 0 0 0 2.5376 -5.2427 0.4377 C 0 0 0 0 0 0 2.0683 -7.1510 1.8009 F 0 0 0 0 0 0 3.3158 -8.8043 -0.0369 F 0 0 0 0 0 0 -0.9030 -9.6518 -0.2879 H 0 0 0 0 0 0 -0.6306 -8.5207 1.0364 H 0 0 0 0 0 0 -2.2276 -8.6456 0.2994 H 0 0 0 0 0 0 -1.3008 -7.7363 -1.8538 H 0 0 0 0 0 0 0.2967 -7.6207 -1.1046 H 0 0 0 0 0 0 -1.3194 -3.9510 0.6559 H 0 0 0 0 0 0 -0.5313 -1.8296 -0.3339 H 0 0 0 0 0 0 0.7829 -3.9694 -3.8447 H 0 0 0 0 0 0 -0.0050 -6.0734 -2.8702 H 0 0 0 0 0 0 3.8157 -0.0608 0.3824 H 0 0 0 0 0 0 3.6934 4.7219 -0.6772 H 0 0 0 0 0 0 0.3852 2.5252 -3.9974 H 0 0 0 0 0 0 1.2917 3.9961 -4.3695 H 0 0 0 0 0 0 1.8975 2.4249 -4.9075 H 0 0 0 0 0 0 4.5249 3.5685 1.2113 H 0 0 0 0 0 0 3.7178 2.0763 1.6390 H 0 0 0 0 0 0 6.0077 1.9026 1.6154 H 0 0 0 0 0 0 3.0780 -3.0937 -2.0601 H 0 0 0 0 0 0 4.1389 -5.1433 -2.5871 H 0 0 0 0 0 0 4.2764 -7.5761 -2.1487 H 0 0 0 0 0 0 2.0215 -4.6322 1.1631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 11 20 1 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 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 M END > ZINC03854150 > 6.71256 > 8.63524e-05 > 1 $$$$ ZINC03854162 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.7348 7.7173 -2.7155 C 0 0 0 0 0 0 5.8683 7.1255 -1.6030 C 0 0 0 0 0 0 4.9121 6.2588 -2.1952 O 0 0 0 0 0 0 4.1223 5.4992 -1.3612 C 0 0 0 0 0 0 3.3347 4.4986 -1.9632 C 0 0 0 0 0 0 2.5272 3.6492 -1.1838 C 0 0 0 0 0 0 2.5142 3.7774 0.2226 C 0 0 0 0 0 0 3.2498 4.8173 0.8246 C 0 0 0 0 0 0 4.0558 5.6671 0.0437 C 0 0 0 0 0 0 1.7585 2.9319 1.0335 N 0 0 0 0 0 0 1.8746 1.6589 1.0974 C 0 0 0 0 0 0 2.9351 0.7103 0.5494 C 0 0 0 0 0 0 2.6697 -0.6111 0.4620 C 0 0 0 0 0 0 1.4222 -1.1906 0.9407 C 0 0 0 0 0 0 1.0272 -2.5316 0.7324 C 0 0 0 0 0 0 -0.2363 -2.9168 1.2354 C 0 0 0 0 0 0 -1.0675 -2.0758 1.8868 N 0 0 0 0 0 0 -0.6741 -0.8017 2.0689 C 0 0 0 0 0 0 0.5634 -0.3103 1.6152 C 0 0 0 0 0 0 0.9199 0.9984 1.8487 O 0 0 0 0 0 0 -1.6430 0.0990 2.8046 C 0 0 0 0 0 0 1.9273 -3.5105 -0.0142 C 0 0 0 0 0 0 1.4036 -4.8168 -0.1367 O 0 0 0 0 0 0 4.2012 1.1173 -0.0623 C 0 0 0 0 0 0 4.6556 0.6074 -1.0877 O 0 0 0 0 0 0 4.8843 2.0075 0.6782 N 0 0 0 0 0 0 6.0709 2.7320 0.3744 C 0 0 0 0 0 0 6.6504 2.7975 -0.9171 C 0 0 0 0 0 0 7.8031 3.5747 -1.1419 C 0 0 0 0 0 0 8.3875 4.2962 -0.0847 C 0 0 0 0 0 0 7.8113 4.2456 1.1982 C 0 0 0 0 0 0 6.6568 3.4725 1.4265 C 0 0 0 0 0 0 5.9569 3.4523 3.0078 Cl 0 0 0 0 0 0 6.1268 8.2775 -3.4261 H 0 0 0 0 0 0 7.4858 8.3940 -2.3082 H 0 0 0 0 0 0 7.2525 6.9306 -3.2645 H 0 0 0 0 0 0 5.3665 7.9274 -1.0596 H 0 0 0 0 0 0 6.4998 6.5784 -0.9010 H 0 0 0 0 0 0 3.3621 4.3742 -3.0356 H 0 0 0 0 0 0 1.9392 2.8853 -1.6715 H 0 0 0 0 0 0 3.2172 4.9522 1.8961 H 0 0 0 0 0 0 4.6198 6.4353 0.5488 H 0 0 0 0 0 0 3.3958 -1.2834 0.0284 H 0 0 0 0 0 0 -0.6068 -3.9239 1.1142 H 0 0 0 0 0 0 -1.8858 0.9678 2.1929 H 0 0 0 0 0 0 -2.5705 -0.4228 3.0418 H 0 0 0 0 0 0 -1.1969 0.4473 3.7358 H 0 0 0 0 0 0 2.1201 -3.1209 -1.0150 H 0 0 0 0 0 0 2.8869 -3.5740 0.5007 H 0 0 0 0 0 0 2.0154 -5.3510 -0.6230 H 0 0 0 0 0 0 4.4611 2.2667 1.5575 H 0 0 0 0 0 0 6.2195 2.2775 -1.7590 H 0 0 0 0 0 0 8.2333 3.6204 -2.1323 H 0 0 0 0 0 0 9.2715 4.8925 -0.2595 H 0 0 0 0 0 0 8.2517 4.8045 2.0107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 11 20 1 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 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 M END > ZINC03854162 > 1.34426 > 9.33785e-05 > 1 $$$$ ZINC03854167 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.7880 -0.2377 1.9045 C 0 0 0 0 0 0 -2.8997 -1.7439 2.0103 C 0 0 0 0 0 0 -1.9242 -2.5766 1.4342 C 0 0 0 0 0 0 -2.0694 -3.9649 1.5667 C 0 0 0 0 0 0 -1.0137 -4.7767 0.9777 C 0 0 0 0 0 0 0.0644 -4.2437 0.3610 C 0 0 0 0 0 0 0.1989 -2.7367 0.2433 C 0 0 0 0 0 0 1.1841 -2.1344 -0.3017 N 0 0 0 0 0 0 1.2152 -0.7364 -0.3111 C 0 0 0 0 0 0 1.0987 -0.0726 -1.5496 C 0 0 0 0 0 0 1.1295 1.3319 -1.6129 C 0 0 0 0 0 0 1.2878 2.0817 -0.4343 C 0 0 0 0 0 0 1.4213 1.4279 0.8053 C 0 0 0 0 0 0 1.3922 0.0125 0.8828 C 0 0 0 0 0 0 1.5330 -0.6879 2.0647 O 0 0 0 0 0 0 1.5948 0.0418 3.2803 C 0 0 0 0 0 0 -0.8666 -2.0153 0.7595 O 0 0 0 0 0 0 1.0556 -5.2152 -0.1475 C 0 0 0 0 0 0 0.8493 -6.4301 -0.1860 O 0 0 0 0 0 0 2.2192 -4.6830 -0.5690 N 0 0 0 0 0 0 3.3778 -5.3022 -1.1132 C 0 0 0 0 0 0 4.2838 -4.4647 -1.7990 C 0 0 0 0 0 0 5.4646 -4.9929 -2.3558 C 0 0 0 0 0 0 5.7553 -6.3633 -2.2245 C 0 0 0 0 0 0 4.8654 -7.2059 -1.5311 C 0 0 0 0 0 0 3.6836 -6.6790 -0.9743 C 0 0 0 0 0 0 5.1459 -8.5239 -1.3936 F 0 0 0 0 0 0 6.8927 -6.8653 -2.7611 F 0 0 0 0 0 0 -3.1863 -4.4855 2.2608 C 0 0 0 0 0 0 -4.1071 -3.5549 2.7938 C 0 0 0 0 0 0 -3.9688 -2.2172 2.6760 N 0 0 0 0 0 0 -3.3803 -5.9894 2.4262 C 0 0 0 0 0 0 -4.5469 -6.3596 3.1318 O 0 0 0 0 0 0 -2.8719 0.0705 0.8627 H 0 0 0 0 0 0 -3.5709 0.2613 2.4761 H 0 0 0 0 0 0 -1.8213 0.0943 2.2833 H 0 0 0 0 0 0 -1.1167 -5.8475 1.0677 H 0 0 0 0 0 0 0.9775 -0.6434 -2.4587 H 0 0 0 0 0 0 1.0331 1.8321 -2.5657 H 0 0 0 0 0 0 1.3137 3.1608 -0.4808 H 0 0 0 0 0 0 1.5526 2.0388 1.6846 H 0 0 0 0 0 0 2.4832 0.6731 3.3212 H 0 0 0 0 0 0 0.7047 0.6563 3.4226 H 0 0 0 0 0 0 1.6488 -0.6567 4.1152 H 0 0 0 0 0 0 2.2295 -3.6665 -0.5448 H 0 0 0 0 0 0 4.0782 -3.4088 -1.9079 H 0 0 0 0 0 0 6.1516 -4.3486 -2.8839 H 0 0 0 0 0 0 3.0353 -7.3551 -0.4388 H 0 0 0 0 0 0 -4.9827 -3.8779 3.3368 H 0 0 0 0 0 0 -3.4152 -6.4529 1.4392 H 0 0 0 0 0 0 -2.5170 -6.4028 2.9497 H 0 0 0 0 0 0 -4.5894 -7.3039 3.1836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 31 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC03854167 > 3.72737 > 8.02418e-05 > 1 $$$$ ZINC03854173 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.8222 3.0752 -3.4225 C 0 0 0 0 0 0 -0.7156 2.5966 -2.5060 C 0 0 0 0 0 0 0.6180 2.5455 -2.9591 C 0 0 0 0 0 0 1.6437 2.1276 -2.0900 C 0 0 0 0 0 0 1.3512 1.7773 -0.7522 C 0 0 0 0 0 0 0.0060 1.7982 -0.3110 C 0 0 0 0 0 0 -1.0177 2.2116 -1.1848 C 0 0 0 0 0 0 -0.3989 1.3841 1.3185 Cl 0 0 0 0 0 0 2.3696 1.3712 0.1141 N 0 0 0 0 0 0 3.3199 2.1132 0.5388 C 0 0 0 0 0 0 3.5498 3.6153 0.4376 C 0 0 0 0 0 0 4.7779 4.1250 0.6713 C 0 0 0 0 0 0 5.8978 3.2963 1.0955 C 0 0 0 0 0 0 7.2330 3.7462 1.2071 C 0 0 0 0 0 0 8.2026 2.7959 1.6002 C 0 0 0 0 0 0 7.9161 1.5030 1.8624 N 0 0 0 0 0 0 6.6392 1.0945 1.7445 C 0 0 0 0 0 0 5.5923 1.9537 1.3645 C 0 0 0 0 0 0 4.3020 1.4814 1.2794 O 0 0 0 0 0 0 6.3723 -0.3639 2.0501 C 0 0 0 0 0 0 7.6036 5.1941 0.9036 C 0 0 0 0 0 0 8.9734 5.4985 1.0667 O 0 0 0 0 0 0 2.5767 4.5830 -0.0649 C 0 0 0 0 0 0 2.8527 5.4549 -0.8903 O 0 0 0 0 0 0 1.3914 4.5079 0.5698 N 0 0 0 0 0 0 0.1695 5.1838 0.2977 C 0 0 0 0 0 0 -0.0775 5.9349 -0.8754 C 0 0 0 0 0 0 -1.3358 6.5278 -1.0863 C 0 0 0 0 0 0 -2.3684 6.3759 -0.1390 C 0 0 0 0 0 0 -2.1327 5.6199 1.0327 C 0 0 0 0 0 0 -0.8679 5.0317 1.2412 C 0 0 0 0 0 0 -3.2242 5.4252 2.0700 C 0 0 0 0 0 0 -3.7171 7.0229 -0.3964 C 0 0 0 0 0 0 -2.1987 4.0399 -3.0803 H 0 0 0 0 0 0 -1.4696 3.1905 -4.4478 H 0 0 0 0 0 0 -2.6491 2.3646 -3.4261 H 0 0 0 0 0 0 0.8639 2.8321 -3.9715 H 0 0 0 0 0 0 2.6609 2.0917 -2.4521 H 0 0 0 0 0 0 -2.0354 2.2532 -0.8259 H 0 0 0 0 0 0 4.9582 5.1832 0.5481 H 0 0 0 0 0 0 9.2431 3.0648 1.7063 H 0 0 0 0 0 0 5.9063 -0.8478 1.1919 H 0 0 0 0 0 0 7.2939 -0.8970 2.2854 H 0 0 0 0 0 0 5.6983 -0.4506 2.9020 H 0 0 0 0 0 0 7.3193 5.4239 -0.1245 H 0 0 0 0 0 0 7.0273 5.8522 1.5554 H 0 0 0 0 0 0 9.1166 6.4077 0.8456 H 0 0 0 0 0 0 1.3357 3.8133 1.2985 H 0 0 0 0 0 0 0.6735 6.0583 -1.6402 H 0 0 0 0 0 0 -1.5019 7.0964 -1.9895 H 0 0 0 0 0 0 -0.6991 4.4464 2.1336 H 0 0 0 0 0 0 -4.0902 4.9345 1.6254 H 0 0 0 0 0 0 -2.8814 4.8071 2.9000 H 0 0 0 0 0 0 -3.5398 6.3861 2.4768 H 0 0 0 0 0 0 -4.4995 6.2659 -0.4508 H 0 0 0 0 0 0 -3.9640 7.7219 0.4030 H 0 0 0 0 0 0 -3.7208 7.5761 -1.3359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03854173 > 10.2749 > 6.47023e-05 > 1 $$$$ ZINC03854182 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.8354 5.0646 -1.2178 C 0 0 0 0 0 0 8.6053 5.3242 -0.3726 C 0 0 0 0 0 0 7.3289 5.3361 -0.9702 C 0 0 0 0 0 0 6.1809 5.5512 -0.1835 C 0 0 0 0 0 0 6.2957 5.7313 1.2139 C 0 0 0 0 0 0 7.5803 5.7589 1.8028 C 0 0 0 0 0 0 8.7276 5.5530 1.0134 C 0 0 0 0 0 0 7.7150 5.9398 3.1392 F 0 0 0 0 0 0 5.1660 5.9247 2.0124 N 0 0 0 0 0 0 4.2416 5.0638 2.2104 C 0 0 0 0 0 0 4.1388 3.5894 1.8414 C 0 0 0 0 0 0 2.9404 2.9693 1.8642 C 0 0 0 0 0 0 1.7257 3.6398 2.3066 C 0 0 0 0 0 0 0.4265 3.0906 2.2145 C 0 0 0 0 0 0 -0.6464 3.8951 2.6611 C 0 0 0 0 0 0 -0.4885 5.1410 3.1562 N 0 0 0 0 0 0 0.7567 5.6465 3.2300 C 0 0 0 0 0 0 1.8980 4.9348 2.8183 C 0 0 0 0 0 0 3.1479 5.5000 2.9361 O 0 0 0 0 0 0 0.8780 7.0465 3.7928 C 0 0 0 0 0 0 0.2009 1.6937 1.6458 C 0 0 0 0 0 0 -1.1484 1.2756 1.6276 O 0 0 0 0 0 0 5.2261 2.7905 1.2830 C 0 0 0 0 0 0 5.1081 2.0806 0.2833 O 0 0 0 0 0 0 6.3297 2.8081 2.0493 N 0 0 0 0 0 0 7.6334 2.3105 1.7847 C 0 0 0 0 0 0 8.0653 1.8378 0.5217 C 0 0 0 0 0 0 9.3995 1.4329 0.3379 C 0 0 0 0 0 0 10.3057 1.4876 1.4114 C 0 0 0 0 0 0 9.8836 1.9604 2.6681 C 0 0 0 0 0 0 8.5460 2.3850 2.8602 C 0 0 0 0 0 0 8.0641 2.8837 4.0528 O 0 0 0 0 0 0 9.0061 3.2758 5.0404 C 0 0 0 0 0 0 9.9314 0.8864 -1.2086 Cl 0 0 0 0 0 0 10.1289 5.9712 -1.7476 H 0 0 0 0 0 0 10.6747 4.7378 -0.6030 H 0 0 0 0 0 0 9.6376 4.2838 -1.9532 H 0 0 0 0 0 0 7.2231 5.1746 -2.0337 H 0 0 0 0 0 0 5.2091 5.5574 -0.6555 H 0 0 0 0 0 0 9.6976 5.5546 1.4870 H 0 0 0 0 0 0 2.8572 1.9392 1.5489 H 0 0 0 0 0 0 -1.6669 3.5444 2.6212 H 0 0 0 0 0 0 1.4707 7.0323 4.7071 H 0 0 0 0 0 0 1.3717 7.6987 3.0726 H 0 0 0 0 0 0 -0.1001 7.4694 4.0238 H 0 0 0 0 0 0 0.7735 0.9745 2.2330 H 0 0 0 0 0 0 0.5859 1.6608 0.6254 H 0 0 0 0 0 0 -1.1990 0.4098 1.2482 H 0 0 0 0 0 0 6.2689 3.3137 2.9226 H 0 0 0 0 0 0 7.4028 1.8019 -0.3289 H 0 0 0 0 0 0 11.3285 1.1720 1.2665 H 0 0 0 0 0 0 10.6056 1.9915 3.4691 H 0 0 0 0 0 0 8.4840 3.7768 5.8556 H 0 0 0 0 0 0 9.5238 2.4133 5.4616 H 0 0 0 0 0 0 9.7381 3.9780 4.6385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03854182 > 6.25977 > 6.95178e-05 > 1 $$$$ ZINC03854183 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.0974 8.3064 -0.7479 C 0 0 0 0 0 0 5.1009 7.4603 0.0163 C 0 0 0 0 0 0 4.3702 6.4574 -0.6517 C 0 0 0 0 0 0 3.4627 5.6497 0.0599 C 0 0 0 0 0 0 3.2987 5.8198 1.4538 C 0 0 0 0 0 0 3.9926 6.8592 2.1069 C 0 0 0 0 0 0 4.8963 7.6710 1.3949 C 0 0 0 0 0 0 2.4334 5.0162 2.1971 N 0 0 0 0 0 0 2.5026 3.7422 2.2986 C 0 0 0 0 0 0 3.5882 2.7524 1.8917 C 0 0 0 0 0 0 3.2955 1.4377 1.7964 C 0 0 0 0 0 0 1.9849 0.9039 2.1412 C 0 0 0 0 0 0 1.5749 -0.4293 1.9123 C 0 0 0 0 0 0 0.2516 -0.7680 2.2756 C 0 0 0 0 0 0 -0.6214 0.1092 2.8149 N 0 0 0 0 0 0 -0.2121 1.3750 3.0186 C 0 0 0 0 0 0 1.0830 1.8217 2.6998 C 0 0 0 0 0 0 1.4509 3.1244 2.9504 O 0 0 0 0 0 0 -1.2298 2.3179 3.6242 C 0 0 0 0 0 0 2.5227 -1.4479 1.2879 C 0 0 0 0 0 0 1.9798 -2.7434 1.1377 O 0 0 0 0 0 0 4.9252 3.1149 1.4215 C 0 0 0 0 0 0 5.4760 2.5836 0.4555 O 0 0 0 0 0 0 5.5478 3.9871 2.2322 N 0 0 0 0 0 0 6.7575 4.7076 2.0447 C 0 0 0 0 0 0 7.4688 4.7623 0.8215 C 0 0 0 0 0 0 8.6246 5.5553 0.7111 C 0 0 0 0 0 0 9.0819 6.2896 1.8189 C 0 0 0 0 0 0 8.3768 6.2441 3.0361 C 0 0 0 0 0 0 7.2026 5.4596 3.1554 C 0 0 0 0 0 0 6.4398 5.3866 4.3043 O 0 0 0 0 0 0 6.8020 6.2077 5.4048 C 0 0 0 0 0 0 9.4745 5.6417 -0.7869 Cl 0 0 0 0 0 0 5.5796 9.0818 -1.3128 H 0 0 0 0 0 0 6.8066 8.7864 -0.0732 H 0 0 0 0 0 0 6.6653 7.6907 -1.4464 H 0 0 0 0 0 0 4.5072 6.2978 -1.7114 H 0 0 0 0 0 0 2.9120 4.8840 -0.4670 H 0 0 0 0 0 0 3.8511 7.0214 3.1655 H 0 0 0 0 0 0 5.4382 8.4464 1.9159 H 0 0 0 0 0 0 4.0459 0.7377 1.4586 H 0 0 0 0 0 0 -0.1335 -1.7662 2.1300 H 0 0 0 0 0 0 -0.8820 2.6708 4.5947 H 0 0 0 0 0 0 -1.3736 3.1815 2.9750 H 0 0 0 0 0 0 -2.1943 1.8283 3.7616 H 0 0 0 0 0 0 2.8321 -1.0870 0.3057 H 0 0 0 0 0 0 3.4196 -1.5231 1.9043 H 0 0 0 0 0 0 2.6249 -3.3034 0.7297 H 0 0 0 0 0 0 5.0500 4.2610 3.0667 H 0 0 0 0 0 0 7.1344 4.2286 -0.0543 H 0 0 0 0 0 0 9.9715 6.8957 1.7298 H 0 0 0 0 0 0 8.7546 6.8277 3.8608 H 0 0 0 0 0 0 6.7905 7.2646 5.1348 H 0 0 0 0 0 0 6.0821 6.0665 6.2109 H 0 0 0 0 0 0 7.7865 5.9428 5.7928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03854183 > 0.874004 > 0.000131725 > 1 $$$$ ZINC03854184 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.3101 2.6220 1.4728 C 0 0 0 0 0 0 7.0319 1.8284 1.2996 C 0 0 0 0 0 0 5.9489 2.0287 2.1790 C 0 0 0 0 0 0 4.7620 1.2883 2.0193 C 0 0 0 0 0 0 4.6406 0.3481 0.9693 C 0 0 0 0 0 0 5.7352 0.1375 0.1068 C 0 0 0 0 0 0 6.9233 0.8763 0.2659 C 0 0 0 0 0 0 3.4890 -0.4220 0.7894 N 0 0 0 0 0 0 2.3538 0.1255 0.5921 C 0 0 0 0 0 0 1.0517 -0.6318 0.3983 C 0 0 0 0 0 0 -0.1028 0.0522 0.2351 C 0 0 0 0 0 0 -0.1693 1.5066 0.2319 C 0 0 0 0 0 0 -1.3636 2.2522 0.0974 C 0 0 0 0 0 0 -1.2524 3.6610 0.1239 C 0 0 0 0 0 0 -0.0802 4.3138 0.2707 N 0 0 0 0 0 0 1.0437 3.5850 0.3969 C 0 0 0 0 0 0 1.0517 2.1787 0.3849 C 0 0 0 0 0 0 2.2427 1.5052 0.5164 O 0 0 0 0 0 0 2.3327 4.3634 0.5565 C 0 0 0 0 0 0 -2.7118 1.5580 -0.0682 C 0 0 0 0 0 0 -3.8158 2.4323 -0.1797 O 0 0 0 0 0 0 0.9267 -2.1067 0.3929 C 0 0 0 0 0 0 -0.1515 -2.6882 0.2536 O 0 0 0 0 0 0 2.0780 -2.7866 0.5434 N 0 0 0 0 0 0 2.3585 -4.1805 0.5726 C 0 0 0 0 0 0 1.3772 -5.2021 0.5496 C 0 0 0 0 0 0 1.7627 -6.5545 0.5902 C 0 0 0 0 0 0 3.1245 -6.8966 0.6559 C 0 0 0 0 0 0 4.1051 -5.8875 0.6831 C 0 0 0 0 0 0 3.7287 -4.5222 0.6435 C 0 0 0 0 0 0 4.6301 -3.4775 0.6653 O 0 0 0 0 0 0 6.0076 -3.7719 0.8405 C 0 0 0 0 0 0 0.5662 -7.7963 0.5615 Cl 0 0 0 0 0 0 8.9925 2.0947 2.1397 H 0 0 0 0 0 0 8.8101 2.7692 0.5151 H 0 0 0 0 0 0 8.1040 3.6046 1.8982 H 0 0 0 0 0 0 6.0241 2.7463 2.9830 H 0 0 0 0 0 0 3.9443 1.4463 2.7072 H 0 0 0 0 0 0 5.6638 -0.5940 -0.6852 H 0 0 0 0 0 0 7.7498 0.7059 -0.4084 H 0 0 0 0 0 0 -1.0354 -0.4744 0.1005 H 0 0 0 0 0 0 -2.1204 4.2959 0.0268 H 0 0 0 0 0 0 3.0208 4.1186 -0.2525 H 0 0 0 0 0 0 2.1537 5.4389 0.5416 H 0 0 0 0 0 0 2.8108 4.1075 1.5018 H 0 0 0 0 0 0 -2.6799 0.9300 -0.9597 H 0 0 0 0 0 0 -2.8802 0.9014 0.7868 H 0 0 0 0 0 0 -4.6059 1.9203 -0.2789 H 0 0 0 0 0 0 2.9079 -2.2042 0.6390 H 0 0 0 0 0 0 0.3225 -4.9825 0.5050 H 0 0 0 0 0 0 3.4153 -7.9364 0.6863 H 0 0 0 0 0 0 5.1400 -6.1879 0.7328 H 0 0 0 0 0 0 6.4004 -4.3514 0.0043 H 0 0 0 0 0 0 6.5693 -2.8388 0.8878 H 0 0 0 0 0 0 6.1859 -4.3110 1.7719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03854184 > -6.77255 > 6.55331e-05 > 1 $$$$ ZINC03854191 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 8.6668 7.1286 -0.3885 C 0 0 0 0 0 0 7.3898 7.9418 -0.3504 C 0 0 0 0 0 0 6.1355 7.3068 -0.3059 C 0 0 0 0 0 0 4.9843 8.1063 -0.2697 C 0 0 0 0 0 0 3.7153 7.3952 -0.2042 C 0 0 0 0 0 0 3.6287 6.0472 -0.1473 C 0 0 0 0 0 0 4.8957 5.2115 -0.1504 C 0 0 0 0 0 0 4.9289 3.9396 -0.0507 N 0 0 0 0 0 0 6.1468 3.2523 -0.0500 C 0 0 0 0 0 0 6.3451 2.2306 -1.0144 C 0 0 0 0 0 0 7.5489 1.4911 -1.0561 C 0 0 0 0 0 0 8.5361 1.7939 -0.1064 C 0 0 0 0 0 0 8.3470 2.7725 0.8462 C 0 0 0 0 0 0 7.1591 3.5171 0.9114 C 0 0 0 0 0 0 9.4472 2.8573 1.6366 O 0 0 0 0 0 0 10.3425 1.8893 1.1520 C 0 0 0 0 0 0 9.7606 1.2322 0.0553 O 0 0 0 0 0 0 6.0683 5.9342 -0.3063 O 0 0 0 0 0 0 2.2580 5.4990 -0.0522 C 0 0 0 0 0 0 1.2504 6.2097 -0.0178 O 0 0 0 0 0 0 2.1648 4.1567 -0.0240 N 0 0 0 0 0 0 1.0139 3.3227 0.0299 C 0 0 0 0 0 0 -0.2162 3.7312 0.6018 C 0 0 0 0 0 0 -1.3106 2.8458 0.6458 C 0 0 0 0 0 0 -1.1864 1.5426 0.1296 C 0 0 0 0 0 0 0.0370 1.1244 -0.4266 C 0 0 0 0 0 0 1.1339 2.0064 -0.4734 C 0 0 0 0 0 0 2.6214 1.4565 -1.1617 Cl 0 0 0 0 0 0 5.1128 9.5147 -0.2807 C 0 0 0 0 0 0 6.4227 10.0436 -0.3292 C 0 0 0 0 0 0 7.5347 9.2793 -0.3615 N 0 0 0 0 0 0 3.8848 10.4187 -0.2394 C 0 0 0 0 0 0 4.1702 11.8022 -0.2524 O 0 0 0 0 0 0 8.6812 6.4946 -1.2748 H 0 0 0 0 0 0 9.5478 7.7706 -0.4112 H 0 0 0 0 0 0 8.7314 6.4887 0.4915 H 0 0 0 0 0 0 2.8220 8.0012 -0.1966 H 0 0 0 0 0 0 5.5684 2.0122 -1.7332 H 0 0 0 0 0 0 7.7054 0.7169 -1.7920 H 0 0 0 0 0 0 7.0338 4.2716 1.6735 H 0 0 0 0 0 0 10.5591 1.1654 1.9386 H 0 0 0 0 0 0 11.2699 2.3711 0.8401 H 0 0 0 0 0 0 3.0488 3.6646 -0.1305 H 0 0 0 0 0 0 -0.3396 4.7185 1.0211 H 0 0 0 0 0 0 -2.2458 3.1689 1.0807 H 0 0 0 0 0 0 -2.0260 0.8633 0.1642 H 0 0 0 0 0 0 0.1379 0.1233 -0.8190 H 0 0 0 0 0 0 6.5994 11.1088 -0.3400 H 0 0 0 0 0 0 3.2487 10.1918 -1.0963 H 0 0 0 0 0 0 3.3103 10.1958 0.6608 H 0 0 0 0 0 0 3.3566 12.2856 -0.2262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 31 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC03854191 > 9.11498 > 9.54831e-05 > 1 $$$$ ZINC03854194 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.5914 5.4509 -1.9779 C 0 0 0 0 0 0 8.3811 5.6416 -0.4904 C 0 0 0 0 0 0 9.4617 5.5235 0.4039 C 0 0 0 0 0 0 9.2585 5.6980 1.7856 C 0 0 0 0 0 0 7.9669 5.9816 2.2955 C 0 0 0 0 0 0 6.8804 6.0844 1.3937 C 0 0 0 0 0 0 7.0966 5.9333 0.0058 C 0 0 0 0 0 0 5.6056 6.3854 1.8784 N 0 0 0 0 0 0 4.5992 5.6007 1.8327 C 0 0 0 0 0 0 4.4910 4.1241 1.4807 C 0 0 0 0 0 0 3.2898 3.5939 1.1672 C 0 0 0 0 0 0 2.0581 4.3694 1.2245 C 0 0 0 0 0 0 0.8017 3.9175 0.7605 C 0 0 0 0 0 0 -0.2839 4.8169 0.8613 C 0 0 0 0 0 0 -0.1746 6.0648 1.3646 N 0 0 0 0 0 0 1.0323 6.4769 1.7952 C 0 0 0 0 0 0 2.1802 5.6656 1.7471 C 0 0 0 0 0 0 3.3844 6.1362 2.2201 O 0 0 0 0 0 0 1.1007 7.8834 2.3506 C 0 0 0 0 0 0 0.6372 2.5214 0.1694 C 0 0 0 0 0 0 -0.6735 2.2130 -0.2582 O 0 0 0 0 0 0 5.6244 3.2230 1.2851 C 0 0 0 0 0 0 5.7262 2.4483 0.3317 O 0 0 0 0 0 0 6.4763 3.2223 2.3247 N 0 0 0 0 0 0 7.7021 2.5211 2.4800 C 0 0 0 0 0 0 8.4753 2.0582 1.3875 C 0 0 0 0 0 0 9.7044 1.4082 1.6109 C 0 0 0 0 0 0 10.1764 1.2216 2.9236 C 0 0 0 0 0 0 9.4193 1.6917 4.0133 C 0 0 0 0 0 0 8.1901 2.3427 3.7943 C 0 0 0 0 0 0 7.2882 2.9174 5.1530 Cl 0 0 0 0 0 0 7.6907 6.1200 3.6404 O 0 0 0 0 0 0 8.7796 6.1590 4.5498 C 0 0 0 0 0 0 8.0345 6.1988 -2.5431 H 0 0 0 0 0 0 9.6446 5.5427 -2.2446 H 0 0 0 0 0 0 8.2450 4.4625 -2.2813 H 0 0 0 0 0 0 10.4522 5.2974 0.0366 H 0 0 0 0 0 0 10.1117 5.5937 2.4369 H 0 0 0 0 0 0 6.2688 6.0339 -0.6812 H 0 0 0 0 0 0 3.2156 2.5590 0.8659 H 0 0 0 0 0 0 -1.2737 4.5431 0.5277 H 0 0 0 0 0 0 1.8400 8.4673 1.8025 H 0 0 0 0 0 0 0.1381 8.3897 2.2736 H 0 0 0 0 0 0 1.3925 7.8572 3.4002 H 0 0 0 0 0 0 0.9371 1.7834 0.9147 H 0 0 0 0 0 0 1.3108 2.4162 -0.6824 H 0 0 0 0 0 0 -0.6829 1.3381 -0.6195 H 0 0 0 0 0 0 6.2383 3.8231 3.1021 H 0 0 0 0 0 0 8.1500 2.2090 0.3687 H 0 0 0 0 0 0 10.2863 1.0577 0.7705 H 0 0 0 0 0 0 11.1196 0.7226 3.0943 H 0 0 0 0 0 0 9.7808 1.5546 5.0217 H 0 0 0 0 0 0 8.4002 6.3398 5.5553 H 0 0 0 0 0 0 9.3185 5.2111 4.5681 H 0 0 0 0 0 0 9.4730 6.9656 4.3077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 18 1 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 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03854194 > 4.94761 > 7.40358e-05 > 1 $$$$ ZINC03854195 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.9834 2.5157 2.3187 C 0 0 0 0 0 0 1.4412 2.2906 0.9067 C 0 0 0 0 0 0 0.5615 3.3600 0.5954 O 0 0 0 0 0 0 0.0026 3.4039 -0.6662 C 0 0 0 0 0 0 0.0922 2.3423 -1.6019 C 0 0 0 0 0 0 -0.5487 2.4332 -2.8519 C 0 0 0 0 0 0 -1.2782 3.5871 -3.1876 C 0 0 0 0 0 0 -1.3667 4.6502 -2.2715 C 0 0 0 0 0 0 -0.7430 4.5588 -1.0073 C 0 0 0 0 0 0 -0.8096 5.6315 -0.1157 N 0 0 0 0 0 0 -1.8655 6.0177 0.4901 C 0 0 0 0 0 0 -3.2312 5.3644 0.6418 C 0 0 0 0 0 0 -4.2893 6.1018 1.0386 C 0 0 0 0 0 0 -4.1649 7.5048 1.4052 C 0 0 0 0 0 0 -5.2508 8.3667 1.6760 C 0 0 0 0 0 0 -4.9540 9.7125 1.9742 C 0 0 0 0 0 0 -3.7019 10.2122 2.0027 N 0 0 0 0 0 0 -2.6779 9.3759 1.7421 C 0 0 0 0 0 0 -2.8575 8.0138 1.4370 C 0 0 0 0 0 0 -1.7702 7.2054 1.1928 O 0 0 0 0 0 0 -1.2910 9.9803 1.7932 C 0 0 0 0 0 0 -6.6965 7.9018 1.6276 C 0 0 0 0 0 0 -6.9965 6.9514 2.6286 O 0 0 0 0 0 0 -3.5551 3.9963 0.2449 C 0 0 0 0 0 0 -4.5550 3.6890 -0.4063 O 0 0 0 0 0 0 -2.7194 3.0887 0.7835 N 0 0 0 0 0 0 -2.6784 1.6809 0.5943 C 0 0 0 0 0 0 -1.9612 0.9236 1.5449 C 0 0 0 0 0 0 -1.8388 -0.4717 1.4003 C 0 0 0 0 0 0 -2.4242 -1.1210 0.2976 C 0 0 0 0 0 0 -3.1310 -0.3732 -0.6638 C 0 0 0 0 0 0 -3.2562 1.0219 -0.5188 C 0 0 0 0 0 0 -3.6832 -0.9925 -1.7343 F 0 0 0 0 0 0 -2.2983 -2.4623 0.1615 F 0 0 0 0 0 0 1.1746 2.5418 3.0488 H 0 0 0 0 0 0 2.6705 1.7196 2.6052 H 0 0 0 0 0 0 2.5214 3.4620 2.3811 H 0 0 0 0 0 0 0.9147 1.3362 0.8677 H 0 0 0 0 0 0 2.2667 2.2566 0.1938 H 0 0 0 0 0 0 0.6356 1.4374 -1.3804 H 0 0 0 0 0 0 -0.4801 1.6151 -3.5544 H 0 0 0 0 0 0 -1.7658 3.6605 -4.1489 H 0 0 0 0 0 0 -1.9168 5.5393 -2.5431 H 0 0 0 0 0 0 -5.2716 5.6567 1.1097 H 0 0 0 0 0 0 -5.7452 10.4169 2.1853 H 0 0 0 0 0 0 -0.7822 9.8325 0.8407 H 0 0 0 0 0 0 -1.3291 11.0502 1.9994 H 0 0 0 0 0 0 -0.7028 9.5004 2.5750 H 0 0 0 0 0 0 -7.3674 8.7548 1.7413 H 0 0 0 0 0 0 -6.9024 7.4719 0.6462 H 0 0 0 0 0 0 -7.9106 6.7135 2.5647 H 0 0 0 0 0 0 -1.9765 3.4704 1.3510 H 0 0 0 0 0 0 -1.4968 1.4074 2.3923 H 0 0 0 0 0 0 -1.2931 -1.0482 2.1322 H 0 0 0 0 0 0 -3.7847 1.5670 -1.2861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 20 1 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 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 M END > ZINC03854195 > 8.52099 > 8.8808e-05 > 1 $$$$ ZINC03854200 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 10.1014 3.2876 2.1401 C 0 0 0 0 0 0 8.7204 3.8033 2.5009 C 0 0 0 0 0 0 7.9132 4.3807 1.4989 C 0 0 0 0 0 0 6.6204 4.8444 1.8038 C 0 0 0 0 0 0 6.1109 4.7171 3.1146 C 0 0 0 0 0 0 6.9366 4.1853 4.1258 C 0 0 0 0 0 0 8.2318 3.7131 3.8258 C 0 0 0 0 0 0 9.0769 3.1034 4.9295 C 0 0 0 0 0 0 4.8265 5.1485 3.4471 N 0 0 0 0 0 0 3.7403 4.7155 2.9273 C 0 0 0 0 0 0 3.4579 3.5108 2.0374 C 0 0 0 0 0 0 2.2939 3.4365 1.3582 C 0 0 0 0 0 0 1.2481 4.4395 1.4928 C 0 0 0 0 0 0 0.0820 4.4997 0.6978 C 0 0 0 0 0 0 -0.8098 5.5666 0.9312 C 0 0 0 0 0 0 -0.6011 6.5248 1.8566 N 0 0 0 0 0 0 0.5162 6.4518 2.6063 C 0 0 0 0 0 0 1.4719 5.4286 2.4625 C 0 0 0 0 0 0 2.5871 5.3989 3.2690 O 0 0 0 0 0 0 0.7029 7.5452 3.6363 C 0 0 0 0 0 0 -0.2168 3.4873 -0.3951 C 0 0 0 0 0 0 -0.4400 2.1884 0.1131 O 0 0 0 0 0 0 4.4186 2.4550 1.7172 C 0 0 0 0 0 0 4.5847 2.0028 0.5827 O 0 0 0 0 0 0 5.0070 1.9328 2.8099 N 0 0 0 0 0 0 6.0797 1.0050 2.8986 C 0 0 0 0 0 0 6.9559 0.7155 1.8238 C 0 0 0 0 0 0 8.0376 -0.1670 2.0068 C 0 0 0 0 0 0 8.2578 -0.7625 3.2613 C 0 0 0 0 0 0 7.3936 -0.4796 4.3343 C 0 0 0 0 0 0 6.3116 0.4036 4.1545 C 0 0 0 0 0 0 9.8229 -2.0087 3.5278 Br 0 0 0 0 0 0 10.8673 3.8189 2.7053 H 0 0 0 0 0 0 10.1802 2.2231 2.3620 H 0 0 0 0 0 0 10.3130 3.4238 1.0794 H 0 0 0 0 0 0 8.2777 4.4669 0.4858 H 0 0 0 0 0 0 6.0175 5.2821 1.0216 H 0 0 0 0 0 0 6.5609 4.1217 5.1365 H 0 0 0 0 0 0 10.0070 3.6592 5.0494 H 0 0 0 0 0 0 8.5539 3.1163 5.8858 H 0 0 0 0 0 0 9.3186 2.0666 4.6945 H 0 0 0 0 0 0 2.0994 2.6070 0.6931 H 0 0 0 0 0 0 -1.7151 5.6646 0.3501 H 0 0 0 0 0 0 1.6510 8.0572 3.4721 H 0 0 0 0 0 0 -0.0984 8.2828 3.5850 H 0 0 0 0 0 0 0.7122 7.1172 4.6384 H 0 0 0 0 0 0 0.6163 3.4630 -1.0992 H 0 0 0 0 0 0 -1.0955 3.7980 -0.9624 H 0 0 0 0 0 0 -0.6394 1.6054 -0.6057 H 0 0 0 0 0 0 4.7047 2.3257 3.6869 H 0 0 0 0 0 0 6.8347 1.1798 0.8566 H 0 0 0 0 0 0 8.7068 -0.3783 1.1863 H 0 0 0 0 0 0 7.5686 -0.9363 5.2969 H 0 0 0 0 0 0 5.6662 0.6189 4.9933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03854200 > 1.26 > 7.93051e-05 > 1 $$$$ ZINC03854201 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.7017 5.1681 1.3903 C 0 0 0 0 0 0 8.4051 4.9620 0.6354 C 0 0 0 0 0 0 8.4092 4.2670 -0.5884 C 0 0 0 0 0 0 7.2076 4.0787 -1.2951 C 0 0 0 0 0 0 5.9881 4.5668 -0.7810 C 0 0 0 0 0 0 5.9727 5.2298 0.4751 C 0 0 0 0 0 0 7.1904 5.4553 1.1523 C 0 0 0 0 0 0 4.8017 5.7281 1.0509 N 0 0 0 0 0 0 3.8391 5.0208 1.5094 C 0 0 0 0 0 0 3.7155 3.5222 1.7484 C 0 0 0 0 0 0 2.5004 2.9677 1.9386 C 0 0 0 0 0 0 1.2832 3.7626 1.9969 C 0 0 0 0 0 0 -0.0246 3.2309 2.0459 C 0 0 0 0 0 0 -1.0983 4.1449 2.0536 C 0 0 0 0 0 0 -0.9394 5.4830 2.0069 N 0 0 0 0 0 0 0.3149 5.9730 1.9617 C 0 0 0 0 0 0 1.4596 5.1540 1.9543 C 0 0 0 0 0 0 2.7162 5.7156 1.9218 O 0 0 0 0 0 0 0.4426 7.4807 1.9184 C 0 0 0 0 0 0 -0.3013 1.7369 2.0612 C 0 0 0 0 0 0 0.1757 1.1069 3.2321 O 0 0 0 0 0 0 4.8090 2.5611 1.6311 C 0 0 0 0 0 0 4.7328 1.5136 0.9862 O 0 0 0 0 0 0 5.8557 2.8701 2.4187 N 0 0 0 0 0 0 7.1286 2.2458 2.5079 C 0 0 0 0 0 0 7.6578 1.4027 1.5003 C 0 0 0 0 0 0 8.9521 0.8642 1.6324 C 0 0 0 0 0 0 9.7297 1.1658 2.7646 C 0 0 0 0 0 0 9.2136 2.0066 3.7671 C 0 0 0 0 0 0 7.9200 2.5477 3.6371 C 0 0 0 0 0 0 11.5907 0.4056 2.9454 Br 0 0 0 0 0 0 4.7227 4.3738 -1.6005 C 0 0 0 0 0 0 10.3036 5.9354 0.9030 H 0 0 0 0 0 0 9.5169 5.4781 2.4190 H 0 0 0 0 0 0 10.2775 4.2424 1.4170 H 0 0 0 0 0 0 9.3343 3.8840 -0.9947 H 0 0 0 0 0 0 7.2281 3.5589 -2.2418 H 0 0 0 0 0 0 7.1864 5.9965 2.0871 H 0 0 0 0 0 0 2.4002 1.8986 2.0629 H 0 0 0 0 0 0 -2.1195 3.7944 2.0860 H 0 0 0 0 0 0 1.0086 7.7842 1.0377 H 0 0 0 0 0 0 -0.5345 7.9631 1.8809 H 0 0 0 0 0 0 0.9678 7.8370 2.8042 H 0 0 0 0 0 0 0.1628 1.2771 1.1873 H 0 0 0 0 0 0 -1.3738 1.5544 1.9769 H 0 0 0 0 0 0 -0.0445 0.1867 3.1994 H 0 0 0 0 0 0 5.7423 3.7028 2.9737 H 0 0 0 0 0 0 7.0980 1.1755 0.6053 H 0 0 0 0 0 0 9.3531 0.2261 0.8592 H 0 0 0 0 0 0 9.8160 2.2385 4.6328 H 0 0 0 0 0 0 7.5442 3.1988 4.4126 H 0 0 0 0 0 0 4.0834 5.2551 -1.5438 H 0 0 0 0 0 0 4.9588 4.2078 -2.6515 H 0 0 0 0 0 0 4.1622 3.5114 -1.2404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 18 1 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 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03854201 > 0.256228 > 6.09368e-05 > 1 $$$$ ZINC03854202 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 10.5552 4.7380 2.8239 C 0 0 0 0 0 0 9.0989 5.0988 3.0339 C 0 0 0 0 0 0 8.5552 5.1502 4.3337 C 0 0 0 0 0 0 7.1953 5.4657 4.5183 C 0 0 0 0 0 0 6.3610 5.7120 3.4080 C 0 0 0 0 0 0 6.9214 5.7043 2.1093 C 0 0 0 0 0 0 8.2806 5.3873 1.9228 C 0 0 0 0 0 0 8.7987 5.3544 0.6721 F 0 0 0 0 0 0 5.0165 6.0147 3.6335 N 0 0 0 0 0 0 4.0122 5.3857 3.1489 C 0 0 0 0 0 0 3.9137 4.0514 2.4201 C 0 0 0 0 0 0 2.7937 3.7410 1.7341 C 0 0 0 0 0 0 1.6261 4.6092 1.7153 C 0 0 0 0 0 0 0.4891 4.4128 0.9005 C 0 0 0 0 0 0 -0.5379 5.3761 0.9741 C 0 0 0 0 0 0 -0.4833 6.4657 1.7665 N 0 0 0 0 0 0 0.6083 6.6371 2.5374 C 0 0 0 0 0 0 1.6905 5.7371 2.5476 C 0 0 0 0 0 0 2.7726 5.9587 3.3692 O 0 0 0 0 0 0 0.6199 7.8708 3.4146 C 0 0 0 0 0 0 0.3572 3.2359 -0.0515 C 0 0 0 0 0 0 0.2901 1.9961 0.6222 O 0 0 0 0 0 0 5.0103 3.0982 2.2585 C 0 0 0 0 0 0 5.2819 2.5438 1.1926 O 0 0 0 0 0 0 5.6186 2.7931 3.4205 N 0 0 0 0 0 0 6.7980 2.0318 3.6423 C 0 0 0 0 0 0 7.7513 1.7538 2.6315 C 0 0 0 0 0 0 8.9267 1.0424 2.9395 C 0 0 0 0 0 0 9.1643 0.6080 4.2555 C 0 0 0 0 0 0 8.2255 0.8840 5.2659 C 0 0 0 0 0 0 7.0494 1.5966 4.9613 C 0 0 0 0 0 0 10.8570 -0.3984 4.6979 Br 0 0 0 0 0 0 11.0834 5.5669 2.3521 H 0 0 0 0 0 0 11.0521 4.5048 3.7657 H 0 0 0 0 0 0 10.6346 3.8675 2.1722 H 0 0 0 0 0 0 9.1758 4.9453 5.1937 H 0 0 0 0 0 0 6.7897 5.5068 5.5191 H 0 0 0 0 0 0 6.3133 5.9245 1.2446 H 0 0 0 0 0 0 2.7298 2.8157 1.1789 H 0 0 0 0 0 0 -1.4284 5.2789 0.3704 H 0 0 0 0 0 0 1.4982 8.4781 3.1963 H 0 0 0 0 0 0 -0.2683 8.4826 3.2543 H 0 0 0 0 0 0 0.6532 7.5825 4.4650 H 0 0 0 0 0 0 1.2068 3.2312 -0.7360 H 0 0 0 0 0 0 -0.5374 3.3503 -0.6657 H 0 0 0 0 0 0 0.1866 1.3037 -0.0152 H 0 0 0 0 0 0 5.2209 3.2240 4.2399 H 0 0 0 0 0 0 7.6148 2.0946 1.6158 H 0 0 0 0 0 0 9.6518 0.8368 2.1661 H 0 0 0 0 0 0 8.4140 0.5512 6.2758 H 0 0 0 0 0 0 6.3449 1.8062 5.7529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03854202 > 6.55622 > 0.000102321 > 1 $$$$ ZINC03854203 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.9500 2.2276 -1.5638 C 0 0 0 0 0 0 -0.4681 2.4097 -1.8174 C 0 0 0 0 0 0 -0.0323 3.1272 -2.9493 C 0 0 0 0 0 0 1.3443 3.2986 -3.1876 C 0 0 0 0 0 0 2.2881 2.7688 -2.2876 C 0 0 0 0 0 0 1.8593 2.0789 -1.1306 C 0 0 0 0 0 0 0.4794 1.8754 -0.9195 C 0 0 0 0 0 0 2.7706 1.5471 -0.2174 N 0 0 0 0 0 0 3.6411 2.2203 0.4355 C 0 0 0 0 0 0 3.7976 3.7202 0.6503 C 0 0 0 0 0 0 4.9692 4.2150 1.1016 C 0 0 0 0 0 0 6.0866 3.3568 1.4667 C 0 0 0 0 0 0 7.3824 3.8155 1.7921 C 0 0 0 0 0 0 8.3632 2.8439 2.0791 C 0 0 0 0 0 0 8.1298 1.5162 2.0481 N 0 0 0 0 0 0 6.8881 1.0961 1.7362 C 0 0 0 0 0 0 5.8319 1.9771 1.4372 C 0 0 0 0 0 0 4.5796 1.4884 1.1401 O 0 0 0 0 0 0 6.6732 -0.4022 1.7215 C 0 0 0 0 0 0 7.7474 5.2903 1.8132 C 0 0 0 0 0 0 7.0678 6.0044 2.8249 O 0 0 0 0 0 0 2.8144 4.7314 0.2636 C 0 0 0 0 0 0 3.1030 5.7838 -0.3094 O 0 0 0 0 0 0 1.5769 4.4550 0.7167 N 0 0 0 0 0 0 0.3518 5.1249 0.4548 C 0 0 0 0 0 0 0.1582 6.0010 -0.6411 C 0 0 0 0 0 0 -1.1020 6.5869 -0.8678 C 0 0 0 0 0 0 -2.1784 6.3003 -0.0094 C 0 0 0 0 0 0 -1.9959 5.4265 1.0775 C 0 0 0 0 0 0 -0.7372 4.8377 1.3057 C 0 0 0 0 0 0 -3.9879 7.1297 -0.3440 Br 0 0 0 0 0 0 -2.3691 3.1340 -1.1259 H 0 0 0 0 0 0 -2.4769 2.0205 -2.4956 H 0 0 0 0 0 0 -2.1353 1.3982 -0.8809 H 0 0 0 0 0 0 -0.7508 3.5433 -3.6411 H 0 0 0 0 0 0 1.6781 3.8390 -4.0612 H 0 0 0 0 0 0 3.3414 2.9056 -2.4850 H 0 0 0 0 0 0 0.1482 1.3206 -0.0537 H 0 0 0 0 0 0 5.1050 5.2808 1.2195 H 0 0 0 0 0 0 9.3719 3.1374 2.3301 H 0 0 0 0 0 0 6.3016 -0.7183 0.7468 H 0 0 0 0 0 0 7.5992 -0.9402 1.9262 H 0 0 0 0 0 0 5.9392 -0.6820 2.4768 H 0 0 0 0 0 0 8.8219 5.4074 1.9624 H 0 0 0 0 0 0 7.5177 5.7307 0.8418 H 0 0 0 0 0 0 7.3473 6.9088 2.8057 H 0 0 0 0 0 0 1.4990 3.6099 1.2595 H 0 0 0 0 0 0 0.9563 6.2208 -1.3345 H 0 0 0 0 0 0 -1.2460 7.2510 -1.7070 H 0 0 0 0 0 0 -2.8263 5.2062 1.7317 H 0 0 0 0 0 0 -0.6185 4.1622 2.1402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 18 1 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 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03854203 > 4.86618 > 5.51348e-05 > 1 $$$$ ZINC03854204 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.4837 9.8731 0.5253 C 0 0 0 0 0 0 4.4243 8.7938 0.6001 C 0 0 0 0 0 0 4.2477 7.8907 -0.4680 C 0 0 0 0 0 0 3.2737 6.8774 -0.3837 C 0 0 0 0 0 0 2.4839 6.7426 0.7810 C 0 0 0 0 0 0 2.6321 7.6780 1.8257 C 0 0 0 0 0 0 3.6042 8.6929 1.7414 C 0 0 0 0 0 0 1.5207 5.7411 0.9062 N 0 0 0 0 0 0 1.7380 4.4819 0.8358 C 0 0 0 0 0 0 3.0331 3.6785 0.8443 C 0 0 0 0 0 0 3.0253 2.3884 0.4477 C 0 0 0 0 0 0 1.8022 1.6966 0.0697 C 0 0 0 0 0 0 1.7497 0.4035 -0.4966 C 0 0 0 0 0 0 0.4809 -0.1021 -0.8467 C 0 0 0 0 0 0 -0.6678 0.5836 -0.6789 N 0 0 0 0 0 0 -0.5994 1.8153 -0.1369 C 0 0 0 0 0 0 0.6120 2.4162 0.2537 C 0 0 0 0 0 0 0.6163 3.6725 0.8166 O 0 0 0 0 0 0 -1.9154 2.5426 0.0387 C 0 0 0 0 0 0 2.9951 -0.4266 -0.7590 C 0 0 0 0 0 0 3.6598 -0.8007 0.4298 O 0 0 0 0 0 0 4.3637 4.2251 1.1099 C 0 0 0 0 0 0 5.3611 3.9499 0.4400 O 0 0 0 0 0 0 4.4164 4.9579 2.2384 N 0 0 0 0 0 0 5.4827 5.7462 2.7493 C 0 0 0 0 0 0 6.5781 6.1842 1.9649 C 0 0 0 0 0 0 7.5690 7.0117 2.5269 C 0 0 0 0 0 0 7.4736 7.4138 3.8708 C 0 0 0 0 0 0 6.3867 6.9878 4.6554 C 0 0 0 0 0 0 5.3935 6.1610 4.0957 C 0 0 0 0 0 0 8.8874 8.6126 4.6698 Br 0 0 0 0 0 0 5.0203 10.8458 0.3588 H 0 0 0 0 0 0 6.0502 9.9152 1.4563 H 0 0 0 0 0 0 6.1860 9.6840 -0.2869 H 0 0 0 0 0 0 4.8589 7.9665 -1.3555 H 0 0 0 0 0 0 3.1500 6.1941 -1.2114 H 0 0 0 0 0 0 2.0074 7.6111 2.7044 H 0 0 0 0 0 0 3.7205 9.3903 2.5581 H 0 0 0 0 0 0 3.9443 1.8205 0.4115 H 0 0 0 0 0 0 0.3816 -1.0835 -1.2871 H 0 0 0 0 0 0 -2.0994 2.7325 1.0958 H 0 0 0 0 0 0 -1.8878 3.4991 -0.4830 H 0 0 0 0 0 0 -2.7486 1.9606 -0.3561 H 0 0 0 0 0 0 2.7328 -1.3291 -1.3133 H 0 0 0 0 0 0 3.6778 0.1412 -1.3929 H 0 0 0 0 0 0 4.4127 -1.3308 0.2093 H 0 0 0 0 0 0 3.5504 5.0204 2.7495 H 0 0 0 0 0 0 6.6675 5.9182 0.9224 H 0 0 0 0 0 0 8.3993 7.3466 1.9234 H 0 0 0 0 0 0 6.3153 7.3025 5.6859 H 0 0 0 0 0 0 4.5613 5.8521 4.7112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 18 1 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 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03854204 > 3.46618 > 0.000108006 > 1 $$$$ ZINC03854206 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.2116 10.8125 1.9457 C 0 0 0 0 0 0 5.8824 10.0828 2.1437 C 0 0 0 0 0 0 5.6155 9.3124 0.9803 O 0 0 0 0 0 0 4.5739 8.4122 1.0226 C 0 0 0 0 0 0 4.4589 7.5149 -0.0573 C 0 0 0 0 0 0 3.4544 6.5286 -0.0731 C 0 0 0 0 0 0 2.5576 6.4127 1.0118 C 0 0 0 0 0 0 2.6263 7.3492 2.0622 C 0 0 0 0 0 0 3.6291 8.3374 2.0750 C 0 0 0 0 0 0 1.5687 5.4304 1.0524 N 0 0 0 0 0 0 1.7638 4.1653 1.0258 C 0 0 0 0 0 0 3.0354 3.3342 1.1541 C 0 0 0 0 0 0 3.0270 2.0323 0.7986 C 0 0 0 0 0 0 1.8202 1.3534 0.3523 C 0 0 0 0 0 0 1.7799 0.0405 -0.1675 C 0 0 0 0 0 0 0.5298 -0.4515 -0.5955 C 0 0 0 0 0 0 -0.6115 0.2645 -0.5422 N 0 0 0 0 0 0 -0.5549 1.5146 -0.0428 C 0 0 0 0 0 0 0.6372 2.1047 0.4174 C 0 0 0 0 0 0 0.6275 3.3816 0.9316 O 0 0 0 0 0 0 -1.8627 2.2756 0.0034 C 0 0 0 0 0 0 3.0211 -0.8258 -0.3018 C 0 0 0 0 0 0 3.5865 -1.1637 0.9478 O 0 0 0 0 0 0 4.3565 3.8600 1.4958 C 0 0 0 0 0 0 5.3872 3.5585 0.8917 O 0 0 0 0 0 0 4.3545 4.6053 2.6173 N 0 0 0 0 0 0 5.3899 5.4162 3.1577 C 0 0 0 0 0 0 6.5248 5.8326 2.4186 C 0 0 0 0 0 0 7.4682 6.7048 2.9939 C 0 0 0 0 0 0 7.2884 7.1708 4.3079 C 0 0 0 0 0 0 6.1684 6.7578 5.0519 C 0 0 0 0 0 0 5.2215 5.8872 4.4779 C 0 0 0 0 0 0 8.6184 8.4572 5.1138 Br 0 0 0 0 0 0 7.4572 11.4193 2.8173 H 0 0 0 0 0 0 8.0248 10.1026 1.7934 H 0 0 0 0 0 0 7.1713 11.4697 1.0770 H 0 0 0 0 0 0 5.0812 10.8047 2.3082 H 0 0 0 0 0 0 5.9521 9.4445 3.0254 H 0 0 0 0 0 0 5.1614 7.5752 -0.8753 H 0 0 0 0 0 0 3.3953 5.8481 -0.9100 H 0 0 0 0 0 0 1.9170 7.3015 2.8754 H 0 0 0 0 0 0 3.6578 9.0213 2.9086 H 0 0 0 0 0 0 3.9336 1.4457 0.8462 H 0 0 0 0 0 0 0.4407 -1.4469 -1.0053 H 0 0 0 0 0 0 -2.1215 2.5120 1.0353 H 0 0 0 0 0 0 -1.7732 3.2094 -0.5515 H 0 0 0 0 0 0 -2.6774 1.6955 -0.4309 H 0 0 0 0 0 0 2.7792 -1.7451 -0.8375 H 0 0 0 0 0 0 3.7625 -0.2995 -0.9049 H 0 0 0 0 0 0 4.3396 -1.7197 0.8058 H 0 0 0 0 0 0 3.4648 4.6726 3.0851 H 0 0 0 0 0 0 6.6782 5.5252 1.3951 H 0 0 0 0 0 0 8.3212 7.0327 2.4187 H 0 0 0 0 0 0 6.0328 7.1209 6.0597 H 0 0 0 0 0 0 4.3597 5.5943 5.0595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 11 20 1 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 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03854206 > 0.980354 > 9.18649e-05 > 1 $$$$ ZINC03854209 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.5406 3.3024 5.7500 C 0 0 0 0 0 0 9.4139 4.8064 5.4916 C 0 0 0 0 0 0 8.5383 5.1079 4.2909 C 0 0 0 0 0 0 9.1116 5.2158 3.0077 C 0 0 0 0 0 0 8.3028 5.5283 1.8991 C 0 0 0 0 0 0 6.9188 5.7220 2.0672 C 0 0 0 0 0 0 6.3273 5.5726 3.3431 C 0 0 0 0 0 0 7.1490 5.2883 4.4536 C 0 0 0 0 0 0 4.9611 5.7743 3.5499 N 0 0 0 0 0 0 4.0172 5.1692 2.9347 C 0 0 0 0 0 0 4.0264 3.9235 2.0611 C 0 0 0 0 0 0 2.9778 3.6616 1.2531 C 0 0 0 0 0 0 1.7843 4.4946 1.2353 C 0 0 0 0 0 0 0.7276 4.3696 0.3064 C 0 0 0 0 0 0 -0.3358 5.2905 0.4034 C 0 0 0 0 0 0 -0.3870 6.2774 1.3208 N 0 0 0 0 0 0 0.6292 6.3821 2.1994 C 0 0 0 0 0 0 1.7379 5.5151 2.1977 C 0 0 0 0 0 0 2.7398 5.6620 3.1307 O 0 0 0 0 0 0 0.5236 7.5005 3.2140 C 0 0 0 0 0 0 0.7189 3.3138 -0.7862 C 0 0 0 0 0 0 0.6364 2.0004 -0.2729 O 0 0 0 0 0 0 5.1665 3.0245 1.8965 C 0 0 0 0 0 0 5.5582 2.6053 0.8054 O 0 0 0 0 0 0 5.6735 2.6012 3.0697 N 0 0 0 0 0 0 6.7915 1.7561 3.2892 C 0 0 0 0 0 0 7.8978 1.7040 2.4079 C 0 0 0 0 0 0 8.9960 0.8714 2.6967 C 0 0 0 0 0 0 9.0013 0.0929 3.8682 C 0 0 0 0 0 0 7.9095 0.1480 4.7539 C 0 0 0 0 0 0 6.8110 0.9825 4.4693 C 0 0 0 0 0 0 10.5827 -1.0883 4.2896 Br 0 0 0 0 0 0 10.1786 3.1058 6.6115 H 0 0 0 0 0 0 8.5662 2.8565 5.9477 H 0 0 0 0 0 0 9.9753 2.7925 4.8901 H 0 0 0 0 0 0 10.4020 5.2407 5.3338 H 0 0 0 0 0 0 9.0012 5.3021 6.3713 H 0 0 0 0 0 0 10.1740 5.0725 2.8719 H 0 0 0 0 0 0 8.7447 5.6266 0.9184 H 0 0 0 0 0 0 6.3143 5.9762 1.2085 H 0 0 0 0 0 0 6.7100 5.2111 5.4376 H 0 0 0 0 0 0 2.9920 2.8018 0.5981 H 0 0 0 0 0 0 -1.1684 5.2444 -0.2833 H 0 0 0 0 0 0 1.3969 8.1494 3.1493 H 0 0 0 0 0 0 -0.3672 8.1071 3.0479 H 0 0 0 0 0 0 0.4753 7.0880 4.2214 H 0 0 0 0 0 0 1.6242 3.4119 -1.3872 H 0 0 0 0 0 0 -0.1226 3.4805 -1.4605 H 0 0 0 0 0 0 0.6127 1.3877 -0.9943 H 0 0 0 0 0 0 5.2071 2.9385 3.8968 H 0 0 0 0 0 0 7.9248 2.3087 1.5128 H 0 0 0 0 0 0 9.8387 0.8349 2.0228 H 0 0 0 0 0 0 7.9213 -0.4475 5.6545 H 0 0 0 0 0 0 5.9833 1.0167 5.1624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03854209 > 2.56432 > 7.1751e-05 > 1 $$$$ ZINC03854210 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.4711 2.2139 -3.0452 C 0 0 0 0 0 0 0.5249 2.9531 -2.1458 C 0 0 0 0 0 0 0.3650 2.6055 -0.6713 C 0 0 0 0 0 0 -0.5120 3.3837 0.1140 C 0 0 0 0 0 0 -0.6467 3.1386 1.4928 C 0 0 0 0 0 0 0.1116 2.1226 2.1005 C 0 0 0 0 0 0 0.9836 1.3375 1.3243 C 0 0 0 0 0 0 1.0885 1.5420 -0.0723 C 0 0 0 0 0 0 1.9451 0.7577 -0.8504 N 0 0 0 0 0 0 1.9469 -0.5191 -0.9224 C 0 0 0 0 0 0 0.9514 -1.5639 -0.4335 C 0 0 0 0 0 0 1.3365 -2.8546 -0.3293 C 0 0 0 0 0 0 2.6584 -3.3114 -0.7362 C 0 0 0 0 0 0 3.1698 -4.6074 -0.4989 C 0 0 0 0 0 0 4.4908 -4.8677 -0.9292 C 0 0 0 0 0 0 5.2709 -3.9497 -1.5386 N 0 0 0 0 0 0 4.7662 -2.7200 -1.7490 C 0 0 0 0 0 0 3.4633 -2.3520 -1.3676 C 0 0 0 0 0 0 2.9926 -1.0852 -1.6279 O 0 0 0 0 0 0 5.6825 -1.7289 -2.4342 C 0 0 0 0 0 0 2.3296 -5.6688 0.2036 C 0 0 0 0 0 0 2.9669 -6.9205 0.3533 O 0 0 0 0 0 0 -0.3813 -1.2840 0.1039 C 0 0 0 0 0 0 -0.8523 -1.8558 1.0895 O 0 0 0 0 0 0 -1.1007 -0.4357 -0.6538 N 0 0 0 0 0 0 -2.4023 0.0728 -0.4047 C 0 0 0 0 0 0 -2.9062 0.2814 0.9016 C 0 0 0 0 0 0 -4.1888 0.8316 1.0883 C 0 0 0 0 0 0 -4.9736 1.1836 -0.0245 C 0 0 0 0 0 0 -4.4757 0.9875 -1.3256 C 0 0 0 0 0 0 -3.1929 0.4379 -1.5151 C 0 0 0 0 0 0 -6.8098 1.9780 0.2437 Br 0 0 0 0 0 0 -1.4979 2.4442 -2.7611 H 0 0 0 0 0 0 -0.3409 2.5080 -4.0868 H 0 0 0 0 0 0 -0.3292 1.1358 -2.9872 H 0 0 0 0 0 0 0.3945 4.0290 -2.2675 H 0 0 0 0 0 0 1.5463 2.7488 -2.4692 H 0 0 0 0 0 0 -1.0787 4.1841 -0.3389 H 0 0 0 0 0 0 -1.3183 3.7419 2.0865 H 0 0 0 0 0 0 0.0261 1.9442 3.1625 H 0 0 0 0 0 0 1.5628 0.5650 1.8093 H 0 0 0 0 0 0 0.6548 -3.5954 0.0629 H 0 0 0 0 0 0 4.9504 -5.8336 -0.7818 H 0 0 0 0 0 0 5.7998 -0.8380 -1.8174 H 0 0 0 0 0 0 6.6703 -2.1556 -2.6105 H 0 0 0 0 0 0 5.2608 -1.4305 -3.3936 H 0 0 0 0 0 0 2.0516 -5.3021 1.1929 H 0 0 0 0 0 0 1.4069 -5.8209 -0.3581 H 0 0 0 0 0 0 2.3855 -7.5111 0.8109 H 0 0 0 0 0 0 -0.6418 -0.0811 -1.4782 H 0 0 0 0 0 0 -2.3137 0.0388 1.7719 H 0 0 0 0 0 0 -4.5697 0.9896 2.0862 H 0 0 0 0 0 0 -5.0810 1.2624 -2.1766 H 0 0 0 0 0 0 -2.8259 0.2960 -2.5209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03854210 > 4.61579 > 0.000115937 > 1 $$$$ ZINC03854211 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.7080 11.2456 0.6561 C 0 0 0 0 0 0 5.3003 9.9064 1.1063 C 0 0 0 0 0 0 4.2662 8.7981 1.1022 C 0 0 0 0 0 0 4.0900 7.9954 -0.0433 C 0 0 0 0 0 0 3.1442 6.9523 -0.0383 C 0 0 0 0 0 0 2.3823 6.6869 1.1226 C 0 0 0 0 0 0 2.5258 7.5251 2.2474 C 0 0 0 0 0 0 3.4697 8.5696 2.2422 C 0 0 0 0 0 0 1.4511 5.6494 1.1715 N 0 0 0 0 0 0 1.7030 4.4087 0.9841 C 0 0 0 0 0 0 3.0204 3.6472 0.8943 C 0 0 0 0 0 0 3.0398 2.3970 0.3862 C 0 0 0 0 0 0 1.8285 1.7038 -0.0256 C 0 0 0 0 0 0 1.7997 0.4635 -0.7010 C 0 0 0 0 0 0 0.5380 -0.0482 -1.0677 C 0 0 0 0 0 0 -0.6256 0.5853 -0.8172 N 0 0 0 0 0 0 -0.5796 1.7671 -0.1715 C 0 0 0 0 0 0 0.6229 2.3684 0.2449 C 0 0 0 0 0 0 0.6044 3.5709 0.9148 O 0 0 0 0 0 0 -1.9113 2.4362 0.0937 C 0 0 0 0 0 0 3.0617 -0.3027 -1.0602 C 0 0 0 0 0 0 3.7643 -0.7577 0.0776 O 0 0 0 0 0 0 4.3414 4.2084 1.1778 C 0 0 0 0 0 0 5.3291 4.0230 0.4642 O 0 0 0 0 0 0 4.4017 4.8406 2.3652 N 0 0 0 0 0 0 5.4548 5.6194 2.9172 C 0 0 0 0 0 0 6.5201 6.1526 2.1504 C 0 0 0 0 0 0 7.4955 6.9663 2.7578 C 0 0 0 0 0 0 7.4146 7.2595 4.1305 C 0 0 0 0 0 0 6.3582 6.7376 4.8986 C 0 0 0 0 0 0 5.3805 5.9243 4.2935 C 0 0 0 0 0 0 8.8049 8.4398 4.9953 Br 0 0 0 0 0 0 5.4650 12.0299 0.6649 H 0 0 0 0 0 0 4.3089 11.1775 -0.3564 H 0 0 0 0 0 0 3.8963 11.5572 1.3141 H 0 0 0 0 0 0 5.7200 10.0011 2.1088 H 0 0 0 0 0 0 6.1298 9.6274 0.4553 H 0 0 0 0 0 0 4.6816 8.1735 -0.9293 H 0 0 0 0 0 0 3.0217 6.3464 -0.9244 H 0 0 0 0 0 0 1.9201 7.3594 3.1264 H 0 0 0 0 0 0 3.5831 9.1919 3.1178 H 0 0 0 0 0 0 3.9735 1.8627 0.2805 H 0 0 0 0 0 0 0.4565 -0.9904 -1.5897 H 0 0 0 0 0 0 -2.0761 2.5286 1.1669 H 0 0 0 0 0 0 -1.9231 3.4346 -0.3434 H 0 0 0 0 0 0 -2.7366 1.8655 -0.3329 H 0 0 0 0 0 0 2.8124 -1.1617 -1.6853 H 0 0 0 0 0 0 3.7131 0.3380 -1.6564 H 0 0 0 0 0 0 4.5264 -1.2438 -0.2037 H 0 0 0 0 0 0 3.5472 4.8312 2.8990 H 0 0 0 0 0 0 6.5971 5.9720 1.0888 H 0 0 0 0 0 0 8.3024 7.3744 2.1678 H 0 0 0 0 0 0 6.2978 6.9688 5.9517 H 0 0 0 0 0 0 4.5709 5.5416 4.8976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03854211 > 2.25727 > 7.14311e-05 > 1 $$$$ ZINC03854212 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.5415 4.9579 -2.1252 C 0 0 0 0 0 0 -1.2435 5.0956 -0.6467 C 0 0 0 0 0 0 -1.1210 6.3692 -0.0601 C 0 0 0 0 0 0 -0.8410 6.4910 1.3137 C 0 0 0 0 0 0 -0.6668 5.3387 2.1203 C 0 0 0 0 0 0 -0.7752 4.0596 1.5228 C 0 0 0 0 0 0 -1.0814 3.9453 0.1482 C 0 0 0 0 0 0 -0.6294 2.9145 2.3094 N 0 0 0 0 0 0 0.2937 2.0425 2.1741 C 0 0 0 0 0 0 1.5886 2.0631 1.3734 C 0 0 0 0 0 0 2.2247 0.9028 1.1024 C 0 0 0 0 0 0 1.7584 -0.3796 1.6129 C 0 0 0 0 0 0 2.2799 -1.6357 1.2286 C 0 0 0 0 0 0 1.6811 -2.7831 1.7968 C 0 0 0 0 0 0 0.6500 -2.7330 2.6669 N 0 0 0 0 0 0 0.1645 -1.5267 3.0142 C 0 0 0 0 0 0 0.6859 -0.3195 2.5151 C 0 0 0 0 0 0 0.1619 0.8867 2.9214 O 0 0 0 0 0 0 -0.9913 -1.5262 3.9916 C 0 0 0 0 0 0 3.4320 -1.7386 0.2348 C 0 0 0 0 0 0 3.8453 -3.0582 -0.0538 O 0 0 0 0 0 0 2.1544 3.2392 0.7119 C 0 0 0 0 0 0 2.6469 3.2154 -0.4178 O 0 0 0 0 0 0 2.2151 4.3169 1.5167 N 0 0 0 0 0 0 2.6360 5.6412 1.2216 C 0 0 0 0 0 0 2.7288 6.1616 -0.0926 C 0 0 0 0 0 0 3.1090 7.5016 -0.2998 C 0 0 0 0 0 0 3.3911 8.3336 0.7984 C 0 0 0 0 0 0 3.2913 7.8270 2.1067 C 0 0 0 0 0 0 2.9112 6.4876 2.3169 C 0 0 0 0 0 0 3.9259 10.2568 0.4995 Br 0 0 0 0 0 0 -0.3398 5.3897 3.4604 O 0 0 0 0 0 0 -0.4351 6.6412 4.1235 C 0 0 0 0 0 0 -2.2560 4.1530 -2.3001 H 0 0 0 0 0 0 -1.9645 5.8772 -2.5311 H 0 0 0 0 0 0 -0.6262 4.7301 -2.6722 H 0 0 0 0 0 0 -1.2391 7.2601 -0.6598 H 0 0 0 0 0 0 -0.7464 7.4849 1.7215 H 0 0 0 0 0 0 -1.1863 2.9680 -0.3005 H 0 0 0 0 0 0 3.1175 0.9016 0.4941 H 0 0 0 0 0 0 2.0249 -3.7769 1.5513 H 0 0 0 0 0 0 -1.8434 -0.9976 3.5645 H 0 0 0 0 0 0 -1.3058 -2.5409 4.2375 H 0 0 0 0 0 0 -0.7014 -1.0232 4.9137 H 0 0 0 0 0 0 3.1376 -1.2577 -0.6993 H 0 0 0 0 0 0 4.2892 -1.1896 0.6272 H 0 0 0 0 0 0 4.5504 -3.0306 -0.6848 H 0 0 0 0 0 0 1.8298 4.1866 2.4412 H 0 0 0 0 0 0 2.4947 5.5580 -0.9567 H 0 0 0 0 0 0 3.1774 7.8950 -1.3031 H 0 0 0 0 0 0 3.5038 8.4707 2.9473 H 0 0 0 0 0 0 2.8291 6.1173 3.3286 H 0 0 0 0 0 0 0.3149 7.3438 3.7584 H 0 0 0 0 0 0 -1.4276 7.0796 4.0097 H 0 0 0 0 0 0 -0.2590 6.4970 5.1893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 18 1 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 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03854212 > 6.86343 > 9.10482e-05 > 1 $$$$ ZINC03854213 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.4570 2.5851 0.1621 C 0 0 0 0 0 0 -0.7211 3.3522 1.4408 C 0 0 0 0 0 0 -1.3800 4.5966 1.3886 C 0 0 0 0 0 0 -1.6298 5.3151 2.5751 C 0 0 0 0 0 0 -1.2307 4.7798 3.8159 C 0 0 0 0 0 0 -0.6069 3.5129 3.8807 C 0 0 0 0 0 0 -0.3254 2.8201 2.6851 C 0 0 0 0 0 0 -0.2194 2.9482 5.0966 N 0 0 0 0 0 0 -1.0001 2.6941 6.0781 C 0 0 0 0 0 0 -2.5206 2.6606 6.1734 C 0 0 0 0 0 0 -3.1176 2.6822 7.3837 C 0 0 0 0 0 0 -2.3595 2.6653 8.6259 C 0 0 0 0 0 0 -2.9157 2.8444 9.9120 C 0 0 0 0 0 0 -2.0300 2.8450 11.0091 C 0 0 0 0 0 0 -0.6951 2.6957 10.8907 N 0 0 0 0 0 0 -0.1816 2.5256 9.6566 C 0 0 0 0 0 0 -0.9721 2.5033 8.4924 C 0 0 0 0 0 0 -0.3912 2.3104 7.2593 O 0 0 0 0 0 0 1.3203 2.3547 9.5750 C 0 0 0 0 0 0 -4.4027 3.0596 10.1381 C 0 0 0 0 0 0 -5.1751 1.9299 9.7882 O 0 0 0 0 0 0 -3.4381 2.7581 5.0382 C 0 0 0 0 0 0 -4.4458 3.4681 5.0312 O 0 0 0 0 0 0 -3.1420 1.8926 4.0503 N 0 0 0 0 0 0 -3.7160 1.7766 2.7561 C 0 0 0 0 0 0 -4.4536 2.8130 2.1334 C 0 0 0 0 0 0 -4.9448 2.6474 0.8243 C 0 0 0 0 0 0 -4.7003 1.4522 0.1249 C 0 0 0 0 0 0 -3.9635 0.4204 0.7339 C 0 0 0 0 0 0 -3.4692 0.5840 2.0424 C 0 0 0 0 0 0 -5.3928 1.2217 -1.7570 Br 0 0 0 0 0 0 -2.3386 6.6523 2.5257 C 0 0 0 0 0 0 -1.3662 2.0807 -0.1663 H 0 0 0 0 0 0 0.3208 1.8345 0.3044 H 0 0 0 0 0 0 -0.1326 3.2600 -0.6304 H 0 0 0 0 0 0 -1.6921 4.9997 0.4357 H 0 0 0 0 0 0 -1.4239 5.3357 4.7221 H 0 0 0 0 0 0 0.1807 1.8667 2.7274 H 0 0 0 0 0 0 -4.1954 2.6992 7.4629 H 0 0 0 0 0 0 -2.3995 2.9818 12.0149 H 0 0 0 0 0 0 1.7491 3.1136 8.9206 H 0 0 0 0 0 0 1.7861 2.4455 10.5566 H 0 0 0 0 0 0 1.5633 1.3732 9.1688 H 0 0 0 0 0 0 -4.5903 3.3023 11.1852 H 0 0 0 0 0 0 -4.7335 3.9200 9.5545 H 0 0 0 0 0 0 -6.0869 2.1113 9.9673 H 0 0 0 0 0 0 -2.3486 1.2969 4.2254 H 0 0 0 0 0 0 -4.6331 3.7536 2.6324 H 0 0 0 0 0 0 -5.5022 3.4422 0.3518 H 0 0 0 0 0 0 -3.7745 -0.4939 0.1914 H 0 0 0 0 0 0 -2.8970 -0.2151 2.4903 H 0 0 0 0 0 0 -1.8313 7.3776 3.1623 H 0 0 0 0 0 0 -2.3632 7.0519 1.5116 H 0 0 0 0 0 0 -3.3652 6.5441 2.8771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 18 1 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 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03854213 > 3.97498 > 7.50309e-05 > 1 $$$$ ZINC03854684 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.0458 -0.8841 1.0545 C 0 0 0 0 0 0 3.5512 -0.6483 0.9875 C 0 0 0 0 0 0 3.0256 0.6352 1.2351 C 0 0 0 0 0 0 1.6365 0.8577 1.1754 C 0 0 0 0 0 0 0.7547 -0.2040 0.8597 C 0 0 0 0 0 0 1.2880 -1.4900 0.6271 C 0 0 0 0 0 0 2.6773 -1.7115 0.6867 C 0 0 0 0 0 0 -0.6590 -0.0644 0.8023 N 0 0 0 0 0 0 -1.3979 1.0461 0.6402 C 0 0 0 0 0 0 -0.9353 2.1758 0.4813 O 0 0 0 0 0 0 -2.9148 0.8308 0.6408 C 0 0 0 0 0 0 -3.6241 2.0970 0.4472 N 0 0 0 0 0 0 -4.0861 2.8531 1.4539 C 0 0 0 0 0 0 -3.9563 2.6115 2.6537 O 0 0 0 0 0 0 -4.7904 3.9328 0.7927 C 0 0 0 0 0 0 -5.4294 4.9926 1.3351 C 0 0 0 0 0 0 -5.4966 5.4240 2.7454 C 0 0 0 0 0 0 -4.3539 5.4268 3.5732 C 0 0 0 0 0 0 -4.4368 5.8387 4.9137 C 0 0 0 0 0 0 -5.6655 6.2626 5.4577 C 0 0 0 0 0 0 -6.8130 6.2682 4.6261 C 0 0 0 0 0 0 -6.7373 5.8531 3.2716 C 0 0 0 0 0 0 -7.8213 5.8387 2.4162 O 0 0 0 0 0 0 -9.0933 6.2210 2.9193 C 0 0 0 0 0 0 -5.6674 6.6547 6.7804 O 0 0 0 0 0 0 -6.8943 7.0567 7.3701 C 0 0 0 0 0 0 -2.7696 5.8284 6.0558 Br 0 0 0 0 0 0 -4.7387 3.6479 -0.5512 N 0 0 0 0 0 0 -4.0447 2.5324 -0.7501 C 0 0 0 0 0 0 -3.8600 1.9953 -1.8382 O 0 0 0 0 0 0 5.3405 -1.1429 2.0717 H 0 0 0 0 0 0 5.3431 -1.6975 0.3921 H 0 0 0 0 0 0 5.5937 0.0098 0.7548 H 0 0 0 0 0 0 3.6832 1.4580 1.4758 H 0 0 0 0 0 0 1.2702 1.8516 1.3845 H 0 0 0 0 0 0 0.6378 -2.3201 0.3935 H 0 0 0 0 0 0 3.0684 -2.7013 0.5008 H 0 0 0 0 0 0 -1.1791 -0.9248 0.8466 H 0 0 0 0 0 0 -3.1757 0.1234 -0.1480 H 0 0 0 0 0 0 -3.2092 0.3675 1.5839 H 0 0 0 0 0 0 -5.9205 5.6703 0.6525 H 0 0 0 0 0 0 -3.3938 5.1153 3.1899 H 0 0 0 0 0 0 -7.7553 6.5945 5.0311 H 0 0 0 0 0 0 -9.0939 7.2584 3.2564 H 0 0 0 0 0 0 -9.8344 6.1338 2.1248 H 0 0 0 0 0 0 -9.4109 5.5726 3.7371 H 0 0 0 0 0 0 -6.7218 7.3141 8.4151 H 0 0 0 0 0 0 -7.3033 7.9396 6.8772 H 0 0 0 0 0 0 -7.6310 6.2526 7.3468 H 0 0 0 0 0 0 -5.1739 4.2029 -1.2691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 M END > ZINC03854684 > -18.9054 > 9.03785e-05 > 1 $$$$ ZINC03855306 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.2856 -0.3321 -5.0884 C 0 0 0 0 0 0 4.0548 -0.7516 -3.9866 C 0 0 0 0 0 0 3.4788 -1.5744 -2.9992 C 0 0 0 0 0 0 2.1330 -1.9868 -3.1030 C 0 0 0 0 0 0 1.3704 -1.5610 -4.2118 C 0 0 0 0 0 0 1.9424 -0.7378 -5.2012 C 0 0 0 0 0 0 1.5290 -2.8397 -2.0616 C 0 0 0 0 0 0 1.4494 -4.2457 -2.2076 C 0 0 0 0 0 0 1.9639 -4.8989 -3.3543 C 0 0 0 0 0 0 1.8738 -6.2961 -3.4783 C 0 0 0 0 0 0 1.2701 -7.0531 -2.4604 C 0 0 0 0 0 0 0.7583 -6.4055 -1.3197 C 0 0 0 0 0 0 0.8390 -5.0069 -1.1760 C 0 0 0 0 0 0 0.3344 -4.4324 -0.0722 N 0 0 0 0 0 0 0.3781 -1.8608 1.4966 H 0 0 0 0 0 0 0.4102 -3.1048 0.0808 C 0 0 0 0 0 0 -0.1531 -2.5991 1.2067 O 0 0 0 0 0 0 1.0115 -2.2538 -0.8804 C 0 0 0 0 0 0 1.0541 -0.8297 -0.7721 N 0 0 0 0 0 0 1.3064 -0.0844 0.3131 C 0 0 0 0 0 0 1.4563 -0.5560 1.4369 O 0 0 0 0 0 0 1.3877 1.4312 0.1087 C 0 0 0 0 0 0 1.6782 2.1859 1.4284 C 0 0 0 0 0 0 2.5803 4.2803 0.4240 C 0 0 0 0 0 0 2.4280 5.8130 0.3741 C 0 0 0 0 0 0 2.4925 6.3269 1.6961 O 0 0 0 0 0 0 1.4446 5.8503 2.5276 C 0 0 0 0 0 0 1.5700 4.3206 2.6509 C 0 0 0 0 0 0 2.6122 -7.2078 -5.1185 Br 0 0 0 0 0 0 3.7299 0.2874 -5.8553 H 0 0 0 0 0 0 5.0911 -0.4543 -3.9073 H 0 0 0 0 0 0 4.0768 -1.9032 -2.1607 H 0 0 0 0 0 0 0.3418 -1.8794 -4.3112 H 0 0 0 0 0 0 1.3549 -0.4290 -6.0547 H 0 0 0 0 0 0 2.4357 -4.3478 -4.1541 H 0 0 0 0 0 0 1.2018 -8.1272 -2.5585 H 0 0 0 0 0 0 0.2926 -6.9833 -0.5353 H 0 0 0 0 0 0 1.0453 -0.3493 -1.6604 H 0 0 0 0 0 0 2.1654 1.6264 -0.6302 H 0 0 0 0 0 0 0.4399 1.7622 -0.3174 H 0 0 0 0 0 0 0.9695 1.8474 2.1882 H 0 0 0 0 0 0 2.6696 1.9190 1.8016 H 0 0 0 0 0 0 3.5806 4.0271 0.7817 H 0 0 0 0 0 0 2.4986 3.8855 -0.5891 H 0 0 0 0 0 0 1.4892 6.1037 -0.1008 H 0 0 0 0 0 0 3.2321 6.2534 -0.2168 H 0 0 0 0 0 0 0.4736 6.1393 2.1213 H 0 0 0 0 0 0 1.5302 6.3172 3.5097 H 0 0 0 0 0 0 0.7533 3.9381 3.2660 H 0 0 0 0 0 0 2.4969 4.0749 3.1738 H 0 0 0 0 0 0 1.5584 3.6657 1.3152 N 0 3 0 0 0 0 0.6496 3.8578 0.9145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 18 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03855306 > -17.2938 > 0.000126631 > 1 $$$$ ZINC03855313 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.4247 4.0271 -1.0630 C 0 0 0 0 0 0 2.4551 2.8629 -1.0533 C 0 0 0 0 0 0 1.1178 3.0554 -1.4507 C 0 0 0 0 0 0 0.2208 1.9702 -1.4496 C 0 0 0 0 0 0 0.6367 0.6833 -1.0614 C 0 0 0 0 0 0 1.9857 0.5015 -0.6616 C 0 0 0 0 0 0 2.8905 1.5826 -0.6593 C 0 0 0 0 0 0 2.4102 -0.7809 -0.2677 C 0 0 0 0 0 0 1.4813 -1.8391 -0.2808 C 0 0 0 0 0 0 0.1663 -1.5584 -0.7068 C 0 0 0 0 0 0 -0.7856 -2.5278 -0.7054 O 0 0 0 0 0 0 -0.2495 -0.3390 -1.0646 N 0 0 0 0 0 0 -1.3693 -2.3176 -1.4224 H 0 0 0 0 0 0 1.9240 -3.2360 0.1413 C 0 0 0 0 0 0 1.9443 -3.4449 1.6028 N 0 0 0 0 0 0 0.7079 -3.0613 2.3024 C 0 0 0 0 0 0 -0.4119 -4.1043 2.0832 C 0 0 0 0 0 0 -1.9486 -3.1751 3.8147 C 0 0 0 0 0 0 -3.3662 -2.6198 4.0491 C 0 0 0 0 0 0 -4.3174 -3.5862 3.6256 O 0 0 0 0 0 0 -4.2290 -3.8791 2.2382 C 0 0 0 0 0 0 -2.8422 -4.4801 1.9476 C 0 0 0 0 0 0 2.7441 -4.3981 2.1594 C 0 0 0 0 0 0 3.0466 -5.8846 1.4607 S 0 0 0 0 0 0 3.3227 -3.8837 3.2759 N 0 0 0 0 0 0 4.2083 -4.5013 4.1997 C 0 0 0 0 0 0 3.9584 -5.7792 4.7544 C 0 0 0 0 0 0 4.8432 -6.3240 5.7054 C 0 0 0 0 0 0 5.9700 -5.5923 6.1217 C 0 0 0 0 0 0 6.2111 -4.3122 5.5905 C 0 0 0 0 0 0 5.3292 -3.7641 4.6384 C 0 0 0 0 0 0 6.8154 -6.1145 7.0387 F 0 0 0 0 0 0 3.9216 4.0958 -2.0312 H 0 0 0 0 0 0 2.9075 4.9692 -0.8774 H 0 0 0 0 0 0 4.1885 3.9087 -0.2937 H 0 0 0 0 0 0 0.7772 4.0335 -1.7621 H 0 0 0 0 0 0 -0.8008 2.1228 -1.7605 H 0 0 0 0 0 0 3.9190 1.4344 -0.3631 H 0 0 0 0 0 0 3.4331 -0.9504 0.0345 H 0 0 0 0 0 0 1.2986 -3.9870 -0.3432 H 0 0 0 0 0 0 2.9270 -3.3939 -0.2617 H 0 0 0 0 0 0 0.9027 -2.9497 3.3700 H 0 0 0 0 0 0 0.3864 -2.0758 1.9691 H 0 0 0 0 0 0 -0.4105 -4.4396 1.0455 H 0 0 0 0 0 0 -0.2190 -4.9970 2.6818 H 0 0 0 0 0 0 -1.7845 -4.0418 4.4583 H 0 0 0 0 0 0 -1.2200 -2.4193 4.1099 H 0 0 0 0 0 0 -3.5171 -1.6795 3.5157 H 0 0 0 0 0 0 -3.5200 -2.4118 5.1088 H 0 0 0 0 0 0 -4.4041 -2.9787 1.6465 H 0 0 0 0 0 0 -5.0124 -4.5908 1.9745 H 0 0 0 0 0 0 -2.7495 -4.6801 0.8783 H 0 0 0 0 0 0 -2.7461 -5.4411 2.4572 H 0 0 0 0 0 0 3.2055 -2.8895 3.3916 H 0 0 0 0 0 0 3.0958 -6.3575 4.4580 H 0 0 0 0 0 0 4.6618 -7.3046 6.1206 H 0 0 0 0 0 0 7.0766 -3.7550 5.9185 H 0 0 0 0 0 0 5.5340 -2.7796 4.2434 H 0 0 0 0 0 0 -1.7594 -3.5644 2.3914 N 0 3 0 0 0 0 -1.8460 -2.7293 1.8240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 59 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03855313 > 14.0962 > 9.08835e-05 > 1 $$$$ ZINC03855314 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.8122 4.0674 8.4807 C 0 0 0 0 0 0 3.2469 3.4652 7.2101 C 0 0 0 0 0 0 2.1440 2.5919 7.2740 C 0 0 0 0 0 0 1.6277 2.0211 6.0961 C 0 0 0 0 0 0 2.2170 2.3254 4.8523 C 0 0 0 0 0 0 1.7023 1.7674 3.6682 C 0 0 0 0 0 0 2.2982 2.1095 2.4382 C 0 0 0 0 0 0 3.4264 2.9553 2.4658 C 0 0 0 0 0 0 4.0408 3.3165 1.3120 O 0 0 0 0 0 0 3.9041 3.5115 3.5861 N 0 0 0 0 0 0 4.9458 3.5176 1.5033 H 0 0 0 0 0 0 3.3329 3.1965 4.7705 C 0 0 0 0 0 0 3.8295 3.7621 5.9607 C 0 0 0 0 0 0 1.7361 1.5483 1.1326 C 0 0 0 0 0 0 0.5523 2.2626 0.6073 N 0 0 0 0 0 0 0.7261 3.7184 0.4497 C 0 0 0 0 0 0 0.1510 4.4989 1.6574 C 0 0 0 0 0 0 1.9185 6.1934 2.0329 C 0 0 0 0 0 0 2.2432 7.6976 2.0380 C 0 0 0 0 0 0 1.3237 8.3665 2.8894 O 0 0 0 0 0 0 -0.0232 8.2432 2.4573 C 0 0 0 0 0 0 -0.4174 6.7545 2.4744 C 0 0 0 0 0 0 -0.6943 1.7018 0.5640 C 0 0 0 0 0 0 -1.2972 0.6273 1.6915 S 0 0 0 0 0 0 -1.2943 2.0494 -0.6058 N 0 0 0 0 0 0 -2.6068 1.7635 -1.0701 C 0 0 0 0 0 0 -2.7619 1.3581 -2.4132 C 0 0 0 0 0 0 -4.0466 1.1142 -2.9373 C 0 0 0 0 0 0 -5.1842 1.2892 -2.1283 C 0 0 0 0 0 0 -5.0388 1.7132 -0.7950 C 0 0 0 0 0 0 -3.7562 1.9594 -0.2675 C 0 0 0 0 0 0 -6.4167 1.0603 -2.6349 F 0 0 0 0 0 0 4.5511 3.3958 8.9192 H 0 0 0 0 0 0 4.2948 5.0251 8.2836 H 0 0 0 0 0 0 3.0251 4.2347 9.2169 H 0 0 0 0 0 0 1.6962 2.3481 8.2293 H 0 0 0 0 0 0 0.7855 1.3461 6.1566 H 0 0 0 0 0 0 0.8599 1.0926 3.7067 H 0 0 0 0 0 0 4.6838 4.4191 5.9059 H 0 0 0 0 0 0 1.5325 0.4852 1.2726 H 0 0 0 0 0 0 2.5122 1.5742 0.3666 H 0 0 0 0 0 0 1.7878 3.9208 0.3236 H 0 0 0 0 0 0 0.2619 4.0628 -0.4748 H 0 0 0 0 0 0 -0.9358 4.3959 1.6421 H 0 0 0 0 0 0 0.4711 4.0664 2.6058 H 0 0 0 0 0 0 2.1023 5.7839 3.0287 H 0 0 0 0 0 0 2.6063 5.6853 1.3571 H 0 0 0 0 0 0 2.2011 8.1156 1.0307 H 0 0 0 0 0 0 3.2555 7.8631 2.4089 H 0 0 0 0 0 0 -0.1446 8.6755 1.4625 H 0 0 0 0 0 0 -0.6650 8.8117 3.1316 H 0 0 0 0 0 0 -1.4439 6.6462 2.1196 H 0 0 0 0 0 0 -0.3995 6.3869 3.5029 H 0 0 0 0 0 0 -0.6725 2.4416 -1.2945 H 0 0 0 0 0 0 -1.9023 1.2152 -3.0519 H 0 0 0 0 0 0 -4.1670 0.7908 -3.9610 H 0 0 0 0 0 0 -5.9170 1.8474 -0.1805 H 0 0 0 0 0 0 -3.6717 2.2896 0.7573 H 0 0 0 0 0 0 0.5050 5.9424 1.6374 N 0 3 0 0 0 0 0.3944 6.2633 0.6853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 38 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 59 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03855314 > 19.1375 > 7.61529e-05 > 1 $$$$ ZINC03855315 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.6121 1.1480 1.7720 C 0 0 0 0 0 0 -0.9901 -0.1793 1.3765 C 0 0 0 0 0 0 -0.9830 -0.5705 0.0204 C 0 0 0 0 0 0 -0.4121 -1.7998 -0.3648 C 0 0 0 0 0 0 0.1548 -2.6515 0.6028 C 0 0 0 0 0 0 0.1488 -2.2674 1.9574 C 0 0 0 0 0 0 -0.4164 -1.0365 2.3431 C 0 0 0 0 0 0 -0.3899 -0.6834 3.7153 N 0 0 0 0 0 0 -0.8032 0.1994 3.9659 H 0 0 0 0 0 0 0.1863 -1.4004 4.6986 C 0 0 0 0 0 0 0.2671 -0.9210 5.8346 O 0 0 0 0 0 0 0.7447 -2.7142 4.3083 C 0 0 0 0 0 0 0.7117 -3.1057 3.0152 C 0 0 0 0 0 0 1.2305 -3.6767 5.3916 C 0 0 0 0 0 0 2.6601 -3.5270 5.7649 N 0 0 0 0 0 0 3.0321 -2.2032 6.2963 C 0 0 0 0 0 0 2.4764 -1.9468 7.7170 C 0 0 0 0 0 0 3.6486 0.2330 8.0162 C 0 0 0 0 0 0 3.4292 1.7301 8.3008 C 0 0 0 0 0 0 2.7199 1.8740 9.5238 O 0 0 0 0 0 0 1.4315 1.2752 9.4910 C 0 0 0 0 0 0 1.5934 -0.2365 9.2572 C 0 0 0 0 0 0 3.4717 -4.6205 5.9184 C 0 0 0 0 0 0 4.6430 -4.7677 7.1061 S 0 0 0 0 0 0 3.3087 -5.4621 4.8631 N 0 0 0 0 0 0 3.9243 -6.7153 4.6022 C 0 0 0 0 0 0 3.9689 -7.7498 5.5666 C 0 0 0 0 0 0 4.5458 -8.9937 5.2442 C 0 0 0 0 0 0 5.0640 -9.2183 3.9558 C 0 0 0 0 0 0 5.0004 -8.2010 2.9861 C 0 0 0 0 0 0 4.4246 -6.9553 3.3046 C 0 0 0 0 0 0 5.6153 -10.4137 3.6464 F 0 0 0 0 0 0 -0.8687 1.7970 2.2351 H 0 0 0 0 0 0 -2.0155 1.6705 0.9037 H 0 0 0 0 0 0 -2.4310 0.9922 2.4749 H 0 0 0 0 0 0 -1.4169 0.0687 -0.7360 H 0 0 0 0 0 0 -0.4131 -2.0908 -1.4060 H 0 0 0 0 0 0 0.5855 -3.5944 0.2982 H 0 0 0 0 0 0 1.0685 -4.0827 2.7263 H 0 0 0 0 0 0 0.6018 -3.5498 6.2723 H 0 0 0 0 0 0 0.9978 -4.6906 5.0630 H 0 0 0 0 0 0 4.1176 -2.0894 6.2984 H 0 0 0 0 0 0 2.7021 -1.4375 5.5991 H 0 0 0 0 0 0 1.4875 -2.3905 7.8256 H 0 0 0 0 0 0 3.1046 -2.4298 8.4677 H 0 0 0 0 0 0 4.3068 -0.1931 8.7763 H 0 0 0 0 0 0 4.1617 0.1250 7.0600 H 0 0 0 0 0 0 2.8822 2.2105 7.4876 H 0 0 0 0 0 0 4.3883 2.2428 8.3846 H 0 0 0 0 0 0 0.8179 1.7333 8.7132 H 0 0 0 0 0 0 0.9300 1.4590 10.4420 H 0 0 0 0 0 0 0.6077 -0.7021 9.2000 H 0 0 0 0 0 0 2.1090 -0.6880 10.1073 H 0 0 0 0 0 0 2.7337 -5.1007 4.1199 H 0 0 0 0 0 0 3.5671 -7.6026 6.5587 H 0 0 0 0 0 0 4.5911 -9.7811 5.9822 H 0 0 0 0 0 0 5.3956 -8.3838 1.9975 H 0 0 0 0 0 0 4.3850 -6.1877 2.5456 H 0 0 0 0 0 0 2.3540 -0.4988 8.0090 N 0 3 0 0 0 0 1.7816 -0.1397 7.2505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 59 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03855315 > 47.383 > 9.68926e-05 > 1 $$$$ ZINC03855356 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.1236 6.7855 0.9753 C 0 0 0 0 0 0 0.4330 6.3567 3.3343 C 0 0 0 0 0 0 0.0821 4.4570 1.8078 C 0 0 0 0 0 0 0.6374 3.7793 0.5315 C 0 0 0 0 0 0 0.5521 2.3106 0.6125 N 0 0 0 0 0 0 1.7842 1.6562 1.1101 C 0 0 0 0 0 0 2.2409 2.1041 2.5000 C 0 0 0 0 0 0 1.6973 1.4948 3.6507 C 0 0 0 0 0 0 2.0907 1.9527 4.9233 C 0 0 0 0 0 0 1.5477 1.3705 6.0855 C 0 0 0 0 0 0 1.9368 1.8324 7.3552 C 0 0 0 0 0 0 2.8595 2.9035 7.4593 C 0 0 0 0 0 0 3.4067 3.4695 6.2919 C 0 0 0 0 0 0 3.0352 3.0089 5.0112 C 0 0 0 0 0 0 3.5682 3.5710 3.9029 N 0 0 0 0 0 0 4.6542 3.9786 1.8488 H 0 0 0 0 0 0 3.2134 3.1111 2.6920 C 0 0 0 0 0 0 3.7619 3.7484 1.6278 O 0 0 0 0 0 0 3.2439 3.4013 8.6833 O 0 0 0 0 0 0 2.4190 3.0020 9.7741 C 0 0 0 0 0 0 2.1193 1.4979 9.6757 C 0 0 0 0 0 0 1.4022 1.2372 8.4736 O 0 0 0 0 0 0 -0.6568 1.6730 0.5311 C 0 0 0 0 0 0 -1.1659 0.4520 1.5498 S 0 0 0 0 0 0 -1.3030 2.0850 -0.5927 N 0 0 0 0 0 0 -2.6055 1.7590 -1.0593 C 0 0 0 0 0 0 -2.7650 1.4634 -2.4303 C 0 0 0 0 0 0 -4.0437 1.1865 -2.9525 C 0 0 0 0 0 0 -5.1718 1.2190 -2.1126 C 0 0 0 0 0 0 -5.0232 1.5335 -0.7496 C 0 0 0 0 0 0 -3.7467 1.8123 -0.2236 C 0 0 0 0 0 0 -6.3989 0.9584 -2.6171 F 0 0 0 0 0 0 -1.2017 6.8295 1.1401 H 0 0 0 0 0 0 0.2719 7.7978 1.0744 H 0 0 0 0 0 0 0.0485 6.4735 -0.0554 H 0 0 0 0 0 0 1.0146 5.7282 4.0122 H 0 0 0 0 0 0 0.8241 7.3717 3.4222 H 0 0 0 0 0 0 -0.6015 6.3614 3.6824 H 0 0 0 0 0 0 -1.0085 4.4059 1.8254 H 0 0 0 0 0 0 0.4075 3.9094 2.6914 H 0 0 0 0 0 0 1.6780 4.0555 0.3716 H 0 0 0 0 0 0 0.1146 4.1491 -0.3508 H 0 0 0 0 0 0 1.6792 0.5696 1.1108 H 0 0 0 0 0 0 2.5852 1.8482 0.3947 H 0 0 0 0 0 0 0.9829 0.6884 3.5659 H 0 0 0 0 0 0 0.8375 0.5593 6.0144 H 0 0 0 0 0 0 4.1236 4.2714 6.3893 H 0 0 0 0 0 0 1.4947 3.5814 9.7700 H 0 0 0 0 0 0 2.9356 3.2256 10.7077 H 0 0 0 0 0 0 1.5176 1.1731 10.5247 H 0 0 0 0 0 0 3.0420 0.9159 9.6920 H 0 0 0 0 0 0 -0.7240 2.5773 -1.2536 H 0 0 0 0 0 0 -1.9126 1.4305 -3.0934 H 0 0 0 0 0 0 -4.1668 0.9466 -3.9987 H 0 0 0 0 0 0 -5.8944 1.5588 -0.1113 H 0 0 0 0 0 0 -3.6600 2.0564 0.8249 H 0 0 0 0 0 0 0.5310 5.8660 1.9377 N 0 3 0 0 0 0 1.5214 5.8605 1.7248 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 57 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 45 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 10 46 1 0 0 0 11 22 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 47 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03855356 > 36.0058 > 0.000101858 > 1 $$$$ ZINC03855472 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3360 -0.8567 -2.3787 C 0 0 0 0 0 0 1.0348 -1.0056 -1.6223 C 0 0 0 0 0 0 -0.1030 -0.2585 -1.9642 C 0 0 0 0 0 0 -1.2551 -0.4829 -1.1955 C 0 0 0 0 0 0 -1.2357 -1.3572 -0.1812 N 0 0 0 0 0 0 -0.1097 -2.0118 0.0652 C 0 0 0 0 0 0 1.0293 -1.8783 -0.6030 N 0 0 0 0 0 0 -0.1335 -2.9843 1.2235 C 0 0 0 0 0 0 -2.3732 0.2210 -1.4485 N 0 0 0 0 0 0 -4.0244 -0.0357 -0.9843 S 0 0 0 0 0 0 -4.5877 1.3174 -0.8556 O 0 0 0 0 0 0 -4.5727 -0.9836 -1.9666 O 0 0 0 0 0 0 -3.9633 -0.7961 0.6375 C 0 0 0 0 0 0 -4.1265 -2.1891 0.7624 C 0 0 0 0 0 0 -3.9205 -2.8035 2.0123 C 0 0 0 0 0 0 -3.5514 -2.0234 3.1345 C 0 0 0 0 0 0 -3.4708 -0.6186 3.0153 C 0 0 0 0 0 0 -3.6679 -0.0036 1.7629 C 0 0 0 0 0 0 -3.2558 -2.6064 4.3915 N 0 0 0 0 0 0 -2.5281 -3.7153 4.6011 C 0 0 0 0 0 0 -2.1196 -4.4477 3.7000 O 0 0 0 0 0 0 -2.3046 -3.9374 6.0199 C 0 0 0 0 0 0 -1.1837 -4.5099 6.5136 C 0 0 0 0 0 0 0.0348 -4.9187 5.7826 C 0 0 0 0 0 0 0.7487 -3.9958 4.9795 C 0 0 0 0 0 0 1.9004 -4.3991 4.2777 C 0 0 0 0 0 0 2.3614 -5.7246 4.3781 C 0 0 0 0 0 0 1.6709 -6.6437 5.1900 C 0 0 0 0 0 0 0.5163 -6.2452 5.8924 C 0 0 0 0 0 0 -0.2975 -7.4076 6.8809 Cl 0 0 0 0 0 0 0.3443 -2.7045 4.8916 F 0 0 0 0 0 0 2.1507 -0.6235 -3.4269 H 0 0 0 0 0 0 2.9320 -0.0551 -1.9432 H 0 0 0 0 0 0 2.9162 -1.7789 -2.3343 H 0 0 0 0 0 0 -0.0816 0.4457 -2.7813 H 0 0 0 0 0 0 -0.9362 -3.7099 1.0926 H 0 0 0 0 0 0 0.8075 -3.5270 1.3076 H 0 0 0 0 0 0 -0.3091 -2.4527 2.1585 H 0 0 0 0 0 0 -2.2931 0.8880 -2.1919 H 0 0 0 0 0 0 -4.3475 -2.7831 -0.1120 H 0 0 0 0 0 0 -4.0064 -3.8781 2.0881 H 0 0 0 0 0 0 -3.2026 -0.0075 3.8646 H 0 0 0 0 0 0 -3.5484 1.0631 1.6441 H 0 0 0 0 0 0 -3.4402 -2.0424 5.2045 H 0 0 0 0 0 0 -3.0816 -3.6619 6.7175 H 0 0 0 0 0 0 -1.1389 -4.6696 7.5805 H 0 0 0 0 0 0 2.4291 -3.6837 3.6648 H 0 0 0 0 0 0 3.2444 -6.0339 3.8378 H 0 0 0 0 0 0 2.0237 -7.6614 5.2744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC03855472 > -106.739 > 8.55903e-05 > 1 $$$$ ZINC03855512 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.6760 -1.5869 -8.6295 C 0 0 0 0 0 0 1.4785 -1.3626 -7.1436 C 0 0 0 0 0 0 0.7889 -0.2183 -6.6882 C 0 0 0 0 0 0 0.6051 -0.0082 -5.3072 C 0 0 0 0 0 0 1.1151 -0.9460 -4.3892 C 0 0 0 0 0 0 1.8001 -2.0926 -4.8340 C 0 0 0 0 0 0 1.9822 -2.2995 -6.2159 C 0 0 0 0 0 0 0.8521 -0.6964 -2.6377 S 0 0 0 0 0 0 0.6598 0.7273 -2.3193 O 0 0 0 0 0 0 1.7863 -1.4919 -1.8323 O 0 0 0 0 0 0 -0.6834 -1.4195 -2.3414 N 0 0 0 0 0 0 -1.7459 -0.8697 -1.7241 C 0 0 0 0 0 0 -2.9366 -0.7603 -2.4748 C 0 0 0 0 0 0 -4.0862 -0.1768 -1.9149 C 0 0 0 0 0 0 -4.0553 0.2962 -0.5945 C 0 0 0 0 0 0 -2.8811 0.1773 0.1681 C 0 0 0 0 0 0 -1.7129 -0.4144 -0.3715 C 0 0 0 0 0 0 -0.4610 -0.5649 0.5049 C 0 0 2 0 0 0 0.0954 -1.4207 0.1217 H 0 0 0 0 0 0 -0.7388 -0.8854 1.9745 C 0 0 0 0 0 0 -1.0201 0.1343 2.9178 C 0 0 0 0 0 0 -1.2477 -0.1901 4.2688 C 0 0 0 0 0 0 -1.1935 -1.5310 4.6910 C 0 0 0 0 0 0 -0.9139 -2.5496 3.7618 C 0 0 0 0 0 0 -0.6866 -2.2285 2.4100 C 0 0 0 0 0 0 1.7817 0.4566 0.9103 C 0 0 0 0 0 0 2.3645 1.8602 0.9984 C 0 0 0 0 0 0 1.6340 2.8490 0.9208 O 0 0 0 0 0 0 3.6841 1.8656 1.1759 O 0 0 0 0 0 0 4.3657 3.1060 1.2857 C 0 0 0 0 0 0 -5.6931 1.1467 0.2175 Br 0 0 0 0 0 0 2.5997 -2.1335 -8.8236 H 0 0 0 0 0 0 0.8458 -2.1626 -9.0396 H 0 0 0 0 0 0 1.7321 -0.6386 -9.1652 H 0 0 0 0 0 0 0.4018 0.5010 -7.3971 H 0 0 0 0 0 0 0.0797 0.8673 -4.9535 H 0 0 0 0 0 0 2.1865 -2.8060 -4.1199 H 0 0 0 0 0 0 2.5108 -3.1773 -6.5620 H 0 0 0 0 0 0 -0.9350 -2.0294 -3.1095 H 0 0 0 0 0 0 -2.9848 -1.1085 -3.4974 H 0 0 0 0 0 0 -4.9936 -0.0875 -2.4956 H 0 0 0 0 0 0 -2.9186 0.5383 1.1839 H 0 0 0 0 0 0 -1.0795 1.1736 2.6284 H 0 0 0 0 0 0 -1.4707 0.5873 4.9873 H 0 0 0 0 0 0 -1.3725 -1.7799 5.7283 H 0 0 0 0 0 0 -0.8782 -3.5798 4.0897 H 0 0 0 0 0 0 -0.4780 -3.0297 1.7139 H 0 0 0 0 0 0 1.7678 0.0208 1.9098 H 0 0 0 0 0 0 2.3939 -0.1762 0.2673 H 0 0 0 0 0 0 4.2343 3.7054 0.3837 H 0 0 0 0 0 0 3.9999 3.6787 2.1391 H 0 0 0 0 0 0 5.4330 2.9336 1.4257 H 0 0 0 0 0 0 0.4162 0.6102 0.3689 N 0 3 0 0 0 0 0.0099 1.4222 0.8107 H 0 0 0 0 0 0 0.5109 0.8298 -0.6222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03855512 > 18_S_53_17_20_19 > -48.7334 > 9.18354e-05 > 1 > 18_S_53_17_20_19 $$$$ ZINC03856363 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.2610 6.0120 2.3408 C 0 0 0 0 0 0 -3.1880 5.0737 1.8486 C 0 0 0 0 0 0 -3.3335 4.8873 0.4604 C 0 0 0 0 0 0 -2.5466 5.6361 -0.4423 C 0 0 0 0 0 0 -1.6245 6.5822 0.0570 C 0 0 0 0 0 0 -1.4821 6.7692 1.4453 C 0 0 0 0 0 0 -2.6698 5.4073 -1.9455 C 0 0 1 0 0 0 -3.4692 4.6834 -2.1144 H 0 0 0 0 0 0 -3.1469 6.6675 -2.6506 C 0 0 0 0 0 0 -4.3405 7.3083 -2.2551 C 0 0 0 0 0 0 -4.7665 8.4743 -2.9156 C 0 0 0 0 0 0 -4.0043 9.0006 -3.9741 C 0 0 0 0 0 0 -2.8144 8.3609 -4.3723 C 0 0 0 0 0 0 -2.3779 7.1918 -3.7158 C 0 0 0 0 0 0 -1.1909 6.5877 -4.1440 N 0 0 0 0 0 0 -0.7959 5.4936 -3.5776 C 0 0 0 0 0 0 -1.4491 4.8240 -2.5250 N 0 0 0 0 0 0 -1.0886 3.5105 -1.9690 C 0 0 0 0 0 0 0.1022 3.5107 -1.0039 C 0 0 0 0 0 0 1.2499 3.4725 -1.4497 O 0 0 0 0 0 0 -0.1578 3.5453 0.3092 N 0 0 0 0 0 0 0.8796 3.5066 1.2380 N 0 0 0 0 0 0 0.5184 4.9257 -4.1122 C 0 0 0 0 0 0 1.7346 5.7333 -3.6090 C 0 0 0 0 0 0 3.5018 3.9817 -3.5679 C 0 0 0 0 0 0 4.8402 3.5369 -4.1832 C 0 0 0 0 0 0 5.7885 4.5848 -4.0358 O 0 0 0 0 0 0 5.4072 5.7765 -4.7077 C 0 0 0 0 0 0 4.0882 6.2907 -4.1019 C 0 0 0 0 0 0 -6.4709 9.3898 -2.3428 Br 0 0 0 0 0 0 -2.1580 6.1613 3.4068 H 0 0 0 0 0 0 -3.7956 4.5054 2.5396 H 0 0 0 0 0 0 -4.0559 4.1692 0.0977 H 0 0 0 0 0 0 -1.0292 7.1710 -0.6266 H 0 0 0 0 0 0 -0.7825 7.5002 1.8257 H 0 0 0 0 0 0 -4.9315 6.9163 -1.4402 H 0 0 0 0 0 0 -4.3366 9.8957 -4.4792 H 0 0 0 0 0 0 -2.2392 8.7734 -5.1886 H 0 0 0 0 0 0 -0.8917 2.8041 -2.7749 H 0 0 0 0 0 0 -1.9422 3.0713 -1.4505 H 0 0 0 0 0 0 -1.1047 3.6504 0.6561 H 0 0 0 0 0 0 1.7460 3.2949 0.7426 H 0 0 0 0 0 0 0.9783 4.4197 1.6790 H 0 0 0 0 0 0 0.6193 3.8671 -3.8964 H 0 0 0 0 0 0 0.4806 4.9795 -5.2014 H 0 0 0 0 0 0 1.5891 6.7752 -3.9028 H 0 0 0 0 0 0 1.7812 5.7416 -2.5188 H 0 0 0 0 0 0 3.6277 4.1119 -2.4910 H 0 0 0 0 0 0 2.7664 3.1881 -3.7018 H 0 0 0 0 0 0 4.7245 3.2750 -5.2364 H 0 0 0 0 0 0 5.2122 2.6473 -3.6735 H 0 0 0 0 0 0 5.3077 5.5935 -5.7791 H 0 0 0 0 0 0 6.1951 6.5206 -4.5842 H 0 0 0 0 0 0 3.7733 7.1920 -4.6311 H 0 0 0 0 0 0 4.2521 6.5773 -3.0609 H 0 0 0 0 0 0 3.0251 5.2541 -4.1738 N 0 3 0 0 0 0 2.8613 5.0792 -5.1560 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03856363 > 7_S_17_9_4_8 > 19.8575 > 5.57296e-05 > 1 > 7_S_17_9_4_8 $$$$ ZINC03856364 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.3402 -2.3009 5.5844 C 0 0 0 0 0 0 -1.5851 -1.2650 6.1664 C 0 0 0 0 0 0 -1.3003 -0.0995 5.4289 C 0 0 0 0 0 0 -1.7678 0.0345 4.1028 C 0 0 0 0 0 0 -2.5303 -1.0056 3.5270 C 0 0 0 0 0 0 -2.8148 -2.1703 4.2655 C 0 0 0 0 0 0 -1.4533 1.2933 3.2991 C 0 0 2 0 0 0 -0.7700 1.9106 3.8850 H 0 0 0 0 0 0 -2.7068 2.1367 3.1325 C 0 0 0 0 0 0 -3.3844 2.6543 4.2565 C 0 0 0 0 0 0 -4.5546 3.4148 4.0844 C 0 0 0 0 0 0 -5.0503 3.6591 2.7908 C 0 0 0 0 0 0 -4.3746 3.1437 1.6677 C 0 0 0 0 0 0 -3.1988 2.3824 1.8294 C 0 0 0 0 0 0 -2.5519 1.8967 0.6877 N 0 0 0 0 0 0 -1.4233 1.2755 0.8159 C 0 0 0 0 0 0 -0.7667 0.9993 2.0317 N 0 0 0 0 0 0 0.5698 0.4042 2.1995 C 0 0 0 0 0 0 1.7567 1.3137 1.8612 C 0 0 0 0 0 0 1.7630 1.9642 0.8148 O 0 0 0 0 0 0 2.7867 1.3292 2.7173 N 0 0 0 0 0 0 3.9135 2.1041 2.4488 N 0 0 0 0 0 0 -0.7640 0.8358 -0.4929 C 0 0 0 0 0 0 -0.4703 2.0461 -1.4096 C 0 0 0 0 0 0 1.7193 1.4274 -2.4022 C 0 0 0 0 0 0 2.4512 1.0740 -3.7092 C 0 0 0 0 0 0 2.2433 2.1147 -4.6535 O 0 0 0 0 0 0 0.8750 2.2935 -4.9895 C 0 0 0 0 0 0 0.0979 2.6906 -3.7211 C 0 0 0 0 0 0 -5.5201 4.1542 5.6946 Br 0 0 0 0 0 0 -2.5647 -3.1919 6.1540 H 0 0 0 0 0 0 -1.2319 -1.3637 7.1834 H 0 0 0 0 0 0 -0.7281 0.6906 5.8935 H 0 0 0 0 0 0 -2.9112 -0.9061 2.5206 H 0 0 0 0 0 0 -3.4057 -2.9610 3.8253 H 0 0 0 0 0 0 -3.0199 2.4624 5.2550 H 0 0 0 0 0 0 -5.9509 4.2418 2.6645 H 0 0 0 0 0 0 -4.7658 3.3372 0.6794 H 0 0 0 0 0 0 0.7003 0.0657 3.2280 H 0 0 0 0 0 0 0.6454 -0.5140 1.6183 H 0 0 0 0 0 0 2.7839 0.7690 3.5600 H 0 0 0 0 0 0 3.8040 2.5134 1.5202 H 0 0 0 0 0 0 3.9737 2.8692 3.1195 H 0 0 0 0 0 0 -1.4511 0.1558 -0.9982 H 0 0 0 0 0 0 0.1336 0.2531 -0.3209 H 0 0 0 0 0 0 -1.4253 2.4951 -1.6910 H 0 0 0 0 0 0 0.0692 2.8282 -0.8721 H 0 0 0 0 0 0 2.1779 2.3145 -1.9598 H 0 0 0 0 0 0 1.8596 0.6190 -1.6846 H 0 0 0 0 0 0 2.1040 0.1211 -4.1124 H 0 0 0 0 0 0 3.5214 0.9703 -3.5258 H 0 0 0 0 0 0 0.4706 1.3825 -5.4343 H 0 0 0 0 0 0 0.7945 3.0781 -5.7429 H 0 0 0 0 0 0 -0.9602 2.8041 -3.9641 H 0 0 0 0 0 0 0.4464 3.6645 -3.3704 H 0 0 0 0 0 0 0.2726 1.6801 -2.6447 N 0 3 0 0 0 0 -0.1377 0.8218 -2.9865 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03856364 > 7_R_17_9_4_8 > 22.7457 > 9.26742e-05 > 1 > 7_R_17_9_4_8 $$$$ ZINC03856436 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.2437 6.8262 1.1051 C 0 0 0 0 0 0 4.8088 5.7011 0.2286 C 0 0 0 0 0 0 4.5319 4.3772 0.7900 N 0 0 0 0 0 0 5.6264 3.8797 1.6265 C 0 0 0 0 0 0 6.6011 2.9994 0.8337 C 0 0 0 0 0 0 3.3803 3.6815 0.5604 C 0 0 0 0 0 0 2.2903 4.2748 -0.1245 C 0 0 0 0 0 0 1.1020 3.5589 -0.3627 C 0 0 0 0 0 0 0.9825 2.2307 0.0814 C 0 0 0 0 0 0 -0.2216 1.4439 -0.1406 C 0 0 0 0 0 0 -0.3194 0.1688 0.2883 C 0 0 0 0 0 0 0.8336 -0.4553 1.0076 C 0 0 0 0 0 0 1.0222 -1.6437 1.4885 N 0 0 0 0 0 0 0.0970 -2.6302 1.4966 N 0 0 0 0 0 0 0.3533 -3.9030 1.8225 C 0 0 0 0 0 0 1.4836 -4.3338 2.0488 O 0 0 0 0 0 0 -0.8311 -4.8291 1.8013 C 0 0 0 0 0 0 -2.1184 -4.3855 2.1890 C 0 0 0 0 0 0 -3.2125 -5.2737 2.1737 C 0 0 0 0 0 0 -3.0294 -6.6133 1.7836 C 0 0 0 0 0 0 -1.7502 -7.0680 1.4141 C 0 0 0 0 0 0 -0.6554 -6.1808 1.4281 C 0 0 0 0 0 0 -4.5997 -7.8819 1.7596 Br 0 0 0 0 0 0 1.9734 0.3110 1.2156 O 0 0 0 0 0 0 2.0472 1.6137 0.7643 C 0 0 0 0 0 0 3.2316 2.3407 0.9978 C 0 0 0 0 0 0 -1.5336 -0.6157 0.0624 C 0 0 0 0 0 0 -2.1238 -1.3231 0.8708 O 0 0 0 0 0 0 -2.0357 -0.4662 -1.1596 N 0 0 0 0 0 0 3.1629 6.7469 1.2190 H 0 0 0 0 0 0 4.6833 6.8056 2.1025 H 0 0 0 0 0 0 4.4604 7.8014 0.6689 H 0 0 0 0 0 0 5.8861 5.8382 0.1210 H 0 0 0 0 0 0 4.4181 5.7723 -0.7869 H 0 0 0 0 0 0 6.1731 4.7199 2.0578 H 0 0 0 0 0 0 5.2314 3.3367 2.4857 H 0 0 0 0 0 0 6.1049 2.1278 0.4074 H 0 0 0 0 0 0 7.0556 3.5554 0.0136 H 0 0 0 0 0 0 7.4059 2.6404 1.4753 H 0 0 0 0 0 0 2.3367 5.2935 -0.4750 H 0 0 0 0 0 0 0.2867 4.0380 -0.8841 H 0 0 0 0 0 0 -1.0444 1.9315 -0.6435 H 0 0 0 0 0 0 -0.8562 -2.3409 1.2752 H 0 0 0 0 0 0 -2.2794 -3.3656 2.5083 H 0 0 0 0 0 0 -4.1940 -4.9307 2.4661 H 0 0 0 0 0 0 -1.6102 -8.0988 1.1237 H 0 0 0 0 0 0 0.3271 -6.5377 1.1507 H 0 0 0 0 0 0 4.0269 1.8315 1.5178 H 0 0 0 0 0 0 -1.5602 0.1036 -1.8405 H 0 0 0 0 0 0 -2.8897 -0.9519 -1.3873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 26 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03856436 > 1.83525 > 8.51492e-05 > 1 $$$$ ZINC03857360 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.1701 6.9431 0.9451 C 0 0 0 0 0 0 2.2548 7.8937 1.8914 C 0 0 0 0 0 0 1.2478 9.0582 1.9821 C 0 0 2 0 0 0 0.9688 9.2991 0.9554 H 0 0 0 0 0 0 1.9046 10.3561 2.5558 C 0 0 2 0 0 0 2.5776 10.7220 1.7797 H 0 0 0 0 0 0 2.7900 10.0158 3.6590 N 0 0 0 0 0 0 3.4742 8.8815 3.7785 C 0 0 0 0 0 0 4.3292 8.8690 4.7868 N 0 0 0 0 0 0 4.1161 10.1317 5.2693 C 0 0 0 0 0 0 3.2353 10.8797 4.6034 N 0 0 0 0 0 0 4.7904 10.6486 6.4928 C 0 0 0 0 0 0 3.9952 10.3199 7.7633 C 0 0 0 0 0 0 4.6695 10.8544 9.0311 C 0 0 0 0 0 0 3.8926 10.4984 10.1538 O 0 0 0 0 0 0 3.2810 7.8816 2.8357 N 0 0 0 0 0 0 0.9244 11.5063 2.8331 C 0 0 0 0 0 0 0.6780 12.4671 1.8268 C 0 0 0 0 0 0 -0.2380 13.5142 2.0488 C 0 0 0 0 0 0 -0.9175 13.6071 3.2785 C 0 0 0 0 0 0 -0.6800 12.6551 4.2867 C 0 0 0 0 0 0 0.2362 11.6110 4.0653 C 0 0 0 0 0 0 -1.6620 12.7840 6.0455 Br 0 0 0 0 0 0 -0.0549 8.6753 2.7144 C 0 0 0 0 0 0 -0.0012 8.2791 3.8762 O 0 0 0 0 0 0 -1.1999 8.8082 2.0224 N 0 0 0 0 0 0 -2.5317 8.5938 2.4733 C 0 0 0 0 0 0 -2.8784 7.7883 3.5831 C 0 0 0 0 0 0 -4.2365 7.6499 3.9165 C 0 0 0 0 0 0 -5.1962 8.3140 3.1362 C 0 0 0 0 0 0 -4.8791 9.0729 2.0705 N 0 0 0 0 0 0 -3.5781 9.2060 1.7570 C 0 0 0 0 0 0 2.8845 6.1340 0.8877 H 0 0 0 0 0 0 1.3775 6.9498 0.2102 H 0 0 0 0 0 0 4.9188 11.7274 6.3974 H 0 0 0 0 0 0 5.7899 10.2172 6.5518 H 0 0 0 0 0 0 3.8717 9.2385 7.8398 H 0 0 0 0 0 0 2.9908 10.7379 7.6781 H 0 0 0 0 0 0 4.7656 11.9404 8.9871 H 0 0 0 0 0 0 5.6723 10.4383 9.1398 H 0 0 0 0 0 0 4.2942 10.8470 10.9362 H 0 0 0 0 0 0 3.8853 7.0793 2.9276 H 0 0 0 0 0 0 1.1928 12.4082 0.8784 H 0 0 0 0 0 0 -0.4196 14.2485 1.2774 H 0 0 0 0 0 0 -1.6214 14.4071 3.4544 H 0 0 0 0 0 0 0.4046 10.8836 4.8475 H 0 0 0 0 0 0 -1.1111 9.2078 1.1017 H 0 0 0 0 0 0 -2.1427 7.2653 4.1741 H 0 0 0 0 0 0 -4.5363 7.0455 4.7594 H 0 0 0 0 0 0 -6.2474 8.2269 3.3687 H 0 0 0 0 0 0 -3.3641 9.8253 0.8980 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 M END > ZINC03857360 > 3_S_24_2_5_4 > 5_S_7_17_3_6 > -19.6492 > 9.58847e-05 > 1 > 3_S_24_2_5_4 > 5_S_7_17_3_6 $$$$ ZINC03857361 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.5115 7.1826 2.9447 C 0 0 0 0 0 0 1.6876 7.5173 2.3869 C 0 0 0 0 0 0 2.2483 6.7906 1.1478 C 0 0 1 0 0 0 1.3847 6.5174 0.5398 H 0 0 0 0 0 0 3.1092 7.7400 0.2521 C 0 0 1 0 0 0 2.4075 8.4325 -0.2140 H 0 0 0 0 0 0 3.9408 8.5917 1.0891 N 0 0 0 0 0 0 3.6268 9.0196 2.3089 C 0 0 0 0 0 0 4.4719 9.9070 2.8053 N 0 0 0 0 0 0 5.3330 10.0044 1.7463 C 0 0 0 0 0 0 5.0384 9.2694 0.6734 N 0 0 0 0 0 0 6.5603 10.8476 1.7836 C 0 0 0 0 0 0 7.7702 10.0686 2.3164 C 0 0 0 0 0 0 9.0435 10.9198 2.3580 C 0 0 0 0 0 0 10.1069 10.1372 2.8557 O 0 0 0 0 0 0 2.4562 8.5627 2.8976 N 0 0 0 0 0 0 3.8394 7.0448 -0.9073 C 0 0 0 0 0 0 5.1203 6.4676 -0.7390 C 0 0 0 0 0 0 5.7549 5.8091 -1.8098 C 0 0 0 0 0 0 5.1143 5.7207 -3.0602 C 0 0 0 0 0 0 3.8408 6.2916 -3.2370 C 0 0 0 0 0 0 3.2064 6.9494 -2.1663 C 0 0 0 0 0 0 2.9117 6.1576 -5.0240 Br 0 0 0 0 0 0 2.9735 5.4745 1.4977 C 0 0 0 0 0 0 3.9485 5.4995 2.2458 O 0 0 0 0 0 0 2.4871 4.3492 0.9459 N 0 0 0 0 0 0 2.9925 3.0261 1.0690 C 0 0 0 0 0 0 3.7648 2.5724 2.1631 C 0 0 0 0 0 0 4.1917 1.2336 2.1770 C 0 0 0 0 0 0 3.8334 0.3985 1.1066 C 0 0 0 0 0 0 3.0893 0.8167 0.0657 N 0 0 0 0 0 0 2.6848 2.0995 0.0543 C 0 0 0 0 0 0 -0.0884 6.3745 2.5504 H 0 0 0 0 0 0 0.1252 7.7023 3.8101 H 0 0 0 0 0 0 6.7643 11.2202 0.7792 H 0 0 0 0 0 0 6.3686 11.7196 2.4093 H 0 0 0 0 0 0 7.5449 9.6942 3.3163 H 0 0 0 0 0 0 7.9361 9.1904 1.6904 H 0 0 0 0 0 0 9.2973 11.2823 1.3606 H 0 0 0 0 0 0 8.9040 11.7908 3.0003 H 0 0 0 0 0 0 10.8949 10.6603 2.8814 H 0 0 0 0 0 0 2.2248 8.9856 3.7835 H 0 0 0 0 0 0 5.6186 6.5256 0.2199 H 0 0 0 0 0 0 6.7327 5.3718 -1.6686 H 0 0 0 0 0 0 5.5968 5.2159 -3.8841 H 0 0 0 0 0 0 2.2284 7.3793 -2.3231 H 0 0 0 0 0 0 1.7372 4.4714 0.2839 H 0 0 0 0 0 0 4.0237 3.2122 2.9928 H 0 0 0 0 0 0 4.7842 0.8538 2.9957 H 0 0 0 0 0 0 4.1466 -0.6350 1.0891 H 0 0 0 0 0 0 2.0910 2.3972 -0.7977 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 M END > ZINC03857361 > 3_R_24_2_5_4 > 5_R_7_17_3_6 > -19.8136 > 5.89248e-05 > 1 > 3_R_24_2_5_4 > 5_R_7_17_3_6 $$$$ ZINC03857362 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.9795 0.2622 0.0822 C 0 0 0 0 0 0 3.2916 0.0387 -0.1039 C 0 0 0 0 0 0 4.3737 0.7092 0.7663 C 0 0 2 0 0 0 3.9922 1.7003 1.0154 H 0 0 0 0 0 0 5.6940 0.9573 -0.0333 C 0 0 2 0 0 0 5.4691 1.7508 -0.7467 H 0 0 0 0 0 0 5.9885 -0.1955 -0.8709 N 0 0 0 0 0 0 5.0829 -0.9985 -1.4229 C 0 0 0 0 0 0 5.5853 -1.8758 -2.2748 N 0 0 0 0 0 0 6.9049 -1.5215 -2.2000 C 0 0 0 0 0 0 7.1949 -0.4804 -1.4187 N 0 0 0 0 0 0 7.9593 -2.1802 -3.0204 C 0 0 0 0 0 0 8.1125 -1.5135 -4.3939 C 0 0 0 0 0 0 9.1964 -2.1758 -5.2504 C 0 0 0 0 0 0 9.2717 -1.5111 -6.4930 O 0 0 0 0 0 0 3.7428 -0.8056 -1.1180 N 0 0 0 0 0 0 6.8710 1.4767 0.8077 C 0 0 0 0 0 0 7.0771 2.8692 0.9280 C 0 0 0 0 0 0 8.1352 3.3686 1.7128 C 0 0 0 0 0 0 8.9947 2.4812 2.3863 C 0 0 0 0 0 0 8.7974 1.0932 2.2747 C 0 0 0 0 0 0 7.7416 0.5932 1.4886 C 0 0 0 0 0 0 10.5055 3.2015 3.5150 Br 0 0 0 0 0 0 4.6086 -0.0217 2.1045 C 0 0 0 0 0 0 4.9964 -1.1884 2.0991 O 0 0 0 0 0 0 4.3739 0.6798 3.2271 N 0 0 0 0 0 0 4.5441 0.2596 4.5747 C 0 0 0 0 0 0 4.5172 -1.0909 4.9930 C 0 0 0 0 0 0 4.6799 -1.3762 6.3594 C 0 0 0 0 0 0 4.8597 -0.3106 7.2559 C 0 0 0 0 0 0 4.8747 0.9790 6.8704 N 0 0 0 0 0 0 4.7227 1.2481 5.5614 C 0 0 0 0 0 0 1.2299 -0.2089 -0.5380 H 0 0 0 0 0 0 1.6259 0.9180 0.8651 H 0 0 0 0 0 0 8.9037 -2.1453 -2.4761 H 0 0 0 0 0 0 7.7044 -3.2337 -3.1386 H 0 0 0 0 0 0 7.1568 -1.5491 -4.9189 H 0 0 0 0 0 0 8.3489 -0.4572 -4.2564 H 0 0 0 0 0 0 10.1661 -2.1242 -4.7526 H 0 0 0 0 0 0 8.9665 -3.2294 -5.4168 H 0 0 0 0 0 0 9.9453 -1.9137 -7.0217 H 0 0 0 0 0 0 3.0953 -1.3788 -1.6370 H 0 0 0 0 0 0 6.4273 3.5640 0.4159 H 0 0 0 0 0 0 8.2933 4.4334 1.8001 H 0 0 0 0 0 0 9.4566 0.4124 2.7925 H 0 0 0 0 0 0 7.5970 -0.4759 1.4116 H 0 0 0 0 0 0 4.1426 1.6521 3.0978 H 0 0 0 0 0 0 4.3607 -1.9069 4.3043 H 0 0 0 0 0 0 4.6665 -2.3958 6.7139 H 0 0 0 0 0 0 4.9869 -0.4982 8.3120 H 0 0 0 0 0 0 4.7418 2.2941 5.2918 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 M END > ZINC03857362 > 3_S_24_2_5_4 > 5_S_7_17_3_6 > -19.3256 > 5.55551e-05 > 1 > 3_S_24_2_5_4 > 5_S_7_17_3_6 $$$$ ZINC03857363 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.0116 -0.1276 2.7975 C 0 0 0 0 0 0 3.7501 -1.3614 2.3332 C 0 0 0 0 0 0 2.8230 -1.6087 1.1262 C 0 0 1 0 0 0 2.9694 -0.7634 0.4524 H 0 0 0 0 0 0 3.2508 -2.8727 0.3116 C 0 0 1 0 0 0 4.1851 -2.6086 -0.1849 H 0 0 0 0 0 0 3.6270 -3.9434 1.2222 N 0 0 0 0 0 0 4.1755 -3.7771 2.4226 C 0 0 0 0 0 0 4.5801 -4.8991 2.9928 N 0 0 0 0 0 0 4.2321 -5.7825 2.0074 C 0 0 0 0 0 0 3.7118 -5.2565 0.8978 N 0 0 0 0 0 0 4.5100 -7.2425 2.1052 C 0 0 0 0 0 0 5.9102 -7.5926 1.5841 C 0 0 0 0 0 0 6.2119 -9.0919 1.6732 C 0 0 0 0 0 0 7.5132 -9.3299 1.1817 O 0 0 0 0 0 0 4.3273 -2.4890 2.9164 N 0 0 0 0 0 0 2.2829 -3.2754 -0.8125 C 0 0 0 0 0 0 1.1709 -4.1152 -0.5669 C 0 0 0 0 0 0 0.2828 -4.4493 -1.6072 C 0 0 0 0 0 0 0.4985 -3.9489 -2.9038 C 0 0 0 0 0 0 1.6017 -3.1135 -3.1590 C 0 0 0 0 0 0 2.4894 -2.7768 -2.1182 C 0 0 0 0 0 0 -0.7745 -4.4234 -4.3969 Br 0 0 0 0 0 0 1.3278 -1.6152 1.5065 C 0 0 0 0 0 0 0.9080 -2.4510 2.3044 O 0 0 0 0 0 0 0.5508 -0.6854 0.9243 N 0 0 0 0 0 0 -0.8509 -0.4976 1.0717 C 0 0 0 0 0 0 -1.5924 -0.9179 2.1999 C 0 0 0 0 0 0 -2.9728 -0.6567 2.2342 C 0 0 0 0 0 0 -3.5614 0.0133 1.1497 C 0 0 0 0 0 0 -2.8631 0.4286 0.0765 N 0 0 0 0 0 0 -1.5429 0.1735 0.0453 C 0 0 0 0 0 0 3.5685 0.7490 2.3465 H 0 0 0 0 0 0 4.6680 0.0341 3.6409 H 0 0 0 0 0 0 4.4070 -7.5499 3.1462 H 0 0 0 0 0 0 3.7505 -7.7853 1.5414 H 0 0 0 0 0 0 6.0014 -7.2615 0.5485 H 0 0 0 0 0 0 6.6550 -7.0336 2.1525 H 0 0 0 0 0 0 6.1462 -9.4380 2.7060 H 0 0 0 0 0 0 5.4925 -9.6654 1.0864 H 0 0 0 0 0 0 7.6999 -10.2563 1.2290 H 0 0 0 0 0 0 4.8342 -2.4169 3.7855 H 0 0 0 0 0 0 0.9944 -4.5032 0.4272 H 0 0 0 0 0 0 -0.5644 -5.0896 -1.4114 H 0 0 0 0 0 0 1.7637 -2.7346 -4.1573 H 0 0 0 0 0 0 3.3325 -2.1358 -2.3314 H 0 0 0 0 0 0 0.9976 -0.1142 0.2245 H 0 0 0 0 0 0 -1.1343 -1.4165 3.0403 H 0 0 0 0 0 0 -3.5701 -0.9649 3.0791 H 0 0 0 0 0 0 -4.6198 0.2286 1.1474 H 0 0 0 0 0 0 -1.0182 0.5211 -0.8328 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 M END > ZINC03857363 > 3_R_24_2_5_4 > 5_R_7_17_3_6 > -19.3255 > 0.000101975 > 1 > 3_R_24_2_5_4 > 5_R_7_17_3_6 $$$$ ZINC03857918 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.3114 -2.9085 -5.7881 C 0 0 0 0 0 0 -1.7162 -3.0052 -4.4547 N 0 0 0 0 0 0 -1.9944 -2.0003 -3.4897 C 0 0 0 0 0 0 -1.4331 -2.1050 -2.2612 C 0 0 0 0 0 0 -0.5621 -3.2198 -1.8925 C 0 0 0 0 0 0 -0.0694 -3.3505 -0.7746 O 0 0 0 0 0 0 -0.3645 -4.0993 -2.8920 N 0 0 0 0 0 0 0.2331 -4.8832 -2.6927 H 0 0 0 0 0 0 -0.8886 -4.0517 -4.1449 C 0 0 0 0 0 0 -0.6114 -4.9381 -4.9505 O 0 0 0 0 0 0 -1.8413 -1.0015 -1.5156 N 0 0 0 0 0 0 -2.6417 -0.3166 -2.3688 C 0 0 0 0 0 0 -2.7815 -0.8582 -3.5778 N 0 0 0 0 0 0 -3.2517 0.8685 -1.9921 N 0 0 0 0 0 0 -4.0871 1.7767 -2.7535 C 0 0 0 0 0 0 -4.4912 3.0061 -1.9309 C 0 0 0 0 0 0 -5.3569 3.9841 -2.7382 C 0 0 0 0 0 0 -5.7436 5.1312 -1.9417 N 0 0 0 0 0 0 -6.7563 5.1859 -0.9918 C 0 0 0 0 0 0 -6.7596 6.4682 -0.4918 C 0 0 0 0 0 0 -5.7627 7.2121 -1.1169 N 0 0 0 0 0 0 -5.2039 6.3583 -1.9639 C 0 0 0 0 0 0 -1.4697 -0.6616 -0.1466 C 0 0 0 0 0 0 -0.1237 0.0448 -0.0957 C 0 0 0 0 0 0 0.9738 -0.5653 0.5491 C 0 0 0 0 0 0 2.2220 0.0862 0.5965 C 0 0 0 0 0 0 2.3791 1.3527 0.0008 C 0 0 0 0 0 0 1.2884 1.9656 -0.6434 C 0 0 0 0 0 0 0.0415 1.3149 -0.6912 C 0 0 0 0 0 0 1.5070 3.7798 -1.5008 Br 0 0 0 0 0 0 -1.5321 -2.8093 -6.5447 H 0 0 0 0 0 0 -2.8910 -3.8045 -6.0141 H 0 0 0 0 0 0 -2.9784 -2.0518 -5.8852 H 0 0 0 0 0 0 -3.0710 1.1657 -1.0467 H 0 0 0 0 0 0 -3.5422 2.0793 -3.6492 H 0 0 0 0 0 0 -4.9716 1.2353 -3.0930 H 0 0 0 0 0 0 -5.0387 2.6894 -1.0418 H 0 0 0 0 0 0 -3.5979 3.5257 -1.5804 H 0 0 0 0 0 0 -4.8180 4.3339 -3.6202 H 0 0 0 0 0 0 -6.2625 3.4917 -3.0951 H 0 0 0 0 0 0 -7.3780 4.3359 -0.7526 H 0 0 0 0 0 0 -7.3960 6.9095 0.2622 H 0 0 0 0 0 0 -4.3823 6.6318 -2.6106 H 0 0 0 0 0 0 -1.4570 -1.5688 0.4578 H 0 0 0 0 0 0 -2.2332 -0.0223 0.2959 H 0 0 0 0 0 0 0.8669 -1.5414 1.0029 H 0 0 0 0 0 0 3.0598 -0.3873 1.0877 H 0 0 0 0 0 0 3.3343 1.8557 0.0339 H 0 0 0 0 0 0 -0.7785 1.8006 -1.1979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC03857918 > -38.2854 > 8.62772e-05 > 1 $$$$ ZINC03857918 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.3354 -2.7928 -5.7750 C 0 0 0 0 0 0 -1.7283 -2.9186 -4.4457 N 0 0 0 0 0 0 -1.9953 -1.9645 -3.4282 C 0 0 0 0 0 0 -1.4368 -2.0755 -2.2049 C 0 0 0 0 0 0 -0.5307 -3.2245 -1.9074 C 0 0 0 0 0 0 -0.0232 -3.3957 -0.8054 O 0 0 0 0 0 0 -0.3406 -4.0532 -2.9499 N 0 0 0 0 0 0 0.2725 -4.8382 -2.7910 H 0 0 0 0 0 0 -0.8815 -3.9627 -4.1890 C 0 0 0 0 0 0 -0.6100 -4.8016 -5.0372 O 0 0 0 0 0 0 -1.8463 -1.0122 -1.4407 N 0 0 0 0 0 0 -2.6703 -0.2668 -2.2081 C 0 0 0 0 0 0 -3.2775 0.8609 -1.8327 N 0 0 0 0 0 0 -4.0851 1.7345 -2.6715 C 0 0 0 0 0 0 -4.5258 2.9864 -1.9023 C 0 0 0 0 0 0 -5.3638 3.9464 -2.7610 C 0 0 0 0 0 0 -5.7627 5.1153 -2.0040 N 0 0 0 0 0 0 -6.8153 5.2083 -1.1009 C 0 0 0 0 0 0 -6.8117 6.4990 -0.6220 C 0 0 0 0 0 0 -5.7705 7.2080 -1.2135 N 0 0 0 0 0 0 -5.1962 6.3308 -2.0230 C 0 0 0 0 0 0 -1.4467 -0.6798 -0.0604 C 0 0 0 0 0 0 -0.0941 0.0100 -0.0523 C 0 0 0 0 0 0 1.0235 -0.6191 0.5370 C 0 0 0 0 0 0 2.2805 0.0176 0.5315 C 0 0 0 0 0 0 2.4276 1.2853 -0.0648 C 0 0 0 0 0 0 1.3156 1.9170 -0.6510 C 0 0 0 0 0 0 0.0589 1.2844 -0.6406 C 0 0 0 0 0 0 1.5118 3.7234 -1.5275 Br 0 0 0 0 0 0 -1.5634 -2.6612 -6.5361 H 0 0 0 0 0 0 -2.8939 -3.6964 -6.0293 H 0 0 0 0 0 0 -3.0235 -1.9524 -5.8552 H 0 0 0 0 0 0 -3.1546 1.2054 -0.8865 H 0 0 0 0 0 0 -3.5095 2.0308 -3.5505 H 0 0 0 0 0 0 -4.9646 1.1925 -3.0242 H 0 0 0 0 0 0 -5.1063 2.6971 -1.0243 H 0 0 0 0 0 0 -3.6497 3.5211 -1.5303 H 0 0 0 0 0 0 -4.8004 4.2742 -3.6361 H 0 0 0 0 0 0 -6.2646 3.4531 -3.1287 H 0 0 0 0 0 0 -7.4703 4.3807 -0.8727 H 0 0 0 0 0 0 -7.4705 6.9683 0.0953 H 0 0 0 0 0 0 -4.3416 6.5787 -2.6364 H 0 0 0 0 0 0 -1.4227 -1.5974 0.5297 H 0 0 0 0 0 0 -2.1974 -0.0375 0.4017 H 0 0 0 0 0 0 0.9275 -1.5931 0.9982 H 0 0 0 0 0 0 3.1341 -0.4649 0.9870 H 0 0 0 0 0 0 3.3904 1.7762 -0.0713 H 0 0 0 0 0 0 -0.7783 1.7940 -1.0916 H 0 0 0 0 0 0 -2.7684 -0.8340 -3.4252 N 0 3 0 0 0 0 -3.3172 -0.4666 -4.1905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03857918 > -14.9801 > 7.53047e-05 > 1 $$$$ ZINC03857918 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.2910 -3.1792 -5.8043 C 0 0 0 0 0 0 -1.6289 -3.2086 -4.4954 N 0 0 0 0 0 0 -1.9906 -2.2932 -3.4714 C 0 0 0 0 0 0 -1.3911 -2.3266 -2.2622 C 0 0 0 0 0 0 -0.3117 -3.3266 -2.0026 C 0 0 0 0 0 0 0.2850 -3.3826 -0.9345 O 0 0 0 0 0 0 -0.0571 -4.1403 -3.0427 N 0 0 0 0 0 0 0.6624 -4.8348 -2.9054 H 0 0 0 0 0 0 -0.6503 -4.1365 -4.2608 C 0 0 0 0 0 0 -0.3045 -4.9432 -5.1122 O 0 0 0 0 0 0 -1.9349 -1.3377 -1.4784 N 0 0 0 0 0 0 -2.8601 -0.7022 -2.2305 C 0 0 0 0 0 0 -3.5995 0.3349 -1.8232 N 0 0 0 0 0 0 -4.1979 1.3718 -2.6541 C 0 0 0 0 0 0 -4.3066 2.6956 -1.8729 C 0 0 0 0 0 0 -4.8667 3.8672 -2.7000 C 0 0 0 0 0 0 -4.9743 5.1016 -1.9057 N 0 0 0 0 0 0 -6.0963 5.5950 -1.2848 C 0 0 0 0 0 0 -5.7232 6.7594 -0.6604 C 0 0 0 0 0 0 -3.9356 5.9240 -1.6862 C 0 0 0 0 0 0 -1.5819 -0.9575 -0.0941 C 0 0 0 0 0 0 -0.6737 0.2598 -0.0958 C 0 0 0 0 0 0 0.7179 0.1124 -0.2770 C 0 0 0 0 0 0 1.5492 1.2499 -0.3243 C 0 0 0 0 0 0 0.9930 2.5393 -0.2048 C 0 0 0 0 0 0 -0.3936 2.6889 -0.0170 C 0 0 0 0 0 0 -1.2183 1.5520 0.0595 C 0 0 0 0 0 0 -1.2284 4.5256 0.0922 Br 0 0 0 0 0 0 -1.5637 -2.9900 -6.5969 H 0 0 0 0 0 0 -2.7607 -4.1421 -6.0175 H 0 0 0 0 0 0 -3.0643 -2.4161 -5.8790 H 0 0 0 0 0 0 -3.5798 0.5688 -0.8384 H 0 0 0 0 0 0 -3.5925 1.5221 -3.5501 H 0 0 0 0 0 0 -5.1870 1.0461 -2.9824 H 0 0 0 0 0 0 -4.9354 2.5477 -0.9928 H 0 0 0 0 0 0 -3.3197 2.9756 -1.5036 H 0 0 0 0 0 0 -4.2334 4.0720 -3.5652 H 0 0 0 0 0 0 -5.8594 3.6262 -3.0843 H 0 0 0 0 0 0 -7.0610 5.1014 -1.3267 H 0 0 0 0 0 0 -6.2970 7.4596 -0.0627 H 0 0 0 0 0 0 -2.9248 5.7981 -2.0422 H 0 0 0 0 0 0 -1.0979 -1.7930 0.4119 H 0 0 0 0 0 0 -2.4987 -0.7584 0.4633 H 0 0 0 0 0 0 1.1593 -0.8706 -0.3710 H 0 0 0 0 0 0 2.6167 1.1347 -0.4541 H 0 0 0 0 0 0 1.6310 3.4105 -0.2526 H 0 0 0 0 0 0 -2.2743 1.6876 0.2278 H 0 0 0 0 0 0 -2.9051 -1.2725 -3.4496 N 0 3 0 0 0 0 -3.5274 -1.0000 -4.1983 H 0 0 0 0 0 0 -4.3883 6.9291 -0.9245 N 0 3 0 0 0 0 -3.8229 7.7045 -0.5883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 50 1 0 0 0 20 41 1 0 0 0 20 50 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03857918 > 50.2281 > 6.84176e-05 > 1 $$$$ ZINC03857918 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.4344 -1.8591 -5.9143 C 0 0 0 0 0 0 -1.6375 -2.0828 -4.7073 N 0 0 0 0 0 0 -2.1373 -1.6524 -3.4497 C 0 0 0 0 0 0 -1.3869 -1.8703 -2.3433 C 0 0 0 0 0 0 -0.0829 -2.5305 -2.3994 C 0 0 0 0 0 0 0.6094 -2.7340 -1.4056 O 0 0 0 0 0 0 0.2841 -2.8866 -3.6443 N 0 0 0 0 0 0 1.1750 -3.3449 -3.7400 H 0 0 0 0 0 0 -0.4152 -2.6966 -4.7940 C 0 0 0 0 0 0 0.0632 -3.0655 -5.8637 O 0 0 0 0 0 0 -2.0671 -1.3236 -1.2579 N 0 0 0 0 0 0 -3.2117 -0.8448 -1.8055 C 0 0 0 0 0 0 -3.3053 -0.9687 -3.1285 N 0 0 0 0 0 0 -4.1693 -0.1986 -1.0380 N 0 0 0 0 0 0 -5.1996 0.7426 -1.4339 C 0 0 0 0 0 0 -4.5894 2.1435 -1.5850 C 0 0 0 0 0 0 -5.5266 3.1842 -2.2081 C 0 0 0 0 0 0 -4.8502 4.4819 -2.3171 N 0 0 0 0 0 0 -5.0193 5.5820 -1.5136 C 0 0 0 0 0 0 -4.1452 6.5379 -1.9675 C 0 0 0 0 0 0 -3.9149 4.7325 -3.2454 C 0 0 0 0 0 0 -1.5986 -1.2100 0.1203 C 0 0 0 0 0 0 -0.7194 0.0255 0.2720 C 0 0 0 0 0 0 0.6378 -0.0926 0.6395 C 0 0 0 0 0 0 1.4488 1.0577 0.7325 C 0 0 0 0 0 0 0.9128 2.3305 0.4472 C 0 0 0 0 0 0 -0.4395 2.4520 0.0768 C 0 0 0 0 0 0 -1.2489 1.3061 0.0076 C 0 0 0 0 0 0 -1.2372 4.2495 -0.3946 Br 0 0 0 0 0 0 -1.9221 -1.1679 -6.5843 H 0 0 0 0 0 0 -2.5873 -2.7970 -6.4506 H 0 0 0 0 0 0 -3.4185 -1.4460 -5.6934 H 0 0 0 0 0 0 -4.0831 -0.3355 -0.0413 H 0 0 0 0 0 0 -5.6282 0.4070 -2.3804 H 0 0 0 0 0 0 -6.0054 0.7410 -0.6985 H 0 0 0 0 0 0 -4.2621 2.4994 -0.6070 H 0 0 0 0 0 0 -3.6924 2.0664 -2.2022 H 0 0 0 0 0 0 -5.8469 2.8755 -3.2049 H 0 0 0 0 0 0 -6.4257 3.3100 -1.6028 H 0 0 0 0 0 0 -5.7220 5.6031 -0.6887 H 0 0 0 0 0 0 -3.9486 7.5433 -1.6132 H 0 0 0 0 0 0 -3.5653 4.0466 -4.0016 H 0 0 0 0 0 0 -1.0610 -2.1157 0.4020 H 0 0 0 0 0 0 -2.4499 -1.1421 0.7971 H 0 0 0 0 0 0 1.0679 -1.0661 0.8359 H 0 0 0 0 0 0 2.4887 0.9600 1.0110 H 0 0 0 0 0 0 1.5401 3.2081 0.5053 H 0 0 0 0 0 0 -2.2783 1.4200 -0.2777 H 0 0 0 0 0 0 -3.4809 5.9818 -3.0311 N 0 3 0 0 0 0 -2.7507 6.4420 -3.5663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 49 1 0 0 0 21 42 1 0 0 0 21 49 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03857918 > -10.8255 > 6.45345e-05 > 1 $$$$ ZINC03858153 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 6.5158 -2.4734 -0.1891 C 0 0 0 0 0 0 7.5198 -1.3689 0.0850 C 0 0 0 0 0 0 7.4191 -0.0536 -0.2131 C 0 0 0 0 0 0 8.5355 0.8677 0.0721 C 0 0 0 0 0 0 8.2902 2.1321 0.6558 C 0 0 0 0 0 0 9.3541 3.0115 0.9368 C 0 0 0 0 0 0 10.6771 2.6344 0.6393 C 0 0 0 0 0 0 10.9339 1.3762 0.0632 C 0 0 0 0 0 0 9.8686 0.4978 -0.2160 C 0 0 0 0 0 0 6.3378 0.5737 -0.8183 N 0 0 0 0 0 0 5.0458 0.0698 -0.7909 N 0 0 0 0 0 0 3.9991 0.8827 -0.9605 C 0 0 0 0 0 0 4.1361 2.0915 -1.1560 O 0 0 0 0 0 0 2.6152 0.2440 -0.8972 C 0 0 0 0 0 0 1.4788 1.2497 -1.1743 C 0 0 0 0 0 0 0.0915 0.6130 -1.1289 C 0 0 0 0 0 0 -0.0279 -0.5835 -0.8725 O 0 0 0 0 0 0 -0.9317 1.4503 -1.3682 N 0 0 0 0 0 0 -2.3302 1.1880 -1.3951 C 0 0 0 0 0 0 -2.8643 -0.1055 -1.6156 C 0 0 0 0 0 0 -4.2566 -0.3073 -1.6556 C 0 0 0 0 0 0 -5.1307 0.7797 -1.4851 C 0 0 0 0 0 0 -4.6117 2.0703 -1.2783 C 0 0 0 0 0 0 -3.2171 2.2828 -1.2357 C 0 0 0 0 0 0 -2.6929 3.6914 -1.0091 C 0 0 0 0 0 0 -7.2471 0.4742 -1.5471 I 0 0 0 0 0 0 7.0404 -3.4249 -0.2780 H 0 0 0 0 0 0 5.8029 -2.5565 0.6315 H 0 0 0 0 0 0 5.9825 -2.3185 -1.1262 H 0 0 0 0 0 0 8.4126 -1.7058 0.5936 H 0 0 0 0 0 0 7.2812 2.4298 0.9035 H 0 0 0 0 0 0 9.1542 3.9743 1.3842 H 0 0 0 0 0 0 11.4937 3.3086 0.8544 H 0 0 0 0 0 0 11.9483 1.0842 -0.1666 H 0 0 0 0 0 0 10.0791 -0.4614 -0.6662 H 0 0 0 0 0 0 6.3898 1.5702 -1.0058 H 0 0 0 0 0 0 4.9664 -0.9200 -0.6072 H 0 0 0 0 0 0 2.4852 -0.2023 0.0897 H 0 0 0 0 0 0 2.5758 -0.5703 -1.6221 H 0 0 0 0 0 0 1.6200 1.7038 -2.1562 H 0 0 0 0 0 0 1.5146 2.0569 -0.4414 H 0 0 0 0 0 0 -0.6744 2.4157 -1.4912 H 0 0 0 0 0 0 -2.2242 -0.9618 -1.7656 H 0 0 0 0 0 0 -4.6537 -1.2979 -1.8205 H 0 0 0 0 0 0 -5.2966 2.8959 -1.1525 H 0 0 0 0 0 0 -2.1232 4.0314 -1.8742 H 0 0 0 0 0 0 -3.5079 4.3980 -0.8486 H 0 0 0 0 0 0 -2.0497 3.7234 -0.1291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03858153 > -23.2302 > 0.000122468 > 1 $$$$ ZINC03858524 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 10.5760 8.7125 0.6885 C 0 0 0 0 0 0 9.5723 7.7119 0.7786 O 0 0 0 0 0 0 8.4874 7.8006 -0.0652 C 0 0 0 0 0 0 8.3079 8.8232 -1.0310 C 0 0 0 0 0 0 7.1632 8.8349 -1.8530 C 0 0 0 0 0 0 6.1851 7.8310 -1.7226 C 0 0 0 0 0 0 6.3615 6.8171 -0.7690 C 0 0 0 0 0 0 7.5019 6.8004 0.0571 C 0 0 0 0 0 0 5.3007 5.8304 -0.6684 C 0 0 0 0 0 0 4.1576 5.9351 -1.3782 C 0 0 0 0 0 0 3.9130 7.1618 -2.2495 C 0 0 0 0 0 0 2.8434 7.6088 -2.7974 N 0 0 0 0 0 0 1.5688 7.1854 -2.4905 C 0 0 0 0 0 0 0.5958 6.6054 -3.2921 C 0 0 0 0 0 0 -0.5977 6.2771 -2.5567 C 0 0 0 0 0 0 -0.5427 6.6901 -1.2500 C 0 0 0 0 0 0 0.9517 7.4838 -0.8788 S 0 0 0 0 0 0 -1.6211 6.5222 -0.2328 C 0 0 0 0 0 0 -2.9767 6.2277 -0.8939 C 0 0 0 0 0 0 -2.8325 5.1722 -2.0052 C 0 0 0 0 0 0 -1.8299 5.5925 -3.1017 C 0 0 0 0 0 0 0.7738 6.3065 -4.7547 C 0 0 0 0 0 0 0.1916 5.4084 -5.3524 O 0 0 0 0 0 0 1.5810 7.1327 -5.4045 N 0 0 0 0 0 0 5.0820 7.8429 -2.5466 O 0 0 0 0 0 0 3.1697 4.8896 -1.1150 C 0 0 0 0 0 0 2.8959 4.4700 0.0103 O 0 0 0 0 0 0 2.6895 4.3385 -2.2424 N 0 0 0 0 0 0 1.6452 3.3936 -2.4102 C 0 0 0 0 0 0 0.6781 3.0876 -1.4225 C 0 0 0 0 0 0 -0.3512 2.1680 -1.7044 C 0 0 0 0 0 0 -0.4289 1.5590 -2.9720 C 0 0 0 0 0 0 0.5262 1.8700 -3.9592 C 0 0 0 0 0 0 1.5577 2.7844 -3.6773 C 0 0 0 0 0 0 2.4765 3.0863 -4.6277 F 0 0 0 0 0 0 11.3572 8.5049 1.4198 H 0 0 0 0 0 0 11.0422 8.7220 -0.2976 H 0 0 0 0 0 0 10.1735 9.7022 0.9087 H 0 0 0 0 0 0 9.0341 9.6106 -1.1623 H 0 0 0 0 0 0 7.0355 9.6159 -2.5880 H 0 0 0 0 0 0 7.6265 6.0215 0.7953 H 0 0 0 0 0 0 5.4661 4.9944 -0.0015 H 0 0 0 0 0 0 -1.3514 5.6996 0.4305 H 0 0 0 0 0 0 -1.6941 7.4127 0.3925 H 0 0 0 0 0 0 -3.7014 5.9084 -0.1444 H 0 0 0 0 0 0 -3.3683 7.1461 -1.3334 H 0 0 0 0 0 0 -2.4794 4.2473 -1.5480 H 0 0 0 0 0 0 -3.7999 4.9405 -2.4514 H 0 0 0 0 0 0 -2.3278 6.2618 -3.8038 H 0 0 0 0 0 0 -1.5585 4.7038 -3.6720 H 0 0 0 0 0 0 2.0590 7.8344 -4.8547 H 0 0 0 0 0 0 1.7271 7.0098 -6.3912 H 0 0 0 0 0 0 3.0976 4.6492 -3.1107 H 0 0 0 0 0 0 0.6960 3.5618 -0.4525 H 0 0 0 0 0 0 -1.0881 1.9401 -0.9477 H 0 0 0 0 0 0 -1.2230 0.8597 -3.1898 H 0 0 0 0 0 0 0.4688 1.4156 -4.9368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 M END > ZINC03858524 > 25.3254 > 7.86655e-05 > 1 $$$$ ZINC03858618 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.4815 0.3042 -3.5176 C 0 0 0 0 0 0 1.6192 1.4430 -2.5246 C 0 0 0 0 0 0 2.4187 1.4713 -1.4360 C 0 0 0 0 0 0 3.2578 0.3395 -1.0127 C 0 0 0 0 0 0 2.6803 -0.9064 -0.6944 C 0 0 0 0 0 0 3.4815 -1.9809 -0.2619 C 0 0 0 0 0 0 4.8843 -1.8206 -0.1329 C 0 0 0 0 0 0 5.4562 -0.5726 -0.4522 C 0 0 0 0 0 0 4.6523 0.4991 -0.8845 C 0 0 0 0 0 0 5.7452 -2.8085 0.2932 O 0 0 0 0 0 0 5.1976 -4.0718 0.6448 C 0 0 0 0 0 0 6.3750 -4.9329 1.1286 C 0 0 0 0 0 0 8.5726 -4.7899 2.2567 C 0 0 0 0 0 0 9.4117 -4.0092 3.2862 C 0 0 0 0 0 0 8.7308 -4.0138 4.5334 O 0 0 0 0 0 0 7.4649 -3.3715 4.4748 C 0 0 0 0 0 0 6.5623 -4.1326 3.4840 C 0 0 0 0 0 0 2.5004 2.5455 -0.5647 N 0 0 0 0 0 0 1.6998 3.6806 -0.6586 N 0 0 0 0 0 0 1.5238 4.4668 0.4099 C 0 0 0 0 0 0 2.0731 4.2375 1.4883 O 0 0 0 0 0 0 0.6824 5.6931 0.1989 C 0 0 0 0 0 0 -0.4232 5.6806 -0.6854 C 0 0 0 0 0 0 -1.2104 6.8375 -0.8557 C 0 0 0 0 0 0 -0.9074 8.0104 -0.1395 C 0 0 0 0 0 0 0.1800 8.0265 0.7531 C 0 0 0 0 0 0 0.9680 6.8709 0.9255 C 0 0 0 0 0 0 -2.0372 9.6643 -0.3875 Br 0 0 0 0 0 0 1.6133 0.6833 -4.5313 H 0 0 0 0 0 0 2.2194 -0.4821 -3.3640 H 0 0 0 0 0 0 0.4869 -0.1365 -3.4479 H 0 0 0 0 0 0 0.9961 2.2937 -2.7545 H 0 0 0 0 0 0 1.6106 -1.0347 -0.7837 H 0 0 0 0 0 0 2.9820 -2.9111 -0.0393 H 0 0 0 0 0 0 6.5234 -0.4277 -0.3704 H 0 0 0 0 0 0 5.1077 1.4490 -1.1278 H 0 0 0 0 0 0 4.4498 -3.9660 1.4322 H 0 0 0 0 0 0 4.7170 -4.5403 -0.2159 H 0 0 0 0 0 0 6.0223 -5.8918 1.5126 H 0 0 0 0 0 0 6.9941 -5.1600 0.2586 H 0 0 0 0 0 0 8.5154 -5.8395 2.5527 H 0 0 0 0 0 0 9.0727 -4.7629 1.2868 H 0 0 0 0 0 0 9.5925 -2.9849 2.9557 H 0 0 0 0 0 0 10.3877 -4.4795 3.4128 H 0 0 0 0 0 0 7.5821 -2.3266 4.1820 H 0 0 0 0 0 0 7.0195 -3.3744 5.4704 H 0 0 0 0 0 0 5.5998 -3.6241 3.4181 H 0 0 0 0 0 0 6.3650 -5.1351 3.8694 H 0 0 0 0 0 0 2.9765 2.4429 0.3265 H 0 0 0 0 0 0 1.3223 3.9003 -1.5671 H 0 0 0 0 0 0 -0.6881 4.7859 -1.2296 H 0 0 0 0 0 0 -2.0542 6.8297 -1.5304 H 0 0 0 0 0 0 0.4043 8.9263 1.3074 H 0 0 0 0 0 0 1.7968 6.8892 1.6200 H 0 0 0 0 0 0 7.2021 -4.2255 2.1440 N 0 3 0 0 0 0 7.2993 -3.2797 1.7892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03858618 > 56.4015 > 0.000107067 > 1 $$$$ ZINC03858803 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.9394 9.2269 1.7298 C 0 0 0 0 0 0 -4.6287 8.8952 3.0433 C 0 0 0 0 0 0 -4.4200 9.7290 4.1608 C 0 0 0 0 0 0 -5.0330 9.4327 5.3913 C 0 0 0 0 0 0 -5.8637 8.3040 5.5100 C 0 0 0 0 0 0 -6.0875 7.4614 4.4016 C 0 0 0 0 0 0 -5.4536 7.7498 3.1648 C 0 0 0 0 0 0 -5.6772 6.9533 2.0159 N 0 0 0 0 0 0 -5.1983 5.7174 1.8202 C 0 0 0 0 0 0 -4.6147 5.0603 2.6801 O 0 0 0 0 0 0 -5.3991 5.1251 0.4250 C 0 0 0 0 0 0 -4.1351 4.5367 -0.0388 N 0 0 0 0 0 0 -3.1528 5.2885 -0.5756 C 0 0 0 0 0 0 -3.2596 6.5118 -0.6840 O 0 0 0 0 0 0 -1.9979 4.4794 -0.9955 C 0 0 0 0 0 0 -0.8195 4.9130 -1.4977 C 0 0 0 0 0 0 -0.3857 6.2759 -1.8595 C 0 0 0 0 0 0 -1.1886 7.1253 -2.6547 C 0 0 0 0 0 0 -0.7591 8.4338 -2.9848 C 0 0 0 0 0 0 0.4992 8.8700 -2.5309 C 0 0 0 0 0 0 1.3159 8.0303 -1.7542 C 0 0 0 0 0 0 0.8753 6.7372 -1.4184 C 0 0 0 0 0 0 2.0661 5.5511 -0.2935 Br 0 0 0 0 0 0 0.9105 10.1255 -2.8590 O 0 0 0 0 0 0 -1.4903 9.3307 -3.7354 O 0 0 0 0 0 0 -2.8304 8.9869 -4.0580 C 0 0 0 0 0 0 -2.3540 2.7838 -0.6810 S 0 0 0 0 0 0 -3.9112 3.2238 -0.0659 C 0 0 0 0 0 0 -4.7241 2.3670 0.2771 O 0 0 0 0 0 0 -7.0109 6.2659 4.5664 C 0 0 0 0 0 0 -4.6731 9.4146 0.9464 H 0 0 0 0 0 0 -3.3100 10.1122 1.8210 H 0 0 0 0 0 0 -3.3032 8.3980 1.4168 H 0 0 0 0 0 0 -3.7831 10.5981 4.0831 H 0 0 0 0 0 0 -4.8659 10.0720 6.2460 H 0 0 0 0 0 0 -6.3311 8.0889 6.4598 H 0 0 0 0 0 0 -6.0230 7.4354 1.2032 H 0 0 0 0 0 0 -5.7446 5.8866 -0.2760 H 0 0 0 0 0 0 -6.1971 4.3831 0.4826 H 0 0 0 0 0 0 -0.0857 4.1513 -1.7197 H 0 0 0 0 0 0 -2.1398 6.7556 -3.0024 H 0 0 0 0 0 0 2.2792 8.3773 -1.4115 H 0 0 0 0 0 0 0.2355 10.5439 -3.3772 H 0 0 0 0 0 0 -3.3040 9.8241 -4.5707 H 0 0 0 0 0 0 -2.8699 8.1266 -4.7273 H 0 0 0 0 0 0 -3.4162 8.7750 -3.1620 H 0 0 0 0 0 0 -6.4261 5.3499 4.6537 H 0 0 0 0 0 0 -7.6252 6.3598 5.4617 H 0 0 0 0 0 0 -7.6814 6.1685 3.7130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03858803 > -33.1892 > 9.46819e-05 > 1 $$$$ ZINC03859403 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.5244 2.7311 0.0236 C 0 0 0 0 0 0 3.1584 3.0757 0.2013 O 0 0 0 0 0 0 2.2051 2.1195 -0.0729 C 0 0 0 0 0 0 2.4975 0.8034 -0.5049 C 0 0 0 0 0 0 1.4535 -0.1047 -0.7592 C 0 0 0 0 0 0 0.1141 0.2902 -0.5835 C 0 0 0 0 0 0 -0.2055 1.5974 -0.1537 C 0 0 0 0 0 0 0.8577 2.4955 0.0958 C 0 0 0 0 0 0 -1.6117 2.0081 0.0417 C 0 0 0 0 0 0 -2.5796 1.1145 0.5528 C 0 0 0 0 0 0 -3.9114 1.5480 0.7163 C 0 0 0 0 0 0 -4.2745 2.8676 0.3683 C 0 0 0 0 0 0 -5.5303 3.5921 0.4185 C 0 0 0 0 0 0 -5.3892 4.8971 -0.0168 C 0 0 0 0 0 0 -3.7587 5.2825 -0.5281 S 0 0 0 0 0 0 -3.2037 3.6679 -0.1333 C 0 0 0 0 0 0 -1.9042 3.2841 -0.3027 N 0 0 0 0 0 0 -6.3833 5.9909 -0.1672 C 0 0 0 0 0 0 -7.5639 5.7202 -0.3788 O 0 0 0 0 0 0 -5.9098 7.2349 0.0175 N 0 0 0 0 0 0 -6.5829 8.4766 -0.0793 C 0 0 0 0 0 0 -7.8506 8.6152 -0.4867 N 0 0 0 0 0 0 -8.2494 9.9445 -0.4967 N 0 0 0 0 0 0 -7.2734 10.7718 -0.1030 C 0 0 0 0 0 0 -5.7617 9.9773 0.3165 S 0 0 0 0 0 0 -7.4157 12.5262 0.0093 S 0 0 0 0 0 0 -9.1247 12.7356 -0.5661 C 0 0 0 0 0 0 -9.5303 14.1934 -0.5795 C 0 0 0 0 0 0 -9.7984 14.8975 -1.6899 C 0 0 0 0 0 0 -6.7072 2.9687 0.8791 N 0 0 0 0 0 0 4.8173 1.9112 0.6808 H 0 0 0 0 0 0 4.7355 2.4592 -1.0115 H 0 0 0 0 0 0 5.1471 3.5904 0.2718 H 0 0 0 0 0 0 3.5125 0.4668 -0.6501 H 0 0 0 0 0 0 1.6809 -1.1067 -1.0928 H 0 0 0 0 0 0 -0.6752 -0.4163 -0.7939 H 0 0 0 0 0 0 0.6359 3.4995 0.4269 H 0 0 0 0 0 0 -2.3008 0.1087 0.8316 H 0 0 0 0 0 0 -4.6619 0.8830 1.1140 H 0 0 0 0 0 0 -4.9309 7.2847 0.2436 H 0 0 0 0 0 0 -9.2205 12.3131 -1.5675 H 0 0 0 0 0 0 -9.8033 12.1840 0.0858 H 0 0 0 0 0 0 -9.5941 14.6780 0.3845 H 0 0 0 0 0 0 -9.7397 14.4466 -2.6701 H 0 0 0 0 0 0 -10.0799 15.9390 -1.6333 H 0 0 0 0 0 0 -6.7819 1.9618 0.8966 H 0 0 0 0 0 0 -7.5865 3.4470 0.7030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03859403 > 32.6345 > 0.000118369 > 1 $$$$ ZINC03859470 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.9595 3.7157 0.1869 C 0 0 0 0 0 0 1.0413 2.2095 0.0469 C 0 0 0 0 0 0 2.2934 1.5817 -0.0862 C 0 0 0 0 0 0 2.3706 0.1811 -0.2000 C 0 0 0 0 0 0 1.2105 -0.6252 -0.1397 C 0 0 0 0 0 0 -0.0472 0.0282 -0.1065 C 0 0 0 0 0 0 -0.1312 1.4297 0.0159 C 0 0 0 0 0 0 -1.1766 -0.6940 -0.2264 N 0 0 0 0 0 0 -1.2127 -2.0076 -0.8561 C 0 0 0 0 0 0 0.1060 -2.7451 -0.5982 C 0 0 0 0 0 0 1.2438 -2.1163 -0.2038 C 0 0 0 0 0 0 2.3436 -3.0605 0.2119 C 0 0 0 0 0 0 3.4052 -2.8592 0.8988 N 0 0 0 0 0 0 3.6341 -1.7586 1.7255 C 0 0 0 0 0 0 4.8913 -1.1195 1.6646 C 0 0 0 0 0 0 5.1586 0.0055 2.4692 C 0 0 0 0 0 0 4.1763 0.4734 3.3619 C 0 0 0 0 0 0 2.9364 -0.1840 3.4692 C 0 0 0 0 0 0 2.6712 -1.3075 2.6621 C 0 0 0 0 0 0 4.4962 1.9242 4.3652 S 0 0 0 0 0 0 5.5740 2.7182 3.7572 O 0 0 0 0 0 0 3.2078 2.5528 4.6936 O 0 0 0 0 0 0 5.0755 1.2656 5.8345 N 0 0 0 0 0 0 6.2259 0.5013 5.9917 C 0 0 0 0 0 0 6.9604 0.1818 5.0625 O 0 0 0 0 0 0 6.5070 0.0379 7.4143 C 0 0 0 0 0 0 2.0656 -4.7475 -0.2939 S 0 0 0 0 0 0 0.1316 -4.5103 -0.7112 S 0 0 0 0 0 0 -2.4195 -2.7701 -0.2776 C 0 0 0 0 0 0 -1.3970 -1.8274 -2.3719 C 0 0 0 0 0 0 1.7803 4.0900 0.7998 H 0 0 0 0 0 0 1.0176 4.1899 -0.7930 H 0 0 0 0 0 0 0.0246 4.0167 0.6604 H 0 0 0 0 0 0 3.2004 2.1696 -0.1041 H 0 0 0 0 0 0 3.3398 -0.2691 -0.3406 H 0 0 0 0 0 0 -1.0962 1.9119 0.0683 H 0 0 0 0 0 0 -2.0435 -0.1771 -0.2203 H 0 0 0 0 0 0 5.6481 -1.4784 0.9818 H 0 0 0 0 0 0 6.1128 0.5100 2.4133 H 0 0 0 0 0 0 2.1906 0.1847 4.1575 H 0 0 0 0 0 0 1.7143 -1.8020 2.7476 H 0 0 0 0 0 0 4.4181 1.4179 6.5922 H 0 0 0 0 0 0 5.7125 -0.6187 7.7677 H 0 0 0 0 0 0 7.4470 -0.5136 7.4509 H 0 0 0 0 0 0 6.5881 0.8922 8.0861 H 0 0 0 0 0 0 -3.3425 -2.2017 -0.3963 H 0 0 0 0 0 0 -2.5782 -3.7286 -0.7722 H 0 0 0 0 0 0 -2.2905 -2.9638 0.7881 H 0 0 0 0 0 0 -0.5698 -1.2669 -2.8099 H 0 0 0 0 0 0 -1.4446 -2.7893 -2.8836 H 0 0 0 0 0 0 -2.3164 -1.2886 -2.6030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 28 1 0 0 0 10 11 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03859470 > -13.1817 > 0.00013244 > 1 $$$$ ZINC03859634 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.7324 -3.9519 -0.3868 C 0 0 0 0 0 0 1.2773 -3.8644 -0.2322 N 0 0 0 0 0 0 0.6675 -2.5902 -0.1695 C 0 0 0 0 0 0 -0.6754 -2.5141 -0.0319 C 0 0 0 0 0 0 -1.5220 -3.7082 0.0345 C 0 0 0 0 0 0 -2.7493 -3.6192 0.0984 O 0 0 0 0 0 0 -0.8402 -4.8910 0.0011 N 0 0 0 0 0 0 0.5273 -5.0056 -0.1299 C 0 0 0 0 0 0 1.0727 -6.1133 -0.1610 O 0 0 0 0 0 0 -1.6062 -6.1503 0.0915 C 0 0 0 0 0 0 -1.0110 -1.1575 0.0296 N 0 0 0 0 0 0 0.1824 -0.5276 -0.0963 C 0 0 0 0 0 0 1.2386 -1.3258 -0.2242 N 0 0 0 0 0 0 0.2778 0.8503 -0.0695 N 0 0 0 0 0 0 1.4283 1.7301 -0.1065 C 0 0 0 0 0 0 1.0096 3.1687 0.2329 C 0 0 2 0 0 0 0.2941 3.5189 -0.5137 H 0 0 0 0 0 0 2.1944 4.1196 0.2563 C 0 0 0 0 0 0 3.2218 3.9642 1.2141 C 0 0 0 0 0 0 4.3187 4.8477 1.2287 C 0 0 0 0 0 0 4.3946 5.8927 0.2883 C 0 0 0 0 0 0 3.3729 6.0544 -0.6667 C 0 0 0 0 0 0 2.2760 5.1707 -0.6824 C 0 0 0 0 0 0 0.3400 3.1343 1.4768 O 0 0 0 0 0 0 -2.3280 -0.5379 0.1804 C 0 0 0 0 0 0 -2.4672 0.2071 1.5055 C 0 0 0 0 0 0 -2.3845 -0.5178 2.7165 C 0 0 0 0 0 0 -2.5062 0.1415 3.9537 C 0 0 0 0 0 0 -2.7127 1.5325 3.9955 C 0 0 0 0 0 0 -2.8005 2.2616 2.7951 C 0 0 0 0 0 0 -2.6828 1.6077 1.5531 C 0 0 0 0 0 0 -2.7933 2.5584 0.1131 Cl 0 0 0 0 0 0 -2.1800 -1.8561 2.7003 F 0 0 0 0 0 0 3.1795 -4.4119 0.4953 H 0 0 0 0 0 0 2.9903 -4.5617 -1.2538 H 0 0 0 0 0 0 3.2001 -2.9770 -0.5241 H 0 0 0 0 0 0 -1.5099 -6.7157 -0.8365 H 0 0 0 0 0 0 -1.2237 -6.7737 0.9015 H 0 0 0 0 0 0 -2.6731 -6.0225 0.2797 H 0 0 0 0 0 0 -0.5598 1.3590 0.1876 H 0 0 0 0 0 0 2.1762 1.3584 0.5949 H 0 0 0 0 0 0 1.8796 1.6887 -1.0988 H 0 0 0 0 0 0 3.1780 3.1655 1.9396 H 0 0 0 0 0 0 5.1031 4.7242 1.9616 H 0 0 0 0 0 0 5.2358 6.5709 0.3001 H 0 0 0 0 0 0 3.4298 6.8577 -1.3871 H 0 0 0 0 0 0 1.4963 5.3066 -1.4181 H 0 0 0 0 0 0 0.9611 2.8422 2.1257 H 0 0 0 0 0 0 -2.4879 0.1072 -0.6812 H 0 0 0 0 0 0 -3.1213 -1.2771 0.1281 H 0 0 0 0 0 0 -2.4381 -0.4263 4.8703 H 0 0 0 0 0 0 -2.8021 2.0397 4.9451 H 0 0 0 0 0 0 -2.9520 3.3313 2.8232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC03859634 > 16_S_24_15_18_17 > -24.2401 > 7.93245e-05 > 1 > 16_S_24_15_18_17 $$$$ ZINC03859634 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.6832 -3.8345 -0.6745 C 0 0 0 0 0 0 1.2436 -3.7625 -0.3934 N 0 0 0 0 0 0 0.5881 -2.5124 -0.3262 C 0 0 0 0 0 0 -0.7318 -2.4287 -0.0758 C 0 0 0 0 0 0 -1.5301 -3.6773 0.1195 C 0 0 0 0 0 0 -2.7469 -3.6151 0.2852 O 0 0 0 0 0 0 -0.8089 -4.8359 0.0785 N 0 0 0 0 0 0 0.5421 -4.9164 -0.1696 C 0 0 0 0 0 0 1.1271 -5.9976 -0.2001 O 0 0 0 0 0 0 -1.5192 -6.1130 0.2946 C 0 0 0 0 0 0 -1.0784 -1.0972 -0.0343 N 0 0 0 0 0 0 0.0414 -0.3877 -0.2818 C 0 0 0 0 0 0 0.1275 0.9383 -0.3231 N 0 0 0 0 0 0 1.3427 1.7342 -0.2558 C 0 0 0 0 0 0 0.9804 3.2123 -0.0410 C 0 0 2 0 0 0 0.4556 3.5993 -0.9173 H 0 0 0 0 0 0 2.2189 4.0552 0.1991 C 0 0 0 0 0 0 2.8221 4.0974 1.4760 C 0 0 0 0 0 0 3.9753 4.8769 1.6908 C 0 0 0 0 0 0 4.5320 5.6174 0.6308 C 0 0 0 0 0 0 3.9354 5.5789 -0.6438 C 0 0 0 0 0 0 2.7820 4.7997 -0.8597 C 0 0 0 0 0 0 0.0830 3.2492 1.0505 O 0 0 0 0 0 0 -2.3906 -0.4789 0.2519 C 0 0 0 0 0 0 -2.4332 0.1902 1.6259 C 0 0 0 0 0 0 -2.1076 -0.5590 2.7823 C 0 0 0 0 0 0 -2.1633 0.0319 4.0581 C 0 0 0 0 0 0 -2.5439 1.3788 4.1961 C 0 0 0 0 0 0 -2.8656 2.1342 3.0537 C 0 0 0 0 0 0 -2.8131 1.5492 1.7734 C 0 0 0 0 0 0 -3.2067 2.5337 0.4081 Cl 0 0 0 0 0 0 -1.7165 -1.8525 2.6725 F 0 0 0 0 0 0 3.2178 -4.2575 0.1787 H 0 0 0 0 0 0 2.8761 -4.4811 -1.5336 H 0 0 0 0 0 0 3.1300 -2.8659 -0.8949 H 0 0 0 0 0 0 -1.4925 -6.7203 -0.6119 H 0 0 0 0 0 0 -1.0449 -6.6897 1.0912 H 0 0 0 0 0 0 -2.5684 -6.0104 0.5771 H 0 0 0 0 0 0 -0.6496 1.5113 0.0074 H 0 0 0 0 0 0 1.9573 1.3850 0.5759 H 0 0 0 0 0 0 1.9290 1.6221 -1.1691 H 0 0 0 0 0 0 2.4006 3.5344 2.2970 H 0 0 0 0 0 0 4.4321 4.9116 2.6699 H 0 0 0 0 0 0 5.4148 6.2191 0.7966 H 0 0 0 0 0 0 4.3625 6.1524 -1.4547 H 0 0 0 0 0 0 2.3332 4.7833 -1.8427 H 0 0 0 0 0 0 -0.0943 4.1615 1.2397 H 0 0 0 0 0 0 -2.6049 0.2121 -0.5619 H 0 0 0 0 0 0 -3.1783 -1.2279 0.2088 H 0 0 0 0 0 0 -1.9142 -0.5515 4.9331 H 0 0 0 0 0 0 -2.5892 1.8326 5.1760 H 0 0 0 0 0 0 -3.1562 3.1700 3.1590 H 0 0 0 0 0 0 1.0668 -1.2369 -0.4654 N 0 3 0 0 0 0 2.0183 -0.9546 -0.6572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03859634 > 15_S_23_14_17_16 > 2.04503 > 7.33023e-05 > 1 > 15_S_23_14_17_16 $$$$ ZINC03859945 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.8632 0.7609 1.1091 C 0 0 0 0 0 0 3.8153 1.7843 1.0518 N 0 0 0 0 0 0 2.5229 1.4221 0.6071 C 0 0 0 0 0 0 1.5571 2.3665 0.5579 C 0 0 0 0 0 0 1.8013 3.7496 0.9782 C 0 0 0 0 0 0 0.8938 4.5828 0.9906 O 0 0 0 0 0 0 3.0866 4.0124 1.3566 N 0 0 0 0 0 0 4.0970 3.0762 1.4067 C 0 0 0 0 0 0 5.2356 3.3879 1.7699 O 0 0 0 0 0 0 3.4354 5.3881 1.7646 C 0 0 0 0 0 0 0.3998 1.7576 0.0558 N 0 0 0 0 0 0 0.7713 0.4618 -0.1074 C 0 0 0 0 0 0 2.0382 0.1904 0.1936 N 0 0 0 0 0 0 -0.1071 -0.5024 -0.5648 N 0 0 0 0 0 0 0.0935 -1.8974 -0.9034 C 0 0 0 0 0 0 -0.5817 -2.2143 -2.2447 C 0 0 1 0 0 0 -0.1569 -1.5685 -3.0158 H 0 0 0 0 0 0 -0.3894 -3.6635 -2.6579 C 0 0 0 0 0 0 -0.9421 -4.7104 -1.8860 C 0 0 0 0 0 0 -0.7596 -6.0520 -2.2749 C 0 0 0 0 0 0 -0.0253 -6.3552 -3.4373 C 0 0 0 0 0 0 0.5267 -5.3164 -4.2109 C 0 0 0 0 0 0 0.3449 -3.9747 -3.8225 C 0 0 0 0 0 0 -1.9503 -1.8874 -2.1213 O 0 0 0 0 0 0 -0.9132 2.3619 -0.1967 C 0 0 0 0 0 0 -1.4312 2.1267 -1.6178 C 0 0 0 0 0 0 -0.7558 2.6953 -2.7289 C 0 0 0 0 0 0 -1.2267 2.4732 -4.0371 C 0 0 0 0 0 0 -2.3753 1.6931 -4.2567 C 0 0 0 0 0 0 -3.0610 1.1402 -3.1612 C 0 0 0 0 0 0 -2.6005 1.3560 -1.8483 C 0 0 0 0 0 0 -3.4910 0.6438 -0.5482 Cl 0 0 0 0 0 0 0.6516 3.6788 -2.5291 Cl 0 0 0 0 0 0 5.6667 1.0025 0.4122 H 0 0 0 0 0 0 5.2902 0.7050 2.1113 H 0 0 0 0 0 0 4.4950 -0.2333 0.8561 H 0 0 0 0 0 0 3.7124 5.4078 2.8196 H 0 0 0 0 0 0 4.2888 5.7531 1.1904 H 0 0 0 0 0 0 2.6383 6.1202 1.6286 H 0 0 0 0 0 0 -1.0301 -0.1938 -0.8465 H 0 0 0 0 0 0 1.1632 -2.1042 -0.9674 H 0 0 0 0 0 0 -0.3012 -2.5197 -0.1002 H 0 0 0 0 0 0 -1.5037 -4.4935 -0.9895 H 0 0 0 0 0 0 -1.1819 -6.8499 -1.6812 H 0 0 0 0 0 0 0.1148 -7.3842 -3.7356 H 0 0 0 0 0 0 1.0897 -5.5488 -5.1034 H 0 0 0 0 0 0 0.7718 -3.1856 -4.4247 H 0 0 0 0 0 0 -2.3531 -2.5412 -1.5710 H 0 0 0 0 0 0 -1.5942 1.9944 0.5678 H 0 0 0 0 0 0 -0.8844 3.4375 -0.0550 H 0 0 0 0 0 0 -0.7014 2.9066 -4.8761 H 0 0 0 0 0 0 -2.7313 1.5204 -5.2620 H 0 0 0 0 0 0 -3.9420 0.5364 -3.3261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC03859945 > 16_R_24_15_18_17 > -23.0854 > 5.66148e-05 > 1 > 16_R_24_15_18_17 $$$$ ZINC03859945 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.9040 0.8183 0.6565 C 0 0 0 0 0 0 3.7653 1.7311 0.8223 N 0 0 0 0 0 0 2.5014 1.4064 0.2802 C 0 0 0 0 0 0 1.4457 2.2294 0.4232 C 0 0 0 0 0 0 1.5981 3.4947 1.2062 C 0 0 0 0 0 0 0.6227 4.2121 1.4182 O 0 0 0 0 0 0 2.8627 3.7511 1.6519 N 0 0 0 0 0 0 3.9425 2.9152 1.4853 C 0 0 0 0 0 0 5.0542 3.2052 1.9233 O 0 0 0 0 0 0 3.1038 5.0051 2.3945 C 0 0 0 0 0 0 0.3721 1.6753 -0.2409 N 0 0 0 0 0 0 0.7801 0.4784 -0.7145 C 0 0 0 0 0 0 0.0257 -0.4078 -1.3567 N 0 0 0 0 0 0 0.3806 -1.7847 -1.6684 C 0 0 0 0 0 0 -0.8872 -2.6002 -1.9643 C 0 0 1 0 0 0 -1.3941 -2.2018 -2.8461 H 0 0 0 0 0 0 -0.5580 -4.0614 -2.2083 C 0 0 0 0 0 0 -0.3694 -4.9481 -1.1244 C 0 0 0 0 0 0 -0.0570 -6.3011 -1.3602 C 0 0 0 0 0 0 0.0700 -6.7749 -2.6797 C 0 0 0 0 0 0 -0.1158 -5.8959 -3.7637 C 0 0 0 0 0 0 -0.4286 -4.5427 -3.5290 C 0 0 0 0 0 0 -1.7367 -2.4166 -0.8512 O 0 0 0 0 0 0 -0.9939 2.2198 -0.4335 C 0 0 0 0 0 0 -1.3514 2.4518 -1.9071 C 0 0 0 0 0 0 -0.6751 3.4420 -2.6687 C 0 0 0 0 0 0 -1.0226 3.6695 -4.0141 C 0 0 0 0 0 0 -2.0455 2.9211 -4.6211 C 0 0 0 0 0 0 -2.7224 1.9387 -3.8786 C 0 0 0 0 0 0 -2.3838 1.7027 -2.5325 C 0 0 0 0 0 0 -3.2502 0.4685 -1.6898 Cl 0 0 0 0 0 0 0.6006 4.3927 -1.9940 Cl 0 0 0 0 0 0 5.6920 1.2940 0.0688 H 0 0 0 0 0 0 5.3327 0.5578 1.6268 H 0 0 0 0 0 0 4.6422 -0.1148 0.1595 H 0 0 0 0 0 0 3.3593 4.7875 3.4330 H 0 0 0 0 0 0 3.9376 5.5600 1.9597 H 0 0 0 0 0 0 2.2581 5.6948 2.4120 H 0 0 0 0 0 0 -0.9896 -0.3175 -1.3311 H 0 0 0 0 0 0 1.0506 -1.8142 -2.5293 H 0 0 0 0 0 0 0.9093 -2.2324 -0.8252 H 0 0 0 0 0 0 -0.4673 -4.5955 -0.1073 H 0 0 0 0 0 0 0.0811 -6.9787 -0.5294 H 0 0 0 0 0 0 0.3056 -7.8143 -2.8608 H 0 0 0 0 0 0 -0.0220 -6.2636 -4.7760 H 0 0 0 0 0 0 -0.5718 -3.8808 -4.3713 H 0 0 0 0 0 0 -2.5089 -2.9496 -0.9880 H 0 0 0 0 0 0 -1.6867 1.5470 0.0698 H 0 0 0 0 0 0 -1.0974 3.1705 0.0841 H 0 0 0 0 0 0 -0.5040 4.4281 -4.5836 H 0 0 0 0 0 0 -2.3133 3.1031 -5.6525 H 0 0 0 0 0 0 -3.5119 1.3646 -4.3434 H 0 0 0 0 0 0 2.0836 0.3153 -0.4319 N 0 3 0 0 0 0 2.6312 -0.4914 -0.6987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03859945 > 15_R_23_14_17_16 > 4.33735 > 6.07553e-05 > 1 > 15_R_23_14_17_16 $$$$ ZINC03859946 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.5745 -3.2834 3.9835 C 0 0 0 0 0 0 2.5378 -2.6968 4.8376 N 0 0 0 0 0 0 1.6837 -1.7051 4.3016 C 0 0 0 0 0 0 0.7286 -1.1673 5.0929 C 0 0 0 0 0 0 0.5693 -1.5554 6.4936 C 0 0 0 0 0 0 -0.2701 -1.0117 7.2097 O 0 0 0 0 0 0 1.4187 -2.5381 6.9141 N 0 0 0 0 0 0 2.3944 -3.1189 6.1323 C 0 0 0 0 0 0 3.1310 -4.0005 6.5854 O 0 0 0 0 0 0 1.3124 -3.0148 8.3075 C 0 0 0 0 0 0 0.0188 -0.2390 4.3244 N 0 0 0 0 0 0 0.6525 -0.2756 3.1245 C 0 0 0 0 0 0 1.6593 -1.1403 3.0348 N 0 0 0 0 0 0 0.2561 0.5259 2.0720 N 0 0 0 0 0 0 0.6724 0.6021 0.6887 C 0 0 0 0 0 0 -0.5315 1.0179 -0.1689 C 0 0 2 0 0 0 -1.2949 0.2401 -0.0981 H 0 0 0 0 0 0 -0.1675 1.2161 -1.6302 C 0 0 0 0 0 0 0.7559 2.2158 -2.0109 C 0 0 0 0 0 0 1.0879 2.3959 -3.3680 C 0 0 0 0 0 0 0.4979 1.5801 -4.3521 C 0 0 0 0 0 0 -0.4245 0.5840 -3.9790 C 0 0 0 0 0 0 -0.7565 0.4029 -2.6222 C 0 0 0 0 0 0 -1.0742 2.1950 0.4005 O 0 0 0 0 0 0 -1.1082 0.6156 4.7178 C 0 0 0 0 0 0 -2.3708 -0.1330 5.1687 C 0 0 0 0 0 0 -2.9784 -1.1235 4.3494 C 0 0 0 0 0 0 -4.1212 -1.8154 4.7947 C 0 0 0 0 0 0 -4.6929 -1.5210 6.0435 C 0 0 0 0 0 0 -4.1303 -0.5113 6.8415 C 0 0 0 0 0 0 -2.9880 0.1891 6.4091 C 0 0 0 0 0 0 -2.4020 1.4587 7.4282 Cl 0 0 0 0 0 0 -2.3921 -1.5047 2.7695 Cl 0 0 0 0 0 0 4.5602 -3.1467 4.4300 H 0 0 0 0 0 0 3.4043 -4.3538 3.8606 H 0 0 0 0 0 0 3.6018 -2.8385 2.9887 H 0 0 0 0 0 0 1.1671 -4.0962 8.3311 H 0 0 0 0 0 0 2.2310 -2.7915 8.8521 H 0 0 0 0 0 0 0.4903 -2.5795 8.8773 H 0 0 0 0 0 0 -0.5685 1.1006 2.2007 H 0 0 0 0 0 0 1.0574 -0.3662 0.3646 H 0 0 0 0 0 0 1.4910 1.3171 0.6065 H 0 0 0 0 0 0 1.2203 2.8458 -1.2667 H 0 0 0 0 0 0 1.7966 3.1594 -3.6553 H 0 0 0 0 0 0 0.7524 1.7182 -5.3932 H 0 0 0 0 0 0 -0.8786 -0.0414 -4.7342 H 0 0 0 0 0 0 -1.4677 -0.3631 -2.3476 H 0 0 0 0 0 0 -0.5301 2.9170 0.1251 H 0 0 0 0 0 0 -0.7309 1.2851 5.4873 H 0 0 0 0 0 0 -1.3951 1.2624 3.8902 H 0 0 0 0 0 0 -4.5674 -2.5719 4.1651 H 0 0 0 0 0 0 -5.5706 -2.0536 6.3797 H 0 0 0 0 0 0 -4.5797 -0.2634 7.7925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC03859946 > 16_S_24_15_18_17 > -20.6587 > 0.000104517 > 1 > 16_S_24_15_18_17 $$$$ ZINC03859946 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.3487 -3.4103 3.7970 C 0 0 0 0 0 0 2.3914 -2.7367 4.6841 N 0 0 0 0 0 0 1.4529 -1.8184 4.1616 C 0 0 0 0 0 0 0.5664 -1.1930 4.9589 C 0 0 0 0 0 0 0.5924 -1.4461 6.4309 C 0 0 0 0 0 0 -0.1704 -0.8368 7.1750 O 0 0 0 0 0 0 1.5085 -2.3698 6.8446 N 0 0 0 0 0 0 2.4013 -3.0184 6.0232 C 0 0 0 0 0 0 3.2044 -3.8375 6.4658 O 0 0 0 0 0 0 1.5745 -2.6984 8.2834 C 0 0 0 0 0 0 -0.2291 -0.3870 4.1746 N 0 0 0 0 0 0 0.2263 -0.5027 2.9068 C 0 0 0 0 0 0 -0.2461 0.1344 1.8401 N 0 0 0 0 0 0 0.3217 0.2117 0.5050 C 0 0 0 0 0 0 -0.6372 0.9989 -0.4050 C 0 0 2 0 0 0 -1.5373 0.4090 -0.5914 H 0 0 0 0 0 0 0.0104 1.3327 -1.7356 C 0 0 0 0 0 0 0.9062 2.4197 -1.8436 C 0 0 0 0 0 0 1.5089 2.7224 -3.0801 C 0 0 0 0 0 0 1.2200 1.9402 -4.2144 C 0 0 0 0 0 0 0.3281 0.8557 -4.1126 C 0 0 0 0 0 0 -0.2752 0.5520 -2.8764 C 0 0 0 0 0 0 -1.0283 2.1547 0.3136 O 0 0 0 0 0 0 -1.3629 0.4866 4.5688 C 0 0 0 0 0 0 -2.5027 -0.2238 5.3127 C 0 0 0 0 0 0 -3.1289 -1.3845 4.7797 C 0 0 0 0 0 0 -4.1767 -2.0147 5.4781 C 0 0 0 0 0 0 -4.6290 -1.4982 6.7038 C 0 0 0 0 0 0 -4.0374 -0.3370 7.2282 C 0 0 0 0 0 0 -2.9900 0.3043 6.5403 C 0 0 0 0 0 0 -2.3380 1.7452 7.2397 Cl 0 0 0 0 0 0 -2.6546 -2.0743 3.2665 Cl 0 0 0 0 0 0 4.3737 -3.2210 4.1234 H 0 0 0 0 0 0 3.1940 -4.4913 3.8182 H 0 0 0 0 0 0 3.2762 -3.0903 2.7585 H 0 0 0 0 0 0 1.4639 -3.7733 8.4395 H 0 0 0 0 0 0 2.5411 -2.4040 8.6962 H 0 0 0 0 0 0 0.8101 -2.2198 8.8981 H 0 0 0 0 0 0 -0.9489 0.8698 1.9223 H 0 0 0 0 0 0 0.5028 -0.7809 0.0903 H 0 0 0 0 0 0 1.2822 0.7272 0.5614 H 0 0 0 0 0 0 1.1329 3.0277 -0.9789 H 0 0 0 0 0 0 2.1906 3.5575 -3.1613 H 0 0 0 0 0 0 1.6795 2.1752 -5.1644 H 0 0 0 0 0 0 0.1046 0.2599 -4.9866 H 0 0 0 0 0 0 -0.9610 -0.2811 -2.8152 H 0 0 0 0 0 0 -1.5103 2.7099 -0.2863 H 0 0 0 0 0 0 -0.9300 1.3014 5.1458 H 0 0 0 0 0 0 -1.7996 0.9530 3.6859 H 0 0 0 0 0 0 -4.6452 -2.8974 5.0658 H 0 0 0 0 0 0 -5.4368 -1.9822 7.2346 H 0 0 0 0 0 0 -4.3930 0.0721 8.1637 H 0 0 0 0 0 0 1.2390 -1.3847 2.8818 N 0 3 0 0 0 0 1.7373 -1.6614 2.0471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03859946 > 15_S_23_14_17_16 > 5.92654 > 6.74737e-05 > 1 > 15_S_23_14_17_16 $$$$ ZINC03859950 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.8678 5.1703 -0.1977 C 0 0 0 0 0 0 -0.6355 3.7232 -0.2176 N 0 0 0 0 0 0 0.6907 3.2377 -0.1429 C 0 0 0 0 0 0 0.9001 1.9024 -0.1626 C 0 0 0 0 0 0 -0.2007 0.9421 -0.2490 C 0 0 0 0 0 0 0.0159 -0.2710 -0.2526 O 0 0 0 0 0 0 -1.4428 1.5032 -0.3242 N 0 0 0 0 0 0 -1.6937 2.8590 -0.3111 C 0 0 0 0 0 0 -2.8478 3.2922 -0.3813 O 0 0 0 0 0 0 -2.6162 0.6123 -0.4234 C 0 0 0 0 0 0 2.2812 1.6936 -0.0855 N 0 0 0 0 0 0 2.7881 2.9484 -0.0028 C 0 0 0 0 0 0 1.8892 3.9288 -0.0390 N 0 0 0 0 0 0 4.1435 3.1808 0.1248 N 0 0 0 0 0 0 4.8865 4.4157 0.2768 C 0 0 0 0 0 0 6.3835 4.1200 0.4501 C 0 0 1 0 0 0 6.7513 3.6110 -0.4428 H 0 0 0 0 0 0 7.1997 5.3843 0.6603 C 0 0 0 0 0 0 6.9875 6.1960 1.7974 C 0 0 0 0 0 0 7.7467 7.3676 1.9854 C 0 0 0 0 0 0 8.7236 7.7337 1.0400 C 0 0 0 0 0 0 8.9417 6.9275 -0.0934 C 0 0 0 0 0 0 8.1824 5.7562 -0.2824 C 0 0 0 0 0 0 6.5166 3.2244 1.5345 O 0 0 0 0 0 0 3.0207 0.4318 -0.0941 C 0 0 0 0 0 0 3.5335 0.0882 -1.4916 C 0 0 0 0 0 0 2.6102 -0.3137 -2.4832 C 0 0 0 0 0 0 3.0442 -0.6314 -3.7842 C 0 0 0 0 0 0 4.4103 -0.5551 -4.1071 C 0 0 0 0 0 0 5.3399 -0.1660 -3.1264 C 0 0 0 0 0 0 4.9109 0.1521 -1.8230 C 0 0 0 0 0 0 6.1047 0.6092 -0.6622 Cl 0 0 0 0 0 0 4.9445 -0.9424 -5.7003 Cl 0 0 0 0 0 0 -1.3744 5.4873 -1.1102 H 0 0 0 0 0 0 -1.4969 5.4437 0.6505 H 0 0 0 0 0 0 0.0556 5.7441 -0.1193 H 0 0 0 0 0 0 -3.2847 0.7723 0.4241 H 0 0 0 0 0 0 -3.1787 0.8264 -1.3337 H 0 0 0 0 0 0 -2.3819 -0.4528 -0.4430 H 0 0 0 0 0 0 4.7521 2.3775 0.2410 H 0 0 0 0 0 0 4.7221 5.0426 -0.6008 H 0 0 0 0 0 0 4.4870 4.9610 1.1324 H 0 0 0 0 0 0 6.2398 5.9291 2.5295 H 0 0 0 0 0 0 7.5801 7.9865 2.8554 H 0 0 0 0 0 0 9.3066 8.6318 1.1847 H 0 0 0 0 0 0 9.6933 7.2067 -0.8177 H 0 0 0 0 0 0 8.3613 5.1432 -1.1541 H 0 0 0 0 0 0 6.2812 3.6904 2.3214 H 0 0 0 0 0 0 3.8268 0.4974 0.6349 H 0 0 0 0 0 0 2.3922 -0.3782 0.2701 H 0 0 0 0 0 0 1.5583 -0.3860 -2.2541 H 0 0 0 0 0 0 2.3298 -0.9362 -4.5354 H 0 0 0 0 0 0 6.3895 -0.1140 -3.3749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC03859950 > 16_R_24_15_18_17 > -23.5631 > 5.52541e-05 > 1 > 16_R_24_15_18_17 $$$$ ZINC03859950 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.7181 5.2750 -0.4704 C 0 0 0 0 0 0 -0.5107 3.8245 -0.3678 N 0 0 0 0 0 0 0.7961 3.2890 -0.3125 C 0 0 0 0 0 0 1.0049 1.9621 -0.2197 C 0 0 0 0 0 0 -0.1630 1.0328 -0.1623 C 0 0 0 0 0 0 0.0208 -0.1787 -0.0639 O 0 0 0 0 0 0 -1.3866 1.6342 -0.2285 N 0 0 0 0 0 0 -1.5953 2.9907 -0.3293 C 0 0 0 0 0 0 -2.7284 3.4641 -0.3847 O 0 0 0 0 0 0 -2.5922 0.7816 -0.1870 C 0 0 0 0 0 0 2.3631 1.7368 -0.1906 N 0 0 0 0 0 0 2.9616 2.9461 -0.2490 C 0 0 0 0 0 0 4.2692 3.1750 -0.2256 N 0 0 0 0 0 0 4.9320 4.4414 0.0444 C 0 0 0 0 0 0 6.4178 4.1932 0.3497 C 0 0 1 0 0 0 6.9191 3.7893 -0.5329 H 0 0 0 0 0 0 7.1171 5.4741 0.7651 C 0 0 0 0 0 0 7.0187 5.9495 2.0920 C 0 0 0 0 0 0 7.6651 7.1429 2.4682 C 0 0 0 0 0 0 8.4121 7.8680 1.5205 C 0 0 0 0 0 0 8.5133 7.3995 0.1968 C 0 0 0 0 0 0 7.8674 6.2059 -0.1804 C 0 0 0 0 0 0 6.4543 3.2048 1.3596 O 0 0 0 0 0 0 3.1000 0.4550 -0.1107 C 0 0 0 0 0 0 3.5303 -0.0379 -1.4898 C 0 0 0 0 0 0 2.5565 -0.5819 -2.3575 C 0 0 0 0 0 0 2.9137 -1.0443 -3.6384 C 0 0 0 0 0 0 4.2518 -0.9737 -4.0638 C 0 0 0 0 0 0 5.2327 -0.4491 -3.2038 C 0 0 0 0 0 0 4.8820 0.0134 -1.9204 C 0 0 0 0 0 0 6.1357 0.6352 -0.9074 Cl 0 0 0 0 0 0 4.6878 -1.5310 -5.6353 Cl 0 0 0 0 0 0 -1.2678 5.5199 -1.3819 H 0 0 0 0 0 0 -1.3081 5.6387 0.3737 H 0 0 0 0 0 0 0.2097 5.8454 -0.4873 H 0 0 0 0 0 0 -3.2143 1.0413 0.6717 H 0 0 0 0 0 0 -3.1957 0.9274 -1.0850 H 0 0 0 0 0 0 -2.3952 -0.2895 -0.1161 H 0 0 0 0 0 0 4.9198 2.4145 -0.0244 H 0 0 0 0 0 0 4.8346 5.1135 -0.8096 H 0 0 0 0 0 0 4.4604 4.9259 0.9011 H 0 0 0 0 0 0 6.4502 5.3985 2.8281 H 0 0 0 0 0 0 7.5930 7.5016 3.4854 H 0 0 0 0 0 0 8.9120 8.7817 1.8103 H 0 0 0 0 0 0 9.0918 7.9557 -0.5276 H 0 0 0 0 0 0 7.9577 5.8566 -1.1992 H 0 0 0 0 0 0 7.3627 3.0779 1.6008 H 0 0 0 0 0 0 3.9450 0.5801 0.5667 H 0 0 0 0 0 0 2.4711 -0.2976 0.3637 H 0 0 0 0 0 0 1.5274 -0.6684 -2.0460 H 0 0 0 0 0 0 2.1651 -1.4636 -4.2961 H 0 0 0 0 0 0 6.2615 -0.4071 -3.5307 H 0 0 0 0 0 0 2.0197 3.9008 -0.3328 N 0 3 0 0 0 0 2.2128 4.8912 -0.3964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03859950 > 15_R_23_14_17_16 > 2.18681 > 4.88766e-05 > 1 > 15_R_23_14_17_16 $$$$ ZINC03860110 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.8086 -0.0327 -2.2757 C 0 0 0 0 0 0 -2.5875 -0.4162 -0.8054 C 0 0 0 0 0 0 -1.2321 -0.9160 -0.5792 N 0 0 0 0 0 0 -0.0910 -0.1080 -0.5109 C 0 0 0 0 0 0 0.0704 1.2779 -0.6139 C 0 0 0 0 0 0 1.3917 1.7599 -0.4950 C 0 0 0 0 0 0 2.4672 0.8565 -0.2832 C 0 0 0 0 0 0 2.2569 -0.4799 -0.1889 N 0 0 0 0 0 0 0.9947 -0.9313 -0.3032 C 0 0 0 0 0 0 0.4840 -2.2357 -0.2431 N 0 0 0 0 0 0 -0.8566 -2.2063 -0.4168 C 0 0 0 0 0 0 -1.6075 -3.1809 -0.4313 O 0 0 0 0 0 0 1.3149 -3.4239 -0.0505 C 0 0 0 0 0 0 1.4889 -3.7652 1.4372 C 0 0 0 0 0 0 3.7441 1.4643 -0.1802 N 0 0 0 0 0 0 4.9508 0.9012 0.0076 C 0 0 0 0 0 0 5.1657 -0.3037 0.1246 O 0 0 0 0 0 0 6.1189 1.8844 0.0715 C 0 0 0 0 0 0 7.4796 1.1924 0.2967 C 0 0 0 0 0 0 8.6484 2.1739 0.3431 C 0 0 0 0 0 0 8.4420 3.3803 0.2235 O 0 0 0 0 0 0 9.8612 1.6176 0.5032 N 0 0 0 0 0 0 11.1363 2.2413 0.5858 C 0 0 0 0 0 0 12.2689 1.4256 0.3717 C 0 0 0 0 0 0 13.5664 1.9679 0.4526 C 0 0 0 0 0 0 13.7436 3.3296 0.7565 C 0 0 0 0 0 0 12.6232 4.1485 0.9835 C 0 0 0 0 0 0 11.3244 3.6093 0.9033 C 0 0 0 0 0 0 15.6040 4.1044 0.8732 Br 0 0 0 0 0 0 -2.1233 0.7511 -2.5982 H 0 0 0 0 0 0 -2.6657 -0.8931 -2.9308 H 0 0 0 0 0 0 -3.8243 0.3319 -2.4311 H 0 0 0 0 0 0 -3.3162 -1.1752 -0.5120 H 0 0 0 0 0 0 -2.7693 0.4423 -0.1583 H 0 0 0 0 0 0 -0.7663 1.9414 -0.7751 H 0 0 0 0 0 0 1.5638 2.8234 -0.5686 H 0 0 0 0 0 0 0.8705 -4.2698 -0.5775 H 0 0 0 0 0 0 2.2908 -3.2543 -0.5080 H 0 0 0 0 0 0 2.1146 -4.6496 1.5602 H 0 0 0 0 0 0 1.9671 -2.9462 1.9761 H 0 0 0 0 0 0 0.5291 -3.9704 1.9129 H 0 0 0 0 0 0 3.7512 2.4663 -0.2591 H 0 0 0 0 0 0 6.1454 2.4531 -0.8592 H 0 0 0 0 0 0 5.9317 2.5970 0.8762 H 0 0 0 0 0 0 7.4585 0.6323 1.2328 H 0 0 0 0 0 0 7.6630 0.4715 -0.5014 H 0 0 0 0 0 0 9.8663 0.6101 0.5218 H 0 0 0 0 0 0 12.1556 0.3773 0.1365 H 0 0 0 0 0 0 14.4297 1.3418 0.2823 H 0 0 0 0 0 0 12.7614 5.1925 1.2226 H 0 0 0 0 0 0 10.4893 4.2655 1.0969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 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 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 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03860110 > -10.1043 > 6.19525e-05 > 1 $$$$ ZINC03866752 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.8973 13.5776 -1.8620 C 0 0 0 0 0 0 -0.6597 12.1598 -1.3395 C 0 0 0 0 0 0 0.3233 11.5423 -2.1573 O 0 0 0 0 0 0 0.7032 10.2499 -1.8572 C 0 0 0 0 0 0 0.1714 9.4770 -0.7952 C 0 0 0 0 0 0 0.6200 8.1582 -0.5613 C 0 0 0 0 0 0 1.6124 7.6097 -1.4057 C 0 0 0 0 0 0 2.1471 8.3695 -2.4620 C 0 0 0 0 0 0 1.6899 9.6795 -2.6823 C 0 0 0 0 0 0 2.1969 10.4247 -3.7007 O 0 0 0 0 0 0 0.0044 7.3912 0.5360 C 0 0 0 0 0 0 -0.1904 6.0583 0.6003 C 0 0 0 0 0 0 -0.7517 5.3535 1.7242 C 0 0 0 0 0 0 -1.1393 5.8086 2.8005 O 0 0 0 0 0 0 -0.7811 4.0698 1.3242 N 0 0 0 0 0 0 -0.2793 3.8781 0.0740 C 0 0 0 0 0 0 -0.0823 2.4764 -0.8019 S 0 0 0 0 0 0 0.0542 5.1054 -0.3580 N 0 0 0 0 0 0 -1.1419 3.0520 2.2090 C 0 0 0 0 0 0 -2.2742 2.3422 2.2155 C 0 0 0 0 0 0 -2.2149 1.4174 3.2265 N 0 0 0 0 0 0 -0.9813 1.5854 3.8763 N 0 0 0 0 0 0 -0.2806 2.5754 3.2746 C 0 0 0 0 0 0 0.8525 2.9694 3.5537 O 0 0 0 0 0 0 -0.6688 0.9477 5.1130 C 0 0 0 0 0 0 -1.6846 0.7272 6.0713 C 0 0 0 0 0 0 -1.3903 0.0795 7.2870 C 0 0 0 0 0 0 -0.0784 -0.3560 7.5539 C 0 0 0 0 0 0 0.9390 -0.1425 6.6045 C 0 0 0 0 0 0 0.6454 0.5051 5.3886 C 0 0 0 0 0 0 -2.5746 0.0145 3.0324 C 0 0 0 0 0 0 -3.4791 2.4624 1.3031 C 0 0 0 0 0 0 0.0202 14.1654 -1.8280 H 0 0 0 0 0 0 -1.2469 13.5602 -2.8945 H 0 0 0 0 0 0 -1.6478 14.0936 -1.2630 H 0 0 0 0 0 0 -1.5930 11.5955 -1.3731 H 0 0 0 0 0 0 -0.3216 12.2029 -0.3029 H 0 0 0 0 0 0 -0.5921 9.8794 -0.1476 H 0 0 0 0 0 0 1.9994 6.6159 -1.2402 H 0 0 0 0 0 0 2.9121 7.9525 -3.1009 H 0 0 0 0 0 0 1.7752 11.2737 -3.6874 H 0 0 0 0 0 0 -0.2681 7.9722 1.4080 H 0 0 0 0 0 0 0.4324 5.2983 -1.2720 H 0 0 0 0 0 0 -2.6929 1.0654 5.8814 H 0 0 0 0 0 0 -2.1710 -0.0794 8.0167 H 0 0 0 0 0 0 0.1487 -0.8505 8.4876 H 0 0 0 0 0 0 1.9473 -0.4730 6.8080 H 0 0 0 0 0 0 1.4367 0.6613 4.6690 H 0 0 0 0 0 0 -3.1444 -0.1269 2.1138 H 0 0 0 0 0 0 -1.6904 -0.6217 2.9674 H 0 0 0 0 0 0 -3.1885 -0.3384 3.8610 H 0 0 0 0 0 0 -4.3205 1.8746 1.6699 H 0 0 0 0 0 0 -3.2284 2.1208 0.2986 H 0 0 0 0 0 0 -3.7985 3.5029 1.2416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 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 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 43 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03866752 > 23.9228 > 0.000151657 > 1 $$$$ ZINC03867063 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3941 1.4705 1.0243 C 0 0 0 0 0 0 0.3297 0.0688 0.4458 C 0 0 0 0 0 0 0.8887 -0.3924 -0.6961 C 0 0 0 0 0 0 0.7711 -1.8154 -1.0662 C 0 0 0 0 0 0 0.4570 -2.1895 -2.3915 C 0 0 0 0 0 0 0.3348 -3.5468 -2.7477 C 0 0 0 0 0 0 0.5226 -4.5647 -1.7802 C 0 0 0 0 0 0 0.8309 -4.1870 -0.4585 C 0 0 0 0 0 0 0.9517 -2.8301 -0.1020 C 0 0 0 0 0 0 0.4250 -5.9172 -2.0307 O 0 0 0 0 0 0 0.1296 -6.3830 -3.2742 C 0 0 0 0 0 0 -1.0876 -5.9550 -3.6929 F 0 0 0 0 0 0 1.0690 -6.0178 -4.1820 F 0 0 0 0 0 0 1.6312 0.3472 -1.6078 N 0 0 0 0 0 0 1.5604 1.7294 -1.7134 N 0 0 0 0 0 0 1.8915 2.3468 -2.8517 C 0 0 0 0 0 0 2.3127 1.7402 -3.8364 O 0 0 0 0 0 0 1.7803 3.8420 -2.8448 C 0 0 0 0 0 0 0.7372 4.4979 -2.1468 C 0 0 0 0 0 0 0.6351 5.9042 -2.1726 C 0 0 0 0 0 0 1.5663 6.6645 -2.9073 C 0 0 0 0 0 0 2.5932 6.0128 -3.6176 C 0 0 0 0 0 0 2.7050 4.6102 -3.5856 C 0 0 0 0 0 0 3.7671 6.9771 -4.5712 S 0 0 0 0 0 0 3.6903 8.3774 -4.1295 O 0 0 0 0 0 0 5.0493 6.2589 -4.6011 O 0 0 0 0 0 0 3.1130 6.9165 -6.1681 N 0 0 0 0 0 0 3.2200 5.7024 -6.9823 C 0 0 0 0 0 0 1.8669 5.5792 -7.6858 C 0 0 0 0 0 0 1.3830 7.0233 -7.7883 C 0 0 0 0 0 0 1.9016 7.6680 -6.5015 C 0 0 0 0 0 0 1.3668 1.9341 0.8640 H 0 0 0 0 0 0 -0.3896 2.0981 0.5998 H 0 0 0 0 0 0 0.2411 1.4236 2.1028 H 0 0 0 0 0 0 -0.2537 -0.6218 1.0393 H 0 0 0 0 0 0 0.2941 -1.4335 -3.1462 H 0 0 0 0 0 0 0.0921 -3.7822 -3.7729 H 0 0 0 0 0 0 0.9781 -4.9507 0.2909 H 0 0 0 0 0 0 1.1974 -2.5729 0.9179 H 0 0 0 0 0 0 0.1052 -7.4713 -3.2423 H 0 0 0 0 0 0 2.0220 -0.1157 -2.4231 H 0 0 0 0 0 0 1.2482 2.2185 -0.8885 H 0 0 0 0 0 0 0.0011 3.9294 -1.5957 H 0 0 0 0 0 0 -0.1602 6.4008 -1.6348 H 0 0 0 0 0 0 1.4987 7.7427 -2.9362 H 0 0 0 0 0 0 3.5052 4.1292 -4.1308 H 0 0 0 0 0 0 4.0322 5.8336 -7.6986 H 0 0 0 0 0 0 3.4509 4.8270 -6.3751 H 0 0 0 0 0 0 1.1807 5.0008 -7.0654 H 0 0 0 0 0 0 1.9399 5.0855 -8.6554 H 0 0 0 0 0 0 0.3008 7.1032 -7.8955 H 0 0 0 0 0 0 1.8425 7.5062 -8.6520 H 0 0 0 0 0 0 1.1740 7.5605 -5.6965 H 0 0 0 0 0 0 2.1264 8.7295 -6.6164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03867063 > 5.14913 > 0.000124474 > 1 $$$$ ZINC03867289 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.1365 7.7226 0.0736 C 0 0 0 0 0 0 4.7959 6.3207 0.1665 N 0 0 0 0 0 0 3.6174 5.9692 -0.2385 C 0 0 0 0 0 0 3.1403 4.6474 -0.2001 N 0 0 0 0 0 0 1.8684 4.4776 -0.7441 C 0 0 0 0 0 0 1.2825 5.6185 -1.1174 C 0 0 0 0 0 0 2.2937 7.0281 -0.9240 S 0 0 0 0 0 0 1.1478 3.1877 -0.7336 C 0 0 0 0 0 0 1.7093 2.0446 -1.3440 C 0 0 0 0 0 0 1.0094 0.8220 -1.3417 C 0 0 0 0 0 0 -0.2514 0.7328 -0.7236 C 0 0 0 0 0 0 -0.8212 1.8806 -0.1281 C 0 0 0 0 0 0 -0.1304 3.1082 -0.1381 C 0 0 0 0 0 0 -2.1056 1.7831 0.4458 N 0 0 0 0 0 0 -2.7215 0.6108 0.6254 C 0 0 0 0 0 0 -3.8617 0.5439 1.0742 O 0 0 0 0 0 0 -1.9228 -0.6622 0.2853 C 0 0 0 0 0 0 -0.9428 -0.4568 -0.7459 O 0 0 0 0 0 0 3.8765 3.5910 0.1911 N 0 0 0 0 0 0 4.2015 3.4114 1.4307 C 0 0 0 0 0 0 3.6872 4.1873 2.5723 C 0 0 0 0 0 0 4.5914 4.7805 3.4781 C 0 0 0 0 0 0 4.1214 5.5471 4.5748 C 0 0 0 0 0 0 2.7271 5.6944 4.7535 C 0 0 0 0 0 0 1.8236 5.0938 3.8562 C 0 0 0 0 0 0 2.2999 4.3383 2.7742 C 0 0 0 0 0 0 -0.1663 5.3232 4.1209 Br 0 0 0 0 0 0 2.2351 6.4237 5.7981 O 0 0 0 0 0 0 4.9493 6.1655 5.4890 O 0 0 0 0 0 0 6.3485 6.1497 5.2510 C 0 0 0 0 0 0 6.1518 7.8831 0.4368 H 0 0 0 0 0 0 5.1032 8.0805 -0.9573 H 0 0 0 0 0 0 4.4748 8.3412 0.6830 H 0 0 0 0 0 0 0.2812 5.7174 -1.5086 H 0 0 0 0 0 0 2.6798 2.1057 -1.8163 H 0 0 0 0 0 0 1.4399 -0.0494 -1.8130 H 0 0 0 0 0 0 -0.5695 3.9839 0.3177 H 0 0 0 0 0 0 -2.5948 2.6185 0.7218 H 0 0 0 0 0 0 -2.6105 -1.4460 -0.0330 H 0 0 0 0 0 0 -1.4253 -1.0180 1.1879 H 0 0 0 0 0 0 4.9183 2.6215 1.6557 H 0 0 0 0 0 0 5.6482 4.6529 3.2990 H 0 0 0 0 0 0 1.5963 3.8785 2.0978 H 0 0 0 0 0 0 1.2892 6.4434 5.7997 H 0 0 0 0 0 0 6.5954 6.5984 4.2876 H 0 0 0 0 0 0 6.8502 6.7323 6.0235 H 0 0 0 0 0 0 6.7481 5.1357 5.2923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03867289 > 38.2918 > 9.02256e-05 > 1 $$$$ ZINC03867290 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.6399 8.0993 0.4304 C 0 0 0 0 0 0 3.0620 6.7232 0.2909 N 0 0 0 0 0 0 2.1405 5.8328 0.1008 C 0 0 0 0 0 0 2.3821 4.4517 -0.0654 N 0 0 0 0 0 0 1.2442 3.7168 -0.3967 C 0 0 0 0 0 0 0.1080 4.4169 -0.3651 C 0 0 0 0 0 0 0.3351 6.1097 -0.0173 S 0 0 0 0 0 0 1.2597 2.2541 -0.6135 C 0 0 0 0 0 0 2.0761 1.6879 -1.6180 C 0 0 0 0 0 0 2.0771 0.2956 -1.8328 C 0 0 0 0 0 0 1.2657 -0.5390 -1.0426 C 0 0 0 0 0 0 0.4350 0.0287 -0.0502 C 0 0 0 0 0 0 0.4241 1.4216 0.1624 C 0 0 0 0 0 0 -0.4059 -0.8200 0.6991 N 0 0 0 0 0 0 -0.3040 -2.1516 0.6513 C 0 0 0 0 0 0 -1.0767 -2.8792 1.2678 O 0 0 0 0 0 0 0.8547 -2.7382 -0.1780 C 0 0 0 0 0 0 1.2475 -1.8954 -1.2738 O 0 0 0 0 0 0 3.5781 3.8273 -0.0416 N 0 0 0 0 0 0 4.4733 4.0805 0.8521 C 0 0 0 0 0 0 5.7705 3.3905 0.8667 C 0 0 0 0 0 0 6.7548 3.7928 1.7959 C 0 0 0 0 0 0 8.0150 3.1462 1.8389 C 0 0 0 0 0 0 8.2717 2.0908 0.9418 C 0 0 0 0 0 0 7.2957 1.6809 0.0107 C 0 0 0 0 0 0 6.0503 2.3309 -0.0258 C 0 0 0 0 0 0 7.6632 0.1643 -1.2741 Br 0 0 0 0 0 0 9.4883 1.4799 1.0014 O 0 0 0 0 0 0 9.0334 3.4751 2.7109 O 0 0 0 0 0 0 8.8224 4.5547 3.6100 C 0 0 0 0 0 0 3.5080 8.7407 0.5840 H 0 0 0 0 0 0 2.1297 8.4591 -0.4653 H 0 0 0 0 0 0 1.9813 8.2369 1.2902 H 0 0 0 0 0 0 -0.8818 4.0253 -0.5443 H 0 0 0 0 0 0 2.7043 2.3241 -2.2255 H 0 0 0 0 0 0 2.7011 -0.1339 -2.6030 H 0 0 0 0 0 0 -0.2108 1.8536 0.9220 H 0 0 0 0 0 0 -1.1212 -0.4232 1.2852 H 0 0 0 0 0 0 0.5620 -3.7126 -0.5697 H 0 0 0 0 0 0 1.7116 -2.8989 0.4768 H 0 0 0 0 0 0 4.2801 4.8183 1.6322 H 0 0 0 0 0 0 6.5251 4.6056 2.4684 H 0 0 0 0 0 0 5.3136 2.0025 -0.7445 H 0 0 0 0 0 0 10.0078 1.8909 1.6781 H 0 0 0 0 0 0 9.7165 4.6981 4.2167 H 0 0 0 0 0 0 8.6338 5.4876 3.0768 H 0 0 0 0 0 0 7.9933 4.3520 4.2892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03867290 > 32.2549 > 8.48736e-05 > 1 $$$$ ZINC03867382 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.4626 2.2718 1.1589 C 0 0 0 0 0 0 0.4068 3.3426 1.3731 C 0 0 0 0 0 0 0.6613 4.3776 2.2961 C 0 0 0 0 0 0 -0.2950 5.3839 2.5156 C 0 0 0 0 0 0 -1.5177 5.3534 1.8227 C 0 0 0 0 0 0 -1.7932 4.3224 0.9007 C 0 0 0 0 0 0 -0.8146 3.3212 0.6540 C 0 0 0 0 0 0 -1.0516 2.2489 -0.2446 N 0 0 0 0 0 0 -1.2233 2.3528 -1.5722 C 0 0 0 0 0 0 -1.2336 3.4183 -2.1834 O 0 0 0 0 0 0 -1.4226 1.0519 -2.3459 C 0 0 0 0 0 0 -0.0744 0.4243 -2.7550 C 0 0 1 0 0 0 0.7015 1.1829 -2.8717 H 0 0 0 0 0 0 0.3950 -0.6061 -1.7318 C 0 0 0 0 0 0 0.4413 -0.3512 -0.5300 O 0 0 0 0 0 0 0.7189 -1.7941 -2.2417 N 0 0 0 0 0 0 0.5169 -2.0141 -3.5858 C 0 0 0 0 0 0 0.8190 -3.1654 -4.0831 N 0 0 0 0 0 0 0.5310 -3.2024 -5.4773 N 0 0 0 0 0 0 1.1927 -4.0341 -6.1837 C 0 0 0 0 0 0 2.1700 -5.0818 -5.7777 C 0 0 0 0 0 0 3.2971 -5.3166 -6.5974 C 0 0 0 0 0 0 4.2379 -6.3110 -6.2617 C 0 0 0 0 0 0 4.0561 -7.0911 -5.1054 C 0 0 0 0 0 0 2.9310 -6.8799 -4.2884 C 0 0 0 0 0 0 1.9920 -5.8848 -4.6256 C 0 0 0 0 0 0 5.4030 -8.5154 -4.6242 Br 0 0 0 0 0 0 -0.1806 -0.4963 -4.2997 S 0 0 0 0 0 0 -3.1486 4.3141 0.2129 C 0 0 0 0 0 0 1.6988 2.1721 0.0992 H 0 0 0 0 0 0 2.3874 2.5119 1.6835 H 0 0 0 0 0 0 1.1068 1.3098 1.5280 H 0 0 0 0 0 0 1.5939 4.4071 2.8404 H 0 0 0 0 0 0 -0.0936 6.1768 3.2213 H 0 0 0 0 0 0 -2.2494 6.1261 2.0083 H 0 0 0 0 0 0 -0.8552 1.3213 0.1083 H 0 0 0 0 0 0 -2.0374 0.3613 -1.7665 H 0 0 0 0 0 0 -2.0030 1.2913 -3.2375 H 0 0 0 0 0 0 1.0540 -2.5351 -1.6493 H 0 0 0 0 0 0 1.0422 -3.9828 -7.2654 H 0 0 0 0 0 0 3.4512 -4.7255 -7.4890 H 0 0 0 0 0 0 5.1007 -6.4787 -6.8895 H 0 0 0 0 0 0 2.7883 -7.4849 -3.4052 H 0 0 0 0 0 0 1.1251 -5.7432 -3.9966 H 0 0 0 0 0 0 -3.5423 3.3014 0.1303 H 0 0 0 0 0 0 -3.8762 4.9050 0.7689 H 0 0 0 0 0 0 -3.0653 4.7382 -0.7879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 28 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 39 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03867382 > 12_S_28_14_11_13 > -22.74 > 0.000103365 > 1 > 12_S_28_14_11_13 $$$$ ZINC03868165 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.5876 -3.5733 -1.9019 C 0 0 0 0 0 0 4.8651 -2.4355 -2.6877 C 0 0 0 0 0 0 5.2460 -1.2167 -2.0749 C 0 0 0 0 0 0 5.3288 -1.1483 -0.6673 C 0 0 0 0 0 0 5.0350 -2.2809 0.1133 C 0 0 0 0 0 0 4.6740 -3.4973 -0.4976 C 0 0 0 0 0 0 5.1252 -2.1709 1.8993 S 0 0 0 0 0 0 6.1610 -1.1889 2.2516 O 0 0 0 0 0 0 5.1707 -3.5354 2.4460 O 0 0 0 0 0 0 3.5903 -1.4896 2.3372 N 0 0 0 0 0 0 2.3831 -2.3379 2.3125 C 0 0 0 0 0 0 1.5230 -2.0527 1.0689 C 0 0 0 0 0 0 1.1798 -0.5619 0.9672 C 0 0 0 0 0 0 2.4701 0.2660 0.9517 C 0 0 0 0 0 0 3.3525 -0.0396 2.1773 C 0 0 0 0 0 0 5.5099 0.0156 -2.8875 C 0 0 0 0 0 0 5.1882 1.1247 -2.4654 O 0 0 0 0 0 0 6.1530 -0.1948 -4.0450 N 0 0 0 0 0 0 6.5074 0.7843 -4.9178 N 0 0 0 0 0 0 7.0927 0.4823 -6.0263 C 0 0 0 0 0 0 7.3211 -0.8797 -6.5434 C 0 0 0 0 0 0 6.2804 -1.8371 -6.5913 C 0 0 0 0 0 0 6.5244 -3.1302 -7.0942 C 0 0 0 0 0 0 7.8070 -3.4699 -7.5617 C 0 0 0 0 0 0 8.8427 -2.5163 -7.5339 C 0 0 0 0 0 0 8.5998 -1.2243 -7.0311 C 0 0 0 0 0 0 10.6764 -3.0146 -8.2179 Br 0 0 0 0 0 0 8.0470 -4.7207 -8.0465 O 0 0 0 0 0 0 4.2992 -4.5024 -2.3730 H 0 0 0 0 0 0 4.7662 -2.5053 -3.7616 H 0 0 0 0 0 0 5.6040 -0.2247 -0.1763 H 0 0 0 0 0 0 4.4589 -4.3598 0.1170 H 0 0 0 0 0 0 1.8057 -2.1426 3.2168 H 0 0 0 0 0 0 2.6611 -3.3918 2.3524 H 0 0 0 0 0 0 0.6067 -2.6426 1.1118 H 0 0 0 0 0 0 2.0497 -2.3719 0.1693 H 0 0 0 0 0 0 0.5969 -0.3678 0.0664 H 0 0 0 0 0 0 0.5597 -0.2653 1.8141 H 0 0 0 0 0 0 3.0188 0.0684 0.0319 H 0 0 0 0 0 0 2.2287 1.3294 0.9305 H 0 0 0 0 0 0 2.8665 0.3289 3.0812 H 0 0 0 0 0 0 4.3010 0.4944 2.1067 H 0 0 0 0 0 0 6.4330 -1.1320 -4.2873 H 0 0 0 0 0 0 7.4623 1.3066 -6.6379 H 0 0 0 0 0 0 5.2847 -1.5784 -6.2583 H 0 0 0 0 0 0 5.7280 -3.8599 -7.1308 H 0 0 0 0 0 0 9.4060 -0.5049 -7.0149 H 0 0 0 0 0 0 8.9442 -4.8213 -8.3375 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03868165 > 10.8443 > 7.93197e-05 > 1 $$$$ ZINC03868202 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.5236 4.7582 12.1369 C 0 0 0 0 0 0 -2.4504 4.9202 11.0718 O 0 0 0 0 0 0 -2.3275 4.1011 9.9685 C 0 0 0 0 0 0 -1.2859 3.1578 9.7800 C 0 0 0 0 0 0 -1.2316 2.3707 8.6086 C 0 0 0 0 0 0 -2.2523 2.4999 7.6410 C 0 0 0 0 0 0 -3.2791 3.4427 7.8097 C 0 0 0 0 0 0 -3.3108 4.2428 8.9691 C 0 0 0 0 0 0 -4.2892 5.1724 9.1489 O 0 0 0 0 0 0 -4.6700 3.6466 6.3583 Br 0 0 0 0 0 0 -0.1219 1.4135 8.4318 C 0 0 0 0 0 0 0.5472 1.2137 7.3459 N 0 0 0 0 0 0 0.3515 2.0009 6.2565 N 0 0 0 0 0 0 0.9055 1.7637 5.0583 C 0 0 0 0 0 0 1.6679 0.8278 4.8329 O 0 0 0 0 0 0 0.5383 2.7193 3.9193 C 0 0 0 0 0 0 1.0531 2.2044 2.5526 C 0 0 0 0 0 0 0.7393 2.2498 0.1077 C 0 0 0 0 0 0 0.1161 3.0154 -1.0724 C 0 0 0 0 0 0 0.5736 4.4043 -1.1193 N 0 0 0 0 0 0 0.4820 5.1401 0.1422 C 0 0 0 0 0 0 1.1135 4.3585 1.3060 C 0 0 0 0 0 0 0.8918 5.0155 -2.2884 C 0 0 0 0 0 0 0.1990 4.6992 -3.4807 C 0 0 0 0 0 0 0.5302 5.3328 -4.6941 C 0 0 0 0 0 0 1.5608 6.2893 -4.7326 C 0 0 0 0 0 0 2.2593 6.6107 -3.5547 C 0 0 0 0 0 0 1.9267 5.9785 -2.3408 C 0 0 0 0 0 0 -1.5552 3.7469 12.5447 H 0 0 0 0 0 0 -0.5059 4.9886 11.8191 H 0 0 0 0 0 0 -1.7786 5.4454 12.9438 H 0 0 0 0 0 0 -0.5095 3.0349 10.5210 H 0 0 0 0 0 0 -2.2622 1.8735 6.7613 H 0 0 0 0 0 0 -4.1891 5.5855 9.9964 H 0 0 0 0 0 0 0.1604 0.8262 9.3071 H 0 0 0 0 0 0 -0.2610 2.7893 6.4027 H 0 0 0 0 0 0 0.9596 3.6957 4.1583 H 0 0 0 0 0 0 -0.5473 2.8239 3.9020 H 0 0 0 0 0 0 0.7314 1.1667 2.4353 H 0 0 0 0 0 0 2.1454 2.1815 2.5430 H 0 0 0 0 0 0 0.2892 1.2571 0.1664 H 0 0 0 0 0 0 1.8053 2.0992 -0.0763 H 0 0 0 0 0 0 0.3745 2.4965 -1.9980 H 0 0 0 0 0 0 -0.9734 3.0045 -1.0070 H 0 0 0 0 0 0 0.9411 6.1270 0.0702 H 0 0 0 0 0 0 -0.5734 5.3291 0.3470 H 0 0 0 0 0 0 2.1960 4.3091 1.1713 H 0 0 0 0 0 0 0.9369 4.9070 2.2312 H 0 0 0 0 0 0 -0.6078 3.9820 -3.4834 H 0 0 0 0 0 0 -0.0100 5.0878 -5.5976 H 0 0 0 0 0 0 1.8152 6.7755 -5.6645 H 0 0 0 0 0 0 3.0545 7.3419 -3.5846 H 0 0 0 0 0 0 2.4961 6.2352 -1.4609 H 0 0 0 0 0 0 0.5548 2.9831 1.3873 N 0 3 0 0 0 0 -0.4446 3.0868 1.4853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03868202 > 50.32 > 6.93678e-05 > 1 $$$$ ZINC03868386 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.4552 6.0980 -2.3882 C 0 0 0 0 0 0 0.1594 5.3535 -1.3619 C 0 0 0 0 0 0 0.2234 3.9455 -1.4344 C 0 0 0 0 0 0 -0.3340 3.2943 -2.5587 C 0 0 0 0 0 0 -0.9494 4.0350 -3.5854 C 0 0 0 0 0 0 -1.0108 5.4383 -3.5009 C 0 0 0 0 0 0 -1.6202 3.2211 -4.9504 Cl 0 0 0 0 0 0 0.8746 3.2082 -0.3343 C 0 0 0 0 0 0 0.5404 2.0328 0.2456 C 0 0 0 0 0 0 -0.7317 1.3231 0.0227 C 0 0 0 0 0 0 -1.7776 1.8662 -0.3158 O 0 0 0 0 0 0 -0.7562 -0.0099 0.1903 N 0 0 0 0 0 0 0.2839 -0.8760 0.5923 C 0 0 0 0 0 0 0.1504 -2.2630 0.3788 C 0 0 0 0 0 0 1.1708 -3.1524 0.7840 C 0 0 0 0 0 0 2.3386 -2.6340 1.3944 C 0 0 0 0 0 0 2.4653 -1.2485 1.6204 C 0 0 0 0 0 0 1.4348 -0.3767 1.2240 C 0 0 0 0 0 0 1.5736 1.3439 1.5207 S 0 0 0 0 0 0 1.0169 -4.6201 0.5166 C 0 0 0 0 0 0 0.3540 -5.0391 -0.4292 O 0 0 0 0 0 0 1.5875 -5.4515 1.3983 N 0 0 0 0 0 0 1.4238 -6.9015 1.3557 C 0 0 0 0 0 0 2.1664 -7.5418 0.1555 C 0 0 0 0 0 0 2.2709 -9.8164 1.1609 C 0 0 0 0 0 0 2.3216 -11.3391 0.9223 C 0 0 0 0 0 0 3.6773 -11.8169 0.3735 C 0 0 0 0 0 0 3.9283 -11.4609 -1.0976 C 0 0 0 0 0 0 3.7656 -9.9679 -1.4247 C 0 0 0 0 0 0 2.2983 -9.5008 -1.3548 C 0 0 0 0 0 0 -0.5036 7.1751 -2.3201 H 0 0 0 0 0 0 0.5764 5.8706 -0.5093 H 0 0 0 0 0 0 -0.2937 2.2196 -2.6452 H 0 0 0 0 0 0 -1.4844 6.0054 -4.2889 H 0 0 0 0 0 0 1.8089 3.6465 -0.0154 H 0 0 0 0 0 0 -1.6445 -0.4254 -0.0388 H 0 0 0 0 0 0 -0.7345 -2.6525 -0.1061 H 0 0 0 0 0 0 3.1511 -3.2822 1.6875 H 0 0 0 0 0 0 3.3516 -0.8500 2.0935 H 0 0 0 0 0 0 2.0509 -5.0283 2.1904 H 0 0 0 0 0 0 1.7914 -7.3000 2.3019 H 0 0 0 0 0 0 0.3560 -7.1285 1.3132 H 0 0 0 0 0 0 1.8795 -7.0233 -0.7601 H 0 0 0 0 0 0 3.2429 -7.3933 0.2577 H 0 0 0 0 0 0 3.2363 -9.4804 1.5449 H 0 0 0 0 0 0 1.5511 -9.6254 1.9583 H 0 0 0 0 0 0 1.4919 -11.6907 0.3072 H 0 0 0 0 0 0 2.1841 -11.8285 1.8887 H 0 0 0 0 0 0 3.7356 -12.9026 0.4748 H 0 0 0 0 0 0 4.4891 -11.4287 0.9912 H 0 0 0 0 0 0 3.2722 -12.0548 -1.7369 H 0 0 0 0 0 0 4.9413 -11.7728 -1.3595 H 0 0 0 0 0 0 4.1139 -9.8263 -2.4498 H 0 0 0 0 0 0 4.4235 -9.3525 -0.8096 H 0 0 0 0 0 0 1.6382 -10.3173 -1.6527 H 0 0 0 0 0 0 2.1305 -8.7337 -2.1132 H 0 0 0 0 0 0 1.8702 -8.9918 -0.0183 N 0 3 0 0 0 0 0.8605 -9.0430 -0.0606 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03868386 > 53.9404 > 0.000134197 > 1 $$$$ ZINC03868387 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -9.7067 -7.3889 9.5938 C 0 0 0 0 0 0 -9.3683 -6.0284 9.4545 C 0 0 0 0 0 0 -9.4530 -5.3891 8.1988 C 0 0 0 0 0 0 -9.8906 -6.1382 7.0825 C 0 0 0 0 0 0 -10.2272 -7.4987 7.2174 C 0 0 0 0 0 0 -10.1343 -8.1258 8.4734 C 0 0 0 0 0 0 -10.7541 -8.3960 5.8419 Cl 0 0 0 0 0 0 -9.0694 -3.9681 8.1091 C 0 0 0 0 0 0 -8.4033 -3.3296 7.1187 C 0 0 0 0 0 0 -8.2260 -1.8696 7.2035 C 0 0 0 0 0 0 -8.8851 -1.1516 7.9500 O 0 0 0 0 0 0 -7.2739 -1.2706 6.4697 N 0 0 0 0 0 0 -6.2860 -1.8381 5.6392 C 0 0 0 0 0 0 -5.1896 -1.0474 5.2372 C 0 0 0 0 0 0 -4.1796 -1.5877 4.4101 C 0 0 0 0 0 0 -4.2948 -2.9257 3.9624 C 0 0 0 0 0 0 -5.3959 -3.7115 4.3568 C 0 0 0 0 0 0 -6.3862 -3.1641 5.1929 C 0 0 0 0 0 0 -7.7688 -4.1312 5.6513 S 0 0 0 0 0 0 -3.0317 -0.7210 3.9856 C 0 0 0 0 0 0 -3.1479 0.4970 3.8722 O 0 0 0 0 0 0 -1.8571 -1.3370 3.7977 N 0 0 0 0 0 0 -0.6168 -0.6255 3.5046 C 0 0 0 0 0 0 -0.6273 0.0029 2.0879 C 0 0 0 0 0 0 0.7707 1.0257 0.3191 C 0 0 0 0 0 0 -0.0142 2.2221 -0.2544 C 0 0 0 0 0 0 0.7982 3.5266 -0.2360 C 0 0 0 0 0 0 1.0411 4.0980 1.1667 C 0 0 0 0 0 0 1.6799 3.1079 2.1561 C 0 0 0 0 0 0 0.6962 2.0256 2.6459 C 0 0 0 0 0 0 -9.6379 -7.8672 10.5601 H 0 0 0 0 0 0 -9.0374 -5.4743 10.3217 H 0 0 0 0 0 0 -9.9918 -5.6739 6.1139 H 0 0 0 0 0 0 -10.3951 -9.1692 8.5754 H 0 0 0 0 0 0 -9.4273 -3.3717 8.9385 H 0 0 0 0 0 0 -7.2286 -0.2762 6.6214 H 0 0 0 0 0 0 -5.1139 -0.0201 5.5668 H 0 0 0 0 0 0 -3.5587 -3.3605 3.3026 H 0 0 0 0 0 0 -5.4918 -4.7311 4.0110 H 0 0 0 0 0 0 -1.8270 -2.3292 3.9876 H 0 0 0 0 0 0 0.2129 -1.3260 3.6079 H 0 0 0 0 0 0 -0.4836 0.1324 4.2787 H 0 0 0 0 0 0 -1.5048 0.6338 1.9367 H 0 0 0 0 0 0 -0.7222 -0.8122 1.3685 H 0 0 0 0 0 0 0.4902 0.1212 -0.2236 H 0 0 0 0 0 0 1.8338 1.1465 0.1041 H 0 0 0 0 0 0 -0.2445 2.0042 -1.2991 H 0 0 0 0 0 0 -0.9819 2.3520 0.2325 H 0 0 0 0 0 0 1.7532 3.3777 -0.7435 H 0 0 0 0 0 0 0.2734 4.2792 -0.8280 H 0 0 0 0 0 0 1.6910 4.9702 1.0711 H 0 0 0 0 0 0 0.1050 4.4831 1.5756 H 0 0 0 0 0 0 2.6037 2.6828 1.7613 H 0 0 0 0 0 0 1.9865 3.6904 3.0273 H 0 0 0 0 0 0 1.0207 1.7049 3.6367 H 0 0 0 0 0 0 -0.2889 2.4750 2.7906 H 0 0 0 0 0 0 0.5902 0.8076 1.7847 N 0 3 0 0 0 0 1.3741 0.2232 2.0406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03868387 > 50.6239 > 8.5486e-05 > 1 $$$$ ZINC03868395 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.6785 5.8546 -2.3827 C 0 0 0 0 0 0 -0.0850 5.1510 -1.3160 C 0 0 0 0 0 0 0.1148 3.7563 -1.3974 C 0 0 0 0 0 0 -0.2848 3.0771 -2.5711 C 0 0 0 0 0 0 -0.8784 3.7769 -3.6386 C 0 0 0 0 0 0 -1.0763 5.1669 -3.5451 C 0 0 0 0 0 0 -1.3547 2.9301 -5.0641 Cl 0 0 0 0 0 0 0.7384 3.0618 -0.2542 C 0 0 0 0 0 0 0.4664 1.8512 0.2843 C 0 0 0 0 0 0 -0.7133 1.0337 -0.0502 C 0 0 0 0 0 0 -1.7726 1.4868 -0.4704 O 0 0 0 0 0 0 -0.6298 -0.2987 0.1024 N 0 0 0 0 0 0 0.4506 -1.0739 0.5770 C 0 0 0 0 0 0 0.4637 -2.4626 0.3358 C 0 0 0 0 0 0 1.5274 -3.2627 0.8098 C 0 0 0 0 0 0 2.5898 -2.6520 1.5193 C 0 0 0 0 0 0 2.5689 -1.2657 1.7732 C 0 0 0 0 0 0 1.4964 -0.4842 1.3059 C 0 0 0 0 0 0 1.4510 1.2359 1.6333 S 0 0 0 0 0 0 1.5329 -4.7330 0.5100 C 0 0 0 0 0 0 0.9890 -5.1826 -0.4965 O 0 0 0 0 0 0 2.1100 -5.5212 1.4278 N 0 0 0 0 0 0 2.1026 -6.9808 1.3824 C 0 0 0 0 0 0 3.0021 -7.5383 0.2585 C 0 0 0 0 0 0 2.8966 -9.0680 0.1176 C 0 0 0 0 0 0 2.9612 -9.3570 -2.3514 C 0 0 0 0 0 0 3.7796 -9.9191 -3.5287 C 0 0 0 0 0 0 4.0300 -11.2980 -3.2962 O 0 0 0 0 0 0 4.7982 -11.5331 -2.1253 C 0 0 0 0 0 0 4.0096 -11.0239 -0.9037 C 0 0 0 0 0 0 -0.8321 6.9213 -2.3078 H 0 0 0 0 0 0 0.2101 5.6884 -0.4259 H 0 0 0 0 0 0 -0.1383 2.0122 -2.6645 H 0 0 0 0 0 0 -1.5333 5.7025 -4.3643 H 0 0 0 0 0 0 1.5997 3.5766 0.1454 H 0 0 0 0 0 0 -1.4545 -0.7903 -0.2012 H 0 0 0 0 0 0 -0.3396 -2.9232 -0.2231 H 0 0 0 0 0 0 3.4322 -3.2310 1.8681 H 0 0 0 0 0 0 3.3739 -0.7983 2.3222 H 0 0 0 0 0 0 2.4612 -5.0657 2.2577 H 0 0 0 0 0 0 2.4259 -7.3601 2.3527 H 0 0 0 0 0 0 1.0724 -7.3180 1.2465 H 0 0 0 0 0 0 2.7202 -7.0666 -0.6818 H 0 0 0 0 0 0 4.0372 -7.2487 0.4452 H 0 0 0 0 0 0 3.2793 -9.5182 1.0356 H 0 0 0 0 0 0 1.8510 -9.3748 0.0434 H 0 0 0 0 0 0 1.9793 -9.8347 -2.3357 H 0 0 0 0 0 0 2.7857 -8.2940 -2.5191 H 0 0 0 0 0 0 4.7188 -9.3774 -3.6545 H 0 0 0 0 0 0 3.2235 -9.8116 -4.4609 H 0 0 0 0 0 0 5.7708 -11.0439 -2.2036 H 0 0 0 0 0 0 4.9871 -12.6035 -2.0341 H 0 0 0 0 0 0 4.6040 -11.1740 -0.0006 H 0 0 0 0 0 0 3.1006 -11.6175 -0.7850 H 0 0 0 0 0 0 3.6548 -9.5877 -1.0535 N 0 3 0 0 0 0 4.5283 -9.0784 -1.0853 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03868395 > 53.4511 > 6.6612e-05 > 1 $$$$ ZINC03868396 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.1515 2.2622 -1.0001 C 0 0 0 0 0 0 1.4213 1.0671 -0.8470 C 0 0 0 0 0 0 0.0164 1.0579 -0.9845 C 0 0 0 0 0 0 -0.6455 2.2702 -1.2855 C 0 0 0 0 0 0 0.0806 3.4669 -1.4370 C 0 0 0 0 0 0 1.4802 3.4642 -1.2930 C 0 0 0 0 0 0 -0.7464 4.9363 -1.8000 Cl 0 0 0 0 0 0 -0.6974 -0.2186 -0.7967 C 0 0 0 0 0 0 -1.8890 -0.4439 -0.1953 C 0 0 0 0 0 0 -2.4568 -1.8030 -0.2226 C 0 0 0 0 0 0 -2.0794 -2.6765 -0.9985 O 0 0 0 0 0 0 -3.4086 -2.1448 0.6610 N 0 0 0 0 0 0 -3.9421 -1.4111 1.7402 C 0 0 0 0 0 0 -4.6881 -2.0871 2.7275 C 0 0 0 0 0 0 -5.2322 -1.3824 3.8244 C 0 0 0 0 0 0 -5.0452 0.0182 3.9076 C 0 0 0 0 0 0 -4.3079 0.6943 2.9153 C 0 0 0 0 0 0 -3.7606 -0.0234 1.8359 C 0 0 0 0 0 0 -2.8785 0.8242 0.5864 S 0 0 0 0 0 0 -6.0357 -2.1228 4.8524 C 0 0 0 0 0 0 -6.6753 -3.1318 4.5612 O 0 0 0 0 0 0 -5.9666 -1.6527 6.1054 N 0 0 0 0 0 0 -6.5752 -2.3022 7.2626 C 0 0 0 0 0 0 -8.1146 -2.1894 7.2525 C 0 0 0 0 0 0 -8.7804 -3.0015 8.3782 C 0 0 0 0 0 0 -10.9892 -1.8474 8.3849 C 0 0 0 0 0 0 -12.5048 -2.0469 8.1927 C 0 0 0 0 0 0 -12.9525 -3.0561 9.0861 O 0 0 0 0 0 0 -12.3520 -4.3195 8.8399 C 0 0 0 0 0 0 -10.8325 -4.1940 9.0581 C 0 0 0 0 0 0 3.2265 2.2568 -0.8921 H 0 0 0 0 0 0 1.9478 0.1512 -0.6180 H 0 0 0 0 0 0 -1.7155 2.2932 -1.4225 H 0 0 0 0 0 0 2.0360 4.3830 -1.4114 H 0 0 0 0 0 0 -0.2004 -1.0628 -1.2572 H 0 0 0 0 0 0 -3.7067 -3.1021 0.5683 H 0 0 0 0 0 0 -4.8437 -3.1548 2.6535 H 0 0 0 0 0 0 -5.4750 0.5910 4.7163 H 0 0 0 0 0 0 -4.1698 1.7647 2.9717 H 0 0 0 0 0 0 -5.3559 -0.8634 6.2600 H 0 0 0 0 0 0 -6.2682 -3.3506 7.2719 H 0 0 0 0 0 0 -6.1671 -1.8530 8.1691 H 0 0 0 0 0 0 -8.3907 -1.1368 7.3220 H 0 0 0 0 0 0 -8.4971 -2.5452 6.2950 H 0 0 0 0 0 0 -8.3459 -4.0034 8.3763 H 0 0 0 0 0 0 -8.5483 -2.5687 9.3534 H 0 0 0 0 0 0 -10.7985 -1.4530 9.3851 H 0 0 0 0 0 0 -10.6410 -1.0943 7.6773 H 0 0 0 0 0 0 -12.7426 -2.3180 7.1624 H 0 0 0 0 0 0 -13.0382 -1.1202 8.4082 H 0 0 0 0 0 0 -12.5828 -4.6613 7.8293 H 0 0 0 0 0 0 -12.7736 -5.0533 9.5280 H 0 0 0 0 0 0 -10.3556 -5.1522 8.8435 H 0 0 0 0 0 0 -10.6333 -3.9714 10.1085 H 0 0 0 0 0 0 -10.2524 -3.1274 8.1996 N 0 3 0 0 0 0 -10.3984 -3.4219 7.2419 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03868396 > 49.6943 > 9.20134e-05 > 1 $$$$ ZINC03868406 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.4781 -4.8414 11.8473 C 0 0 0 0 0 0 -7.2801 -5.7244 12.5928 C 0 0 0 0 0 0 -8.5640 -6.0633 12.1271 C 0 0 0 0 0 0 -9.0501 -5.5218 10.9209 C 0 0 0 0 0 0 -8.2521 -4.6288 10.1643 C 0 0 0 0 0 0 -6.9617 -4.2998 10.6407 C 0 0 0 0 0 0 -8.7727 -4.0717 8.8976 C 0 0 0 0 0 0 -8.6806 -2.8238 8.3838 C 0 0 0 0 0 0 -8.1828 -1.6498 9.1234 C 0 0 0 0 0 0 -8.1791 -1.5510 10.3456 O 0 0 0 0 0 0 -7.6862 -0.6143 8.4256 N 0 0 0 0 0 0 -7.5746 -0.4487 7.0281 C 0 0 0 0 0 0 -6.7346 0.5616 6.5167 C 0 0 0 0 0 0 -6.6187 0.7604 5.1226 C 0 0 0 0 0 0 -7.3413 -0.0796 4.2412 C 0 0 0 0 0 0 -8.1903 -1.0810 4.7533 C 0 0 0 0 0 0 -8.3086 -1.2560 6.1442 C 0 0 0 0 0 0 -9.3857 -2.4771 6.7863 S 0 0 0 0 0 0 -5.7002 1.8263 4.6038 C 0 0 0 0 0 0 -4.6971 2.1739 5.2222 O 0 0 0 0 0 0 -6.0656 2.4234 3.4619 N 0 0 0 0 0 0 -5.3584 3.5652 2.8899 C 0 0 0 0 0 0 -3.9693 3.1732 2.3262 C 0 0 0 0 0 0 -1.7175 3.9897 1.6946 C 0 0 0 0 0 0 -1.3783 3.4534 0.2900 C 0 0 0 0 0 0 -0.9669 4.5672 -0.6861 C 0 0 0 0 0 0 -2.1128 5.4990 -1.1015 C 0 0 0 0 0 0 -2.8758 6.1338 0.0742 C 0 0 0 0 0 0 -3.7969 5.1352 0.8042 C 0 0 0 0 0 0 -10.6345 -5.9697 10.3918 Cl 0 0 0 0 0 0 -5.4924 -4.5762 12.2019 H 0 0 0 0 0 0 -6.9136 -6.1399 13.5204 H 0 0 0 0 0 0 -9.1833 -6.7401 12.6971 H 0 0 0 0 0 0 -6.3315 -3.6260 10.0805 H 0 0 0 0 0 0 -9.2298 -4.8134 8.2591 H 0 0 0 0 0 0 -7.3225 0.1208 9.0096 H 0 0 0 0 0 0 -6.1691 1.1883 7.1929 H 0 0 0 0 0 0 -7.2512 0.0243 3.1700 H 0 0 0 0 0 0 -8.7516 -1.7177 4.0841 H 0 0 0 0 0 0 -6.9438 2.1311 3.0559 H 0 0 0 0 0 0 -5.2585 4.3328 3.6609 H 0 0 0 0 0 0 -5.9940 3.9854 2.1098 H 0 0 0 0 0 0 -4.0848 2.4762 1.4942 H 0 0 0 0 0 0 -3.4127 2.6330 3.0929 H 0 0 0 0 0 0 -1.4102 3.2555 2.4418 H 0 0 0 0 0 0 -1.1017 4.8640 1.9127 H 0 0 0 0 0 0 -0.5233 2.7811 0.3852 H 0 0 0 0 0 0 -2.1814 2.8409 -0.1221 H 0 0 0 0 0 0 -0.1523 5.1543 -0.2577 H 0 0 0 0 0 0 -0.5488 4.1129 -1.5866 H 0 0 0 0 0 0 -1.6954 6.2951 -1.7215 H 0 0 0 0 0 0 -2.8063 4.9641 -1.7527 H 0 0 0 0 0 0 -2.2024 6.6532 0.7576 H 0 0 0 0 0 0 -3.5087 6.9168 -0.3485 H 0 0 0 0 0 0 -4.6203 5.6991 1.2453 H 0 0 0 0 0 0 -4.2533 4.4659 0.0722 H 0 0 0 0 0 0 -3.1537 4.3437 1.8956 N 0 3 0 0 0 0 -3.1343 4.9528 2.7034 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03868406 > 57.1309 > 8.03269e-05 > 1 $$$$ ZINC03868407 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -10.3509 -7.3539 7.2596 C 0 0 0 0 0 0 -10.0666 -8.0891 8.4249 C 0 0 0 0 0 0 -9.4187 -7.4621 9.5056 C 0 0 0 0 0 0 -9.0531 -6.1039 9.4257 C 0 0 0 0 0 0 -9.3331 -5.3564 8.2560 C 0 0 0 0 0 0 -9.9861 -5.9962 7.1778 C 0 0 0 0 0 0 -8.9508 -3.9339 8.1822 C 0 0 0 0 0 0 -8.3461 -3.2868 7.1609 C 0 0 0 0 0 0 -8.1471 -1.8312 7.2469 C 0 0 0 0 0 0 -8.7903 -1.1032 7.9971 O 0 0 0 0 0 0 -7.1872 -1.2548 6.5049 N 0 0 0 0 0 0 -6.2229 -1.8551 5.6682 C 0 0 0 0 0 0 -5.0866 -1.1136 5.2848 C 0 0 0 0 0 0 -4.0978 -1.6924 4.4583 C 0 0 0 0 0 0 -4.2766 -3.0157 3.9880 C 0 0 0 0 0 0 -5.4192 -3.7515 4.3612 C 0 0 0 0 0 0 -6.3864 -3.1680 5.1999 C 0 0 0 0 0 0 -7.8176 -4.0707 5.6446 S 0 0 0 0 0 0 -2.9010 -0.8806 4.0625 C 0 0 0 0 0 0 -2.9551 0.3421 3.9542 O 0 0 0 0 0 0 -1.7538 -1.5526 3.8992 N 0 0 0 0 0 0 -0.4715 -0.9004 3.6526 C 0 0 0 0 0 0 -0.4072 -0.2543 2.2453 C 0 0 0 0 0 0 1.0952 0.7206 0.5360 C 0 0 0 0 0 0 0.3870 1.9598 -0.0465 C 0 0 0 0 0 0 1.2592 3.2236 0.0151 C 0 0 0 0 0 0 1.4831 3.7662 1.4324 C 0 0 0 0 0 0 2.0419 2.7352 2.4284 C 0 0 0 0 0 0 0.9926 1.6954 2.8724 C 0 0 0 0 0 0 -8.2458 -5.3811 10.7733 Cl 0 0 0 0 0 0 -10.8546 -7.8287 6.4295 H 0 0 0 0 0 0 -10.3477 -9.1303 8.4922 H 0 0 0 0 0 0 -9.1999 -8.0230 10.4023 H 0 0 0 0 0 0 -10.2267 -5.4404 6.2836 H 0 0 0 0 0 0 -9.2500 -3.3531 9.0453 H 0 0 0 0 0 0 -7.1105 -0.2626 6.6583 H 0 0 0 0 0 0 -4.9614 -0.0971 5.6325 H 0 0 0 0 0 0 -3.5563 -3.4765 3.3284 H 0 0 0 0 0 0 -5.5625 -4.7600 4.0000 H 0 0 0 0 0 0 -1.7775 -2.5459 4.0848 H 0 0 0 0 0 0 0.3190 -1.6426 3.7707 H 0 0 0 0 0 0 -0.3246 -0.1600 4.4410 H 0 0 0 0 0 0 -1.2481 0.4203 2.0757 H 0 0 0 0 0 0 -0.5183 -1.0547 1.5119 H 0 0 0 0 0 0 0.7900 -0.1630 -0.0273 H 0 0 0 0 0 0 2.1692 0.7930 0.3569 H 0 0 0 0 0 0 0.1807 1.7654 -1.1008 H 0 0 0 0 0 0 -0.5889 2.1301 0.4109 H 0 0 0 0 0 0 2.2220 3.0353 -0.4635 H 0 0 0 0 0 0 0.7902 4.0074 -0.5832 H 0 0 0 0 0 0 2.1763 4.6075 1.3692 H 0 0 0 0 0 0 0.5535 4.1906 1.8163 H 0 0 0 0 0 0 2.9568 2.2711 2.0576 H 0 0 0 0 0 0 2.3473 3.2921 3.3166 H 0 0 0 0 0 0 1.2695 1.3479 3.8685 H 0 0 0 0 0 0 0.0258 2.1898 2.9920 H 0 0 0 0 0 0 0.8566 0.4943 1.9920 N 0 3 0 0 0 0 1.6029 -0.1303 2.2652 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03868407 > 53.4351 > 8.63227e-05 > 1 $$$$ ZINC03868825 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -8.6221 8.8775 0.6342 C 0 0 0 0 0 0 -7.1093 9.0422 0.7992 C 0 0 0 0 0 0 -6.4800 7.8063 0.5086 O 0 0 0 0 0 0 -5.1503 7.6733 0.6791 C 0 0 0 0 0 0 -4.4384 8.6090 1.0473 O 0 0 0 0 0 0 -4.6674 6.2739 0.4232 C 0 0 0 0 0 0 -3.3514 5.9274 0.3735 C 0 0 0 0 0 0 -3.0257 4.5580 0.1413 N 0 0 0 0 0 0 -1.8590 3.9615 0.5005 C 0 0 0 0 0 0 -1.0606 4.4612 1.2940 O 0 0 0 0 0 0 -1.6899 2.6520 -0.1300 C 0 0 0 0 0 0 -0.6001 1.8509 -0.0997 C 0 0 0 0 0 0 0.7523 2.0936 0.4340 C 0 0 0 0 0 0 1.4386 3.3140 0.2432 C 0 0 0 0 0 0 2.7315 3.5005 0.7696 C 0 0 0 0 0 0 3.3551 2.4616 1.4866 C 0 0 0 0 0 0 2.6846 1.2396 1.6729 C 0 0 0 0 0 0 1.3905 1.0576 1.1482 C 0 0 0 0 0 0 4.6058 2.6284 2.0016 O 0 0 0 0 0 0 -3.1843 2.1862 -0.9198 S 0 0 0 0 0 0 -3.9884 3.6925 -0.3811 C 0 0 0 0 0 0 -5.2499 3.9818 -0.4347 N 0 0 0 0 0 0 -5.7413 5.1853 0.2346 C 0 0 1 0 0 0 -6.5104 5.5922 -0.4236 H 0 0 0 0 0 0 -6.4092 4.7655 1.5417 C 0 0 0 0 0 0 -7.8025 4.5469 1.5744 C 0 0 0 0 0 0 -8.4306 4.1580 2.7721 C 0 0 0 0 0 0 -7.6650 3.9837 3.9383 C 0 0 0 0 0 0 -6.2724 4.1907 3.9291 C 0 0 0 0 0 0 -5.6483 4.5810 2.7196 C 0 0 0 0 0 0 -5.6087 3.9922 5.1226 O 0 0 0 0 0 0 -4.2080 4.2298 5.1526 C 0 0 0 0 0 0 -8.2580 3.6090 5.1039 O 0 0 0 0 0 0 -2.1869 6.9321 0.3934 C 0 0 0 0 0 0 -9.0072 8.1130 1.3097 H 0 0 0 0 0 0 -9.1400 9.8108 0.8549 H 0 0 0 0 0 0 -8.8762 8.5857 -0.3849 H 0 0 0 0 0 0 -6.8754 9.3489 1.8200 H 0 0 0 0 0 0 -6.7341 9.8159 0.1280 H 0 0 0 0 0 0 -0.6939 0.9037 -0.6110 H 0 0 0 0 0 0 0.9778 4.1200 -0.3078 H 0 0 0 0 0 0 3.2315 4.4451 0.6165 H 0 0 0 0 0 0 3.1626 0.4416 2.2222 H 0 0 0 0 0 0 0.8872 0.1148 1.3043 H 0 0 0 0 0 0 4.9588 3.4934 1.8638 H 0 0 0 0 0 0 -8.3946 4.6747 0.6800 H 0 0 0 0 0 0 -9.4974 3.9911 2.7979 H 0 0 0 0 0 0 -4.5834 4.7440 2.6792 H 0 0 0 0 0 0 -3.9725 5.2634 4.8943 H 0 0 0 0 0 0 -3.8329 4.0493 6.1599 H 0 0 0 0 0 0 -3.6745 3.5588 4.4779 H 0 0 0 0 0 0 -7.5849 3.5443 5.7680 H 0 0 0 0 0 0 -1.2606 6.5452 -0.0298 H 0 0 0 0 0 0 -2.4201 7.8111 -0.2075 H 0 0 0 0 0 0 -1.9861 7.2607 1.4139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 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 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03868825 > 23_S_22_6_25_24 > 44.5373 > 5.80046e-05 > 1 > 23_S_22_6_25_24 $$$$ ZINC03868826 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.9903 -1.1822 -2.1465 C 0 0 0 0 0 0 1.8043 -0.3792 -2.6863 C 0 0 0 0 0 0 2.0260 0.9963 -2.4311 O 0 0 0 0 0 0 1.1204 1.9039 -2.8397 C 0 0 0 0 0 0 0.0839 1.6047 -3.4351 O 0 0 0 0 0 0 1.4843 3.3041 -2.4731 C 0 0 0 0 0 0 2.7537 3.7907 -2.4124 C 0 0 0 0 0 0 2.9253 5.1598 -2.0452 N 0 0 0 0 0 0 4.0706 5.6986 -1.5451 C 0 0 0 0 0 0 5.0418 5.0249 -1.2008 O 0 0 0 0 0 0 4.0119 7.1598 -1.4664 C 0 0 0 0 0 0 4.9937 8.0124 -1.0926 C 0 0 0 0 0 0 6.3372 7.7437 -0.5528 C 0 0 0 0 0 0 6.5550 6.8487 0.5181 C 0 0 0 0 0 0 7.8537 6.6289 1.0163 C 0 0 0 0 0 0 8.9475 7.3138 0.4532 C 0 0 0 0 0 0 8.7385 8.2178 -0.6038 C 0 0 0 0 0 0 7.4390 8.4327 -1.1018 C 0 0 0 0 0 0 10.2097 7.1109 0.9256 O 0 0 0 0 0 0 2.4380 7.7164 -1.9996 S 0 0 0 0 0 0 1.8374 6.0354 -2.1136 C 0 0 0 0 0 0 0.6095 5.6409 -2.2456 N 0 0 0 0 0 0 0.2973 4.2161 -2.1390 C 0 0 2 0 0 0 -0.4776 4.0096 -2.8797 H 0 0 0 0 0 0 -0.2997 3.9614 -0.7569 C 0 0 0 0 0 0 0.5234 3.6605 0.3525 C 0 0 0 0 0 0 -0.0485 3.4388 1.6185 C 0 0 0 0 0 0 -1.4423 3.5217 1.7798 C 0 0 0 0 0 0 -2.2817 3.8257 0.6912 C 0 0 0 0 0 0 -1.6979 4.0477 -0.5804 C 0 0 0 0 0 0 -3.6350 3.8864 0.9543 O 0 0 0 0 0 0 -4.5087 4.1770 -0.1268 C 0 0 0 0 0 0 -2.0095 3.3104 2.9981 O 0 0 0 0 0 0 3.9947 3.0243 -2.9003 C 0 0 0 0 0 0 2.8521 -2.2480 -2.3282 H 0 0 0 0 0 0 3.9202 -0.8774 -2.6270 H 0 0 0 0 0 0 3.1038 -1.0373 -1.0719 H 0 0 0 0 0 0 0.8791 -0.7009 -2.2056 H 0 0 0 0 0 0 1.6936 -0.5451 -3.7590 H 0 0 0 0 0 0 4.7484 9.0642 -1.1235 H 0 0 0 0 0 0 5.7251 6.3195 0.9624 H 0 0 0 0 0 0 7.9950 5.9326 1.8293 H 0 0 0 0 0 0 9.5770 8.7454 -1.0345 H 0 0 0 0 0 0 7.2944 9.1284 -1.9152 H 0 0 0 0 0 0 10.2561 6.4608 1.6090 H 0 0 0 0 0 0 1.5960 3.5961 0.2450 H 0 0 0 0 0 0 0.5788 3.2059 2.4663 H 0 0 0 0 0 0 -2.3050 4.2899 -1.4387 H 0 0 0 0 0 0 -4.3032 5.1603 -0.5521 H 0 0 0 0 0 0 -4.4378 3.4218 -0.9110 H 0 0 0 0 0 0 -5.5377 4.1825 0.2326 H 0 0 0 0 0 0 -2.9476 3.4079 2.9038 H 0 0 0 0 0 0 3.7535 2.3706 -3.7385 H 0 0 0 0 0 0 4.7840 3.6785 -3.2706 H 0 0 0 0 0 0 4.4044 2.4112 -2.0965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 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 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03868826 > 23_R_22_6_25_24 > 43.786 > 6.79338e-05 > 1 > 23_R_22_6_25_24 $$$$ ZINC03868827 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.6122 -3.0814 -4.5337 C 0 0 0 0 0 0 3.2470 -3.2843 -3.8720 C 0 0 0 0 0 0 2.9504 -2.1527 -3.0733 O 0 0 0 0 0 0 1.8007 -2.1130 -2.3753 C 0 0 0 0 0 0 0.9716 -3.0246 -2.3849 O 0 0 0 0 0 0 1.6187 -0.8434 -1.6121 C 0 0 0 0 0 0 2.6243 -0.1229 -1.0458 C 0 0 0 0 0 0 2.2777 1.0712 -0.3453 N 0 0 0 0 0 0 3.1350 2.0907 -0.0723 C 0 0 0 0 0 0 4.2406 2.2056 -0.6024 O 0 0 0 0 0 0 2.5801 3.0413 0.8917 C 0 0 0 0 0 0 3.2017 4.0938 1.4716 C 0 0 0 0 0 0 4.6134 4.5163 1.4279 C 0 0 0 0 0 0 5.6849 3.6031 1.5481 C 0 0 0 0 0 0 7.0181 4.0553 1.5063 C 0 0 0 0 0 0 7.2950 5.4265 1.3513 C 0 0 0 0 0 0 6.2336 6.3452 1.2402 C 0 0 0 0 0 0 4.9020 5.8898 1.2807 C 0 0 0 0 0 0 6.4848 7.6775 1.0937 O 0 0 0 0 0 0 0.8910 2.6711 1.1758 S 0 0 0 0 0 0 0.9488 1.3009 0.0250 C 0 0 0 0 0 0 -0.0490 0.6047 -0.4226 N 0 0 0 0 0 0 0.1678 -0.3593 -1.5005 C 0 0 1 0 0 0 -0.4371 -1.2360 -1.2616 H 0 0 0 0 0 0 -0.3718 0.2430 -2.7951 C 0 0 0 0 0 0 0.4247 1.1007 -3.5875 C 0 0 0 0 0 0 -0.0928 1.6510 -4.7743 C 0 0 0 0 0 0 -1.4074 1.3487 -5.1692 C 0 0 0 0 0 0 -2.2214 0.5017 -4.3932 C 0 0 0 0 0 0 -1.6930 -0.0480 -3.1992 C 0 0 0 0 0 0 -3.4970 0.2696 -4.8660 O 0 0 0 0 0 0 -4.3376 -0.5916 -4.1120 C 0 0 0 0 0 0 -1.9219 1.8729 -6.3143 O 0 0 0 0 0 0 4.0810 -0.6066 -0.9443 C 0 0 0 0 0 0 5.3956 -2.9601 -3.7854 H 0 0 0 0 0 0 4.8725 -3.9369 -5.1568 H 0 0 0 0 0 0 4.6115 -2.1936 -5.1667 H 0 0 0 0 0 0 3.2574 -4.1832 -3.2537 H 0 0 0 0 0 0 2.4742 -3.4149 -4.6310 H 0 0 0 0 0 0 2.5983 4.6917 2.1393 H 0 0 0 0 0 0 5.4925 2.5475 1.6710 H 0 0 0 0 0 0 7.8287 3.3465 1.5911 H 0 0 0 0 0 0 8.3219 5.7594 1.3198 H 0 0 0 0 0 0 4.0977 6.6054 1.1909 H 0 0 0 0 0 0 7.4044 7.8860 1.0407 H 0 0 0 0 0 0 1.4356 1.3434 -3.2944 H 0 0 0 0 0 0 0.5156 2.3046 -5.3820 H 0 0 0 0 0 0 -2.2858 -0.6968 -2.5736 H 0 0 0 0 0 0 -5.3020 -0.6823 -4.6117 H 0 0 0 0 0 0 -3.9129 -1.5932 -4.0314 H 0 0 0 0 0 0 -4.5207 -0.1948 -3.1125 H 0 0 0 0 0 0 -2.8105 1.5564 -6.4061 H 0 0 0 0 0 0 4.1319 -1.6902 -0.8372 H 0 0 0 0 0 0 4.6376 -0.3260 -1.8395 H 0 0 0 0 0 0 4.6066 -0.2105 -0.0756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 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 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03868827 > 23_S_22_6_25_24 > 47.7216 > 7.05192e-05 > 1 > 23_S_22_6_25_24 $$$$ ZINC03868828 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.6391 -1.1286 -2.0013 C 0 0 0 0 0 0 1.4774 -0.2918 -2.5426 C 0 0 0 0 0 0 1.7054 1.0700 -2.2267 O 0 0 0 0 0 0 0.8211 2.0032 -2.6245 C 0 0 0 0 0 0 -0.2006 1.7391 -3.2606 O 0 0 0 0 0 0 1.1880 3.3836 -2.1920 C 0 0 0 0 0 0 2.4599 3.8533 -2.0757 C 0 0 0 0 0 0 2.6345 5.2047 -1.6490 N 0 0 0 0 0 0 3.7703 5.7105 -1.0956 C 0 0 0 0 0 0 4.7244 5.0127 -0.7513 O 0 0 0 0 0 0 3.7237 7.1679 -0.9601 C 0 0 0 0 0 0 4.7033 7.9938 -0.5258 C 0 0 0 0 0 0 6.0290 7.6880 0.0387 C 0 0 0 0 0 0 6.2069 6.7529 1.0821 C 0 0 0 0 0 0 7.4902 6.5013 1.6051 C 0 0 0 0 0 0 8.6079 7.1897 1.0968 C 0 0 0 0 0 0 8.4377 8.1334 0.0654 C 0 0 0 0 0 0 7.1536 8.3815 -0.4562 C 0 0 0 0 0 0 9.5095 8.8126 -0.4339 O 0 0 0 0 0 0 2.1711 7.7627 -1.5139 S 0 0 0 0 0 0 1.5576 6.0943 -1.7127 C 0 0 0 0 0 0 0.3301 5.7189 -1.8952 N 0 0 0 0 0 0 0.0009 4.2946 -1.8558 C 0 0 2 0 0 0 -0.7536 4.1269 -2.6268 H 0 0 0 0 0 0 -0.6394 3.9907 -0.5034 C 0 0 0 0 0 0 0.1475 3.6382 0.6169 C 0 0 0 0 0 0 -0.4639 3.3714 1.8555 C 0 0 0 0 0 0 -1.8612 3.4605 1.9785 C 0 0 0 0 0 0 -2.6650 3.8155 0.8786 C 0 0 0 0 0 0 -2.0416 4.0828 -0.3652 C 0 0 0 0 0 0 -4.0251 3.8781 1.1036 O 0 0 0 0 0 0 -4.8635 4.2210 0.0098 C 0 0 0 0 0 0 -2.4666 3.2059 3.1699 O 0 0 0 0 0 0 3.7068 3.0932 -2.5585 C 0 0 0 0 0 0 2.4957 -2.1848 -2.2290 H 0 0 0 0 0 0 3.5856 -0.8155 -2.4425 H 0 0 0 0 0 0 2.7228 -1.0273 -0.9190 H 0 0 0 0 0 0 0.5355 -0.6217 -2.1018 H 0 0 0 0 0 0 1.3963 -0.4140 -3.6237 H 0 0 0 0 0 0 4.4707 9.0488 -0.5220 H 0 0 0 0 0 0 5.3590 6.2183 1.4852 H 0 0 0 0 0 0 7.6150 5.7768 2.3963 H 0 0 0 0 0 0 9.5861 6.9863 1.5065 H 0 0 0 0 0 0 7.0370 9.1075 -1.2476 H 0 0 0 0 0 0 10.3312 8.5642 -0.0403 H 0 0 0 0 0 0 1.2224 3.5686 0.5388 H 0 0 0 0 0 0 0.1358 3.0992 2.7115 H 0 0 0 0 0 0 -2.6206 4.3646 -1.2307 H 0 0 0 0 0 0 -4.6367 5.2187 -0.3686 H 0 0 0 0 0 0 -4.7756 3.4977 -0.8022 H 0 0 0 0 0 0 -5.9027 4.2221 0.3384 H 0 0 0 0 0 0 -3.4005 3.3162 3.0516 H 0 0 0 0 0 0 3.4834 2.4758 -3.4285 H 0 0 0 0 0 0 4.5127 3.7529 -2.8800 H 0 0 0 0 0 0 4.0873 2.4445 -1.7684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 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 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03868828 > 23_R_22_6_25_24 > 47.9444 > 3.86201e-05 > 1 > 23_R_22_6_25_24 $$$$ ZINC03869020 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.1828 0.4878 -0.9270 C 0 0 0 0 0 0 -1.0858 1.5537 -0.7320 C 0 0 0 0 0 0 -0.6759 2.0872 -2.1263 C 0 0 0 0 0 0 0.6157 2.9241 -2.0982 C 0 0 0 0 0 0 1.7441 2.0638 -1.5106 C 0 0 0 0 0 0 1.4208 1.5232 -0.0935 C 0 0 0 0 0 0 1.5657 2.6304 0.9749 C 0 0 0 0 0 0 2.4521 0.4299 0.2511 C 0 0 0 0 0 0 0.9674 3.3932 -3.4347 N 0 0 0 0 0 0 0.3992 4.4324 -4.0607 C 0 0 0 0 0 0 -0.5220 5.0840 -3.5699 O 0 0 0 0 0 0 0.9850 4.7121 -5.3994 C 0 0 0 0 0 0 0.6237 5.6988 -6.2760 C 0 0 0 0 0 0 1.4708 5.5227 -7.3616 N 0 0 0 0 0 0 2.3024 4.4657 -7.1305 N 0 0 0 0 0 0 2.0231 3.9729 -5.9654 N 0 0 0 0 0 0 1.3716 6.3761 -8.4571 N 0 0 0 0 0 0 2.1411 6.2483 -9.4572 C 0 0 0 0 0 0 2.0998 7.1121 -10.6580 C 0 0 0 0 0 0 1.1682 8.1714 -10.7688 C 0 0 0 0 0 0 1.1412 8.9852 -11.9190 C 0 0 0 0 0 0 2.0453 8.7484 -12.9704 C 0 0 0 0 0 0 2.9761 7.6981 -12.8711 C 0 0 0 0 0 0 3.0032 6.8840 -11.7206 C 0 0 0 0 0 0 2.0080 9.9125 -14.6185 Br 0 0 0 0 0 0 -0.3008 6.7062 -6.2882 O 0 0 0 0 0 0 -1.6969 2.6746 0.1389 C 0 0 0 0 0 0 -2.5409 0.0876 0.0233 H 0 0 0 0 0 0 -3.0520 0.9048 -1.4403 H 0 0 0 0 0 0 -1.8391 -0.3548 -1.5296 H 0 0 0 0 0 0 -1.4940 2.6791 -2.5434 H 0 0 0 0 0 0 -0.5393 1.2551 -2.8201 H 0 0 0 0 0 0 0.4719 3.8065 -1.4720 H 0 0 0 0 0 0 2.6716 2.6403 -1.4833 H 0 0 0 0 0 0 1.9390 1.2306 -2.1892 H 0 0 0 0 0 0 1.2744 2.2839 1.9676 H 0 0 0 0 0 0 2.6033 2.9615 1.0518 H 0 0 0 0 0 0 0.9919 3.5277 0.7574 H 0 0 0 0 0 0 2.4188 -0.4063 -0.4495 H 0 0 0 0 0 0 3.4707 0.8226 0.2213 H 0 0 0 0 0 0 2.3010 0.0238 1.2531 H 0 0 0 0 0 0 1.7216 2.9656 -3.9599 H 0 0 0 0 0 0 2.9002 5.4610 -9.4755 H 0 0 0 0 0 0 0.4667 8.3660 -9.9688 H 0 0 0 0 0 0 0.4275 9.7924 -11.9976 H 0 0 0 0 0 0 3.6682 7.5209 -13.6815 H 0 0 0 0 0 0 3.7255 6.0822 -11.6626 H 0 0 0 0 0 0 -0.7725 6.6833 -5.4671 H 0 0 0 0 0 0 -1.0693 3.5584 0.2203 H 0 0 0 0 0 0 -2.6366 3.0282 -0.2903 H 0 0 0 0 0 0 -1.9238 2.3334 1.1500 H 0 0 0 0 0 0 0.0667 0.8912 -0.0496 N 0 3 0 0 0 0 0.1699 -0.0044 -0.5055 H 0 0 0 0 0 0 -0.1821 0.7062 0.9124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03869020 > 71.3159 > 8.43078e-05 > 1 $$$$ ZINC03869023 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.9327 -6.3484 -2.2040 C 0 0 0 0 0 0 5.2046 -5.5790 -0.8916 C 0 0 0 0 0 0 4.3331 -4.2996 -0.7996 C 0 0 0 0 0 0 2.8673 -4.5926 -0.4461 C 0 0 0 0 0 0 2.8284 -5.3663 0.8842 C 0 0 0 0 0 0 3.6414 -6.6832 0.8481 C 0 0 0 0 0 0 2.8937 -7.7811 0.0583 C 0 0 0 0 0 0 3.7942 -7.1954 2.2944 C 0 0 0 0 0 0 2.1037 -3.3525 -0.3530 N 0 0 0 0 0 0 0.7687 -3.2603 -0.4153 C 0 0 0 0 0 0 0.0366 -4.2411 -0.5416 O 0 0 0 0 0 0 0.2656 -1.8663 -0.2888 C 0 0 0 0 0 0 -1.0376 -1.4518 -0.2335 C 0 0 0 0 0 0 -0.9497 -0.0748 -0.0902 N 0 0 0 0 0 0 0.3562 0.3116 -0.0710 N 0 0 0 0 0 0 1.0928 -0.7472 -0.1964 N 0 0 0 0 0 0 -2.0986 0.6929 0.0510 N 0 0 0 0 0 0 -2.3083 1.7327 -0.6524 C 0 0 0 0 0 0 -1.5563 2.2265 -1.8334 C 0 0 0 0 0 0 -1.1340 1.3350 -2.8485 C 0 0 0 0 0 0 -0.4392 1.8062 -3.9792 C 0 0 0 0 0 0 -0.1650 3.1796 -4.1120 C 0 0 0 0 0 0 -0.5906 4.0770 -3.1150 C 0 0 0 0 0 0 -1.2859 3.6080 -1.9830 C 0 0 0 0 0 0 -1.8629 4.9500 -0.5830 Br 0 0 0 0 0 0 -2.2631 -2.0545 -0.2879 O 0 0 0 0 0 0 6.6857 -5.1512 -0.9212 C 0 0 0 0 0 0 5.2432 -5.7600 -3.0698 H 0 0 0 0 0 0 5.4850 -7.2882 -2.2512 H 0 0 0 0 0 0 3.8825 -6.5744 -2.3704 H 0 0 0 0 0 0 4.3825 -3.7502 -1.7425 H 0 0 0 0 0 0 4.7462 -3.6242 -0.0474 H 0 0 0 0 0 0 2.4172 -5.1934 -1.2385 H 0 0 0 0 0 0 3.2037 -4.7171 1.6780 H 0 0 0 0 0 0 1.7936 -5.5861 1.1570 H 0 0 0 0 0 0 3.4853 -8.6922 -0.0418 H 0 0 0 0 0 0 1.9699 -8.0623 0.5681 H 0 0 0 0 0 0 2.5877 -7.4731 -0.9384 H 0 0 0 0 0 0 4.3216 -6.4839 2.9322 H 0 0 0 0 0 0 2.8203 -7.3675 2.7577 H 0 0 0 0 0 0 4.3360 -8.1419 2.3404 H 0 0 0 0 0 0 2.5677 -2.4562 -0.2572 H 0 0 0 0 0 0 -3.1619 2.3573 -0.3765 H 0 0 0 0 0 0 -1.3542 0.2798 -2.7663 H 0 0 0 0 0 0 -0.1239 1.1151 -4.7483 H 0 0 0 0 0 0 0.3646 3.5469 -4.9797 H 0 0 0 0 0 0 -0.3863 5.1332 -3.2154 H 0 0 0 0 0 0 -2.1296 -2.9904 -0.3497 H 0 0 0 0 0 0 6.9764 -4.6036 -0.0230 H 0 0 0 0 0 0 7.3583 -6.0057 -1.0158 H 0 0 0 0 0 0 6.8914 -4.4937 -1.7686 H 0 0 0 0 0 0 5.0147 -6.4521 0.3069 N 0 3 0 0 0 0 5.5254 -6.0029 1.0540 H 0 0 0 0 0 0 5.4582 -7.3450 0.1411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03869023 > 78.207 > 6.3521e-05 > 1 $$$$ ZINC03869024 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.0605 0.6780 -2.0316 C 0 0 0 0 0 0 -1.0896 1.4695 -0.7045 C 0 0 0 0 0 0 -1.0851 2.9960 -0.9616 C 0 0 0 0 0 0 0.2939 3.5339 -1.3835 C 0 0 0 0 0 0 1.3126 3.1820 -0.2895 C 0 0 0 0 0 0 1.3930 1.6602 -0.0023 C 0 0 0 0 0 0 2.1811 1.4590 1.3077 C 0 0 0 0 0 0 2.1720 0.9206 -1.1134 C 0 0 0 0 0 0 0.2513 4.9757 -1.6051 N 0 0 0 0 0 0 -0.2318 5.5708 -2.7038 C 0 0 0 0 0 0 -0.7354 4.9428 -3.6344 O 0 0 0 0 0 0 -0.0984 7.0524 -2.6838 C 0 0 0 0 0 0 -0.4778 7.9345 -3.6585 C 0 0 0 0 0 0 -0.1264 9.1789 -3.1534 N 0 0 0 0 0 0 0.4324 9.0329 -1.9170 N 0 0 0 0 0 0 0.4542 7.7710 -1.6241 N 0 0 0 0 0 0 -0.3599 10.3218 -3.9132 N 0 0 0 0 0 0 -0.1326 11.4775 -3.4462 C 0 0 0 0 0 0 -0.3234 12.7631 -4.1590 C 0 0 0 0 0 0 -0.5780 13.9084 -3.3679 C 0 0 0 0 0 0 -0.7852 15.1701 -3.9576 C 0 0 0 0 0 0 -0.7349 15.3059 -5.3553 C 0 0 0 0 0 0 -0.4697 14.1799 -6.1551 C 0 0 0 0 0 0 -0.2592 12.9138 -5.5726 C 0 0 0 0 0 0 0.1815 11.3902 -6.8324 Br 0 0 0 0 0 0 -1.0648 7.8387 -4.8892 O 0 0 0 0 0 0 -2.4076 1.1044 0.0075 C 0 0 0 0 0 0 -0.9898 -0.3983 -1.8681 H 0 0 0 0 0 0 -1.9753 0.8484 -2.6029 H 0 0 0 0 0 0 -0.2504 0.9662 -2.6967 H 0 0 0 0 0 0 -1.4095 3.5280 -0.0649 H 0 0 0 0 0 0 -1.8285 3.2377 -1.7249 H 0 0 0 0 0 0 0.6004 3.0708 -2.3232 H 0 0 0 0 0 0 1.0453 3.7180 0.6236 H 0 0 0 0 0 0 2.2994 3.5577 -0.5698 H 0 0 0 0 0 0 2.3020 0.4030 1.5563 H 0 0 0 0 0 0 3.1853 1.8820 1.2347 H 0 0 0 0 0 0 1.6993 1.9429 2.1591 H 0 0 0 0 0 0 1.7940 1.1103 -2.1149 H 0 0 0 0 0 0 3.2162 1.2393 -1.1326 H 0 0 0 0 0 0 2.1781 -0.1598 -0.9613 H 0 0 0 0 0 0 0.6476 5.6232 -0.9335 H 0 0 0 0 0 0 0.2169 11.5843 -2.4153 H 0 0 0 0 0 0 -0.6284 13.8259 -2.2914 H 0 0 0 0 0 0 -0.9854 16.0335 -3.3382 H 0 0 0 0 0 0 -0.8934 16.2715 -5.8146 H 0 0 0 0 0 0 -0.4178 14.2837 -7.2292 H 0 0 0 0 0 0 -1.1851 6.9215 -5.0906 H 0 0 0 0 0 0 -2.5154 1.6145 0.9663 H 0 0 0 0 0 0 -3.2735 1.3865 -0.5954 H 0 0 0 0 0 0 -2.4905 0.0322 0.1947 H 0 0 0 0 0 0 0.0328 1.0732 0.1989 N 0 3 0 0 0 0 0.1050 0.0652 0.2117 H 0 0 0 0 0 0 -0.2531 1.3611 1.1241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03869024 > 77.6396 > 8.65933e-05 > 1 $$$$ ZINC03878502 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -0.8486 -0.4559 -0.4752 C 0 0 0 0 0 0 -1.0452 0.4210 0.7767 C 0 0 2 0 0 0 -0.7278 1.4300 0.5058 H 0 0 0 0 0 0 -0.2269 -0.0052 2.0360 C 0 0 0 0 0 0 -0.6147 -1.4260 2.5376 C 0 0 0 0 0 0 0.2069 -1.8028 3.7901 C 0 0 0 0 0 0 1.7103 -1.7974 3.4445 C 0 0 0 0 0 0 2.1176 -0.3855 2.9749 C 0 0 0 0 0 0 1.2967 -0.0024 1.7247 C 0 0 0 0 0 0 1.8529 0.6322 4.1015 C 0 0 0 0 0 0 0.3508 0.6212 4.4448 C 0 0 0 0 0 0 -0.0670 -0.7863 4.9176 C 0 0 0 0 0 0 -0.4658 1.0068 3.1945 C 0 0 0 0 0 0 -2.4774 0.4590 1.0912 N 0 0 2 0 0 0 -3.3320 1.9431 0.9799 S 0 0 0 0 0 0 -4.6813 1.6835 1.4972 O 0 0 0 0 0 0 -2.4806 2.9845 1.5731 O 0 0 0 0 0 0 -3.4254 2.2099 -0.7885 C 0 0 0 0 0 0 -2.8328 3.3504 -1.3637 C 0 0 0 0 0 0 -2.8883 3.5370 -2.7596 C 0 0 0 0 0 0 -3.5457 2.5920 -3.5775 C 0 0 0 0 0 0 -4.1137 1.4350 -2.9919 C 0 0 0 0 0 0 -4.0619 1.2496 -1.5961 C 0 0 0 0 0 0 -3.5275 2.7928 -4.9846 N 0 0 0 0 0 0 -4.5659 2.7596 -5.8677 C 0 0 0 0 0 0 -6.1783 2.6035 -5.4328 S 0 0 0 0 0 0 -4.0421 2.9031 -7.1172 N 0 0 0 0 0 0 -4.6088 2.9546 -8.3407 C 0 0 0 0 0 0 -5.8056 2.8879 -8.6142 O 0 0 0 0 0 0 -3.6192 3.1101 -9.4261 C 0 0 0 0 0 0 -3.7898 3.1997 -10.7807 C 0 0 0 0 0 0 -2.4924 3.3390 -11.3488 C 0 0 0 0 0 0 -1.6184 3.3248 -10.2994 C 0 0 0 0 0 0 -2.2865 3.1862 -9.1198 O 0 0 0 0 0 0 -1.1446 -1.4901 -0.3022 H 0 0 0 0 0 0 0.1850 -0.4538 -0.8183 H 0 0 0 0 0 0 -1.4495 -0.0859 -1.3059 H 0 0 0 0 0 0 -1.6774 -1.4795 2.7745 H 0 0 0 0 0 0 -0.4405 -2.1696 1.7602 H 0 0 0 0 0 0 -0.0825 -2.7996 4.1253 H 0 0 0 0 0 0 1.9236 -2.5326 2.6674 H 0 0 0 0 0 0 2.2995 -2.0915 4.3143 H 0 0 0 0 0 0 3.1796 -0.3798 2.7267 H 0 0 0 0 0 0 1.5326 -0.7089 0.9296 H 0 0 0 0 0 0 1.6067 0.9794 1.3643 H 0 0 0 0 0 0 2.4454 0.3856 4.9836 H 0 0 0 0 0 0 2.1634 1.6312 3.7921 H 0 0 0 0 0 0 0.1564 1.3428 5.2394 H 0 0 0 0 0 0 -1.1233 -0.7966 5.1902 H 0 0 0 0 0 0 0.4840 -1.0615 5.8179 H 0 0 0 0 0 0 -0.1986 2.0154 2.8754 H 0 0 0 0 0 0 -1.5207 1.0532 3.4660 H 0 0 0 0 0 0 -2.6676 0.0483 2.0032 H 0 0 0 0 0 0 -2.3405 4.0743 -0.7305 H 0 0 0 0 0 0 -2.4345 4.4170 -3.1918 H 0 0 0 0 0 0 -4.5994 0.6895 -3.6058 H 0 0 0 0 0 0 -4.5015 0.3768 -1.1354 H 0 0 0 0 0 0 -2.6344 3.0887 -5.3419 H 0 0 0 0 0 0 -3.0424 2.9733 -7.1931 H 0 0 0 0 0 0 -4.7429 3.1673 -11.2904 H 0 0 0 0 0 0 -2.2328 3.4372 -12.3936 H 0 0 0 0 0 0 -0.5424 3.3989 -10.2212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 48 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 M END > ZINC03878502 > 2_R_14_4_1_3 > 25.6234 > 6.03655e-05 > 1 > 2_R_14_4_1_3 > 14_R_15_2_53 $$$$ ZINC03889401 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1641 -3.4784 -3.0521 C 0 0 0 0 0 0 2.3671 -4.0182 -2.3314 C 0 0 0 0 0 0 2.9153 -3.6515 -1.0629 C 0 0 0 0 0 0 3.9986 -4.4679 -0.9731 C 0 0 0 0 0 0 4.1029 -5.2803 -2.0786 N 0 0 0 0 0 0 3.0936 -4.9629 -2.9235 N 0 0 0 0 0 0 5.0661 -6.2665 -2.4114 C 0 0 0 0 0 0 5.7588 -6.9674 -1.3976 C 0 0 0 0 0 0 6.7199 -7.9409 -1.7364 C 0 0 0 0 0 0 6.9939 -8.2230 -3.0875 C 0 0 0 0 0 0 6.3019 -7.5375 -4.1025 C 0 0 0 0 0 0 5.3392 -6.5651 -3.7666 C 0 0 0 0 0 0 8.3818 -9.6069 -3.5651 Br 0 0 0 0 0 0 4.8746 -4.3957 0.0652 O 0 0 0 0 0 0 4.9061 -3.1794 0.7763 C 0 0 2 0 0 0 5.2164 -3.3964 1.8015 H 0 0 0 0 0 0 3.5653 -2.4315 0.8302 C 0 0 0 0 0 0 2.5823 -2.6808 -0.0615 C 0 0 0 0 0 0 1.2706 -2.0108 -0.0285 C 0 0 0 0 0 0 0.1046 -2.8025 0.0241 C 0 0 0 0 0 0 -1.1604 -2.1892 0.0465 C 0 0 0 0 0 0 -1.2585 -0.7873 0.0254 C 0 0 0 0 0 0 -0.1060 0.0211 -0.0147 C 0 0 0 0 0 0 1.1672 -0.6008 -0.0480 C 0 0 0 0 0 0 -0.3116 1.3846 -0.0258 O 0 0 0 0 0 0 0.8151 2.2364 0.1185 C 0 0 0 0 0 0 -2.4790 -0.1892 0.0473 O 0 0 0 0 0 0 3.3978 -1.5176 1.9133 C 0 0 0 0 0 0 3.4238 -0.7299 2.7534 N 0 0 0 0 0 0 1.0519 -2.4055 -2.8978 H 0 0 0 0 0 0 1.2333 -3.6472 -4.1275 H 0 0 0 0 0 0 0.2510 -3.9627 -2.7057 H 0 0 0 0 0 0 5.5464 -6.7867 -0.3550 H 0 0 0 0 0 0 7.2447 -8.4846 -0.9641 H 0 0 0 0 0 0 6.5077 -7.7645 -5.1388 H 0 0 0 0 0 0 4.8081 -6.0525 -4.5566 H 0 0 0 0 0 0 0.1673 -3.8816 0.0432 H 0 0 0 0 0 0 -2.0586 -2.7897 0.0824 H 0 0 0 0 0 0 2.0631 -0.0034 -0.0961 H 0 0 0 0 0 0 1.4836 2.1600 -0.7398 H 0 0 0 0 0 0 0.4775 3.2711 0.1806 H 0 0 0 0 0 0 1.3695 2.0157 1.0319 H 0 0 0 0 0 0 -2.3761 0.7534 0.0414 H 0 0 0 0 0 0 6.9020 -2.8349 0.0410 H 0 0 0 0 0 0 5.7717 -2.1109 -0.8947 H 0 0 0 0 0 0 6.0343 -2.3160 0.0595 N 0 3 0 0 0 0 6.1955 -1.4472 0.5513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 46 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 3 0 0 0 44 46 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03889401 > 15_R_14_46_17_16 > 23.5177 > 9.44733e-05 > 1 > 15_R_14_46_17_16 $$$$ ZINC03890237 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1987 4.1662 0.6333 C 0 0 0 0 0 0 -1.0445 3.1780 0.5235 C 0 0 0 0 0 0 0.2231 3.5605 0.7552 C 0 0 0 0 0 0 1.2945 2.6009 0.6505 C 0 0 0 0 0 0 1.0232 1.2986 0.4025 C 0 0 0 0 0 0 -0.3750 0.8411 0.3021 C 0 0 0 0 0 0 -0.6749 -0.3551 0.2712 O 0 0 0 0 0 0 -1.3358 1.8168 0.2259 N 0 0 0 0 0 0 -2.6712 1.4287 -0.2865 C 0 0 0 0 0 0 -2.6453 0.9451 -1.7333 C 0 0 0 0 0 0 -2.2710 1.8150 -2.7741 C 0 0 0 0 0 0 -2.2249 1.3169 -4.0852 C 0 0 0 0 0 0 -2.5534 -0.0313 -4.3043 C 0 0 0 0 0 0 -2.9195 -0.8685 -3.3156 N 0 0 0 0 0 0 -2.9560 -0.3906 -2.0574 C 0 0 0 0 0 0 2.1392 0.2701 0.2135 C 0 0 2 0 0 0 1.9977 -0.4480 1.0220 H 0 0 0 0 0 0 3.5024 0.8980 0.4463 C 0 0 0 0 0 0 3.6508 2.2136 0.7160 C 0 0 0 0 0 0 2.5801 3.0699 0.7862 O 0 0 0 0 0 0 4.8482 2.8647 0.9437 N 0 0 0 0 0 0 4.6288 0.0183 0.3914 C 0 0 0 0 0 0 5.5795 -0.6448 0.3637 N 0 0 0 0 0 0 2.0829 -0.4812 -1.1213 C 0 0 0 0 0 0 1.7504 0.2160 -2.3058 C 0 0 0 0 0 0 1.6646 -0.4611 -3.5337 C 0 0 0 0 0 0 1.9272 -1.8395 -3.5922 C 0 0 0 0 0 0 2.2823 -2.5392 -2.4236 C 0 0 0 0 0 0 2.3684 -1.8676 -1.1777 C 0 0 0 0 0 0 2.7228 -2.4928 -0.0016 O 0 0 0 0 0 0 3.1926 -3.8313 -0.0624 C 0 0 0 0 0 0 1.1684 0.5497 -5.2094 Br 0 0 0 0 0 0 -1.8612 5.1121 1.0589 H 0 0 0 0 0 0 -2.6201 4.3838 -0.3490 H 0 0 0 0 0 0 -2.9852 3.7894 1.2884 H 0 0 0 0 0 0 0.4535 4.5867 1.0057 H 0 0 0 0 0 0 -3.0653 0.6333 0.3493 H 0 0 0 0 0 0 -3.4231 2.2106 -0.2315 H 0 0 0 0 0 0 -2.0132 2.8443 -2.5709 H 0 0 0 0 0 0 -1.9304 1.9471 -4.9113 H 0 0 0 0 0 0 -2.5225 -0.4477 -5.3003 H 0 0 0 0 0 0 -3.2364 -1.0959 -1.2888 H 0 0 0 0 0 0 5.7470 2.3994 0.9135 H 0 0 0 0 0 0 4.8777 3.8590 1.1232 H 0 0 0 0 0 0 1.5467 1.2759 -2.2834 H 0 0 0 0 0 0 1.8579 -2.3585 -4.5364 H 0 0 0 0 0 0 2.4793 -3.5963 -2.5104 H 0 0 0 0 0 0 2.4074 -4.5143 -0.3885 H 0 0 0 0 0 0 4.0537 -3.9226 -0.7260 H 0 0 0 0 0 0 3.5097 -4.1452 0.9320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 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 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03890237 > 16_S_5_18_24_17 > 23.4187 > 9.98123e-05 > 1 > 16_S_5_18_24_17 $$$$ ZINC03890238 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.0435 -4.6508 -3.4211 C 0 0 0 0 0 0 -1.7969 -3.3866 -2.6050 C 0 0 0 0 0 0 -1.6067 -3.4476 -1.2770 C 0 0 0 0 0 0 -1.3939 -2.2394 -0.5218 C 0 0 0 0 0 0 -1.3667 -1.0372 -1.1430 C 0 0 0 0 0 0 -1.6182 -0.9451 -2.5950 C 0 0 0 0 0 0 -1.6566 0.1388 -3.1822 O 0 0 0 0 0 0 -1.7943 -2.1278 -3.2711 N 0 0 0 0 0 0 -2.0513 -2.0633 -4.7295 C 0 0 0 0 0 0 -3.4644 -1.6320 -5.1179 C 0 0 0 0 0 0 -3.6695 -0.7738 -6.2145 C 0 0 0 0 0 0 -4.9824 -0.4014 -6.5459 C 0 0 0 0 0 0 -6.0395 -0.8992 -5.7663 C 0 0 0 0 0 0 -5.8548 -1.7228 -4.7176 N 0 0 0 0 0 0 -4.5953 -2.0757 -4.4032 C 0 0 0 0 0 0 -1.1273 0.2571 -0.3615 C 0 0 1 0 0 0 -2.0162 0.8640 -0.5380 H 0 0 0 0 0 0 -1.0917 -0.0091 1.1333 C 0 0 0 0 0 0 -1.1409 -1.2597 1.6410 C 0 0 0 0 0 0 -1.2305 -2.3685 0.8375 O 0 0 0 0 0 0 -1.1073 -1.5939 2.9813 N 0 0 0 0 0 0 -1.0224 1.1384 1.9842 C 0 0 0 0 0 0 -0.9687 2.0310 2.7223 N 0 0 0 0 0 0 0.1067 1.0472 -0.8071 C 0 0 0 0 0 0 1.3018 0.3619 -1.1229 C 0 0 0 0 0 0 2.4433 1.0699 -1.5347 C 0 0 0 0 0 0 2.4044 2.4712 -1.6226 C 0 0 0 0 0 0 1.2253 3.1652 -1.2922 C 0 0 0 0 0 0 0.0668 2.4617 -0.8760 C 0 0 0 0 0 0 -1.1109 3.0838 -0.5223 O 0 0 0 0 0 0 -1.1083 4.4942 -0.3597 C 0 0 0 0 0 0 4.1350 0.0712 -1.9984 Br 0 0 0 0 0 0 -2.1974 -5.5104 -2.7675 H 0 0 0 0 0 0 -2.9355 -4.5682 -4.0428 H 0 0 0 0 0 0 -1.1853 -4.8761 -4.0552 H 0 0 0 0 0 0 -1.6152 -4.3982 -0.7620 H 0 0 0 0 0 0 -1.3456 -1.3556 -5.1699 H 0 0 0 0 0 0 -1.8188 -2.9888 -5.2508 H 0 0 0 0 0 0 -2.8363 -0.4025 -6.7933 H 0 0 0 0 0 0 -5.1788 0.2581 -7.3779 H 0 0 0 0 0 0 -7.0609 -0.6310 -5.9925 H 0 0 0 0 0 0 -4.4929 -2.7353 -3.5545 H 0 0 0 0 0 0 -1.0362 -0.9083 3.7230 H 0 0 0 0 0 0 -1.1440 -2.5586 3.2812 H 0 0 0 0 0 0 1.3543 -0.7143 -1.0535 H 0 0 0 0 0 0 3.2829 3.0129 -1.9401 H 0 0 0 0 0 0 1.2351 4.2413 -1.3683 H 0 0 0 0 0 0 -0.3533 4.8121 0.3608 H 0 0 0 0 0 0 -0.9429 5.0041 -1.3095 H 0 0 0 0 0 0 -2.0790 4.8127 0.0200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 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 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03890238 > 16_R_5_18_24_17 > 24.6198 > 9.41563e-05 > 1 > 16_R_5_18_24_17 $$$$ ZINC03890987 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.8228 4.8991 0.7448 C 0 0 0 0 0 0 -3.7205 3.9013 0.4560 C 0 0 0 0 0 0 -3.8416 2.5671 0.8919 C 0 0 0 0 0 0 -2.8168 1.6379 0.6289 C 0 0 0 0 0 0 -1.6506 2.0365 -0.0681 C 0 0 0 0 0 0 -1.5413 3.3728 -0.5095 C 0 0 0 0 0 0 -2.5665 4.3014 -0.2459 C 0 0 0 0 0 0 -0.5815 1.1559 -0.3910 N 0 0 0 0 0 0 -0.2686 -0.0382 0.1430 C 0 0 0 0 0 0 -0.8741 -0.5673 1.0718 O 0 0 0 0 0 0 0.9489 -0.7388 -0.4576 C 0 0 0 0 0 0 0.7564 -2.2656 -0.5984 C 0 0 2 0 0 0 0.2278 -2.6827 0.2598 H 0 0 0 0 0 0 2.0845 -3.0058 -0.6891 C 0 0 0 0 0 0 2.9780 -2.8601 0.1412 O 0 0 0 0 0 0 2.1874 -3.8080 -1.7474 N 0 0 0 0 0 0 1.1494 -3.8589 -2.6650 C 0 0 0 0 0 0 1.1712 -4.6047 -3.7252 N 0 0 0 0 0 0 2.3789 -5.3682 -3.8368 N 0 0 0 0 0 0 2.3594 -6.2138 -4.7824 C 0 0 0 0 0 0 3.4533 -7.1553 -5.1429 C 0 0 0 0 0 0 3.2480 -7.9589 -6.2876 C 0 0 0 0 0 0 4.2195 -8.8786 -6.7132 C 0 0 0 0 0 0 5.4178 -9.0107 -5.9965 C 0 0 0 0 0 0 5.6415 -8.2225 -4.8539 C 0 0 0 0 0 0 4.6696 -7.2876 -4.4089 C 0 0 0 0 0 0 4.8653 -6.5061 -3.2864 O 0 0 0 0 0 0 6.0689 -6.6425 -2.5446 C 0 0 0 0 0 0 3.8922 -10.0078 -8.3538 Br 0 0 0 0 0 0 -0.1359 -2.7218 -2.0985 S 0 0 0 0 0 0 -4.6532 5.3773 1.7097 H 0 0 0 0 0 0 -4.8596 5.6738 -0.0216 H 0 0 0 0 0 0 -5.7954 4.4070 0.7715 H 0 0 0 0 0 0 -4.7218 2.2460 1.4299 H 0 0 0 0 0 0 -2.9533 0.6219 0.9675 H 0 0 0 0 0 0 -0.6662 3.7032 -1.0493 H 0 0 0 0 0 0 -2.4621 5.3221 -0.5845 H 0 0 0 0 0 0 0.0531 1.4943 -1.0953 H 0 0 0 0 0 0 1.2096 -0.3046 -1.4231 H 0 0 0 0 0 0 1.7845 -0.5254 0.2109 H 0 0 0 0 0 0 3.0100 -4.3662 -1.9170 H 0 0 0 0 0 0 1.4699 -6.2859 -5.4171 H 0 0 0 0 0 0 2.3341 -7.8761 -6.8579 H 0 0 0 0 0 0 6.1644 -9.7187 -6.3251 H 0 0 0 0 0 0 6.5768 -8.3594 -4.3340 H 0 0 0 0 0 0 6.1812 -7.6517 -2.1463 H 0 0 0 0 0 0 6.9414 -6.3890 -3.1480 H 0 0 0 0 0 0 6.0458 -5.9567 -1.6976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03890987 > 12_R_30_14_11_13 > -20.4809 > 9.74887e-05 > 1 > 12_R_30_14_11_13 $$$$ ZINC03892956 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.8850 1.0591 0.8929 C 0 0 0 0 0 0 -3.2032 0.0199 1.7749 C 0 0 0 0 0 0 -3.7490 -0.3732 2.9380 C 0 0 0 0 0 0 -3.1086 -1.4026 3.7190 C 0 0 0 0 0 0 -2.0172 -2.0445 3.2399 C 0 0 0 0 0 0 -1.5028 -1.7211 1.8957 C 0 0 0 0 0 0 -0.6750 -2.4323 1.3214 O 0 0 0 0 0 0 -2.0104 -0.5953 1.3025 N 0 0 0 0 0 0 -1.2515 0.0330 0.1962 C 0 0 0 0 0 0 0.2501 0.1450 0.4315 C 0 0 0 0 0 0 1.1804 -0.4600 -0.4346 C 0 0 0 0 0 0 2.5500 -0.3186 -0.1536 C 0 0 0 0 0 0 2.9341 0.4401 0.9646 C 0 0 0 0 0 0 1.9316 1.0203 1.7592 C 0 0 0 0 0 0 0.6162 0.8797 1.5024 N 0 0 0 0 0 0 -1.3134 -3.1367 4.0469 C 0 0 2 0 0 0 -1.4454 -4.0410 3.4522 H 0 0 0 0 0 0 -2.0367 -3.3986 5.3568 C 0 0 0 0 0 0 -3.1321 -2.6990 5.7254 C 0 0 0 0 0 0 -3.6566 -1.6993 4.9449 O 0 0 0 0 0 0 -3.8514 -2.8734 6.8923 N 0 0 0 0 0 0 -1.5121 -4.4453 6.1783 C 0 0 0 0 0 0 -1.1338 -5.2847 6.8833 N 0 0 0 0 0 0 0.1874 -2.9165 4.2638 C 0 0 0 0 0 0 0.6692 -1.6266 4.5847 C 0 0 0 0 0 0 2.0416 -1.4101 4.7963 C 0 0 0 0 0 0 2.9443 -2.4806 4.6889 C 0 0 0 0 0 0 2.4742 -3.7708 4.3819 C 0 0 0 0 0 0 1.0914 -4.0042 4.1748 C 0 0 0 0 0 0 0.5677 -5.2484 3.8962 O 0 0 0 0 0 0 1.4102 -6.3826 4.0361 C 0 0 0 0 0 0 2.7166 0.4325 5.2698 Br 0 0 0 0 0 0 -3.8210 0.8060 -0.1659 H 0 0 0 0 0 0 -4.9465 1.1288 1.1335 H 0 0 0 0 0 0 -3.4454 2.0446 1.0530 H 0 0 0 0 0 0 -4.6710 0.0669 3.2912 H 0 0 0 0 0 0 -1.5716 1.0509 -0.0130 H 0 0 0 0 0 0 -1.4354 -0.5412 -0.7119 H 0 0 0 0 0 0 0.8537 -1.0466 -1.2805 H 0 0 0 0 0 0 3.2925 -0.7828 -0.7859 H 0 0 0 0 0 0 3.9755 0.5760 1.2142 H 0 0 0 0 0 0 2.1912 1.6171 2.6205 H 0 0 0 0 0 0 -3.5929 -3.5404 7.6088 H 0 0 0 0 0 0 -4.6424 -2.2831 7.1106 H 0 0 0 0 0 0 -0.0088 -0.7903 4.6703 H 0 0 0 0 0 0 3.9981 -2.3104 4.8501 H 0 0 0 0 0 0 3.1978 -4.5678 4.3130 H 0 0 0 0 0 0 0.8210 -7.2872 3.8861 H 0 0 0 0 0 0 2.2066 -6.3811 3.2910 H 0 0 0 0 0 0 1.8459 -6.4361 5.0349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 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 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03892956 > 16_S_5_18_24_17 > 1.62684 > 5.97397e-05 > 1 > 16_S_5_18_24_17 $$$$ ZINC03892957 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.1702 -4.7686 -4.7116 C 0 0 0 0 0 0 -1.3076 -3.8365 -3.5128 C 0 0 0 0 0 0 -1.0388 -4.2643 -2.2687 C 0 0 0 0 0 0 -1.0977 -3.3402 -1.1651 C 0 0 0 0 0 0 -1.2824 -2.0181 -1.3895 C 0 0 0 0 0 0 -1.5177 -1.5248 -2.7617 C 0 0 0 0 0 0 -1.5757 -0.3205 -3.0185 O 0 0 0 0 0 0 -1.6520 -2.4747 -3.7432 N 0 0 0 0 0 0 -2.2330 -2.0965 -5.0548 C 0 0 0 0 0 0 -3.4132 -1.1327 -5.0129 C 0 0 0 0 0 0 -3.3842 0.0919 -5.7070 C 0 0 0 0 0 0 -4.5074 0.9328 -5.6333 C 0 0 0 0 0 0 -5.6196 0.5083 -4.8874 C 0 0 0 0 0 0 -5.5592 -0.7381 -4.2419 C 0 0 0 0 0 0 -4.4854 -1.5498 -4.3069 N 0 0 0 0 0 0 -1.3351 -1.0151 -0.2345 C 0 0 1 0 0 0 -2.3127 -0.5382 -0.3161 H 0 0 0 0 0 0 -1.3243 -1.7307 1.1052 C 0 0 0 0 0 0 -1.1374 -3.0647 1.2050 C 0 0 0 0 0 0 -0.9551 -3.8585 0.1006 O 0 0 0 0 0 0 -1.1022 -3.7945 2.3779 N 0 0 0 0 0 0 -1.5420 -0.9201 2.2631 C 0 0 0 0 0 0 -1.7169 -0.3146 3.2365 N 0 0 0 0 0 0 -0.2514 0.0659 -0.2825 C 0 0 0 0 0 0 1.0652 -0.2770 -0.6654 C 0 0 0 0 0 0 2.0717 0.7020 -0.7162 C 0 0 0 0 0 0 1.7738 2.0311 -0.3734 C 0 0 0 0 0 0 0.4703 2.3802 0.0266 C 0 0 0 0 0 0 -0.5539 1.4013 0.0815 C 0 0 0 0 0 0 -1.8438 1.6761 0.4814 O 0 0 0 0 0 0 -2.1161 2.9419 1.0637 C 0 0 0 0 0 0 3.9428 0.1955 -1.2795 Br 0 0 0 0 0 0 -0.5012 -5.5974 -4.4765 H 0 0 0 0 0 0 -2.1385 -5.1933 -4.9798 H 0 0 0 0 0 0 -0.7467 -4.2649 -5.5812 H 0 0 0 0 0 0 -0.7496 -5.2902 -2.0886 H 0 0 0 0 0 0 -1.4373 -1.6679 -5.6642 H 0 0 0 0 0 0 -2.6144 -2.9552 -5.6027 H 0 0 0 0 0 0 -2.5105 0.3961 -6.2641 H 0 0 0 0 0 0 -4.5153 1.8867 -6.1400 H 0 0 0 0 0 0 -6.5014 1.1256 -4.8056 H 0 0 0 0 0 0 -6.3966 -1.0955 -3.6611 H 0 0 0 0 0 0 -1.2105 -3.3782 3.2944 H 0 0 0 0 0 0 -0.9524 -4.7941 2.3670 H 0 0 0 0 0 0 1.3153 -1.2944 -0.9262 H 0 0 0 0 0 0 2.5490 2.7816 -0.4144 H 0 0 0 0 0 0 0.2809 3.4103 0.2852 H 0 0 0 0 0 0 -1.4717 3.1335 1.9230 H 0 0 0 0 0 0 -2.0027 3.7470 0.3367 H 0 0 0 0 0 0 -3.1472 2.9595 1.4162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 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 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03892957 > 16_R_5_18_24_17 > 3.95426 > 0.000113762 > 1 > 16_R_5_18_24_17 $$$$ ZINC03918587 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -9.1681 5.0919 -5.3192 C 0 0 0 0 0 0 -8.3433 4.3874 -6.2096 C 0 0 0 0 0 0 -7.2800 3.6038 -5.7177 C 0 0 0 0 0 0 -6.4670 2.9122 -6.6355 C 0 0 0 0 0 0 -5.4103 2.1326 -6.1439 C 0 0 0 0 0 0 -5.2153 2.0673 -4.7600 C 0 0 0 0 0 0 -6.0041 2.7047 -3.8708 N 0 0 0 0 0 0 -7.0125 3.4995 -4.3206 C 0 0 0 0 0 0 -7.8610 4.2283 -3.4388 C 0 0 0 0 0 0 -8.9221 5.0152 -3.9383 C 0 0 0 0 0 0 -7.6364 4.2770 -1.6546 S 0 0 0 0 0 0 -8.3305 5.4556 -1.1247 O 0 0 0 0 0 0 -6.2388 4.0206 -1.2754 O 0 0 0 0 0 0 -8.5422 2.9327 -1.0801 N 0 0 2 0 0 0 -8.0952 1.5473 -1.2636 C 0 0 0 0 0 0 -7.1822 1.0986 -0.1016 C 0 0 0 0 0 0 -5.1676 1.9229 1.0999 C 0 0 0 0 0 0 -3.8390 2.6768 0.9141 C 0 0 0 0 0 0 -2.8821 1.9154 -0.0211 C 0 0 0 0 0 0 -3.5937 1.6050 -1.3486 C 0 0 0 0 0 0 -4.9187 0.8630 -1.1101 C 0 0 0 0 0 0 -1.6015 2.6655 -0.2468 C 0 0 0 0 0 0 -1.4729 3.9427 -0.7364 C 0 0 0 0 0 0 -0.1288 4.2704 -0.7973 N 0 0 0 0 0 0 0.2182 5.1635 -1.1204 H 0 0 0 0 0 0 0.6520 3.2245 -0.3560 C 0 0 0 0 0 0 -0.2631 2.1895 -0.0002 C 0 0 0 0 0 0 0.2887 0.9826 0.4901 C 0 0 0 0 0 0 1.6807 0.8158 0.6193 C 0 0 0 0 0 0 2.5590 1.8554 0.2609 C 0 0 0 0 0 0 2.0431 3.0697 -0.2306 C 0 0 0 0 0 0 2.1722 -0.3523 1.0903 F 0 0 0 0 0 0 -9.9797 5.7028 -5.6957 H 0 0 0 0 0 0 -8.5293 4.4570 -7.2729 H 0 0 0 0 0 0 -6.6435 2.9814 -7.7000 H 0 0 0 0 0 0 -4.7564 1.5978 -6.8207 H 0 0 0 0 0 0 -4.4088 1.4741 -4.3536 H 0 0 0 0 0 0 -9.5465 5.5793 -3.2589 H 0 0 0 0 0 0 -9.5453 3.0904 -1.1969 H 0 0 0 0 0 0 -7.6333 1.4169 -2.2412 H 0 0 0 0 0 0 -8.9846 0.9150 -1.2691 H 0 0 0 0 0 0 -7.1330 0.0089 -0.0607 H 0 0 0 0 0 0 -7.6430 1.4074 0.8388 H 0 0 0 0 0 0 -5.0015 0.9881 1.6384 H 0 0 0 0 0 0 -5.8323 2.5316 1.7156 H 0 0 0 0 0 0 -3.3629 2.8331 1.8840 H 0 0 0 0 0 0 -4.0418 3.6721 0.5143 H 0 0 0 0 0 0 -2.6430 0.9642 0.4576 H 0 0 0 0 0 0 -3.7860 2.5303 -1.8957 H 0 0 0 0 0 0 -2.9424 1.0050 -1.9866 H 0 0 0 0 0 0 -4.7232 -0.1181 -0.6736 H 0 0 0 0 0 0 -5.4089 0.6851 -2.0669 H 0 0 0 0 0 0 -2.2303 4.6510 -1.0468 H 0 0 0 0 0 0 -0.3552 0.1673 0.7749 H 0 0 0 0 0 0 3.6256 1.7137 0.3661 H 0 0 0 0 0 0 2.7154 3.8684 -0.5057 H 0 0 0 0 0 0 -5.8064 1.6466 -0.2130 N 0 3 0 0 0 0 -5.9187 2.5677 -0.6486 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 57 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03918587 > -11.4608 > 0.000126592 > 1 > 14_S_11_15_39 $$$$ ZINC03918965 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.3037 3.4384 1.0835 C 0 0 0 0 0 0 0.6430 2.4232 1.3238 C 0 0 0 0 0 0 0.3276 1.0834 1.0281 C 0 0 0 0 0 0 -0.9370 0.7613 0.4938 C 0 0 0 0 0 0 -1.8835 1.7748 0.2553 C 0 0 0 0 0 0 -1.5722 3.1236 0.5463 C 0 0 0 0 0 0 -2.5441 4.2128 0.3173 C 0 0 0 0 0 0 -3.8740 4.0088 0.2153 C 0 0 0 0 0 0 -4.8049 5.1082 -0.0481 C 0 0 0 0 0 0 -6.0168 4.8944 -0.1006 O 0 0 0 0 0 0 -4.2025 6.4628 -0.2327 C 0 0 0 0 0 0 -4.9508 7.6456 -0.5112 C 0 0 0 0 0 0 -4.2879 8.8829 -0.6516 C 0 0 0 0 0 0 -2.8860 8.9662 -0.5378 C 0 0 0 0 0 0 -2.1490 7.7998 -0.2606 C 0 0 0 0 0 0 -2.7940 6.5566 -0.1123 C 0 0 0 0 0 0 -1.9990 5.4633 0.1470 O 0 0 0 0 0 0 -0.8020 7.8685 -0.1369 F 0 0 0 0 0 0 -2.1696 10.2989 -0.6849 C 0 0 0 0 0 0 -2.5011 10.9625 -1.9027 O 0 0 0 0 0 0 -3.1488 12.1309 -1.8843 C 0 0 0 0 0 0 -3.4357 12.7999 -0.8910 O 0 0 0 0 0 0 -3.5875 12.5880 -3.2715 C 0 0 0 0 0 0 -6.0464 12.8465 -3.0779 C 0 0 0 0 0 0 -7.1674 13.8265 -2.6912 C 0 0 0 0 0 0 -7.1613 15.0625 -3.6021 C 0 0 0 0 0 0 -5.7738 15.7201 -3.5978 C 0 0 0 0 0 0 -4.6753 14.7067 -3.9654 C 0 0 0 0 0 0 -5.0188 9.9986 -0.9139 F 0 0 0 0 0 0 -6.2876 7.6581 -0.6610 N 0 0 0 0 0 0 -1.2444 -0.5280 0.2115 F 0 0 0 0 0 0 1.2216 0.1103 1.2493 N 0 0 0 0 0 0 -0.0451 4.4613 1.3174 H 0 0 0 0 0 0 1.6092 2.6826 1.7312 H 0 0 0 0 0 0 -2.8348 1.4895 -0.1650 H 0 0 0 0 0 0 -4.3088 3.0292 0.3391 H 0 0 0 0 0 0 -2.3913 10.9052 0.1946 H 0 0 0 0 0 0 -1.0913 10.1395 -0.6771 H 0 0 0 0 0 0 -2.7410 13.0887 -3.7426 H 0 0 0 0 0 0 -3.8683 11.7389 -3.8963 H 0 0 0 0 0 0 -6.2419 12.4294 -4.0679 H 0 0 0 0 0 0 -6.0474 12.0074 -2.3793 H 0 0 0 0 0 0 -7.0524 14.1340 -1.6500 H 0 0 0 0 0 0 -8.1363 13.3271 -2.7517 H 0 0 0 0 0 0 -7.9179 15.7771 -3.2722 H 0 0 0 0 0 0 -7.4356 14.7770 -4.6194 H 0 0 0 0 0 0 -5.5733 16.1493 -2.6142 H 0 0 0 0 0 0 -5.7594 16.5567 -4.2991 H 0 0 0 0 0 0 -3.7005 15.1927 -3.8926 H 0 0 0 0 0 0 -4.7925 14.3879 -5.0032 H 0 0 0 0 0 0 -6.8131 6.8125 -0.4480 H 0 0 0 0 0 0 -6.8003 8.5253 -0.5845 H 0 0 0 0 0 0 0.9237 -0.8499 1.1306 H 0 0 0 0 0 0 2.0402 0.2576 1.8200 H 0 0 0 0 0 0 -4.7204 13.5227 -3.0690 N 0 3 0 0 0 0 -4.5710 13.8488 -2.1174 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 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 30 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 55 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03918965 > 27.556 > 0.000123218 > 1 $$$$ ZINC03926808 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -12.7023 0.6716 -7.3891 C 0 0 0 0 0 0 -12.3996 0.2130 -5.9734 C 0 0 0 0 0 0 -11.2728 0.7227 -5.2940 C 0 0 0 0 0 0 -10.9769 0.3046 -3.9792 C 0 0 0 0 0 0 -11.8183 -0.6356 -3.3316 C 0 0 0 0 0 0 -12.9420 -1.1413 -4.0153 C 0 0 0 0 0 0 -13.2358 -0.7243 -5.3272 C 0 0 0 0 0 0 -14.6249 -1.3696 -6.1224 Cl 0 0 0 0 0 0 -11.5446 -1.1809 -1.7136 Cl 0 0 0 0 0 0 -9.5007 1.0085 -3.2078 S 0 0 0 0 0 0 -8.6072 1.5274 -4.2509 O 0 0 0 0 0 0 -8.9105 0.1337 -2.1847 O 0 0 0 0 0 0 -10.0449 2.4037 -2.3433 N 0 0 1 0 0 0 -11.0117 2.2032 -1.2493 C 0 0 0 0 0 0 -9.0758 3.5005 -2.1366 C 0 0 0 0 0 0 -8.0438 3.1821 -1.0253 C 0 0 0 0 0 0 -6.0856 2.4288 -2.3844 C 0 0 0 0 0 0 -5.2403 1.1958 -2.7351 C 0 0 0 0 0 0 -4.6206 0.6541 -1.5294 N 0 0 0 0 0 0 -5.6634 0.1910 -0.6205 C 0 0 0 0 0 0 -6.5496 1.3784 -0.1914 C 0 0 0 0 0 0 -3.3115 0.9427 -1.1710 C 0 0 0 0 0 0 -2.6680 0.1632 -0.2962 N 0 0 0 0 0 0 -3.0098 -0.7043 0.0777 H 0 0 0 0 0 0 -1.4113 0.7203 -0.1291 C 0 0 0 0 0 0 -0.2799 0.3754 0.6306 C 0 0 0 0 0 0 0.8626 1.1975 0.5591 C 0 0 0 0 0 0 0.8630 2.3446 -0.2630 C 0 0 0 0 0 0 -0.2779 2.6818 -1.0229 C 0 0 0 0 0 0 -1.4325 1.8745 -0.9704 C 0 0 0 0 0 0 -2.6546 2.0044 -1.6139 N 0 0 0 0 0 0 -12.7027 -0.1788 -8.0723 H 0 0 0 0 0 0 -13.6845 1.1438 -7.4350 H 0 0 0 0 0 0 -11.9658 1.3907 -7.7487 H 0 0 0 0 0 0 -10.6251 1.4377 -5.7808 H 0 0 0 0 0 0 -13.5899 -1.8568 -3.5293 H 0 0 0 0 0 0 -11.9190 1.7312 -1.6271 H 0 0 0 0 0 0 -10.5954 1.5588 -0.4736 H 0 0 0 0 0 0 -11.3080 3.1520 -0.7997 H 0 0 0 0 0 0 -9.6269 4.4019 -1.8627 H 0 0 0 0 0 0 -8.5924 3.7513 -3.0814 H 0 0 0 0 0 0 -8.5780 2.9438 -0.1045 H 0 0 0 0 0 0 -7.4558 4.0740 -0.8006 H 0 0 0 0 0 0 -5.4398 3.2174 -1.9927 H 0 0 0 0 0 0 -6.5390 2.8192 -3.2950 H 0 0 0 0 0 0 -4.4680 1.4670 -3.4583 H 0 0 0 0 0 0 -5.8492 0.4301 -3.2196 H 0 0 0 0 0 0 -6.2602 -0.5828 -1.1079 H 0 0 0 0 0 0 -5.2203 -0.2752 0.2606 H 0 0 0 0 0 0 -5.9633 2.0847 0.3998 H 0 0 0 0 0 0 -7.3540 1.0134 0.4494 H 0 0 0 0 0 0 -0.2738 -0.5027 1.2591 H 0 0 0 0 0 0 1.7462 0.9493 1.1337 H 0 0 0 0 0 0 1.7466 2.9674 -0.3130 H 0 0 0 0 0 0 -0.2718 3.5568 -1.6543 H 0 0 0 0 0 0 -7.1210 2.0709 -1.3770 N 0 3 0 0 0 0 -7.6981 1.3531 -1.8113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 56 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03926808 > -14.4672 > 0.000132573 > 1 > 13_S_10_15_14 $$$$ ZINC03926808 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -13.1999 -1.6084 -6.3835 C 0 0 0 0 0 0 -12.8677 -1.2020 -4.9584 C 0 0 0 0 0 0 -11.6696 -0.5087 -4.6841 C 0 0 0 0 0 0 -11.3465 -0.1257 -3.3648 C 0 0 0 0 0 0 -12.2344 -0.4373 -2.3031 C 0 0 0 0 0 0 -13.4288 -1.1306 -2.5832 C 0 0 0 0 0 0 -13.7485 -1.5138 -3.8991 C 0 0 0 0 0 0 -15.2239 -2.3591 -4.1926 Cl 0 0 0 0 0 0 -11.9348 0.0222 -0.6632 Cl 0 0 0 0 0 0 -9.7772 0.7437 -3.1233 S 0 0 0 0 0 0 -8.9024 0.4759 -4.2739 O 0 0 0 0 0 0 -9.2267 0.5499 -1.7746 O 0 0 0 0 0 0 -10.1579 2.4264 -3.2296 N 0 0 1 0 0 0 -11.1981 2.9525 -2.3258 C 0 0 0 0 0 0 -9.0388 3.3509 -3.4870 C 0 0 0 0 0 0 -8.1831 3.6195 -2.2181 C 0 0 0 0 0 0 -5.8997 4.0139 -1.3728 C 0 0 0 0 0 0 -4.3921 3.7187 -1.5436 C 0 0 0 0 0 0 -4.0859 2.2825 -1.5806 N 0 0 0 0 0 0 -4.9511 1.5122 -2.4835 C 0 0 0 0 0 0 -6.4505 1.8248 -2.3050 C 0 0 0 0 0 0 -2.9627 1.7510 -1.0247 C 0 0 0 0 0 0 -2.6286 0.4331 -1.0356 N 0 0 0 0 0 0 -3.1704 -0.3115 -1.4517 H 0 0 0 0 0 0 -1.4124 0.2749 -0.3700 C 0 0 0 0 0 0 -0.6475 -0.8586 -0.1080 C 0 0 0 0 0 0 0.5558 -0.6588 0.6031 C 0 0 0 0 0 0 0.9581 0.6259 1.0245 C 0 0 0 0 0 0 0.1752 1.7696 0.7544 C 0 0 0 0 0 0 -1.0099 1.5626 0.0531 C 0 0 0 0 0 0 -14.1400 -1.1544 -6.6998 H 0 0 0 0 0 0 -12.4246 -1.3002 -7.0852 H 0 0 0 0 0 0 -13.3067 -2.6917 -6.4551 H 0 0 0 0 0 0 -10.9890 -0.2685 -5.4881 H 0 0 0 0 0 0 -14.1124 -1.3708 -1.7813 H 0 0 0 0 0 0 -12.1480 2.4478 -2.5053 H 0 0 0 0 0 0 -10.9281 2.7941 -1.2807 H 0 0 0 0 0 0 -11.3681 4.0174 -2.4900 H 0 0 0 0 0 0 -9.4467 4.2903 -3.8658 H 0 0 0 0 0 0 -8.4362 2.9579 -4.3072 H 0 0 0 0 0 0 -8.5832 3.1059 -1.3420 H 0 0 0 0 0 0 -8.2813 4.6826 -1.9901 H 0 0 0 0 0 0 -6.2140 3.7388 -0.3633 H 0 0 0 0 0 0 -6.0652 5.0894 -1.4651 H 0 0 0 0 0 0 -3.8560 4.2134 -0.7325 H 0 0 0 0 0 0 -4.0270 4.1730 -2.4673 H 0 0 0 0 0 0 -4.6507 1.7249 -3.5118 H 0 0 0 0 0 0 -4.8131 0.4383 -2.3520 H 0 0 0 0 0 0 -6.8026 1.4142 -1.3564 H 0 0 0 0 0 0 -6.9870 1.3092 -3.0942 H 0 0 0 0 0 0 -0.9322 -1.8554 -0.4201 H 0 0 0 0 0 0 1.1893 -1.5089 0.8329 H 0 0 0 0 0 0 1.8910 0.7316 1.5678 H 0 0 0 0 0 0 0.5083 2.7436 1.0893 H 0 0 0 0 0 0 -6.7356 3.2815 -2.3598 N 0 3 0 0 0 0 -6.4506 3.5992 -3.2756 H 0 0 0 0 0 0 -1.9980 2.4524 -0.3716 N 0 3 0 0 0 0 -1.9873 3.4518 -0.2260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 57 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 57 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03926808 > 102.703 > 8.73442e-05 > 1 > 13_S_10_15_14 $$$$ ZINC03933204 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.8488 5.3692 -0.5606 C 0 0 0 0 0 0 3.9709 6.2719 0.0099 C 0 0 0 0 0 0 4.6919 5.4846 1.1304 C 0 0 0 0 0 0 4.9763 6.5973 -1.1268 C 0 0 0 0 0 0 5.5622 5.3987 -1.7141 N 0 0 0 0 0 0 6.4483 5.4124 -2.7143 C 0 0 0 0 0 0 6.8280 6.4463 -3.2582 O 0 0 0 0 0 0 6.9021 4.0637 -3.1951 C 0 0 0 0 0 0 7.2198 3.8778 -4.5590 C 0 0 0 0 0 0 7.6613 2.6236 -5.0261 C 0 0 0 0 0 0 7.7990 1.5476 -4.1300 C 0 0 0 0 0 0 7.5011 1.7268 -2.7662 C 0 0 0 0 0 0 7.0588 2.9804 -2.2973 C 0 0 0 0 0 0 8.4305 -0.2501 -4.7967 Br 0 0 0 0 0 0 3.3136 7.5937 0.5344 C 0 0 2 0 0 0 2.7008 7.9657 -0.2893 H 0 0 0 0 0 0 4.2425 8.7842 0.8979 C 0 0 2 0 0 0 4.8168 9.0980 0.0258 H 0 0 0 0 0 0 5.2198 8.5830 2.0541 C 0 0 0 0 0 0 5.3053 9.9529 2.7338 C 0 0 0 0 0 0 4.4232 10.8059 2.0146 O 0 0 0 0 0 0 3.4454 10.0072 1.3628 C 0 0 2 0 0 0 3.0422 10.5513 0.5081 H 0 0 0 0 0 0 2.2763 9.6479 2.2751 C 0 0 0 0 0 0 1.6696 10.6549 3.0526 C 0 0 0 0 0 0 0.5887 10.3545 3.9126 C 0 0 0 0 0 0 0.1223 9.0206 3.9785 C 0 0 0 0 0 0 0.7212 8.0092 3.2021 C 0 0 0 0 0 0 1.7950 8.3190 2.3462 C 0 0 0 0 0 0 2.3654 7.3462 1.6134 N 0 0 0 0 0 0 -0.0407 11.4134 4.7284 N 0 3 0 0 0 0 0.3873 12.5581 4.6239 O 0 0 0 0 0 0 -0.9644 11.0975 5.4718 O 0 5 0 0 0 0 3.2297 4.4271 -0.9541 H 0 0 0 0 0 0 2.1094 5.1088 0.1965 H 0 0 0 0 0 0 2.3176 5.8664 -1.3732 H 0 0 0 0 0 0 5.5982 5.9869 1.4629 H 0 0 0 0 0 0 4.0565 5.3414 2.0043 H 0 0 0 0 0 0 4.9941 4.4921 0.7970 H 0 0 0 0 0 0 5.7954 7.2134 -0.7527 H 0 0 0 0 0 0 4.4868 7.1758 -1.9131 H 0 0 0 0 0 0 5.2621 4.5048 -1.3625 H 0 0 0 0 0 0 7.1238 4.7038 -5.2506 H 0 0 0 0 0 0 7.8989 2.4857 -6.0707 H 0 0 0 0 0 0 7.6207 0.8998 -2.0817 H 0 0 0 0 0 0 6.8561 3.1033 -1.2435 H 0 0 0 0 0 0 6.1949 8.2424 1.7063 H 0 0 0 0 0 0 4.8408 7.8521 2.7689 H 0 0 0 0 0 0 6.3170 10.3592 2.7181 H 0 0 0 0 0 0 4.9838 9.8875 3.7742 H 0 0 0 0 0 0 2.0494 11.6648 2.9899 H 0 0 0 0 0 0 -0.7017 8.7685 4.6304 H 0 0 0 0 0 0 0.3486 6.9976 3.2701 H 0 0 0 0 0 0 1.9966 6.4092 1.6871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 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 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03933204 > 15_S_30_2_17_16 > 17_S_22_15_19_18 > 22_S_21_24_17_23 > 21.9674 > 8.92218e-05 > 1 > 15_S_30_2_17_16 > 17_S_22_15_19_18 > 22_S_21_24_17_23 $$$$ ZINC03936160 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.7414 3.4970 -2.3823 C 0 0 0 0 0 0 1.3323 2.8999 -1.2369 O 0 0 0 0 0 0 1.0818 1.5104 -1.1219 C 0 0 2 0 0 0 1.1883 0.9859 -2.0746 H 0 0 0 0 0 0 -0.2955 1.2425 -0.5090 C 0 0 0 0 0 0 -0.1793 0.0542 0.3377 N 0 0 0 0 0 0 1.2371 -0.2762 0.4627 C 0 0 0 0 0 0 2.0236 0.9134 -0.0860 C 0 0 1 0 0 0 2.2234 1.6324 0.7115 H 0 0 0 0 0 0 3.2260 0.4720 -0.6688 O 0 0 0 0 0 0 -1.2322 -0.5583 0.9438 C 0 0 0 0 0 0 -1.2212 -1.8332 1.5824 C 0 0 0 0 0 0 -2.4100 -2.3204 2.1696 C 0 0 0 0 0 0 -3.6014 -1.5621 2.1265 C 0 0 0 0 0 0 -3.5702 -0.3072 1.4744 C 0 0 0 0 0 0 -4.7836 0.6148 1.3345 C 0 0 0 0 0 0 -4.4818 1.8744 0.5341 C 0 0 0 0 0 0 -3.9983 3.0305 1.1851 C 0 0 0 0 0 0 -3.6660 4.1758 0.4365 C 0 0 0 0 0 0 -3.8176 4.1720 -0.9631 C 0 0 0 0 0 0 -4.3056 3.0239 -1.6153 C 0 0 0 0 0 0 -4.6380 1.8768 -0.8693 C 0 0 0 0 0 0 -4.8194 -2.0961 2.7296 C 0 0 0 0 0 0 -5.8223 -2.6097 3.2062 C 0 0 0 0 0 0 -7.0053 -3.3342 3.7261 C 0 0 1 0 0 0 -7.0867 -3.2996 5.2923 C 0 0 0 0 0 0 -9.4424 -3.9571 5.1452 C 0 0 0 0 0 0 -9.5047 -3.7617 3.6071 C 0 0 0 0 0 0 -8.3630 -2.8104 3.1590 C 0 0 0 0 0 0 -8.6813 -1.4337 3.7985 C 0 0 0 0 0 0 -8.8359 -1.5961 5.3375 C 0 0 0 0 0 0 -6.8720 -4.6916 3.3692 O 0 0 0 0 0 0 0.1688 -2.8560 1.6611 Cl 0 0 0 0 0 0 1.1257 3.0533 -3.3020 H 0 0 0 0 0 0 -0.3448 3.3982 -2.3730 H 0 0 0 0 0 0 0.9790 4.5609 -2.4031 H 0 0 0 0 0 0 -1.0501 1.1141 -1.2862 H 0 0 0 0 0 0 -0.5946 2.0873 0.1137 H 0 0 0 0 0 0 1.5254 -0.4806 1.4945 H 0 0 0 0 0 0 1.4421 -1.1679 -0.1323 H 0 0 0 0 0 0 3.6898 1.2247 -1.0161 H 0 0 0 0 0 0 -2.3970 -3.2907 2.6456 H 0 0 0 0 0 0 -5.5986 0.0735 0.8510 H 0 0 0 0 0 0 -5.1412 0.8974 2.3258 H 0 0 0 0 0 0 -3.8762 3.0512 2.2592 H 0 0 0 0 0 0 -3.3031 5.0653 0.9339 H 0 0 0 0 0 0 -3.5735 5.0569 -1.5356 H 0 0 0 0 0 0 -4.4342 3.0309 -2.6893 H 0 0 0 0 0 0 -5.0119 1.0037 -1.3862 H 0 0 0 0 0 0 -6.7645 -4.2475 5.7296 H 0 0 0 0 0 0 -6.4163 -2.5466 5.7127 H 0 0 0 0 0 0 -10.4328 -3.8261 5.5857 H 0 0 0 0 0 0 -9.1322 -4.9763 5.3861 H 0 0 0 0 0 0 -10.4720 -3.3447 3.3200 H 0 0 0 0 0 0 -9.4482 -4.7276 3.1019 H 0 0 0 0 0 0 -8.3418 -2.7318 2.0698 H 0 0 0 0 0 0 -7.9021 -0.7058 3.5677 H 0 0 0 0 0 0 -9.5995 -1.0217 3.3748 H 0 0 0 0 0 0 -9.8626 -1.3808 5.6416 H 0 0 0 0 0 0 -8.2061 -0.8761 5.8636 H 0 0 0 0 0 0 -7.1736 -4.8318 2.4800 H 0 0 0 0 0 0 -2.4059 0.1166 0.9315 N 0 3 0 0 0 0 -2.4447 1.0345 0.4758 H 0 0 0 0 0 0 -8.4768 -2.9871 5.7377 N 0 3 0 0 0 0 -8.5204 -3.0690 6.7454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 62 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 62 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 3 0 0 0 24 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 64 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 64 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 64 1 0 0 0 32 61 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M CHG 2 62 1 64 1 M END > ZINC03936160 > 3_R_2_8_5_4 > 8_R_10_3_7_9 > 25_R_32_26_24_29 > 137.188 > 7.67322e-05 > 1 > 3_R_2_8_5_4 > 8_R_10_3_7_9 > 25_R_32_26_24_29 $$$$ ZINC03937787 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.4533 2.6220 -2.7894 C 0 0 0 0 0 0 -0.7661 2.2484 -1.6189 C 0 0 0 0 0 0 -1.2144 1.1631 -0.8336 C 0 0 0 0 0 0 -2.3695 0.4624 -1.2459 C 0 0 0 0 0 0 -3.0560 0.8334 -2.4174 C 0 0 0 0 0 0 -2.5983 1.9120 -3.2037 C 0 0 0 0 0 0 -3.2407 2.3095 -4.3195 N 0 0 0 0 0 0 -3.8776 1.6712 -5.3553 C 0 0 0 0 0 0 -4.0335 0.3598 -5.2997 N 0 0 0 0 0 0 -4.6472 -0.2136 -6.3494 C 0 0 0 0 0 0 -5.0841 0.5082 -7.4759 C 0 0 0 0 0 0 -4.8838 1.9074 -7.3885 C 0 0 0 0 0 0 -4.2642 2.4713 -6.3318 N 0 0 0 0 0 0 -5.2816 2.7516 -8.3587 N 0 0 0 0 0 0 -5.2302 4.2059 -8.3294 C 0 0 0 0 0 0 -5.7632 4.8728 -9.5869 C 0 0 0 0 0 0 -4.9162 5.6789 -10.3812 C 0 0 0 0 0 0 -5.4135 6.3009 -11.5424 C 0 0 0 0 0 0 -6.7600 6.1278 -11.9155 C 0 0 0 0 0 0 -7.6112 5.3346 -11.1236 C 0 0 0 0 0 0 -7.1167 4.7103 -9.9607 C 0 0 0 0 0 0 -7.9482 3.9567 -9.2011 F 0 0 0 0 0 0 -8.9073 5.1770 -11.4819 F 0 0 0 0 0 0 -3.6199 5.8647 -10.0365 F 0 0 0 0 0 0 -5.7768 -0.1732 -8.6305 C 0 0 0 0 0 0 -6.6662 0.3850 -9.2622 O 0 0 0 0 0 0 -5.3550 -1.3815 -9.0028 N 0 0 0 0 0 0 -0.5558 0.8050 0.2933 N 0 0 0 0 0 0 0.8993 0.8646 0.4505 C 0 0 0 0 0 0 1.2897 1.5813 1.7563 C 0 0 0 0 0 0 0.6728 0.9301 2.8623 O 0 0 0 0 0 0 -0.7474 0.9647 2.7613 C 0 0 0 0 0 0 -1.2110 0.2463 1.4780 C 0 0 0 0 0 0 -1.0867 3.4587 -3.3653 H 0 0 0 0 0 0 0.0975 2.8234 -1.3230 H 0 0 0 0 0 0 -2.7355 -0.3801 -0.6799 H 0 0 0 0 0 0 -3.9368 0.2791 -2.7056 H 0 0 0 0 0 0 -3.1059 3.2793 -4.5505 H 0 0 0 0 0 0 -4.7775 -1.2842 -6.2890 H 0 0 0 0 0 0 -5.9031 2.3212 -9.0384 H 0 0 0 0 0 0 -5.8103 4.5590 -7.4757 H 0 0 0 0 0 0 -4.1999 4.5156 -8.1493 H 0 0 0 0 0 0 -4.7569 6.9120 -12.1440 H 0 0 0 0 0 0 -7.1439 6.6040 -12.8053 H 0 0 0 0 0 0 -4.5755 -1.8512 -8.5721 H 0 0 0 0 0 0 -5.8238 -1.7978 -9.7951 H 0 0 0 0 0 0 1.2822 -0.1566 0.4734 H 0 0 0 0 0 0 1.3846 1.3436 -0.3990 H 0 0 0 0 0 0 0.9980 2.6324 1.7249 H 0 0 0 0 0 0 2.3714 1.5552 1.8894 H 0 0 0 0 0 0 -1.0963 1.9987 2.7703 H 0 0 0 0 0 0 -1.1767 0.4792 3.6378 H 0 0 0 0 0 0 -2.2955 0.3316 1.4044 H 0 0 0 0 0 0 -0.9796 -0.8176 1.5428 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 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 39 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03937787 > -75.4026 > 5.28128e-05 > 1 $$$$ ZINC03937789 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.3425 2.5420 -2.8511 C 0 0 0 0 0 0 -0.6734 2.1637 -1.6716 C 0 0 0 0 0 0 -1.2016 1.1571 -0.8329 C 0 0 0 0 0 0 -2.4180 0.5406 -1.2011 C 0 0 0 0 0 0 -3.0866 0.9163 -2.3813 C 0 0 0 0 0 0 -2.5495 1.9152 -3.2209 C 0 0 0 0 0 0 -3.1708 2.3162 -4.3475 N 0 0 0 0 0 0 -3.8765 1.6902 -5.3455 C 0 0 0 0 0 0 -4.1485 0.4019 -5.2264 N 0 0 0 0 0 0 -4.8273 -0.1622 -6.2404 C 0 0 0 0 0 0 -5.2149 0.5430 -7.3953 C 0 0 0 0 0 0 -4.8857 1.9200 -7.3765 C 0 0 0 0 0 0 -4.2041 2.4755 -6.3551 N 0 0 0 0 0 0 -5.2256 2.7489 -8.3804 N 0 0 0 0 0 0 -5.0017 4.1840 -8.4632 C 0 0 0 0 0 0 -5.6358 4.8512 -9.6735 C 0 0 0 0 0 0 -6.8344 4.3521 -10.2343 C 0 0 0 0 0 0 -7.4144 4.9870 -11.3494 C 0 0 0 0 0 0 -6.8059 6.1269 -11.9078 C 0 0 0 0 0 0 -5.6187 6.6354 -11.3465 C 0 0 0 0 0 0 -5.0368 6.0027 -10.2314 C 0 0 0 0 0 0 -3.8996 6.5085 -9.6987 F 0 0 0 0 0 0 -8.8737 4.3712 -12.0302 Cl 0 0 0 0 0 0 -5.9878 -0.1224 -8.5085 C 0 0 0 0 0 0 -6.8168 0.4947 -9.1684 O 0 0 0 0 0 0 -5.7018 -1.3872 -8.8164 N 0 0 0 0 0 0 -0.5604 0.7946 0.3025 N 0 0 0 0 0 0 0.8964 0.7389 0.4438 C 0 0 0 0 0 0 1.3622 1.4835 1.7086 C 0 0 0 0 0 0 0.7074 0.9413 2.8511 O 0 0 0 0 0 0 -0.7062 1.0898 2.7609 C 0 0 0 0 0 0 -1.2445 0.3510 1.5191 C 0 0 0 0 0 0 -0.9138 3.3177 -3.4682 H 0 0 0 0 0 0 0.2401 2.6751 -1.4111 H 0 0 0 0 0 0 -2.8466 -0.2412 -0.5933 H 0 0 0 0 0 0 -4.0155 0.4273 -2.6346 H 0 0 0 0 0 0 -2.9556 3.2592 -4.6242 H 0 0 0 0 0 0 -5.0532 -1.2124 -6.1268 H 0 0 0 0 0 0 -5.8190 2.3217 -9.0843 H 0 0 0 0 0 0 -5.3904 4.6586 -7.5610 H 0 0 0 0 0 0 -3.9255 4.3631 -8.4701 H 0 0 0 0 0 0 -7.3233 3.4856 -9.8131 H 0 0 0 0 0 0 -7.2534 6.6120 -12.7626 H 0 0 0 0 0 0 -5.1510 7.5129 -11.7674 H 0 0 0 0 0 0 -4.9754 -1.9161 -8.3619 H 0 0 0 0 0 0 -6.2195 -1.7931 -9.5833 H 0 0 0 0 0 0 1.1928 -0.3086 0.5144 H 0 0 0 0 0 0 1.4091 1.1329 -0.4330 H 0 0 0 0 0 0 1.1588 2.5526 1.6274 H 0 0 0 0 0 0 2.4395 1.3731 1.8333 H 0 0 0 0 0 0 -0.9677 2.1486 2.7215 H 0 0 0 0 0 0 -1.1631 0.6854 3.6643 H 0 0 0 0 0 0 -2.3191 0.5228 1.4511 H 0 0 0 0 0 0 -1.1014 -0.7242 1.6346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 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 38 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03937789 > -86.0181 > 6.6319e-05 > 1 $$$$ ZINC03937796 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.7559 -0.1334 5.0714 C 0 0 0 0 0 0 1.6251 0.3323 3.7496 C 0 0 0 0 0 0 2.4421 1.3799 3.2670 C 0 0 0 0 0 0 3.3895 1.9534 4.1458 C 0 0 0 0 0 0 3.5197 1.4899 5.4686 C 0 0 0 0 0 0 2.7108 0.4365 5.9399 C 0 0 0 0 0 0 2.8507 0.0314 7.2175 N 0 0 0 0 0 0 2.8108 -1.1792 7.8647 C 0 0 0 0 0 0 2.4747 -2.2595 7.1808 N 0 0 0 0 0 0 2.4680 -3.4190 7.8612 C 0 0 0 0 0 0 2.8238 -3.5181 9.2192 C 0 0 0 0 0 0 3.1311 -2.2808 9.8355 C 0 0 0 0 0 0 3.1389 -1.1241 9.1425 N 0 0 0 0 0 0 3.4502 -2.1892 11.1397 N 0 0 0 0 0 0 3.7584 -0.9823 11.8919 C 0 0 0 0 0 0 4.0848 -1.2290 13.3559 C 0 0 0 0 0 0 3.2768 -0.6677 14.3707 C 0 0 0 0 0 0 3.5822 -0.8928 15.7266 C 0 0 0 0 0 0 4.6991 -1.6741 16.0792 C 0 0 0 0 0 0 5.5139 -2.2273 15.0738 C 0 0 0 0 0 0 5.2112 -2.0042 13.7154 C 0 0 0 0 0 0 6.0102 -2.5347 12.7577 F 0 0 0 0 0 0 6.5915 -2.9719 15.4170 F 0 0 0 0 0 0 2.2025 0.0930 14.0535 F 0 0 0 0 0 0 2.7946 -4.8386 9.9490 C 0 0 0 0 0 0 2.4721 -4.9104 11.1293 O 0 0 0 0 0 0 3.1957 -5.9322 9.3015 N 0 0 0 0 0 0 2.3153 1.8283 1.9929 N 0 0 0 0 0 0 1.0067 1.8336 1.3301 C 0 0 0 0 0 0 0.7898 2.9864 0.3357 C 0 0 0 0 0 0 1.4159 2.7360 -1.0433 C 0 0 0 0 0 0 2.8252 2.8856 -1.0326 O 0 0 0 0 0 0 3.5127 1.9322 -0.2374 C 0 0 0 0 0 0 3.4801 2.3270 1.2498 C 0 0 0 0 0 0 1.1148 -0.9337 5.4101 H 0 0 0 0 0 0 0.8958 -0.1390 3.1091 H 0 0 0 0 0 0 4.0171 2.7692 3.8213 H 0 0 0 0 0 0 4.2517 1.9525 6.1138 H 0 0 0 0 0 0 3.2148 0.7356 7.8366 H 0 0 0 0 0 0 2.1827 -4.2936 7.2950 H 0 0 0 0 0 0 3.3104 -3.0492 11.6617 H 0 0 0 0 0 0 4.6110 -0.4873 11.4253 H 0 0 0 0 0 0 2.9176 -0.2929 11.8043 H 0 0 0 0 0 0 2.9555 -0.4624 16.4938 H 0 0 0 0 0 0 4.9352 -1.8483 17.1184 H 0 0 0 0 0 0 3.5502 -5.9162 8.3592 H 0 0 0 0 0 0 3.1910 -6.7949 9.8272 H 0 0 0 0 0 0 0.2356 1.9193 2.0976 H 0 0 0 0 0 0 0.8422 0.8735 0.8389 H 0 0 0 0 0 0 1.1267 3.9362 0.7525 H 0 0 0 0 0 0 -0.2851 3.0941 0.1882 H 0 0 0 0 0 0 1.0212 3.4659 -1.7505 H 0 0 0 0 0 0 1.1389 1.7538 -1.4290 H 0 0 0 0 0 0 3.1622 0.9129 -0.4079 H 0 0 0 0 0 0 4.5505 1.9551 -0.5706 H 0 0 0 0 0 0 3.5584 3.4096 1.3563 H 0 0 0 0 0 0 4.3801 1.9101 1.7037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 34 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03937796 > -86.4034 > 6.11474e-05 > 1 $$$$ ZINC03939513 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1574 1.0015 0.1273 C 0 0 0 0 0 0 -0.5494 1.4011 1.2913 O 0 0 0 0 0 0 -1.8859 1.0782 1.3966 C 0 0 0 0 0 0 -2.5946 0.3590 0.4006 C 0 0 0 0 0 0 -3.9596 0.0561 0.5625 C 0 0 0 0 0 0 -4.6147 0.4851 1.7538 C 0 0 0 0 0 0 -3.9280 1.2051 2.7468 C 0 0 0 0 0 0 -2.5546 1.5044 2.5708 C 0 0 0 0 0 0 -1.8073 2.2027 3.4948 O 0 0 0 0 0 0 -2.4474 2.6856 4.6657 C 0 0 0 0 0 0 -5.9265 0.0356 1.6154 N 0 0 0 0 0 0 -5.9557 -0.5851 0.4179 C 0 0 0 0 0 0 -4.8240 -0.6217 -0.2775 N 0 0 0 0 0 0 -6.9919 0.1819 2.5293 C 0 0 0 0 0 0 -8.2736 0.4262 2.1046 C 0 0 0 0 0 0 -9.1960 0.5375 3.1996 C 0 0 0 0 0 0 -8.6089 0.3604 4.4302 C 0 0 0 0 0 0 -6.8884 0.0843 4.2675 S 0 0 0 0 0 0 -9.1675 0.4200 5.7997 C 0 0 0 0 0 0 -10.1672 1.0774 6.0602 O 0 0 0 0 0 0 -8.5812 -0.3077 6.7460 N 0 0 0 0 0 0 -10.5203 0.7809 3.0103 O 0 0 0 0 0 0 -10.9996 1.0701 1.7026 C 0 0 0 0 0 0 -12.4794 1.4154 1.6873 C 0 0 0 0 0 0 -13.1961 1.5761 2.8949 C 0 0 0 0 0 0 -14.5661 1.9027 2.8709 C 0 0 0 0 0 0 -15.2282 2.0738 1.6402 C 0 0 0 0 0 0 -14.5176 1.9200 0.4342 C 0 0 0 0 0 0 -13.1476 1.5938 0.4552 C 0 0 0 0 0 0 -12.1565 1.3892 -1.2956 Br 0 0 0 0 0 0 0.1686 -0.0839 0.0210 H 0 0 0 0 0 0 1.1919 1.3357 0.2036 H 0 0 0 0 0 0 -0.2685 1.4504 -0.7710 H 0 0 0 0 0 0 -2.1238 0.0217 -0.5063 H 0 0 0 0 0 0 -4.4672 1.5200 3.6223 H 0 0 0 0 0 0 -1.7220 3.2263 5.2734 H 0 0 0 0 0 0 -3.2544 3.3778 4.4221 H 0 0 0 0 0 0 -2.8399 1.8676 5.2711 H 0 0 0 0 0 0 -6.8546 -1.0496 0.0364 H 0 0 0 0 0 0 -8.5557 0.5315 1.0681 H 0 0 0 0 0 0 -7.7779 -0.8769 6.5385 H 0 0 0 0 0 0 -8.9848 -0.2782 7.6689 H 0 0 0 0 0 0 -10.4534 1.9144 1.2785 H 0 0 0 0 0 0 -10.8453 0.2026 1.0592 H 0 0 0 0 0 0 -12.6986 1.4516 3.8474 H 0 0 0 0 0 0 -15.1065 2.0231 3.7994 H 0 0 0 0 0 0 -16.2790 2.3250 1.6213 H 0 0 0 0 0 0 -15.0210 2.0536 -0.5120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 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 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC03939513 > 4.74576 > 0.000127068 > 1 $$$$ ZINC03939514 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 0.0786 1.3200 -0.0980 C 0 0 0 0 0 0 -0.5409 1.7683 1.0976 O 0 0 0 0 0 0 -0.0554 1.3121 2.3049 C 0 0 0 0 0 0 1.0393 0.4173 2.4166 C 0 0 0 0 0 0 1.4932 -0.0145 3.6771 C 0 0 0 0 0 0 0.8299 0.4715 4.8417 C 0 0 0 0 0 0 -0.2611 1.3529 4.7474 C 0 0 0 0 0 0 -0.7085 1.7787 3.4725 C 0 0 0 0 0 0 -1.7677 2.6419 3.2912 O 0 0 0 0 0 0 -2.4765 3.1016 4.4315 C 0 0 0 0 0 0 1.5048 -0.1242 5.9054 N 0 0 0 0 0 0 2.4602 -0.8823 5.3288 C 0 0 0 0 0 0 2.5262 -0.8746 4.0017 N 0 0 0 0 0 0 1.2574 0.0368 7.2853 C 0 0 0 0 0 0 1.3592 -1.0153 8.1604 C 0 0 0 0 0 0 1.0668 -0.6273 9.5118 C 0 0 0 0 0 0 0.7657 0.7078 9.6445 C 0 0 0 0 0 0 0.8035 1.5147 8.0921 S 0 0 0 0 0 0 0.3789 1.5122 10.8249 C 0 0 0 0 0 0 -0.1748 1.0092 11.7940 O 0 0 0 0 0 0 0.6955 2.8039 10.8318 N 0 0 0 0 0 0 1.1055 -1.5111 10.5446 O 0 0 0 0 0 0 1.3021 -2.8941 10.2762 C 0 0 0 0 0 0 1.2216 -3.7501 11.5308 C 0 0 0 0 0 0 0.8499 -3.1658 12.7688 C 0 0 0 0 0 0 0.7845 -3.9951 13.8989 C 0 0 0 0 0 0 1.0668 -5.3424 13.8265 C 0 0 0 0 0 0 1.4330 -5.9526 12.6177 C 0 0 0 0 0 0 1.5079 -5.1429 11.4613 C 0 0 0 0 0 0 1.9519 -5.8788 9.9615 Cl 0 0 0 0 0 0 0.9272 -5.9040 15.0542 O 0 0 0 0 0 0 0.5420 -4.8601 15.9120 C 0 0 0 0 0 0 0.4585 -3.6680 15.1745 O 0 0 0 0 0 0 0.0027 0.2371 -0.2041 H 0 0 0 0 0 0 1.1274 1.6167 -0.1386 H 0 0 0 0 0 0 -0.4245 1.7708 -0.9533 H 0 0 0 0 0 0 1.5587 0.0375 1.5541 H 0 0 0 0 0 0 -0.7387 1.6820 5.6529 H 0 0 0 0 0 0 -3.2868 3.7557 4.1099 H 0 0 0 0 0 0 -2.9215 2.2736 4.9848 H 0 0 0 0 0 0 -1.8314 3.6781 5.0956 H 0 0 0 0 0 0 3.1578 -1.4654 5.9140 H 0 0 0 0 0 0 1.6201 -2.0205 7.8666 H 0 0 0 0 0 0 1.1786 3.2233 10.0553 H 0 0 0 0 0 0 0.4490 3.3354 11.6518 H 0 0 0 0 0 0 0.5462 -3.2514 9.5749 H 0 0 0 0 0 0 2.2856 -3.0398 9.8265 H 0 0 0 0 0 0 0.6190 -2.1130 12.8535 H 0 0 0 0 0 0 1.6490 -7.0094 12.5744 H 0 0 0 0 0 0 -0.4302 -5.0864 16.3518 H 0 0 0 0 0 0 1.2797 -4.7472 16.7074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 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 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03939514 > 12.2384 > 8.15377e-05 > 1 $$$$ ZINC03943112 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.6062 2.3918 -5.5095 C 0 0 0 0 0 0 2.2554 1.9071 -5.0239 C 0 0 0 0 0 0 2.3136 0.9577 -3.8169 C 0 0 2 0 0 0 1.7455 -0.4281 -4.1313 C 0 0 0 0 0 0 2.5048 -1.3741 -4.3453 O 0 0 0 0 0 0 0.2611 -0.4871 -4.1375 C 0 0 0 0 0 0 -0.4248 0.3788 -3.2375 C 0 0 0 0 0 0 -1.8425 0.4134 -3.2845 C 0 0 0 0 0 0 -2.5579 -0.4328 -4.1488 C 0 0 0 0 0 0 -1.8714 -1.3206 -4.9921 C 0 0 0 0 0 0 -0.4656 -1.3505 -5.0006 C 0 0 0 0 0 0 0.2987 -2.4201 -6.1251 Cl 0 0 0 0 0 0 0.3144 1.2090 -2.3099 N 0 0 0 0 0 0 1.6038 1.5652 -2.5926 C 0 0 0 0 0 0 2.2435 2.3755 -1.9179 O 0 0 0 0 0 0 -0.3537 1.6811 -1.0655 C 0 0 2 0 0 0 -1.2714 1.1127 -0.9344 H 0 0 0 0 0 0 -0.7458 3.1718 -1.1364 C 0 0 0 0 0 0 -1.5622 3.5796 0.0997 C 0 0 0 0 0 0 -0.8109 3.2554 1.4027 C 0 0 0 0 0 0 -0.4132 1.7632 1.4863 C 0 0 1 0 0 0 -1.3273 1.1666 1.4812 H 0 0 0 0 0 0 0.4138 1.3697 0.2453 C 0 0 0 0 0 0 0.3547 1.4296 2.7800 C 0 0 0 0 0 0 -0.4390 1.7264 3.9637 N 0 0 0 0 0 0 -0.0688 1.4167 5.2106 C 0 0 0 0 0 0 0.9956 0.8627 5.4757 O 0 0 0 0 0 0 -1.0099 1.8647 6.2914 C 0 0 0 0 0 0 -2.4106 1.8673 6.0876 C 0 0 0 0 0 0 -3.2791 2.2795 7.1180 C 0 0 0 0 0 0 -2.7565 2.6831 8.3615 C 0 0 0 0 0 0 -1.3656 2.6673 8.5779 C 0 0 0 0 0 0 -0.4973 2.2546 7.5481 C 0 0 0 0 0 0 1.1971 2.2950 -5.6104 N 0 0 0 0 0 0 4.2261 1.5476 -5.8126 H 0 0 0 0 0 0 3.4964 3.0588 -6.3657 H 0 0 0 0 0 0 4.1193 2.9371 -4.7168 H 0 0 0 0 0 0 -2.4176 1.0941 -2.6740 H 0 0 0 0 0 0 -3.6380 -0.3994 -4.1683 H 0 0 0 0 0 0 -2.4242 -1.9685 -5.6573 H 0 0 0 0 0 0 0.1455 3.7977 -1.2019 H 0 0 0 0 0 0 -1.3253 3.3686 -2.0393 H 0 0 0 0 0 0 -1.7867 4.6462 0.0576 H 0 0 0 0 0 0 -2.5234 3.0639 0.0924 H 0 0 0 0 0 0 0.0847 3.8759 1.4674 H 0 0 0 0 0 0 -1.4365 3.5375 2.2497 H 0 0 0 0 0 0 0.6550 0.3065 0.2851 H 0 0 0 0 0 0 1.3634 1.9017 0.2919 H 0 0 0 0 0 0 0.6281 0.3724 2.7917 H 0 0 0 0 0 0 1.2885 1.9934 2.8278 H 0 0 0 0 0 0 -1.2985 2.2377 3.8509 H 0 0 0 0 0 0 -2.8311 1.5411 5.1477 H 0 0 0 0 0 0 -4.3477 2.2793 6.9581 H 0 0 0 0 0 0 -3.4223 2.9964 9.1528 H 0 0 0 0 0 0 -0.9629 2.9671 9.5347 H 0 0 0 0 0 0 0.5702 2.2367 7.7209 H 0 0 0 0 0 0 0.3223 1.9415 -5.2468 H 0 0 0 0 0 0 3.3572 0.8139 -3.5348 H 0 0 0 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 34 2 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 3 58 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03943112 > 16_R_13_23_18_17 > 21_S_24_23_20_22 > 60.2328 > 5.14542e-05 > 1 > 3_R_14_4_2_58 > 16_R_13_23_18_17 > 21_S_24_23_20_22 $$$$ ZINC03943112 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.4483 3.2524 -5.2323 C 0 0 0 0 0 0 2.9154 1.8715 -4.8362 C 0 0 0 0 0 0 2.6687 1.2982 -3.4327 C 0 0 2 0 0 0 1.7293 0.0892 -3.4690 C 0 0 0 0 0 0 2.2190 -1.0101 -3.7292 O 0 0 0 0 0 0 0.2859 0.3919 -3.3039 C 0 0 0 0 0 0 -0.0614 1.5102 -2.4946 C 0 0 0 0 0 0 -1.4342 1.8396 -2.3500 C 0 0 0 0 0 0 -2.4336 1.0584 -2.9538 C 0 0 0 0 0 0 -2.0817 -0.0567 -3.7289 C 0 0 0 0 0 0 -0.7298 -0.3925 -3.9170 C 0 0 0 0 0 0 -0.3844 -1.7272 -4.9616 Cl 0 0 0 0 0 0 0.9615 2.3023 -1.8534 N 0 0 0 0 0 0 2.2148 2.3488 -2.3890 C 0 0 0 0 0 0 3.0221 3.2412 -2.1266 O 0 0 0 0 0 0 0.6063 3.1342 -0.6708 C 0 0 2 0 0 0 -0.3232 2.7473 -0.2558 H 0 0 0 0 0 0 0.3718 4.6162 -1.0353 C 0 0 0 0 0 0 -0.1370 5.4004 0.1841 C 0 0 0 0 0 0 0.8201 5.2643 1.3809 C 0 0 0 0 0 0 1.0715 3.7859 1.7566 C 0 0 1 0 0 0 0.1201 3.3456 2.0611 H 0 0 0 0 0 0 1.5834 3.0087 0.5266 C 0 0 0 0 0 0 2.0540 3.6384 2.9345 C 0 0 0 0 0 0 1.5675 4.3025 4.1345 N 0 0 0 0 0 0 2.2403 4.3263 5.2900 C 0 0 0 0 0 0 3.3163 3.7532 5.4454 O 0 0 0 0 0 0 1.5554 5.0360 6.4214 C 0 0 0 0 0 0 0.7672 6.1890 6.1917 C 0 0 0 0 0 0 0.1420 6.8497 7.2680 C 0 0 0 0 0 0 0.3064 6.3698 8.5813 C 0 0 0 0 0 0 1.1028 5.2338 8.8201 C 0 0 0 0 0 0 1.7286 4.5736 7.7444 C 0 0 0 0 0 0 2.9731 4.0197 -4.6595 H 0 0 0 0 0 0 2.6285 3.4534 -6.2895 H 0 0 0 0 0 0 1.3771 3.3625 -5.0536 H 0 0 0 0 0 0 -1.7642 2.6997 -1.7848 H 0 0 0 0 0 0 -3.4760 1.3175 -2.8268 H 0 0 0 0 0 0 -2.8543 -0.6505 -4.1981 H 0 0 0 0 0 0 1.2949 5.0745 -1.3929 H 0 0 0 0 0 0 -0.3506 4.7026 -1.8476 H 0 0 0 0 0 0 -0.2554 6.4536 -0.0750 H 0 0 0 0 0 0 -1.1286 5.0432 0.4664 H 0 0 0 0 0 0 1.7690 5.7490 1.1446 H 0 0 0 0 0 0 0.4059 5.8111 2.2286 H 0 0 0 0 0 0 1.7126 1.9577 0.7895 H 0 0 0 0 0 0 2.5742 3.3893 0.2791 H 0 0 0 0 0 0 2.2143 2.5825 3.1621 H 0 0 0 0 0 0 3.0300 4.0515 2.6711 H 0 0 0 0 0 0 0.6654 4.7493 4.1174 H 0 0 0 0 0 0 0.6473 6.5858 5.1944 H 0 0 0 0 0 0 -0.4578 7.7307 7.0896 H 0 0 0 0 0 0 -0.1696 6.8783 9.4076 H 0 0 0 0 0 0 1.2390 4.8710 9.8289 H 0 0 0 0 0 0 2.3464 3.7065 7.9346 H 0 0 0 0 0 0 3.8706 0.2053 -5.5203 H 0 0 0 0 0 0 3.6238 0.9265 -3.0576 H 0 0 0 0 0 0 3.5651 1.1626 -5.7157 N 0 3 0 0 0 0 3.7796 1.5167 -6.6479 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 58 2 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 3 57 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 56 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03943112 > 16_R_13_23_18_17 > 21_S_24_23_20_22 > 117.59 > 4.97137e-05 > 1 > 3_R_14_4_2_57 > 16_R_13_23_18_17 > 21_S_24_23_20_22 $$$$ ZINC03948178 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.2822 8.9311 3.9280 C 0 0 0 0 0 0 -4.2660 7.6096 4.7019 C 0 0 1 0 0 0 -5.2924 7.3121 4.9260 H 0 0 0 0 0 0 -3.5705 6.4826 3.9240 C 0 0 0 0 0 0 -3.4013 5.3426 4.8085 N 0 0 0 0 0 0 -3.4358 4.0594 4.4355 C 0 0 0 0 0 0 -3.5983 3.7126 3.2666 O 0 0 0 0 0 0 -3.2190 3.0389 5.5190 C 0 0 0 0 0 0 -3.9185 3.1802 6.7383 C 0 0 0 0 0 0 -3.8426 2.3134 7.7655 N 0 0 0 0 0 0 -3.0635 1.2307 7.6062 C 0 0 0 0 0 0 -2.3359 0.9774 6.4340 C 0 0 0 0 0 0 -2.3853 1.8936 5.3600 C 0 0 0 0 0 0 -1.6841 1.6601 4.2189 N 0 0 0 0 0 0 -0.5270 1.0707 3.8454 C 0 0 0 0 0 0 -0.1033 1.0181 2.4925 C 0 0 0 0 0 0 1.1378 0.3684 2.3078 C 0 0 0 0 0 0 1.8572 -0.1486 3.3097 N 0 0 0 0 0 0 1.3594 -0.0552 4.5308 C 0 0 0 0 0 0 0.2139 0.5450 4.8299 N 0 0 0 0 0 0 2.1430 -0.5957 5.6592 C 0 0 0 0 0 0 2.0621 0.0562 6.9132 C 0 0 0 0 0 0 2.7922 -0.4134 8.0188 C 0 0 0 0 0 0 3.6143 -1.5466 7.8888 C 0 0 0 0 0 0 3.6978 -2.2111 6.6512 C 0 0 0 0 0 0 2.9665 -1.7463 5.5397 C 0 0 0 0 0 0 3.0568 -2.4454 4.3828 F 0 0 0 0 0 0 2.6809 0.4004 9.5345 Cl 0 0 0 0 0 0 -0.8765 1.6281 1.2912 C 0 0 0 0 0 0 -0.2396 1.2667 -0.0733 C 0 0 0 0 0 0 -0.8513 3.1678 1.3848 C 0 0 0 0 0 0 -2.3330 1.1109 1.2158 C 0 0 0 0 0 0 -3.5799 7.7977 5.9269 O 0 0 0 0 0 0 -4.7933 9.7157 4.4865 H 0 0 0 0 0 0 -3.2707 9.2783 3.7128 H 0 0 0 0 0 0 -4.8011 8.8172 2.9755 H 0 0 0 0 0 0 -2.5851 6.7989 3.5790 H 0 0 0 0 0 0 -4.1524 6.2201 3.0380 H 0 0 0 0 0 0 -3.2207 5.5993 5.7699 H 0 0 0 0 0 0 -4.5764 4.0219 6.9004 H 0 0 0 0 0 0 -3.0232 0.5406 8.4360 H 0 0 0 0 0 0 -1.7386 0.0802 6.3749 H 0 0 0 0 0 0 -2.0986 2.1450 3.4323 H 0 0 0 0 0 0 1.5974 0.2563 1.3389 H 0 0 0 0 0 0 1.4362 0.9297 7.0266 H 0 0 0 0 0 0 4.1750 -1.9074 8.7386 H 0 0 0 0 0 0 4.3197 -3.0880 6.5486 H 0 0 0 0 0 0 -0.2024 0.1878 -0.2322 H 0 0 0 0 0 0 0.7719 1.6616 -0.1769 H 0 0 0 0 0 0 -0.8134 1.6855 -0.9017 H 0 0 0 0 0 0 -1.4218 3.6269 0.5761 H 0 0 0 0 0 0 -1.2643 3.5426 2.3177 H 0 0 0 0 0 0 0.1679 3.5509 1.3206 H 0 0 0 0 0 0 -2.3635 0.0214 1.1738 H 0 0 0 0 0 0 -2.9596 1.4200 2.0488 H 0 0 0 0 0 0 -2.8368 1.4798 0.3213 H 0 0 0 0 0 0 -4.0158 8.4757 6.4232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03948178 > 2_S_33_4_1_3 > -94.968 > 6.65991e-05 > 1 > 2_S_33_4_1_3 $$$$ ZINC03949777 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -3.6033 3.3832 2.3786 C 0 0 0 0 0 0 -3.0526 2.7459 1.1707 N 0 0 0 0 0 0 -3.6177 3.1230 -0.0847 C 0 0 0 0 0 0 -3.0839 2.5688 -1.2532 C 0 0 0 0 0 0 -3.6558 2.9545 -2.4752 C 0 0 0 0 0 0 -4.6795 3.8151 -2.5282 N 0 0 0 0 0 0 -5.1161 4.2872 -1.3742 C 0 0 0 0 0 0 -4.6531 3.9881 -0.1745 N 0 0 0 0 0 0 -6.1708 5.1656 -1.3694 N 0 0 0 0 0 0 -7.0036 5.6614 -2.3075 C 0 0 0 0 0 0 -8.3571 5.8696 -1.9674 C 0 0 0 0 0 0 -9.2543 6.4086 -2.9089 C 0 0 0 0 0 0 -8.8078 6.7560 -4.1967 C 0 0 0 0 0 0 -7.4525 6.5400 -4.5530 C 0 0 0 0 0 0 -6.5581 6.0091 -3.6035 C 0 0 0 0 0 0 -6.9893 6.8498 -5.8117 O 0 0 0 0 0 0 -8.0126 7.0579 -6.7788 C 0 0 0 0 0 0 -9.1093 7.9712 -6.1956 C 0 0 2 0 0 0 -8.6546 8.9054 -5.8597 H 0 0 0 0 0 0 -9.7039 7.2925 -5.0914 O 0 0 0 0 0 0 -10.2204 8.2646 -7.2194 C 0 0 0 0 0 0 -10.9230 9.4432 -6.8702 O 0 0 0 0 0 0 -1.9320 1.6049 -1.1774 C 0 0 0 0 0 0 -1.5074 1.3037 0.1906 N 0 0 0 0 0 0 -2.1180 1.7659 1.3168 C 0 0 0 0 0 0 -1.8221 1.3114 2.4278 O 0 0 0 0 0 0 -0.3773 0.4512 0.3127 C 0 0 0 0 0 0 -0.4973 -0.9185 -0.0119 C 0 0 0 0 0 0 0.6150 -1.7740 0.1086 C 0 0 0 0 0 0 1.8525 -1.2636 0.5460 C 0 0 0 0 0 0 1.9790 0.1046 0.8560 C 0 0 0 0 0 0 0.8712 0.9657 0.7371 C 0 0 0 0 0 0 1.1148 2.9373 1.1205 Br 0 0 0 0 0 0 -2.9311 3.3368 3.2368 H 0 0 0 0 0 0 -3.8025 4.4416 2.2094 H 0 0 0 0 0 0 -4.5410 2.9019 2.6559 H 0 0 0 0 0 0 -3.2905 2.5669 -3.4147 H 0 0 0 0 0 0 -6.4552 5.3500 -0.4227 H 0 0 0 0 0 0 -8.7230 5.6154 -0.9834 H 0 0 0 0 0 0 -10.2883 6.5675 -2.6415 H 0 0 0 0 0 0 -5.5254 5.8660 -3.8848 H 0 0 0 0 0 0 -8.4276 6.0975 -7.0881 H 0 0 0 0 0 0 -7.5633 7.5146 -7.6608 H 0 0 0 0 0 0 -9.7891 8.4220 -8.2088 H 0 0 0 0 0 0 -10.9048 7.4187 -7.2984 H 0 0 0 0 0 0 -11.6883 9.5220 -7.4194 H 0 0 0 0 0 0 -1.0884 2.0266 -1.7266 H 0 0 0 0 0 0 -2.2180 0.6813 -1.6824 H 0 0 0 0 0 0 -1.4458 -1.3204 -0.3372 H 0 0 0 0 0 0 0.5173 -2.8239 -0.1294 H 0 0 0 0 0 0 2.7060 -1.9197 0.6413 H 0 0 0 0 0 0 2.9293 0.5016 1.1810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 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 23 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 M END > ZINC03949777 > 18_R_20_17_21_19 > -78.1239 > 8.25634e-05 > 1 > 18_R_20_17_21_19 $$$$ ZINC03949964 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 6.0573 -2.0103 -0.7608 C 0 0 0 0 0 0 6.0732 -0.5874 -0.7566 O 0 0 0 0 0 0 4.8925 0.0755 -0.5110 C 0 0 0 0 0 0 4.9045 1.4754 -0.4684 C 0 0 0 0 0 0 3.6984 2.1525 -0.2146 C 0 0 0 0 0 0 2.5121 1.4196 -0.0118 C 0 0 0 0 0 0 2.5950 -0.0072 -0.0804 C 0 0 0 0 0 0 3.7661 -0.6456 -0.3240 N 0 0 0 0 0 0 1.3924 -0.7410 0.1268 C 0 0 0 0 0 0 0.2057 -0.0249 0.3917 C 0 0 0 0 0 0 0.2393 1.3766 0.4353 C 0 0 0 0 0 0 1.3639 2.0825 0.2365 N 0 0 0 0 0 0 1.3285 -2.2178 0.0820 C 0 0 0 0 0 0 1.8077 -2.9413 -1.0325 C 0 0 0 0 0 0 1.7413 -4.3469 -1.0700 C 0 0 0 0 0 0 1.1820 -5.0566 0.0121 C 0 0 0 0 0 0 0.6923 -4.3466 1.1277 C 0 0 0 0 0 0 0.7651 -2.9404 1.1568 C 0 0 0 0 0 0 1.1060 -6.5681 -0.0271 C 0 0 0 0 0 0 -0.1768 -7.0446 -0.7260 C 0 0 0 0 0 0 -1.4377 -9.0641 -1.4693 C 0 0 0 0 0 0 -1.1703 -10.5242 -1.7769 C 0 0 0 0 0 0 -2.2065 -11.4680 -1.7942 C 0 0 0 0 0 0 -1.8824 -12.8062 -2.0757 C 0 0 0 0 0 0 -0.5392 -13.1369 -2.3282 C 0 0 0 0 0 0 0.4515 -12.1253 -2.2900 C 0 0 0 0 0 0 0.1270 -10.8400 -1.9946 N 0 0 0 0 0 0 1.8143 -12.4290 -2.5149 N 0 0 0 0 0 0 2.3578 -13.5425 -3.0282 C 0 0 0 0 0 0 3.5754 -13.6196 -3.1492 O 0 0 0 0 0 0 1.4754 -14.7004 -3.5008 C 0 0 0 0 0 0 -0.1215 -14.8117 -2.6549 S 0 0 0 0 0 0 7.0625 -2.3830 -0.9559 H 0 0 0 0 0 0 5.7368 -2.4069 0.2037 H 0 0 0 0 0 0 5.4011 -2.3983 -1.5412 H 0 0 0 0 0 0 5.8267 2.0154 -0.6245 H 0 0 0 0 0 0 3.6742 3.2308 -0.1711 H 0 0 0 0 0 0 -0.7284 -0.5409 0.5510 H 0 0 0 0 0 0 -0.6586 1.9454 0.6317 H 0 0 0 0 0 0 2.2472 -2.4051 -1.8624 H 0 0 0 0 0 0 2.1341 -4.8640 -1.9336 H 0 0 0 0 0 0 0.2677 -4.8648 1.9755 H 0 0 0 0 0 0 0.3986 -2.4054 2.0217 H 0 0 0 0 0 0 1.9920 -6.9459 -0.5408 H 0 0 0 0 0 0 1.1574 -6.9478 0.9950 H 0 0 0 0 0 0 -1.0495 -6.6488 -0.2028 H 0 0 0 0 0 0 -0.2079 -6.6448 -1.7416 H 0 0 0 0 0 0 -2.3325 -8.9507 -0.8549 H 0 0 0 0 0 0 -1.6085 -8.5414 -2.4121 H 0 0 0 0 0 0 -3.2368 -11.1963 -1.6064 H 0 0 0 0 0 0 -2.6494 -13.5676 -2.0979 H 0 0 0 0 0 0 2.4860 -11.7145 -2.2974 H 0 0 0 0 0 0 2.0108 -15.6424 -3.3738 H 0 0 0 0 0 0 1.3001 -14.5809 -4.5701 H 0 0 0 0 0 0 -0.2583 -8.5185 -0.7735 N 0 3 0 0 0 0 -0.2269 -8.9203 0.1515 H 0 0 0 0 0 0 0.5155 -8.9197 -1.2948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 32 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03949964 > -32.8023 > 8.86362e-05 > 1 $$$$ ZINC03949970 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.0695 4.4286 -0.2347 C 0 0 0 0 0 0 1.2780 3.6806 -0.2142 O 0 0 0 0 0 0 1.1911 2.3076 -0.1724 C 0 0 0 0 0 0 2.4041 1.5985 -0.1369 C 0 0 0 0 0 0 2.4271 0.1846 -0.0969 C 0 0 0 0 0 0 3.6519 -0.5289 -0.0647 C 0 0 0 0 0 0 3.5918 -1.9317 0.0039 C 0 0 0 0 0 0 2.3424 -2.5668 0.0219 C 0 0 0 0 0 0 1.1849 -1.8933 -0.0215 N 0 0 0 0 0 0 1.2044 -0.5444 -0.0766 C 0 0 0 0 0 0 -0.0116 0.1766 -0.1139 C 0 0 0 0 0 0 -0.0218 1.5818 -0.1631 C 0 0 0 0 0 0 -1.1988 -0.4800 -0.1013 F 0 0 0 0 0 0 4.9734 0.1215 -0.1006 C 0 0 0 0 0 0 5.4123 0.8047 -1.2545 C 0 0 0 0 0 0 6.6735 1.4301 -1.2868 C 0 0 0 0 0 0 7.5196 1.3723 -0.1598 C 0 0 0 0 0 0 7.0926 0.6837 0.9949 C 0 0 0 0 0 0 5.8292 0.0617 1.0187 C 0 0 0 0 0 0 8.8782 2.0410 -0.1920 C 0 0 0 0 0 0 9.9571 1.0923 -0.7377 C 0 0 0 0 0 0 12.3742 0.9123 -1.3284 C 0 0 0 0 0 0 13.5335 1.8278 -1.6682 C 0 0 0 0 0 0 14.8618 1.3923 -1.5656 C 0 0 0 0 0 0 15.8859 2.2999 -1.8858 C 0 0 0 0 0 0 15.5337 3.5983 -2.2949 C 0 0 0 0 0 0 14.1673 3.9635 -2.3714 C 0 0 0 0 0 0 13.1887 3.0829 -2.0374 N 0 0 0 0 0 0 13.7806 5.2684 -2.7554 N 0 0 0 0 0 0 14.5149 6.2318 -3.3313 C 0 0 0 0 0 0 13.9953 7.3105 -3.5949 O 0 0 0 0 0 0 15.9804 5.9875 -3.6989 C 0 0 0 0 0 0 16.8080 4.7474 -2.6717 S 0 0 0 0 0 0 0.3049 5.4925 -0.2600 H 0 0 0 0 0 0 -0.5253 4.2024 -1.1207 H 0 0 0 0 0 0 -0.5288 4.2456 0.6590 H 0 0 0 0 0 0 3.3206 2.1685 -0.1343 H 0 0 0 0 0 0 4.4943 -2.5247 0.0327 H 0 0 0 0 0 0 2.2704 -3.6440 0.0684 H 0 0 0 0 0 0 -0.9818 2.0729 -0.1894 H 0 0 0 0 0 0 4.7649 0.8543 -2.1193 H 0 0 0 0 0 0 6.9725 1.9565 -2.1821 H 0 0 0 0 0 0 7.7175 0.6303 1.8750 H 0 0 0 0 0 0 5.5018 -0.4588 1.9082 H 0 0 0 0 0 0 8.8073 2.9418 -0.8046 H 0 0 0 0 0 0 9.1269 2.3744 0.8172 H 0 0 0 0 0 0 10.0066 0.1953 -0.1171 H 0 0 0 0 0 0 9.6813 0.7672 -1.7429 H 0 0 0 0 0 0 12.6768 0.1458 -0.6130 H 0 0 0 0 0 0 12.0546 0.4108 -2.2437 H 0 0 0 0 0 0 15.1166 0.3869 -1.2576 H 0 0 0 0 0 0 16.9244 2.0074 -1.8193 H 0 0 0 0 0 0 12.8186 5.5219 -2.6170 H 0 0 0 0 0 0 16.5333 6.9259 -3.6372 H 0 0 0 0 0 0 16.0217 5.6669 -4.7402 H 0 0 0 0 0 0 11.2853 1.7376 -0.7750 N 0 3 0 0 0 0 11.5682 2.0555 0.1400 H 0 0 0 0 0 0 11.2901 2.5512 -1.3832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 56 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03949970 > -34.5337 > 5.95451e-05 > 1 $$$$ ZINC03958439 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 1.7516 0.4861 2.0599 C 0 0 0 0 0 0 0.8001 0.7701 0.9842 N 0 0 0 0 0 0 -0.3998 0.0195 0.8937 C 0 0 0 0 0 0 -1.2667 0.2947 -0.1074 C 0 0 0 0 0 0 -1.0068 1.3423 -1.1016 C 0 0 0 0 0 0 -1.7828 1.5929 -2.0182 O 0 0 0 0 0 0 0.1594 1.9852 -0.9093 N 0 0 0 0 0 0 0.3880 2.7162 -1.5637 H 0 0 0 0 0 0 1.0715 1.7587 0.0725 C 0 0 0 0 0 0 2.0981 2.4297 0.1173 O 0 0 0 0 0 0 -2.3522 -0.5699 0.0249 N 0 0 0 0 0 0 -2.0542 -1.3251 1.1121 C 0 0 0 0 0 0 -0.8815 -1.0184 1.6892 N 0 0 0 0 0 0 -2.9617 -2.4092 1.6308 C 0 0 0 0 0 0 -1.4476 -4.3289 2.1024 C 0 0 0 0 0 0 -0.4214 -4.8606 3.1152 C 0 0 0 0 0 0 -1.0152 -5.0319 4.4430 N 0 0 0 0 0 0 -1.7145 -3.8556 4.9640 C 0 0 0 0 0 0 -2.7306 -3.3001 3.9500 C 0 0 0 0 0 0 -0.7538 -6.1174 5.2133 C 0 0 0 0 0 0 -0.5039 -5.9779 6.5992 C 0 0 0 0 0 0 -0.2340 -7.1070 7.3967 C 0 0 0 0 0 0 -0.2129 -8.3888 6.8201 C 0 0 0 0 0 0 -0.4608 -8.5413 5.4450 C 0 0 0 0 0 0 -0.7290 -7.4130 4.6456 C 0 0 0 0 0 0 0.0438 -9.4725 7.5863 F 0 0 0 0 0 0 -3.5394 -0.6413 -0.8186 C 0 0 0 0 0 0 -3.2863 -1.4520 -2.0991 C 0 0 0 0 0 0 -4.5410 -1.5686 -2.9386 C 0 0 0 0 0 0 -5.2885 -2.7658 -2.9496 C 0 0 0 0 0 0 -6.4588 -2.8594 -3.7280 C 0 0 0 0 0 0 -6.8851 -1.7589 -4.4961 C 0 0 0 0 0 0 -6.1399 -0.5643 -4.4883 C 0 0 0 0 0 0 -4.9693 -0.4690 -3.7116 C 0 0 0 0 0 0 2.7162 0.1899 1.6448 H 0 0 0 0 0 0 1.9114 1.3768 2.6698 H 0 0 0 0 0 0 1.4164 -0.3113 2.7219 H 0 0 0 0 0 0 -3.8386 -1.9481 2.0885 H 0 0 0 0 0 0 -3.2907 -3.0675 0.8248 H 0 0 0 0 0 0 -2.1994 -5.0943 1.9013 H 0 0 0 0 0 0 -0.9462 -4.1159 1.1564 H 0 0 0 0 0 0 0.4110 -4.1594 3.2035 H 0 0 0 0 0 0 0.0203 -5.7861 2.7433 H 0 0 0 0 0 0 -0.9762 -3.0937 5.2219 H 0 0 0 0 0 0 -2.2426 -4.0990 5.8883 H 0 0 0 0 0 0 -3.1322 -2.3562 4.3231 H 0 0 0 0 0 0 -3.5716 -3.9900 3.8568 H 0 0 0 0 0 0 -0.4946 -5.0071 7.0713 H 0 0 0 0 0 0 -0.0378 -6.9955 8.4531 H 0 0 0 0 0 0 -0.4467 -9.5296 5.0092 H 0 0 0 0 0 0 -0.9319 -7.5688 3.5974 H 0 0 0 0 0 0 -4.3658 -1.0753 -0.2559 H 0 0 0 0 0 0 -3.8582 0.3720 -1.0683 H 0 0 0 0 0 0 -2.5110 -0.9771 -2.7028 H 0 0 0 0 0 0 -2.9177 -2.4495 -1.8593 H 0 0 0 0 0 0 -4.9718 -3.6212 -2.3722 H 0 0 0 0 0 0 -7.0304 -3.7765 -3.7429 H 0 0 0 0 0 0 -7.7812 -1.8317 -5.0964 H 0 0 0 0 0 0 -6.4649 0.2783 -5.0822 H 0 0 0 0 0 0 -4.4020 0.4520 -3.7154 H 0 0 0 0 0 0 -2.1038 -3.1039 2.6209 N 0 3 0 0 0 0 -1.3522 -2.4247 2.7420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 61 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 61 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 61 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03958439 > 1.41348 > 8.57056e-05 > 1 $$$$ ZINC03962159 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.7620 -1.1414 4.1978 C 0 0 0 0 0 0 7.1412 -1.3584 2.7459 C 0 0 0 0 0 0 6.0951 -1.1909 1.7178 C 0 0 0 0 0 0 4.7566 -0.8464 2.0268 C 0 0 0 0 0 0 3.7943 -0.6846 1.0079 C 0 0 0 0 0 0 4.1761 -0.8905 -0.3375 C 0 0 0 0 0 0 5.5036 -1.2369 -0.6493 C 0 0 0 0 0 0 6.4652 -1.3870 0.3741 C 0 0 0 0 0 0 7.8674 -1.7555 0.0335 C 0 0 0 0 0 0 8.2377 -1.9398 -1.1241 O 0 0 0 0 0 0 8.7505 -1.8890 1.0980 O 0 0 0 0 0 0 8.3449 -1.6750 2.4698 N 0 0 0 0 0 0 2.4711 -0.3543 1.4053 N 0 0 0 0 0 0 1.4692 0.2122 0.7073 C 0 0 0 0 0 0 1.5353 0.4797 -0.4915 O 0 0 0 0 0 0 0.1618 0.4579 1.5081 C 0 0 2 0 0 0 -1.0499 0.0376 0.6005 C 0 0 0 0 0 0 -2.5433 0.1970 1.0490 C 0 0 0 0 0 0 -3.4120 -0.5486 0.0101 C 0 0 0 0 0 0 -2.7845 -0.5318 2.3902 C 0 0 0 0 0 0 -3.0084 1.6710 1.0411 C 0 0 0 0 0 0 -2.8289 2.4604 -0.1282 C 0 0 0 0 0 0 -3.2472 3.8110 -0.1887 C 0 0 0 0 0 0 -3.8731 4.4163 0.9193 C 0 0 0 0 0 0 -4.0669 3.6315 2.0636 C 0 0 0 0 0 0 -3.6603 2.3099 2.1279 C 0 0 0 0 0 0 -3.9908 1.8210 3.3537 O 0 0 0 0 0 0 -4.5903 2.8732 4.0593 C 0 0 0 0 0 0 -4.6488 4.0004 3.2320 O 0 0 0 0 0 0 0.1406 1.9427 1.9969 C 0 0 0 0 0 0 1.2914 2.2462 2.6054 F 0 0 0 0 0 0 -0.0012 2.7852 0.9735 F 0 0 0 0 0 0 -0.8364 2.1572 2.8753 F 0 0 0 0 0 0 0.1916 -0.4149 2.6449 O 0 0 0 0 0 0 5.9890 -1.8481 4.4994 H 0 0 0 0 0 0 7.6243 -1.2885 4.8495 H 0 0 0 0 0 0 6.3980 -0.1250 4.3483 H 0 0 0 0 0 0 4.4574 -0.6929 3.0527 H 0 0 0 0 0 0 3.4690 -0.7957 -1.1486 H 0 0 0 0 0 0 5.7823 -1.3890 -1.6832 H 0 0 0 0 0 0 2.2278 -0.4738 2.3810 H 0 0 0 0 0 0 -0.9413 0.5386 -0.3607 H 0 0 0 0 0 0 -0.8964 -1.0138 0.3530 H 0 0 0 0 0 0 -3.1837 -1.6145 -0.0221 H 0 0 0 0 0 0 -4.4734 -0.4528 0.2441 H 0 0 0 0 0 0 -3.2707 -0.1612 -0.9992 H 0 0 0 0 0 0 -2.2833 -0.0378 3.2225 H 0 0 0 0 0 0 -3.8464 -0.5761 2.6352 H 0 0 0 0 0 0 -2.4291 -1.5615 2.3583 H 0 0 0 0 0 0 -2.3653 2.0401 -1.0074 H 0 0 0 0 0 0 -3.0871 4.3828 -1.0912 H 0 0 0 0 0 0 -4.1976 5.4458 0.8904 H 0 0 0 0 0 0 -5.5981 2.5862 4.3610 H 0 0 0 0 0 0 -3.9970 3.1015 4.9455 H 0 0 0 0 0 0 -0.1208 -1.2593 2.3595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 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 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 55 1 0 0 0 M END > ZINC03962159 > 16_R_34_30_14_17 > 80.4517 > 5.51626e-05 > 1 > 16_R_34_30_14_17 $$$$ ZINC03962161 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.3514 -4.0671 6.8468 C 0 0 0 0 0 0 0.2901 -4.6650 5.9108 C 0 0 0 0 0 0 -0.9474 -3.7835 5.7949 C 0 0 0 0 0 0 -1.0281 -2.7875 4.7032 C 0 0 0 0 0 0 0.0444 -2.5067 3.8207 C 0 0 0 0 0 0 -0.0870 -1.5495 2.7929 C 0 0 0 0 0 0 -1.3160 -0.8682 2.6418 C 0 0 0 0 0 0 -2.3789 -1.1279 3.5257 C 0 0 0 0 0 0 -2.2361 -2.0775 4.5613 C 0 0 0 0 0 0 -3.3577 -2.3147 5.5115 C 0 0 0 0 0 0 -4.4418 -1.7442 5.4089 O 0 0 0 0 0 0 -3.1101 -3.1983 6.5530 O 0 0 0 0 0 0 -1.8884 -3.9668 6.6364 N 0 0 0 0 0 0 1.0364 -1.3451 1.9474 N 0 0 0 0 0 0 1.2985 -0.3825 1.0465 C 0 0 0 0 0 0 0.5684 0.5840 0.8326 O 0 0 0 0 0 0 2.6601 -0.5219 0.3195 C 0 0 2 0 0 0 3.5040 0.7522 0.6700 C 0 0 0 0 0 0 4.9352 1.0147 0.0858 C 0 0 0 0 0 0 5.5018 2.2495 0.8249 C 0 0 0 0 0 0 5.8840 -0.1483 0.4570 C 0 0 0 0 0 0 4.9057 1.3710 -1.4206 C 0 0 0 0 0 0 4.0662 2.4283 -1.8510 C 0 0 0 0 0 0 4.0041 2.8087 -3.2055 C 0 0 0 0 0 0 4.7904 2.1505 -4.1692 C 0 0 0 0 0 0 5.6584 1.1043 -3.7941 C 0 0 0 0 0 0 5.6999 0.7394 -2.4183 C 0 0 0 0 0 0 6.6095 -0.2943 -2.2765 O 0 0 0 0 0 0 7.1178 -0.5681 -3.5156 C 0 0 0 0 0 0 6.5795 0.2458 -4.4796 C 0 0 0 0 0 0 2.4229 -0.7757 -1.2015 C 0 0 0 0 0 0 1.9490 0.3005 -1.8268 F 0 0 0 0 0 0 3.5611 -1.1599 -1.7790 F 0 0 0 0 0 0 1.5445 -1.7662 -1.3747 F 0 0 0 0 0 0 3.3381 -1.6701 0.8464 O 0 0 0 0 0 0 1.7098 -3.1040 6.4816 H 0 0 0 0 0 0 0.9518 -3.9152 7.8507 H 0 0 0 0 0 0 2.2119 -4.7309 6.9323 H 0 0 0 0 0 0 -0.0161 -5.6344 6.3073 H 0 0 0 0 0 0 0.7048 -4.8869 4.9290 H 0 0 0 0 0 0 0.9905 -3.0139 3.9279 H 0 0 0 0 0 0 -1.4704 -0.1397 1.8596 H 0 0 0 0 0 0 -3.3081 -0.5871 3.4082 H 0 0 0 0 0 0 1.8142 -1.9930 2.0107 H 0 0 0 0 0 0 2.8877 1.6275 0.4662 H 0 0 0 0 0 0 3.5978 0.7576 1.7575 H 0 0 0 0 0 0 5.6014 2.0706 1.8963 H 0 0 0 0 0 0 6.4913 2.5149 0.4494 H 0 0 0 0 0 0 4.8692 3.1298 0.7094 H 0 0 0 0 0 0 5.6549 -1.0667 -0.0798 H 0 0 0 0 0 0 6.9238 0.0993 0.2389 H 0 0 0 0 0 0 5.8356 -0.3754 1.5228 H 0 0 0 0 0 0 3.4516 2.9698 -1.1468 H 0 0 0 0 0 0 3.3465 3.6134 -3.5055 H 0 0 0 0 0 0 4.7340 2.4494 -5.2048 H 0 0 0 0 0 0 7.8487 -1.3644 -3.5487 H 0 0 0 0 0 0 6.7964 0.2502 -5.5368 H 0 0 0 0 0 0 4.0549 -1.8399 0.2483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 58 1 0 0 0 M END > ZINC03962161 > 17_R_35_31_15_18 > 74.7707 > 0.000100993 > 1 > 17_R_35_31_15_18 $$$$ ZINC03962539 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.9799 6.6278 10.2602 C 0 0 0 0 0 0 0.7470 5.6488 9.1256 C 0 0 0 0 0 0 0.9949 6.0371 7.7920 C 0 0 0 0 0 0 0.7907 5.1326 6.7276 C 0 0 0 0 0 0 0.3124 3.8309 7.0121 C 0 0 0 0 0 0 0.0645 3.4422 8.3422 C 0 0 0 0 0 0 0.2818 4.3449 9.3983 C 0 0 0 0 0 0 -0.0852 3.7574 11.2970 Br 0 0 0 0 0 0 1.0456 5.6065 5.4122 N 0 0 0 0 0 0 1.2571 4.9110 4.2787 C 0 0 0 0 0 0 1.3459 3.6837 4.2329 O 0 0 0 0 0 0 1.4820 5.7101 3.0452 C 0 0 0 0 0 0 2.0964 5.3978 1.8525 C 0 0 0 0 0 0 2.0769 6.4694 0.9089 C 0 0 0 0 0 0 1.4321 7.5828 1.3780 C 0 0 0 0 0 0 0.8313 7.3384 2.9946 S 0 0 0 0 0 0 2.7050 4.1755 1.5353 N 0 0 0 0 0 0 2.6185 3.4701 0.2727 C 0 0 0 0 0 0 2.8410 1.9827 0.4474 C 0 0 0 0 0 0 2.2655 1.2938 1.5309 C 0 0 0 0 0 0 2.5122 -0.0813 1.6594 C 0 0 0 0 0 0 3.2730 -0.7788 0.7944 N 0 0 0 0 0 0 3.8305 -0.1181 -0.2525 C 0 0 0 0 0 0 3.6351 1.2626 -0.4578 C 0 0 0 0 0 0 4.6821 -0.9132 -1.2106 C 0 0 0 0 0 0 5.2120 -0.4081 -2.2011 O 0 0 0 0 0 0 4.8088 -2.2031 -0.8883 N 0 0 0 0 0 0 5.5729 -3.1892 -1.6354 C 0 0 0 0 0 0 0.0531 6.7975 10.8091 H 0 0 0 0 0 0 1.7203 6.2304 10.9553 H 0 0 0 0 0 0 1.3396 7.5900 9.8958 H 0 0 0 0 0 0 1.3522 7.0363 7.5899 H 0 0 0 0 0 0 0.1213 3.1148 6.2270 H 0 0 0 0 0 0 -0.2968 2.4471 8.5549 H 0 0 0 0 0 0 1.1110 6.6064 5.3100 H 0 0 0 0 0 0 2.5296 6.3879 -0.0689 H 0 0 0 0 0 0 1.2709 8.5243 0.8730 H 0 0 0 0 0 0 2.7097 3.5215 2.3129 H 0 0 0 0 0 0 3.3601 3.8762 -0.4165 H 0 0 0 0 0 0 1.6364 3.6295 -0.1748 H 0 0 0 0 0 0 1.6379 1.7974 2.2532 H 0 0 0 0 0 0 2.0834 -0.6391 2.4788 H 0 0 0 0 0 0 4.1013 1.7519 -1.3018 H 0 0 0 0 0 0 4.3075 -2.4530 -0.0439 H 0 0 0 0 0 0 6.6235 -2.9000 -1.6903 H 0 0 0 0 0 0 5.5088 -4.1645 -1.1532 H 0 0 0 0 0 0 5.1901 -3.2817 -2.6528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03962539 > -23.8015 > 0.000129903 > 1 $$$$ ZINC03963766 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.7164 -4.3494 -0.5179 C 0 0 0 0 0 0 -0.5687 -3.5390 -0.6263 C 0 0 0 0 0 0 0.0282 -2.9834 0.5258 C 0 0 0 0 0 0 -0.5342 -3.2590 1.7891 C 0 0 0 0 0 0 -1.6763 -4.0730 1.9025 C 0 0 0 0 0 0 -2.2701 -4.6173 0.7489 C 0 0 0 0 0 0 -2.4543 -4.4623 3.7229 Br 0 0 0 0 0 0 1.2282 -2.1416 0.4192 C 0 0 0 0 0 0 2.4606 -2.7524 0.7041 C 0 0 0 0 0 0 3.6381 -1.9975 0.6137 C 0 0 0 0 0 0 3.6171 -0.7030 0.2662 N 0 0 0 0 0 0 2.4495 -0.0914 -0.0078 C 0 0 0 0 0 0 1.2331 -0.7679 0.0578 C 0 0 0 0 0 0 0.0902 0.0125 -0.2416 C 0 0 0 0 0 0 0.1813 1.2952 -0.5704 N 0 0 0 0 0 0 1.3935 1.8203 -0.6031 C 0 0 0 0 0 0 2.5308 1.1993 -0.3378 N 0 0 0 0 0 0 -1.1728 -0.4219 -0.2252 N 0 0 0 0 0 0 4.9880 -2.5529 0.8884 C 0 0 0 0 0 0 6.0708 -1.7083 1.2350 C 0 0 0 0 0 0 7.3517 -2.2446 1.4877 C 0 0 0 0 0 0 7.5563 -3.6379 1.4048 C 0 0 0 0 0 0 5.2618 -3.9385 0.8104 C 0 0 0 0 0 0 8.7662 -4.2060 1.6228 N 0 0 0 0 0 0 10.0101 -3.5907 1.1737 C 0 0 0 0 0 0 10.9336 -4.7426 0.7935 C 0 0 0 0 0 0 10.5339 -5.8288 1.7798 C 0 0 0 0 0 0 9.0336 -5.5913 2.0340 C 0 0 1 0 0 0 8.4677 -6.2651 1.3896 H 0 0 0 0 0 0 8.6925 -5.8703 3.5176 C 0 0 0 0 0 0 7.1997 -6.0007 3.8610 C 0 0 0 0 0 0 7.0984 -6.3049 5.2324 O 0 0 0 0 0 0 -2.1732 -4.7661 -1.4049 H 0 0 0 0 0 0 -0.1483 -3.3331 -1.6011 H 0 0 0 0 0 0 -0.0912 -2.8411 2.6813 H 0 0 0 0 0 0 -3.1493 -5.2394 0.8399 H 0 0 0 0 0 0 2.4681 -3.7925 0.9987 H 0 0 0 0 0 0 1.4616 2.8645 -0.8709 H 0 0 0 0 0 0 -1.9169 0.2227 -0.4512 H 0 0 0 0 0 0 -1.4325 -1.3735 -0.0151 H 0 0 0 0 0 0 5.9146 -0.6398 1.3024 H 0 0 0 0 0 0 8.1574 -1.5745 1.7542 H 0 0 0 0 0 0 4.5164 -4.6706 0.5269 H 0 0 0 0 0 0 9.8568 -2.9171 0.3290 H 0 0 0 0 0 0 10.4367 -3.0125 1.9949 H 0 0 0 0 0 0 11.9910 -4.4792 0.8514 H 0 0 0 0 0 0 10.7255 -5.0705 -0.2265 H 0 0 0 0 0 0 11.1083 -5.6971 2.6993 H 0 0 0 0 0 0 10.7452 -6.8333 1.4094 H 0 0 0 0 0 0 9.1710 -6.8090 3.8045 H 0 0 0 0 0 0 9.1485 -5.1076 4.1516 H 0 0 0 0 0 0 6.6586 -5.0733 3.6761 H 0 0 0 0 0 0 6.7304 -6.7932 3.2762 H 0 0 0 0 0 0 6.1991 -6.4920 5.4668 H 0 0 0 0 0 0 6.5046 -4.4206 1.0677 N 0 3 0 0 0 0 6.6544 -5.4266 0.9680 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 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 16 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 24 1 0 0 0 22 55 2 0 0 0 23 43 1 0 0 0 23 55 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03963766 > 28_S_24_30_27_29 > -82.7908 > 8.53856e-05 > 1 > 28_S_24_30_27_29 $$$$ ZINC03969546 3D Structure written by MMmdl. 55 60 0 0 1 0 999 V2000 -8.0616 -4.8540 -7.7942 C 0 0 0 0 0 0 -8.5626 -2.6811 -6.7131 C 0 0 0 0 0 0 -9.2607 -2.0268 -5.5013 C 0 0 0 0 0 0 -8.7163 -2.5593 -4.2053 C 0 0 0 0 0 0 -7.9891 -3.7268 -4.1802 C 0 0 0 0 0 0 -7.4706 -4.1578 -2.5622 S 0 0 0 0 0 0 -8.2559 -2.7492 -1.9134 C 0 0 0 0 0 0 -8.8701 -2.0218 -2.8872 C 0 0 0 0 0 0 -9.5882 -0.8197 -2.4155 C 0 0 0 0 0 0 -9.5561 -0.3866 -1.2240 N 0 0 0 0 0 0 -8.6615 -1.0272 -0.2384 C 0 0 1 0 0 0 -9.2052 -1.0982 0.7057 H 0 0 0 0 0 0 -8.2762 -2.4088 -0.5680 N 0 0 0 0 0 0 -7.4699 -0.1093 0.0097 C 0 0 0 0 0 0 -7.5995 0.9527 0.9286 C 0 0 0 0 0 0 -6.5156 1.8162 1.1821 C 0 0 0 0 0 0 -5.2852 1.6293 0.5208 C 0 0 0 0 0 0 -5.1612 0.5835 -0.4222 C 0 0 0 0 0 0 -6.2438 -0.2821 -0.6716 C 0 0 0 0 0 0 -4.2554 2.5028 0.7779 O 0 0 0 0 0 0 -3.0532 2.0599 1.2281 C 0 0 0 0 0 0 -2.7889 0.8753 1.4467 O 0 0 0 0 0 0 -2.0707 3.1640 1.4280 C 0 0 0 0 0 0 -2.4043 4.5256 1.1671 C 0 0 0 0 0 0 -1.4578 5.5581 1.3628 C 0 0 0 0 0 0 -0.1819 5.1991 1.8214 C 0 0 0 0 0 0 0.1507 3.8861 2.0768 C 0 0 0 0 0 0 -0.7687 2.8424 1.8914 C 0 0 0 0 0 0 1.4358 3.8180 2.5064 O 0 0 0 0 0 0 1.9066 5.1416 2.5208 C 0 0 0 0 0 0 0.8829 5.9981 2.0824 O 0 0 0 0 0 0 -10.3749 -0.1913 -3.3441 O 0 0 0 0 0 0 -7.6419 -4.5500 -5.3777 C 0 0 0 0 0 0 -7.0570 -4.5564 -8.1007 H 0 0 0 0 0 0 -8.0656 -5.9366 -7.6561 H 0 0 0 0 0 0 -8.7456 -4.6264 -8.6135 H 0 0 0 0 0 0 -9.1046 -2.4221 -7.6244 H 0 0 0 0 0 0 -7.5552 -2.2739 -6.8226 H 0 0 0 0 0 0 -10.3368 -2.2019 -5.5460 H 0 0 0 0 0 0 -9.1310 -0.9446 -5.5582 H 0 0 0 0 0 0 -7.7149 -2.8845 0.1274 H 0 0 0 0 0 0 -8.5375 1.1077 1.4419 H 0 0 0 0 0 0 -6.6286 2.6247 1.8900 H 0 0 0 0 0 0 -4.2288 0.4372 -0.9480 H 0 0 0 0 0 0 -6.1252 -1.0788 -1.3888 H 0 0 0 0 0 0 -3.3891 4.7970 0.8153 H 0 0 0 0 0 0 -1.7037 6.5916 1.1684 H 0 0 0 0 0 0 -0.4804 1.8221 2.1014 H 0 0 0 0 0 0 2.2018 5.4137 3.5350 H 0 0 0 0 0 0 2.7686 5.2315 1.8587 H 0 0 0 0 0 0 -10.7600 0.5160 -2.8460 H 0 0 0 0 0 0 -7.7851 -5.6095 -5.1573 H 0 0 0 0 0 0 -6.5834 -4.4146 -5.6084 H 0 0 0 0 0 0 -8.4729 -4.1603 -6.5509 N 0 3 2 0 0 0 -9.4102 -4.4740 -6.3366 H 0 0 0 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 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 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03969546 > 11_R_10_13_14_12 > 54_R_33_2_1_55 > 35.781 > 7.45975e-05 > 1 > 11_R_10_13_14_12 > 54_R_33_2_1_55 $$$$ ZINC03969871 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.9385 -5.0224 0.1578 C 0 0 0 0 0 0 2.1317 -4.1138 0.1200 C 0 0 0 0 0 0 3.3086 -4.5739 -0.0794 N 0 0 0 0 0 0 4.1801 -3.5378 -0.0815 N 0 0 0 0 0 0 3.5530 -2.3665 0.1521 C 0 0 0 0 0 0 4.0664 -1.2554 0.2663 O 0 0 0 0 0 0 2.1490 -2.6891 0.2914 C 0 0 0 0 0 0 1.0769 -1.8858 0.4781 C 0 0 0 0 0 0 1.0865 -0.4340 0.6238 C 0 0 0 0 0 0 1.6786 0.2191 1.6532 C 0 0 0 0 0 0 1.6685 1.5778 1.7974 N 0 0 0 0 0 0 2.1368 2.0370 2.5636 H 0 0 0 0 0 0 1.0472 2.3871 0.8563 C 0 0 0 0 0 0 1.0706 3.6056 1.0135 O 0 0 0 0 0 0 0.4121 1.7641 -0.2398 N 0 0 0 0 0 0 0.3944 0.3545 -0.4065 C 0 0 0 0 0 0 -0.1928 -0.1588 -1.3647 O 0 0 0 0 0 0 -0.2251 2.5838 -1.2161 C 0 0 0 0 0 0 0.3285 2.7086 -2.5107 C 0 0 0 0 0 0 -0.3029 3.5176 -3.4755 C 0 0 0 0 0 0 -1.4876 4.2061 -3.1524 C 0 0 0 0 0 0 -2.0427 4.0868 -1.8641 C 0 0 0 0 0 0 -1.4147 3.2776 -0.8972 C 0 0 0 0 0 0 -2.2593 5.1960 -4.3351 Cl 0 0 0 0 0 0 2.3270 -0.3564 2.6732 O 0 0 0 0 0 0 5.5864 -3.7132 -0.2757 C 0 0 0 0 0 0 6.3959 -2.7244 -0.8849 C 0 0 0 0 0 0 7.7745 -2.9395 -1.0775 C 0 0 0 0 0 0 8.3754 -4.1559 -0.6730 C 0 0 0 0 0 0 7.5673 -5.1445 -0.0808 C 0 0 0 0 0 0 6.1893 -4.9310 0.1130 C 0 0 0 0 0 0 9.7126 -4.4500 -0.8223 O 0 0 0 0 0 0 10.5540 -3.4641 -1.4029 C 0 0 0 0 0 0 0.2232 -4.7481 -0.6176 H 0 0 0 0 0 0 1.2245 -6.0624 -0.0040 H 0 0 0 0 0 0 0.4358 -4.9587 1.1226 H 0 0 0 0 0 0 0.1011 -2.3478 0.5148 H 0 0 0 0 0 0 1.2359 2.1810 -2.7662 H 0 0 0 0 0 0 0.1205 3.6101 -4.4645 H 0 0 0 0 0 0 -2.9499 4.6182 -1.6181 H 0 0 0 0 0 0 -1.8437 3.1945 0.0906 H 0 0 0 0 0 0 2.4125 -1.2748 2.4637 H 0 0 0 0 0 0 5.9721 -1.7888 -1.2187 H 0 0 0 0 0 0 8.3478 -2.1523 -1.5422 H 0 0 0 0 0 0 8.0127 -6.0789 0.2277 H 0 0 0 0 0 0 5.5999 -5.7119 0.5701 H 0 0 0 0 0 0 11.5758 -3.8414 -1.4425 H 0 0 0 0 0 0 10.2491 -3.2312 -2.4240 H 0 0 0 0 0 0 10.5636 -2.5486 -0.8099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 16 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 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 31 46 1 0 0 0 32 33 1 0 0 0 33 47 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 M END > ZINC03969871 > 35.4664 > 0.000155838 > 1 $$$$ ZINC03970300 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 2.0983 1.3623 0.8263 C 0 0 0 0 0 0 0.7754 1.8395 0.8638 C 0 0 0 0 0 0 -0.2829 0.9998 0.4725 C 0 0 0 0 0 0 -0.0120 -0.3135 0.0383 C 0 0 0 0 0 0 1.3135 -0.8042 -0.0229 C 0 0 0 0 0 0 2.3668 0.0497 0.3913 C 0 0 0 0 0 0 1.4693 -2.2074 -0.4959 C 0 0 0 0 0 0 0.3853 -2.9545 -0.8212 C 0 0 0 0 0 0 -0.9740 -2.4397 -0.7199 C 0 0 0 0 0 0 -1.0862 -1.1614 -0.3242 N 0 0 0 0 0 0 -1.9725 -3.1079 -0.9617 O 0 0 0 0 0 0 2.8134 -2.7564 -0.6766 C 0 0 0 0 0 0 3.7793 -2.1450 -1.1302 O 0 0 0 0 0 0 2.9056 -4.0405 -0.2894 N 0 0 0 0 0 0 4.0390 -4.7763 -0.3738 N 0 0 0 0 0 0 3.9984 -5.9870 0.0549 C 0 0 0 0 0 0 5.1651 -6.8940 0.0306 C 0 0 0 0 0 0 4.9229 -8.2837 0.2454 C 0 0 0 0 0 0 6.0588 -9.1437 0.2607 C 0 0 0 0 0 0 7.3700 -8.7006 0.0651 C 0 0 0 0 0 0 7.5899 -7.3359 -0.1579 C 0 0 0 0 0 0 6.5034 -6.4323 -0.1765 C 0 0 0 0 0 0 6.7963 -5.1128 -0.3884 O 0 0 0 0 0 0 9.4822 -6.6862 -0.4439 Br 0 0 0 0 0 0 5.6679 -10.4461 0.4928 O 0 0 0 0 0 0 4.3137 -10.4155 0.6230 C 0 0 0 0 0 0 3.7901 -9.1607 0.4623 C 0 0 0 0 0 0 2.3075 -8.9127 0.5261 C 0 0 0 0 0 0 1.5030 -10.2296 0.4083 C 0 0 0 0 0 0 2.1041 -11.3879 1.2397 C 0 0 0 0 0 0 3.5736 -11.6830 0.8729 C 0 0 0 0 0 0 2.9132 2.0036 1.1306 H 0 0 0 0 0 0 0.5735 2.8474 1.1971 H 0 0 0 0 0 0 -1.2968 1.3702 0.5134 H 0 0 0 0 0 0 3.3961 -0.2766 0.3817 H 0 0 0 0 0 0 0.4955 -3.9550 -1.2127 H 0 0 0 0 0 0 -2.0224 -0.7948 -0.2639 H 0 0 0 0 0 0 2.0965 -4.4957 0.1036 H 0 0 0 0 0 0 3.0665 -6.3740 0.4644 H 0 0 0 0 0 0 8.1960 -9.3934 0.0837 H 0 0 0 0 0 0 6.0233 -4.5673 -0.4929 H 0 0 0 0 0 0 2.0604 -8.4270 1.4709 H 0 0 0 0 0 0 1.9898 -8.2360 -0.2676 H 0 0 0 0 0 0 0.4624 -10.0576 0.6864 H 0 0 0 0 0 0 1.4869 -10.5379 -0.6383 H 0 0 0 0 0 0 2.0599 -11.1030 2.2917 H 0 0 0 0 0 0 1.5026 -12.2922 1.1432 H 0 0 0 0 0 0 3.6096 -12.2946 -0.0292 H 0 0 0 0 0 0 4.0567 -12.2606 1.6617 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03970300 > 6.50222 > 9.93716e-05 > 1 $$$$ ZINC03970541 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.4114 -7.2721 -2.6259 C 0 0 0 0 0 0 1.5813 -6.4224 -2.1145 C 0 0 0 0 0 0 2.9455 -7.0782 -2.3884 C 0 0 0 0 0 0 4.1513 -6.2901 -1.8927 C 0 0 0 0 0 0 5.3731 -6.8641 -1.8334 C 0 0 0 0 0 0 6.5224 -6.0958 -1.3755 C 0 0 0 0 0 0 7.6631 -6.5421 -1.2873 O 0 0 0 0 0 0 6.2463 -4.8211 -1.0475 N 0 0 0 0 0 0 7.0152 -4.2511 -0.7396 H 0 0 0 0 0 0 4.9877 -4.2300 -1.1004 C 0 0 0 0 0 0 3.9804 -4.9544 -1.4985 N 0 0 0 0 0 0 5.0126 -2.8878 -0.6998 N 0 0 0 0 0 0 3.9814 -2.0968 -0.6165 C 0 0 0 0 0 0 4.1119 -0.7606 -0.2474 N 0 0 0 0 0 0 5.1571 0.0464 0.0263 C 0 0 0 0 0 0 6.2601 -0.4008 0.7871 C 0 0 0 0 0 0 7.3321 0.4682 1.0654 C 0 0 0 0 0 0 7.3135 1.7926 0.5910 C 0 0 0 0 0 0 6.1947 2.2584 -0.1473 C 0 0 0 0 0 0 5.1306 1.3808 -0.4320 C 0 0 0 0 0 0 6.1280 3.5559 -0.6027 O 0 0 0 0 0 0 7.0513 4.4447 0.0166 C 0 0 0 0 0 0 8.4405 3.7897 0.0655 C 0 0 0 0 0 0 8.3830 2.6138 0.8653 O 0 0 0 0 0 0 2.6575 -2.5078 -0.8602 N 0 0 0 0 0 0 1.5345 -1.7678 -0.9638 C 0 0 0 0 0 0 1.4964 -0.5347 -0.9225 O 0 0 0 0 0 0 0.2821 -2.5593 -1.1979 C 0 0 0 0 0 0 0.0430 -3.7615 -0.4925 C 0 0 0 0 0 0 -1.1456 -4.4870 -0.7077 C 0 0 0 0 0 0 -2.1043 -4.0160 -1.6242 C 0 0 0 0 0 0 -1.8819 -2.8100 -2.3152 C 0 0 0 0 0 0 -0.6962 -2.0800 -2.0965 C 0 0 0 0 0 0 -3.5504 -4.9148 -1.8959 Cl 0 0 0 0 0 0 0.4827 -7.4349 -3.7018 H 0 0 0 0 0 0 0.3882 -8.2480 -2.1402 H 0 0 0 0 0 0 -0.5434 -6.7832 -2.4314 H 0 0 0 0 0 0 1.4653 -6.2607 -1.0426 H 0 0 0 0 0 0 1.5376 -5.4411 -2.5892 H 0 0 0 0 0 0 3.0652 -7.2364 -3.4612 H 0 0 0 0 0 0 2.9684 -8.0671 -1.9275 H 0 0 0 0 0 0 5.5156 -7.8920 -2.1348 H 0 0 0 0 0 0 3.2580 -0.2170 -0.3733 H 0 0 0 0 0 0 6.2919 -1.4145 1.1589 H 0 0 0 0 0 0 8.1766 0.1163 1.6387 H 0 0 0 0 0 0 4.2932 1.7491 -1.0065 H 0 0 0 0 0 0 7.0877 5.3714 -0.5562 H 0 0 0 0 0 0 6.7061 4.6977 1.0201 H 0 0 0 0 0 0 8.7870 3.5390 -0.9381 H 0 0 0 0 0 0 9.1694 4.4753 0.4977 H 0 0 0 0 0 0 2.5171 -3.4946 -1.0314 H 0 0 0 0 0 0 0.7621 -4.1324 0.2241 H 0 0 0 0 0 0 -1.3239 -5.4079 -0.1717 H 0 0 0 0 0 0 -2.6233 -2.4442 -3.0105 H 0 0 0 0 0 0 -0.5347 -1.1498 -2.6237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03970541 > -12.47 > 5.19942e-05 > 1 $$$$ ZINC03970541 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.3767 -7.9317 -1.6054 C 0 0 0 0 0 0 1.6816 -7.2622 -1.1516 C 0 0 0 0 0 0 2.5309 -6.7549 -2.3264 C 0 0 0 0 0 0 3.8310 -6.1257 -1.8642 C 0 0 0 0 0 0 5.0088 -6.8760 -1.7755 C 0 0 0 0 0 0 6.1366 -6.1867 -1.3245 C 0 0 0 0 0 0 7.3258 -6.8343 -1.2042 O 0 0 0 0 0 0 6.0822 -4.8907 -1.0049 N 0 0 0 0 0 0 7.2760 -7.7340 -1.4720 H 0 0 0 0 0 0 4.9271 -4.2498 -1.1147 C 0 0 0 0 0 0 3.7866 -4.8269 -1.5188 N 0 0 0 0 0 0 4.9992 -2.8816 -0.7749 N 0 0 0 0 0 0 4.0283 -2.0162 -0.7634 C 0 0 0 0 0 0 4.2023 -0.6761 -0.4160 N 0 0 0 0 0 0 5.2576 0.1068 -0.1080 C 0 0 0 0 0 0 6.4123 -0.3985 0.5327 C 0 0 0 0 0 0 7.4871 0.4564 0.8421 C 0 0 0 0 0 0 7.4229 1.8243 0.5207 C 0 0 0 0 0 0 6.2559 2.3457 -0.0949 C 0 0 0 0 0 0 5.1889 1.4835 -0.4130 C 0 0 0 0 0 0 6.1439 3.6838 -0.3990 O 0 0 0 0 0 0 7.0924 4.5176 0.2577 C 0 0 0 0 0 0 8.4902 3.8879 0.1528 C 0 0 0 0 0 0 8.4955 2.6320 0.8218 O 0 0 0 0 0 0 2.7151 -2.3679 -1.0944 N 0 0 0 0 0 0 1.6089 -1.6127 -1.2058 C 0 0 0 0 0 0 1.5822 -0.3856 -1.0717 O 0 0 0 0 0 0 0.3683 -2.3703 -1.5826 C 0 0 0 0 0 0 0.1336 -3.6731 -1.0826 C 0 0 0 0 0 0 -1.0440 -4.3658 -1.4266 C 0 0 0 0 0 0 -1.9967 -3.7638 -2.2695 C 0 0 0 0 0 0 -1.7774 -2.4626 -2.7598 C 0 0 0 0 0 0 -0.6026 -1.7659 -2.4117 C 0 0 0 0 0 0 -3.4324 -4.6186 -2.6947 Cl 0 0 0 0 0 0 -0.2349 -7.2515 -2.1988 H 0 0 0 0 0 0 0.5765 -8.8144 -2.2138 H 0 0 0 0 0 0 -0.2169 -8.2498 -0.7477 H 0 0 0 0 0 0 2.2657 -7.9717 -0.5642 H 0 0 0 0 0 0 1.4549 -6.4314 -0.4836 H 0 0 0 0 0 0 1.9695 -6.0194 -2.9045 H 0 0 0 0 0 0 2.7563 -7.5738 -3.0102 H 0 0 0 0 0 0 5.0291 -7.9217 -2.0398 H 0 0 0 0 0 0 3.3613 -0.1176 -0.5481 H 0 0 0 0 0 0 6.4932 -1.4450 0.7905 H 0 0 0 0 0 0 8.3695 0.0581 1.3202 H 0 0 0 0 0 0 4.3152 1.8997 -0.8930 H 0 0 0 0 0 0 7.0824 5.5013 -0.2116 H 0 0 0 0 0 0 6.8060 4.6539 1.3016 H 0 0 0 0 0 0 8.7784 3.7535 -0.8908 H 0 0 0 0 0 0 9.2354 4.5364 0.6134 H 0 0 0 0 0 0 2.6124 -3.3550 -1.3212 H 0 0 0 0 0 0 0.8466 -4.1458 -0.4222 H 0 0 0 0 0 0 -1.2227 -5.3578 -1.0386 H 0 0 0 0 0 0 -2.5136 -1.9978 -3.3994 H 0 0 0 0 0 0 -0.4449 -0.7632 -2.7846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 42 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 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03970541 > -97.4627 > 4.92049e-05 > 1 $$$$ ZINC03970541 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.6865 -6.6835 -5.3425 C 0 0 0 0 0 0 5.6700 -5.9782 -4.4369 C 0 0 0 0 0 0 5.0793 -6.9213 -3.3729 C 0 0 0 0 0 0 3.9879 -6.2837 -2.5266 C 0 0 0 0 0 0 2.8287 -6.8953 -2.2262 C 0 0 0 0 0 0 1.8357 -6.1893 -1.4172 C 0 0 0 0 0 0 0.7640 -6.7130 -1.1219 O 0 0 0 0 0 0 2.1560 -4.8910 -0.9965 N 0 0 0 0 0 0 5.0931 -4.5435 -2.3205 H 0 0 0 0 0 0 3.2922 -4.3254 -1.3132 C 0 0 0 0 0 0 4.2281 -4.9993 -2.0770 N 0 0 0 0 0 0 3.7181 -3.0378 -0.9587 N 0 0 0 0 0 0 3.0415 -2.1664 -0.2636 C 0 0 0 0 0 0 3.5428 -0.9023 0.0319 N 0 0 0 0 0 0 4.6612 -0.2269 -0.3016 C 0 0 0 0 0 0 5.9223 -0.8611 -0.3534 C 0 0 0 0 0 0 7.0746 -0.1280 -0.6948 C 0 0 0 0 0 0 6.9815 1.2455 -0.9848 C 0 0 0 0 0 0 5.7229 1.8965 -0.9043 C 0 0 0 0 0 0 4.5723 1.1550 -0.5731 C 0 0 0 0 0 0 5.5980 3.2450 -1.1523 O 0 0 0 0 0 0 6.8263 3.9634 -1.1268 C 0 0 0 0 0 0 7.8848 3.1984 -1.9365 C 0 0 0 0 0 0 8.1225 1.9323 -1.3314 O 0 0 0 0 0 0 1.7616 -2.4215 0.2548 N 0 0 0 0 0 0 0.8735 -1.5899 0.8332 C 0 0 0 0 0 0 1.0857 -0.3982 1.0790 O 0 0 0 0 0 0 -0.4187 -2.2391 1.2454 C 0 0 0 0 0 0 -0.9596 -3.3272 0.5170 C 0 0 0 0 0 0 -2.1769 -3.9155 0.9146 C 0 0 0 0 0 0 -2.8706 -3.4174 2.0333 C 0 0 0 0 0 0 -2.3487 -2.3267 2.7534 C 0 0 0 0 0 0 -1.1307 -1.7381 2.3584 C 0 0 0 0 0 0 -4.3605 -4.1387 2.5170 Cl 0 0 0 0 0 0 7.5257 -7.0751 -4.7667 H 0 0 0 0 0 0 6.2295 -7.5166 -5.8776 H 0 0 0 0 0 0 7.0886 -5.9949 -6.0865 H 0 0 0 0 0 0 4.8651 -5.5718 -5.0516 H 0 0 0 0 0 0 6.1587 -5.1262 -3.9636 H 0 0 0 0 0 0 5.8644 -7.2901 -2.7111 H 0 0 0 0 0 0 4.6640 -7.7996 -3.8701 H 0 0 0 0 0 0 2.6198 -7.8967 -2.5748 H 0 0 0 0 0 0 2.8587 -0.2866 0.4703 H 0 0 0 0 0 0 6.0110 -1.9151 -0.1336 H 0 0 0 0 0 0 8.0334 -0.6218 -0.7413 H 0 0 0 0 0 0 3.6204 1.6638 -0.5292 H 0 0 0 0 0 0 6.6647 4.9540 -1.5521 H 0 0 0 0 0 0 7.1529 4.1032 -0.0953 H 0 0 0 0 0 0 7.5591 3.0607 -2.9686 H 0 0 0 0 0 0 8.8200 3.7576 -1.9642 H 0 0 0 0 0 0 1.4306 -3.3702 0.1397 H 0 0 0 0 0 0 -0.4567 -3.7207 -0.3552 H 0 0 0 0 0 0 -2.5826 -4.7484 0.3587 H 0 0 0 0 0 0 -2.8850 -1.9407 3.6079 H 0 0 0 0 0 0 -0.7398 -0.8972 2.9147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 42 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 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03970541 > -0.910989 > 0.000113929 > 1 $$$$ ZINC03976015 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.8884 12.5818 2.3854 C 0 0 0 0 0 0 -7.9170 11.9894 1.3795 C 0 0 0 0 0 0 -6.6363 11.5845 1.8141 C 0 0 0 0 0 0 -5.7087 11.0287 0.9011 C 0 0 0 0 0 0 -6.0790 10.8847 -0.4509 C 0 0 0 0 0 0 -7.3538 11.2866 -0.8885 C 0 0 0 0 0 0 -8.2796 11.8399 0.0198 C 0 0 0 0 0 0 -9.6497 12.2662 -0.4772 C 0 0 0 0 0 0 -4.7703 10.0945 -1.7761 Br 0 0 0 0 0 0 -4.4008 10.5946 1.2440 N 0 0 0 0 0 0 -3.7546 10.5768 2.4198 C 0 0 0 0 0 0 -4.2227 10.9648 3.4874 O 0 0 0 0 0 0 -2.3283 10.0215 2.3808 C 0 0 0 0 0 0 -2.0124 9.6100 1.0502 O 0 0 0 0 0 0 -0.7658 9.0818 0.8058 C 0 0 0 0 0 0 -0.4929 8.6860 -0.5182 C 0 0 0 0 0 0 0.7567 8.1366 -0.8645 C 0 0 0 0 0 0 1.7618 7.9838 0.1115 C 0 0 0 0 0 0 1.4872 8.3623 1.4451 C 0 0 0 0 0 0 0.2372 8.9118 1.7913 C 0 0 0 0 0 0 3.0634 7.4075 -0.2764 C 0 0 0 0 0 0 4.2222 7.8896 0.0201 N 0 0 0 0 0 0 4.3113 9.0942 0.6387 N 0 0 0 0 0 0 5.4602 9.6482 1.0572 C 0 0 0 0 0 0 6.5684 9.1500 0.8671 O 0 0 0 0 0 0 5.3342 10.9863 1.7217 C 0 0 0 0 0 0 6.3532 11.9485 1.5823 C 0 0 0 0 0 0 6.2131 13.1878 2.2348 C 0 0 0 0 0 0 5.0656 13.4125 3.0137 C 0 0 0 0 0 0 4.0927 12.4938 3.1692 N 0 0 0 0 0 0 4.2379 11.3069 2.5472 C 0 0 0 0 0 0 -9.1645 13.5968 2.0989 H 0 0 0 0 0 0 -9.7942 11.9782 2.4442 H 0 0 0 0 0 0 -8.4525 12.6253 3.3841 H 0 0 0 0 0 0 -6.3839 11.7098 2.8556 H 0 0 0 0 0 0 -7.6123 11.1651 -1.9298 H 0 0 0 0 0 0 -9.8047 13.3315 -0.3044 H 0 0 0 0 0 0 -9.7625 12.0819 -1.5459 H 0 0 0 0 0 0 -10.4334 11.7132 0.0410 H 0 0 0 0 0 0 -3.8505 10.2276 0.4775 H 0 0 0 0 0 0 -2.2645 9.1791 3.0711 H 0 0 0 0 0 0 -1.6429 10.8007 2.7176 H 0 0 0 0 0 0 -1.2527 8.8057 -1.2776 H 0 0 0 0 0 0 0.9411 7.8431 -1.8884 H 0 0 0 0 0 0 2.2326 8.2188 2.2150 H 0 0 0 0 0 0 0.0721 9.1880 2.8220 H 0 0 0 0 0 0 3.0365 6.4961 -0.8750 H 0 0 0 0 0 0 3.4362 9.5795 0.7619 H 0 0 0 0 0 0 7.2277 11.7442 0.9805 H 0 0 0 0 0 0 6.9730 13.9498 2.1440 H 0 0 0 0 0 0 4.9266 14.3524 3.5274 H 0 0 0 0 0 0 3.4399 10.5974 2.7126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 M END > ZINC03976015 > -12.006 > 7.29808e-05 > 1 $$$$ ZINC03976831 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.3497 5.2783 6.5181 C 0 0 0 0 0 0 -1.1609 5.7886 5.2070 O 0 0 0 0 0 0 -0.9945 4.8933 4.1709 C 0 0 0 0 0 0 -0.9100 3.4912 4.3488 C 0 0 0 0 0 0 -0.7335 2.6385 3.2428 C 0 0 0 0 0 0 -0.6452 3.1548 1.9313 C 0 0 0 0 0 0 -0.7269 4.5562 1.7588 C 0 0 0 0 0 0 -0.8990 5.4139 2.8620 C 0 0 0 0 0 0 -0.9872 7.1185 2.5947 Cl 0 0 0 0 0 0 -0.4526 2.3166 0.8810 N 0 0 0 0 0 0 0.5352 2.6736 -0.1433 C 0 0 0 0 0 0 -0.0407 3.1284 -1.4879 C 0 0 0 0 0 0 -0.7091 4.1576 -1.5563 O 0 0 0 0 0 0 0.2279 2.3475 -2.5440 N 0 0 0 0 0 0 -0.4780 2.3756 -3.6997 N 0 0 0 0 0 0 -0.2160 1.5329 -4.6397 C 0 0 0 0 0 0 0.8602 0.5062 -4.6531 C 0 0 0 0 0 0 1.7707 0.4527 -5.7540 C 0 0 0 0 0 0 1.7143 1.3710 -6.8380 C 0 0 0 0 0 0 2.6268 1.2929 -7.9072 C 0 0 0 0 0 0 3.6185 0.2981 -7.9176 C 0 0 0 0 0 0 3.6986 -0.6166 -6.8537 C 0 0 0 0 0 0 2.7874 -0.5420 -5.7796 C 0 0 0 0 0 0 2.9031 -1.4692 -4.7294 C 0 0 0 0 0 0 2.0114 -1.4201 -3.6488 C 0 0 0 0 0 0 0.9934 -0.4521 -3.6053 C 0 0 0 0 0 0 0.1695 -0.4958 -2.5131 O 0 0 0 0 0 0 -1.3603 0.8418 0.6177 S 0 0 0 0 0 0 -2.4261 0.8027 1.6259 O 0 0 0 0 0 0 -1.6723 0.7492 -0.8143 O 0 0 0 0 0 0 -0.1505 -0.4541 1.0194 C 0 0 0 0 0 0 -2.2274 4.6328 6.5731 H 0 0 0 0 0 0 -0.4725 4.7289 6.8622 H 0 0 0 0 0 0 -1.5084 6.1084 7.2064 H 0 0 0 0 0 0 -0.9783 3.0407 5.3264 H 0 0 0 0 0 0 -0.6751 1.5746 3.4161 H 0 0 0 0 0 0 -0.6752 4.9994 0.7766 H 0 0 0 0 0 0 1.1792 1.8099 -0.3035 H 0 0 0 0 0 0 1.2000 3.4600 0.2153 H 0 0 0 0 0 0 0.8174 1.5351 -2.4221 H 0 0 0 0 0 0 -0.8266 1.5999 -5.5407 H 0 0 0 0 0 0 0.9791 2.1609 -6.8777 H 0 0 0 0 0 0 2.5657 2.0015 -8.7210 H 0 0 0 0 0 0 4.3189 0.2386 -8.7384 H 0 0 0 0 0 0 4.4667 -1.3765 -6.8674 H 0 0 0 0 0 0 3.6745 -2.2255 -4.7476 H 0 0 0 0 0 0 2.1031 -2.1416 -2.8498 H 0 0 0 0 0 0 -0.6379 0.0153 -2.5588 H 0 0 0 0 0 0 0.2324 -0.2923 2.0234 H 0 0 0 0 0 0 -0.6654 -1.4119 0.9721 H 0 0 0 0 0 0 0.6516 -0.4468 0.2862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03976831 > -26.8395 > 0.000111655 > 1 $$$$ ZINC03979838 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 8.1949 1.6043 -0.2100 C 0 0 0 0 0 0 7.5398 2.9804 -0.2908 C 0 0 0 0 0 0 8.1909 4.1632 -0.1954 C 0 0 0 0 0 0 9.6413 4.3926 -0.0731 C 0 0 0 0 0 0 10.0895 5.4493 0.7631 C 0 0 0 0 0 0 11.4677 5.7138 0.9340 C 0 0 0 0 0 0 12.3793 4.8966 0.2497 C 0 0 0 0 0 0 11.9560 3.8684 -0.5650 C 0 0 0 0 0 0 10.5931 3.5873 -0.7493 C 0 0 0 0 0 0 13.0331 3.2436 -1.1051 O 0 0 0 0 0 0 14.1591 3.9121 -0.5969 C 0 0 0 0 0 0 13.7351 4.9499 0.2497 O 0 0 0 0 0 0 6.0988 3.0311 -0.4757 C 0 0 0 0 0 0 5.3302 2.0017 -0.5858 N 0 0 0 0 0 0 3.9812 2.1966 -0.7751 N 0 0 0 0 0 0 3.4924 1.9586 -2.0346 C 0 0 0 0 0 0 4.1684 1.6860 -3.0306 O 0 0 0 0 0 0 2.0400 2.0826 -2.1517 C 0 0 0 0 0 0 1.2456 2.4010 -1.1172 C 0 0 0 0 0 0 -0.1122 2.4424 -1.5600 C 0 0 0 0 0 0 -1.3710 2.7064 -0.9773 C 0 0 0 0 0 0 -2.5473 2.6544 -1.7504 C 0 0 0 0 0 0 -2.4885 2.3371 -3.1218 C 0 0 0 0 0 0 -1.2480 2.0687 -3.7329 C 0 0 0 0 0 0 -0.0751 2.1212 -2.9604 C 0 0 0 0 0 0 1.2626 1.9099 -3.2797 N 0 0 0 0 0 0 1.6663 1.6614 -4.1725 H 0 0 0 0 0 0 -4.3292 3.0381 -0.8851 Br 0 0 0 0 0 0 1.8465 2.6243 0.1349 N 0 0 0 0 0 0 1.2730 2.8635 0.9306 H 0 0 0 0 0 0 3.1882 2.5281 0.3154 C 0 0 0 0 0 0 3.6500 2.7614 1.4309 O 0 0 0 0 0 0 8.4511 1.2452 -1.2070 H 0 0 0 0 0 0 9.1008 1.6320 0.3952 H 0 0 0 0 0 0 7.5402 0.8664 0.2556 H 0 0 0 0 0 0 7.6178 5.0799 -0.2394 H 0 0 0 0 0 0 9.3705 6.0620 1.2871 H 0 0 0 0 0 0 11.8116 6.5150 1.5708 H 0 0 0 0 0 0 10.2929 2.7847 -1.4048 H 0 0 0 0 0 0 14.7773 3.2111 -0.0348 H 0 0 0 0 0 0 14.7413 4.3265 -1.4208 H 0 0 0 0 0 0 5.6847 4.0402 -0.5223 H 0 0 0 0 0 0 -1.4368 2.9504 0.0712 H 0 0 0 0 0 0 -3.4014 2.3014 -3.6995 H 0 0 0 0 0 0 -1.2045 1.8255 -4.7840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC03979838 > 22.8085 > 0.000133379 > 1 $$$$ ZINC03980344 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 11.0195 1.3278 -4.5563 C 0 0 0 0 0 0 10.5032 0.0787 -3.8374 C 0 0 0 0 0 0 9.6926 0.4723 -2.7432 O 0 0 0 0 0 0 9.1300 -0.4702 -1.9744 C 0 0 0 0 0 0 9.2556 -1.6853 -2.1332 O 0 0 0 0 0 0 8.2885 0.1374 -0.8458 C 0 0 0 0 0 0 7.6480 -0.9099 0.0561 C 0 0 0 0 0 0 8.3574 -1.6137 0.9679 C 0 0 0 0 0 0 7.6878 -2.5878 1.8198 C 0 0 0 0 0 0 8.2532 -3.2692 2.6709 O 0 0 0 0 0 0 6.3622 -2.6938 1.6137 N 0 0 0 0 0 0 5.8644 -3.3536 2.1856 H 0 0 0 0 0 0 5.6310 -1.9602 0.6838 C 0 0 0 0 0 0 6.2630 -1.0910 -0.0542 N 0 0 0 0 0 0 4.2644 -2.2706 0.6928 N 0 0 0 0 0 0 3.4167 -1.7850 -0.1631 C 0 0 0 0 0 0 3.6732 -0.9801 -1.2764 N 0 0 0 0 0 0 2.9269 -0.4931 -2.2892 C 0 0 0 0 0 0 2.2557 -1.3882 -3.1504 C 0 0 0 0 0 0 1.4966 -0.9035 -4.2299 C 0 0 0 0 0 0 1.4147 0.4810 -4.4613 C 0 0 0 0 0 0 2.0820 1.3844 -3.6127 C 0 0 0 0 0 0 2.8368 0.9048 -2.5130 C 0 0 0 0 0 0 3.5318 1.8855 -1.5745 C 0 0 0 0 0 0 1.9660 3.0742 -3.9589 Cl 0 0 0 0 0 0 2.0835 -2.1420 0.0128 N 0 0 0 0 0 0 1.0701 -1.3056 0.3105 C 0 0 0 0 0 0 1.1566 -0.0772 0.3710 O 0 0 0 0 0 0 -0.2547 -1.9839 0.5104 C 0 0 0 0 0 0 -0.3454 -3.2344 1.1672 C 0 0 0 0 0 0 -1.5991 -3.8502 1.3538 C 0 0 0 0 0 0 -2.7706 -3.2186 0.8946 C 0 0 0 0 0 0 -2.6902 -1.9666 0.2559 C 0 0 0 0 0 0 -1.4372 -1.3502 0.0699 C 0 0 0 0 0 0 11.6142 1.9484 -3.8857 H 0 0 0 0 0 0 11.6474 1.0548 -5.4044 H 0 0 0 0 0 0 10.1942 1.9329 -4.9322 H 0 0 0 0 0 0 11.3400 -0.5239 -3.4808 H 0 0 0 0 0 0 9.9235 -0.5390 -4.5251 H 0 0 0 0 0 0 7.5156 0.7668 -1.2867 H 0 0 0 0 0 0 8.9252 0.7872 -0.2456 H 0 0 0 0 0 0 9.4238 -1.4717 1.0692 H 0 0 0 0 0 0 4.5856 -0.5397 -1.2782 H 0 0 0 0 0 0 2.3226 -2.4544 -2.9872 H 0 0 0 0 0 0 0.9829 -1.5929 -4.8837 H 0 0 0 0 0 0 0.8387 0.8559 -5.2946 H 0 0 0 0 0 0 4.5332 2.1139 -1.9382 H 0 0 0 0 0 0 2.9760 2.8188 -1.4901 H 0 0 0 0 0 0 3.6084 1.4916 -0.5608 H 0 0 0 0 0 0 1.8631 -3.1197 0.0909 H 0 0 0 0 0 0 0.5398 -3.7239 1.5470 H 0 0 0 0 0 0 -1.6639 -4.8043 1.8569 H 0 0 0 0 0 0 -3.7322 -3.6892 1.0408 H 0 0 0 0 0 0 -3.5890 -1.4751 -0.0879 H 0 0 0 0 0 0 -1.3794 -0.3850 -0.4150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 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 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03980344 > -8.03164 > 0.000143211 > 1 $$$$ ZINC03980344 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.8472 0.0723 -4.4658 C 0 0 0 0 0 0 8.1562 0.0205 -3.6745 C 0 0 0 0 0 0 7.8792 0.1923 -2.2950 O 0 0 0 0 0 0 8.9017 0.2318 -1.4206 C 0 0 0 0 0 0 10.0952 0.1633 -1.7176 O 0 0 0 0 0 0 8.4511 0.4115 0.0297 C 0 0 0 0 0 0 7.8197 -0.8355 0.6257 C 0 0 0 0 0 0 8.5683 -1.7636 1.3653 C 0 0 0 0 0 0 7.8591 -2.8473 1.8916 C 0 0 0 0 0 0 8.5083 -3.7969 2.6156 O 0 0 0 0 0 0 6.5431 -2.9828 1.6995 N 0 0 0 0 0 0 9.4253 -3.6130 2.7141 H 0 0 0 0 0 0 5.9053 -2.0614 0.9938 C 0 0 0 0 0 0 6.4927 -0.9852 0.4548 N 0 0 0 0 0 0 4.5197 -2.2718 0.8532 N 0 0 0 0 0 0 3.8136 -1.7783 -0.1159 C 0 0 0 0 0 0 4.2882 -1.0288 -1.1911 N 0 0 0 0 0 0 3.7652 -0.4502 -2.2900 C 0 0 0 0 0 0 3.0608 -1.2388 -3.2258 C 0 0 0 0 0 0 2.5399 -0.6598 -4.3963 C 0 0 0 0 0 0 2.7323 0.7108 -4.6441 C 0 0 0 0 0 0 3.4372 1.5068 -3.7219 C 0 0 0 0 0 0 3.9519 0.9351 -2.5324 C 0 0 0 0 0 0 4.6962 1.8132 -1.5320 C 0 0 0 0 0 0 3.6777 3.1785 -4.0895 Cl 0 0 0 0 0 0 2.4521 -2.0657 -0.1232 N 0 0 0 0 0 0 1.4532 -1.1708 -0.0243 C 0 0 0 0 0 0 1.5889 0.0536 -0.0527 O 0 0 0 0 0 0 0.0833 -1.7803 0.0574 C 0 0 0 0 0 0 -0.1482 -2.9649 0.7968 C 0 0 0 0 0 0 -1.4430 -3.5161 0.8688 C 0 0 0 0 0 0 -2.5163 -2.8846 0.2120 C 0 0 0 0 0 0 -2.2973 -1.6963 -0.5104 C 0 0 0 0 0 0 -1.0032 -1.1443 -0.5822 C 0 0 0 0 0 0 6.3539 1.0365 -4.3437 H 0 0 0 0 0 0 7.0313 -0.0735 -5.5301 H 0 0 0 0 0 0 6.1569 -0.7049 -4.1372 H 0 0 0 0 0 0 8.8331 0.8038 -4.0193 H 0 0 0 0 0 0 8.6548 -0.9369 -3.8329 H 0 0 0 0 0 0 7.7366 1.2329 0.0772 H 0 0 0 0 0 0 9.3097 0.7047 0.6328 H 0 0 0 0 0 0 9.6305 -1.6368 1.5099 H 0 0 0 0 0 0 5.2201 -0.6723 -0.9702 H 0 0 0 0 0 0 2.9192 -2.2961 -3.0524 H 0 0 0 0 0 0 1.9991 -1.2675 -5.1068 H 0 0 0 0 0 0 2.3409 1.1568 -5.5468 H 0 0 0 0 0 0 5.7251 1.9649 -1.8569 H 0 0 0 0 0 0 4.2179 2.7885 -1.4432 H 0 0 0 0 0 0 4.7089 1.3903 -0.5278 H 0 0 0 0 0 0 2.1820 -3.0225 0.0251 H 0 0 0 0 0 0 0.6567 -3.4523 1.3282 H 0 0 0 0 0 0 -1.6155 -4.4197 1.4359 H 0 0 0 0 0 0 -3.5098 -3.3055 0.2708 H 0 0 0 0 0 0 -3.1219 -1.2040 -1.0056 H 0 0 0 0 0 0 -0.8403 -0.2269 -1.1316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 42 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03980344 > -83.455 > 5.50285e-05 > 1 $$$$ ZINC03980344 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 12.1229 3.4934 1.0296 C 0 0 0 0 0 0 11.0921 3.1677 -0.0545 C 0 0 0 0 0 0 10.4860 1.9198 0.2378 O 0 0 0 0 0 0 9.5480 1.4398 -0.5901 C 0 0 0 0 0 0 9.1476 2.0000 -1.6105 O 0 0 0 0 0 0 9.0045 0.0853 -0.1165 C 0 0 0 0 0 0 7.9745 -0.5221 -1.0637 C 0 0 0 0 0 0 8.2719 -0.9976 -2.2876 C 0 0 0 0 0 0 7.2133 -1.5861 -3.1064 C 0 0 0 0 0 0 7.4459 -2.0197 -4.2323 O 0 0 0 0 0 0 5.9267 -1.6388 -2.5517 N 0 0 0 0 0 0 6.4530 -0.2620 0.3320 H 0 0 0 0 0 0 5.6766 -1.1834 -1.3513 C 0 0 0 0 0 0 6.6813 -0.6274 -0.5786 N 0 0 0 0 0 0 4.4344 -1.1819 -0.7023 N 0 0 0 0 0 0 3.3432 -1.6669 -1.2159 C 0 0 0 0 0 0 3.1862 -2.3454 -2.4254 N 0 0 0 0 0 0 2.1580 -2.9441 -3.0612 C 0 0 0 0 0 0 1.4809 -4.0140 -2.4367 C 0 0 0 0 0 0 0.4241 -4.6680 -3.0938 C 0 0 0 0 0 0 0.0467 -4.2621 -4.3861 C 0 0 0 0 0 0 0.7163 -3.1998 -5.0225 C 0 0 0 0 0 0 1.7734 -2.5257 -4.3607 C 0 0 0 0 0 0 2.4839 -1.3547 -5.0316 C 0 0 0 0 0 0 0.2222 -2.7615 -6.6203 Cl 0 0 0 0 0 0 2.1886 -1.5420 -0.4509 N 0 0 0 0 0 0 1.0951 -0.8228 -0.7696 C 0 0 0 0 0 0 0.9072 -0.2472 -1.8434 O 0 0 0 0 0 0 0.0298 -0.8165 0.2892 C 0 0 0 0 0 0 0.3634 -0.7576 1.6635 C 0 0 0 0 0 0 -0.6510 -0.7426 2.6415 C 0 0 0 0 0 0 -2.0044 -0.7771 2.2547 C 0 0 0 0 0 0 -2.3444 -0.8183 0.8891 C 0 0 0 0 0 0 -1.3306 -0.8324 -0.0888 C 0 0 0 0 0 0 12.8995 2.7296 1.0742 H 0 0 0 0 0 0 12.6058 4.4499 0.8295 H 0 0 0 0 0 0 11.6533 3.5547 2.0115 H 0 0 0 0 0 0 11.5744 3.1257 -1.0323 H 0 0 0 0 0 0 10.3312 3.9485 -0.0975 H 0 0 0 0 0 0 8.5748 0.2160 0.8764 H 0 0 0 0 0 0 9.8403 -0.6067 -0.0115 H 0 0 0 0 0 0 9.2783 -0.9391 -2.6772 H 0 0 0 0 0 0 3.9834 -2.2544 -3.0460 H 0 0 0 0 0 0 1.7724 -4.3388 -1.4482 H 0 0 0 0 0 0 -0.0924 -5.4838 -2.6100 H 0 0 0 0 0 0 -0.7600 -4.7675 -4.8965 H 0 0 0 0 0 0 3.3707 -1.7024 -5.5609 H 0 0 0 0 0 0 1.8393 -0.8404 -5.7430 H 0 0 0 0 0 0 2.7859 -0.6024 -4.3023 H 0 0 0 0 0 0 2.2177 -1.8730 0.4971 H 0 0 0 0 0 0 1.3957 -0.7075 1.9783 H 0 0 0 0 0 0 -0.3919 -0.6965 3.6894 H 0 0 0 0 0 0 -2.7824 -0.7623 3.0043 H 0 0 0 0 0 0 -3.3824 -0.8342 0.5894 H 0 0 0 0 0 0 -1.5947 -0.8570 -1.1375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 42 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03980344 > 6.05907 > 0.000134772 > 1 $$$$ ZINC03982578 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.0506 1.3716 1.1022 C 0 0 0 0 0 0 4.8458 2.1451 0.5322 C 0 0 2 0 0 0 4.9325 3.1504 0.9458 H 0 0 0 0 0 0 3.4871 1.6067 1.0271 C 0 0 0 0 0 0 2.3247 2.5522 0.7680 C 0 0 1 0 0 0 2.5956 3.5793 0.5301 H 0 0 0 0 0 0 0.9062 2.1095 0.4428 C 0 0 2 0 0 0 0.2140 2.8155 -0.0128 H 0 0 0 0 0 0 1.2962 2.4598 1.7664 O 0 0 0 0 0 0 0.5303 0.6824 0.2781 C 0 0 0 0 0 0 0.7991 -0.0790 -0.7954 C 0 0 0 0 0 0 1.4823 0.4277 -1.9667 C 0 0 0 0 0 0 1.8538 -0.3408 -3.0033 C 0 0 0 0 0 0 2.5544 0.2341 -4.1684 C 0 0 0 0 0 0 2.0086 1.0194 -5.0089 N 0 0 0 0 0 0 0.6602 1.2720 -4.7164 O 0 0 0 0 0 0 0.1793 2.2503 -5.6230 C 0 0 0 0 0 0 -1.2251 2.5713 -5.2088 C 0 0 0 0 0 0 -1.8669 2.3576 -4.0190 C 0 0 0 0 0 0 -3.1925 2.8572 -4.1330 C 0 0 0 0 0 0 -3.3284 3.3694 -5.3908 C 0 0 0 0 0 0 -2.1269 3.2019 -6.0577 N 0 0 0 0 0 0 -1.8694 3.6219 -7.4218 C 0 0 0 0 0 0 4.0211 -0.1381 -4.3066 C 0 0 0 0 0 0 4.9547 1.0870 -4.3587 C 0 0 0 0 0 0 5.3914 1.7898 -3.1796 C 0 0 0 0 0 0 6.2278 2.9400 -3.3525 C 0 0 0 0 0 0 6.6097 3.3706 -4.6339 C 0 0 0 0 0 0 6.1747 2.6874 -5.7734 C 0 0 0 0 0 0 5.3518 1.5560 -5.6421 C 0 0 0 0 0 0 4.8431 0.7804 -7.1079 Cl 0 0 0 0 0 0 6.5490 3.1248 -7.0120 O 0 0 0 0 0 0 6.7268 3.6821 -2.3162 O 0 0 0 0 0 0 5.0205 1.3234 -1.7880 C 0 0 0 0 0 0 4.8339 0.1488 -1.4766 O 0 0 0 0 0 0 4.9432 2.3432 -0.8846 O 0 0 0 0 0 0 6.9929 1.8076 0.7692 H 0 0 0 0 0 0 6.0470 1.3990 2.1922 H 0 0 0 0 0 0 6.0437 0.3219 0.8080 H 0 0 0 0 0 0 3.2744 0.6291 0.5963 H 0 0 0 0 0 0 3.5442 1.4508 2.1049 H 0 0 0 0 0 0 -0.0080 0.2433 1.1057 H 0 0 0 0 0 0 0.4678 -1.1078 -0.7880 H 0 0 0 0 0 0 1.6871 1.4875 -2.0331 H 0 0 0 0 0 0 1.6878 -1.4069 -3.0253 H 0 0 0 0 0 0 0.7927 3.1523 -5.5843 H 0 0 0 0 0 0 0.2069 1.8604 -6.6416 H 0 0 0 0 0 0 -1.4205 1.8826 -3.1567 H 0 0 0 0 0 0 -3.9623 2.8419 -3.3750 H 0 0 0 0 0 0 -4.1756 3.8392 -5.8701 H 0 0 0 0 0 0 -1.7196 2.7462 -8.0536 H 0 0 0 0 0 0 -2.7134 4.1941 -7.8078 H 0 0 0 0 0 0 -0.9780 4.2486 -7.4547 H 0 0 0 0 0 0 4.3123 -0.8428 -3.5329 H 0 0 0 0 0 0 4.1190 -0.7471 -5.2023 H 0 0 0 0 0 0 7.2447 4.2379 -4.7439 H 0 0 0 0 0 0 6.1786 2.5781 -7.6917 H 0 0 0 0 0 0 6.2934 3.5031 -1.4919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 34 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M END > ZINC03982578 > 2_R_36_4_1_3 > 5_S_9_7_4_6 > 7_R_9_5_10_8 > 50.5205 > 5.7823e-05 > 1 > 2_R_36_4_1_3 > 5_S_9_7_4_6 > 7_R_9_5_10_8 $$$$ ZINC03983222 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -13.1832 -3.8967 0.1678 C 0 0 0 0 0 0 -12.3103 -2.8340 -0.4279 C 0 0 0 0 0 0 -10.9667 -2.4958 -0.1130 C 0 0 0 0 0 0 -10.6509 -1.4620 -0.9507 C 0 0 0 0 0 0 -11.7823 -1.2003 -1.7077 N 0 0 0 0 0 0 -12.7890 -2.0553 -1.3900 N 0 0 0 0 0 0 -12.0110 -0.1987 -2.7330 C 0 0 0 0 0 0 -9.3676 -0.7125 -1.0071 C 0 0 0 0 0 0 -9.3126 0.4070 -1.5195 O 0 0 0 0 0 0 -8.2783 -1.3449 -0.5425 N 0 0 0 0 0 0 -7.0325 -0.8066 -0.5311 N 0 0 0 0 0 0 -6.0125 -1.4803 -0.1125 C 0 0 0 0 0 0 -6.1067 -2.9227 0.3506 C 0 0 0 0 0 0 -4.6889 -0.8017 -0.0856 C 0 0 0 0 0 0 -4.5346 0.5168 -0.5809 C 0 0 0 0 0 0 -3.2837 1.1625 -0.5541 C 0 0 0 0 0 0 -2.1514 0.5120 -0.0249 C 0 0 0 0 0 0 -2.2909 -0.8083 0.4619 C 0 0 0 0 0 0 -3.5438 -1.4513 0.4347 C 0 0 0 0 0 0 -0.9204 1.2225 -0.0471 N 0 0 0 0 0 0 0.2185 0.9906 0.6257 C 0 0 0 0 0 0 0.3511 0.1067 1.4704 O 0 0 0 0 0 0 1.3090 1.9467 0.3276 C 0 0 0 0 0 0 1.5871 2.6948 -0.8548 C 0 0 0 0 0 0 2.7229 3.4086 -0.6007 C 0 0 0 0 0 0 3.1771 3.1513 0.6533 O 0 0 0 0 0 0 2.3155 2.2533 1.2104 C 0 0 0 0 0 0 2.6492 1.8270 2.6028 C 0 0 0 0 0 0 -9.8231 -3.3935 1.2968 Br 0 0 0 0 0 0 -13.3488 -4.7068 -0.5420 H 0 0 0 0 0 0 -12.7326 -4.3238 1.0635 H 0 0 0 0 0 0 -14.1564 -3.4925 0.4466 H 0 0 0 0 0 0 -11.2351 -0.2663 -3.4958 H 0 0 0 0 0 0 -12.9829 -0.3470 -3.2053 H 0 0 0 0 0 0 -11.9838 0.7955 -2.2861 H 0 0 0 0 0 0 -8.3748 -2.2612 -0.1285 H 0 0 0 0 0 0 -5.8300 -3.0046 1.4020 H 0 0 0 0 0 0 -7.0920 -3.3697 0.2464 H 0 0 0 0 0 0 -5.4261 -3.5495 -0.2261 H 0 0 0 0 0 0 -5.3796 1.0530 -0.9898 H 0 0 0 0 0 0 -3.2103 2.1687 -0.9404 H 0 0 0 0 0 0 -1.4486 -1.3554 0.8584 H 0 0 0 0 0 0 -3.5986 -2.4560 0.8244 H 0 0 0 0 0 0 -0.8949 2.0506 -0.6182 H 0 0 0 0 0 0 1.0328 2.7049 -1.7814 H 0 0 0 0 0 0 3.3197 4.1055 -1.1721 H 0 0 0 0 0 0 2.9182 0.7708 2.6265 H 0 0 0 0 0 0 3.4875 2.3984 3.0015 H 0 0 0 0 0 0 1.7964 1.9703 3.2662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03983222 > 20.0811 > 0.000113122 > 1 $$$$ ZINC03983316 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.9635 1.5431 0.4950 C 0 0 0 0 0 0 2.3052 2.8957 0.3176 C 0 0 0 0 0 0 3.0603 4.0765 0.4597 C 0 0 0 0 0 0 2.4470 5.3329 0.2919 C 0 0 0 0 0 0 1.0719 5.4262 -0.0122 C 0 0 0 0 0 0 0.3211 4.2360 -0.1680 C 0 0 0 0 0 0 0.9353 2.9800 -0.0004 C 0 0 0 0 0 0 0.5294 6.7288 -0.1855 N 0 0 0 0 0 0 -0.7511 7.1301 -0.1275 C 0 0 0 0 0 0 -1.7056 6.3920 0.1205 O 0 0 0 0 0 0 -0.9836 8.6259 -0.3668 C 0 0 0 0 0 0 -2.4156 8.9511 -0.2829 N 0 0 0 0 0 0 -3.0116 9.2963 0.8759 C 0 0 0 0 0 0 -2.3826 9.3912 1.9305 O 0 0 0 0 0 0 -4.4492 9.5589 0.7031 C 0 0 0 0 0 0 -5.3668 9.8115 1.6643 C 0 0 0 0 0 0 -5.2348 9.7570 3.1320 C 0 0 0 0 0 0 -4.5481 8.7093 3.7867 C 0 0 0 0 0 0 -4.4225 8.6900 5.1971 C 0 0 0 0 0 0 -5.0198 9.7204 5.9480 C 0 0 0 0 0 0 -5.7215 10.7627 5.3089 C 0 0 0 0 0 0 -5.8251 10.7771 3.9060 C 0 0 0 0 0 0 -6.5808 12.2433 6.3839 Br 0 0 0 0 0 0 -4.8968 9.6790 7.3045 O 0 0 0 0 0 0 -3.7492 7.7154 5.9056 O 0 0 0 0 0 0 -2.9745 6.7781 5.1690 C 0 0 0 0 0 0 -4.8200 9.5383 -1.0179 S 0 0 0 0 0 0 -3.1876 9.0744 -1.3606 C 0 0 0 0 0 0 -2.8035 8.8999 -2.5165 O 0 0 0 0 0 0 3.3430 1.1813 -0.4608 H 0 0 0 0 0 0 3.7967 1.6033 1.1958 H 0 0 0 0 0 0 2.2524 0.8123 0.8815 H 0 0 0 0 0 0 4.1130 4.0240 0.6972 H 0 0 0 0 0 0 3.0458 6.2243 0.4067 H 0 0 0 0 0 0 -0.7271 4.2607 -0.4253 H 0 0 0 0 0 0 0.3466 2.0823 -0.1217 H 0 0 0 0 0 0 1.2044 7.4625 -0.3249 H 0 0 0 0 0 0 -0.4125 9.1983 0.3660 H 0 0 0 0 0 0 -0.5746 8.8953 -1.3420 H 0 0 0 0 0 0 -6.3752 9.9984 1.3239 H 0 0 0 0 0 0 -4.1165 7.9217 3.1886 H 0 0 0 0 0 0 -6.3601 11.5859 3.4309 H 0 0 0 0 0 0 -4.3868 8.9155 7.5365 H 0 0 0 0 0 0 -2.4247 6.1406 5.8613 H 0 0 0 0 0 0 -3.6065 6.1317 4.5587 H 0 0 0 0 0 0 -2.2439 7.2757 4.5287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03983316 > -24.4225 > 4.08494e-05 > 1 $$$$ ZINC03985752 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 1.4199 1.2566 -0.0265 C 0 0 0 0 0 0 0.0835 0.8122 0.0218 C 0 0 0 0 0 0 -0.9751 1.7324 -0.1467 C 0 0 0 0 0 0 -0.6825 3.0953 -0.3751 C 0 0 0 0 0 0 0.6534 3.5367 -0.4205 C 0 0 0 0 0 0 1.7046 2.6187 -0.2444 C 0 0 0 0 0 0 1.0485 5.4902 -0.7270 Br 0 0 0 0 0 0 -2.4161 1.2592 -0.0846 C 0 0 0 0 0 0 -2.9833 2.3230 2.0943 C 0 0 0 0 0 0 -3.3300 2.0454 3.5684 C 0 0 0 0 0 0 -4.6127 1.2010 3.7144 C 0 0 0 0 0 0 -4.4691 -0.0737 2.8614 C 0 0 0 0 0 0 -4.1087 0.2472 1.4003 C 0 0 0 0 0 0 -4.9150 0.8366 5.1836 C 0 0 0 0 0 0 -5.3152 2.0252 6.0789 C 0 0 0 0 0 0 -5.5100 1.5942 7.5042 C 0 0 0 0 0 0 -6.6816 1.3934 8.2639 C 0 0 0 0 0 0 -8.0506 1.5424 7.9256 C 0 0 0 0 0 0 -8.9909 1.2552 8.9390 C 0 0 0 0 0 0 -8.5994 0.8438 10.2153 C 0 0 0 0 0 0 -7.2461 0.6894 10.5713 C 0 0 0 0 0 0 -6.3147 0.9768 9.5566 C 0 0 0 0 0 0 -4.9297 0.9339 9.5396 O 0 0 0 0 0 0 -4.4483 1.3188 8.2570 N 0 0 0 0 0 0 -9.7401 0.6354 10.9948 N 0 0 0 0 0 0 -10.8479 0.8893 10.2895 C 0 0 0 0 0 0 -11.9953 0.7867 10.7091 O 0 0 0 0 0 0 -10.4979 1.3291 8.8588 C 0 0 0 0 0 0 2.2336 0.5545 0.0971 H 0 0 0 0 0 0 -0.1085 -0.2408 0.1776 H 0 0 0 0 0 0 -1.4697 3.8215 -0.5209 H 0 0 0 0 0 0 2.7290 2.9625 -0.2832 H 0 0 0 0 0 0 -3.0723 1.9643 -0.5990 H 0 0 0 0 0 0 -2.4801 0.3208 -0.6392 H 0 0 0 0 0 0 -2.0475 2.8826 2.0604 H 0 0 0 0 0 0 -3.7457 2.9630 1.6459 H 0 0 0 0 0 0 -3.4421 2.9994 4.0854 H 0 0 0 0 0 0 -2.4939 1.5398 4.0559 H 0 0 0 0 0 0 -5.4571 1.7755 3.3275 H 0 0 0 0 0 0 -5.4010 -0.6423 2.8870 H 0 0 0 0 0 0 -3.7099 -0.7277 3.2950 H 0 0 0 0 0 0 -4.9318 0.7819 0.9216 H 0 0 0 0 0 0 -3.9827 -0.6884 0.8521 H 0 0 0 0 0 0 -5.7242 0.1049 5.2205 H 0 0 0 0 0 0 -4.0481 0.3371 5.6209 H 0 0 0 0 0 0 -4.5512 2.8013 6.0527 H 0 0 0 0 0 0 -6.2285 2.4858 5.7026 H 0 0 0 0 0 0 -8.3635 1.8616 6.9426 H 0 0 0 0 0 0 -6.9312 0.3719 11.5541 H 0 0 0 0 0 0 -9.7295 0.3346 11.9575 H 0 0 0 0 0 0 -10.8479 2.3421 8.6610 H 0 0 0 0 0 0 -10.9036 0.6356 8.1224 H 0 0 0 0 0 0 -2.8652 1.0579 1.3176 N 0 3 0 0 0 0 -2.1346 0.5180 1.7611 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03985752 > 62.3808 > 0.000115769 > 1 $$$$ ZINC03987099 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 0.7076 -3.6576 1.4879 C 0 0 0 0 0 0 -0.6194 -3.4532 0.7617 C 0 0 0 0 0 0 -1.5425 -4.5127 0.5073 C 0 0 0 0 0 0 -2.7039 -4.4177 -0.1296 N 0 0 0 0 0 0 -3.0399 -3.2047 -0.5881 C 0 0 0 0 0 0 -4.1247 -2.7326 -1.2761 C 0 0 0 0 0 0 -3.8719 -1.3473 -1.4512 C 0 0 0 0 0 0 -2.7380 -0.9455 -0.9230 N 0 0 0 0 0 0 -2.2046 -2.0941 -0.3863 N 0 0 0 0 0 0 -1.0223 -2.2103 0.2819 C 0 0 0 0 0 0 -0.3095 -1.0657 0.4000 N 0 0 0 0 0 0 0.4412 -0.5332 1.3740 C 0 0 0 0 0 0 -0.1745 0.0421 2.5035 C 0 0 0 0 0 0 0.6136 0.6042 3.5250 C 0 0 0 0 0 0 2.0219 0.6160 3.4414 C 0 0 0 0 0 0 2.6211 0.0400 2.2849 C 0 0 0 0 0 0 1.8437 -0.5225 1.2570 C 0 0 0 0 0 0 4.3716 0.1738 2.4034 S 0 0 0 0 0 0 4.1642 0.9683 3.9695 C 0 0 0 0 0 0 2.9007 1.1324 4.3837 N 0 0 0 0 0 0 5.5918 1.4975 4.8626 S 0 0 0 0 0 0 4.9026 1.8086 6.5197 C 0 0 0 0 0 0 4.5828 0.4924 7.2451 C 0 0 0 0 0 0 5.8856 2.6572 7.3360 C 0 0 0 0 0 0 -1.2341 -5.7815 0.9456 N 0 0 0 0 0 0 -1.8976 -7.0220 0.5832 C 0 0 1 0 0 0 -2.0867 -6.9783 -0.4920 H 0 0 0 0 0 0 -0.9897 -8.2322 0.8625 C 0 0 0 0 0 0 -1.7111 -9.5381 0.4934 C 0 0 0 0 0 0 -3.0734 -9.6431 1.2029 C 0 0 0 0 0 0 -3.2444 -7.1823 1.3237 C 0 0 0 0 0 0 0.7074 -3.1094 2.4305 H 0 0 0 0 0 0 0.9358 -4.6971 1.7128 H 0 0 0 0 0 0 1.5251 -3.2797 0.8743 H 0 0 0 0 0 0 -4.9857 -3.2802 -1.6220 H 0 0 0 0 0 0 -4.5033 -0.6261 -1.9555 H 0 0 0 0 0 0 -0.8718 -0.3654 -0.0853 H 0 0 0 0 0 0 -1.2515 0.0549 2.5950 H 0 0 0 0 0 0 0.1438 1.0450 4.3904 H 0 0 0 0 0 0 2.3286 -0.9384 0.3866 H 0 0 0 0 0 0 3.9854 2.3880 6.4070 H 0 0 0 0 0 0 5.4785 -0.1168 7.3699 H 0 0 0 0 0 0 4.1688 0.6824 8.2355 H 0 0 0 0 0 0 3.8518 -0.1007 6.6963 H 0 0 0 0 0 0 6.0953 3.6024 6.8343 H 0 0 0 0 0 0 5.4824 2.8912 8.3216 H 0 0 0 0 0 0 6.8350 2.1397 7.4772 H 0 0 0 0 0 0 -0.3196 -5.8524 1.3703 H 0 0 0 0 0 0 -0.0628 -8.1523 0.2910 H 0 0 0 0 0 0 -0.7022 -8.2573 1.9155 H 0 0 0 0 0 0 -1.0857 -10.3930 0.7576 H 0 0 0 0 0 0 -1.8464 -9.5883 -0.5886 H 0 0 0 0 0 0 -2.9288 -9.7470 2.2802 H 0 0 0 0 0 0 -3.6031 -10.5377 0.8705 H 0 0 0 0 0 0 -3.0905 -7.1704 2.4044 H 0 0 0 0 0 0 -3.9233 -6.3595 1.0979 H 0 0 0 0 0 0 -3.9024 -8.4457 0.9295 N 0 3 0 0 0 0 -4.7804 -8.5215 1.4237 H 0 0 0 0 0 0 -4.0937 -8.3948 -0.0614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 57 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC03987099 > 26_S_25_31_28_27 > -21.399 > 0.000128653 > 1 > 26_S_25_31_28_27 $$$$ ZINC03987470 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.3899 -4.8027 -3.0258 C 0 0 0 0 0 0 -2.2340 -5.4766 -2.1054 O 0 0 0 0 0 0 -2.9908 -4.7217 -1.2322 C 0 0 0 0 0 0 -2.9267 -3.3097 -1.1530 C 0 0 0 0 0 0 -3.7334 -2.6066 -0.2313 C 0 0 0 0 0 0 -4.6068 -3.3158 0.6224 C 0 0 0 0 0 0 -4.6849 -4.7277 0.5569 C 0 0 0 0 0 0 -3.8700 -5.4159 -0.3702 C 0 0 0 0 0 0 -3.9470 -6.7821 -0.4442 O 0 0 0 0 0 0 -3.0039 -7.4351 0.3873 C 0 0 0 0 0 0 -5.5113 -5.4890 1.3585 O 0 0 0 0 0 0 -6.4019 -4.8211 2.2386 C 0 0 0 0 0 0 -3.6515 -1.1764 -0.1489 N 0 0 0 0 0 0 -2.7202 -0.6721 0.7182 C 0 0 0 0 0 0 -1.9990 -1.4284 1.3797 O 0 0 0 0 0 0 -2.6085 0.7948 0.8326 C 0 0 0 0 0 0 -1.7276 1.4196 1.6548 C 0 0 0 0 0 0 -0.8083 0.8439 2.5222 N 0 0 0 0 0 0 0.1372 1.6008 3.2047 N 0 0 0 0 0 0 1.2356 1.0282 3.7137 C 0 0 0 0 0 0 1.4535 -0.1797 3.6225 O 0 0 0 0 0 0 2.1534 1.9380 4.4786 C 0 0 0 0 0 0 2.3413 3.2858 4.0888 C 0 0 0 0 0 0 3.2171 4.1202 4.8115 C 0 0 0 0 0 0 3.9186 3.6135 5.9220 C 0 0 0 0 0 0 3.7507 2.2695 6.3057 C 0 0 0 0 0 0 2.8757 1.4348 5.5831 C 0 0 0 0 0 0 -3.5054 1.5993 0.0013 C 0 0 0 0 0 0 -3.5254 2.8297 -0.0108 O 0 0 0 0 0 0 -4.3500 0.9327 -0.7885 N 0 0 0 0 0 0 -4.4892 -0.4043 -0.9244 C 0 0 0 0 0 0 -5.6471 -0.9369 -2.0043 S 0 0 0 0 0 0 -0.8924 -5.5366 -3.6596 H 0 0 0 0 0 0 -1.9595 -4.1378 -3.6766 H 0 0 0 0 0 0 -0.6151 -4.2325 -2.5117 H 0 0 0 0 0 0 -2.2635 -2.7468 -1.7904 H 0 0 0 0 0 0 -5.2086 -2.7578 1.3220 H 0 0 0 0 0 0 -3.1537 -7.1731 1.4357 H 0 0 0 0 0 0 -3.1181 -8.5146 0.2912 H 0 0 0 0 0 0 -1.9816 -7.1789 0.1055 H 0 0 0 0 0 0 -7.0804 -4.1617 1.6953 H 0 0 0 0 0 0 -7.0094 -5.5593 2.7620 H 0 0 0 0 0 0 -5.8612 -4.2462 2.9914 H 0 0 0 0 0 0 -1.7059 2.5012 1.6891 H 0 0 0 0 0 0 -0.6524 -0.1670 2.5343 H 0 0 0 0 0 0 -0.0728 2.5760 3.3515 H 0 0 0 0 0 0 1.8289 3.6884 3.2272 H 0 0 0 0 0 0 3.3577 5.1485 4.5102 H 0 0 0 0 0 0 4.5926 4.2525 6.4744 H 0 0 0 0 0 0 4.2961 1.8759 7.1515 H 0 0 0 0 0 0 2.7565 0.4008 5.8773 H 0 0 0 0 0 0 -4.9620 1.4993 -1.3556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 M END > ZINC03987470 > 45.2726 > 5.75734e-05 > 1 $$$$ ZINC03988018 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -0.8674 4.3448 -5.3754 C 0 0 0 0 0 0 -0.4476 4.1872 -3.9968 N 0 0 0 0 0 0 -1.2621 3.7391 -2.9628 C 0 0 0 0 0 0 -0.5282 3.7196 -1.8089 C 0 0 0 0 0 0 0.7891 4.1953 -2.0989 C 0 0 0 0 0 0 0.8149 4.4870 -3.4961 C 0 0 0 0 0 0 1.9707 4.9923 -4.1211 C 0 0 0 0 0 0 3.1296 5.2247 -3.3579 C 0 0 0 0 0 0 3.1322 4.9295 -1.9810 C 0 0 0 0 0 0 1.9724 4.4291 -1.3587 C 0 0 0 0 0 0 4.5712 5.1545 -1.0596 Cl 0 0 0 0 0 0 -1.0568 3.3777 -0.4796 C 0 0 0 0 0 0 -0.7881 2.2915 0.2701 C 0 0 0 0 0 0 -1.4893 2.4587 1.5286 C 0 0 0 0 0 0 -1.5013 1.7282 2.5147 O 0 0 0 0 0 0 -2.1480 3.6072 1.4329 N 0 0 0 0 0 0 -1.9494 4.2263 0.2772 C 0 0 0 0 0 0 -2.4421 5.3034 -0.0415 O 0 0 0 0 0 0 0.1466 1.1930 -0.0442 C 0 0 0 0 0 0 -0.1530 -0.1890 0.2124 C 0 0 0 0 0 0 -1.2154 -0.9532 0.7547 C 0 0 0 0 0 0 -1.1311 -2.3588 0.8358 C 0 0 0 0 0 0 0.0164 -3.0338 0.3764 C 0 0 0 0 0 0 1.0881 -2.3002 -0.1663 C 0 0 0 0 0 0 0.9936 -0.8979 -0.2426 C 0 0 0 0 0 0 1.8527 0.0901 -0.7067 N 0 0 0 0 0 0 1.3201 1.3393 -0.6171 N 0 0 0 0 0 0 3.1819 -0.0982 -1.2721 C 0 0 0 0 0 0 4.0184 1.1956 -1.3803 C 0 0 0 0 0 0 5.4840 0.9242 -1.7615 C 0 0 0 0 0 0 6.0670 2.9109 -3.1275 C 0 0 0 0 0 0 7.7186 2.0135 -1.5237 C 0 0 0 0 0 0 8.1977 3.2477 -0.7473 C 0 0 0 0 0 0 7.2254 3.4953 0.2510 O 0 0 0 0 0 0 -0.2161 3.7639 -6.0290 H 0 0 0 0 0 0 -1.8941 4.0007 -5.5052 H 0 0 0 0 0 0 -0.8110 5.3967 -5.6583 H 0 0 0 0 0 0 -2.3004 3.4847 -3.1299 H 0 0 0 0 0 0 1.9511 5.2229 -5.1759 H 0 0 0 0 0 0 4.0117 5.6351 -3.8283 H 0 0 0 0 0 0 1.9795 4.2103 -0.3018 H 0 0 0 0 0 0 -2.7281 3.9785 2.1657 H 0 0 0 0 0 0 -2.1001 -0.4560 1.1251 H 0 0 0 0 0 0 -1.9517 -2.9227 1.2592 H 0 0 0 0 0 0 0.0704 -4.1119 0.4453 H 0 0 0 0 0 0 1.9691 -2.8136 -0.5182 H 0 0 0 0 0 0 3.6991 -0.8232 -0.6418 H 0 0 0 0 0 0 3.0655 -0.5612 -2.2529 H 0 0 0 0 0 0 3.5424 1.8568 -2.1052 H 0 0 0 0 0 0 3.9934 1.7200 -0.4228 H 0 0 0 0 0 0 5.8982 0.2724 -0.9906 H 0 0 0 0 0 0 5.5468 0.3677 -2.6984 H 0 0 0 0 0 0 5.0087 3.0859 -3.3163 H 0 0 0 0 0 0 6.5546 3.8862 -3.1032 H 0 0 0 0 0 0 6.4654 2.3539 -3.9768 H 0 0 0 0 0 0 7.8715 1.1460 -0.8796 H 0 0 0 0 0 0 8.3236 1.8400 -2.4155 H 0 0 0 0 0 0 9.1748 3.0690 -0.2936 H 0 0 0 0 0 0 8.2930 4.1223 -1.3937 H 0 0 0 0 0 0 7.5323 4.1871 0.8303 H 0 0 0 0 0 0 6.2798 2.1772 -1.8554 N 0 3 2 0 0 0 5.9796 2.7773 -1.0861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 41 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 19 27 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 61 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03988018 > 61_S_32_30_31_62 > 20.4234 > 9.55832e-05 > 1 > 61_S_32_30_31_62 $$$$ ZINC03988019 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 3.8250 -3.2441 1.7822 C 0 0 0 0 0 0 3.4266 -2.8924 0.3439 C 0 0 0 0 0 0 2.4288 -1.8397 0.3162 N 0 0 0 0 0 0 1.0601 -2.0589 0.4110 C 0 0 0 0 0 0 0.4188 -0.8514 0.3654 C 0 0 0 0 0 0 1.4005 0.1795 0.2357 C 0 0 0 0 0 0 2.6716 -0.4727 0.2056 C 0 0 0 0 0 0 3.8720 0.2574 0.1039 C 0 0 0 0 0 0 3.8261 1.6627 0.0361 C 0 0 0 0 0 0 2.5856 2.3265 0.0800 C 0 0 0 0 0 0 1.3872 1.5923 0.1720 C 0 0 0 0 0 0 2.5366 4.0474 0.0367 Cl 0 0 0 0 0 0 -1.0357 -0.6566 0.5032 C 0 0 0 0 0 0 -1.8145 -1.1330 1.4928 C 0 0 0 0 0 0 -3.1790 -0.7551 1.1877 C 0 0 0 0 0 0 -4.2020 -0.9463 1.8376 O 0 0 0 0 0 0 -3.1281 -0.1297 0.0157 N 0 0 0 0 0 0 -1.8965 -0.0263 -0.4706 C 0 0 0 0 0 0 -1.5919 0.5227 -1.5239 O 0 0 0 0 0 0 -1.3214 -1.7309 2.7483 C 0 0 0 0 0 0 -1.9446 -2.8173 3.4510 C 0 0 0 0 0 0 -3.1047 -3.6201 3.3332 C 0 0 0 0 0 0 -3.3732 -4.6455 4.2640 C 0 0 0 0 0 0 -2.4872 -4.8951 5.3303 C 0 0 0 0 0 0 -1.3228 -4.1163 5.4701 C 0 0 0 0 0 0 -1.0643 -3.0936 4.5392 C 0 0 0 0 0 0 -0.0274 -2.1789 4.3922 N 0 0 0 0 0 0 -0.2000 -1.3649 3.3211 N 0 0 0 0 0 0 1.1697 -2.0211 5.2126 C 0 0 0 0 0 0 2.0986 -0.8810 4.7261 C 0 0 0 0 0 0 3.3822 -0.7009 5.5499 C 0 0 0 0 0 0 5.2023 0.8522 6.1435 C 0 0 0 0 0 0 4.6452 0.5134 3.7742 C 0 0 0 0 0 0 4.5572 -4.0524 1.7917 H 0 0 0 0 0 0 4.2667 -2.3876 2.2896 H 0 0 0 0 0 0 2.9605 -3.5737 2.3601 H 0 0 0 0 0 0 3.0224 -3.7705 -0.1626 H 0 0 0 0 0 0 4.2969 -2.5785 -0.2338 H 0 0 0 0 0 0 0.6549 -3.0564 0.5151 H 0 0 0 0 0 0 4.8188 -0.2577 0.0506 H 0 0 0 0 0 0 4.7363 2.2383 -0.0626 H 0 0 0 0 0 0 0.4432 2.1168 0.1839 H 0 0 0 0 0 0 -3.9387 0.2397 -0.4517 H 0 0 0 0 0 0 -3.8046 -3.4382 2.5300 H 0 0 0 0 0 0 -4.2703 -5.2418 4.1615 H 0 0 0 0 0 0 -2.7063 -5.6833 6.0381 H 0 0 0 0 0 0 -0.6418 -4.3057 6.2851 H 0 0 0 0 0 0 0.8472 -1.8413 6.2391 H 0 0 0 0 0 0 1.7018 -2.9734 5.2079 H 0 0 0 0 0 0 2.3619 -1.0809 3.6861 H 0 0 0 0 0 0 1.5340 0.0534 4.7327 H 0 0 0 0 0 0 3.1079 -0.6347 6.6046 H 0 0 0 0 0 0 4.0220 -1.5801 5.4501 H 0 0 0 0 0 0 5.9689 0.0754 6.1628 H 0 0 0 0 0 0 5.6871 1.7977 5.8941 H 0 0 0 0 0 0 4.7984 0.9531 7.1524 H 0 0 0 0 0 0 3.8344 0.4699 3.0463 H 0 0 0 0 0 0 5.2078 1.4223 3.5544 H 0 0 0 0 0 0 5.3046 -0.3386 3.6007 H 0 0 0 0 0 0 4.1323 0.5287 5.1687 N 0 3 0 0 0 0 3.4711 1.2941 5.2172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 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 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 20 28 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 60 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 60 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03988019 > 31.1754 > 7.29257e-05 > 1 $$$$ ZINC03989903 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.1177 -4.6734 -4.3306 C 0 0 0 0 0 0 -5.0958 -5.0820 -2.0962 C 0 0 0 0 0 0 -3.5886 -4.9579 -1.8552 C 0 0 0 0 0 0 -3.2632 -3.5318 -2.2801 C 0 0 2 0 0 0 -3.5155 -2.8617 -1.4571 H 0 0 0 0 0 0 -4.2093 -3.3299 -3.4694 C 0 0 0 0 0 0 -1.8952 -3.4476 -2.6500 O 0 0 0 0 0 0 -1.2216 -2.2667 -2.4136 C 0 0 0 0 0 0 -1.8536 -1.0008 -2.3991 C 0 0 0 0 0 0 -1.1226 0.1714 -2.1166 C 0 0 0 0 0 0 0.2649 0.0907 -1.8895 C 0 0 0 0 0 0 0.9089 -1.1605 -1.9293 C 0 0 0 0 0 0 0.1707 -2.3318 -2.1876 C 0 0 0 0 0 0 0.9752 -3.8581 -2.2066 Cl 0 0 0 0 0 0 -1.7490 1.3572 -2.0753 N 0 0 0 0 0 0 -2.4758 2.0694 -0.6807 S 0 0 0 0 0 0 -3.4840 2.9998 -1.2049 O 0 0 0 0 0 0 -1.3358 2.5532 0.1094 O 0 0 0 0 0 0 -3.2752 0.6937 0.1772 C 0 0 0 0 0 0 -2.7135 0.3034 1.4107 C 0 0 0 0 0 0 -3.2444 -0.7860 2.1240 C 0 0 0 0 0 0 -4.3325 -1.5038 1.5978 C 0 0 0 0 0 0 -4.8972 -1.1331 0.3594 C 0 0 0 0 0 0 -4.3851 -0.0198 -0.3580 C 0 0 0 0 0 0 -4.9936 0.3158 -1.5891 C 0 0 0 0 0 0 -6.0499 -0.4526 -2.1099 C 0 0 0 0 0 0 -6.5418 -1.5828 -1.4175 C 0 0 0 0 0 0 -5.9628 -1.8949 -0.1647 C 0 0 0 0 0 0 -7.5181 -2.3696 -1.9512 N 0 0 0 0 0 0 -8.1861 -2.0293 -3.2114 C 0 0 0 0 0 0 -8.3513 -3.2189 -1.0936 C 0 0 0 0 0 0 -7.0531 -5.1544 -4.0401 H 0 0 0 0 0 0 -6.3580 -3.8954 -5.0566 H 0 0 0 0 0 0 -5.4909 -5.4173 -4.8256 H 0 0 0 0 0 0 -5.3748 -6.1040 -2.3597 H 0 0 0 0 0 0 -5.6391 -4.8225 -1.1871 H 0 0 0 0 0 0 -3.0544 -5.6630 -2.4948 H 0 0 0 0 0 0 -3.2998 -5.1669 -0.8242 H 0 0 0 0 0 0 -4.4250 -2.2806 -3.6698 H 0 0 0 0 0 0 -3.7412 -3.7424 -4.3657 H 0 0 0 0 0 0 -2.9033 -0.9085 -2.6143 H 0 0 0 0 0 0 0.8421 0.9794 -1.6715 H 0 0 0 0 0 0 1.9729 -1.2249 -1.7515 H 0 0 0 0 0 0 -1.2106 2.0928 -2.5097 H 0 0 0 0 0 0 -1.8708 0.8474 1.8143 H 0 0 0 0 0 0 -2.8136 -1.0692 3.0747 H 0 0 0 0 0 0 -4.7281 -2.3399 2.1580 H 0 0 0 0 0 0 -4.6587 1.1603 -2.1720 H 0 0 0 0 0 0 -6.4680 -0.1363 -3.0539 H 0 0 0 0 0 0 -6.3187 -2.7334 0.4148 H 0 0 0 0 0 0 -7.4719 -1.8460 -4.0148 H 0 0 0 0 0 0 -8.8522 -2.8219 -3.5561 H 0 0 0 0 0 0 -8.7899 -1.1278 -3.0868 H 0 0 0 0 0 0 -8.7145 -2.6497 -0.2352 H 0 0 0 0 0 0 -9.2337 -3.6042 -1.6075 H 0 0 0 0 0 0 -7.7988 -4.0784 -0.7152 H 0 0 0 0 0 0 -5.4410 -4.0936 -3.1476 N 0 3 1 0 0 0 -6.1113 -3.4462 -2.7218 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 57 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 57 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03989903 > 4_R_7_6_3_5 > 57_S_6_2_1_58 > 43.4231 > 0.000110018 > 1 > 4_R_7_6_3_5 > 57_S_6_2_1_58 $$$$ ZINC03990582 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.1847 4.7659 3.9904 C 0 0 0 0 0 0 1.1206 3.6716 2.8866 S 0 0 0 0 0 0 1.5429 4.5833 1.4217 C 0 0 0 0 0 0 1.5428 5.9952 1.4510 C 0 0 0 0 0 0 1.8563 6.7334 0.2952 C 0 0 0 0 0 0 2.1719 6.0627 -0.8989 C 0 0 0 0 0 0 2.1787 4.6558 -0.9306 C 0 0 0 0 0 0 1.8729 3.8984 0.2216 C 0 0 0 0 0 0 1.9030 2.4282 0.1244 C 0 0 0 0 0 0 2.8691 1.6736 0.8235 C 0 0 0 0 0 0 2.8958 0.2692 0.7294 C 0 0 0 0 0 0 1.9603 -0.4080 -0.0850 C 0 0 0 0 0 0 0.9861 0.3441 -0.7846 C 0 0 0 0 0 0 0.9679 1.7473 -0.6829 C 0 0 0 0 0 0 0.0405 -0.2778 -1.5308 F 0 0 0 0 0 0 1.9759 -1.8323 -0.1665 N 0 0 0 0 0 0 2.0888 -2.5804 1.1025 C 0 0 0 0 0 0 1.6421 -4.0526 1.0367 C 0 0 0 0 0 0 2.2155 -4.7398 -0.2034 C 0 0 0 0 0 0 1.7613 -3.9615 -1.4456 C 0 0 1 0 0 0 0.6745 -4.0450 -1.5187 H 0 0 0 0 0 0 2.0429 -2.4525 -1.3735 C 0 0 0 0 0 0 2.3751 -1.8822 -2.4192 O 0 0 0 0 0 0 2.3309 -4.4934 -2.6800 N 0 0 0 0 0 0 1.9202 -5.5950 -3.3141 C 0 0 0 0 0 0 1.0901 -6.3687 -2.8477 O 0 0 0 0 0 0 2.4486 -5.8089 -4.7046 C 0 0 0 0 0 0 1.6628 -6.5075 -5.6457 C 0 0 0 0 0 0 2.1607 -6.7308 -6.9484 C 0 0 0 0 0 0 3.4466 -6.2606 -7.2881 C 0 0 0 0 0 0 3.7365 -5.3775 -5.0943 C 0 0 0 0 0 0 3.9743 -6.4403 -8.5067 N 0 0 0 0 0 0 -0.2050 4.1968 4.8344 H 0 0 0 0 0 0 0.8214 5.5584 4.3833 H 0 0 0 0 0 0 -0.6568 5.2149 3.4622 H 0 0 0 0 0 0 1.3066 6.5300 2.3570 H 0 0 0 0 0 0 1.8538 7.8137 0.3258 H 0 0 0 0 0 0 2.4121 6.6263 -1.7893 H 0 0 0 0 0 0 2.4285 4.1491 -1.8514 H 0 0 0 0 0 0 3.5893 2.1819 1.4496 H 0 0 0 0 0 0 3.6473 -0.2743 1.2822 H 0 0 0 0 0 0 0.2138 2.3050 -1.2182 H 0 0 0 0 0 0 3.1335 -2.5495 1.4148 H 0 0 0 0 0 0 1.5217 -2.0664 1.8809 H 0 0 0 0 0 0 1.9511 -4.5789 1.9410 H 0 0 0 0 0 0 0.5520 -4.1037 1.0129 H 0 0 0 0 0 0 3.3045 -4.7714 -0.1451 H 0 0 0 0 0 0 1.8687 -5.7734 -0.2469 H 0 0 0 0 0 0 2.8821 -3.8034 -3.1733 H 0 0 0 0 0 0 0.6822 -6.8677 -5.3620 H 0 0 0 0 0 0 1.5414 -7.2636 -7.6573 H 0 0 0 0 0 0 4.4214 -4.8613 -4.4319 H 0 0 0 0 0 0 4.8909 -6.1041 -8.7633 H 0 0 0 0 0 0 3.4707 -6.9166 -9.2425 H 0 0 0 0 0 0 4.1788 -5.6109 -6.3565 N 0 3 0 0 0 0 5.1168 -5.2724 -6.5851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 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 42 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 32 1 0 0 0 30 55 2 0 0 0 31 52 1 0 0 0 31 55 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03990582 > 20_S_24_22_19_21 > 44.9768 > 0.000111918 > 1 > 20_S_24_22_19_21 $$$$ ZINC03993208 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5489 2.7224 -7.2944 C 0 0 0 0 0 0 -2.3758 2.2436 -6.4645 C 0 0 0 0 0 0 -2.1626 0.8655 -6.2655 C 0 0 0 0 0 0 -1.0726 0.4228 -5.4919 C 0 0 0 0 0 0 -0.1786 1.3486 -4.9122 C 0 0 0 0 0 0 -0.4051 2.7330 -5.1053 C 0 0 0 0 0 0 -1.4956 3.1749 -5.8790 C 0 0 0 0 0 0 0.8869 0.8199 -4.1322 N 0 0 0 0 0 0 2.0166 1.4127 -3.7101 C 0 0 0 0 0 0 2.3356 2.5746 -3.9564 O 0 0 0 0 0 0 2.9459 0.5297 -2.8801 C 0 0 0 0 0 0 4.2849 1.2169 -2.5415 C 0 0 0 0 0 0 5.2196 0.3308 -1.7230 C 0 0 0 0 0 0 4.8946 -0.8175 -1.4248 O 0 0 0 0 0 0 6.3833 0.8849 -1.3580 N 0 0 0 0 0 0 7.3445 0.2339 -0.6583 N 0 0 0 0 0 0 8.3902 0.8526 -0.2228 C 0 0 0 0 0 0 8.6942 2.2899 -0.1834 C 0 0 0 0 0 0 7.7804 3.2846 -0.2354 C 0 0 0 0 0 0 8.0870 4.6122 -0.0744 O 0 0 0 0 0 0 9.3703 4.9692 0.2700 C 0 0 0 0 0 0 9.6495 6.3329 0.4898 C 0 0 0 0 0 0 10.9486 6.7446 0.8450 C 0 0 0 0 0 0 11.9756 5.7928 0.9820 C 0 0 0 0 0 0 11.7059 4.4295 0.7645 C 0 0 0 0 0 0 10.4041 4.0113 0.4084 C 0 0 0 0 0 0 10.1089 2.5770 0.1747 C 0 0 0 0 0 0 10.9949 1.7229 0.2614 O 0 0 0 0 0 0 13.8369 6.3846 1.4909 Br 0 0 0 0 0 0 -4.4196 2.8819 -6.6580 H 0 0 0 0 0 0 -3.3128 3.6615 -7.7957 H 0 0 0 0 0 0 -3.8106 1.9906 -8.0591 H 0 0 0 0 0 0 -2.8341 0.1419 -6.7046 H 0 0 0 0 0 0 -0.9291 -0.6388 -5.3543 H 0 0 0 0 0 0 0.2388 3.4786 -4.6643 H 0 0 0 0 0 0 -1.6519 4.2350 -6.0167 H 0 0 0 0 0 0 0.8029 -0.1547 -3.8926 H 0 0 0 0 0 0 2.4295 0.2515 -1.9603 H 0 0 0 0 0 0 3.1351 -0.3931 -3.4306 H 0 0 0 0 0 0 4.7965 1.5032 -3.4615 H 0 0 0 0 0 0 4.0979 2.1344 -1.9817 H 0 0 0 0 0 0 6.6021 1.8289 -1.6378 H 0 0 0 0 0 0 9.1920 0.2143 0.1511 H 0 0 0 0 0 0 6.7172 3.1582 -0.3639 H 0 0 0 0 0 0 8.8625 7.0656 0.3853 H 0 0 0 0 0 0 11.1611 7.7901 1.0131 H 0 0 0 0 0 0 12.5037 3.7083 0.8724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03993208 > -16.8012 > 9.07963e-05 > 1 $$$$ ZINC03993772 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.8480 -4.7725 8.2581 C 0 0 0 0 0 0 -4.7466 -3.6914 7.3427 O 0 0 0 0 0 0 -4.2655 -3.9125 6.1216 C 0 0 0 0 0 0 -3.8826 -4.9926 5.6716 O 0 0 0 0 0 0 -4.2265 -2.6535 5.2614 C 0 0 0 0 0 0 -3.6103 -2.0037 2.9217 C 0 0 0 0 0 0 -3.1545 -2.6204 1.5822 C 0 0 0 0 0 0 -3.1359 -1.5757 0.4495 C 0 0 0 0 0 0 -2.2575 -0.3626 0.8059 C 0 0 0 0 0 0 -2.7519 0.2561 2.1301 C 0 0 0 0 0 0 -2.7536 -0.7691 3.2753 C 0 0 0 0 0 0 -0.8546 -0.7536 0.8738 N 0 0 0 0 0 0 0.2394 0.0652 0.8107 C 0 0 0 0 0 0 0.0555 1.3704 0.9381 N 0 0 0 0 0 0 1.1600 2.1451 0.8742 C 0 0 0 0 0 0 2.4485 1.6080 0.6944 C 0 0 0 0 0 0 2.4924 0.1934 0.5784 C 0 0 0 0 0 0 1.3783 -0.5776 0.6345 N 0 0 0 0 0 0 3.7803 -0.3480 0.4017 C 0 0 0 0 0 0 4.8874 0.4122 0.3407 N 0 0 0 0 0 0 4.7228 1.7278 0.4595 C 0 0 0 0 0 0 3.5635 2.3620 0.6363 N 0 0 0 0 0 0 3.8875 -1.6845 0.2754 N 0 0 0 0 0 0 4.8364 -2.5429 -0.1431 C 0 0 0 0 0 0 4.4742 -3.5962 -1.0085 C 0 0 0 0 0 0 5.4453 -4.5164 -1.4491 C 0 0 0 0 0 0 6.7813 -4.3951 -1.0232 C 0 0 0 0 0 0 7.1494 -3.3495 -0.1524 C 0 0 0 0 0 0 6.1775 -2.4291 0.2865 C 0 0 0 0 0 0 8.7820 -3.1918 0.3871 Cl 0 0 0 0 0 0 7.7018 -5.2905 -1.4520 F 0 0 0 0 0 0 -3.8690 -5.2118 8.4548 H 0 0 0 0 0 0 -5.2583 -4.4218 9.2053 H 0 0 0 0 0 0 -5.5063 -5.5519 7.8715 H 0 0 0 0 0 0 -3.6827 -1.8645 5.7820 H 0 0 0 0 0 0 -5.2460 -2.3103 5.0811 H 0 0 0 0 0 0 -4.6488 -1.6857 2.8049 H 0 0 0 0 0 0 -3.8153 -3.4400 1.2952 H 0 0 0 0 0 0 -2.1581 -3.0533 1.6849 H 0 0 0 0 0 0 -4.1536 -1.2344 0.2509 H 0 0 0 0 0 0 -2.7927 -2.0309 -0.4814 H 0 0 0 0 0 0 -2.3480 0.3842 0.0135 H 0 0 0 0 0 0 -2.1442 1.1193 2.4047 H 0 0 0 0 0 0 -3.7603 0.6482 1.9873 H 0 0 0 0 0 0 -3.1248 -0.2782 4.1755 H 0 0 0 0 0 0 -1.7243 -1.0639 3.4870 H 0 0 0 0 0 0 -0.6218 -1.6915 0.5932 H 0 0 0 0 0 0 1.0175 3.2110 0.9723 H 0 0 0 0 0 0 5.6129 2.3379 0.4114 H 0 0 0 0 0 0 2.9347 -2.0305 0.2554 H 0 0 0 0 0 0 3.4556 -3.7053 -1.3510 H 0 0 0 0 0 0 5.1722 -5.3197 -2.1167 H 0 0 0 0 0 0 6.4747 -1.6354 0.9558 H 0 0 0 0 0 0 -3.5591 -3.0203 3.9933 N 0 3 0 0 0 0 -4.0139 -3.8719 3.6883 H 0 0 0 0 0 0 -2.6031 -3.2716 4.2034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 54 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 54 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 22 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03993772 > -126.265 > 0.000106467 > 1 $$$$ ZINC03994648 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.1869 6.1292 -3.9482 C 0 0 0 0 0 0 4.4745 5.9548 -4.4890 C 0 0 0 0 0 0 5.2366 4.8260 -4.1337 C 0 0 0 0 0 0 4.7085 3.8668 -3.2500 C 0 0 0 0 0 0 3.4048 4.0155 -2.7246 C 0 0 0 0 0 0 2.6570 5.1710 -3.0628 C 0 0 0 0 0 0 2.9450 3.0437 -1.8229 N 0 0 0 0 0 0 1.7850 2.4809 -1.9344 C 0 0 0 0 0 0 0.8750 2.7825 -2.9361 N 0 0 0 0 0 0 -0.3993 2.5050 -3.2639 C 0 0 0 0 0 0 -1.3830 2.0689 -2.3492 C 0 0 0 0 0 0 -2.6928 1.8113 -2.8003 C 0 0 0 0 0 0 -3.0252 1.9996 -4.1584 C 0 0 0 0 0 0 -2.0467 2.4536 -5.0672 C 0 0 0 0 0 0 -0.7381 2.7106 -4.6146 C 0 0 0 0 0 0 0.2296 3.1741 -5.4637 O 0 0 0 0 0 0 -4.3776 1.7337 -4.6206 C 0 0 0 0 0 0 -5.4525 1.5226 -4.9877 N 0 0 0 0 0 0 1.3996 1.4940 -1.0244 N 0 0 0 0 0 0 1.3579 0.1527 -1.6343 C 0 0 0 0 0 0 0.5497 -0.8635 -0.8185 C 0 0 0 0 0 0 1.0937 -0.9512 0.6042 C 0 0 0 0 0 0 1.0892 0.4467 1.2234 C 0 0 0 0 0 0 1.8860 1.4705 0.3774 C 0 0 2 0 0 0 2.9169 1.1172 0.3449 H 0 0 0 0 0 0 1.8169 2.8481 1.1040 C 0 0 0 0 0 0 4.2410 3.3181 1.5044 C 0 0 0 0 0 0 5.4343 4.1519 1.0080 C 0 0 0 0 0 0 5.1721 5.6530 1.1867 C 0 0 0 0 0 0 3.8590 6.0427 0.4956 C 0 0 0 0 0 0 2.6877 5.1697 0.9819 C 0 0 0 0 0 0 5.8424 2.2852 -2.7018 Br 0 0 0 0 0 0 2.6065 7.0019 -4.2141 H 0 0 0 0 0 0 4.8823 6.6894 -5.1695 H 0 0 0 0 0 0 6.2315 4.6948 -4.5339 H 0 0 0 0 0 0 1.6713 5.3363 -2.6521 H 0 0 0 0 0 0 1.2529 3.2190 -3.7762 H 0 0 0 0 0 0 -1.1493 1.9268 -1.3054 H 0 0 0 0 0 0 -3.4451 1.4707 -2.1019 H 0 0 0 0 0 0 -2.3118 2.6056 -6.1043 H 0 0 0 0 0 0 -0.0487 3.2307 -6.3683 H 0 0 0 0 0 0 2.3823 -0.2061 -1.7518 H 0 0 0 0 0 0 0.9435 0.1869 -2.6436 H 0 0 0 0 0 0 0.5927 -1.8431 -1.2971 H 0 0 0 0 0 0 -0.5022 -0.5748 -0.8035 H 0 0 0 0 0 0 2.1066 -1.3566 0.5926 H 0 0 0 0 0 0 0.4876 -1.6358 1.1992 H 0 0 0 0 0 0 0.0570 0.7836 1.3359 H 0 0 0 0 0 0 1.5019 0.3830 2.2315 H 0 0 0 0 0 0 0.8854 3.3425 0.8219 H 0 0 0 0 0 0 1.7640 2.7169 2.1862 H 0 0 0 0 0 0 4.1257 3.4377 2.5832 H 0 0 0 0 0 0 4.4575 2.2646 1.3283 H 0 0 0 0 0 0 5.6272 3.9336 -0.0445 H 0 0 0 0 0 0 6.3401 3.8665 1.5459 H 0 0 0 0 0 0 6.0006 6.2310 0.7731 H 0 0 0 0 0 0 5.1248 5.9009 2.2485 H 0 0 0 0 0 0 3.9747 5.9444 -0.5848 H 0 0 0 0 0 0 3.6414 7.0963 0.6793 H 0 0 0 0 0 0 1.7942 5.4310 0.4121 H 0 0 0 0 0 0 2.4702 5.3831 2.0300 H 0 0 0 0 0 0 2.9849 3.7224 0.8161 N 0 3 0 0 0 0 3.1430 3.5786 -0.1875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 17 18 3 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03994648 > 24_R_19_26_23_25 > 10.6145 > 0.00011702 > 1 > 24_R_19_26_23_25 $$$$ ZINC03995744 3D Structure written by MMmdl. 66 72 0 0 1 0 999 V2000 0.0233 4.2273 0.9935 C 0 0 0 0 0 0 0.1188 5.5721 1.4033 C 0 0 0 0 0 0 0.7219 6.5261 0.5641 C 0 0 0 0 0 0 1.2305 6.1337 -0.6869 C 0 0 0 0 0 0 1.1352 4.7894 -1.0967 C 0 0 0 0 0 0 0.5316 3.8214 -0.2638 C 0 0 0 0 0 0 0.4571 2.4295 -0.7430 C 0 0 0 0 0 0 -0.0864 1.3851 -0.0863 C 0 0 0 0 0 0 -0.0881 0.0656 -0.6875 C 0 0 0 0 0 0 0.3603 -0.2177 -1.7950 O 0 0 0 0 0 0 -0.6800 -0.8422 0.1043 N 0 0 0 0 0 0 -0.8289 -2.3206 0.0314 C 0 0 1 0 0 0 -0.2294 -2.8344 1.3664 C 0 0 0 0 0 0 -0.9603 -2.2635 2.6001 C 0 0 0 0 0 0 -2.4668 -2.5337 2.5622 C 0 0 0 0 0 0 -3.0646 -2.8134 3.5952 O 0 0 0 0 0 0 -3.2158 -2.3921 1.2153 C 0 0 1 0 0 0 -3.6379 -1.3883 1.1655 H 0 0 0 0 0 0 -2.3321 -2.7053 -0.0376 C 0 0 1 0 0 0 -2.9441 -2.0614 -1.3106 C 0 0 0 0 0 0 -2.2494 -2.5412 -2.6016 C 0 0 0 0 0 0 -0.1907 -3.0229 -1.2321 C 0 0 1 0 0 0 0.8763 -2.7915 -1.2426 H 0 0 0 0 0 0 -0.3209 -4.5756 -1.1809 C 0 0 0 0 0 0 -1.6771 -5.1216 -0.7443 C 0 0 0 0 0 0 -2.5275 -4.1932 -0.1238 C 0 0 0 0 0 0 -3.7090 -4.4697 0.5365 C 0 0 0 0 0 0 -4.1483 -5.8053 0.5101 C 0 0 0 0 0 0 -3.3691 -6.7909 -0.1433 C 0 0 0 0 0 0 -2.1286 -6.4594 -0.7464 C 0 0 0 0 0 0 -5.3076 -6.1384 1.1366 O 0 0 0 0 0 0 -4.2583 -3.3880 1.1654 O 0 0 0 0 0 0 -0.0608 -2.8912 -3.7424 C 0 0 0 0 0 0 -0.2278 -1.8786 -4.8610 C 0 0 0 0 0 0 -1.2627 -2.0677 -5.9493 C 0 0 0 0 0 0 0.2020 -2.2335 -6.2664 C 0 0 0 0 0 0 0.8366 8.1705 1.0676 Cl 0 0 0 0 0 0 -0.4451 3.5276 1.6667 H 0 0 0 0 0 0 -0.2701 5.8773 2.3640 H 0 0 0 0 0 0 1.6943 6.8672 -1.3305 H 0 0 0 0 0 0 1.5334 4.5103 -2.0615 H 0 0 0 0 0 0 0.8904 2.2601 -1.7204 H 0 0 0 0 0 0 -0.5204 1.5338 0.8903 H 0 0 0 0 0 0 -0.9926 -0.4390 0.9762 H 0 0 0 0 0 0 -0.2690 -3.9220 1.4375 H 0 0 0 0 0 0 0.8303 -2.5804 1.4270 H 0 0 0 0 0 0 -0.5581 -2.7191 3.5062 H 0 0 0 0 0 0 -0.7984 -1.1913 2.7047 H 0 0 0 0 0 0 -2.9051 -0.9733 -1.2505 H 0 0 0 0 0 0 -4.0079 -2.2997 -1.3769 H 0 0 0 0 0 0 -2.5969 -1.9303 -3.4357 H 0 0 0 0 0 0 -2.5537 -3.5630 -2.8352 H 0 0 0 0 0 0 0.4093 -4.9660 -0.4705 H 0 0 0 0 0 0 -0.0459 -5.0406 -2.1269 H 0 0 0 0 0 0 -3.7091 -7.8173 -0.1435 H 0 0 0 0 0 0 -1.5263 -7.2451 -1.1812 H 0 0 0 0 0 0 -5.6686 -5.4119 1.6260 H 0 0 0 0 0 0 1.0093 -2.9786 -3.5463 H 0 0 0 0 0 0 -0.4040 -3.8718 -4.0767 H 0 0 0 0 0 0 -0.0075 -0.8522 -4.5686 H 0 0 0 0 0 0 -1.8714 -2.9703 -5.9411 H 0 0 0 0 0 0 -1.7575 -1.1797 -6.3403 H 0 0 0 0 0 0 0.6755 -1.4548 -6.8630 H 0 0 0 0 0 0 0.5600 -3.2436 -6.4590 H 0 0 0 0 0 0 -0.7646 -2.4700 -2.5033 N 0 3 1 0 0 0 -0.5155 -1.4814 -2.4141 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 19 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 65 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 65 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 65 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03995744 > 12_S_11_22_19_13 > 17_R_32_15_19_18 > 19_R_17_12_26_20 > 22_R_65_12_24_23 > 65_R_22_33_21_66 > 62.2462 > 8.16745e-05 > 1 > 12_S_11_22_19_13 > 17_R_32_15_19_18 > 19_R_17_12_26_20 > 22_R_65_12_24_23 > 65_R_22_33_21_66 $$$$ ZINC04000832 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.8729 2.2438 2.8729 C 0 0 0 0 0 0 -4.5357 0.8552 2.4369 C 0 0 0 0 0 0 -3.4766 0.2884 1.7709 C 0 0 0 0 0 0 -3.7850 -1.1001 1.6600 C 0 0 0 0 0 0 -4.9911 -1.2771 2.2750 C 0 0 0 0 0 0 -5.4598 -0.0958 2.7542 O 0 0 0 0 0 0 -2.3113 1.0585 1.2797 C 0 0 0 0 0 0 -2.3910 2.2617 1.0378 O 0 0 0 0 0 0 -1.1811 0.3424 1.1617 N 0 0 0 0 0 0 0.1006 0.7514 0.7050 C 0 0 0 0 0 0 0.5593 2.0892 0.7639 C 0 0 0 0 0 0 1.8458 2.4203 0.2981 C 0 0 0 0 0 0 2.6925 1.4248 -0.2350 C 0 0 0 0 0 0 2.2480 0.0872 -0.2667 C 0 0 0 0 0 0 0.9630 -0.2470 0.2039 C 0 0 0 0 0 0 4.0279 1.7748 -0.7601 C 0 0 0 0 0 0 4.2069 2.5480 -1.7774 N 0 0 0 0 0 0 3.1227 3.0411 -2.4320 N 0 0 0 0 0 0 3.1402 3.8829 -3.4719 C 0 0 0 0 0 0 4.1644 4.2925 -4.0173 O 0 0 0 0 0 0 1.7511 4.2783 -3.8979 C 0 0 0 0 0 0 1.4642 5.1597 -4.9845 C 0 0 0 0 0 0 0.1056 5.2632 -5.0259 C 0 0 0 0 0 0 -0.3731 4.4714 -4.0019 N 0 0 0 0 0 0 0.6225 3.8671 -3.3164 N 0 0 0 0 0 0 -1.7435 4.2298 -3.6058 C 0 0 0 0 0 0 2.8038 6.1636 -6.3250 I 0 0 0 0 0 0 5.2347 1.2169 -0.0646 C 0 0 0 0 0 0 -5.0387 2.8876 2.0090 H 0 0 0 0 0 0 -5.7758 2.2586 3.4836 H 0 0 0 0 0 0 -4.0610 2.6731 3.4598 H 0 0 0 0 0 0 -3.2048 -1.8757 1.1830 H 0 0 0 0 0 0 -5.6321 -2.1301 2.4479 H 0 0 0 0 0 0 -1.2926 -0.6362 1.3668 H 0 0 0 0 0 0 -0.0578 2.8799 1.1650 H 0 0 0 0 0 0 2.1784 3.4481 0.3421 H 0 0 0 0 0 0 2.8867 -0.6863 -0.6687 H 0 0 0 0 0 0 0.6420 -1.2775 0.1583 H 0 0 0 0 0 0 2.2087 2.7804 -2.0830 H 0 0 0 0 0 0 -0.5438 5.8227 -5.6826 H 0 0 0 0 0 0 -2.0196 3.2034 -3.8481 H 0 0 0 0 0 0 -1.8505 4.3819 -2.5309 H 0 0 0 0 0 0 -2.4133 4.9130 -4.1282 H 0 0 0 0 0 0 5.2295 0.1275 -0.0880 H 0 0 0 0 0 0 6.1595 1.5544 -0.5346 H 0 0 0 0 0 0 5.2567 1.5337 0.9780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04000832 > 27.9283 > 7.16219e-05 > 1 $$$$ ZINC04000836 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -14.3412 -2.1664 -1.1062 C 0 0 0 0 0 0 -12.8645 -2.0045 -0.9600 C 0 0 0 0 0 0 -12.0886 -0.8872 -0.8687 C 0 0 0 0 0 0 -10.7431 -1.3452 -0.7438 C 0 0 0 0 0 0 -10.7019 -2.6790 -0.7587 N 0 0 0 0 0 0 -11.9901 -3.0743 -0.8899 N 0 0 0 0 0 0 -12.2904 -4.4911 -0.9390 C 0 0 0 0 0 0 -9.5541 -0.4319 -0.6147 C 0 0 0 0 0 0 -9.6396 0.7957 -0.6065 O 0 0 0 0 0 0 -8.4002 -1.1038 -0.5105 N 0 0 0 0 0 0 -7.1734 -0.5391 -0.3817 N 0 0 0 0 0 0 -6.1123 -1.2699 -0.2862 C 0 0 0 0 0 0 -6.1496 -2.7883 -0.3068 C 0 0 0 0 0 0 -4.7994 -0.5837 -0.1501 C 0 0 0 0 0 0 -4.7224 0.8257 -0.0275 C 0 0 0 0 0 0 -3.4815 1.4781 0.1020 C 0 0 0 0 0 0 -2.2813 0.7402 0.1194 C 0 0 0 0 0 0 -2.3449 -0.6661 -0.0150 C 0 0 0 0 0 0 -3.5879 -1.3159 -0.1437 C 0 0 0 0 0 0 -1.0674 1.4704 0.2362 N 0 0 0 0 0 0 0.1618 1.0458 0.5711 C 0 0 0 0 0 0 0.4218 -0.1055 0.9167 O 0 0 0 0 0 0 1.1954 2.1060 0.5695 C 0 0 0 0 0 0 1.2873 3.3084 -0.1926 C 0 0 0 0 0 0 2.4512 3.9148 0.1835 C 0 0 0 0 0 0 3.0955 3.1709 1.1197 O 0 0 0 0 0 0 2.3288 2.0659 1.3442 C 0 0 0 0 0 0 2.8752 1.1022 2.3464 C 0 0 0 0 0 0 -12.7889 1.0117 -0.9103 Br 0 0 0 0 0 0 -14.7548 -2.7256 -0.2672 H 0 0 0 0 0 0 -14.8381 -1.1967 -1.1393 H 0 0 0 0 0 0 -14.5837 -2.6980 -2.0261 H 0 0 0 0 0 0 -12.9507 -4.7552 -0.1128 H 0 0 0 0 0 0 -12.7826 -4.7296 -1.8819 H 0 0 0 0 0 0 -11.3760 -5.0808 -0.8607 H 0 0 0 0 0 0 -8.4552 -2.1122 -0.5296 H 0 0 0 0 0 0 -5.7037 -3.1891 0.6038 H 0 0 0 0 0 0 -7.1462 -3.2193 -0.3798 H 0 0 0 0 0 0 -5.5820 -3.1708 -1.1553 H 0 0 0 0 0 0 -5.6206 1.4276 -0.0301 H 0 0 0 0 0 0 -3.4680 2.5543 0.1946 H 0 0 0 0 0 0 -1.4514 -1.2721 -0.0295 H 0 0 0 0 0 0 -3.5830 -2.3906 -0.2405 H 0 0 0 0 0 0 -1.1299 2.4637 0.0877 H 0 0 0 0 0 0 0.5944 3.6819 -0.9320 H 0 0 0 0 0 0 2.9532 4.8279 -0.1039 H 0 0 0 0 0 0 3.1408 0.1598 1.8672 H 0 0 0 0 0 0 3.7676 1.4984 2.8310 H 0 0 0 0 0 0 2.1374 0.8884 3.1197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04000836 > 26.2592 > 0.000131476 > 1 $$$$ ZINC04000865 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9498 7.0402 -0.4129 C 0 0 0 0 0 0 -0.7281 5.6189 -0.8006 C 0 0 0 0 0 0 0.3611 4.9183 -1.2368 C 0 0 0 0 0 0 -0.0813 3.5810 -1.4378 C 0 0 0 0 0 0 -1.4087 3.5547 -1.1110 C 0 0 0 0 0 0 -1.8142 4.8007 -0.7199 O 0 0 0 0 0 0 -2.3810 2.4449 -1.1259 C 0 0 0 0 0 0 -2.0393 1.3188 -1.4835 O 0 0 0 0 0 0 -3.6178 2.7927 -0.7362 N 0 0 0 0 0 0 -4.7986 2.0098 -0.6289 C 0 0 0 0 0 0 -4.8092 0.5934 -0.6360 C 0 0 0 0 0 0 -6.0227 -0.1099 -0.5064 C 0 0 0 0 0 0 -7.2378 0.5884 -0.3597 C 0 0 0 0 0 0 -7.2313 1.9978 -0.3538 C 0 0 0 0 0 0 -6.0190 2.7024 -0.4798 C 0 0 0 0 0 0 -8.5046 -0.1539 -0.2180 C 0 0 0 0 0 0 -9.0894 -0.3883 0.9104 N 0 0 0 0 0 0 -8.4236 0.1213 2.0332 N 0 0 2 0 0 0 -9.1589 1.3872 2.9322 S 0 0 0 0 0 0 -8.2802 1.6600 4.0781 O 0 0 0 0 0 0 -9.4995 2.4544 1.9790 O 0 0 0 0 0 0 -10.6760 0.6316 3.5157 C 0 0 0 0 0 0 -11.8230 0.6491 2.6972 C 0 0 0 0 0 0 -13.0168 0.0555 3.1560 C 0 0 0 0 0 0 -13.0588 -0.5488 4.4286 C 0 0 0 0 0 0 -11.9101 -0.5616 5.2454 C 0 0 0 0 0 0 -10.7141 0.0304 4.7897 C 0 0 0 0 0 0 -14.7686 -1.3980 5.0832 Br 0 0 0 0 0 0 -9.1505 -0.6635 -1.4714 C 0 0 0 0 0 0 -1.6961 7.5046 -1.0575 H 0 0 0 0 0 0 -1.3000 7.1096 0.6170 H 0 0 0 0 0 0 -0.0276 7.6154 -0.4952 H 0 0 0 0 0 0 1.3537 5.3163 -1.3924 H 0 0 0 0 0 0 0.4918 2.7308 -1.7794 H 0 0 0 0 0 0 -3.7018 3.7759 -0.5264 H 0 0 0 0 0 0 -3.8991 0.0204 -0.7318 H 0 0 0 0 0 0 -6.0143 -1.1907 -0.5134 H 0 0 0 0 0 0 -8.1583 2.5434 -0.2421 H 0 0 0 0 0 0 -6.0406 3.7826 -0.4638 H 0 0 0 0 0 0 -7.4668 0.3887 1.8055 H 0 0 0 0 0 0 -11.7736 1.1123 1.7222 H 0 0 0 0 0 0 -13.9004 0.0610 2.5348 H 0 0 0 0 0 0 -11.9499 -1.0261 6.2198 H 0 0 0 0 0 0 -9.8270 0.0269 5.4066 H 0 0 0 0 0 0 -8.4859 -1.3496 -1.9963 H 0 0 0 0 0 0 -10.0792 -1.1949 -1.2593 H 0 0 0 0 0 0 -9.3842 0.1613 -2.1446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04000865 > 15.0353 > 0.000180211 > 1 > 18_R_19_17_40 $$$$ ZINC04000950 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -6.8244 0.5958 -0.6309 C 0 0 0 0 0 0 -4.5597 -0.2955 -0.1649 C 0 0 0 0 0 0 -3.0573 -0.0859 -0.4522 C 0 0 0 0 0 0 -2.6120 1.2958 -0.0596 C 0 0 0 0 0 0 -3.5351 2.2910 0.1671 C 0 0 0 0 0 0 -2.7857 3.8203 0.5868 S 0 0 0 0 0 0 -1.2071 3.1157 0.4094 C 0 0 0 0 0 0 -1.2778 1.7948 0.0803 C 0 0 0 0 0 0 0.0307 1.1268 -0.0976 C 0 0 0 0 0 0 1.1418 1.7420 -0.1332 N 0 0 0 0 0 0 1.1306 3.2221 -0.1757 C 0 0 2 0 0 0 2.0348 3.5855 0.3166 H 0 0 0 0 0 0 -0.0057 3.7980 0.5616 N 0 0 0 0 0 0 1.2105 3.6724 -1.6392 C 0 0 0 0 0 0 0.3162 4.6243 -2.1823 C 0 0 0 0 0 0 0.3963 4.9821 -3.5400 C 0 0 0 0 0 0 1.3585 4.3831 -4.3763 C 0 0 0 0 0 0 2.2894 3.4622 -3.8468 C 0 0 0 0 0 0 2.2046 3.1167 -2.4753 C 0 0 0 0 0 0 3.2269 2.9432 -4.7152 O 0 0 0 0 0 0 4.2017 2.0483 -4.2014 C 0 0 0 0 0 0 1.4220 4.7369 -5.6989 O 0 0 0 0 0 0 0.7361 4.0081 -6.6072 C 0 0 0 0 0 0 -0.0349 3.0834 -6.3323 O 0 0 0 0 0 0 0.9683 4.4330 -7.9889 C 0 0 0 0 0 0 0.4333 3.9157 -9.1415 C 0 0 0 0 0 0 0.8896 4.5834 -10.3174 C 0 0 0 0 0 0 1.7669 5.6012 -10.0450 C 0 0 0 0 0 0 2.0547 5.7614 -8.3324 S 0 0 0 0 0 0 0.0043 -0.2411 -0.1595 O 0 0 0 0 0 0 -5.0170 2.1210 0.0876 C 0 0 0 0 0 0 -7.3789 1.4438 -1.0364 H 0 0 0 0 0 0 -7.0617 -0.2741 -1.2457 H 0 0 0 0 0 0 -7.1904 0.4049 0.3796 H 0 0 0 0 0 0 -4.7149 -0.4251 0.9084 H 0 0 0 0 0 0 -4.8923 -1.2191 -0.6419 H 0 0 0 0 0 0 -2.4900 -0.8453 0.0876 H 0 0 0 0 0 0 -2.8481 -0.2509 -1.5104 H 0 0 0 0 0 0 0.0438 4.7904 0.7515 H 0 0 0 0 0 0 -0.4446 5.0865 -1.5729 H 0 0 0 0 0 0 -0.2916 5.7069 -3.9496 H 0 0 0 0 0 0 2.8879 2.4049 -2.0385 H 0 0 0 0 0 0 3.7417 1.1406 -3.8086 H 0 0 0 0 0 0 4.8770 1.7536 -5.0046 H 0 0 0 0 0 0 4.8030 2.5173 -3.4214 H 0 0 0 0 0 0 -0.2604 3.0878 -9.1749 H 0 0 0 0 0 0 0.5637 4.2957 -11.3072 H 0 0 0 0 0 0 2.2647 6.2636 -10.7400 H 0 0 0 0 0 0 0.9217 -0.4667 -0.2169 H 0 0 0 0 0 0 -5.4294 2.0993 1.0982 H 0 0 0 0 0 0 -5.4645 2.9777 -0.4197 H 0 0 0 0 0 0 -5.3675 0.8660 -0.6338 N 0 3 2 0 0 0 -5.0995 1.0209 -1.5969 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 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 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04000950 > 11_S_10_13_14_12 > 52_R_31_2_1_53 > 20.3758 > 8.03325e-05 > 1 > 11_S_10_13_14_12 > 52_R_31_2_1_53 $$$$ ZINC04000951 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -9.3052 -3.1129 -8.2476 C 0 0 0 0 0 0 -9.3183 -0.9917 -6.9665 C 0 0 0 0 0 0 -9.8152 -0.3295 -5.6633 C 0 0 0 0 0 0 -9.3210 -1.0708 -4.4529 C 0 0 0 0 0 0 -8.8360 -2.3530 -4.5677 C 0 0 0 0 0 0 -8.3313 -3.0185 -3.0262 S 0 0 0 0 0 0 -8.7895 -1.5487 -2.2189 C 0 0 0 0 0 0 -9.2993 -0.6340 -3.0899 C 0 0 0 0 0 0 -9.7459 0.6349 -2.4780 C 0 0 0 0 0 0 -9.5568 0.9488 -1.2634 N 0 0 0 0 0 0 -8.7230 0.0756 -0.4112 C 0 0 1 0 0 0 -9.1737 0.0510 0.5830 H 0 0 0 0 0 0 -8.6738 -1.3276 -0.8530 N 0 0 0 0 0 0 -7.3516 0.7244 -0.2496 C 0 0 0 0 0 0 -6.1955 0.2051 -0.8744 C 0 0 0 0 0 0 -4.9522 0.8402 -0.7017 C 0 0 0 0 0 0 -4.8479 1.9916 0.1035 C 0 0 0 0 0 0 -5.9981 2.5415 0.7148 C 0 0 0 0 0 0 -7.2449 1.8932 0.5333 C 0 0 0 0 0 0 -5.8325 3.6943 1.4536 O 0 0 0 0 0 0 -6.9400 4.1883 2.1914 C 0 0 0 0 0 0 -3.6302 2.6065 0.2417 O 0 0 0 0 0 0 -2.9039 2.3901 1.3621 C 0 0 0 0 0 0 -3.2105 1.6006 2.2589 O 0 0 0 0 0 0 -1.6701 3.1765 1.4159 C 0 0 0 0 0 0 -0.7093 3.1858 2.3950 C 0 0 0 0 0 0 0.3640 4.0837 2.1152 C 0 0 0 0 0 0 0.2066 4.7476 0.9258 C 0 0 0 0 0 0 -1.2698 4.2837 0.1210 S 0 0 0 0 0 0 -10.4621 1.4712 -3.2929 O 0 0 0 0 0 0 -8.7170 -3.1157 -5.8470 C 0 0 0 0 0 0 -9.5141 -4.1829 -8.1963 H 0 0 0 0 0 0 -9.9706 -2.6855 -8.9996 H 0 0 0 0 0 0 -8.2780 -2.9857 -8.5946 H 0 0 0 0 0 0 -8.2573 -0.7756 -7.1088 H 0 0 0 0 0 0 -9.8432 -0.5526 -7.8167 H 0 0 0 0 0 0 -10.9058 -0.2932 -5.6507 H 0 0 0 0 0 0 -9.4810 0.7093 -5.6421 H 0 0 0 0 0 0 -8.2075 -1.9710 -0.2259 H 0 0 0 0 0 0 -6.2491 -0.6793 -1.4896 H 0 0 0 0 0 0 -4.0696 0.4402 -1.1784 H 0 0 0 0 0 0 -8.1472 2.2816 0.9798 H 0 0 0 0 0 0 -6.6272 5.0585 2.7682 H 0 0 0 0 0 0 -7.7491 4.5042 1.5317 H 0 0 0 0 0 0 -7.3150 3.4442 2.8955 H 0 0 0 0 0 0 -0.7465 2.5838 3.2920 H 0 0 0 0 0 0 1.2000 4.2090 2.7890 H 0 0 0 0 0 0 0.8612 5.4805 0.4751 H 0 0 0 0 0 0 -10.6770 2.1911 -2.7165 H 0 0 0 0 0 0 -7.6652 -3.1654 -6.1356 H 0 0 0 0 0 0 -9.0548 -4.1436 -5.7022 H 0 0 0 0 0 0 -9.5117 -2.4695 -6.9288 N 0 3 2 0 0 0 -10.4808 -2.6166 -6.6795 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 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 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04000951 > 11_R_10_13_14_12 > 52_R_31_2_1_53 > 21.0805 > 4.99738e-05 > 1 > 11_R_10_13_14_12 > 52_R_31_2_1_53 $$$$ ZINC04001183 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.9283 0.0391 -0.9416 C 0 0 0 0 0 0 0.0479 -0.4362 0.4763 C 0 0 0 0 0 0 1.5915 -0.4152 0.5054 C 0 0 0 0 0 0 2.1246 0.9572 0.2017 C 0 0 0 0 0 0 1.3185 1.9058 -0.3838 C 0 0 0 0 0 0 2.1572 3.4207 -0.6566 S 0 0 0 0 0 0 3.6162 2.7578 0.0172 C 0 0 0 0 0 0 3.4472 1.4648 0.4099 C 0 0 0 0 0 0 4.6515 0.8140 0.9657 C 0 0 0 0 0 0 5.7475 1.4094 1.1954 N 0 0 0 0 0 0 5.8344 2.8734 1.0206 C 0 0 1 0 0 0 6.7914 3.0941 0.5437 H 0 0 0 0 0 0 4.8168 3.4459 0.1249 N 0 0 0 0 0 0 5.8723 3.5257 2.3970 C 0 0 0 0 0 0 4.7242 4.1090 2.9771 C 0 0 0 0 0 0 4.7993 4.7031 4.2502 C 0 0 0 0 0 0 6.0225 4.7298 4.9494 C 0 0 0 0 0 0 7.1740 4.1235 4.3977 C 0 0 0 0 0 0 7.0856 3.5253 3.1164 C 0 0 0 0 0 0 8.3259 4.1495 5.1558 O 0 0 0 0 0 0 9.5353 3.7051 4.5599 C 0 0 0 0 0 0 6.0793 5.3053 6.1933 O 0 0 0 0 0 0 6.5478 6.5726 6.3164 C 0 0 0 0 0 0 6.8011 7.2931 5.3486 O 0 0 0 0 0 0 6.6857 6.9895 7.7496 C 0 0 0 0 0 0 5.9163 6.3240 8.7398 C 0 0 0 0 0 0 6.0013 6.6881 10.0970 C 0 0 0 0 0 0 6.8609 7.7266 10.4910 C 0 0 0 0 0 0 7.6350 8.3934 9.5255 C 0 0 0 0 0 0 7.5589 8.0360 8.1637 C 0 0 0 0 0 0 8.5891 8.9025 7.0750 Cl 0 0 0 0 0 0 4.5550 -0.5352 1.1818 O 0 0 0 0 0 0 -0.1186 1.7107 -0.7430 C 0 0 0 0 0 0 -2.2660 0.5159 -1.8634 H 0 0 0 0 0 0 -2.1495 -1.0264 -1.0246 H 0 0 0 0 0 0 -2.5183 0.4429 -0.1167 H 0 0 0 0 0 0 -0.3446 0.0513 1.3713 H 0 0 0 0 0 0 -0.2991 -1.4706 0.5067 H 0 0 0 0 0 0 1.9329 -0.7533 1.4853 H 0 0 0 0 0 0 1.9919 -1.1311 -0.2144 H 0 0 0 0 0 0 4.9100 4.4344 -0.0737 H 0 0 0 0 0 0 3.7822 4.1064 2.4514 H 0 0 0 0 0 0 3.9216 5.1541 4.6887 H 0 0 0 0 0 0 7.9407 3.0497 2.6617 H 0 0 0 0 0 0 9.4989 2.6391 4.3323 H 0 0 0 0 0 0 9.7615 4.2632 3.6502 H 0 0 0 0 0 0 10.3582 3.8648 5.2566 H 0 0 0 0 0 0 5.2392 5.5263 8.4706 H 0 0 0 0 0 0 5.4055 6.1710 10.8360 H 0 0 0 0 0 0 6.9311 8.0102 11.5314 H 0 0 0 0 0 0 8.3024 9.1866 9.8303 H 0 0 0 0 0 0 5.4178 -0.7576 1.5022 H 0 0 0 0 0 0 -0.3180 2.1330 -1.7296 H 0 0 0 0 0 0 -0.7411 2.2578 -0.0323 H 0 0 0 0 0 0 -0.4793 0.2654 -0.7288 N 0 3 2 0 0 0 0.0003 -0.1426 -1.5204 H 0 0 0 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 55 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04001183 > 11_R_10_13_14_12 > 55_R_33_2_1_56 > 29.3579 > 6.1266e-05 > 1 > 11_R_10_13_14_12 > 55_R_33_2_1_56 $$$$ ZINC04001277 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -6.1223 5.7597 -1.3449 C 0 0 0 0 0 0 -6.6807 4.3864 -0.9694 C 0 0 0 0 0 0 -5.6199 3.6099 -0.4349 O 0 0 0 0 0 0 -5.8830 2.3170 -0.0329 C 0 0 0 0 0 0 -7.1627 1.7123 -0.0949 C 0 0 0 0 0 0 -7.3690 0.3864 0.3477 C 0 0 0 0 0 0 -6.2605 -0.3562 0.8176 C 0 0 0 0 0 0 -4.9835 0.2303 0.8744 C 0 0 0 0 0 0 -4.7996 1.5694 0.4789 C 0 0 0 0 0 0 -3.5509 2.1305 0.5446 O 0 0 0 0 0 0 -3.2105 2.8489 1.6378 C 0 0 0 0 0 0 -3.9037 2.9578 2.6540 O 0 0 0 0 0 0 -1.8987 3.4894 1.5274 C 0 0 0 0 0 0 -1.2532 4.2753 2.4481 C 0 0 0 0 0 0 0.0200 4.7345 1.9955 C 0 0 0 0 0 0 0.3277 4.2925 0.7345 C 0 0 0 0 0 0 -0.9449 3.3008 0.0721 S 0 0 0 0 0 0 -8.7850 -0.2006 0.3088 C 0 0 1 0 0 0 -9.0566 -0.3012 -0.7437 H 0 0 0 0 0 0 -8.8856 -1.5464 0.8964 N 0 0 0 0 0 0 -9.0386 -1.5707 2.2776 C 0 0 0 0 0 0 -9.5707 -0.5354 2.9870 C 0 0 0 0 0 0 -9.6069 -0.7509 4.4015 C 0 0 0 0 0 0 -9.0754 -1.9784 4.7253 C 0 0 0 0 0 0 -8.5677 -2.8851 3.3123 S 0 0 0 0 0 0 -8.9428 -2.5170 6.1122 C 0 0 0 0 0 0 -10.2600 -0.5497 6.8242 C 0 0 0 0 0 0 -10.0821 0.1852 5.4782 C 0 0 0 0 0 0 -9.0893 -1.9376 8.5105 C 0 0 0 0 0 0 -9.9876 0.6278 2.1726 C 0 0 0 0 0 0 -9.7164 0.7630 0.9388 N 0 0 0 0 0 0 -10.7641 1.5599 2.8081 O 0 0 0 0 0 0 -5.3293 5.6679 -2.0875 H 0 0 0 0 0 0 -6.9004 6.3986 -1.7624 H 0 0 0 0 0 0 -5.7056 6.2634 -0.4724 H 0 0 0 0 0 0 -7.0984 3.9047 -1.8549 H 0 0 0 0 0 0 -7.4770 4.5031 -0.2326 H 0 0 0 0 0 0 -8.0169 2.2567 -0.4666 H 0 0 0 0 0 0 -6.3721 -1.3777 1.1461 H 0 0 0 0 0 0 -4.1416 -0.3408 1.2370 H 0 0 0 0 0 0 -1.6528 4.5324 3.4187 H 0 0 0 0 0 0 0.6546 5.3654 2.6019 H 0 0 0 0 0 0 1.2173 4.4889 0.1519 H 0 0 0 0 0 0 -8.4407 -2.2927 0.3783 H 0 0 0 0 0 0 -9.7037 -3.2834 6.2727 H 0 0 0 0 0 0 -7.9727 -3.0025 6.2332 H 0 0 0 0 0 0 -11.1654 -1.1596 6.7941 H 0 0 0 0 0 0 -10.4046 0.1842 7.6191 H 0 0 0 0 0 0 -11.0331 0.6436 5.2030 H 0 0 0 0 0 0 -9.3731 1.0076 5.5871 H 0 0 0 0 0 0 -8.1920 -2.5268 8.7077 H 0 0 0 0 0 0 -9.1040 -1.1146 9.2270 H 0 0 0 0 0 0 -9.9579 -2.5697 8.7047 H 0 0 0 0 0 0 -10.9620 2.1752 2.1167 H 0 0 0 0 0 0 -9.0934 -1.4295 7.1186 N 0 3 1 0 0 0 -8.2726 -0.8472 7.0161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 55 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04001277 > 18_S_31_20_6_19 > 55_R_26_27_29_56 > 18.0189 > 8.59808e-05 > 1 > 18_S_31_20_6_19 > 55_R_26_27_29_56 $$$$ ZINC04001278 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -3.4054 2.4336 2.5746 C 0 0 0 0 0 0 -2.5178 1.4527 1.8073 C 0 0 0 0 0 0 -1.5665 2.2042 1.0699 O 0 0 0 0 0 0 -0.5763 1.5281 0.3884 C 0 0 0 0 0 0 -0.5554 0.1220 0.2163 C 0 0 0 0 0 0 0.4781 -0.5079 -0.5086 C 0 0 0 0 0 0 1.4980 0.2834 -1.0838 C 0 0 0 0 0 0 1.4871 1.6806 -0.9198 C 0 0 0 0 0 0 0.4663 2.3005 -0.1726 C 0 0 0 0 0 0 0.4641 3.6657 -0.0419 O 0 0 0 0 0 0 0.8863 4.2203 1.1177 C 0 0 0 0 0 0 1.3781 3.5946 2.0602 O 0 0 0 0 0 0 0.7287 5.6752 1.1572 C 0 0 0 0 0 0 1.0685 6.5407 2.1658 C 0 0 0 0 0 0 0.7660 7.9012 1.8595 C 0 0 0 0 0 0 0.1985 8.0546 0.6207 C 0 0 0 0 0 0 0.0213 6.5253 -0.1992 S 0 0 0 0 0 0 0.4416 -2.0254 -0.6637 C 0 0 2 0 0 0 0.2190 -2.4327 0.3246 H 0 0 0 0 0 0 1.7314 -2.6199 -1.0507 N 0 0 0 0 0 0 1.9323 -2.8250 -2.4093 C 0 0 0 0 0 0 0.9224 -2.8672 -3.3222 C 0 0 0 0 0 0 1.3575 -3.0856 -4.6683 C 0 0 0 0 0 0 2.7240 -3.2330 -4.7272 C 0 0 0 0 0 0 3.4821 -3.0822 -3.1534 S 0 0 0 0 0 0 3.5096 -3.4733 -5.9751 C 0 0 0 0 0 0 1.3908 -3.0500 -7.1826 C 0 0 0 0 0 0 0.5229 -3.1924 -5.9137 C 0 0 0 0 0 0 3.3393 -3.9989 -8.3842 C 0 0 0 0 0 0 -0.4352 -2.6909 -2.7655 C 0 0 0 0 0 0 -0.6788 -2.3779 -1.5605 N 0 0 0 0 0 0 -1.4709 -2.9541 -3.6226 O 0 0 0 0 0 0 -2.8121 3.0420 3.2578 H 0 0 0 0 0 0 -3.9237 3.1074 1.8921 H 0 0 0 0 0 0 -4.1569 1.9058 3.1617 H 0 0 0 0 0 0 -3.1303 0.8500 1.1353 H 0 0 0 0 0 0 -2.0173 0.7844 2.5100 H 0 0 0 0 0 0 -1.3350 -0.5024 0.6245 H 0 0 0 0 0 0 2.2939 -0.1689 -1.6543 H 0 0 0 0 0 0 2.2687 2.2829 -1.3586 H 0 0 0 0 0 0 1.5176 6.2401 3.1020 H 0 0 0 0 0 0 0.9716 8.7063 2.5510 H 0 0 0 0 0 0 -0.1288 8.9667 0.1413 H 0 0 0 0 0 0 2.4896 -2.4954 -0.3917 H 0 0 0 0 0 0 4.0411 -2.5580 -6.2431 H 0 0 0 0 0 0 4.2669 -4.2393 -5.7985 H 0 0 0 0 0 0 1.6836 -2.0061 -7.3141 H 0 0 0 0 0 0 0.7970 -3.3203 -8.0576 H 0 0 0 0 0 0 -0.0027 -4.1486 -5.9215 H 0 0 0 0 0 0 -0.2526 -2.4245 -5.9248 H 0 0 0 0 0 0 4.1962 -4.6692 -8.2972 H 0 0 0 0 0 0 2.6884 -4.3998 -9.1630 H 0 0 0 0 0 0 3.7043 -3.0257 -8.7175 H 0 0 0 0 0 0 -2.2329 -2.8192 -3.0770 H 0 0 0 0 0 0 2.6188 -3.8908 -7.0938 N 0 3 1 0 0 0 2.3017 -4.8214 -6.8563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 55 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04001278 > 18_R_31_20_6_19 > 55_R_26_27_29_56 > 18.7083 > 0.000146234 > 1 > 18_R_31_20_6_19 > 55_R_26_27_29_56 $$$$ ZINC04003649 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.4733 6.3864 -1.8750 C 0 0 0 0 0 0 -7.3712 5.4422 -1.1250 C 0 0 0 0 0 0 -6.9243 4.2543 -0.5908 C 0 0 0 0 0 0 -8.2750 3.4627 0.2134 S 0 0 0 0 0 0 -9.4232 4.7224 -0.1880 C 0 0 0 0 0 0 -8.7004 5.6590 -0.8953 N 0 0 0 0 0 0 -9.6129 6.6540 -1.2040 C 0 0 0 0 0 0 -10.8148 6.2538 -0.6702 C 0 0 0 0 0 0 -10.6802 5.0205 -0.0265 N 0 0 0 0 0 0 -12.1129 6.9432 -0.7110 C 0 0 0 0 0 0 -12.2386 8.1905 -1.3600 C 0 0 0 0 0 0 -13.4778 8.8599 -1.4054 C 0 0 0 0 0 0 -14.6233 8.2899 -0.7979 C 0 0 0 0 0 0 -14.4964 7.0458 -0.1511 C 0 0 0 0 0 0 -13.2572 6.3782 -0.1065 C 0 0 0 0 0 0 -15.8719 8.8720 -0.7934 O 0 0 0 0 0 0 -16.0275 10.1283 -1.4361 C 0 0 0 0 0 0 -5.5987 3.6006 -0.5410 C 0 0 0 0 0 0 -4.5816 4.2766 -0.6787 O 0 0 0 0 0 0 -5.6118 2.2656 -0.4082 N 0 0 0 0 0 0 -4.5481 1.3284 -0.3216 C 0 0 0 0 0 0 -3.1761 1.6754 -0.2713 C 0 0 0 0 0 0 -2.1818 0.6801 -0.1775 C 0 0 0 0 0 0 -2.5739 -0.6781 -0.1476 C 0 0 0 0 0 0 -3.9361 -1.0275 -0.1906 C 0 0 0 0 0 0 -4.9351 -0.0283 -0.2740 C 0 0 0 0 0 0 -6.2900 -0.2938 -0.3161 O 0 0 0 0 0 0 -6.7104 -1.6492 -0.2502 C 0 0 0 0 0 0 -0.8282 1.1190 -0.1474 N 0 0 0 0 0 0 0.2859 0.4429 0.1818 C 0 0 0 0 0 0 0.3186 -0.7306 0.5412 O 0 0 0 0 0 0 1.5856 1.2321 0.1042 C 0 0 0 0 0 0 -5.9118 5.8670 -2.6522 H 0 0 0 0 0 0 -7.0322 7.1855 -2.3611 H 0 0 0 0 0 0 -5.7495 6.8530 -1.2059 H 0 0 0 0 0 0 -9.3203 7.5282 -1.7600 H 0 0 0 0 0 0 -11.3810 8.6458 -1.8300 H 0 0 0 0 0 0 -13.5223 9.8106 -1.9131 H 0 0 0 0 0 0 -15.3607 6.5984 0.3169 H 0 0 0 0 0 0 -13.1900 5.4250 0.3972 H 0 0 0 0 0 0 -15.4008 10.8925 -0.9744 H 0 0 0 0 0 0 -15.7953 10.0631 -2.4999 H 0 0 0 0 0 0 -17.0639 10.4530 -1.3446 H 0 0 0 0 0 0 -6.5258 1.8399 -0.3654 H 0 0 0 0 0 0 -2.8660 2.7078 -0.2951 H 0 0 0 0 0 0 -1.8485 -1.4759 -0.0958 H 0 0 0 0 0 0 -4.1843 -2.0769 -0.1594 H 0 0 0 0 0 0 -6.3340 -2.2252 -1.0967 H 0 0 0 0 0 0 -6.3911 -2.1216 0.6799 H 0 0 0 0 0 0 -7.7991 -1.6905 -0.2829 H 0 0 0 0 0 0 -0.6874 2.0922 -0.3677 H 0 0 0 0 0 0 1.7468 1.6084 -0.9059 H 0 0 0 0 0 0 1.5652 2.0731 0.7971 H 0 0 0 0 0 0 2.4314 0.5962 0.3679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04003649 > -13.1697 > 5.52896e-05 > 1 $$$$ ZINC04003649 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.5818 5.9882 -2.6124 C 0 0 0 0 0 0 -7.4133 5.2944 -1.5689 C 0 0 0 0 0 0 -6.9329 4.2437 -0.8071 C 0 0 0 0 0 0 -8.1835 3.7242 0.3249 S 0 0 0 0 0 0 -9.3128 4.9127 -0.2782 C 0 0 0 0 0 0 -8.7027 5.6274 -1.2610 N 0 0 0 0 0 0 -9.6959 6.5422 -1.6437 C 0 0 0 0 0 0 -10.8224 6.2965 -0.8652 C 0 0 0 0 0 0 -12.1269 6.9581 -0.8350 C 0 0 0 0 0 0 -12.2173 8.3463 -1.0691 C 0 0 0 0 0 0 -13.4656 8.9989 -1.0369 C 0 0 0 0 0 0 -14.6492 8.2678 -0.7724 C 0 0 0 0 0 0 -14.5535 6.8818 -0.5450 C 0 0 0 0 0 0 -13.3071 6.2280 -0.5748 C 0 0 0 0 0 0 -15.9092 8.8190 -0.7212 O 0 0 0 0 0 0 -16.0456 10.2139 -0.9539 C 0 0 0 0 0 0 -5.6114 3.5851 -0.7245 C 0 0 0 0 0 0 -4.5988 4.2607 -0.8818 O 0 0 0 0 0 0 -5.6186 2.2529 -0.5517 N 0 0 0 0 0 0 -4.5442 1.3398 -0.3843 C 0 0 0 0 0 0 -3.1806 1.7073 -0.2719 C 0 0 0 0 0 0 -2.1864 0.7250 -0.0844 C 0 0 0 0 0 0 -2.5657 -0.6357 -0.0357 C 0 0 0 0 0 0 -3.9188 -1.0038 -0.1441 C 0 0 0 0 0 0 -4.9208 -0.0188 -0.3137 C 0 0 0 0 0 0 -6.2707 -0.2980 -0.4166 O 0 0 0 0 0 0 -6.6719 -1.6620 -0.3777 C 0 0 0 0 0 0 -0.8350 1.1590 0.0069 N 0 0 0 0 0 0 0.2009 0.5455 0.6048 C 0 0 0 0 0 0 0.1225 -0.5187 1.2117 O 0 0 0 0 0 0 1.5406 1.2639 0.5242 C 0 0 0 0 0 0 -6.1077 5.2734 -3.2868 H 0 0 0 0 0 0 -7.1740 6.6655 -3.2277 H 0 0 0 0 0 0 -5.7847 6.5763 -2.1547 H 0 0 0 0 0 0 -9.5175 7.2714 -2.4248 H 0 0 0 0 0 0 -11.3299 8.9303 -1.2653 H 0 0 0 0 0 0 -13.4915 10.0633 -1.2166 H 0 0 0 0 0 0 -15.4551 6.3177 -0.3506 H 0 0 0 0 0 0 -13.2821 5.1607 -0.4141 H 0 0 0 0 0 0 -15.5011 10.7978 -0.2106 H 0 0 0 0 0 0 -15.7020 10.4876 -1.9524 H 0 0 0 0 0 0 -17.0978 10.4893 -0.8816 H 0 0 0 0 0 0 -6.5110 1.7832 -0.5534 H 0 0 0 0 0 0 -2.8742 2.7406 -0.3115 H 0 0 0 0 0 0 -1.8293 -1.4178 0.0828 H 0 0 0 0 0 0 -4.1547 -2.0556 -0.0914 H 0 0 0 0 0 0 -6.2306 -2.2321 -1.1966 H 0 0 0 0 0 0 -6.4061 -2.1299 0.5715 H 0 0 0 0 0 0 -7.7550 -1.7243 -0.4817 H 0 0 0 0 0 0 -0.6346 2.0698 -0.3746 H 0 0 0 0 0 0 1.8311 1.4224 -0.5143 H 0 0 0 0 0 0 1.4910 2.2279 1.0301 H 0 0 0 0 0 0 2.3182 0.6692 1.0052 H 0 0 0 0 0 0 -10.5617 5.2539 0.0099 N 0 3 0 0 0 0 -11.1811 4.8755 0.7173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 54 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 54 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04003649 > 36.9857 > 5.81611e-05 > 1 $$$$ ZINC04017546 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.5454 4.2358 -1.1160 C 0 0 0 0 0 0 4.5993 4.9663 -1.6980 C 0 0 0 0 0 0 4.9201 4.7830 -3.0549 C 0 0 0 0 0 0 4.1872 3.8676 -3.8312 C 0 0 0 0 0 0 3.1338 3.1340 -3.2520 C 0 0 0 0 0 0 2.7998 3.3098 -1.8865 C 0 0 0 0 0 0 1.7264 2.5650 -1.2972 N 0 0 0 0 0 0 0.5048 2.4346 -1.8399 C 0 0 0 0 0 0 0.1154 2.9154 -2.9039 O 0 0 0 0 0 0 -0.4162 1.6078 -0.9601 C 0 0 0 0 0 0 0.4972 1.1897 0.1946 C 0 0 1 0 0 0 0.6698 0.1153 0.1366 H 0 0 0 0 0 0 1.8019 1.9097 -0.1253 C 0 0 0 0 0 0 2.7675 1.8987 0.6386 O 0 0 0 0 0 0 -0.1768 1.6439 1.8231 S 0 0 0 0 0 0 0.5398 0.3566 2.8858 C 0 0 0 0 0 0 1.1721 -0.6930 2.5086 N 0 0 0 0 0 0 0.3116 0.6351 4.2202 N 0 0 0 0 0 0 0.7155 -0.1681 5.1994 N 0 0 0 0 0 0 0.4673 0.2053 6.4050 C 0 0 0 0 0 0 0.8641 -0.5968 7.5730 C 0 0 0 0 0 0 1.5538 -1.8339 7.4280 C 0 0 0 0 0 0 1.9292 -2.5948 8.5591 C 0 0 0 0 0 0 1.5994 -2.0895 9.8255 C 0 0 0 0 0 0 0.9319 -0.8924 9.9747 C 0 0 0 0 0 0 0.5480 -0.1180 8.8686 C 0 0 0 0 0 0 0.7399 -0.6400 11.2941 O 0 0 0 0 0 0 1.3135 -1.7242 11.9798 C 0 0 0 0 0 0 1.8479 -2.6271 11.0459 O 0 0 0 0 0 0 6.4300 5.8335 -3.8875 Br 0 0 0 0 0 0 3.3200 4.3916 -0.0705 H 0 0 0 0 0 0 5.1659 5.6678 -1.1041 H 0 0 0 0 0 0 4.4349 3.7304 -4.8732 H 0 0 0 0 0 0 2.5838 2.4378 -3.8693 H 0 0 0 0 0 0 -0.7962 0.7484 -1.5125 H 0 0 0 0 0 0 -1.2594 2.2176 -0.6358 H 0 0 0 0 0 0 1.4475 -1.2011 3.3402 H 0 0 0 0 0 0 -0.1685 1.4934 4.4563 H 0 0 0 0 0 0 -0.0540 1.1455 6.5940 H 0 0 0 0 0 0 1.8008 -2.2084 6.4447 H 0 0 0 0 0 0 2.4528 -3.5336 8.4555 H 0 0 0 0 0 0 0.0265 0.8158 9.0179 H 0 0 0 0 0 0 2.1071 -1.3645 12.6361 H 0 0 0 0 0 0 0.5510 -2.2249 12.5779 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04017546 > 11_S_15_13_10_12 > 14.2194 > 6.66659e-05 > 1 > 11_S_15_13_10_12 $$$$ ZINC04102989 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.3513 5.8815 -3.8254 C 0 0 0 0 0 0 -0.6225 5.3511 -2.6696 N 0 0 0 0 0 0 -0.8249 4.0049 -2.2865 C 0 0 0 0 0 0 -0.1501 3.5210 -1.2199 C 0 0 0 0 0 0 0.7862 4.3412 -0.4508 C 0 0 0 0 0 0 1.3968 3.8727 0.5115 O 0 0 0 0 0 0 0.9144 5.6263 -0.8933 N 0 0 0 0 0 0 0.2423 6.1547 -1.9752 C 0 0 0 0 0 0 0.4127 7.3288 -2.3174 O 0 0 0 0 0 0 1.8369 6.5312 -0.1789 C 0 0 0 0 0 0 -0.5296 2.1852 -1.0557 N 0 0 0 0 0 0 -1.4076 1.9767 -2.0671 C 0 0 0 0 0 0 -1.6414 3.0311 -2.8445 N 0 0 0 0 0 0 -2.0043 0.7449 -2.2655 N 0 0 0 0 0 0 -2.9442 0.3086 -3.2776 C 0 0 0 0 0 0 -3.1098 -1.2145 -3.2823 C 0 0 0 0 0 0 -4.0350 -1.6198 -4.3255 N 0 0 0 0 0 0 -4.3654 -2.8875 -4.5851 C 0 0 0 0 0 0 -3.9128 -3.8412 -3.9552 O 0 0 0 0 0 0 -5.3223 -3.0782 -5.6923 C 0 0 0 0 0 0 -5.8634 -4.2219 -6.2125 C 0 0 0 0 0 0 -6.7270 -3.8214 -7.2705 C 0 0 0 0 0 0 -6.6515 -2.4584 -7.3210 C 0 0 0 0 0 0 -5.8006 -1.9886 -6.3668 O 0 0 0 0 0 0 -0.0969 1.2246 -0.0417 C 0 0 0 0 0 0 0.9631 0.2707 -0.5828 C 0 0 0 0 0 0 2.2625 0.7650 -0.8329 C 0 0 0 0 0 0 3.2676 -0.0813 -1.3380 C 0 0 0 0 0 0 2.9827 -1.4346 -1.5949 C 0 0 0 0 0 0 1.6936 -1.9390 -1.3412 C 0 0 0 0 0 0 0.6848 -1.0965 -0.8345 C 0 0 0 0 0 0 -0.8768 -1.7749 -0.5378 Cl 0 0 0 0 0 0 -1.9707 6.7291 -3.5292 H 0 0 0 0 0 0 -0.6539 6.2238 -4.5911 H 0 0 0 0 0 0 -2.0064 5.1418 -4.2857 H 0 0 0 0 0 0 2.6179 6.8846 -0.8542 H 0 0 0 0 0 0 1.2991 7.4055 0.1917 H 0 0 0 0 0 0 2.3405 6.0862 0.6803 H 0 0 0 0 0 0 -1.7032 0.0086 -1.6403 H 0 0 0 0 0 0 -3.9015 0.7992 -3.0956 H 0 0 0 0 0 0 -2.5884 0.6560 -4.2490 H 0 0 0 0 0 0 -2.1476 -1.7025 -3.4515 H 0 0 0 0 0 0 -3.4834 -1.5642 -2.3179 H 0 0 0 0 0 0 -4.4635 -0.9148 -4.9065 H 0 0 0 0 0 0 -5.6531 -5.2225 -5.8626 H 0 0 0 0 0 0 -7.3265 -4.4508 -7.9124 H 0 0 0 0 0 0 -7.1135 -1.7041 -7.9424 H 0 0 0 0 0 0 0.2953 1.7401 0.8319 H 0 0 0 0 0 0 -0.9748 0.6972 0.3278 H 0 0 0 0 0 0 2.4978 1.8004 -0.6348 H 0 0 0 0 0 0 4.2581 0.3084 -1.5264 H 0 0 0 0 0 0 3.7522 -2.0867 -1.9826 H 0 0 0 0 0 0 1.4759 -2.9794 -1.5346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC04102989 > -26.4198 > 9.96307e-05 > 1 $$$$ ZINC04102989 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.1949 3.8278 -3.4986 C 0 0 0 0 0 0 -2.1272 3.8296 -2.4888 N 0 0 0 0 0 0 -1.5294 2.6039 -2.1244 C 0 0 0 0 0 0 -0.5400 2.5444 -1.2152 C 0 0 0 0 0 0 -0.0581 3.8016 -0.5706 C 0 0 0 0 0 0 0.8557 3.7592 0.2510 O 0 0 0 0 0 0 -0.7069 4.9383 -0.9598 N 0 0 0 0 0 0 -1.7298 4.9896 -1.8802 C 0 0 0 0 0 0 -2.2852 6.0508 -2.1568 O 0 0 0 0 0 0 -0.2997 6.2215 -0.3514 C 0 0 0 0 0 0 -0.1671 1.2268 -1.0642 N 0 0 0 0 0 0 -0.9483 0.4999 -1.8933 C 0 0 0 0 0 0 -0.9083 -0.8252 -2.0484 N 0 0 0 0 0 0 -1.6457 -1.5945 -3.0399 C 0 0 0 0 0 0 -3.1247 -1.7965 -2.6493 C 0 0 0 0 0 0 -4.0055 -1.6609 -3.8004 N 0 0 0 0 0 0 -4.2963 -0.5166 -4.4264 C 0 0 0 0 0 0 -3.7846 0.5610 -4.1035 O 0 0 0 0 0 0 -5.2593 -0.6201 -5.5376 C 0 0 0 0 0 0 -5.7676 0.3380 -6.3717 C 0 0 0 0 0 0 -6.6576 -0.3277 -7.2606 C 0 0 0 0 0 0 -6.6290 -1.6463 -6.9055 C 0 0 0 0 0 0 -5.7814 -1.8417 -5.8572 O 0 0 0 0 0 0 0.8742 0.6443 -0.1899 C 0 0 0 0 0 0 2.1681 0.3830 -0.9523 C 0 0 0 0 0 0 2.9860 1.4796 -1.3050 C 0 0 0 0 0 0 4.1886 1.2805 -2.0091 C 0 0 0 0 0 0 4.5883 -0.0205 -2.3638 C 0 0 0 0 0 0 3.7872 -1.1209 -2.0070 C 0 0 0 0 0 0 2.5838 -0.9279 -1.3011 C 0 0 0 0 0 0 1.6445 -2.3183 -0.8860 Cl 0 0 0 0 0 0 -4.1465 3.5467 -3.0451 H 0 0 0 0 0 0 -3.3349 4.7975 -3.9810 H 0 0 0 0 0 0 -2.9804 3.1217 -4.3012 H 0 0 0 0 0 0 -0.0060 6.9362 -1.1227 H 0 0 0 0 0 0 -1.1312 6.6606 0.2032 H 0 0 0 0 0 0 0.5395 6.1549 0.3431 H 0 0 0 0 0 0 -0.2026 -1.3687 -1.5555 H 0 0 0 0 0 0 -1.5504 -1.0942 -4.0053 H 0 0 0 0 0 0 -1.1642 -2.5661 -3.1666 H 0 0 0 0 0 0 -3.2629 -2.7836 -2.2050 H 0 0 0 0 0 0 -3.4445 -1.0809 -1.8895 H 0 0 0 0 0 0 -4.4799 -2.4858 -4.1465 H 0 0 0 0 0 0 -5.5267 1.3906 -6.3429 H 0 0 0 0 0 0 -7.2461 0.1017 -8.0596 H 0 0 0 0 0 0 -7.1259 -2.5330 -7.2756 H 0 0 0 0 0 0 1.0744 1.3194 0.6413 H 0 0 0 0 0 0 0.4746 -0.2581 0.2724 H 0 0 0 0 0 0 2.7091 2.4840 -1.0233 H 0 0 0 0 0 0 4.8131 2.1246 -2.2684 H 0 0 0 0 0 0 5.5148 -0.1766 -2.8987 H 0 0 0 0 0 0 4.1022 -2.1206 -2.2706 H 0 0 0 0 0 0 -1.7871 1.3290 -2.5371 N 0 3 0 0 0 0 -2.5182 1.0340 -3.1970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04102989 > -17.3138 > 6.56003e-05 > 1 $$$$ ZINC04126928 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 4.1613 0.0631 2.9822 C 0 0 0 0 0 0 4.0915 1.4669 3.1074 C 0 0 0 0 0 0 2.8358 2.1095 3.0875 C 0 0 0 0 0 0 1.6499 1.3653 2.9628 C 0 0 0 0 0 0 1.7287 -0.0321 2.8354 C 0 0 0 0 0 0 2.9758 -0.6888 2.8396 C 0 0 0 0 0 0 0.2215 -0.9655 2.6089 S 0 0 0 0 0 0 -0.5451 -0.9301 3.8604 O 0 0 0 0 0 0 0.5486 -2.2362 1.9478 O 0 0 0 0 0 0 -0.6427 -0.0188 1.4770 N 0 0 1 0 0 0 -0.1690 0.0097 0.0909 C 0 0 0 0 0 0 -0.6509 1.2760 -0.6518 C 0 0 0 0 0 0 -2.2003 1.3379 -0.7202 C 0 0 0 0 0 0 -2.6520 2.5943 -1.4968 C 0 0 0 0 0 0 -2.0962 2.5417 -2.9349 C 0 0 0 0 0 0 -0.5552 2.4989 -2.8815 C 0 0 0 0 0 0 -0.1016 1.2463 -2.1019 C 0 0 0 0 0 0 -0.0243 3.7642 -2.1763 C 0 0 0 0 0 0 -0.5836 3.8158 -0.7401 C 0 0 0 0 0 0 -2.1257 3.8595 -0.7856 C 0 0 0 0 0 0 -0.1274 2.5644 0.0381 C 0 0 0 0 0 0 2.7311 3.8862 3.2446 S 0 0 0 0 0 0 4.0475 4.4499 2.9063 O 0 0 0 0 0 0 1.5241 4.3287 2.5288 O 0 0 0 0 0 0 2.4569 4.1249 4.9984 C 0 0 0 0 0 0 1.1417 4.1210 5.5056 C 0 0 0 0 0 0 0.9283 4.2789 6.8904 C 0 0 0 0 0 0 2.0267 4.4367 7.7598 C 0 0 0 0 0 0 3.3403 4.4365 7.2482 C 0 0 0 0 0 0 3.5585 4.2780 5.8642 C 0 0 0 0 0 0 1.7635 4.6285 9.4524 Cl 0 0 0 0 0 0 5.1209 -0.4348 2.9858 H 0 0 0 0 0 0 4.9938 2.0551 3.2040 H 0 0 0 0 0 0 0.6892 1.8585 2.9487 H 0 0 0 0 0 0 3.0127 -1.7639 2.7294 H 0 0 0 0 0 0 -1.6334 -0.2457 1.5387 H 0 0 0 0 0 0 -0.5091 -0.8960 -0.4142 H 0 0 0 0 0 0 0.9214 -0.0290 0.0834 H 0 0 0 0 0 0 -2.5953 0.4413 -1.1997 H 0 0 0 0 0 0 -2.6285 1.3630 0.2823 H 0 0 0 0 0 0 -3.7416 2.6264 -1.5313 H 0 0 0 0 0 0 -2.4310 3.4115 -3.5019 H 0 0 0 0 0 0 -2.4825 1.6667 -3.4592 H 0 0 0 0 0 0 -0.1587 2.4581 -3.8968 H 0 0 0 0 0 0 0.9881 1.1952 -2.0928 H 0 0 0 0 0 0 -0.4430 0.3479 -2.6182 H 0 0 0 0 0 0 1.0665 3.7601 -2.1568 H 0 0 0 0 0 0 -0.3173 4.6581 -2.7285 H 0 0 0 0 0 0 -0.2088 4.7079 -0.2355 H 0 0 0 0 0 0 -2.4625 4.7559 -1.3080 H 0 0 0 0 0 0 -2.5313 3.9237 0.2250 H 0 0 0 0 0 0 -0.4968 2.6303 1.0615 H 0 0 0 0 0 0 0.9609 2.5474 0.1088 H 0 0 0 0 0 0 0.3050 4.0038 4.8315 H 0 0 0 0 0 0 -0.0766 4.2810 7.2875 H 0 0 0 0 0 0 4.1782 4.5602 7.9190 H 0 0 0 0 0 0 4.5619 4.2811 5.4626 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 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 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC04126928 > 9.22262 > 0.000117744 > 1 > 10_R_7_11_36 $$$$ ZINC04146259 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.9598 0.4379 -0.5195 C 0 0 0 0 0 0 -5.4745 0.1283 -0.7965 C 0 0 0 0 0 0 -4.6220 1.3426 -0.7901 N 0 0 0 0 0 0 -4.2956 1.9537 -2.0475 C 0 0 0 0 0 0 -3.2744 2.8519 -2.1106 C 0 0 0 0 0 0 -2.5301 3.2206 -0.8337 C 0 0 1 0 0 0 -2.4092 4.3037 -0.7979 H 0 0 0 0 0 0 -3.3526 2.8951 0.3237 N 0 0 0 0 0 0 -4.1038 1.7757 0.4178 C 0 0 0 0 0 0 -4.3786 1.1709 1.9473 S 0 0 0 0 0 0 -1.1565 2.5646 -0.7314 C 0 0 0 0 0 0 -0.0180 3.3661 -0.5048 C 0 0 0 0 0 0 1.2512 2.7719 -0.3704 C 0 0 0 0 0 0 1.3877 1.3735 -0.4510 C 0 0 0 0 0 0 0.2557 0.5643 -0.6775 C 0 0 0 0 0 0 -1.0096 1.1632 -0.8326 C 0 0 0 0 0 0 0.3618 -0.7719 -0.7276 N 0 0 0 0 0 0 1.0943 -1.7898 0.4488 S 0 0 0 0 0 0 0.4612 -3.1007 0.2490 O 0 0 0 0 0 0 2.5451 -1.5988 0.3039 O 0 0 0 0 0 0 0.5277 -1.0808 1.9939 C 0 0 0 0 0 0 1.4001 -0.2896 2.7669 C 0 0 0 0 0 0 0.9336 0.2997 3.9595 C 0 0 0 0 0 0 -0.4010 0.0991 4.3686 C 0 0 0 0 0 0 -1.2703 -0.6923 3.5903 C 0 0 0 0 0 0 -0.8054 -1.2859 2.3997 C 0 0 0 0 0 0 -2.8162 3.5203 -3.3727 C 0 0 0 0 0 0 -3.1380 3.1797 -4.5119 O 0 0 0 0 0 0 -1.9566 4.5335 -3.1399 O 0 0 0 0 0 0 -1.3626 5.2181 -4.2300 C 0 0 0 0 0 0 -0.3476 6.2272 -3.6874 C 0 0 0 0 0 0 -5.1639 1.5731 -3.2574 C 0 0 0 0 0 0 -7.1072 0.8242 0.4891 H 0 0 0 0 0 0 -7.3682 1.1749 -1.2100 H 0 0 0 0 0 0 -7.5621 -0.4665 -0.6078 H 0 0 0 0 0 0 -5.3696 -0.4148 -1.7349 H 0 0 0 0 0 0 -5.1204 -0.6011 -0.0671 H 0 0 0 0 0 0 -3.0640 3.2878 1.2069 H 0 0 0 0 0 0 -0.1114 4.4404 -0.4310 H 0 0 0 0 0 0 2.1228 3.3867 -0.1985 H 0 0 0 0 0 0 2.3662 0.9263 -0.3421 H 0 0 0 0 0 0 -1.8776 0.5427 -1.0006 H 0 0 0 0 0 0 -0.3931 -1.2533 -1.1871 H 0 0 0 0 0 0 2.4173 -0.1361 2.4366 H 0 0 0 0 0 0 1.5972 0.9078 4.5573 H 0 0 0 0 0 0 -0.7613 0.5547 5.2803 H 0 0 0 0 0 0 -2.2958 -0.8372 3.9009 H 0 0 0 0 0 0 -1.4639 -1.8887 1.7915 H 0 0 0 0 0 0 -0.8657 4.5068 -4.8916 H 0 0 0 0 0 0 -2.1326 5.7269 -4.8118 H 0 0 0 0 0 0 -0.8285 6.9568 -3.0356 H 0 0 0 0 0 0 0.4342 5.7263 -3.1158 H 0 0 0 0 0 0 0.1308 6.7706 -4.5023 H 0 0 0 0 0 0 -6.1047 1.0790 -3.0354 H 0 0 0 0 0 0 -5.4548 2.4688 -3.8062 H 0 0 0 0 0 0 -4.6008 0.9320 -3.9363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04146259 > 6_S_8_5_11_7 > 22.9249 > 6.25154e-05 > 1 > 6_S_8_5_11_7 $$$$ ZINC04168528 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.4143 4.7269 8.4194 C 0 0 0 0 0 0 -2.8281 4.4141 8.0190 C 0 0 0 0 0 0 -3.3066 3.8717 6.7891 C 0 0 0 0 0 0 -4.6534 3.8099 7.0085 C 0 0 0 0 0 0 -4.9563 4.2857 8.2721 N 0 0 0 0 0 0 -3.8040 4.6486 8.8875 N 0 0 0 0 0 0 -6.2021 4.4115 8.9458 C 0 0 0 0 0 0 -7.4030 4.6212 8.2295 C 0 0 0 0 0 0 -8.6293 4.7493 8.9117 C 0 0 0 0 0 0 -8.6671 4.6736 10.3163 C 0 0 0 0 0 0 -7.4772 4.4721 11.0398 C 0 0 0 0 0 0 -6.2508 4.3439 10.3582 C 0 0 0 0 0 0 -10.1686 4.8308 11.1496 Cl 0 0 0 0 0 0 -5.5791 3.3342 6.1285 O 0 0 0 0 0 0 -2.5395 3.4764 5.5953 C 0 0 0 0 0 0 -3.0730 2.9754 4.5544 N 0 0 0 0 0 0 -2.2624 2.6495 3.4662 C 0 0 0 0 0 0 -2.3692 1.3542 2.9163 C 0 0 0 0 0 0 -1.5875 0.9831 1.8046 C 0 0 0 0 0 0 -0.7100 1.9193 1.2261 C 0 0 0 0 0 0 -0.5936 3.2156 1.7626 C 0 0 0 0 0 0 -1.3753 3.5837 2.8755 C 0 0 0 0 0 0 0.2813 1.4521 -0.1925 S 0 0 0 0 0 0 0.4334 -0.0100 -0.1884 O 0 0 0 0 0 0 1.4602 2.3290 -0.2399 O 0 0 0 0 0 0 -0.7100 1.8574 -1.5505 N 0 0 0 0 0 0 -1.8699 1.0097 -1.8772 C 0 0 0 0 0 0 -3.1825 1.6598 -1.4007 C 0 0 0 0 0 0 -3.2869 2.9845 -1.9073 O 0 0 0 0 0 0 -2.2311 3.8188 -1.4478 C 0 0 0 0 0 0 -0.8742 3.2717 -1.9289 C 0 0 0 0 0 0 -0.9715 5.4634 7.7492 H 0 0 0 0 0 0 -1.3642 5.1320 9.4309 H 0 0 0 0 0 0 -0.7931 3.8317 8.3937 H 0 0 0 0 0 0 -7.3951 4.6935 7.1525 H 0 0 0 0 0 0 -9.5424 4.9082 8.3572 H 0 0 0 0 0 0 -7.5051 4.4171 12.1180 H 0 0 0 0 0 0 -5.3432 4.1906 10.9239 H 0 0 0 0 0 0 -5.0960 3.0572 5.3582 H 0 0 0 0 0 0 -1.4582 3.6346 5.6523 H 0 0 0 0 0 0 -3.0490 0.6359 3.3524 H 0 0 0 0 0 0 -1.6580 -0.0117 1.3894 H 0 0 0 0 0 0 0.0901 3.9202 1.3121 H 0 0 0 0 0 0 -1.2925 4.5883 3.2647 H 0 0 0 0 0 0 -1.9042 0.8754 -2.9587 H 0 0 0 0 0 0 -1.7517 0.0143 -1.4479 H 0 0 0 0 0 0 -3.2486 1.6727 -0.3129 H 0 0 0 0 0 0 -4.0343 1.0800 -1.7568 H 0 0 0 0 0 0 -2.2662 3.8974 -0.3613 H 0 0 0 0 0 0 -2.3846 4.8254 -1.8376 H 0 0 0 0 0 0 -0.0526 3.8723 -1.5375 H 0 0 0 0 0 0 -0.8183 3.3460 -3.0153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04168528 > 5.13325 > 0.000116472 > 1 $$$$ ZINC04168969 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.5365 -0.1377 -0.5230 C 0 0 0 0 0 0 2.4868 1.3676 -0.3213 C 0 0 0 0 0 0 1.1131 2.0483 -0.1148 C 0 0 1 0 0 0 1.1429 3.5615 -0.4947 C 0 0 1 0 0 0 0.4047 4.0403 0.1504 H 0 0 0 0 0 0 2.4941 4.1721 -0.1401 C 0 0 0 0 0 0 2.5444 5.6310 0.1296 C 0 0 0 0 0 0 3.9017 6.2652 0.4538 C 0 0 0 0 0 0 5.1049 5.4908 -0.1347 C 0 0 0 0 0 0 4.9845 3.9995 0.2580 C 0 0 0 0 0 0 3.6130 3.4110 -0.0466 C 0 0 0 0 0 0 3.5802 2.0268 -0.2698 N 0 0 0 0 0 0 5.1629 5.6392 -1.6729 C 0 0 0 0 0 0 6.4068 6.0672 0.4528 C 0 0 0 0 0 0 1.5424 6.3463 0.1544 O 0 0 0 0 0 0 0.7424 3.8735 -1.9397 C 0 0 0 0 0 0 1.5613 3.4664 -3.0163 C 0 0 0 0 0 0 1.1872 3.7578 -4.3404 C 0 0 0 0 0 0 -0.0026 4.4625 -4.5911 C 0 0 0 0 0 0 -0.8305 4.8866 -3.5344 C 0 0 0 0 0 0 -0.4489 4.5861 -2.2035 C 0 0 0 0 0 0 -1.9728 5.5772 -3.8852 O 0 0 0 0 0 0 -2.7913 6.0809 -2.8400 C 0 0 0 0 0 0 -0.3771 4.7551 -5.8661 O 0 0 0 0 0 0 -0.0996 1.2825 -0.6965 C 0 0 0 0 0 0 -0.0532 0.7996 -1.8261 O 0 0 0 0 0 0 -1.1669 1.1665 0.1140 N 0 0 0 0 0 0 -2.4277 0.5609 -0.1318 C 0 0 0 0 0 0 -2.9214 0.2175 -1.4147 C 0 0 0 0 0 0 -4.1969 -0.3666 -1.5458 C 0 0 0 0 0 0 -4.9877 -0.6036 -0.4062 C 0 0 0 0 0 0 -4.5071 -0.2522 0.8682 C 0 0 0 0 0 0 -3.2339 0.3312 1.0014 C 0 0 0 0 0 0 -2.7728 0.6805 2.2276 F 0 0 0 0 0 0 -6.2125 -1.1635 -0.5366 F 0 0 0 0 0 0 2.2994 -0.3886 -1.5573 H 0 0 0 0 0 0 3.5343 -0.5204 -0.3061 H 0 0 0 0 0 0 1.8326 -0.6460 0.1356 H 0 0 0 0 0 0 3.9008 7.2951 0.0961 H 0 0 0 0 0 0 3.9836 6.3133 1.5396 H 0 0 0 0 0 0 5.1589 3.8750 1.3277 H 0 0 0 0 0 0 5.7537 3.4111 -0.2456 H 0 0 0 0 0 0 5.2422 6.6862 -1.9683 H 0 0 0 0 0 0 6.0272 5.1192 -2.0882 H 0 0 0 0 0 0 4.2807 5.2315 -2.1678 H 0 0 0 0 0 0 6.4252 5.9915 1.5408 H 0 0 0 0 0 0 7.2827 5.5376 0.0753 H 0 0 0 0 0 0 6.5271 7.1209 0.1977 H 0 0 0 0 0 0 0.9899 2.0244 0.9686 H 0 0 0 0 0 0 2.4767 2.9214 -2.8365 H 0 0 0 0 0 0 1.8100 3.4401 -5.1634 H 0 0 0 0 0 0 -1.0562 4.9021 -1.3702 H 0 0 0 0 0 0 -2.2414 6.7735 -2.2011 H 0 0 0 0 0 0 -3.6309 6.6263 -3.2707 H 0 0 0 0 0 0 -3.2006 5.2738 -2.2309 H 0 0 0 0 0 0 -1.1966 5.2291 -5.8266 H 0 0 0 0 0 0 -1.0642 1.5229 1.0527 H 0 0 0 0 0 0 -2.3490 0.3975 -2.3124 H 0 0 0 0 0 0 -4.5726 -0.6315 -2.5235 H 0 0 0 0 0 0 -5.1163 -0.4284 1.7416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 1 0 0 0 6 11 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 M END > ZINC04168969 > 4_R_6_16_3_5 > 24.2103 > 0.000112495 > 1 > 3_R_25_2_4_49 > 4_R_6_16_3_5 $$$$ ZINC04168969 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.2022 -0.2462 -0.8520 C 0 0 0 0 0 0 2.1288 1.2531 -0.5985 C 0 0 0 0 0 0 1.0066 1.9218 -0.2043 C 0 0 0 0 0 0 1.0572 3.4239 0.0639 C 0 0 1 0 0 0 0.4147 3.6165 0.9256 H 0 0 0 0 0 0 2.4963 3.8330 0.4950 C 0 0 2 0 0 0 2.7164 5.3467 0.6974 C 0 0 0 0 0 0 4.1147 5.9271 0.4814 C 0 0 0 0 0 0 4.8593 5.3136 -0.7224 C 0 0 0 0 0 0 4.9052 3.7748 -0.5680 C 0 0 0 0 0 0 3.5529 3.1041 -0.3495 C 0 0 0 0 0 0 3.3390 1.9330 -0.8126 N 0 0 0 0 0 0 4.2014 5.7246 -2.0605 C 0 0 0 0 0 0 6.3034 5.8534 -0.7266 C 0 0 0 0 0 0 1.8206 6.0690 1.1340 O 0 0 0 0 0 0 0.4902 4.2294 -1.1128 C 0 0 0 0 0 0 0.8558 3.9300 -2.4454 C 0 0 0 0 0 0 0.3193 4.6723 -3.5127 C 0 0 0 0 0 0 -0.5836 5.7172 -3.2531 C 0 0 0 0 0 0 -0.9632 6.0359 -1.9360 C 0 0 0 0 0 0 -0.4250 5.2774 -0.8679 C 0 0 0 0 0 0 -1.8479 7.0838 -1.7845 O 0 0 0 0 0 0 -2.1638 7.4963 -0.4624 C 0 0 0 0 0 0 -1.1067 6.4471 -4.2747 O 0 0 0 0 0 0 -0.2627 1.2443 0.0435 C 0 0 0 0 0 0 -0.8433 1.2579 1.1267 O 0 0 0 0 0 0 -0.7385 0.6505 -1.0638 N 0 0 0 0 0 0 -1.9139 -0.1199 -1.2602 C 0 0 0 0 0 0 -2.9660 -0.2460 -0.3199 C 0 0 0 0 0 0 -4.0937 -1.0335 -0.6261 C 0 0 0 0 0 0 -4.1814 -1.6932 -1.8659 C 0 0 0 0 0 0 -3.1420 -1.5658 -2.8049 C 0 0 0 0 0 0 -2.0150 -0.7804 -2.5014 C 0 0 0 0 0 0 -1.0129 -0.6564 -3.4059 F 0 0 0 0 0 0 -5.2664 -2.4484 -2.1551 F 0 0 0 0 0 0 1.7316 -0.5027 -1.8014 H 0 0 0 0 0 0 3.2387 -0.5835 -0.8970 H 0 0 0 0 0 0 1.7139 -0.8082 -0.0550 H 0 0 0 0 0 0 4.0252 7.0071 0.3592 H 0 0 0 0 0 0 4.6816 5.7654 1.3984 H 0 0 0 0 0 0 5.5387 3.5058 0.2782 H 0 0 0 0 0 0 5.3808 3.3309 -1.4445 H 0 0 0 0 0 0 4.1979 6.8085 -2.1845 H 0 0 0 0 0 0 4.7358 5.3034 -2.9130 H 0 0 0 0 0 0 3.1664 5.3957 -2.1396 H 0 0 0 0 0 0 6.8310 5.6033 0.1948 H 0 0 0 0 0 0 6.8819 5.4404 -1.5543 H 0 0 0 0 0 0 6.3233 6.9396 -0.8265 H 0 0 0 0 0 0 2.6259 3.4218 1.4960 H 0 0 0 0 0 0 1.5557 3.1366 -2.6638 H 0 0 0 0 0 0 0.6013 4.4449 -4.5304 H 0 0 0 0 0 0 -0.6919 5.4948 0.1552 H 0 0 0 0 0 0 -1.2695 7.7928 0.0882 H 0 0 0 0 0 0 -2.8271 8.3602 -0.5026 H 0 0 0 0 0 0 -2.6816 6.7091 0.0871 H 0 0 0 0 0 0 -1.6850 7.0986 -3.9008 H 0 0 0 0 0 0 -0.1488 0.7236 -1.8806 H 0 0 0 0 0 0 -2.9389 0.2515 0.6374 H 0 0 0 0 0 0 -4.8964 -1.1313 0.0902 H 0 0 0 0 0 0 -3.2098 -2.0694 -3.7570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 1 0 0 0 6 49 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 M END > ZINC04168969 > 4_S_3_16_6_5 > 6_S_7_11_4_49 > 28.9366 > 8.16226e-05 > 1 > 4_S_3_16_6_5 > 6_S_7_11_4_49 $$$$ ZINC04168969 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.6635 -0.2484 0.2837 C 0 0 0 0 0 0 2.5442 1.2614 0.1656 C 0 0 0 0 0 0 1.1175 1.8670 0.2542 C 0 0 1 0 0 0 1.0755 3.4008 -0.0413 C 0 0 1 0 0 0 0.2429 3.7902 0.5459 H 0 0 0 0 0 0 2.3448 4.0796 0.5218 C 0 0 2 0 0 0 2.4129 5.6075 0.3514 C 0 0 0 0 0 0 3.8085 6.2267 0.2899 C 0 0 0 0 0 0 4.7692 5.4927 -0.6803 C 0 0 0 0 0 0 4.6452 3.9805 -0.5308 C 0 0 0 0 0 0 3.5870 3.3495 0.0137 C 0 0 0 0 0 0 3.6126 1.9543 0.0562 N 0 0 0 0 0 0 4.4535 5.8694 -2.1415 C 0 0 0 0 0 0 6.2132 5.9161 -0.3545 C 0 0 0 0 0 0 1.4037 6.3122 0.3844 O 0 0 0 0 0 0 0.7667 3.7897 -1.4985 C 0 0 0 0 0 0 1.5270 3.2747 -2.5732 C 0 0 0 0 0 0 1.2332 3.6474 -3.8970 C 0 0 0 0 0 0 0.1843 4.5460 -4.1536 C 0 0 0 0 0 0 -0.5810 5.0832 -3.1020 C 0 0 0 0 0 0 -0.2859 4.6927 -1.7728 C 0 0 0 0 0 0 -1.5796 5.9679 -3.4545 O 0 0 0 0 0 0 -2.2628 6.6451 -2.4097 C 0 0 0 0 0 0 -0.1086 4.9224 -5.4278 O 0 0 0 0 0 0 0.0369 1.0648 -0.5124 C 0 0 0 0 0 0 0.3155 0.4532 -1.5426 O 0 0 0 0 0 0 -1.1893 1.0620 0.0402 N 0 0 0 0 0 0 -2.3906 0.4689 -0.4298 C 0 0 0 0 0 0 -2.6018 0.0203 -1.7569 C 0 0 0 0 0 0 -3.8420 -0.5394 -2.1227 C 0 0 0 0 0 0 -4.8769 -0.6473 -1.1753 C 0 0 0 0 0 0 -4.6765 -0.1904 0.1398 C 0 0 0 0 0 0 -3.4389 0.3691 0.5071 C 0 0 0 0 0 0 -3.2469 0.8203 1.7711 F 0 0 0 0 0 0 -6.0668 -1.1847 -1.5307 F 0 0 0 0 0 0 2.5844 -0.7095 -0.7013 H 0 0 0 0 0 0 3.6291 -0.5237 0.7090 H 0 0 0 0 0 0 1.8837 -0.6564 0.9262 H 0 0 0 0 0 0 3.7215 7.2798 0.0217 H 0 0 0 0 0 0 4.2106 6.1972 1.3026 H 0 0 0 0 0 0 0.8697 1.7644 1.3113 H 0 0 0 0 0 0 5.4769 3.3929 -0.8958 H 0 0 0 0 0 0 4.5422 6.9440 -2.3054 H 0 0 0 0 0 0 5.1332 5.3759 -2.8375 H 0 0 0 0 0 0 3.4397 5.5814 -2.4244 H 0 0 0 0 0 0 6.4912 5.6381 0.6631 H 0 0 0 0 0 0 6.9306 5.4450 -1.0280 H 0 0 0 0 0 0 6.3415 6.9955 -0.4463 H 0 0 0 0 0 0 2.3468 3.9218 1.6002 H 0 0 0 0 0 0 2.3361 2.5812 -2.3976 H 0 0 0 0 0 0 1.8122 3.2448 -4.7150 H 0 0 0 0 0 0 -0.8478 5.0952 -0.9446 H 0 0 0 0 0 0 -1.5718 7.2046 -1.7770 H 0 0 0 0 0 0 -2.9652 7.3582 -2.8410 H 0 0 0 0 0 0 -2.8354 5.9506 -1.7937 H 0 0 0 0 0 0 -0.8339 5.5311 -5.3919 H 0 0 0 0 0 0 -1.2849 1.5182 0.9352 H 0 0 0 0 0 0 -1.8359 0.1022 -2.5138 H 0 0 0 0 0 0 -4.0028 -0.8837 -3.1340 H 0 0 0 0 0 0 -5.4726 -0.2671 0.8644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 12 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 1 0 0 0 6 49 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 10 42 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 M END > ZINC04168969 > 4_R_16_3_6_5 > 6_S_7_11_4_49 > 22.9749 > 9.57342e-05 > 1 > 3_R_25_2_4_41 > 4_R_16_3_6_5 > 6_S_7_11_4_49 $$$$ ZINC04175983 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0732 0.7578 0.5307 C 0 0 0 0 0 0 0.8778 1.6511 0.2706 C 0 0 0 0 0 0 -0.4066 1.0902 0.1179 C 0 0 0 0 0 0 -1.5154 1.9232 -0.1250 C 0 0 0 0 0 0 -1.3460 3.3183 -0.2100 C 0 0 0 0 0 0 -0.0659 3.8898 -0.0459 C 0 0 0 0 0 0 1.0462 3.0486 0.1859 C 0 0 0 0 0 0 0.0904 5.2934 -0.1575 N 0 0 0 0 0 0 -0.2934 6.1724 -1.1605 C 0 0 0 0 0 0 0.1292 7.4466 -0.7013 C 0 0 0 0 0 0 -0.1536 8.5134 -1.5905 C 0 0 0 0 0 0 -0.7821 8.2330 -2.7621 N 0 0 0 0 0 0 -1.1512 6.9869 -3.0631 C 0 0 0 0 0 0 -0.9313 5.8939 -2.3293 N 0 0 0 0 0 0 -1.8187 6.7747 -4.3644 C 0 0 0 0 0 0 -1.4189 5.6539 -5.1281 C 0 0 0 0 0 0 -1.9974 5.3907 -6.3787 C 0 0 0 0 0 0 -2.9891 6.2458 -6.8835 C 0 0 0 0 0 0 -3.4067 7.3602 -6.1333 C 0 0 0 0 0 0 -2.8351 7.6405 -4.8638 C 0 0 0 0 0 0 -3.2454 8.7091 -4.0892 O 0 0 0 0 0 0 -4.2976 9.5389 -4.5598 C 0 0 0 0 0 0 -1.4026 3.7892 -7.4540 Br 0 0 0 0 0 0 0.1865 9.9544 -1.3217 C 0 0 0 0 0 0 0.8342 10.3508 -0.3594 O 0 0 0 0 0 0 -0.2938 10.7873 -2.2374 N 0 0 0 0 0 0 0.7336 7.3514 0.5496 N 0 0 0 0 0 0 0.6661 6.0521 0.8023 C 0 0 0 0 0 0 1.1240 5.4956 1.9481 O 0 0 0 0 0 0 2.9700 1.1639 0.0620 H 0 0 0 0 0 0 2.2532 0.6743 1.6027 H 0 0 0 0 0 0 1.9091 -0.2431 0.1304 H 0 0 0 0 0 0 -0.5468 0.0206 0.1827 H 0 0 0 0 0 0 -2.4977 1.4918 -0.2499 H 0 0 0 0 0 0 -2.2023 3.9469 -0.4074 H 0 0 0 0 0 0 2.0311 3.4771 0.3037 H 0 0 0 0 0 0 -0.6547 4.9898 -4.7516 H 0 0 0 0 0 0 -3.4320 6.0409 -7.8470 H 0 0 0 0 0 0 -4.1773 7.9834 -6.5592 H 0 0 0 0 0 0 -4.0256 10.0400 -5.4898 H 0 0 0 0 0 0 -5.2184 8.9729 -4.7065 H 0 0 0 0 0 0 -4.5023 10.3115 -3.8188 H 0 0 0 0 0 0 -0.8032 10.3186 -2.9790 H 0 0 0 0 0 0 -0.1384 11.7767 -2.1810 H 0 0 0 0 0 0 1.4424 6.2146 2.4719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 28 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 27 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 M END > ZINC04175983 > -55.7655 > 8.1943e-05 > 1 $$$$ ZINC04177202 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.5380 2.1916 -5.0830 C 0 0 0 0 0 0 -3.7945 2.5471 -3.7290 C 0 0 0 0 0 0 -3.2922 1.5366 -2.9559 C 0 0 0 0 0 0 -2.7397 0.5716 -3.7520 O 0 0 0 0 0 0 -2.8966 0.9864 -5.0397 C 0 0 0 0 0 0 -3.2745 1.3681 -1.4910 C 0 0 0 0 0 0 -3.7860 2.2002 -0.7440 O 0 0 0 0 0 0 -2.6781 0.2543 -1.0542 N 0 0 0 0 0 0 -2.5160 -0.1499 0.3375 C 0 0 1 0 0 0 -2.8323 0.6191 1.0432 H 0 0 0 0 0 0 -3.3217 -1.4502 0.5757 C 0 0 0 0 0 0 -2.7257 -2.5318 0.5380 O 0 0 0 0 0 0 -4.8000 -1.3866 0.8071 C 0 0 0 0 0 0 -5.4982 -0.1657 0.9821 C 0 0 0 0 0 0 -6.8904 -0.1589 1.2005 C 0 0 0 0 0 0 -7.6049 -1.3690 1.2542 C 0 0 0 0 0 0 -6.9246 -2.5887 1.0905 C 0 0 0 0 0 0 -5.5329 -2.5968 0.8705 C 0 0 0 0 0 0 -9.3082 -1.3576 1.5227 Cl 0 0 0 0 0 0 -1.0919 -0.4225 0.5343 N 0 0 0 0 0 0 -0.1215 0.5780 0.7051 C 0 0 0 0 0 0 1.2449 0.4271 0.8779 C 0 0 0 0 0 0 1.9346 1.6874 0.9538 C 0 0 0 0 0 0 1.0822 2.7604 0.8939 C 0 0 0 0 0 0 -0.5719 2.2693 0.7243 S 0 0 0 0 0 0 1.4774 4.1977 0.9731 C 0 0 0 0 0 0 2.8941 4.3624 1.5471 C 0 0 0 0 0 0 3.8695 3.3477 0.9219 C 0 0 0 0 0 0 3.4220 1.8851 1.1329 C 0 0 0 0 0 0 1.9508 -0.8934 0.9568 C 0 0 0 0 0 0 3.0232 -1.1315 0.4131 O 0 0 0 0 0 0 1.3701 -1.8043 1.7305 N 0 0 0 0 0 0 -3.7902 2.7476 -5.9747 H 0 0 0 0 0 0 -4.2852 3.4327 -3.3513 H 0 0 0 0 0 0 -2.5019 0.3190 -5.7930 H 0 0 0 0 0 0 -2.3190 -0.3587 -1.7701 H 0 0 0 0 0 0 -4.9941 0.7876 0.9531 H 0 0 0 0 0 0 -7.4123 0.7786 1.3274 H 0 0 0 0 0 0 -7.4723 -3.5189 1.1335 H 0 0 0 0 0 0 -5.0299 -3.5461 0.7468 H 0 0 0 0 0 0 -0.8761 -1.4118 0.4494 H 0 0 0 0 0 0 0.7607 4.7553 1.5770 H 0 0 0 0 0 0 1.4376 4.6281 -0.0282 H 0 0 0 0 0 0 2.8651 4.1992 2.6252 H 0 0 0 0 0 0 3.2455 5.3839 1.3980 H 0 0 0 0 0 0 4.8793 3.4901 1.3079 H 0 0 0 0 0 0 3.9232 3.5445 -0.1498 H 0 0 0 0 0 0 3.7046 1.5695 2.1376 H 0 0 0 0 0 0 3.9851 1.2493 0.4492 H 0 0 0 0 0 0 0.5184 -1.5655 2.2137 H 0 0 0 0 0 0 1.8244 -2.6955 1.8439 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC04177202 > 9_R_20_8_11_10 > 14.7195 > 6.28512e-05 > 1 > 9_R_20_8_11_10 $$$$ ZINC04236472 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -6.0476 -7.2255 4.4170 C 0 0 0 0 0 0 -6.5448 -8.5425 4.4030 C 0 0 0 0 0 0 -6.7571 -9.1962 3.1758 C 0 0 0 0 0 0 -6.4667 -8.5255 1.9777 C 0 0 0 0 0 0 -5.9549 -7.1944 1.9593 C 0 0 0 0 0 0 -5.7574 -6.5587 3.2092 C 0 0 0 0 0 0 -5.7471 -6.8136 0.5852 C 0 0 0 0 0 0 -6.1513 -7.8785 -0.1828 C 0 0 0 0 0 0 -6.5703 -8.8982 0.6547 N 0 0 0 0 0 0 -6.9340 -9.7862 0.3301 H 0 0 0 0 0 0 -5.1953 -5.5188 0.0921 C 0 0 0 0 0 0 -3.0106 -4.3740 -0.3061 C 0 0 1 0 0 0 -3.4219 -4.0341 -1.2591 H 0 0 0 0 0 0 -3.0680 -3.2091 0.6840 C 0 0 0 0 0 0 -1.9866 -2.4167 0.2357 O 0 0 0 0 0 0 -0.8708 -3.2733 -0.0076 C 0 0 1 0 0 0 -0.2807 -3.3882 0.9031 H 0 0 0 0 0 0 -1.5051 -4.5886 -0.4603 C 0 0 2 0 0 0 -1.1294 -5.4290 0.1257 H 0 0 0 0 0 0 -1.1994 -4.7562 -1.8361 O 0 0 0 0 0 0 -0.7333 -3.5176 -2.3703 C 0 0 0 0 0 0 -0.0276 -2.8360 -1.2018 C 0 0 1 0 0 0 0.9793 -3.2482 -1.1129 H 0 0 0 0 0 0 0.0153 -1.4224 -1.3481 O 0 0 0 0 0 0 0.7544 -0.7054 -0.4950 C 0 0 0 0 0 0 1.3901 -1.1962 0.4361 O 0 0 0 0 0 0 0.6431 0.6278 -0.8463 N 0 0 0 0 0 0 1.2227 1.7605 -0.2131 C 0 0 0 0 0 0 2.2953 1.6804 0.7076 C 0 0 0 0 0 0 2.8223 2.8510 1.2863 C 0 0 0 0 0 0 2.2896 4.1100 0.9492 C 0 0 0 0 0 0 1.2285 4.2049 0.0239 C 0 0 0 0 0 0 0.7047 3.0283 -0.5518 C 0 0 0 0 0 0 0.6298 5.5503 -0.3571 C 0 0 0 0 0 0 -0.6061 5.6319 0.1343 F 0 0 0 0 0 0 1.3501 6.5667 0.1176 F 0 0 0 0 0 0 0.5699 5.6532 -1.6848 F 0 0 0 0 0 0 -5.9003 -6.7256 5.3657 H 0 0 0 0 0 0 -6.7711 -9.0474 5.3332 H 0 0 0 0 0 0 -7.1459 -10.2043 3.1641 H 0 0 0 0 0 0 -5.3980 -5.5435 3.2608 H 0 0 0 0 0 0 -6.1855 -8.0054 -1.2589 H 0 0 0 0 0 0 -5.5475 -4.6968 0.7175 H 0 0 0 0 0 0 -5.5365 -5.3131 -0.9243 H 0 0 0 0 0 0 -4.0081 -2.6572 0.6456 H 0 0 0 0 0 0 -2.8906 -3.5308 1.7122 H 0 0 0 0 0 0 -1.5918 -2.9277 -2.6959 H 0 0 0 0 0 0 -0.0782 -3.6651 -3.2294 H 0 0 0 0 0 0 0.0276 0.7977 -1.6255 H 0 0 0 0 0 0 2.7392 0.7353 0.9827 H 0 0 0 0 0 0 3.6401 2.7826 1.9895 H 0 0 0 0 0 0 2.6983 5.0032 1.3996 H 0 0 0 0 0 0 -0.1092 3.1213 -1.2557 H 0 0 0 0 0 0 -3.7226 -5.6027 0.1263 N 0 3 0 0 0 0 -3.4672 -6.3559 -0.5003 H 0 0 0 0 0 0 -3.4453 -5.8776 1.0593 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 12 54 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC04236472 > 12_S_54_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > 37.4916 > 6.7092e-05 > 1 > 12_S_54_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 $$$$ ZINC04244682 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.4739 3.6138 -5.4984 C 0 0 0 0 0 0 -1.4478 3.0866 -4.0785 C 0 0 0 0 0 0 -1.6069 1.7054 -3.8343 C 0 0 0 0 0 0 -1.5815 1.2149 -2.5135 C 0 0 0 0 0 0 -1.4009 2.1102 -1.4419 C 0 0 0 0 0 0 -1.2461 3.4897 -1.6771 C 0 0 0 0 0 0 -1.2699 3.9781 -2.9985 C 0 0 0 0 0 0 -1.3168 1.4775 0.2317 S 0 0 0 0 0 0 -2.0191 0.1886 0.3061 O 0 0 0 0 0 0 -1.5695 2.5581 1.1956 O 0 0 0 0 0 0 0.3440 1.0680 0.4065 N 0 0 0 0 0 0 1.4136 1.7602 -0.0287 C 0 0 0 0 0 0 1.5604 3.1012 0.3797 C 0 0 0 0 0 0 2.6560 3.8842 -0.0526 C 0 0 0 0 0 0 3.6208 3.3076 -0.9057 C 0 0 0 0 0 0 3.4781 1.9575 -1.3089 C 0 0 0 0 0 0 2.3852 1.1688 -0.8797 C 0 0 0 0 0 0 2.2391 -0.2790 -1.3727 C 0 0 2 0 0 0 1.2940 -0.3092 -1.9181 H 0 0 0 0 0 0 2.1655 -1.2804 -0.2307 C 0 0 0 0 0 0 1.0668 -2.1613 -0.1249 C 0 0 0 0 0 0 0.9925 -3.0749 0.9448 C 0 0 0 0 0 0 2.0191 -3.1166 1.9082 C 0 0 0 0 0 0 3.1192 -2.2452 1.8026 C 0 0 0 0 0 0 3.1927 -1.3294 0.7368 C 0 0 0 0 0 0 4.5928 -2.3039 3.1803 Br 0 0 0 0 0 0 3.2250 -0.6776 -2.3002 O 0 0 0 0 0 0 4.6647 4.1174 -1.3025 O 0 0 0 0 0 0 5.6299 3.5959 -2.2031 C 0 0 0 0 0 0 2.8434 5.2027 0.3098 O 0 0 0 0 0 0 1.8959 5.8083 1.1770 C 0 0 0 0 0 0 -2.4910 3.8879 -5.7797 H 0 0 0 0 0 0 -0.8406 4.4959 -5.5982 H 0 0 0 0 0 0 -1.1138 2.8621 -6.2015 H 0 0 0 0 0 0 -1.7481 1.0185 -4.6569 H 0 0 0 0 0 0 -1.7001 0.1597 -2.3155 H 0 0 0 0 0 0 -1.1027 4.1621 -0.8437 H 0 0 0 0 0 0 -1.1486 5.0370 -3.1779 H 0 0 0 0 0 0 0.4728 0.0781 0.5539 H 0 0 0 0 0 0 0.8143 3.5170 1.0394 H 0 0 0 0 0 0 4.2058 1.5191 -1.9714 H 0 0 0 0 0 0 0.2742 -2.1405 -0.8606 H 0 0 0 0 0 0 0.1484 -3.7451 1.0269 H 0 0 0 0 0 0 1.9664 -3.8161 2.7298 H 0 0 0 0 0 0 4.0367 -0.6578 0.6752 H 0 0 0 0 0 0 4.0238 -0.8380 -1.8224 H 0 0 0 0 0 0 6.1652 2.7507 -1.7686 H 0 0 0 0 0 0 5.1733 3.2919 -3.1460 H 0 0 0 0 0 0 6.3643 4.3692 -2.4280 H 0 0 0 0 0 0 2.1906 6.8406 1.3655 H 0 0 0 0 0 0 0.9006 5.8265 0.7308 H 0 0 0 0 0 0 1.8524 5.2977 2.1399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04244682 > 18_S_27_17_20_19 > 3.71383 > 6.7903e-05 > 1 > 18_S_27_17_20_19 $$$$ ZINC04395103 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -4.3224 -2.8730 3.1724 C 0 0 0 0 0 0 -5.2114 -2.1985 2.1710 C 0 0 0 0 0 0 -6.4844 -2.4014 2.2258 N 0 0 0 0 0 0 -7.2985 -1.7811 1.3352 N 0 0 0 0 0 0 -8.6286 -1.9362 1.3221 C 0 0 0 0 0 0 -9.2539 -2.6574 2.1028 O 0 0 0 0 0 0 -9.4324 -1.1737 0.2742 C 0 0 0 0 0 0 -11.5131 -2.2180 -0.6316 C 0 0 0 0 0 0 -12.9417 -2.6359 -0.2400 C 0 0 0 0 0 0 -13.6645 -1.4772 0.1571 O 0 0 0 0 0 0 -13.1124 -0.8398 1.3024 C 0 0 0 0 0 0 -11.6902 -0.3595 0.9631 C 0 0 0 0 0 0 -4.5880 -1.3326 1.1575 C 0 0 0 0 0 0 -4.3562 -1.8201 -0.1452 C 0 0 0 0 0 0 -3.7893 -0.9803 -1.1222 C 0 0 0 0 0 0 -3.4448 0.3463 -0.7987 C 0 0 0 0 0 0 -3.6647 0.8394 0.5075 C 0 0 0 0 0 0 -4.2368 -0.0062 1.4815 C 0 0 0 0 0 0 -3.3408 2.2883 0.8554 C 0 0 1 0 0 0 -4.2876 2.7602 1.1200 H 0 0 0 0 0 0 -2.4308 2.4865 2.0419 C 0 0 0 0 0 0 -1.5550 3.4697 1.8427 C 0 0 0 0 0 0 -1.6865 4.0832 0.4739 C 0 0 0 0 0 0 -2.6691 3.1330 -0.2690 C 0 0 1 0 0 0 -3.4565 3.7269 -0.7356 H 0 0 0 0 0 0 -2.0471 2.2791 -1.4153 C 0 0 2 0 0 0 -2.1058 2.8958 -2.3103 H 0 0 0 0 0 0 -2.8900 1.1334 -1.7309 N 0 0 0 0 0 0 -0.5680 1.9103 -1.2282 C 0 0 0 0 0 0 -0.2050 0.8613 -0.3509 C 0 0 0 0 0 0 1.1445 0.5077 -0.1629 C 0 0 0 0 0 0 2.1542 1.2018 -0.8524 C 0 0 0 0 0 0 1.8096 2.2500 -1.7250 C 0 0 0 0 0 0 0.4604 2.6086 -1.9157 C 0 0 0 0 0 0 0.1144 3.9196 -2.9888 Cl 0 0 0 0 0 0 -3.7681 -2.1373 3.7554 H 0 0 0 0 0 0 -4.8939 -3.4881 3.8690 H 0 0 0 0 0 0 -3.6002 -3.5191 2.6729 H 0 0 0 0 0 0 -6.8233 -1.1786 0.6759 H 0 0 0 0 0 0 -9.2408 -0.1040 0.3750 H 0 0 0 0 0 0 -9.0983 -1.4727 -0.7207 H 0 0 0 0 0 0 -11.5417 -1.5781 -1.5155 H 0 0 0 0 0 0 -10.9312 -3.1035 -0.8944 H 0 0 0 0 0 0 -12.9331 -3.3734 0.5648 H 0 0 0 0 0 0 -13.4471 -3.0974 -1.0892 H 0 0 0 0 0 0 -13.1082 -1.5232 2.1537 H 0 0 0 0 0 0 -13.7423 0.0072 1.5772 H 0 0 0 0 0 0 -11.2349 0.0921 1.8465 H 0 0 0 0 0 0 -11.7325 0.4129 0.1928 H 0 0 0 0 0 0 -4.6093 -2.8400 -0.3983 H 0 0 0 0 0 0 -3.6086 -1.3647 -2.1159 H 0 0 0 0 0 0 -4.4193 0.3697 2.4781 H 0 0 0 0 0 0 -2.5236 1.9147 2.9534 H 0 0 0 0 0 0 -0.8255 3.8150 2.5617 H 0 0 0 0 0 0 -0.7163 4.1957 -0.0067 H 0 0 0 0 0 0 -2.1121 5.0817 0.5773 H 0 0 0 0 0 0 -2.6929 0.7098 -2.6264 H 0 0 0 0 0 0 -0.9642 0.3224 0.1932 H 0 0 0 0 0 0 1.4048 -0.2952 0.5119 H 0 0 0 0 0 0 3.1915 0.9344 -0.7108 H 0 0 0 0 0 0 2.5850 2.7872 -2.2514 H 0 0 0 0 0 0 -10.8637 -1.4978 0.4913 N 0 3 0 0 0 0 -10.7786 -2.1552 1.2701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 62 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 62 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 62 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC04395103 > 19_S_17_24_21_20 > 24_R_26_19_23_25 > 26_S_28_29_24_27 > 45.5072 > 4.83996e-05 > 1 > 19_S_17_24_21_20 > 24_R_26_19_23_25 > 26_S_28_29_24_27 $$$$ ZINC04397959 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.1686 1.3110 -4.5793 C 0 0 0 0 0 0 4.2607 2.0338 -3.6086 C 0 0 0 0 0 0 3.3038 1.3757 -3.0801 N 0 0 0 0 0 0 2.4390 2.1148 -2.1973 N 0 0 0 0 0 0 1.5225 1.3957 -1.6278 C 0 0 0 0 0 0 1.4264 0.0247 -1.8924 N 0 0 0 0 0 0 0.8100 -0.9388 -1.1947 C 0 0 0 0 0 0 0.8972 -2.1118 -1.5420 O 0 0 0 0 0 0 0.0016 -0.5879 0.0467 C 0 0 0 0 0 0 -0.8357 0.6663 -0.2090 C 0 0 2 0 0 0 -1.4056 0.5257 -1.1294 H 0 0 0 0 0 0 0.2695 2.0803 -0.4834 S 0 0 0 0 0 0 -1.8778 0.8766 0.8981 C 0 0 0 0 0 0 -2.6272 -0.0516 1.1904 O 0 0 0 0 0 0 -1.9238 2.0913 1.4762 N 0 0 0 0 0 0 -2.7680 2.5769 2.5117 C 0 0 0 0 0 0 -2.8280 3.9766 2.6882 C 0 0 0 0 0 0 -3.6299 4.5359 3.7021 C 0 0 0 0 0 0 -4.3738 3.7001 4.5542 C 0 0 0 0 0 0 -4.3127 2.3043 4.3946 C 0 0 0 0 0 0 -3.5118 1.7416 3.3817 C 0 0 0 0 0 0 -5.5212 4.5040 6.0074 Br 0 0 0 0 0 0 4.6187 3.4584 -3.3668 C 0 0 0 0 0 0 4.6645 4.3727 -4.4412 C 0 0 0 0 0 0 5.0206 5.7193 -4.2269 C 0 0 0 0 0 0 5.3434 6.1770 -2.9256 C 0 0 0 0 0 0 5.3016 5.2617 -1.8563 C 0 0 0 0 0 0 4.9455 3.9164 -2.0722 C 0 0 0 0 0 0 5.7013 7.4724 -2.6240 O 0 0 0 0 0 0 5.7430 8.4196 -3.6811 C 0 0 0 0 0 0 4.7720 1.3895 -5.5911 H 0 0 0 0 0 0 6.1712 1.7390 -4.5622 H 0 0 0 0 0 0 5.2468 0.2551 -4.3188 H 0 0 0 0 0 0 2.0091 -0.2927 -2.6527 H 0 0 0 0 0 0 0.6767 -0.4475 0.8913 H 0 0 0 0 0 0 -0.6352 -1.4402 0.2914 H 0 0 0 0 0 0 -1.2792 2.7612 1.0833 H 0 0 0 0 0 0 -2.2650 4.6373 2.0451 H 0 0 0 0 0 0 -3.6771 5.6073 3.8302 H 0 0 0 0 0 0 -4.8803 1.6639 5.0534 H 0 0 0 0 0 0 -3.4819 0.6656 3.3000 H 0 0 0 0 0 0 4.4180 4.0428 -5.4399 H 0 0 0 0 0 0 5.0372 6.3814 -5.0787 H 0 0 0 0 0 0 5.5443 5.5975 -0.8588 H 0 0 0 0 0 0 4.9148 3.2300 -1.2383 H 0 0 0 0 0 0 6.4760 8.1395 -4.4387 H 0 0 0 0 0 0 4.7648 8.5378 -4.1493 H 0 0 0 0 0 0 6.0364 9.3906 -3.2823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04397959 > 10_S_12_13_9_11 > -31.3027 > 6.28521e-05 > 1 > 10_S_12_13_9_11 $$$$ ZINC04410340 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.2970 0.2850 0.7524 C 0 0 0 0 0 0 1.9286 0.6144 0.1719 C 0 0 0 0 0 0 1.7766 0.6025 -1.0464 O 0 0 0 0 0 0 0.9722 0.9164 1.0668 N 0 0 0 0 0 0 -0.3906 1.2591 0.8487 C 0 0 0 0 0 0 -1.0943 0.9656 -0.3447 C 0 0 0 0 0 0 -2.4503 1.3232 -0.4778 C 0 0 0 0 0 0 -3.1229 1.9689 0.5792 C 0 0 0 0 0 0 -2.4290 2.2536 1.7730 C 0 0 0 0 0 0 -1.0733 1.8964 1.9073 C 0 0 0 0 0 0 -4.5577 2.3635 0.4300 C 0 0 0 0 0 0 -5.4004 1.4692 0.3412 O 0 0 0 0 0 0 -4.7263 3.7368 0.3593 N 0 0 0 0 0 0 -5.9100 4.2648 0.2847 C 0 0 0 0 0 0 -6.0724 5.6542 0.2194 N 0 0 0 0 0 0 -7.3937 6.0718 0.1811 C 0 0 0 0 0 0 -8.3029 5.0980 0.1870 C 0 0 0 0 0 0 -7.5907 3.5069 0.2574 S 0 0 0 0 0 0 -9.8038 5.3077 0.1955 C 0 0 0 0 0 0 -10.1537 6.7535 0.5982 C 0 0 0 0 0 0 -9.2570 7.7732 -0.1307 C 0 0 0 0 0 0 -7.7582 7.5514 0.1676 C 0 0 0 0 0 0 -4.9275 6.5573 0.3798 C 0 0 0 0 0 0 -4.5609 6.8384 1.8459 C 0 0 0 0 0 0 -5.3647 6.5657 2.7398 O 0 0 0 0 0 0 -3.2310 7.4600 2.1221 C 0 0 0 0 0 0 -2.3572 7.8733 1.0857 C 0 0 0 0 0 0 -1.1106 8.4559 1.3924 C 0 0 0 0 0 0 -0.7234 8.6363 2.7324 C 0 0 0 0 0 0 -1.5844 8.2353 3.7692 C 0 0 0 0 0 0 -2.8307 7.6519 3.4658 C 0 0 0 0 0 0 0.4738 9.1959 3.0228 F 0 0 0 0 0 0 3.7011 1.1418 1.2912 H 0 0 0 0 0 0 3.2315 -0.5639 1.4328 H 0 0 0 0 0 0 3.9943 0.0266 -0.0454 H 0 0 0 0 0 0 1.2761 0.9465 2.0259 H 0 0 0 0 0 0 -0.6173 0.4610 -1.1715 H 0 0 0 0 0 0 -2.9742 1.0987 -1.3958 H 0 0 0 0 0 0 -2.9381 2.7526 2.5854 H 0 0 0 0 0 0 -0.5629 2.1270 2.8307 H 0 0 0 0 0 0 -10.1803 5.0956 -0.8057 H 0 0 0 0 0 0 -10.2751 4.5952 0.8733 H 0 0 0 0 0 0 -11.2052 6.9539 0.3889 H 0 0 0 0 0 0 -10.0278 6.8717 1.6758 H 0 0 0 0 0 0 -9.4267 7.6866 -1.2050 H 0 0 0 0 0 0 -9.5424 8.7902 0.1411 H 0 0 0 0 0 0 -7.1571 8.0927 -0.5626 H 0 0 0 0 0 0 -7.5215 7.9596 1.1512 H 0 0 0 0 0 0 -4.0636 6.1207 -0.1212 H 0 0 0 0 0 0 -5.1157 7.5057 -0.1188 H 0 0 0 0 0 0 -2.6183 7.7553 0.0448 H 0 0 0 0 0 0 -0.4450 8.7671 0.6005 H 0 0 0 0 0 0 -1.2854 8.3765 4.7975 H 0 0 0 0 0 0 -3.4807 7.3482 4.2752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04410340 > 15.9578 > 8.22981e-05 > 1 $$$$ ZINC04434600 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 2.6873 -1.4507 -6.7448 C 0 0 0 0 0 0 2.5270 -0.6785 -5.4828 C 0 0 0 0 0 0 2.0900 0.6301 -5.4538 N 0 0 0 0 0 0 2.0770 0.9305 -4.1882 C 0 0 0 0 0 0 2.5033 -0.1779 -3.5284 N 0 0 0 0 0 0 2.8120 -1.2249 -4.2956 N 0 0 0 0 0 0 2.5883 -0.1109 -2.2024 C 0 0 0 0 0 0 2.2132 1.1501 -1.6642 C 0 0 0 0 0 0 1.7425 2.2344 -3.0154 S 0 0 0 0 0 0 2.2464 1.3668 -0.1521 C 0 0 2 0 0 0 2.1845 0.3846 0.3205 H 0 0 0 0 0 0 1.0196 2.1494 0.3167 C 0 0 0 0 0 0 0.0476 1.5137 1.1232 C 0 0 0 0 0 0 -1.0774 2.2278 1.5804 C 0 0 0 0 0 0 -1.2426 3.5822 1.2374 C 0 0 0 0 0 0 -0.2809 4.2229 0.4349 C 0 0 0 0 0 0 0.8463 3.5129 -0.0236 C 0 0 0 0 0 0 -2.6167 4.4552 1.7999 Cl 0 0 0 0 0 0 4.7573 1.3567 -0.1881 C 0 0 0 0 0 0 6.0472 2.0152 0.3443 C 0 0 0 0 0 0 6.0108 2.0862 1.8093 N 0 0 0 0 0 0 4.8410 2.8199 2.3012 C 0 0 0 0 0 0 3.5495 2.1374 1.8261 C 0 0 0 0 0 0 6.7302 1.2882 2.6371 C 0 0 0 0 0 0 6.2846 0.9480 3.7306 O 0 0 0 0 0 0 8.0724 0.8196 2.2179 C 0 0 0 0 0 0 8.7794 -0.2844 2.6107 C 0 0 0 0 0 0 10.0301 -0.2338 1.9342 C 0 0 0 0 0 0 10.0079 0.9093 1.1880 C 0 0 0 0 0 0 8.8258 1.5654 1.3538 O 0 0 0 0 0 0 3.0466 -1.1352 -1.4307 O 0 0 0 0 0 0 2.3981 -0.8456 -7.6044 H 0 0 0 0 0 0 3.7254 -1.7572 -6.8712 H 0 0 0 0 0 0 2.0602 -2.3420 -6.7239 H 0 0 0 0 0 0 0.1436 0.4718 1.3976 H 0 0 0 0 0 0 -1.8224 1.7392 2.1936 H 0 0 0 0 0 0 -0.4194 5.2623 0.1699 H 0 0 0 0 0 0 1.5586 4.0335 -0.6470 H 0 0 0 0 0 0 4.7591 0.2993 0.0850 H 0 0 0 0 0 0 4.7845 1.3982 -1.2776 H 0 0 0 0 0 0 6.1630 3.0244 -0.0546 H 0 0 0 0 0 0 6.8947 1.4482 -0.0405 H 0 0 0 0 0 0 4.8900 3.8465 1.9343 H 0 0 0 0 0 0 4.8376 2.9096 3.3907 H 0 0 0 0 0 0 2.7036 2.7230 2.1890 H 0 0 0 0 0 0 3.4657 1.1529 2.2918 H 0 0 0 0 0 0 8.4353 -1.0321 3.3119 H 0 0 0 0 0 0 10.8499 -0.9362 1.9987 H 0 0 0 0 0 0 10.7190 1.3846 0.5258 H 0 0 0 0 0 0 3.1625 -1.8929 -2.0015 H 0 0 0 0 0 0 3.5133 1.9951 0.3397 N 0 3 0 0 0 0 3.5013 2.9352 -0.0267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 31 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04434600 > 10_S_51_8_12_11 > 52.5875 > 8.43901e-05 > 1 > 10_S_51_8_12_11 $$$$ ZINC04442923 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.6435 4.3716 -1.3012 C 0 0 0 0 0 0 1.5275 3.5496 -0.6744 C 0 0 0 0 0 0 1.7186 2.2724 -0.2847 C 0 0 0 0 0 0 0.6539 1.5027 0.3088 C 0 0 0 0 0 0 -0.5466 2.0782 0.4728 C 0 0 0 0 0 0 -0.8079 3.4155 0.0837 N 0 0 0 0 0 0 0.2304 4.2064 -0.5097 C 0 0 0 0 0 0 -0.0022 5.4330 -0.8665 N 0 0 0 0 0 0 -1.2545 5.9993 -0.6858 C 0 0 0 0 0 0 -2.2776 5.3103 -0.1340 C 0 0 0 0 0 0 -2.0653 3.9220 0.2948 C 0 0 0 0 0 0 -2.9705 3.2612 0.8178 O 0 0 0 0 0 0 -3.5876 5.9071 0.0897 C 0 0 0 0 0 0 -3.8241 6.9230 0.9453 C 0 0 0 0 0 0 -5.1146 7.5746 1.1008 C 0 0 0 0 0 0 -6.1329 7.2586 0.4847 O 0 0 0 0 0 0 -5.0610 8.5882 1.9938 N 0 0 0 0 0 0 -3.8678 8.8272 2.6007 C 0 0 0 0 0 0 -3.4938 9.9980 3.7315 S 0 0 0 0 0 0 -2.6903 7.6852 2.0428 S 0 0 0 0 0 0 -6.2489 9.4077 2.2959 C 0 0 0 0 0 0 -1.3561 7.3007 -1.1499 N 0 0 0 0 0 0 -0.3073 8.2938 -1.3092 C 0 0 0 0 0 0 -0.5924 9.4790 -0.3714 C 0 0 1 0 0 0 -0.5073 9.1262 0.6573 H 0 0 0 0 0 0 0.3780 10.6309 -0.5648 C 0 0 0 0 0 0 0.4773 11.2841 -1.8140 C 0 0 0 0 0 0 1.3755 12.3556 -1.9852 C 0 0 0 0 0 0 2.1759 12.7831 -0.9087 C 0 0 0 0 0 0 2.0772 12.1397 0.3396 C 0 0 0 0 0 0 1.1802 11.0675 0.5114 C 0 0 0 0 0 0 -1.9347 9.8909 -0.5690 O 0 0 0 0 0 0 3.5656 3.7967 -1.3860 H 0 0 0 0 0 0 2.3579 4.7011 -2.3011 H 0 0 0 0 0 0 2.8507 5.2558 -0.6971 H 0 0 0 0 0 0 2.6861 1.8102 -0.4171 H 0 0 0 0 0 0 0.8193 0.4790 0.6158 H 0 0 0 0 0 0 -1.3741 1.5370 0.9125 H 0 0 0 0 0 0 -4.4084 5.5341 -0.5079 H 0 0 0 0 0 0 -6.5011 9.3450 3.3554 H 0 0 0 0 0 0 -6.0657 10.4547 2.0502 H 0 0 0 0 0 0 -7.1388 9.1050 1.7421 H 0 0 0 0 0 0 -2.2457 7.7645 -0.9993 H 0 0 0 0 0 0 0.6770 7.8763 -1.0936 H 0 0 0 0 0 0 -0.2937 8.6098 -2.3521 H 0 0 0 0 0 0 -0.1294 10.9674 -2.6497 H 0 0 0 0 0 0 1.4508 12.8517 -2.9423 H 0 0 0 0 0 0 2.8636 13.6064 -1.0392 H 0 0 0 0 0 0 2.6877 12.4710 1.1675 H 0 0 0 0 0 0 1.1086 10.5863 1.4766 H 0 0 0 0 0 0 -1.9475 10.4452 -1.3353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 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 39 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC04442923 > 24_R_32_23_26_25 > 31.2559 > 7.33558e-05 > 1 > 24_R_32_23_26_25 $$$$ ZINC04442925 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.5048 3.5172 0.7267 C 0 0 0 0 0 0 1.2529 2.9094 0.1124 C 0 0 0 0 0 0 1.2563 1.6763 -0.4344 C 0 0 0 0 0 0 0.0640 1.1103 -1.0142 C 0 0 0 0 0 0 -1.0658 1.8333 -1.0051 C 0 0 0 0 0 0 -1.1314 3.1337 -0.4458 N 0 0 0 0 0 0 0.0374 3.7236 0.1387 C 0 0 0 0 0 0 -0.0158 4.9156 0.6510 N 0 0 0 0 0 0 -1.1993 5.6374 0.6472 C 0 0 0 0 0 0 -2.3375 5.1412 0.1140 C 0 0 0 0 0 0 -2.3295 3.8009 -0.4860 C 0 0 0 0 0 0 -3.3454 3.3156 -0.9979 O 0 0 0 0 0 0 -3.5775 5.9049 0.0762 C 0 0 0 0 0 0 -3.7509 7.0382 -0.6348 C 0 0 0 0 0 0 -4.9598 7.8453 -0.6007 C 0 0 0 0 0 0 -5.9603 7.5731 0.0637 O 0 0 0 0 0 0 -4.8493 8.9483 -1.3746 N 0 0 0 0 0 0 -3.6845 9.1237 -2.0541 C 0 0 0 0 0 0 -3.2554 10.3746 -3.0741 S 0 0 0 0 0 0 -2.6175 7.7964 -1.7354 S 0 0 0 0 0 0 -5.9470 9.9274 -1.4757 C 0 0 0 0 0 0 -1.1057 6.8751 1.2625 N 0 0 0 0 0 0 0.0658 7.7164 1.4393 C 0 0 0 0 0 0 -0.1412 9.0323 0.6703 C 0 0 2 0 0 0 -0.1770 8.8010 -0.3951 H 0 0 0 0 0 0 0.9748 10.0349 0.9058 C 0 0 0 0 0 0 1.2464 10.5145 2.2071 C 0 0 0 0 0 0 2.2795 11.4487 2.4178 C 0 0 0 0 0 0 3.0436 11.9119 1.3298 C 0 0 0 0 0 0 2.7738 11.4418 0.0305 C 0 0 0 0 0 0 1.7419 10.5068 -0.1811 C 0 0 0 0 0 0 -1.4043 9.5657 1.0315 O 0 0 0 0 0 0 3.3533 2.8358 0.6639 H 0 0 0 0 0 0 2.7731 4.4397 0.2103 H 0 0 0 0 0 0 2.3373 3.7516 1.7787 H 0 0 0 0 0 0 2.1671 1.0952 -0.4414 H 0 0 0 0 0 0 0.0793 0.1199 -1.4484 H 0 0 0 0 0 0 -1.9839 1.4470 -1.4279 H 0 0 0 0 0 0 -4.3908 5.5564 0.6983 H 0 0 0 0 0 0 -6.2834 10.0240 -2.5089 H 0 0 0 0 0 0 -6.8235 9.6614 -0.8830 H 0 0 0 0 0 0 -5.6191 10.9089 -1.1305 H 0 0 0 0 0 0 -1.9405 7.4513 1.2447 H 0 0 0 0 0 0 0.1959 7.8986 2.5059 H 0 0 0 0 0 0 0.9726 7.2202 1.0915 H 0 0 0 0 0 0 0.6696 10.1682 3.0521 H 0 0 0 0 0 0 2.4863 11.8119 3.4143 H 0 0 0 0 0 0 3.8348 12.6301 1.4910 H 0 0 0 0 0 0 3.3567 11.8011 -0.8055 H 0 0 0 0 0 0 1.5399 10.1588 -1.1843 H 0 0 0 0 0 0 -1.2918 10.0196 1.8536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 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 39 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC04442925 > 24_S_32_23_26_25 > 31.2559 > 5.58243e-05 > 1 > 24_S_32_23_26_25 $$$$ ZINC04442936 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.0553 1.9891 -4.8677 C 0 0 0 0 0 0 1.4924 1.0045 -3.8539 C 0 0 0 0 0 0 1.3011 -0.2958 -4.1573 C 0 0 0 0 0 0 0.7669 -1.2206 -3.1890 C 0 0 0 0 0 0 0.4583 -0.7684 -1.9645 C 0 0 0 0 0 0 0.6373 0.5857 -1.5867 N 0 0 0 0 0 0 1.1656 1.5299 -2.5278 C 0 0 0 0 0 0 1.3330 2.7718 -2.1881 N 0 0 0 0 0 0 1.0005 3.2079 -0.9146 C 0 0 0 0 0 0 0.5008 2.3721 0.0216 C 0 0 0 0 0 0 0.2995 0.9559 -0.3094 C 0 0 0 0 0 0 -0.1436 0.1536 0.5212 O 0 0 0 0 0 0 0.1998 2.8144 1.3758 C 0 0 0 0 0 0 1.1261 3.2656 2.2470 C 0 0 0 0 0 0 0.8146 3.8090 3.5575 C 0 0 0 0 0 0 -0.3341 3.9302 3.9851 O 0 0 0 0 0 0 1.9258 4.2243 4.2206 N 0 0 0 0 0 0 3.1125 4.0945 3.5579 C 0 0 0 0 0 0 4.6535 4.5448 4.0277 S 0 0 0 0 0 0 2.8576 3.3359 2.0224 S 0 0 0 0 0 0 1.8563 4.7299 5.6217 C 0 0 1 0 0 0 2.8428 4.7604 6.0813 H 0 0 0 0 0 0 1.3710 6.1961 5.6454 C 0 0 0 0 0 0 1.1022 3.7982 6.5787 C 0 0 0 0 0 0 -0.1633 4.1258 7.1196 C 0 0 0 0 0 0 -0.8187 3.2335 7.9902 C 0 0 0 0 0 0 -0.2171 2.0075 8.3302 C 0 0 0 0 0 0 1.0409 1.6725 7.7960 C 0 0 0 0 0 0 1.6954 2.5636 6.9242 C 0 0 0 0 0 0 1.2066 4.5635 -0.7239 N 0 0 0 0 0 0 2.3265 5.3277 -1.2336 C 0 0 0 0 0 0 2.3811 6.6808 -0.5152 C 0 0 0 0 0 0 2.3542 6.4741 0.8901 O 0 0 0 0 0 0 2.9856 2.4237 -4.4999 H 0 0 0 0 0 0 2.2619 1.5067 -5.8230 H 0 0 0 0 0 0 1.3469 2.7995 -5.0445 H 0 0 0 0 0 0 1.5504 -0.6588 -5.1439 H 0 0 0 0 0 0 0.6167 -2.2606 -3.4449 H 0 0 0 0 0 0 0.0536 -1.4272 -1.2074 H 0 0 0 0 0 0 -0.8400 2.8259 1.6731 H 0 0 0 0 0 0 0.3578 6.2990 5.2557 H 0 0 0 0 0 0 1.3829 6.5956 6.6601 H 0 0 0 0 0 0 2.0186 6.8311 5.0405 H 0 0 0 0 0 0 -0.6569 5.0503 6.8621 H 0 0 0 0 0 0 -1.7886 3.4886 8.3916 H 0 0 0 0 0 0 -0.7226 1.3232 8.9960 H 0 0 0 0 0 0 1.5032 0.7308 8.0540 H 0 0 0 0 0 0 2.6617 2.2948 6.5223 H 0 0 0 0 0 0 0.9505 4.9274 0.1878 H 0 0 0 0 0 0 2.2237 5.4637 -2.3111 H 0 0 0 0 0 0 3.2473 4.7680 -1.0633 H 0 0 0 0 0 0 3.2874 7.2196 -0.7957 H 0 0 0 0 0 0 1.5320 7.3015 -0.8064 H 0 0 0 0 0 0 2.4803 7.3127 1.3126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 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 40 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC04442936 > 21_S_17_24_23_22 > 34.0102 > 7.76539e-05 > 1 > 21_S_17_24_23_22 $$$$ ZINC04443367 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 10.1409 0.7144 -0.4053 C 0 0 0 0 0 0 9.4010 1.0114 0.8862 C 0 0 0 0 0 0 8.0933 1.5351 0.8397 C 0 0 0 0 0 0 7.3918 1.8213 2.0358 C 0 0 0 0 0 0 8.0022 1.5806 3.2864 C 0 0 0 0 0 0 9.3155 1.0531 3.3251 C 0 0 0 0 0 0 10.0111 0.7711 2.1354 C 0 0 0 0 0 0 11.6125 0.1300 2.2313 Cl 0 0 0 0 0 0 7.2635 1.8873 4.4131 O 0 0 0 0 0 0 7.9240 1.8631 5.6707 C 0 0 0 0 0 0 6.0856 2.3767 2.0926 N 0 0 0 0 0 0 5.2724 2.8098 1.1129 C 0 0 0 0 0 0 5.4797 2.6103 -0.0849 O 0 0 0 0 0 0 4.0516 3.4329 1.6219 C 0 0 0 0 0 0 2.9218 3.0667 0.9793 C 0 0 0 0 0 0 1.6228 3.6441 1.2974 C 0 0 0 0 0 0 0.4409 3.4220 0.5548 C 0 0 0 0 0 0 -0.7261 4.0936 0.9848 C 0 0 0 0 0 0 -0.7588 4.9256 2.0475 N 0 0 0 0 0 0 0.3792 5.1277 2.7369 C 0 0 0 0 0 0 1.5971 4.5088 2.4020 C 0 0 0 0 0 0 2.7256 4.7379 3.1565 O 0 0 0 0 0 0 4.0027 4.5423 2.6640 C 0 0 0 0 0 0 4.9283 5.2470 3.1969 N 0 0 0 0 0 0 6.2518 5.3264 2.7586 C 0 0 0 0 0 0 6.5816 5.7503 1.4499 C 0 0 0 0 0 0 7.9290 5.8175 1.0441 C 0 0 0 0 0 0 8.9561 5.4855 1.9490 C 0 0 0 0 0 0 8.6361 5.1018 3.2642 C 0 0 0 0 0 0 7.2894 5.0360 3.6691 C 0 0 0 0 0 0 9.6217 4.7872 4.1377 F 0 0 0 0 0 0 0.2873 6.0691 3.9187 C 0 0 0 0 0 0 0.4373 2.5038 -0.6629 C 0 0 0 0 0 0 -0.8156 2.3797 -1.3033 O 0 0 0 0 0 0 11.0591 1.3000 -0.4589 H 0 0 0 0 0 0 10.4043 -0.3425 -0.4568 H 0 0 0 0 0 0 9.5360 0.9545 -1.2800 H 0 0 0 0 0 0 7.6519 1.7153 -0.1274 H 0 0 0 0 0 0 9.8176 0.8551 4.2588 H 0 0 0 0 0 0 7.2420 2.2205 6.4420 H 0 0 0 0 0 0 8.2270 0.8511 5.9423 H 0 0 0 0 0 0 8.7977 2.5168 5.6763 H 0 0 0 0 0 0 5.7794 2.5567 3.0383 H 0 0 0 0 0 0 2.9579 2.3167 0.2025 H 0 0 0 0 0 0 -1.6667 3.9740 0.4680 H 0 0 0 0 0 0 5.8041 6.0132 0.7465 H 0 0 0 0 0 0 8.1743 6.1236 0.0377 H 0 0 0 0 0 0 9.9903 5.5310 1.6412 H 0 0 0 0 0 0 7.0573 4.7401 4.6812 H 0 0 0 0 0 0 1.0019 6.8842 3.8055 H 0 0 0 0 0 0 -0.7108 6.4988 4.0091 H 0 0 0 0 0 0 0.5165 5.5357 4.8408 H 0 0 0 0 0 0 0.7660 1.5092 -0.3582 H 0 0 0 0 0 0 1.1603 2.8771 -1.3897 H 0 0 0 0 0 0 -0.7257 1.8062 -2.0511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC04443367 > 3.98934 > 7.21634e-05 > 1 $$$$ ZINC04465467 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.9729 3.0347 4.0021 C 0 0 0 0 0 0 -0.2214 1.8610 3.4113 C 0 0 0 0 0 0 1.1201 1.9932 3.0099 C 0 0 0 0 0 0 1.7672 0.8717 2.4697 C 0 0 0 0 0 0 3.1413 1.0858 2.0353 C 0 0 0 0 0 0 3.7144 2.3087 2.0286 C 0 0 0 0 0 0 2.8874 3.5303 2.4091 C 0 0 0 0 0 0 3.0838 4.7805 2.2209 N 0 0 0 0 0 0 4.0293 5.3353 1.3569 C 0 0 0 0 0 0 4.9461 6.2775 1.8678 C 0 0 0 0 0 0 5.9158 6.8580 1.0274 C 0 0 0 0 0 0 5.9624 6.5139 -0.3368 C 0 0 0 0 0 0 5.0264 5.6032 -0.8627 C 0 0 0 0 0 0 4.0544 5.0258 -0.0230 C 0 0 0 0 0 0 1.7795 3.1916 3.1639 O 0 0 0 0 0 0 5.0729 2.3448 1.4857 C 0 0 0 0 0 0 5.4530 1.6325 0.5553 O 0 0 0 0 0 0 5.8979 3.1392 2.1897 N 0 0 0 0 0 0 7.2382 3.5370 1.9366 C 0 0 0 0 0 0 7.9747 3.1870 0.7817 C 0 0 0 0 0 0 9.2859 3.6619 0.6043 C 0 0 0 0 0 0 9.8877 4.4922 1.5738 C 0 0 0 0 0 0 9.1441 4.8434 2.7282 C 0 0 0 0 0 0 7.8196 4.3745 2.9124 C 0 0 0 0 0 0 7.0348 4.6908 4.0049 O 0 0 0 0 0 0 7.5217 5.6485 4.9335 C 0 0 0 0 0 0 11.1779 4.9185 1.3319 O 0 0 0 0 0 0 11.8130 5.7517 2.2897 C 0 0 0 0 0 0 10.1527 3.2198 -0.8230 Cl 0 0 0 0 0 0 1.0634 -0.3471 2.3397 C 0 0 0 0 0 0 -0.2795 -0.3659 2.7803 C 0 0 0 0 0 0 -0.9081 0.7086 3.3029 N 0 0 0 0 0 0 1.7294 -1.5797 1.7373 C 0 0 0 0 0 0 0.9064 -2.7265 1.6826 O 0 0 0 0 0 0 -0.5039 3.3484 4.9343 H 0 0 0 0 0 0 -0.9589 3.8760 3.3092 H 0 0 0 0 0 0 -2.0124 2.7788 4.2090 H 0 0 0 0 0 0 3.7045 0.2197 1.7193 H 0 0 0 0 0 0 4.9173 6.5463 2.9138 H 0 0 0 0 0 0 6.6244 7.5662 1.4305 H 0 0 0 0 0 0 6.7083 6.9553 -0.9822 H 0 0 0 0 0 0 5.0519 5.3474 -1.9120 H 0 0 0 0 0 0 3.3380 4.3346 -0.4432 H 0 0 0 0 0 0 5.4891 3.6159 2.9809 H 0 0 0 0 0 0 7.5575 2.5669 0.0045 H 0 0 0 0 0 0 9.5914 5.4768 3.4746 H 0 0 0 0 0 0 8.4130 5.2874 5.4482 H 0 0 0 0 0 0 7.7427 6.5998 4.4472 H 0 0 0 0 0 0 6.7590 5.8356 5.6893 H 0 0 0 0 0 0 11.2776 6.6934 2.4172 H 0 0 0 0 0 0 11.9056 5.2520 3.2549 H 0 0 0 0 0 0 12.8194 5.9902 1.9456 H 0 0 0 0 0 0 -0.8811 -1.2601 2.7125 H 0 0 0 0 0 0 2.0603 -1.3436 0.7248 H 0 0 0 0 0 0 2.6179 -1.8244 2.3211 H 0 0 0 0 0 0 1.3899 -3.4351 1.2821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 32 2 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC04465467 > 10.6264 > 0.000103049 > 1 $$$$ ZINC04465528 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.4626 2.2718 1.1589 C 0 0 0 0 0 0 0.4068 3.3426 1.3731 C 0 0 0 0 0 0 0.6613 4.3776 2.2961 C 0 0 0 0 0 0 -0.2950 5.3839 2.5156 C 0 0 0 0 0 0 -1.5177 5.3534 1.8227 C 0 0 0 0 0 0 -1.7932 4.3224 0.9007 C 0 0 0 0 0 0 -0.8146 3.3212 0.6540 C 0 0 0 0 0 0 -1.0516 2.2489 -0.2446 N 0 0 0 0 0 0 -1.2233 2.3528 -1.5722 C 0 0 0 0 0 0 -1.2336 3.4183 -2.1834 O 0 0 0 0 0 0 -1.4226 1.0519 -2.3459 C 0 0 0 0 0 0 -0.0744 0.4243 -2.7550 C 0 0 1 0 0 0 0.7015 1.1829 -2.8717 H 0 0 0 0 0 0 0.3950 -0.6061 -1.7318 C 0 0 0 0 0 0 0.4413 -0.3512 -0.5300 O 0 0 0 0 0 0 0.7189 -1.7941 -2.2417 N 0 0 0 0 0 0 0.5169 -2.0141 -3.5858 C 0 0 0 0 0 0 0.8190 -3.1654 -4.0831 N 0 0 0 0 0 0 0.5310 -3.2024 -5.4773 N 0 0 0 0 0 0 1.1927 -4.0341 -6.1837 C 0 0 0 0 0 0 2.1700 -5.0818 -5.7777 C 0 0 0 0 0 0 3.2971 -5.3166 -6.5974 C 0 0 0 0 0 0 4.2379 -6.3110 -6.2617 C 0 0 0 0 0 0 4.0561 -7.0911 -5.1054 C 0 0 0 0 0 0 2.9310 -6.8799 -4.2884 C 0 0 0 0 0 0 1.9920 -5.8848 -4.6256 C 0 0 0 0 0 0 5.4030 -8.5154 -4.6242 Br 0 0 0 0 0 0 -0.1806 -0.4963 -4.2997 S 0 0 0 0 0 0 -3.1486 4.3141 0.2129 C 0 0 0 0 0 0 1.6988 2.1721 0.0992 H 0 0 0 0 0 0 2.3874 2.5119 1.6835 H 0 0 0 0 0 0 1.1068 1.3098 1.5280 H 0 0 0 0 0 0 1.5939 4.4071 2.8404 H 0 0 0 0 0 0 -0.0936 6.1768 3.2213 H 0 0 0 0 0 0 -2.2494 6.1261 2.0083 H 0 0 0 0 0 0 -0.8552 1.3213 0.1083 H 0 0 0 0 0 0 -2.0374 0.3613 -1.7665 H 0 0 0 0 0 0 -2.0030 1.2913 -3.2375 H 0 0 0 0 0 0 1.0540 -2.5351 -1.6493 H 0 0 0 0 0 0 1.0422 -3.9828 -7.2654 H 0 0 0 0 0 0 3.4512 -4.7255 -7.4890 H 0 0 0 0 0 0 5.1007 -6.4787 -6.8895 H 0 0 0 0 0 0 2.7883 -7.4849 -3.4052 H 0 0 0 0 0 0 1.1251 -5.7432 -3.9966 H 0 0 0 0 0 0 -3.5423 3.3014 0.1303 H 0 0 0 0 0 0 -3.8762 4.9050 0.7689 H 0 0 0 0 0 0 -3.0653 4.7382 -0.7879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 28 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 39 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04465528 > 12_S_28_14_11_13 > -22.74 > 0.000103365 > 1 > 12_S_28_14_11_13 $$$$ ZINC04467497 3D Structure written by MMmdl. 52 57 0 0 1 0 999 V2000 -3.3427 6.3674 -1.6265 C 0 0 0 0 0 0 -2.1564 5.4250 -1.3942 C 0 0 0 0 0 0 -2.2066 4.7736 -0.0298 C 0 0 0 0 0 0 -2.8737 3.6432 0.2026 N 0 0 0 0 0 0 -2.7718 3.3108 1.5132 N 0 0 0 0 0 0 -3.2324 2.2624 2.2873 C 0 0 0 0 0 0 -2.7939 2.5349 3.5675 C 0 0 0 0 0 0 -2.0209 3.7053 3.5775 N 0 0 0 0 0 0 -2.0504 4.1360 2.3456 C 0 0 0 0 0 0 -1.4307 5.4813 1.4038 S 0 0 0 0 0 0 -3.0336 1.8134 4.8308 C 0 0 0 0 0 0 -4.2285 1.0936 5.0360 C 0 0 0 0 0 0 -4.4443 0.3806 6.2318 C 0 0 0 0 0 0 -3.4601 0.3814 7.2508 C 0 0 0 0 0 0 -2.2718 1.1099 7.0467 C 0 0 0 0 0 0 -2.0597 1.8202 5.8491 C 0 0 0 0 0 0 -3.5825 -0.2874 8.4476 O 0 0 0 0 0 0 -4.7604 -1.0479 8.6750 C 0 0 0 0 0 0 -3.9987 1.1910 1.7222 C 0 0 0 0 0 0 -3.8278 -0.1576 1.7386 C 0 0 0 0 0 0 -2.6283 -0.7754 2.3036 C 0 0 0 0 0 0 -1.5875 -0.1805 2.7880 N 0 0 0 0 0 0 -2.6754 -2.1574 2.2721 N 0 0 0 0 0 0 -1.6257 -2.8926 2.7900 N 0 0 0 0 0 0 -0.8310 -2.3672 3.1353 H 0 0 0 0 0 0 -1.7293 -4.2596 2.7158 C 0 0 0 0 0 0 -0.8221 -5.1462 3.1450 C 0 0 0 0 0 0 0.4852 -5.3742 3.7821 C 0 0 0 0 0 0 -0.4418 -6.5589 3.3066 C 0 0 0 0 0 0 -3.2675 -4.6738 1.9534 S 0 0 0 0 0 0 -3.7025 -2.9179 1.7511 C 0 0 0 0 0 0 -4.7704 -2.4084 1.2206 N 0 0 0 0 0 0 -4.9073 -1.0119 1.1634 C 0 0 0 0 0 0 -5.9179 -0.5286 0.6530 O 0 0 0 0 0 0 -4.2887 5.8290 -1.5580 H 0 0 0 0 0 0 -3.3599 7.1684 -0.8867 H 0 0 0 0 0 0 -3.2901 6.8253 -2.6143 H 0 0 0 0 0 0 -2.1423 4.6454 -2.1569 H 0 0 0 0 0 0 -1.2182 5.9724 -1.4881 H 0 0 0 0 0 0 -4.9882 1.0907 4.2703 H 0 0 0 0 0 0 -5.3733 -0.1570 6.3411 H 0 0 0 0 0 0 -1.5132 1.1214 7.8153 H 0 0 0 0 0 0 -1.1419 2.3693 5.7010 H 0 0 0 0 0 0 -5.6500 -0.4166 8.6693 H 0 0 0 0 0 0 -4.8734 -1.8399 7.9334 H 0 0 0 0 0 0 -4.6992 -1.5211 9.6549 H 0 0 0 0 0 0 -4.9034 1.5696 1.2667 H 0 0 0 0 0 0 -1.7245 0.8297 2.7122 H 0 0 0 0 0 0 1.3999 -5.2099 3.2160 H 0 0 0 0 0 0 0.5956 -5.2386 4.8561 H 0 0 0 0 0 0 -0.9096 -7.1595 4.0840 H 0 0 0 0 0 0 -0.1055 -7.1305 2.4440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 1 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 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 33 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 31 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 M END > ZINC04467497 > 38.017 > 3.84781e-05 > 1 $$$$ ZINC04467656 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -12.1476 -2.4285 -1.6100 C 0 0 0 0 0 0 -10.7504 -1.8719 -1.4314 C 0 0 0 0 0 0 -9.9822 -1.5134 -2.5574 C 0 0 0 0 0 0 -8.6830 -0.9960 -2.3927 C 0 0 0 0 0 0 -8.1456 -0.8171 -1.0976 C 0 0 0 0 0 0 -8.9081 -1.2010 0.0248 C 0 0 0 0 0 0 -10.2074 -1.7190 -0.1396 C 0 0 0 0 0 0 -6.8243 -0.3467 -0.8761 N 0 0 0 0 0 0 -6.1699 0.7089 -1.4292 C 0 0 0 0 0 0 -6.7294 1.8179 -2.5335 S 0 0 0 0 0 0 -4.9153 0.8328 -0.9367 N 0 0 0 0 0 0 -4.3410 0.0520 0.0210 N 0 0 0 0 0 0 -3.1834 0.3841 0.4822 C 0 0 0 0 0 0 -2.4596 1.6337 0.1802 C 0 0 0 0 0 0 -2.9923 2.8930 0.0567 C 0 0 0 0 0 0 -1.9516 3.7696 -0.2114 N 0 0 0 0 0 0 -2.0810 4.7634 -0.3435 H 0 0 0 0 0 0 -0.7383 3.1062 -0.2398 C 0 0 0 0 0 0 -1.0362 1.7325 0.0188 C 0 0 0 0 0 0 0.0491 0.8264 0.0492 C 0 0 0 0 0 0 1.3659 1.2709 -0.1813 C 0 0 0 0 0 0 1.6385 2.6319 -0.4230 C 0 0 0 0 0 0 0.5760 3.5579 -0.4571 C 0 0 0 0 0 0 2.7051 0.0809 -0.1501 S 0 0 0 0 0 0 3.9573 0.7979 0.1299 O 0 0 0 0 0 0 2.2840 -1.0582 0.6788 O 0 0 0 0 0 0 2.7706 -0.4670 -1.7941 N 0 0 0 0 0 0 1.7716 -1.4368 -2.2870 C 0 0 0 0 0 0 0.7025 -0.7578 -3.1632 C 0 0 0 0 0 0 1.3434 0.0570 -4.2924 C 0 0 0 0 0 0 2.3193 1.0794 -3.6990 C 0 0 0 0 0 0 3.3850 0.3919 -2.8260 C 0 0 0 0 0 0 -12.1101 -3.5129 -1.7153 H 0 0 0 0 0 0 -12.7763 -2.1871 -0.7525 H 0 0 0 0 0 0 -12.6205 -2.0124 -2.5001 H 0 0 0 0 0 0 -10.3822 -1.6350 -3.5536 H 0 0 0 0 0 0 -8.1041 -0.7403 -3.2680 H 0 0 0 0 0 0 -8.5055 -1.0908 1.0210 H 0 0 0 0 0 0 -10.7837 -1.9986 0.7303 H 0 0 0 0 0 0 -6.3108 -0.7977 -0.1332 H 0 0 0 0 0 0 -4.3387 1.5843 -1.2919 H 0 0 0 0 0 0 -2.6854 -0.3183 1.1520 H 0 0 0 0 0 0 -4.0157 3.2371 0.1487 H 0 0 0 0 0 0 -0.1163 -0.2229 0.2424 H 0 0 0 0 0 0 2.6601 2.9496 -0.5821 H 0 0 0 0 0 0 0.7754 4.6027 -0.6428 H 0 0 0 0 0 0 2.2917 -2.2011 -2.8653 H 0 0 0 0 0 0 1.3047 -1.9570 -1.4498 H 0 0 0 0 0 0 0.0767 -0.1063 -2.5540 H 0 0 0 0 0 0 0.0360 -1.5126 -3.5820 H 0 0 0 0 0 0 0.5742 0.5635 -4.8760 H 0 0 0 0 0 0 1.8721 -0.6078 -4.9767 H 0 0 0 0 0 0 1.7682 1.8114 -3.1086 H 0 0 0 0 0 0 2.8042 1.6387 -4.4999 H 0 0 0 0 0 0 4.0340 1.1350 -2.3611 H 0 0 0 0 0 0 4.0313 -0.2272 -3.4491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04467656 > 3.79335 > 5.59563e-05 > 1 $$$$ ZINC04467783 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.4051 6.7381 -2.4385 C 0 0 0 0 0 0 -5.4812 7.2340 -1.3468 C 0 0 0 0 0 0 -4.2546 6.5932 -1.0950 C 0 0 0 0 0 0 -3.4376 7.0979 -0.0717 C 0 0 0 0 0 0 -2.1999 6.3666 0.1653 C 0 0 0 0 0 0 -1.9161 5.2079 -0.4667 C 0 0 0 0 0 0 -2.9442 4.5837 -1.4000 C 0 0 0 0 0 0 -3.0441 3.4005 -1.8777 N 0 0 0 0 0 0 -2.3353 2.2830 -1.4321 C 0 0 0 0 0 0 -2.4168 1.8385 -0.0923 C 0 0 0 0 0 0 -1.6935 0.7053 0.3243 C 0 0 0 0 0 0 -0.9046 -0.0050 -0.6008 C 0 0 0 0 0 0 -0.8431 0.4055 -1.9486 C 0 0 0 0 0 0 -1.5706 1.5442 -2.3588 C 0 0 0 0 0 0 -0.0040 -0.3900 -2.9379 C 0 0 0 0 0 0 0.0919 0.2234 -4.1182 F 0 0 0 0 0 0 1.2252 -0.5656 -2.4532 F 0 0 0 0 0 0 -0.5616 -1.5855 -3.1258 F 0 0 0 0 0 0 -3.8660 5.5100 -1.8510 O 0 0 0 0 0 0 -0.6685 4.5707 -0.0494 C 0 0 0 0 0 0 -0.2742 4.5473 1.1173 O 0 0 0 0 0 0 0.0527 4.1174 -1.0894 N 0 0 0 0 0 0 1.2546 3.3633 -1.1276 C 0 0 0 0 0 0 1.9518 2.9042 0.0158 C 0 0 0 0 0 0 3.1240 2.1407 -0.1314 C 0 0 0 0 0 0 3.6048 1.8299 -1.4154 C 0 0 0 0 0 0 2.9142 2.2814 -2.5554 C 0 0 0 0 0 0 1.7321 3.0507 -2.4205 C 0 0 0 0 0 0 0.9901 3.5167 -3.4886 O 0 0 0 0 0 0 1.4765 3.2718 -4.8007 C 0 0 0 0 0 0 -3.8635 8.2199 0.6747 C 0 0 0 0 0 0 -5.1124 8.7858 0.3316 C 0 0 0 0 0 0 -5.9029 8.3071 -0.6527 N 0 0 0 0 0 0 -3.0097 8.7823 1.8063 C 0 0 0 0 0 0 -3.5668 9.9012 2.4644 O 0 0 0 0 0 0 -6.6582 5.6916 -2.2692 H 0 0 0 0 0 0 -7.3307 7.3137 -2.4690 H 0 0 0 0 0 0 -5.9166 6.8217 -3.4089 H 0 0 0 0 0 0 -1.4961 6.7881 0.8684 H 0 0 0 0 0 0 -3.0248 2.3705 0.6260 H 0 0 0 0 0 0 -1.7456 0.3804 1.3533 H 0 0 0 0 0 0 -0.3481 -0.8755 -0.2853 H 0 0 0 0 0 0 -1.5293 1.8613 -3.3904 H 0 0 0 0 0 0 -0.3436 4.2631 -2.0068 H 0 0 0 0 0 0 1.6083 3.1148 1.0165 H 0 0 0 0 0 0 3.6514 1.7903 0.7440 H 0 0 0 0 0 0 4.5020 1.2384 -1.5274 H 0 0 0 0 0 0 3.3086 2.0136 -3.5233 H 0 0 0 0 0 0 2.4565 3.7260 -4.9527 H 0 0 0 0 0 0 1.5375 2.2045 -5.0152 H 0 0 0 0 0 0 0.7928 3.7128 -5.5259 H 0 0 0 0 0 0 -5.5043 9.6442 0.8567 H 0 0 0 0 0 0 -2.8397 7.9976 2.5450 H 0 0 0 0 0 0 -2.0360 9.0697 1.4069 H 0 0 0 0 0 0 -2.9819 10.1763 3.1561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 33 2 0 0 0 2 3 1 0 0 0 3 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 M END > ZINC04467783 > 7.34442 > 7.38926e-05 > 1 $$$$ ZINC04467784 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.6317 8.2049 -0.1096 C 0 0 0 0 0 0 0.6366 6.6985 0.0392 C 0 0 0 0 0 0 1.8074 6.0179 0.4222 C 0 0 0 0 0 0 1.7556 4.6212 0.5477 C 0 0 0 0 0 0 3.0087 3.9705 0.9006 C 0 0 0 0 0 0 4.1728 4.6477 0.9876 C 0 0 0 0 0 0 4.2170 6.1272 0.6338 C 0 0 0 0 0 0 5.1976 6.9036 0.3750 N 0 0 0 0 0 0 6.5083 6.4879 0.1302 C 0 0 0 0 0 0 6.8168 5.7713 -1.0475 C 0 0 0 0 0 0 8.1389 5.3722 -1.3126 C 0 0 0 0 0 0 9.1642 5.7039 -0.4097 C 0 0 0 0 0 0 8.8687 6.4364 0.7554 C 0 0 0 0 0 0 7.5386 6.8389 1.0367 C 0 0 0 0 0 0 7.1743 7.5172 2.1824 O 0 0 0 0 0 0 8.2052 8.0522 2.9985 C 0 0 0 0 0 0 2.9658 6.7153 0.6812 O 0 0 0 0 0 0 5.3400 3.8196 1.2813 C 0 0 0 0 0 0 5.5287 2.7032 0.7949 O 0 0 0 0 0 0 6.1211 4.3447 2.2440 N 0 0 0 0 0 0 7.3606 3.8720 2.7543 C 0 0 0 0 0 0 7.7922 4.4011 3.9894 C 0 0 0 0 0 0 9.0300 4.0142 4.5381 C 0 0 0 0 0 0 9.8526 3.1026 3.8510 C 0 0 0 0 0 0 9.4379 2.5787 2.6114 C 0 0 0 0 0 0 8.1989 2.9626 2.0632 C 0 0 0 0 0 0 10.2333 1.7124 1.9397 F 0 0 0 0 0 0 11.0443 2.7388 4.3813 F 0 0 0 0 0 0 0.5423 3.9466 0.2866 C 0 0 0 0 0 0 -0.5697 4.7294 -0.0862 C 0 0 0 0 0 0 -0.5288 6.0712 -0.2139 N 0 0 0 0 0 0 0.4128 2.4348 0.3660 C 0 0 0 0 0 0 0.5882 1.9417 1.6780 O 0 0 0 0 0 0 1.3888 8.5129 -0.8306 H 0 0 0 0 0 0 -0.3371 8.5690 -0.4527 H 0 0 0 0 0 0 0.8566 8.6757 0.8471 H 0 0 0 0 0 0 2.9745 2.9105 1.1091 H 0 0 0 0 0 0 6.0373 5.5230 -1.7531 H 0 0 0 0 0 0 8.3653 4.8152 -2.2102 H 0 0 0 0 0 0 10.1802 5.3962 -0.6107 H 0 0 0 0 0 0 9.6816 6.6642 1.4267 H 0 0 0 0 0 0 8.7940 7.2621 3.4659 H 0 0 0 0 0 0 8.8661 8.7078 2.4294 H 0 0 0 0 0 0 7.7597 8.6460 3.7964 H 0 0 0 0 0 0 5.8159 5.2361 2.6071 H 0 0 0 0 0 0 7.1774 5.1094 4.5261 H 0 0 0 0 0 0 9.3542 4.4173 5.4859 H 0 0 0 0 0 0 7.9233 2.5592 1.1007 H 0 0 0 0 0 0 -1.5215 4.2663 -0.3016 H 0 0 0 0 0 0 1.1500 1.9765 -0.2951 H 0 0 0 0 0 0 -0.5679 2.1240 0.0024 H 0 0 0 0 0 0 0.4771 1.0015 1.6721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 31 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC04467784 > 10.9055 > 0.000114376 > 1 $$$$ ZINC04467795 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.7947 6.9554 1.7730 C 0 0 0 0 0 0 7.7186 7.8171 1.1477 C 0 0 0 0 0 0 6.3746 7.4024 1.1463 C 0 0 0 0 0 0 5.4193 8.2427 0.5547 C 0 0 0 0 0 0 4.0520 7.7398 0.5527 C 0 0 0 0 0 0 3.7411 6.4982 0.9810 C 0 0 0 0 0 0 4.8460 5.5433 1.4067 C 0 0 0 0 0 0 4.8488 4.2762 1.5700 N 0 0 0 0 0 0 3.8235 3.4106 1.1796 C 0 0 0 0 0 0 3.5631 3.1839 -0.1906 C 0 0 0 0 0 0 2.5469 2.2952 -0.5840 C 0 0 0 0 0 0 1.7983 1.6117 0.3895 C 0 0 0 0 0 0 2.0656 1.8145 1.7565 C 0 0 0 0 0 0 3.0824 2.7138 2.1653 C 0 0 0 0 0 0 3.3695 2.9894 3.4859 O 0 0 0 0 0 0 2.7523 2.1970 4.4891 C 0 0 0 0 0 0 2.2176 2.0438 -2.2576 Cl 0 0 0 0 0 0 6.0148 6.2080 1.7293 O 0 0 0 0 0 0 2.3357 6.1339 0.8278 C 0 0 0 0 0 0 1.6613 6.4116 -0.1647 O 0 0 0 0 0 0 1.8173 5.5785 1.9366 N 0 0 0 0 0 0 0.5157 5.0513 2.1538 C 0 0 0 0 0 0 -0.3337 4.6186 1.1060 C 0 0 0 0 0 0 -1.5947 4.0633 1.3965 C 0 0 0 0 0 0 -2.0165 3.9277 2.7323 C 0 0 0 0 0 0 -1.1722 4.3445 3.7787 C 0 0 0 0 0 0 0.0897 4.8998 3.4928 C 0 0 0 0 0 0 1.1087 5.3921 4.8001 Cl 0 0 0 0 0 0 5.8259 9.4671 -0.0225 C 0 0 0 0 0 0 7.2021 9.7834 0.0398 C 0 0 0 0 0 0 8.1266 8.9812 0.6093 N 0 0 0 0 0 0 4.8175 10.3949 -0.6919 C 0 0 0 0 0 0 5.3685 11.5871 -1.2122 O 0 0 0 0 0 0 8.8039 5.9702 1.3070 H 0 0 0 0 0 0 9.7825 7.4010 1.6521 H 0 0 0 0 0 0 8.6021 6.8305 2.8383 H 0 0 0 0 0 0 3.2754 8.4012 0.1967 H 0 0 0 0 0 0 4.1399 3.6945 -0.9477 H 0 0 0 0 0 0 1.0175 0.9305 0.0854 H 0 0 0 0 0 0 1.4656 1.2759 2.4728 H 0 0 0 0 0 0 1.6717 2.3436 4.5054 H 0 0 0 0 0 0 2.9723 1.1373 4.3527 H 0 0 0 0 0 0 3.1373 2.4915 5.4653 H 0 0 0 0 0 0 2.4362 5.5012 2.7324 H 0 0 0 0 0 0 -0.0315 4.6902 0.0715 H 0 0 0 0 0 0 -2.2366 3.7385 0.5898 H 0 0 0 0 0 0 -2.9849 3.5025 2.9541 H 0 0 0 0 0 0 -1.4913 4.2386 4.8051 H 0 0 0 0 0 0 7.5880 10.7003 -0.3800 H 0 0 0 0 0 0 4.3281 9.8572 -1.5054 H 0 0 0 0 0 0 4.0462 10.6625 0.0317 H 0 0 0 0 0 0 4.6810 12.0928 -1.6217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 31 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC04467795 > 4.70477 > 6.70468e-05 > 1 $$$$ ZINC04467798 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.0599 3.2102 0.2750 C 0 0 0 0 0 0 -0.9516 2.2056 0.5074 C 0 0 0 0 0 0 0.3524 2.6328 0.8206 C 0 0 0 0 0 0 1.3410 1.6587 1.0277 C 0 0 0 0 0 0 2.6791 2.1630 1.2995 C 0 0 0 0 0 0 2.9806 3.4773 1.2392 C 0 0 0 0 0 0 1.9195 4.4773 0.7994 C 0 0 0 0 0 0 2.0118 5.6935 0.4130 N 0 0 0 0 0 0 3.1916 6.3421 0.0455 C 0 0 0 0 0 0 3.5368 7.5469 0.6928 C 0 0 0 0 0 0 4.7176 8.2307 0.3441 C 0 0 0 0 0 0 5.5517 7.7243 -0.6707 C 0 0 0 0 0 0 5.1953 6.5418 -1.3466 C 0 0 0 0 0 0 4.0137 5.8591 -0.9991 C 0 0 0 0 0 0 0.6383 3.9746 0.9356 O 0 0 0 0 0 0 4.3896 3.7929 1.4709 C 0 0 0 0 0 0 5.3221 3.0984 1.0624 O 0 0 0 0 0 0 4.5622 4.8525 2.2839 N 0 0 0 0 0 0 5.7639 5.5100 2.6609 C 0 0 0 0 0 0 6.9754 5.4018 1.9350 C 0 0 0 0 0 0 8.1162 6.1176 2.3463 C 0 0 0 0 0 0 8.0568 6.9511 3.4774 C 0 0 0 0 0 0 6.8546 7.0721 4.1975 C 0 0 0 0 0 0 5.7117 6.3582 3.7880 C 0 0 0 0 0 0 9.6913 7.9815 4.0615 Br 0 0 0 0 0 0 1.0014 0.2922 0.9164 C 0 0 0 0 0 0 -0.3370 -0.0219 0.6029 C 0 0 0 0 0 0 -1.2927 0.9068 0.3967 N 0 0 0 0 0 0 2.0200 -0.8215 1.0928 C 0 0 0 0 0 0 2.5285 -0.8899 2.4089 O 0 0 0 0 0 0 -2.2351 3.7897 1.1811 H 0 0 0 0 0 0 -1.7820 3.8970 -0.5243 H 0 0 0 0 0 0 -2.9921 2.7184 -0.0041 H 0 0 0 0 0 0 3.4344 1.4390 1.5710 H 0 0 0 0 0 0 2.8982 7.9475 1.4666 H 0 0 0 0 0 0 4.9822 9.1454 0.8541 H 0 0 0 0 0 0 6.4584 8.2480 -0.9374 H 0 0 0 0 0 0 5.8268 6.1582 -2.1345 H 0 0 0 0 0 0 3.7491 4.9573 -1.5324 H 0 0 0 0 0 0 3.7130 5.2730 2.6265 H 0 0 0 0 0 0 7.0485 4.7895 1.0486 H 0 0 0 0 0 0 9.0375 6.0326 1.7896 H 0 0 0 0 0 0 6.8124 7.7169 5.0627 H 0 0 0 0 0 0 4.7963 6.4684 4.3506 H 0 0 0 0 0 0 -0.6520 -1.0501 0.5013 H 0 0 0 0 0 0 1.5703 -1.7829 0.8400 H 0 0 0 0 0 0 2.8434 -0.6687 0.3935 H 0 0 0 0 0 0 3.1389 -1.6113 2.4673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 2 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04467798 > 6.0301 > 9.45416e-05 > 1 $$$$ ZINC04467800 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.8879 2.3977 0.2493 C 0 0 0 0 0 0 -0.6044 1.5983 0.1776 C 0 0 0 0 0 0 0.6227 2.1721 0.5601 C 0 0 0 0 0 0 1.7813 1.3851 0.4748 C 0 0 0 0 0 0 3.0250 2.0478 0.8379 C 0 0 0 0 0 0 3.0828 3.3643 1.1290 C 0 0 0 0 0 0 1.8305 4.2240 1.0072 C 0 0 0 0 0 0 1.6738 5.4942 0.9738 N 0 0 0 0 0 0 2.6900 6.4351 0.8067 C 0 0 0 0 0 0 2.8599 7.4353 1.7846 C 0 0 0 0 0 0 3.8887 8.3890 1.6616 C 0 0 0 0 0 0 4.7544 8.3680 0.5406 C 0 0 0 0 0 0 4.5433 7.4007 -0.4613 C 0 0 0 0 0 0 3.5153 6.4469 -0.3394 C 0 0 0 0 0 0 5.8032 9.2411 0.3553 O 0 0 0 0 0 0 6.1326 10.1241 1.4177 C 0 0 0 0 0 0 0.6720 3.4685 1.0209 O 0 0 0 0 0 0 4.4280 3.8715 1.3945 C 0 0 0 0 0 0 5.4289 3.5146 0.7707 O 0 0 0 0 0 0 4.4825 4.6716 2.4761 N 0 0 0 0 0 0 5.5565 5.4761 2.9439 C 0 0 0 0 0 0 6.6668 5.8402 2.1430 C 0 0 0 0 0 0 7.6563 6.7039 2.6498 C 0 0 0 0 0 0 7.5463 7.2135 3.9556 C 0 0 0 0 0 0 6.4483 6.8554 4.7586 C 0 0 0 0 0 0 5.4556 5.9936 4.2534 C 0 0 0 0 0 0 8.9491 8.4767 4.6693 Br 0 0 0 0 0 0 1.6825 0.0540 0.0125 C 0 0 0 0 0 0 0.4015 -0.4189 -0.3393 C 0 0 0 0 0 0 -0.7167 0.3310 -0.2661 N 0 0 0 0 0 0 2.8929 -0.8518 -0.1400 C 0 0 0 0 0 0 3.5044 -1.1553 1.0967 O 0 0 0 0 0 0 -2.0943 2.6817 1.2809 H 0 0 0 0 0 0 -1.7978 3.3060 -0.3464 H 0 0 0 0 0 0 -2.7362 1.8246 -0.1257 H 0 0 0 0 0 0 3.9163 1.4377 0.8796 H 0 0 0 0 0 0 2.2084 7.4646 2.6456 H 0 0 0 0 0 0 3.9959 9.1237 2.4439 H 0 0 0 0 0 0 5.1861 7.3852 -1.3289 H 0 0 0 0 0 0 3.3795 5.7145 -1.1218 H 0 0 0 0 0 0 5.3311 10.8405 1.6017 H 0 0 0 0 0 0 6.3502 9.5802 2.3381 H 0 0 0 0 0 0 7.0254 10.6897 1.1517 H 0 0 0 0 0 0 3.6119 4.7829 2.9707 H 0 0 0 0 0 0 6.7669 5.4948 1.1248 H 0 0 0 0 0 0 8.4933 6.9883 2.0297 H 0 0 0 0 0 0 6.3667 7.2517 5.7598 H 0 0 0 0 0 0 4.6132 5.7408 4.8804 H 0 0 0 0 0 0 0.2675 -1.4272 -0.7029 H 0 0 0 0 0 0 2.6030 -1.7846 -0.6263 H 0 0 0 0 0 0 3.6204 -0.3712 -0.7959 H 0 0 0 0 0 0 4.2354 -1.7377 0.9450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 30 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC04467800 > 3.15519 > 9.87502e-05 > 1 $$$$ ZINC04469936 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5489 2.7224 -7.2944 C 0 0 0 0 0 0 -2.3758 2.2436 -6.4645 C 0 0 0 0 0 0 -2.1626 0.8655 -6.2655 C 0 0 0 0 0 0 -1.0726 0.4228 -5.4919 C 0 0 0 0 0 0 -0.1786 1.3486 -4.9122 C 0 0 0 0 0 0 -0.4051 2.7330 -5.1053 C 0 0 0 0 0 0 -1.4956 3.1749 -5.8790 C 0 0 0 0 0 0 0.8869 0.8199 -4.1322 N 0 0 0 0 0 0 2.0166 1.4127 -3.7101 C 0 0 0 0 0 0 2.3356 2.5746 -3.9564 O 0 0 0 0 0 0 2.9459 0.5297 -2.8801 C 0 0 0 0 0 0 4.2849 1.2169 -2.5415 C 0 0 0 0 0 0 5.2196 0.3308 -1.7230 C 0 0 0 0 0 0 4.8946 -0.8175 -1.4248 O 0 0 0 0 0 0 6.3833 0.8849 -1.3580 N 0 0 0 0 0 0 7.3445 0.2339 -0.6583 N 0 0 0 0 0 0 8.3902 0.8526 -0.2228 C 0 0 0 0 0 0 8.6942 2.2899 -0.1834 C 0 0 0 0 0 0 7.7804 3.2846 -0.2354 C 0 0 0 0 0 0 8.0870 4.6122 -0.0744 O 0 0 0 0 0 0 9.3703 4.9692 0.2700 C 0 0 0 0 0 0 9.6495 6.3329 0.4898 C 0 0 0 0 0 0 10.9486 6.7446 0.8450 C 0 0 0 0 0 0 11.9756 5.7928 0.9820 C 0 0 0 0 0 0 11.7059 4.4295 0.7645 C 0 0 0 0 0 0 10.4041 4.0113 0.4084 C 0 0 0 0 0 0 10.1089 2.5770 0.1747 C 0 0 0 0 0 0 10.9949 1.7229 0.2614 O 0 0 0 0 0 0 13.8369 6.3846 1.4909 Br 0 0 0 0 0 0 -4.4196 2.8819 -6.6580 H 0 0 0 0 0 0 -3.3128 3.6615 -7.7957 H 0 0 0 0 0 0 -3.8106 1.9906 -8.0591 H 0 0 0 0 0 0 -2.8341 0.1419 -6.7046 H 0 0 0 0 0 0 -0.9291 -0.6388 -5.3543 H 0 0 0 0 0 0 0.2388 3.4786 -4.6643 H 0 0 0 0 0 0 -1.6519 4.2350 -6.0167 H 0 0 0 0 0 0 0.8029 -0.1547 -3.8926 H 0 0 0 0 0 0 2.4295 0.2515 -1.9603 H 0 0 0 0 0 0 3.1351 -0.3931 -3.4306 H 0 0 0 0 0 0 4.7965 1.5032 -3.4615 H 0 0 0 0 0 0 4.0979 2.1344 -1.9817 H 0 0 0 0 0 0 6.6021 1.8289 -1.6378 H 0 0 0 0 0 0 9.1920 0.2143 0.1511 H 0 0 0 0 0 0 6.7172 3.1582 -0.3639 H 0 0 0 0 0 0 8.8625 7.0656 0.3853 H 0 0 0 0 0 0 11.1611 7.7901 1.0131 H 0 0 0 0 0 0 12.5037 3.7083 0.8724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC04469936 > -16.8012 > 9.07963e-05 > 1 $$$$ ZINC04520961 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -8.2879 -2.2561 -4.5581 C 0 0 0 0 0 0 -9.3783 -1.3712 -4.4827 C 0 0 0 0 0 0 -9.2303 -0.1328 -3.8294 C 0 0 0 0 0 0 -8.0021 0.2383 -3.2452 C 0 0 0 0 0 0 -6.8919 -0.6636 -3.3192 C 0 0 0 0 0 0 -7.0555 -1.8988 -3.9785 C 0 0 0 0 0 0 -5.6966 -0.3506 -2.7638 N 0 0 0 0 0 0 -5.6013 0.8383 -2.1322 C 0 0 0 0 0 0 -6.6930 1.7393 -2.0833 C 0 0 0 0 0 0 -7.8919 1.4393 -2.6283 N 0 0 0 0 0 0 -6.5362 2.9395 -1.5139 N 0 0 0 0 0 0 -7.4315 3.5692 -0.2002 S 0 0 0 0 0 0 -7.2592 2.5798 0.8739 O 0 0 0 0 0 0 -6.9554 4.9483 -0.0265 O 0 0 0 0 0 0 -9.1374 3.5586 -0.7646 C 0 0 0 0 0 0 -10.0244 2.6589 -0.1392 C 0 0 0 0 0 0 -11.3640 2.5854 -0.5586 C 0 0 0 0 0 0 -11.8227 3.4129 -1.6006 C 0 0 0 0 0 0 -10.9374 4.3104 -2.2290 C 0 0 0 0 0 0 -9.5898 4.3878 -1.8210 C 0 0 0 0 0 0 -8.5490 5.4846 -2.6584 Cl 0 0 0 0 0 0 -12.4457 1.4781 0.1993 Cl 0 0 0 0 0 0 -4.4326 1.1458 -1.5424 N 0 0 0 0 0 0 -3.2762 0.2769 -1.4280 C 0 0 0 0 0 0 -2.1418 1.0359 -0.7343 C 0 0 2 0 0 0 -1.7965 1.8633 -1.3579 H 0 0 0 0 0 0 -0.9598 0.1686 -0.3095 C 0 0 0 0 0 0 -0.4270 0.8661 0.9365 C 0 0 0 0 0 0 -1.4723 1.9402 1.2492 C 0 0 0 0 0 0 -2.6140 1.5574 0.4980 O 0 0 0 0 0 0 -8.3953 -3.2092 -5.0588 H 0 0 0 0 0 0 -10.3277 -1.6416 -4.9259 H 0 0 0 0 0 0 -10.0660 0.5479 -3.7728 H 0 0 0 0 0 0 -6.2167 -2.5764 -4.0319 H 0 0 0 0 0 0 -5.5628 3.1830 -1.4381 H 0 0 0 0 0 0 -9.6726 2.0192 0.6566 H 0 0 0 0 0 0 -12.8533 3.3550 -1.9201 H 0 0 0 0 0 0 -11.2888 4.9392 -3.0340 H 0 0 0 0 0 0 -4.4857 1.7814 -0.7551 H 0 0 0 0 0 0 -2.9620 -0.0660 -2.4149 H 0 0 0 0 0 0 -3.5557 -0.6053 -0.8500 H 0 0 0 0 0 0 -0.2126 0.0744 -1.0979 H 0 0 0 0 0 0 -1.2991 -0.8344 -0.0475 H 0 0 0 0 0 0 -0.3378 0.1569 1.7602 H 0 0 0 0 0 0 0.5542 1.3121 0.7708 H 0 0 0 0 0 0 -1.7006 2.0096 2.3133 H 0 0 0 0 0 0 -1.1315 2.9198 0.9101 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04520961 > 25_S_30_24_27_26 > -12.7608 > 0.000105549 > 1 > 25_S_30_24_27_26 $$$$ ZINC04529234 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2183 -4.9914 1.3260 C 0 0 0 0 0 0 -0.5680 -4.7707 0.0190 C 0 0 1 0 0 0 0.0830 -5.0381 -0.8151 H 0 0 0 0 0 0 -1.7871 -5.7145 -0.0387 C 0 0 0 0 0 0 -2.6951 -5.3918 -1.2303 C 0 0 0 0 0 0 -3.2369 -3.9583 -1.1324 C 0 0 0 0 0 0 -2.1676 -2.9643 -0.7173 C 0 0 0 0 0 0 -0.9644 -3.3091 -0.2110 C 0 0 0 0 0 0 0.0061 -2.3903 0.1581 N 0 0 0 0 0 0 -0.1647 -1.0118 0.0804 N 0 0 0 0 0 0 0.7557 -0.1832 0.5864 C 0 0 0 0 0 0 1.7964 -0.5895 1.1037 O 0 0 0 0 0 0 0.4867 1.2847 0.4126 C 0 0 0 0 0 0 -0.8303 1.7990 0.4476 C 0 0 0 0 0 0 -1.0604 3.1806 0.2976 C 0 0 0 0 0 0 0.0208 4.0700 0.1159 C 0 0 0 0 0 0 1.3361 3.5626 0.1112 C 0 0 0 0 0 0 1.5663 2.1810 0.2592 C 0 0 0 0 0 0 -0.1689 5.3920 -0.0376 N 0 0 0 0 0 0 -1.5043 6.2320 -0.7306 S 0 0 0 0 0 0 -2.6367 6.0264 0.1838 O 0 0 0 0 0 0 -0.9844 7.5733 -1.0286 O 0 0 0 0 0 0 -1.7943 5.3587 -2.2687 C 0 0 0 0 0 0 -0.8939 5.5279 -3.3387 C 0 0 0 0 0 0 -1.1040 4.8266 -4.5439 C 0 0 0 0 0 0 -2.2105 3.9630 -4.6726 C 0 0 0 0 0 0 -3.1109 3.8000 -3.6006 C 0 0 0 0 0 0 -2.9042 4.4992 -2.3937 C 0 0 0 0 0 0 -2.5056 2.9544 -6.3953 Br 0 0 0 0 0 0 -0.3479 -4.6429 2.1906 H 0 0 0 0 0 0 0.4315 -6.0499 1.4774 H 0 0 0 0 0 0 1.1785 -4.4757 1.3219 H 0 0 0 0 0 0 -1.4530 -6.7511 -0.0974 H 0 0 0 0 0 0 -2.3655 -5.6299 0.8827 H 0 0 0 0 0 0 -2.1288 -5.5081 -2.1556 H 0 0 0 0 0 0 -3.5218 -6.1012 -1.2835 H 0 0 0 0 0 0 -3.6597 -3.6554 -2.0908 H 0 0 0 0 0 0 -4.0435 -3.9100 -0.4001 H 0 0 0 0 0 0 -2.4386 -1.9283 -0.8461 H 0 0 0 0 0 0 0.8773 -2.6951 0.5811 H 0 0 0 0 0 0 -0.9873 -0.6859 -0.4001 H 0 0 0 0 0 0 -1.6749 1.1452 0.6095 H 0 0 0 0 0 0 -2.0747 3.5487 0.3475 H 0 0 0 0 0 0 2.1822 4.2237 -0.0094 H 0 0 0 0 0 0 2.5802 1.8043 0.2566 H 0 0 0 0 0 0 0.6423 5.9789 0.0671 H 0 0 0 0 0 0 -0.0504 6.1936 -3.2257 H 0 0 0 0 0 0 -0.4196 4.9482 -5.3710 H 0 0 0 0 0 0 -3.9586 3.1391 -3.7083 H 0 0 0 0 0 0 -3.5884 4.3826 -1.5657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04529234 > 2_S_8_4_1_3 > -13.0384 > 0.000112113 > 1 > 2_S_8_4_1_3 $$$$ ZINC04529238 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.5583 0.7155 -0.2426 C 0 0 0 0 0 0 -0.3701 1.4471 0.7418 C 0 0 1 0 0 0 -0.2602 2.5153 0.5452 H 0 0 0 0 0 0 -1.8503 1.0850 0.4950 C 0 0 0 0 0 0 -2.7871 1.8362 1.4550 C 0 0 0 0 0 0 -2.3987 1.5934 2.9214 C 0 0 0 0 0 0 -0.9263 1.9617 3.1726 C 0 0 0 0 0 0 0.0294 1.2149 2.2193 C 0 0 1 0 0 0 1.0364 1.6135 2.3648 H 0 0 0 0 0 0 0.0482 -0.2123 2.5245 N 0 0 0 0 0 0 0.8369 -0.8068 3.4266 C 0 0 0 0 0 0 1.6762 -0.2078 4.0952 O 0 0 0 0 0 0 0.6877 -2.2956 3.5261 C 0 0 0 0 0 0 -0.5714 -2.9177 3.3602 C 0 0 0 0 0 0 -0.6885 -4.3164 3.4714 C 0 0 0 0 0 0 0.4443 -5.0983 3.7645 C 0 0 0 0 0 0 1.7007 -4.4855 3.9604 C 0 0 0 0 0 0 1.8150 -3.0867 3.8333 C 0 0 0 0 0 0 2.7965 -5.2034 4.2600 N 0 0 0 0 0 0 2.9258 -6.6420 5.1982 S 0 0 0 0 0 0 2.2775 -7.7032 4.4140 O 0 0 0 0 0 0 4.3446 -6.7154 5.5725 O 0 0 0 0 0 0 1.9503 -6.2745 6.6563 C 0 0 0 0 0 0 2.4694 -5.4010 7.6320 C 0 0 0 0 0 0 1.6979 -5.0905 8.7707 C 0 0 0 0 0 0 0.4153 -5.6535 8.9276 C 0 0 0 0 0 0 -0.0989 -6.5287 7.9498 C 0 0 0 0 0 0 0.6693 -6.8416 6.8095 C 0 0 0 0 0 0 -0.6889 -5.2048 10.5561 Br 0 0 0 0 0 0 0.4738 -0.3680 -0.1577 H 0 0 0 0 0 0 1.6014 0.9804 -0.0661 H 0 0 0 0 0 0 0.3238 0.9827 -1.2734 H 0 0 0 0 0 0 -2.1231 1.3229 -0.5340 H 0 0 0 0 0 0 -1.9999 0.0106 0.6065 H 0 0 0 0 0 0 -3.8194 1.5265 1.2869 H 0 0 0 0 0 0 -2.7499 2.9053 1.2397 H 0 0 0 0 0 0 -2.5689 0.5480 3.1815 H 0 0 0 0 0 0 -3.0430 2.1793 3.5779 H 0 0 0 0 0 0 -0.6596 1.7600 4.2113 H 0 0 0 0 0 0 -0.7980 3.0365 3.0365 H 0 0 0 0 0 0 -0.5639 -0.8028 1.9870 H 0 0 0 0 0 0 -1.4551 -2.3303 3.1552 H 0 0 0 0 0 0 -1.6484 -4.7928 3.3334 H 0 0 0 0 0 0 0.3363 -6.1711 3.8300 H 0 0 0 0 0 0 2.7698 -2.6003 3.9794 H 0 0 0 0 0 0 3.6776 -4.7226 4.1812 H 0 0 0 0 0 0 3.4536 -4.9759 7.4982 H 0 0 0 0 0 0 2.0857 -4.4208 9.5245 H 0 0 0 0 0 0 -1.0823 -6.9571 8.0775 H 0 0 0 0 0 0 0.2846 -7.5102 6.0530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04529238 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > -23.7271 > 0.0001039 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 $$$$ ZINC04596586 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.4129 -2.7491 1.0797 C 0 0 0 0 0 0 -3.9344 -2.3911 1.3166 C 0 0 0 0 0 0 -3.1041 -3.6808 1.4706 C 0 0 0 0 0 0 -3.3707 -1.4510 0.2177 C 0 0 1 0 0 0 -3.4482 -1.9597 -0.7463 H 0 0 0 0 0 0 -4.1174 -0.1443 0.0989 C 0 0 0 0 0 0 -3.9062 0.8563 0.9783 N 0 0 0 0 0 0 -3.2460 0.8146 1.7331 H 0 0 0 0 0 0 -4.7428 1.8958 0.6185 C 0 0 0 0 0 0 -4.9778 3.1850 1.1276 C 0 0 0 0 0 0 -5.9296 4.0054 0.4891 C 0 0 0 0 0 0 -6.6331 3.5296 -0.6384 C 0 0 0 0 0 0 -6.3932 2.2298 -1.1349 C 0 0 0 0 0 0 -5.4445 1.3915 -0.5156 C 0 0 0 0 0 0 -5.0549 0.0981 -0.8141 N 0 0 0 0 0 0 -1.9555 -1.1598 0.4452 N 0 0 0 0 0 0 -1.1679 -0.4560 -0.3787 C 0 0 0 0 0 0 -1.5124 -0.1421 -1.5139 O 0 0 0 0 0 0 0.1161 0.0854 0.1930 C 0 0 0 0 0 0 0.5452 1.3505 -0.2717 C 0 0 0 0 0 0 1.7025 1.9560 0.2439 C 0 0 0 0 0 0 2.4837 1.2903 1.2044 C 0 0 0 0 0 0 2.0964 0.0100 1.6435 C 0 0 0 0 0 0 0.9240 -0.5998 1.1475 C 0 0 0 0 0 0 0.5460 -2.1761 1.7540 Cl 0 0 0 0 0 0 2.1683 3.5928 -0.3182 S 0 0 0 0 0 0 3.4815 3.9216 0.2557 O 0 0 0 0 0 0 1.9414 3.6670 -1.7681 O 0 0 0 0 0 0 0.9995 4.6229 0.4478 N 0 0 0 0 0 0 -0.3429 4.8134 -0.1436 C 0 0 0 0 0 0 -1.4452 4.1154 0.6778 C 0 0 0 0 0 0 -1.3584 4.4743 2.1661 C 0 0 0 0 0 0 0.0464 4.1617 2.6952 C 0 0 0 0 0 0 1.1164 4.9154 1.8881 C 0 0 0 0 0 0 -5.5495 -3.2551 0.1230 H 0 0 0 0 0 0 -5.7942 -3.4069 1.8611 H 0 0 0 0 0 0 -6.0465 -1.8613 1.0719 H 0 0 0 0 0 0 -3.8876 -1.8587 2.2675 H 0 0 0 0 0 0 -2.0775 -3.4787 1.7733 H 0 0 0 0 0 0 -3.5332 -4.3366 2.2289 H 0 0 0 0 0 0 -3.0688 -4.2404 0.5349 H 0 0 0 0 0 0 -4.4438 3.5461 1.9920 H 0 0 0 0 0 0 -6.1256 5.0020 0.8621 H 0 0 0 0 0 0 -7.3624 4.1628 -1.1251 H 0 0 0 0 0 0 -6.9283 1.8592 -1.9952 H 0 0 0 0 0 0 -1.5671 -1.4466 1.3284 H 0 0 0 0 0 0 -0.0250 1.8832 -1.0207 H 0 0 0 0 0 0 3.3779 1.7595 1.5893 H 0 0 0 0 0 0 2.7053 -0.5107 2.3688 H 0 0 0 0 0 0 -0.5441 5.8843 -0.1904 H 0 0 0 0 0 0 -0.3576 4.4619 -1.1762 H 0 0 0 0 0 0 -1.3819 3.0355 0.5592 H 0 0 0 0 0 0 -2.4225 4.3974 0.2833 H 0 0 0 0 0 0 -2.1075 3.9223 2.7334 H 0 0 0 0 0 0 -1.5778 5.5341 2.3029 H 0 0 0 0 0 0 0.2330 3.0883 2.6467 H 0 0 0 0 0 0 0.1174 4.4390 3.7477 H 0 0 0 0 0 0 2.1152 4.6607 2.2451 H 0 0 0 0 0 0 1.0074 5.9910 2.0329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 1 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 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC04596586 > 4_S_16_6_2_5 > -34.1502 > 0.000114099 > 1 > 4_S_16_6_2_5 $$$$ ZINC04620037 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.2414 4.6404 -0.5044 C 0 0 0 0 0 0 0.8656 3.2450 -0.2597 N 0 0 0 0 0 0 -0.5036 2.9120 -0.1382 C 0 0 0 0 0 0 -0.8449 1.6239 0.0880 C 0 0 0 0 0 0 0.1543 0.5626 0.2137 C 0 0 0 0 0 0 -0.1839 -0.6024 0.4305 O 0 0 0 0 0 0 1.4477 0.9782 0.0795 N 0 0 0 0 0 0 1.8332 2.2819 -0.1515 C 0 0 0 0 0 0 3.0261 2.5819 -0.2584 O 0 0 0 0 0 0 2.5269 -0.0233 0.1906 C 0 0 0 0 0 0 -2.2403 1.5674 0.1625 N 0 0 0 0 0 0 -2.6219 2.8550 -0.0220 C 0 0 0 0 0 0 -1.6292 3.7198 -0.2137 N 0 0 0 0 0 0 -3.9552 3.2245 -0.0052 N 0 0 0 0 0 0 -4.5747 4.5246 -0.1882 C 0 0 0 0 0 0 -6.0632 4.5123 0.1838 C 0 0 0 0 0 0 -6.7046 5.8731 -0.0035 C 0 0 0 0 0 0 -6.6400 6.8346 1.0269 C 0 0 0 0 0 0 -7.2323 8.1007 0.8532 C 0 0 0 0 0 0 -7.8917 8.4098 -0.3530 C 0 0 0 0 0 0 -7.9567 7.4532 -1.3830 C 0 0 0 0 0 0 -7.3642 6.1874 -1.2103 C 0 0 0 0 0 0 -8.4686 9.6317 -0.5329 O 0 0 0 0 0 0 -3.1021 0.4069 0.3828 C 0 0 0 0 0 0 -3.5643 0.3127 1.8343 C 0 0 0 0 0 0 -2.6290 -0.0563 2.8268 C 0 0 0 0 0 0 -3.0149 -0.1492 4.1775 C 0 0 0 0 0 0 -4.3437 0.1225 4.5487 C 0 0 0 0 0 0 -5.2851 0.4826 3.5678 C 0 0 0 0 0 0 -4.9047 0.5763 2.2148 C 0 0 0 0 0 0 -6.1080 1.0169 1.0547 Cl 0 0 0 0 0 0 -4.8186 0.0108 6.2027 Cl 0 0 0 0 0 0 1.7942 4.7278 -1.4407 H 0 0 0 0 0 0 0.3786 5.3035 -0.5703 H 0 0 0 0 0 0 1.8785 5.0103 0.3000 H 0 0 0 0 0 0 3.1274 -0.0361 -0.7205 H 0 0 0 0 0 0 3.1900 0.2265 1.0205 H 0 0 0 0 0 0 2.1867 -1.0465 0.3554 H 0 0 0 0 0 0 -4.6126 2.4813 0.1863 H 0 0 0 0 0 0 -4.0401 5.2554 0.4207 H 0 0 0 0 0 0 -4.4467 4.8311 -1.2272 H 0 0 0 0 0 0 -6.5997 3.7811 -0.4225 H 0 0 0 0 0 0 -6.1903 4.2050 1.2230 H 0 0 0 0 0 0 -6.1335 6.6058 1.9535 H 0 0 0 0 0 0 -7.1730 8.8254 1.6516 H 0 0 0 0 0 0 -8.4612 7.6920 -2.3080 H 0 0 0 0 0 0 -7.4185 5.4628 -2.0097 H 0 0 0 0 0 0 -8.3658 10.2109 0.2056 H 0 0 0 0 0 0 -3.9380 0.4628 -0.3125 H 0 0 0 0 0 0 -2.5850 -0.5100 0.1084 H 0 0 0 0 0 0 -1.6061 -0.2745 2.5582 H 0 0 0 0 0 0 -2.2925 -0.4308 4.9303 H 0 0 0 0 0 0 -6.3058 0.6862 3.8561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC04620037 > -19.2018 > 5.27102e-05 > 1 $$$$ ZINC04622665 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -11.1755 -0.9127 3.9413 C 0 0 0 0 0 0 -10.0214 -1.1422 2.9580 C 0 0 0 0 0 0 -8.9469 -2.0844 3.5186 C 0 0 0 0 0 0 -7.7947 -2.3094 2.5298 C 0 0 0 0 0 0 -6.7994 -3.2129 3.1042 N 0 0 1 0 0 0 -5.4963 -3.7461 2.1322 S 0 0 0 0 0 0 -6.0476 -4.1370 0.8270 O 0 0 0 0 0 0 -4.7084 -4.6769 2.9500 O 0 0 0 0 0 0 -4.5563 -2.2334 1.9317 C 0 0 0 0 0 0 -3.6418 -1.8330 2.9305 C 0 0 0 0 0 0 -2.9112 -0.6308 2.7825 C 0 0 0 0 0 0 -3.0872 0.1717 1.6346 C 0 0 0 0 0 0 -4.0157 -0.2622 0.6405 C 0 0 0 0 0 0 -4.7512 -1.4508 0.7771 C 0 0 0 0 0 0 -3.9459 0.7246 -0.3253 N 0 0 0 0 0 0 -4.4304 0.7931 -1.2063 H 0 0 0 0 0 0 -3.0432 1.6276 0.0916 C 0 0 0 0 0 0 -2.4926 1.3677 1.2770 N 0 0 0 0 0 0 -2.6978 3.0594 -0.8610 S 0 0 0 0 0 0 -1.4079 2.4747 -1.9166 C 0 0 0 0 0 0 -0.0272 2.6224 -1.6277 C 0 0 0 0 0 0 0.7435 3.2020 -0.5348 C 0 0 0 0 0 0 2.0960 3.0845 -0.7672 C 0 0 0 0 0 0 2.5101 2.2993 -2.2612 S 0 0 0 0 0 0 0.8137 2.0882 -2.6500 C 0 0 0 0 0 0 0.4050 1.4899 -3.8036 N 0 0 0 0 0 0 -0.9176 1.4486 -3.9131 C 0 0 0 0 0 0 -1.8318 1.8959 -3.0589 N 0 0 0 0 0 0 3.1632 3.5833 0.1522 C 0 0 0 0 0 0 2.6175 4.6076 1.1605 C 0 0 0 0 0 0 1.2847 4.1343 1.7682 C 0 0 0 0 0 0 0.2039 3.8839 0.6973 C 0 0 0 0 0 0 -11.6757 -1.8495 4.1896 H 0 0 0 0 0 0 -10.8217 -0.4653 4.8707 H 0 0 0 0 0 0 -11.9226 -0.2425 3.5151 H 0 0 0 0 0 0 -9.5714 -0.1820 2.7025 H 0 0 0 0 0 0 -10.4189 -1.5529 2.0286 H 0 0 0 0 0 0 -9.4024 -3.0442 3.7688 H 0 0 0 0 0 0 -8.5579 -1.6735 4.4513 H 0 0 0 0 0 0 -7.3177 -1.3623 2.2742 H 0 0 0 0 0 0 -8.1720 -2.7412 1.6009 H 0 0 0 0 0 0 -6.4605 -2.9416 4.0240 H 0 0 0 0 0 0 -3.5020 -2.4606 3.8006 H 0 0 0 0 0 0 -2.2063 -0.3172 3.5374 H 0 0 0 0 0 0 -5.4490 -1.7844 0.0228 H 0 0 0 0 0 0 -1.3000 0.9889 -4.8128 H 0 0 0 0 0 0 3.5866 2.7349 0.6909 H 0 0 0 0 0 0 3.9806 4.0235 -0.4199 H 0 0 0 0 0 0 3.3546 4.7993 1.9407 H 0 0 0 0 0 0 2.4501 5.5577 0.6514 H 0 0 0 0 0 0 1.4661 3.2028 2.3064 H 0 0 0 0 0 0 0.9197 4.8464 2.5089 H 0 0 0 0 0 0 -0.5984 3.3006 1.1470 H 0 0 0 0 0 0 -0.2408 4.8383 0.4130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 28 2 0 0 0 20 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 32 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04622665 > -46.3551 > 7.44434e-05 > 1 > 5_S_6_4_42 $$$$ ZINC04624003 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.2378 -1.8830 0.3664 C 0 0 0 0 0 0 -6.6164 -0.5954 -0.1515 C 0 0 0 0 0 0 -7.0783 0.6090 0.2401 C 0 0 0 0 0 0 -6.5525 1.9372 -0.1290 C 0 0 0 0 0 0 -7.4643 2.9925 -0.3441 C 0 0 0 0 0 0 -7.0078 4.2696 -0.7254 C 0 0 0 0 0 0 -5.6304 4.5037 -0.8963 C 0 0 0 0 0 0 -4.7113 3.4597 -0.6817 C 0 0 0 0 0 0 -5.1699 2.1842 -0.3001 C 0 0 0 0 0 0 -5.5886 -0.7361 -1.0697 N 0 0 0 0 0 0 -4.7689 -1.8683 -1.1088 N 0 0 0 0 0 0 -3.4068 -1.6328 -1.2227 C 0 0 0 0 0 0 -2.8879 -0.4565 -1.5862 N 0 0 0 0 0 0 -1.5222 -0.7007 -1.5315 C 0 0 0 0 0 0 -1.2720 -1.9726 -1.1546 C 0 0 0 0 0 0 -2.4997 -2.6002 -0.9489 N 0 0 0 0 0 0 -2.7335 -3.9756 -0.5304 C 0 0 0 0 0 0 0.0827 -2.4996 -1.0086 C 0 0 0 0 0 0 0.2666 -3.6681 -0.6578 O 0 0 0 0 0 0 1.0761 -1.6069 -1.2964 N 0 0 0 0 0 0 0.8608 -0.2937 -1.6674 C 0 0 0 0 0 0 1.8023 0.4740 -1.8891 O 0 0 0 0 0 0 -0.4286 0.1555 -1.7932 N 0 0 0 0 0 0 -0.6913 1.5425 -2.1887 C 0 0 0 0 0 0 2.4686 -2.0499 -1.0678 C 0 0 0 0 0 0 2.9249 -1.8513 0.3712 C 0 0 0 0 0 0 3.4676 -0.6142 0.7787 C 0 0 0 0 0 0 3.8749 -0.4249 2.1137 C 0 0 0 0 0 0 3.7409 -1.4703 3.0470 C 0 0 0 0 0 0 3.1994 -2.7059 2.6445 C 0 0 0 0 0 0 2.7918 -2.8966 1.3097 C 0 0 0 0 0 0 4.2374 -1.2372 4.6821 Cl 0 0 0 0 0 0 -6.7657 -2.1798 1.3032 H 0 0 0 0 0 0 -8.3021 -1.7399 0.5566 H 0 0 0 0 0 0 -7.1535 -2.7020 -0.3480 H 0 0 0 0 0 0 -7.9100 0.6281 0.9300 H 0 0 0 0 0 0 -8.5246 2.8228 -0.2253 H 0 0 0 0 0 0 -7.7159 5.0687 -0.8899 H 0 0 0 0 0 0 -5.2792 5.4827 -1.1892 H 0 0 0 0 0 0 -3.6525 3.6356 -0.8056 H 0 0 0 0 0 0 -4.4435 1.4053 -0.1178 H 0 0 0 0 0 0 -5.1585 0.1133 -1.4285 H 0 0 0 0 0 0 -5.1038 -2.7230 -0.6903 H 0 0 0 0 0 0 -2.3520 -4.1193 0.4809 H 0 0 0 0 0 0 -3.7935 -4.2250 -0.5450 H 0 0 0 0 0 0 -2.2131 -4.6574 -1.2036 H 0 0 0 0 0 0 -0.2697 2.2326 -1.4568 H 0 0 0 0 0 0 -0.2361 1.7566 -3.1566 H 0 0 0 0 0 0 -1.7557 1.7624 -2.2726 H 0 0 0 0 0 0 2.5925 -3.1011 -1.3361 H 0 0 0 0 0 0 3.1679 -1.5379 -1.7316 H 0 0 0 0 0 0 3.5738 0.1953 0.0699 H 0 0 0 0 0 0 4.2903 0.5227 2.4236 H 0 0 0 0 0 0 3.0965 -3.5067 3.3618 H 0 0 0 0 0 0 2.3735 -3.8478 1.0115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04624003 > -12.7475 > 7.89894e-05 > 1 $$$$ ZINC04627363 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.3672 3.9716 -7.0228 C 0 0 0 0 0 0 1.3553 1.7561 -6.7111 C 0 0 0 0 0 0 2.6864 2.7900 -4.8867 C 0 0 0 0 0 0 1.9690 2.1556 -3.6844 C 0 0 0 0 0 0 3.0628 2.0967 -2.2450 S 0 0 0 0 0 0 2.0603 1.5588 -0.9006 C 0 0 0 0 0 0 2.2716 1.7838 0.4338 C 0 0 0 0 0 0 1.2375 1.2445 1.2558 C 0 0 0 0 0 0 0.2508 0.6226 0.5343 C 0 0 0 0 0 0 0.6116 0.6274 -1.1746 S 0 0 0 0 0 0 -0.9171 -0.0184 1.0612 C 0 0 0 0 0 0 -2.2380 0.0615 0.7691 C 0 0 0 0 0 0 -2.7947 1.0292 -0.1919 C 0 0 0 0 0 0 -2.1725 1.8698 -0.8347 O 0 0 0 0 0 0 -4.1265 0.9532 -0.3383 N 0 0 0 0 0 0 -4.5409 1.6034 -0.9847 H 0 0 0 0 0 0 -4.9902 0.0738 0.3350 C 0 0 0 0 0 0 -6.3098 0.1326 0.0367 C 0 0 0 0 0 0 -7.4358 -0.6189 0.6103 C 0 0 0 0 0 0 -7.7603 -0.5378 1.9774 C 0 0 0 0 0 0 -8.8747 -1.2486 2.4541 C 0 0 0 0 0 0 -9.6402 -1.9940 1.5387 C 0 0 0 0 0 0 -10.7674 -2.7210 1.9755 C 0 0 0 0 0 0 -11.5275 -3.4589 1.0486 C 0 0 0 0 0 0 -11.1606 -3.4682 -0.3098 C 0 0 0 0 0 0 -10.0332 -2.7396 -0.7372 C 0 0 0 0 0 0 -9.2561 -1.9963 0.1724 C 0 0 0 0 0 0 -8.1837 -1.3074 -0.2718 N 0 0 0 0 0 0 -4.4347 -0.8915 1.2949 C 0 0 0 0 0 0 -5.0492 -1.7373 1.9301 O 0 0 0 0 0 0 -3.1052 -0.8049 1.4513 N 0 0 0 0 0 0 -2.7036 -1.4554 2.1063 H 0 0 0 0 0 0 3.2897 3.5839 -7.4592 H 0 0 0 0 0 0 1.6694 4.1755 -7.8368 H 0 0 0 0 0 0 2.5957 4.9269 -6.5468 H 0 0 0 0 0 0 0.8045 1.1083 -6.0285 H 0 0 0 0 0 0 0.6914 1.9662 -7.5515 H 0 0 0 0 0 0 2.2101 1.1950 -7.0935 H 0 0 0 0 0 0 3.0927 3.7505 -4.5628 H 0 0 0 0 0 0 3.5436 2.1810 -5.1811 H 0 0 0 0 0 0 1.6444 1.1384 -3.9046 H 0 0 0 0 0 0 1.0838 2.7328 -3.4120 H 0 0 0 0 0 0 3.1141 2.3218 0.8438 H 0 0 0 0 0 0 1.2479 1.3446 2.3318 H 0 0 0 0 0 0 -0.6491 -0.7616 1.7986 H 0 0 0 0 0 0 -6.6298 0.8602 -0.6934 H 0 0 0 0 0 0 -7.1479 0.0358 2.6575 H 0 0 0 0 0 0 -9.1335 -1.2217 3.5020 H 0 0 0 0 0 0 -11.0521 -2.7161 3.0174 H 0 0 0 0 0 0 -12.3927 -4.0186 1.3793 H 0 0 0 0 0 0 -11.7425 -4.0340 -1.0235 H 0 0 0 0 0 0 -9.7480 -2.7453 -1.7771 H 0 0 0 0 0 0 1.7873 3.0135 -6.0499 N 0 3 0 0 0 0 0.9539 3.4574 -5.6853 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 53 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04627363 > 1.16826 > 0.000101796 > 1 $$$$ ZINC04628609 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.0354 8.1774 0.8708 C 0 0 0 0 0 0 1.7794 6.9753 0.3197 C 0 0 0 0 0 0 3.1532 7.1003 0.0184 C 0 0 0 0 0 0 3.8534 5.9886 -0.4870 C 0 0 0 0 0 0 3.2927 4.7830 -0.7051 N 0 0 0 0 0 0 1.9624 4.6948 -0.4057 C 0 0 0 0 0 0 1.1177 5.7321 0.1090 C 0 0 0 0 0 0 -0.2518 5.2611 0.3001 C 0 0 0 0 0 0 -0.3951 3.9283 -0.0402 C 0 0 0 0 0 0 1.0789 3.2004 -0.6330 S 0 0 0 0 0 0 -1.5854 3.0389 -0.0345 C 0 0 0 0 0 0 -2.7105 3.5098 -0.2007 O 0 0 0 0 0 0 -1.3458 1.7355 0.2010 N 0 0 0 0 0 0 -2.2602 0.6506 0.2591 C 0 0 0 0 0 0 -1.7510 -0.6422 0.0036 C 0 0 0 0 0 0 -2.5983 -1.7668 0.0592 C 0 0 0 0 0 0 -3.9583 -1.6008 0.3818 C 0 0 0 0 0 0 -4.4742 -0.3217 0.6602 C 0 0 0 0 0 0 -3.6272 0.8028 0.6017 C 0 0 0 0 0 0 -5.0400 -3.0286 0.4416 S 0 0 0 0 0 0 -4.2114 -4.2339 0.5935 O 0 0 0 0 0 0 -6.1406 -2.7444 1.3741 O 0 0 0 0 0 0 -5.7019 -3.0567 -1.1572 N 0 0 0 0 0 0 -6.8102 -2.1486 -1.5009 C 0 0 0 0 0 0 -8.0757 -2.9417 -1.8628 C 0 0 0 0 0 0 -8.1066 -3.4320 -3.3171 C 0 0 0 0 0 0 -6.9553 -4.3790 -3.6836 C 0 0 0 0 0 0 -5.5760 -3.7028 -3.6238 C 0 0 0 0 0 0 -4.9280 -3.7203 -2.2255 C 0 0 0 0 0 0 -1.2718 6.1053 0.7854 N 0 0 0 0 0 0 5.3276 6.0961 -0.8122 C 0 0 0 0 0 0 0.5793 7.9321 1.8306 H 0 0 0 0 0 0 1.7013 9.0264 1.0256 H 0 0 0 0 0 0 0.2517 8.4867 0.1790 H 0 0 0 0 0 0 3.6692 8.0371 0.1746 H 0 0 0 0 0 0 -0.3680 1.5020 0.2689 H 0 0 0 0 0 0 -0.7090 -0.7843 -0.2450 H 0 0 0 0 0 0 -2.2153 -2.7570 -0.1409 H 0 0 0 0 0 0 -5.5163 -0.2117 0.9224 H 0 0 0 0 0 0 -4.0457 1.7714 0.8336 H 0 0 0 0 0 0 -7.0363 -1.5257 -0.6350 H 0 0 0 0 0 0 -6.5159 -1.4547 -2.2882 H 0 0 0 0 0 0 -8.9429 -2.2993 -1.7053 H 0 0 0 0 0 0 -8.2010 -3.7791 -1.1742 H 0 0 0 0 0 0 -8.1059 -2.5753 -3.9921 H 0 0 0 0 0 0 -9.0528 -3.9462 -3.4902 H 0 0 0 0 0 0 -7.1235 -4.7355 -4.7004 H 0 0 0 0 0 0 -6.9721 -5.2658 -3.0481 H 0 0 0 0 0 0 -5.6205 -2.6910 -4.0276 H 0 0 0 0 0 0 -4.9071 -4.2447 -4.2936 H 0 0 0 0 0 0 -3.9451 -3.2518 -2.2805 H 0 0 0 0 0 0 -4.7495 -4.7537 -1.9230 H 0 0 0 0 0 0 -2.2315 5.7883 0.6868 H 0 0 0 0 0 0 -1.1549 7.1075 0.7548 H 0 0 0 0 0 0 5.9222 5.9243 0.0849 H 0 0 0 0 0 0 5.6193 5.3598 -1.5622 H 0 0 0 0 0 0 5.5668 7.0854 -1.2020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC04628609 > 46.4776 > 5.51239e-05 > 1 $$$$ ZINC04633605 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.6578 9.3046 0.9307 C 0 0 0 0 0 0 2.5105 8.1709 0.8254 O 0 0 0 0 0 0 3.8717 8.3845 0.7465 C 0 0 0 0 0 0 4.4547 9.6718 0.6363 C 0 0 0 0 0 0 5.8513 9.8209 0.5646 C 0 0 0 0 0 0 6.6824 8.6892 0.6053 C 0 0 0 0 0 0 6.1168 7.4062 0.7122 C 0 0 0 0 0 0 4.7124 7.2439 0.7757 C 0 0 0 0 0 0 4.0746 5.8618 0.8916 C 0 0 2 0 0 0 3.4115 5.9025 1.7589 H 0 0 0 0 0 0 4.9917 4.6519 1.0710 C 0 0 0 0 0 0 4.0388 3.4903 0.7802 C 0 0 0 0 0 0 3.2467 5.4570 -0.3329 C 0 0 0 0 0 0 1.6842 3.5366 -0.0682 C 0 0 0 0 0 0 1.5260 2.0148 -0.2372 C 0 0 0 0 0 0 0.0693 1.5590 -0.0773 C 0 0 0 0 0 0 -0.0835 0.0332 -0.2319 C 0 0 0 0 0 0 -1.4838 -0.4060 -0.0447 N 0 0 0 0 0 0 -2.2869 -0.4789 -1.1536 C 0 0 0 0 0 0 -1.9276 -0.1497 -2.2870 O 0 0 0 0 0 0 -3.6484 -0.9673 -0.9030 C 0 0 0 0 0 0 -4.0717 -1.2934 0.3391 C 0 0 0 0 0 0 -5.4306 -1.7501 0.4012 C 0 0 0 0 0 0 -6.0092 -1.7418 -0.9086 C 0 0 0 0 0 0 -4.8558 -1.1745 -2.1343 S 0 0 0 0 0 0 -7.3375 -2.1555 -1.0714 C 0 0 0 0 0 0 -8.0381 -2.5593 0.0748 C 0 0 0 0 0 0 -7.3798 -2.5293 1.3161 C 0 0 0 0 0 0 -6.1020 -2.1323 1.4871 N 0 0 0 0 0 0 -3.1646 -1.1540 1.4064 N 0 0 0 0 0 0 -3.4890 -1.3927 2.3355 H 0 0 0 0 0 0 -1.9008 -0.7109 1.2356 C 0 0 0 0 0 0 -1.1737 -0.5782 2.2174 O 0 0 0 0 0 0 1.9065 9.9138 1.8011 H 0 0 0 0 0 0 1.7023 9.9226 0.0328 H 0 0 0 0 0 0 0.6266 8.9717 1.0481 H 0 0 0 0 0 0 3.8547 10.5687 0.6059 H 0 0 0 0 0 0 6.2860 10.8075 0.4843 H 0 0 0 0 0 0 7.7561 8.8085 0.5591 H 0 0 0 0 0 0 6.7907 6.5645 0.7522 H 0 0 0 0 0 0 5.7914 4.6474 0.3288 H 0 0 0 0 0 0 5.4458 4.6012 2.0621 H 0 0 0 0 0 0 3.5042 3.2334 1.6974 H 0 0 0 0 0 0 4.5672 2.5947 0.4491 H 0 0 0 0 0 0 3.8001 5.6904 -1.2444 H 0 0 0 0 0 0 2.2971 5.9912 -0.3909 H 0 0 0 0 0 0 1.0542 4.0350 -0.8078 H 0 0 0 0 0 0 1.3191 3.8530 0.9113 H 0 0 0 0 0 0 2.1360 1.4848 0.4959 H 0 0 0 0 0 0 1.8866 1.7090 -1.2209 H 0 0 0 0 0 0 -0.5579 2.0631 -0.8151 H 0 0 0 0 0 0 -0.3015 1.8627 0.9036 H 0 0 0 0 0 0 0.2918 -0.2800 -1.2085 H 0 0 0 0 0 0 0.5719 -0.4799 0.4752 H 0 0 0 0 0 0 -7.8017 -2.1623 -2.0475 H 0 0 0 0 0 0 -9.0664 -2.8904 0.0111 H 0 0 0 0 0 0 -7.9013 -2.8366 2.2116 H 0 0 0 0 0 0 3.0886 3.9831 -0.2531 N 0 3 2 0 0 0 3.3961 3.6260 -1.1478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 58 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 58 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04633605 > 9_S_13_8_11_10 > 58_R_13_12_14_59 > 4.61132 > 6.95659e-05 > 1 > 9_S_13_8_11_10 > 58_R_13_12_14_59 $$$$ ZINC04633606 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -5.0288 -3.8555 -8.1550 C 0 0 0 0 0 0 -5.3847 -4.0319 -6.7890 O 0 0 0 0 0 0 -6.5441 -4.7233 -6.5019 C 0 0 0 0 0 0 -7.4627 -5.1523 -7.4926 C 0 0 0 0 0 0 -8.6250 -5.8579 -7.1331 C 0 0 0 0 0 0 -8.8829 -6.1466 -5.7828 C 0 0 0 0 0 0 -7.9810 -5.7248 -4.7898 C 0 0 0 0 0 0 -6.8131 -5.0061 -5.1395 C 0 0 0 0 0 0 -5.8191 -4.5373 -4.0800 C 0 0 2 0 0 0 -4.8413 -4.9134 -4.3900 H 0 0 0 0 0 0 -6.0414 -4.9744 -2.6321 C 0 0 0 0 0 0 -5.1000 -4.0363 -1.8733 C 0 0 0 0 0 0 -5.7314 -3.0133 -3.9443 C 0 0 0 0 0 0 -3.7721 -2.0890 -2.7169 C 0 0 0 0 0 0 -3.2600 -1.6149 -1.3447 C 0 0 0 0 0 0 -1.9047 -0.9013 -1.4427 C 0 0 0 0 0 0 -1.3877 -0.4421 -0.0652 C 0 0 0 0 0 0 -0.0656 0.2155 -0.1589 N 0 0 0 0 0 0 1.0485 -0.5776 -0.0736 C 0 0 0 0 0 0 1.0110 -1.8071 0.0227 O 0 0 0 0 0 0 2.3275 0.1398 -0.1266 C 0 0 0 0 0 0 2.3974 1.4854 -0.2688 C 0 0 0 0 0 0 3.7469 1.9937 -0.2973 C 0 0 0 0 0 0 4.3135 3.2820 -0.4213 C 0 0 0 0 0 0 5.7151 3.4309 -0.4134 C 0 0 0 0 0 0 6.5264 2.2859 -0.2818 C 0 0 0 0 0 0 6.0492 1.0290 -0.1609 N 0 0 0 0 0 0 4.6887 0.9153 -0.1700 C 0 0 0 0 0 0 3.8716 -0.6501 -0.0217 S 0 0 0 0 0 0 1.1791 2.1935 -0.3691 N 0 0 0 0 0 0 1.1924 3.1974 -0.4855 H 0 0 0 0 0 0 -0.0293 1.5835 -0.3312 C 0 0 0 0 0 0 -1.0443 2.2630 -0.4664 O 0 0 0 0 0 0 -5.7556 -3.2341 -8.6800 H 0 0 0 0 0 0 -4.0638 -3.3524 -8.2151 H 0 0 0 0 0 0 -4.9321 -4.8122 -8.6707 H 0 0 0 0 0 0 -7.3024 -4.9562 -8.5421 H 0 0 0 0 0 0 -9.3173 -6.1837 -7.8968 H 0 0 0 0 0 0 -9.7730 -6.6972 -5.5111 H 0 0 0 0 0 0 -8.2105 -5.9771 -3.7662 H 0 0 0 0 0 0 -7.0665 -4.7808 -2.3127 H 0 0 0 0 0 0 -5.8260 -6.0313 -2.4654 H 0 0 0 0 0 0 -4.0990 -4.4734 -1.8620 H 0 0 0 0 0 0 -5.4056 -3.8944 -0.8353 H 0 0 0 0 0 0 -6.7362 -2.5873 -3.9274 H 0 0 0 0 0 0 -5.2023 -2.5489 -4.7780 H 0 0 0 0 0 0 -3.8552 -1.2214 -3.3747 H 0 0 0 0 0 0 -3.0494 -2.7619 -3.1836 H 0 0 0 0 0 0 -3.1563 -2.4612 -0.6639 H 0 0 0 0 0 0 -3.9846 -0.9372 -0.8898 H 0 0 0 0 0 0 -1.9898 -0.0370 -2.1043 H 0 0 0 0 0 0 -1.1735 -1.5706 -1.9001 H 0 0 0 0 0 0 -1.3400 -1.2940 0.6165 H 0 0 0 0 0 0 -2.1166 0.2237 0.4016 H 0 0 0 0 0 0 3.6751 4.1465 -0.5198 H 0 0 0 0 0 0 6.1704 4.4075 -0.5052 H 0 0 0 0 0 0 7.6033 2.3828 -0.2734 H 0 0 0 0 0 0 -5.0973 -2.7538 -2.6273 N 0 3 2 0 0 0 -5.7162 -2.1144 -2.1469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 58 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 58 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04633606 > 9_S_13_8_11_10 > 58_R_13_12_14_59 > 64.0569 > 7.03645e-05 > 1 > 9_S_13_8_11_10 > 58_R_13_12_14_59 $$$$