ZINC00001654 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.1799 3.4131 -1.0963 C 0 0 0 0 0 0 -0.7460 2.0628 -1.1474 O 0 0 0 0 0 0 -0.0668 1.6221 0.0250 C 0 0 2 0 0 0 -0.5844 1.9853 0.9151 H 0 0 0 0 0 0 1.3825 2.1309 0.0208 C 0 0 0 0 0 0 2.2710 1.3552 0.9778 C 0 0 0 0 0 0 3.5608 1.8364 1.2952 C 0 0 0 0 0 0 4.3750 1.1229 2.1979 C 0 0 0 0 0 0 3.9058 -0.0663 2.7870 C 0 0 0 0 0 0 2.6212 -0.5484 2.4680 C 0 0 0 0 0 0 1.8038 0.1490 1.5570 C 0 0 0 0 0 0 0.5556 -0.3637 1.2858 O 0 0 0 0 0 0 -0.0749 0.0808 0.0856 C 0 0 1 0 0 0 0.5032 -0.3118 -0.7533 H 0 0 0 0 0 0 -1.4819 -0.4906 -0.0253 C 0 0 0 0 0 0 -2.2639 -0.6968 1.1339 C 0 0 0 0 0 0 -3.5692 -1.2176 1.0292 C 0 0 0 0 0 0 -4.0960 -1.5280 -0.2373 C 0 0 0 0 0 0 -3.3344 -1.2969 -1.3961 C 0 0 0 0 0 0 -2.0267 -0.7890 -1.2935 C 0 0 0 0 0 0 -3.8964 -1.5429 -2.6135 O 0 0 0 0 0 0 -5.3344 -2.0816 -0.3631 O 0 0 0 0 0 0 4.7036 -0.7432 3.6642 O 0 0 0 0 0 0 4.0205 2.9931 0.7308 O 0 0 0 0 0 0 -1.8660 3.5765 -0.2642 H 0 0 0 0 0 0 -0.3428 4.1051 -1.0022 H 0 0 0 0 0 0 -1.7099 3.6580 -2.0167 H 0 0 0 0 0 0 1.8090 2.0246 -0.9769 H 0 0 0 0 0 0 1.4155 3.1913 0.2698 H 0 0 0 0 0 0 5.3625 1.4796 2.4508 H 0 0 0 0 0 0 2.2483 -1.4597 2.9115 H 0 0 0 0 0 0 -1.8587 -0.4625 2.1077 H 0 0 0 0 0 0 -4.1579 -1.3903 1.9180 H 0 0 0 0 0 0 -1.4486 -0.6060 -2.1875 H 0 0 0 0 0 0 -4.8072 -1.2870 -2.6108 H 0 0 0 0 0 0 -5.3465 -2.6790 -1.0968 H 0 0 0 0 0 0 4.3121 -1.5327 4.0058 H 0 0 0 0 0 0 4.8991 3.2193 0.9957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 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 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00001654 > 3_R_2_13_5_4 > 13_S_12_3_15_14 > 2.37243 > 8.77992e-05 > 1 > 3_R_2_13_5_4 > 13_S_12_3_15_14 > 3_R_2_13_5_4 > 13_S_12_3_15_14 > ZINC00001654-0 $$$$ ZINC00002472 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.0322 -1.8919 1.4774 C 0 0 0 0 0 0 -2.1386 -2.9245 1.8224 C 0 0 0 0 0 0 -0.8227 -2.9169 1.3216 C 0 0 0 0 0 0 -0.3924 -1.8757 0.4708 C 0 0 0 0 0 0 -1.2911 -0.8427 0.1266 C 0 0 0 0 0 0 -2.6066 -0.8518 0.6285 C 0 0 0 0 0 0 -0.8997 0.1573 -0.6976 F 0 0 0 0 0 0 1.0328 -1.8657 -0.0658 C 0 0 0 0 0 0 1.2207 -2.6510 -1.2895 N 0 0 0 0 0 0 0.2464 -3.1406 -2.0722 C 0 0 0 0 0 0 0.6594 -3.8215 -3.1274 N 0 0 0 0 0 0 2.0536 -3.7635 -3.0301 C 0 0 0 0 0 0 2.4274 -3.0249 -1.9134 C 0 0 0 0 0 0 3.7418 -2.5842 -1.3577 C 0 0 0 0 0 0 3.8379 -1.6998 -0.5149 O 0 0 0 0 0 0 4.8372 -3.2022 -1.7693 N 0 0 0 0 0 0 2.9143 -4.4348 -4.0506 C 0 0 0 0 0 0 4.1292 -4.5900 -3.9719 O 0 0 0 0 0 0 2.2150 -4.8697 -5.0860 N 0 0 0 0 0 0 0.0232 -3.9197 1.6557 F 0 0 0 0 0 0 -4.0415 -1.8981 1.8626 H 0 0 0 0 0 0 -2.4578 -3.7266 2.4721 H 0 0 0 0 0 0 -3.2868 -0.0571 0.3580 H 0 0 0 0 0 0 1.3496 -0.8400 -0.2587 H 0 0 0 0 0 0 1.6894 -2.2605 0.7102 H 0 0 0 0 0 0 -0.8059 -3.0021 -1.8696 H 0 0 0 0 0 0 4.7787 -3.8828 -2.5274 H 0 0 0 0 0 0 5.7234 -2.9169 -1.3889 H 0 0 0 0 0 0 1.2180 -4.7081 -5.0106 H 0 0 0 0 0 0 2.6528 -5.3515 -5.8502 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00002472 > -63.2272 > 6.10974e-05 > 1 > ZINC00002472-1 $$$$ ZINC00002472 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.3437 -2.5786 1.9502 C 0 0 0 0 0 0 -1.0628 -3.1411 2.1167 C 0 0 0 0 0 0 -0.0047 -2.7426 1.2780 C 0 0 0 0 0 0 -0.2188 -1.7765 0.2729 C 0 0 0 0 0 0 -1.5077 -1.2305 0.0983 C 0 0 0 0 0 0 -2.5672 -1.6265 0.9362 C 0 0 0 0 0 0 -1.7300 -0.3489 -0.9050 F 0 0 0 0 0 0 0.9282 -1.3257 -0.6177 C 0 0 0 0 0 0 1.0794 -2.2046 -1.7891 N 0 0 0 0 0 0 0.1356 -2.2640 -2.7537 C 0 0 0 0 0 0 1.7943 -3.5925 -3.3450 C 0 0 0 0 0 0 2.1232 -3.0318 -2.1418 C 0 0 0 0 0 0 3.4376 -3.1963 -1.4349 C 0 0 0 0 0 0 4.4830 -3.1198 -2.0622 O 0 0 0 0 0 0 3.4266 -3.4527 -0.1322 N 0 0 0 0 0 0 2.5468 -4.6441 -4.0976 C 0 0 0 0 0 0 2.9766 -5.6357 -3.5307 O 0 0 0 0 0 0 2.7112 -4.4443 -5.4001 N 0 0 0 0 0 0 1.2183 -3.3046 1.4203 F 0 0 0 0 0 0 -3.1558 -2.8817 2.5968 H 0 0 0 0 0 0 -0.8918 -3.8787 2.8887 H 0 0 0 0 0 0 -3.5520 -1.2009 0.8006 H 0 0 0 0 0 0 0.7573 -0.3086 -0.9746 H 0 0 0 0 0 0 1.8586 -1.2934 -0.0512 H 0 0 0 0 0 0 -0.7991 -1.7235 -2.7575 H 0 0 0 0 0 0 2.5793 -3.5723 0.4119 H 0 0 0 0 0 0 4.3246 -3.6050 0.3059 H 0 0 0 0 0 0 2.4819 -3.5773 -5.8565 H 0 0 0 0 0 0 3.2485 -5.1474 -5.8904 H 0 0 0 0 0 0 0.5631 -3.1205 -3.6995 N 0 3 0 0 0 0 0.0481 -3.4193 -4.5208 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 30 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00002472 > -33.0494 > 0.000166995 > 1 > ZINC00002472-2 $$$$ ZINC00003467 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.2000 9.7309 1.8447 C 0 0 0 0 0 0 -5.5716 8.3758 1.6420 O 0 0 0 0 0 0 -4.9462 7.6723 0.6355 C 0 0 0 0 0 0 -3.9721 8.2231 -0.2360 C 0 0 0 0 0 0 -3.3818 7.4296 -1.2400 C 0 0 0 0 0 0 -3.7577 6.0814 -1.3875 C 0 0 0 0 0 0 -4.7244 5.5287 -0.5270 C 0 0 0 0 0 0 -5.3129 6.3203 0.4773 C 0 0 0 0 0 0 -5.1980 3.8410 -0.7121 S 0 0 0 0 0 0 -3.6949 3.0127 -0.2648 C 0 0 0 0 0 0 -2.8912 2.3358 -1.1156 C 0 0 0 0 0 0 -1.7166 1.7223 -0.6789 N 0 0 0 0 0 0 -1.3946 1.8087 0.5730 C 0 0 0 0 0 0 -2.1964 2.4957 1.4899 N 0 0 0 0 0 0 -1.9400 2.5518 2.4591 H 0 0 0 0 0 0 -3.3518 3.1154 1.1623 C 0 0 0 0 0 0 -4.0095 3.6902 2.0304 O 0 0 0 0 0 0 -0.2628 1.2490 1.1195 N 0 0 0 0 0 0 -3.1130 2.1798 -2.4670 N 0 0 0 0 0 0 -4.1416 9.8212 2.0930 H 0 0 0 0 0 0 -5.4199 10.3399 0.9669 H 0 0 0 0 0 0 -5.7699 10.1387 2.6795 H 0 0 0 0 0 0 -3.6588 9.2525 -0.1540 H 0 0 0 0 0 0 -2.6384 7.8553 -1.8977 H 0 0 0 0 0 0 -3.3032 5.4688 -2.1532 H 0 0 0 0 0 0 -6.0449 5.8827 1.1402 H 0 0 0 0 0 0 0.0162 1.2966 2.0861 H 0 0 0 0 0 0 0.3865 0.7311 0.5456 H 0 0 0 0 0 0 -4.0224 2.3954 -2.8510 H 0 0 0 0 0 0 -2.5661 1.5098 -2.9868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00003467 > -16.1521 > 6.66954e-05 > 1 > ZINC00003467-3 $$$$ ZINC00003467 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.2927 9.6798 1.8863 C 0 0 0 0 0 0 -5.7116 8.3682 1.5412 O 0 0 0 0 0 0 -4.9966 7.6885 0.5790 C 0 0 0 0 0 0 -3.9392 8.2560 -0.1767 C 0 0 0 0 0 0 -3.2627 7.4891 -1.1463 C 0 0 0 0 0 0 -3.6343 6.1509 -1.3744 C 0 0 0 0 0 0 -4.6822 5.5805 -0.6274 C 0 0 0 0 0 0 -5.3580 6.3469 0.3411 C 0 0 0 0 0 0 -5.1592 3.9077 -0.9216 S 0 0 0 0 0 0 -3.7142 3.0193 -0.3816 C 0 0 0 0 0 0 -2.9158 2.2870 -1.1925 C 0 0 0 0 0 0 -1.8171 1.6545 -0.6282 N 0 0 0 0 0 0 -1.5694 1.7906 0.7327 C 0 0 0 0 0 0 -2.3061 2.4658 1.5493 N 0 0 0 0 0 0 -1.1964 1.1471 -1.2349 H 0 0 0 0 0 0 -3.4483 3.1260 1.0722 C 0 0 0 0 0 0 -4.1768 3.7452 1.8469 O 0 0 0 0 0 0 -0.4540 1.1468 1.2035 N 0 0 0 0 0 0 -3.2103 2.2019 -2.5468 N 0 0 0 0 0 0 -4.2602 9.6893 2.2384 H 0 0 0 0 0 0 -5.3951 10.3648 1.0438 H 0 0 0 0 0 0 -5.9197 10.0559 2.6946 H 0 0 0 0 0 0 -3.6277 9.2787 -0.0302 H 0 0 0 0 0 0 -2.4567 7.9289 -1.7147 H 0 0 0 0 0 0 -3.1151 5.5618 -2.1159 H 0 0 0 0 0 0 -6.1501 5.8949 0.9201 H 0 0 0 0 0 0 -0.2295 1.2090 2.1863 H 0 0 0 0 0 0 0.1919 0.5792 0.6824 H 0 0 0 0 0 0 -4.0870 2.6057 -2.8585 H 0 0 0 0 0 0 -2.8744 1.4551 -3.1370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00003467 > 4.13181 > 7.46208e-05 > 1 > ZINC00003467-4 $$$$ ZINC00003467 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.8504 10.2049 0.5279 C 0 0 0 0 0 0 -6.1738 8.8227 0.5683 O 0 0 0 0 0 0 -5.1515 7.9105 0.4218 C 0 0 0 0 0 0 -3.7916 8.2598 0.2327 C 0 0 0 0 0 0 -2.8141 7.2563 0.0915 C 0 0 0 0 0 0 -3.1771 5.8972 0.1380 C 0 0 0 0 0 0 -4.5296 5.5369 0.3277 C 0 0 0 0 0 0 -5.5019 6.5462 0.4662 C 0 0 0 0 0 0 -5.0647 3.8464 0.4026 S 0 0 0 0 0 0 -3.5593 2.9212 0.2702 C 0 0 0 0 0 0 -3.0182 2.5265 -0.9656 C 0 0 0 0 0 0 -1.8751 1.8350 -1.0538 N 0 0 0 0 0 0 -1.2808 1.5485 0.0946 C 0 0 0 0 0 0 -1.6823 1.8514 1.3160 N 0 0 0 0 0 0 -4.1223 3.3394 2.5229 H 0 0 0 0 0 0 -2.8310 2.5410 1.4091 C 0 0 0 0 0 0 -3.2989 2.8877 2.6397 O 0 0 0 0 0 0 -0.1156 0.8579 0.0073 N 0 0 0 0 0 0 -3.6173 2.8374 -2.1186 N 0 0 0 0 0 0 -5.1656 10.4779 1.3319 H 0 0 0 0 0 0 -5.4127 10.4841 -0.4315 H 0 0 0 0 0 0 -6.7602 10.7909 0.6574 H 0 0 0 0 0 0 -3.4721 9.2900 0.1912 H 0 0 0 0 0 0 -1.7793 7.5302 -0.0544 H 0 0 0 0 0 0 -2.3986 5.1604 0.0213 H 0 0 0 0 0 0 -6.5371 6.2734 0.6098 H 0 0 0 0 0 0 0.2294 0.4409 0.8560 H 0 0 0 0 0 0 0.0914 0.4171 -0.8731 H 0 0 0 0 0 0 -4.5537 3.2136 -2.0926 H 0 0 0 0 0 0 -3.3045 2.4024 -2.9712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00003467 > -133.67 > 8.99684e-05 > 1 > ZINC00003467-5 $$$$ ZINC00004093 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.3250 5.2153 -1.8868 C 0 0 0 0 0 0 -0.8271 6.4060 -1.7071 N 0 0 0 0 0 0 0.0564 6.2498 -0.6409 C 0 0 0 0 0 0 0.9077 7.2016 0.0193 C 0 0 0 0 0 0 1.0598 8.4003 -0.2065 O 0 0 0 0 0 0 1.6435 6.6313 1.0577 N 0 0 0 0 0 0 2.2363 7.2928 1.5289 H 0 0 0 0 0 0 1.5717 5.2946 1.4196 C 0 0 0 0 0 0 0.8041 4.4154 0.8143 N 0 0 0 0 0 0 0.0560 4.9378 -0.2094 C 0 0 0 0 0 0 -0.8442 4.2659 -1.0178 N 0 0 0 0 0 0 -1.1886 2.8496 -0.9606 C 0 0 1 0 0 0 -2.0245 2.6664 -1.6373 H 0 0 0 0 0 0 -0.0014 1.9212 -1.3240 C 0 0 0 0 0 0 0.1127 0.8695 -0.1913 C 0 0 2 0 0 0 -0.1931 -0.1090 -0.5646 H 0 0 0 0 0 0 -0.9124 1.3227 0.8167 C 0 0 0 0 0 0 -1.6089 2.3812 0.4077 C 0 0 0 0 0 0 1.5256 0.7780 0.4064 C 0 0 0 0 0 0 1.5622 -0.2203 1.4071 O 0 0 0 0 0 0 2.3155 4.8647 2.4398 N 0 0 0 0 0 0 -2.0527 5.0017 -2.6573 H 0 0 0 0 0 0 0.9254 2.4901 -1.4130 H 0 0 0 0 0 0 -0.1614 1.4385 -2.2886 H 0 0 0 0 0 0 -1.0382 0.8158 1.7625 H 0 0 0 0 0 0 -2.3905 2.8688 0.9719 H 0 0 0 0 0 0 2.2472 0.5270 -0.3723 H 0 0 0 0 0 0 1.8284 1.7362 0.8318 H 0 0 0 0 0 0 2.4509 -0.3100 1.7169 H 0 0 0 0 0 0 2.9305 5.4659 2.9644 H 0 0 0 0 0 0 2.2045 3.8986 2.7136 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00004093 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > -4.40122 > 0.00017995 > 1 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > ZINC00004093-6 $$$$ ZINC00004302 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.0827 -9.0939 0.8193 C 0 0 0 0 0 0 5.1474 -8.1693 0.7264 C 0 0 0 0 0 0 4.8207 -6.8184 0.5394 C 0 0 0 0 0 0 3.5024 -6.3691 0.4443 C 0 0 0 0 0 0 2.4350 -7.2870 0.5356 C 0 0 0 0 0 0 2.7382 -8.6552 0.7245 C 0 0 0 0 0 0 1.4578 -9.8031 0.8412 Cl 0 0 0 0 0 0 3.5388 -4.9809 0.2618 C 0 0 0 0 0 0 4.7878 -4.5240 0.2374 N 0 0 0 0 0 0 5.6081 -5.6778 0.4111 O 0 0 0 0 0 0 2.4095 -4.2146 0.1352 O 0 0 0 0 0 0 2.6204 -2.8262 -0.0804 C 0 0 0 0 0 0 1.2573 -2.1399 -0.2577 C 0 0 1 0 0 0 0.5588 -2.5230 0.4881 H 0 0 0 0 0 0 1.3769 -0.6147 -0.1175 C 0 0 0 0 0 0 0.0875 -0.0526 0.0601 O 0 0 0 0 0 0 -0.0265 1.2645 0.1562 C 0 0 0 0 0 0 0.8972 2.0683 0.1287 O 0 0 0 0 0 0 -1.3471 1.5786 0.2920 N 0 0 0 0 0 0 0.7848 -2.4310 -1.5622 O 0 0 0 0 0 0 4.2925 -10.1435 0.9634 H 0 0 0 0 0 0 6.1775 -8.4854 0.7962 H 0 0 0 0 0 0 1.4114 -6.9493 0.4612 H 0 0 0 0 0 0 3.2637 -2.6465 -0.9442 H 0 0 0 0 0 0 3.1267 -2.4158 0.7954 H 0 0 0 0 0 0 1.8778 -0.1776 -0.9828 H 0 0 0 0 0 0 1.9769 -0.3688 0.7603 H 0 0 0 0 0 0 -2.0129 0.8240 0.2820 H 0 0 0 0 0 0 -1.5833 2.5540 0.3695 H 0 0 0 0 0 0 1.3645 -2.0373 -2.1960 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00004302 > 13_S_20_15_12_14 > -38.1489 > 3.91448e-05 > 1 > 13_S_20_15_12_14 > 13_S_20_15_12_14 > ZINC00004302-7 $$$$ ZINC00005088 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.1393 1.2890 0.2038 C 0 0 0 0 0 0 0.9929 2.1219 0.1131 C 0 0 0 0 0 0 2.2633 1.5640 -0.1333 C 0 0 0 0 0 0 2.4023 0.1677 -0.2871 C 0 0 0 0 0 0 1.2674 -0.6623 -0.2012 C 0 0 0 0 0 0 -0.0020 -0.1037 0.0455 C 0 0 0 0 0 0 3.9759 -0.5730 -0.5995 S 0 0 0 0 0 0 5.2568 0.5928 -0.0528 C 0 0 0 0 0 0 6.6155 -0.0840 -0.0649 C 0 0 0 0 0 0 7.2156 -0.4932 -1.2728 C 0 0 0 0 0 0 8.4211 -1.0862 -1.3200 N 0 0 0 0 0 0 9.0533 -1.2901 -0.1408 C 0 0 0 0 0 0 8.4276 -0.8655 1.0796 C 0 0 0 0 0 0 7.2145 -0.2633 1.1245 N 0 0 0 0 0 0 9.1853 -1.1318 2.2373 C 0 0 0 0 0 0 10.3755 -1.7301 2.2475 N 0 0 0 0 0 0 10.8320 -2.0661 1.0428 C 0 0 0 0 0 0 10.2567 -1.8863 -0.1406 N 0 0 0 0 0 0 12.0170 -2.6605 1.0190 N 0 0 0 0 0 0 8.7142 -0.7821 3.4433 N 0 0 0 0 0 0 -1.1133 1.7180 0.3924 H 0 0 0 0 0 0 0.8862 3.1907 0.2303 H 0 0 0 0 0 0 3.1147 2.2215 -0.2076 H 0 0 0 0 0 0 1.3714 -1.7309 -0.3228 H 0 0 0 0 0 0 -0.8692 -0.7446 0.1125 H 0 0 0 0 0 0 5.2785 1.4592 -0.7137 H 0 0 0 0 0 0 5.0204 0.9463 0.9518 H 0 0 0 0 0 0 6.7176 -0.3476 -2.2203 H 0 0 0 0 0 0 12.4314 -2.9353 0.1434 H 0 0 0 0 0 0 12.5273 -2.8229 1.8715 H 0 0 0 0 0 0 9.1371 -1.1719 4.2696 H 0 0 0 0 0 0 7.7472 -0.4952 3.4924 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00005088 > -50.7955 > 0.000122001 > 1 > ZINC00005088-8 $$$$ ZINC00005088 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.1346 1.3582 -0.2294 C 0 0 0 0 0 0 0.9469 2.0960 0.2901 C 0 0 0 0 0 0 2.2014 1.4799 0.4694 C 0 0 0 0 0 0 2.3749 0.1223 0.1252 C 0 0 0 0 0 0 1.2901 -0.6158 -0.3871 C 0 0 0 0 0 0 0.0367 0.0015 -0.5664 C 0 0 0 0 0 0 3.9334 -0.6824 0.3347 S 0 0 0 0 0 0 5.2218 0.5811 0.1498 C 0 0 0 0 0 0 6.5754 -0.1001 0.0632 C 0 0 0 0 0 0 7.0421 -0.6394 -1.1531 C 0 0 0 0 0 0 8.2238 -1.2757 -1.2555 N 0 0 0 0 0 0 8.9517 -1.3965 -0.1285 C 0 0 0 0 0 0 8.4680 -0.8447 1.1025 C 0 0 0 0 0 0 7.2883 -0.1907 1.2014 N 0 0 0 0 0 0 9.3148 -1.0415 2.2136 C 0 0 0 0 0 0 10.4880 -1.6843 2.1737 N 0 3 0 0 0 0 10.8192 -2.1453 0.9601 C 0 0 0 0 0 0 11.9769 -2.8001 0.8288 N 0 0 0 0 0 0 8.9368 -0.5572 3.4105 N 0 0 0 0 0 0 -1.0974 1.8311 -0.3650 H 0 0 0 0 0 0 0.8108 3.1347 0.5554 H 0 0 0 0 0 0 3.0127 2.0587 0.8815 H 0 0 0 0 0 0 1.4172 -1.6573 -0.6447 H 0 0 0 0 0 0 -0.7939 -0.5665 -0.9607 H 0 0 0 0 0 0 5.0393 1.1621 -0.7550 H 0 0 0 0 0 0 5.1960 1.2678 0.9964 H 0 0 0 0 0 0 6.4528 -0.5721 -2.0571 H 0 0 0 0 0 0 12.2333 -3.1558 -0.0822 H 0 0 0 0 0 0 12.6201 -2.9780 1.5847 H 0 0 0 0 0 0 9.4117 -0.6970 4.2901 H 0 0 0 0 0 0 8.0286 -0.1034 3.4575 H 0 0 0 0 0 0 10.1320 -2.0381 -0.1738 N 0 0 0 0 0 0 11.0668 -1.8028 2.9987 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 32 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 16 1 M END > ZINC00005088 > -0.606727 > 0.000103726 > 1 > ZINC00005088-9 $$$$ ZINC00006272 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.6882 3.5001 0.9214 C 0 0 0 0 0 0 0.9326 2.2040 0.6974 N 0 0 0 0 0 0 -0.0216 1.4376 0.1304 C 0 0 0 0 0 0 -1.2615 2.0257 -0.2133 C 0 0 0 0 0 0 -1.3781 3.4087 0.0873 C 0 0 0 0 0 0 -0.4222 4.1970 0.6593 N 0 0 0 0 0 0 -2.6515 3.7630 -0.3239 N 0 0 0 0 0 0 -3.1965 2.6056 -0.8435 C 0 0 0 0 0 0 -2.4273 1.5495 -0.7976 N 0 0 0 0 0 0 -3.2552 5.0642 -0.2447 C 0 0 1 0 0 0 -2.5472 5.7428 -0.7283 H 0 0 0 0 0 0 -4.6816 5.3411 -0.7484 C 0 0 0 0 0 0 -4.7945 6.4272 0.3308 C 0 0 2 0 0 0 -3.7178 5.6419 1.1069 C 0 0 2 0 0 0 -4.2002 4.8365 1.6655 H 0 0 0 0 0 0 -2.7389 6.3803 2.0120 C 0 0 0 0 0 0 -3.4171 6.8112 3.1776 O 0 0 0 0 0 0 -6.1323 6.7277 1.0005 C 0 0 0 0 0 0 -7.1450 6.8773 0.0222 O 0 0 0 0 0 0 -4.2773 7.5635 -0.1499 F 0 0 0 0 0 0 0.2532 0.1487 -0.0832 N 0 0 0 0 0 0 1.4985 4.0557 1.3738 H 0 0 0 0 0 0 -4.1918 2.5622 -1.2635 H 0 0 0 0 0 0 -4.7540 5.7135 -1.7706 H 0 0 0 0 0 0 -5.3833 4.5253 -0.5710 H 0 0 0 0 0 0 -1.9179 5.7260 2.3055 H 0 0 0 0 0 0 -2.2976 7.2371 1.5009 H 0 0 0 0 0 0 -2.7964 7.2555 3.7372 H 0 0 0 0 0 0 -6.4163 5.9231 1.6797 H 0 0 0 0 0 0 -6.0614 7.6350 1.6023 H 0 0 0 0 0 0 -7.9122 7.2415 0.4367 H 0 0 0 0 0 0 1.1538 -0.2183 0.1768 H 0 0 0 0 0 0 -0.4567 -0.4275 -0.5109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00006272 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > 7.67954 > 6.3542e-05 > 1 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > ZINC00006272-10 $$$$ ZINC00009129 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.7052 1.6226 -2.6676 C 0 0 0 0 0 0 -0.3906 2.2493 -1.3158 C 0 0 0 0 0 0 -0.3755 3.6046 -1.2058 C 0 0 0 0 0 0 -0.0982 4.2931 0.0562 C 0 0 0 0 0 0 -0.0689 5.5154 0.2039 O 0 0 0 0 0 0 0.1262 3.4572 1.0922 N 0 0 0 0 0 0 0.1264 2.0643 1.0382 C 0 0 0 0 0 0 -0.1144 1.4243 -0.1274 C 0 0 0 0 0 0 -0.1083 -0.0573 -0.1958 C 0 0 0 0 0 0 0.7891 -0.6517 -0.8813 N 0 0 0 0 0 0 0.7996 -2.0488 -0.9590 C 0 0 0 0 0 0 0.1839 -2.6867 -2.0562 C 0 0 0 0 0 0 0.1919 -4.0912 -2.1606 C 0 0 0 0 0 0 0.8253 -4.8668 -1.1706 C 0 0 0 0 0 0 1.4566 -4.2384 -0.0799 C 0 0 0 0 0 0 1.4492 -2.8339 0.0252 C 0 0 0 0 0 0 2.0645 -2.2355 1.0539 N 0 0 0 0 0 0 -1.2084 -0.7693 0.5819 C 0 0 0 0 0 0 0.3962 1.5143 2.2328 O 0 0 0 0 0 0 0.3957 4.0886 2.3295 O 0 0 0 0 0 0 -1.5156 0.8986 -2.5779 H 0 0 0 0 0 0 -1.0067 2.3682 -3.4040 H 0 0 0 0 0 0 0.1726 1.1049 -3.0567 H 0 0 0 0 0 0 -0.5770 4.2172 -2.0716 H 0 0 0 0 0 0 -0.2972 -2.0952 -2.8209 H 0 0 0 0 0 0 -0.2855 -4.5721 -3.0019 H 0 0 0 0 0 0 0.8323 -5.9440 -1.2490 H 0 0 0 0 0 0 1.9426 -4.8421 0.6722 H 0 0 0 0 0 0 2.1967 -1.2431 0.9067 H 0 0 0 0 0 0 2.8628 -2.7018 1.4543 H 0 0 0 0 0 0 -1.7636 -1.4447 -0.0686 H 0 0 0 0 0 0 -0.7752 -1.3464 1.3993 H 0 0 0 0 0 0 -1.9125 -0.0547 1.0077 H 0 0 0 0 0 0 0.5343 2.2470 2.8228 H 0 0 0 0 0 0 0.3485 5.0066 2.0746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00009129 > 27.4494 > 0.000116378 > 1 > ZINC00009129-11 $$$$ ZINC00009631 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.6844 3.2625 -7.5624 C 0 0 0 0 0 0 -3.5654 2.0420 -6.8751 C 0 0 0 0 0 0 -3.9426 1.9363 -5.5189 C 0 0 0 0 0 0 -4.4489 3.0789 -4.8317 C 0 0 0 0 0 0 -4.5685 4.2917 -5.5449 C 0 0 0 0 0 0 -4.1876 4.3902 -6.8949 C 0 0 0 0 0 0 -4.3424 5.8902 -7.7316 Cl 0 0 0 0 0 0 -4.9180 3.1237 -3.5079 N 0 0 0 0 0 0 -4.5205 2.3517 -2.5523 C 0 0 0 0 0 0 -3.5255 1.2851 -2.5663 C 0 0 0 0 0 0 -2.8540 0.9392 -1.4364 C 0 0 0 0 0 0 -1.9903 -0.1428 -1.3916 N 0 0 0 0 0 0 -1.7880 -0.9302 -2.5386 C 0 0 0 0 0 0 -1.0216 -1.8893 -2.5229 O 0 0 0 0 0 0 -2.4648 -0.5779 -3.6714 N 0 0 0 0 0 0 -3.2658 0.4654 -3.7352 C 0 0 0 0 0 0 -3.7763 0.7374 -4.9403 N 0 0 0 0 0 0 -1.2884 -0.4210 -0.1360 C 0 0 0 0 0 0 0.0485 0.3304 -0.0852 C 0 0 0 0 0 0 -0.1880 1.6646 0.3235 O 0 0 0 0 0 0 -5.1651 2.5734 -1.3480 N 0 0 0 0 0 0 -3.3901 3.3349 -8.5990 H 0 0 0 0 0 0 -3.1698 1.1861 -7.4021 H 0 0 0 0 0 0 -4.9639 5.1663 -5.0497 H 0 0 0 0 0 0 -2.9782 1.5085 -0.5268 H 0 0 0 0 0 0 -3.7024 -0.0497 -5.5650 H 0 0 0 0 0 0 -1.0982 -1.4931 -0.0563 H 0 0 0 0 0 0 -1.9074 -0.1794 0.7290 H 0 0 0 0 0 0 0.5635 0.3010 -1.0473 H 0 0 0 0 0 0 0.7090 -0.1405 0.6443 H 0 0 0 0 0 0 0.6352 2.1316 0.3118 H 0 0 0 0 0 0 -5.0663 2.0097 -0.5184 H 0 0 0 0 0 0 -5.8822 3.2790 -1.2665 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00009631 > 8.30266 > 6.13908e-05 > 1 > ZINC00009631-12 $$$$ ZINC00009634 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.9522 1.4016 0.2087 C 0 0 0 0 0 0 1.0350 2.7390 0.6288 C 0 0 0 0 0 0 -0.0663 3.5960 0.4528 C 0 0 0 0 0 0 -1.2683 3.1414 -0.1316 C 0 0 0 0 0 0 -1.3427 1.7831 -0.5611 C 0 0 0 0 0 0 -0.2319 0.9301 -0.3844 C 0 0 0 0 0 0 -2.4383 1.2404 -1.1162 N 0 0 0 0 0 0 -3.7080 1.3756 -0.7216 C 0 0 0 0 0 0 -4.2453 2.6291 -0.2271 C 0 0 0 0 0 0 -5.5153 2.5868 0.2563 C 0 0 0 0 0 0 -6.2653 1.4199 0.2632 N 0 0 0 0 0 0 -5.7282 0.2404 -0.2860 C 0 0 0 0 0 0 -6.3949 -0.7898 -0.3420 O 0 0 0 0 0 0 -4.4494 0.2883 -0.7604 N 0 0 0 0 0 0 -7.6215 1.4377 0.8255 C 0 0 0 0 0 0 -8.6943 1.3950 -0.2774 C 0 0 0 0 0 0 -9.0664 0.0569 -0.5135 O 0 0 0 0 0 0 -3.5266 3.8927 -0.3404 C 0 0 0 0 0 0 -2.2582 4.1258 -0.2896 N 0 0 0 0 0 0 -4.2984 5.0202 -0.5602 N 0 0 0 0 0 0 1.7941 0.7376 0.3412 H 0 0 0 0 0 0 1.9427 3.1111 1.0817 H 0 0 0 0 0 0 0.0158 4.6257 0.7697 H 0 0 0 0 0 0 -0.2811 -0.1035 -0.6949 H 0 0 0 0 0 0 -2.2905 0.3956 -1.6448 H 0 0 0 0 0 0 -5.9740 3.4835 0.6455 H 0 0 0 0 0 0 -7.7507 0.6166 1.5343 H 0 0 0 0 0 0 -7.7636 2.3428 1.4167 H 0 0 0 0 0 0 -9.5871 1.9334 0.0431 H 0 0 0 0 0 0 -8.3504 1.8645 -1.2002 H 0 0 0 0 0 0 -8.2625 -0.4585 -0.5861 H 0 0 0 0 0 0 -3.8560 5.9180 -0.6947 H 0 0 0 0 0 0 -5.2700 5.0174 -0.8268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00009634 > 10.8317 > 0.000104471 > 1 > ZINC00009634-13 $$$$ ZINC00012218 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5649 5.0718 5.4793 C 0 0 0 0 0 0 0.4948 4.5446 6.7073 N 0 0 0 0 0 0 0.2517 3.2255 6.8494 C 0 0 0 0 0 0 0.0770 2.4299 5.6926 C 0 0 0 0 0 0 0.1747 3.1279 4.4598 C 0 0 0 0 0 0 0.4249 4.4588 4.2998 N 0 0 0 0 0 0 -0.0303 2.1701 3.4820 N 0 0 0 0 0 0 -0.2162 0.9875 4.1729 C 0 0 0 0 0 0 -0.1680 1.0807 5.4754 N 0 0 0 0 0 0 -0.0018 2.3784 2.0389 C 0 0 1 0 0 0 -0.3293 3.3990 1.8301 H 0 0 0 0 0 0 1.4090 2.1690 1.4627 C 0 0 0 0 0 0 1.1905 1.6394 0.0405 C 0 0 2 0 0 0 0.9581 2.5012 -0.5895 H 0 0 0 0 0 0 -0.0674 0.7679 0.1725 C 0 0 1 0 0 0 0.1960 -0.2278 0.5319 H 0 0 0 0 0 0 -0.9044 1.4587 1.2330 C 0 0 0 0 0 0 -2.2360 1.3414 1.4042 C 0 0 0 0 0 0 -3.0219 0.5206 0.6876 F 0 0 0 0 0 0 -2.9177 2.0057 2.3528 F 0 0 0 0 0 0 -0.7114 0.6698 -1.0786 O 0 0 0 0 0 0 2.4134 0.9085 -0.5418 C 0 0 0 0 0 0 2.1375 0.5083 -1.8714 O 0 0 0 0 0 0 0.1905 2.7287 8.0871 N 0 0 0 0 0 0 0.7602 6.1349 5.4369 H 0 0 0 0 0 0 -0.3915 0.0407 3.6808 H 0 0 0 0 0 0 1.9497 1.4257 2.0507 H 0 0 0 0 0 0 1.9983 3.0870 1.4794 H 0 0 0 0 0 0 -0.0223 0.5390 -1.7253 H 0 0 0 0 0 0 3.2808 1.5705 -0.5417 H 0 0 0 0 0 0 2.6715 0.0344 0.0581 H 0 0 0 0 0 0 2.9268 0.1518 -2.2567 H 0 0 0 0 0 0 0.3122 3.3427 8.8756 H 0 0 0 0 0 0 -0.0020 1.7443 8.1998 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC00012218 > 10_S_7_17_12_11 > 13_S_15_22_12_14 > 15_S_21_17_13_16 > 24.9793 > 9.45467e-05 > 1 > 10_S_7_17_12_11 > 13_S_15_22_12_14 > 15_S_21_17_13_16 > 10_S_7_17_12_11 > 13_S_15_22_12_14 > 15_S_21_17_13_16 > ZINC00012218-14 $$$$ ZINC00012222 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2360 -0.4134 0.5995 C 0 0 0 0 0 0 3.3268 0.3275 0.9405 C 0 0 0 0 0 0 2.2303 1.2224 1.3759 C 0 0 1 0 0 0 1.7453 0.7122 2.2103 H 0 0 0 0 0 0 2.6695 2.6390 1.8216 C 0 0 2 0 0 0 1.9069 3.0049 2.5138 H 0 0 0 0 0 0 2.5611 3.4948 0.5547 C 0 0 0 0 0 0 1.2474 3.0084 -0.0620 C 0 0 2 0 0 0 0.4442 3.4880 0.5025 H 0 0 0 0 0 0 1.2274 1.4896 0.2229 C 0 0 2 0 0 0 1.5023 0.9393 -0.6801 H 0 0 0 0 0 0 -0.0840 1.1033 0.5723 O 0 0 0 0 0 0 1.0874 3.3751 -1.5473 C 0 0 0 0 0 0 -0.1919 2.9732 -1.9991 O 0 0 0 0 0 0 3.9472 2.7275 2.5302 N 0 0 0 0 0 0 5.2154 2.8913 2.0049 C 0 0 0 0 0 0 6.1928 2.9090 2.8723 N 0 0 0 0 0 0 5.5456 2.7203 4.0856 C 0 0 0 0 0 0 4.1434 2.5981 3.8951 C 0 0 0 0 0 0 3.2107 2.3984 4.8697 N 0 0 0 0 0 0 3.7753 2.3260 6.0786 C 0 0 0 0 0 0 5.0700 2.4263 6.4021 N 0 0 0 0 0 0 5.9816 2.6234 5.4280 C 0 0 0 0 0 0 7.2659 2.7165 5.7814 N 0 0 0 0 0 0 5.0256 -1.0740 0.3183 H 0 0 0 0 0 0 3.3838 3.2962 -0.1316 H 0 0 0 0 0 0 2.5463 4.5632 0.7732 H 0 0 0 0 0 0 -0.6527 1.4096 -0.1248 H 0 0 0 0 0 0 1.1881 4.4532 -1.6808 H 0 0 0 0 0 0 1.8591 2.8985 -2.1539 H 0 0 0 0 0 0 -0.3119 3.2672 -2.8915 H 0 0 0 0 0 0 5.4042 2.9890 0.9461 H 0 0 0 0 0 0 3.0958 2.1654 6.9047 H 0 0 0 0 0 0 7.5203 2.6369 6.7521 H 0 0 0 0 0 0 7.9529 2.8613 5.0565 H 0 0 0 0 0 0 1 2 3 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00012222 > 3_S_10_5_2_4 > 5_S_15_3_7_6 > 8_S_10_13_7_9 > 10_R_12_8_3_11 > 25.3952 > 8.57293e-05 > 1 > 3_S_10_5_2_4 > 5_S_15_3_7_6 > 8_S_10_13_7_9 > 10_R_12_8_3_11 > 3_S_10_5_2_4 > 5_S_15_3_7_6 > 8_S_10_13_7_9 > 10_R_12_8_3_11 > ZINC00012222-15 $$$$ ZINC00013660 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.0567 1.3866 0.3082 C 0 0 0 0 0 0 0.2059 -0.0088 0.4354 C 0 0 0 0 0 0 1.4325 -0.6124 0.0962 C 0 0 0 0 0 0 2.5055 0.1645 -0.3828 C 0 0 0 0 0 0 2.3541 1.5598 -0.5091 C 0 0 0 0 0 0 1.1306 2.1696 -0.1631 C 0 0 0 0 0 0 0.9870 3.4936 -0.2862 N 0 0 0 0 0 0 1.6032 -2.3907 0.2023 S 0 0 0 0 0 0 3.0354 -2.6997 0.3402 O 0 0 0 0 0 0 0.6510 -2.8746 1.2132 O 0 0 0 0 0 0 1.0463 -2.9719 -1.4539 C 0 0 0 0 0 0 1.0144 -4.4691 -1.5743 C 0 0 0 0 0 0 1.8238 -5.4038 -0.9709 C 0 0 0 0 0 0 1.4220 -7.0327 -1.4430 S 0 0 0 0 0 0 0.1664 -6.3719 -2.4737 C 0 0 0 0 0 0 0.0796 -5.0448 -2.4441 N 0 0 0 0 0 0 -0.6502 -7.1690 -3.2416 N 0 0 0 0 0 0 -0.8852 1.8446 0.5743 H 0 0 0 0 0 0 -0.6105 -0.6172 0.7977 H 0 0 0 0 0 0 3.4401 -0.3113 -0.6433 H 0 0 0 0 0 0 3.1820 2.1515 -0.8725 H 0 0 0 0 0 0 0.1725 3.9651 0.0814 H 0 0 0 0 0 0 1.7793 4.0867 -0.4892 H 0 0 0 0 0 0 0.0546 -2.5554 -1.6175 H 0 0 0 0 0 0 1.7145 -2.5381 -2.1938 H 0 0 0 0 0 0 2.6281 -5.2367 -0.2669 H 0 0 0 0 0 0 -1.4872 -6.7499 -3.6146 H 0 0 0 0 0 0 -0.7050 -8.1509 -3.0209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00013660 > -22.1058 > 2.98672e-05 > 1 > ZINC00013660-16 $$$$ ZINC00016954 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.8993 4.8277 -3.4773 C 0 0 0 0 0 0 7.1293 4.8796 -2.2983 C 0 0 0 0 0 0 5.8557 4.2786 -2.2523 C 0 0 0 0 0 0 5.3517 3.6246 -3.3979 C 0 0 0 0 0 0 6.1218 3.5718 -4.5772 C 0 0 0 0 0 0 7.3969 4.1726 -4.6202 C 0 0 0 0 0 0 8.1902 4.1162 -5.8383 C 0 0 0 0 0 0 8.8206 4.0713 -6.8069 N 0 0 0 0 0 0 4.9334 4.3800 -0.7449 S 0 0 0 0 0 0 3.3934 3.4141 -0.8864 C 0 0 2 0 0 0 2.8973 3.7480 -1.7987 H 0 0 0 0 0 0 2.4549 3.7555 0.2992 C 0 0 2 0 0 0 2.9255 3.4498 1.2353 H 0 0 0 0 0 0 1.0575 3.1004 0.1790 C 0 0 1 0 0 0 0.5314 3.5075 -0.6866 H 0 0 0 0 0 0 1.1128 1.5644 0.0825 C 0 0 2 0 0 0 1.5838 1.1550 0.9791 H 0 0 0 0 0 0 1.8910 1.0998 -1.1541 C 0 0 0 0 0 0 3.6221 1.6159 -1.0353 S 0 0 0 0 0 0 -0.2219 1.0859 0.0204 O 0 0 0 0 0 0 0.2866 3.3447 1.3376 O 0 0 0 0 0 0 2.2867 5.1635 0.3112 O 0 0 0 0 0 0 8.8756 5.2912 -3.5007 H 0 0 0 0 0 0 7.5185 5.3820 -1.4244 H 0 0 0 0 0 0 4.3824 3.1532 -3.3943 H 0 0 0 0 0 0 5.7312 3.0668 -5.4495 H 0 0 0 0 0 0 1.8632 0.0135 -1.2427 H 0 0 0 0 0 0 1.4528 1.5088 -2.0657 H 0 0 0 0 0 0 -0.2151 0.1470 0.1419 H 0 0 0 0 0 0 -0.4684 2.7765 1.2413 H 0 0 0 0 0 0 3.1474 5.5478 0.4026 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00016954 > 10_R_9_19_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_20_18_14_17 > 23.7666 > 9.48484e-05 > 1 > 10_R_9_19_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_20_18_14_17 > 10_R_9_19_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_20_18_14_17 > ZINC00016954-17 $$$$ ZINC00017662 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.1252 -2.7743 1.1360 C 0 0 0 0 0 0 -2.4061 -3.3513 1.2386 C 0 0 0 0 0 0 -3.0304 -3.8913 0.0977 C 0 0 0 0 0 0 -2.3716 -3.8554 -1.1463 C 0 0 0 0 0 0 -1.0909 -3.2780 -1.2496 C 0 0 0 0 0 0 -0.4603 -2.7256 -0.1111 C 0 0 0 0 0 0 0.8963 -2.1202 -0.2225 C 0 0 0 0 0 0 1.7359 -2.7128 -0.9979 N 0 0 0 0 0 0 3.0447 -2.1569 -1.3327 N 0 0 0 0 0 0 3.9094 -1.8948 -0.4158 C 0 0 0 0 0 0 3.5435 -1.8730 1.0636 C 0 0 0 0 0 0 2.4747 -0.8154 1.2905 C 0 0 0 0 0 0 1.2256 -0.9184 0.6056 C 0 0 0 0 0 0 0.2668 0.1174 0.7514 C 0 0 0 0 0 0 0.5736 1.2043 1.5830 C 0 0 0 0 0 0 1.7750 1.2876 2.2515 C 0 0 0 0 0 0 2.7558 0.2936 2.1264 C 0 0 0 0 0 0 1.8126 2.4311 2.9802 O 0 0 0 0 0 0 0.5863 3.0752 2.7471 C 0 0 0 0 0 0 -0.1849 2.2913 1.8729 O 0 0 0 0 0 0 5.3352 -1.5011 -0.7652 C 0 0 0 0 0 0 6.1978 -1.2116 0.0590 O 0 0 0 0 0 0 5.5676 -1.5028 -2.0757 N 0 0 0 0 0 0 -4.2476 -4.4395 0.1961 N 0 0 0 0 0 0 -0.6576 -2.3717 2.0228 H 0 0 0 0 0 0 -2.8997 -3.3750 2.1992 H 0 0 0 0 0 0 -2.8370 -4.2679 -2.0294 H 0 0 0 0 0 0 -0.5926 -3.2585 -2.2086 H 0 0 0 0 0 0 3.1790 -2.8552 1.3651 H 0 0 0 0 0 0 4.4128 -1.6709 1.6894 H 0 0 0 0 0 0 -0.6869 0.0756 0.2455 H 0 0 0 0 0 0 3.7002 0.3918 2.6421 H 0 0 0 0 0 0 0.0545 3.2035 3.6906 H 0 0 0 0 0 0 0.7665 4.0531 2.2990 H 0 0 0 0 0 0 4.7875 -1.7575 -2.6684 H 0 0 0 0 0 0 6.4752 -1.2588 -2.4320 H 0 0 0 0 0 0 -4.6656 -4.9263 -0.5837 H 0 0 0 0 0 0 -4.6915 -4.5737 1.0929 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 13 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 21 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 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 31 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 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00017662 > 49.1777 > 7.55175e-05 > 1 > ZINC00017662-18 $$$$ ZINC00019883 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.2659 -4.7974 0.8250 C 0 0 0 0 0 0 3.5128 -6.1885 0.8602 C 0 0 0 0 0 0 2.6420 -7.0258 0.1481 C 0 0 0 0 0 0 1.5784 -6.5204 -0.5684 C 0 0 0 0 0 0 1.3098 -5.1432 -0.6202 C 0 0 0 0 0 0 2.1675 -4.2652 0.0981 C 0 0 0 0 0 0 2.0123 -2.8515 0.1101 N 0 0 0 0 0 0 0.9550 -2.1044 -0.2507 C 0 0 0 0 0 0 -0.1476 -2.5460 -0.5666 O 0 0 0 0 0 0 1.1624 -0.6238 -0.1271 C 0 0 0 0 0 0 0.0668 0.2076 0.2085 C 0 0 0 0 0 0 0.2408 1.6015 0.3144 C 0 0 0 0 0 0 1.5053 2.1626 0.0802 C 0 0 0 0 0 0 2.5935 1.3504 -0.2680 C 0 0 0 0 0 0 2.4290 -0.0412 -0.3818 C 0 0 0 0 0 0 3.7914 1.9512 -0.4894 O 0 0 0 0 0 0 1.6569 3.5097 0.1905 O 0 0 0 0 0 0 -0.7918 2.4351 0.6407 O 0 0 0 0 0 0 0.9081 -7.5393 -1.1642 O 0 0 0 0 0 0 1.5843 -8.7133 -0.7941 C 0 0 0 0 0 0 2.6728 -8.3767 0.0278 O 0 0 0 0 0 0 3.9302 -4.1421 1.3694 H 0 0 0 0 0 0 4.3439 -6.5985 1.4144 H 0 0 0 0 0 0 0.4715 -4.7951 -1.2043 H 0 0 0 0 0 0 2.7945 -2.3233 0.4609 H 0 0 0 0 0 0 -0.9026 -0.2387 0.3822 H 0 0 0 0 0 0 3.2767 -0.6429 -0.6755 H 0 0 0 0 0 0 3.6410 2.8824 -0.3645 H 0 0 0 0 0 0 0.7937 3.8349 0.4222 H 0 0 0 0 0 0 -1.6155 1.9807 0.7423 H 0 0 0 0 0 0 1.9439 -9.2253 -1.6874 H 0 0 0 0 0 0 0.9044 -9.3706 -0.2507 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00019883 > -13.3705 > 8.27139e-05 > 1 > ZINC00019883-19 $$$$ ZINC00022747 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.9531 5.7696 -4.9025 C 0 0 0 0 0 0 -4.2782 5.6620 -6.1289 C 0 0 0 0 0 0 -2.9529 5.1915 -6.1575 C 0 0 0 0 0 0 -2.2759 4.8232 -4.9703 C 0 0 0 0 0 0 -2.9718 4.9235 -3.7247 C 0 0 0 0 0 0 -4.3032 5.4015 -3.7113 C 0 0 0 0 0 0 -2.3543 4.5218 -2.3795 C 0 0 0 0 0 0 -2.0088 3.0422 -2.2160 C 0 0 0 0 0 0 -1.1051 2.6898 -1.0491 C 0 0 0 0 0 0 -0.6966 3.5375 -0.2472 O 0 0 0 0 0 0 -0.7983 1.3699 -0.9698 N 0 0 0 0 0 0 -1.3043 0.4145 -1.8756 C 0 0 0 0 0 0 -2.0908 0.7296 -2.8622 N 0 0 0 0 0 0 -2.4565 2.1511 -3.0266 N 0 0 0 0 0 0 -0.9022 -0.8754 -1.6227 N 0 0 0 0 0 0 0.0738 0.9653 0.0569 N 0 0 0 0 0 0 -0.8773 4.3476 -5.0865 N 0 3 0 0 0 0 -0.5540 3.7690 -6.1190 O 0 0 0 0 0 0 -0.0898 4.5859 -4.1763 O 0 5 0 0 0 0 -5.9725 6.1277 -4.8752 H 0 0 0 0 0 0 -4.7754 5.9378 -7.0479 H 0 0 0 0 0 0 -2.4433 5.1136 -7.1073 H 0 0 0 0 0 0 -4.8458 5.4809 -2.7801 H 0 0 0 0 0 0 -3.0369 4.7853 -1.5715 H 0 0 0 0 0 0 -1.4670 5.1299 -2.2022 H 0 0 0 0 0 0 -0.3587 -1.1150 -0.8084 H 0 0 0 0 0 0 -1.2107 -1.6601 -2.1741 H 0 0 0 0 0 0 1.0128 0.9058 -0.3310 H 0 0 0 0 0 0 0.0829 1.7121 0.7522 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00022747 > 38.338 > 5.59322e-05 > 1 > ZINC00022747-20 $$$$ ZINC00024545 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.7369 5.7746 0.2582 C 0 0 0 0 0 0 -2.0991 4.5437 -0.3573 C 0 0 0 0 0 0 -1.2721 3.5824 0.1588 C 0 0 0 0 0 0 -0.4408 4.1453 1.0884 O 0 0 0 0 0 0 -0.7272 5.4755 1.1271 C 0 0 0 0 0 0 -1.2443 2.1202 -0.0948 C 0 0 0 0 0 0 -2.3123 1.5467 -0.3117 O 0 0 0 0 0 0 -0.0615 1.4587 -0.0842 N 0 0 0 0 0 0 1.2763 2.0563 -0.0629 C 0 0 0 0 0 0 1.9685 1.7100 1.2637 C 0 0 0 0 0 0 2.0051 0.2634 1.5067 N 0 0 0 0 0 0 0.7313 -0.4354 1.2813 C 0 0 0 0 0 0 0.0141 -0.0033 -0.0130 C 0 0 0 0 0 0 3.0003 -0.3169 2.2261 C 0 0 0 0 0 0 4.3360 0.1097 2.1150 C 0 0 0 0 0 0 5.2647 -0.5599 2.9150 C 0 0 0 0 0 0 4.9196 -1.5479 3.7453 N 0 0 0 0 0 0 3.6374 -1.8674 3.7551 C 0 0 0 0 0 0 2.6612 -1.3197 3.0580 N 0 0 0 0 0 0 3.2795 -2.8778 4.5916 N 0 0 0 0 0 0 6.5603 -0.2406 2.8920 N 0 0 0 0 0 0 -2.1699 6.7513 0.0957 H 0 0 0 0 0 0 -2.8745 4.3675 -1.0891 H 0 0 0 0 0 0 -0.1370 6.0570 1.8214 H 0 0 0 0 0 0 1.8538 1.6425 -0.8908 H 0 0 0 0 0 0 1.2794 3.1314 -0.2361 H 0 0 0 0 0 0 1.4328 2.1783 2.0909 H 0 0 0 0 0 0 2.9641 2.1496 1.2688 H 0 0 0 0 0 0 0.0873 -0.2535 2.1428 H 0 0 0 0 0 0 0.8963 -1.5137 1.2455 H 0 0 0 0 0 0 -0.9655 -0.4825 -0.0572 H 0 0 0 0 0 0 0.5617 -0.3702 -0.8818 H 0 0 0 0 0 0 4.6376 0.8902 1.4376 H 0 0 0 0 0 0 2.2988 -2.9578 4.7999 H 0 0 0 0 0 0 3.9468 -3.1258 5.3019 H 0 0 0 0 0 0 7.2030 -0.8298 3.3986 H 0 0 0 0 0 0 6.9463 0.3634 2.1854 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00024545 > -122.747 > 7.36079e-05 > 1 > ZINC00024545-21 $$$$ ZINC00024545 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.7467 5.7565 0.2825 C 0 0 0 0 0 0 -2.1205 4.5197 -0.3132 C 0 0 0 0 0 0 -1.2670 3.5686 0.1770 C 0 0 0 0 0 0 -0.4069 4.1424 1.0742 O 0 0 0 0 0 0 -0.7038 5.4712 1.1161 C 0 0 0 0 0 0 -1.2372 2.1059 -0.0691 C 0 0 0 0 0 0 -2.3061 1.5150 -0.2174 O 0 0 0 0 0 0 -0.0485 1.4546 -0.1172 N 0 0 0 0 0 0 1.2865 2.0562 -0.1039 C 0 0 0 0 0 0 1.9799 1.7172 1.2260 C 0 0 0 0 0 0 2.0058 0.2712 1.4970 N 0 0 0 0 0 0 0.7334 -0.4287 1.2522 C 0 0 0 0 0 0 0.0406 -0.0059 -0.0572 C 0 0 0 0 0 0 2.9919 -0.2996 2.2355 C 0 0 0 0 0 0 4.3298 0.0893 2.1121 C 0 0 0 0 0 0 5.2608 -0.5544 2.9219 C 0 0 0 0 0 0 4.8656 -1.5019 3.7833 N 0 3 0 0 0 0 3.5762 -1.8329 3.8520 C 0 0 0 0 0 0 3.1678 -2.8059 4.7244 N 0 0 0 0 0 0 6.5625 -0.2660 2.8794 N 0 0 0 0 0 0 -2.1944 6.7287 0.1305 H 0 0 0 0 0 0 -2.9214 4.3355 -1.0155 H 0 0 0 0 0 0 -0.0969 6.0656 1.7846 H 0 0 0 0 0 0 1.8620 1.6443 -0.9343 H 0 0 0 0 0 0 1.2819 3.1307 -0.2840 H 0 0 0 0 0 0 1.4476 2.2061 2.0441 H 0 0 0 0 0 0 2.9777 2.1529 1.2219 H 0 0 0 0 0 0 0.0674 -0.2369 2.0952 H 0 0 0 0 0 0 0.8930 -1.5079 1.2247 H 0 0 0 0 0 0 -0.9331 -0.4950 -0.1280 H 0 0 0 0 0 0 0.6076 -0.3625 -0.9182 H 0 0 0 0 0 0 4.6296 0.8363 1.3937 H 0 0 0 0 0 0 2.1785 -2.9862 4.8180 H 0 0 0 0 0 0 3.7930 -3.1993 5.4085 H 0 0 0 0 0 0 7.2661 -0.7196 3.4453 H 0 0 0 0 0 0 6.9338 0.4329 2.2474 H 0 0 0 0 0 0 2.6444 -1.2638 3.1056 N 0 0 0 0 0 0 5.5705 -1.9595 4.3606 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 37 2 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 1 17 1 M END > ZINC00024545 > -86.2655 > 8.42685e-05 > 1 > ZINC00024545-22 $$$$ ZINC00033102 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.3942 2.5716 5.6486 C 0 0 0 0 0 0 -2.8188 1.3452 6.0334 C 0 0 0 0 0 0 -1.5845 0.9434 5.4860 C 0 0 0 0 0 0 -0.9240 1.7612 4.5432 C 0 0 0 0 0 0 -1.4978 2.9992 4.1737 C 0 0 0 0 0 0 -2.7324 3.3997 4.7215 C 0 0 0 0 0 0 0.3224 1.3451 4.0184 N 0 0 0 0 0 0 0.6261 1.2353 2.7140 C 0 0 0 0 0 0 1.8681 0.7783 2.5946 N 0 0 0 0 0 0 2.2978 0.5926 3.8993 N 0 0 0 0 0 0 1.3711 0.9129 4.7548 N 0 0 0 0 0 0 -0.4622 1.5987 1.3663 S 0 0 0 0 0 0 0.6853 1.2919 -0.0211 C 0 0 0 0 0 0 0.0882 1.5307 -1.4081 C 0 0 0 0 0 0 0.8290 1.6672 -2.3798 O 0 0 0 0 0 0 -1.2469 1.5720 -1.5163 N 0 0 0 0 0 0 -1.8576 1.7639 -2.7545 N 0 0 0 0 0 0 -4.3403 2.8806 6.0707 H 0 0 0 0 0 0 -3.3220 0.7138 6.7520 H 0 0 0 0 0 0 -1.1427 0.0047 5.7901 H 0 0 0 0 0 0 -0.9930 3.6485 3.4728 H 0 0 0 0 0 0 -3.1700 4.3453 4.4343 H 0 0 0 0 0 0 1.0387 0.2612 0.0216 H 0 0 0 0 0 0 1.5600 1.9340 0.0893 H 0 0 0 0 0 0 -1.8225 1.4602 -0.6919 H 0 0 0 0 0 0 -1.9839 2.7624 -2.9100 H 0 0 0 0 0 0 -1.2090 1.4348 -3.4711 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00033102 > 15.272 > 0.000143097 > 1 > ZINC00033102-23 $$$$ ZINC00034166 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.3928 -0.5874 -0.8188 C 0 0 0 0 0 0 0.1209 0.0068 -0.7005 C 0 0 0 0 0 0 -0.0055 1.3279 -0.2323 C 0 0 0 0 0 0 1.1583 2.0731 0.0905 C 0 0 0 0 0 0 2.4259 1.4713 -0.0195 C 0 0 0 0 0 0 2.5546 0.1365 -0.4605 C 0 0 0 0 0 0 3.9201 -0.4735 -0.5857 C 0 0 0 0 0 0 4.8945 0.2087 -0.8982 O 0 0 0 0 0 0 3.9940 -1.7744 -0.2656 N 0 0 0 0 0 0 5.1382 -2.5011 -0.3102 N 0 0 0 0 0 0 5.0783 -3.7323 0.0516 C 0 0 0 0 0 0 6.2263 -4.6151 0.0507 C 0 0 0 0 0 0 6.0587 -5.9034 0.4509 C 0 0 0 0 0 0 7.1953 -6.8219 0.4617 C 0 0 0 0 0 0 7.1507 -8.0003 0.8035 O 0 0 0 0 0 0 8.4030 -6.2666 0.0414 N 0 0 0 0 0 0 9.2118 -6.8680 0.0347 H 0 0 0 0 0 0 8.5831 -4.9534 -0.3683 C 0 0 0 0 0 0 9.6748 -4.5314 -0.7256 O 0 0 0 0 0 0 7.4592 -4.1399 -0.3525 N 0 0 0 0 0 0 7.5681 -3.1761 -0.6460 H 0 0 0 0 0 0 1.0754 3.3778 0.5194 O 0 0 0 0 0 0 -0.1746 4.0041 0.2544 C 0 0 0 0 0 0 -1.3161 3.0626 0.6692 C 0 0 0 0 0 0 -1.2629 1.8742 -0.1128 O 0 0 0 0 0 0 1.4639 -1.5958 -1.1992 H 0 0 0 0 0 0 -0.7654 -0.5491 -0.9690 H 0 0 0 0 0 0 3.3088 2.0434 0.2301 H 0 0 0 0 0 0 3.1596 -2.2477 0.0425 H 0 0 0 0 0 0 4.1453 -4.1904 0.3855 H 0 0 0 0 0 0 5.0977 -6.2847 0.7684 H 0 0 0 0 0 0 -0.2279 4.9373 0.8150 H 0 0 0 0 0 0 -0.2454 4.2578 -0.8044 H 0 0 0 0 0 0 -1.2461 2.8123 1.7288 H 0 0 0 0 0 0 -2.2815 3.5444 0.5139 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00034166 > -26.3908 > 8.11931e-05 > 1 > ZINC00034166-24 $$$$ ZINC00034763 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.2157 2.9126 -3.7973 C 0 0 0 0 0 0 0.1947 3.7514 -3.2888 O 0 0 0 0 0 0 0.6211 5.0944 -3.1158 C 0 0 0 0 0 0 -0.4434 5.9208 -2.4448 C 0 0 0 0 0 0 -0.7291 6.0265 -1.0474 C 0 0 0 0 0 0 -1.7839 6.8760 -1.0313 C 0 0 0 0 0 0 -2.1038 7.2591 -2.3027 N 0 0 0 0 0 0 -2.8519 7.8807 -2.5769 H 0 0 0 0 0 0 -1.2666 6.6708 -3.1870 N 0 0 0 0 0 0 -2.4095 7.2584 0.1082 O 0 0 0 0 0 0 -2.0418 6.6507 1.2919 C 0 0 0 0 0 0 -1.0025 5.7745 1.3727 C 0 0 0 0 0 0 -0.1060 5.4251 0.1816 C 0 0 1 0 0 0 0.8507 5.9108 0.3757 H 0 0 0 0 0 0 0.1450 3.9325 0.0213 C 0 0 0 0 0 0 -0.9352 3.0452 -0.1770 C 0 0 0 0 0 0 -0.6986 1.6665 -0.3382 C 0 0 0 0 0 0 0.6175 1.1670 -0.3050 C 0 0 0 0 0 0 1.6981 2.0499 -0.1121 C 0 0 0 0 0 0 1.4623 3.4272 0.0533 C 0 0 0 0 0 0 2.9780 1.5820 -0.0898 O 0 0 0 0 0 0 -0.6600 5.1502 2.6118 C 0 0 0 0 0 0 -0.4102 4.6867 3.6442 N 0 0 0 0 0 0 -2.8583 7.0332 2.3426 N 0 0 0 0 0 0 1.5619 3.2567 -4.7727 H 0 0 0 0 0 0 2.0671 2.8693 -3.1164 H 0 0 0 0 0 0 0.8305 1.8997 -3.9137 H 0 0 0 0 0 0 0.8790 5.5215 -4.0862 H 0 0 0 0 0 0 1.5298 5.1180 -2.5126 H 0 0 0 0 0 0 -1.9470 3.4229 -0.2228 H 0 0 0 0 0 0 -1.5281 0.9933 -0.4969 H 0 0 0 0 0 0 0.7839 0.1083 -0.4359 H 0 0 0 0 0 0 2.3015 4.0917 0.1982 H 0 0 0 0 0 0 3.0344 0.6404 -0.1351 H 0 0 0 0 0 0 -3.6253 7.6770 2.2031 H 0 0 0 0 0 0 -2.7583 6.6736 3.2841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 22 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 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00034763 > 13_R_5_12_15_14 > 45.7734 > 3.98321e-05 > 1 > 13_R_5_12_15_14 > 13_R_5_12_15_14 > ZINC00034763-25 $$$$ ZINC00034764 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.2223 4.5761 2.1788 C 0 0 0 0 0 0 1.7676 3.2978 1.7742 O 0 0 0 0 0 0 1.6288 3.1835 0.3660 C 0 0 0 0 0 0 1.2804 1.7744 -0.0335 C 0 0 0 0 0 0 2.1639 0.6647 -0.2165 C 0 0 0 0 0 0 1.3097 -0.3342 -0.5439 C 0 0 0 0 0 0 0.0250 0.1290 -0.5671 N 0 0 0 0 0 0 -0.8070 -0.4057 -0.7742 H 0 0 0 0 0 0 0.0026 1.4448 -0.2556 N 0 0 0 0 0 0 1.7150 -1.6023 -0.7961 O 0 0 0 0 0 0 3.0402 -1.9212 -0.5780 C 0 0 0 0 0 0 3.9705 -0.9879 -0.2346 C 0 0 0 0 0 0 3.6557 0.5059 -0.1167 C 0 0 2 0 0 0 4.1274 0.9790 -0.9784 H 0 0 0 0 0 0 4.2147 1.1519 1.1428 C 0 0 0 0 0 0 3.8232 0.6863 2.4170 C 0 0 0 0 0 0 4.3321 1.2948 3.5804 C 0 0 0 0 0 0 5.2321 2.3728 3.4778 C 0 0 0 0 0 0 5.6214 2.8432 2.2084 C 0 0 0 0 0 0 5.1167 2.2330 1.0452 C 0 0 0 0 0 0 6.4824 3.8935 2.0941 O 0 0 0 0 0 0 5.3313 -1.3561 0.0006 C 0 0 0 0 0 0 6.4255 -1.7029 0.1605 N 0 0 0 0 0 0 3.2772 -3.2760 -0.7380 N 0 0 0 0 0 0 1.5285 5.3592 1.8704 H 0 0 0 0 0 0 2.3045 4.6063 3.2652 H 0 0 0 0 0 0 3.2073 4.7947 1.7638 H 0 0 0 0 0 0 2.5596 3.4769 -0.1214 H 0 0 0 0 0 0 0.8618 3.8778 0.0190 H 0 0 0 0 0 0 3.1181 -0.1283 2.5044 H 0 0 0 0 0 0 4.0234 0.9392 4.5524 H 0 0 0 0 0 0 5.6094 2.8331 4.3787 H 0 0 0 0 0 0 5.4231 2.6064 0.0790 H 0 0 0 0 0 0 6.8245 4.1905 2.9228 H 0 0 0 0 0 0 2.5304 -3.9141 -0.9771 H 0 0 0 0 0 0 4.1846 -3.7024 -0.5959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00034764 > 13_S_5_12_15_14 > 45.7734 > 4.72771e-05 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC00034764-26 $$$$ ZINC00034840 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.9911 3.3886 -3.6657 C 0 0 0 0 0 0 -1.9184 4.4547 -3.0717 C 0 0 0 0 0 0 -3.1285 3.8438 -2.4234 C 0 0 0 0 0 0 -3.3726 3.6041 -1.0355 C 0 0 0 0 0 0 -4.6047 3.0404 -1.0527 C 0 0 0 0 0 0 -5.0611 2.9417 -2.3361 N 0 0 0 0 0 0 -5.9467 2.5580 -2.6353 H 0 0 0 0 0 0 -4.1424 3.4405 -3.1935 N 0 0 0 0 0 0 -5.2550 2.6428 0.0673 O 0 0 0 0 0 0 -4.6178 2.7880 1.2829 C 0 0 0 0 0 0 -3.3750 3.3321 1.3990 C 0 0 0 0 0 0 -2.5719 3.8644 0.2097 C 0 0 1 0 0 0 -2.4713 4.9395 0.3619 H 0 0 0 0 0 0 -1.1789 3.2573 0.1092 C 0 0 0 0 0 0 -1.0203 1.8654 -0.0702 C 0 0 0 0 0 0 0.2667 1.3034 -0.1751 C 0 0 0 0 0 0 1.4036 2.1318 -0.1005 C 0 0 0 0 0 0 1.2511 3.5187 0.0809 C 0 0 0 0 0 0 -0.0355 4.0811 0.1862 C 0 0 0 0 0 0 2.6547 1.6013 -0.2045 O 0 0 0 0 0 0 -2.7467 3.4714 2.6746 C 0 0 0 0 0 0 -2.2839 3.5872 3.7306 N 0 0 0 0 0 0 -5.3904 2.3120 2.3287 N 0 0 0 0 0 0 -0.6345 2.7060 -2.8944 H 0 0 0 0 0 0 -1.5112 2.7979 -4.4205 H 0 0 0 0 0 0 -0.1209 3.8452 -4.1363 H 0 0 0 0 0 0 -2.2290 5.1439 -3.8577 H 0 0 0 0 0 0 -1.3674 5.0533 -2.3468 H 0 0 0 0 0 0 -1.8887 1.2259 -0.1402 H 0 0 0 0 0 0 0.3678 0.2377 -0.3172 H 0 0 0 0 0 0 2.1244 4.1522 0.1392 H 0 0 0 0 0 0 -0.1342 5.1481 0.3233 H 0 0 0 0 0 0 2.6615 0.6628 -0.3076 H 0 0 0 0 0 0 -6.3075 1.9187 2.1662 H 0 0 0 0 0 0 -5.0899 2.3285 3.2956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 3 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00034840 > 12_R_4_11_14_13 > 31.2138 > 9.73095e-05 > 1 > 12_R_4_11_14_13 > 12_R_4_11_14_13 > ZINC00034840-27 $$$$ ZINC00034841 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.0445 4.3559 1.9284 C 0 0 0 0 0 0 -3.3823 4.5683 0.5629 C 0 0 0 0 0 0 -1.8834 4.5325 0.6633 C 0 0 0 0 0 0 -0.9948 3.4392 0.4198 C 0 0 0 0 0 0 0.2152 3.9858 0.6912 C 0 0 0 0 0 0 0.0711 5.2912 1.0655 N 0 0 0 0 0 0 0.8088 5.9306 1.3263 H 0 0 0 0 0 0 -1.2365 5.6337 1.0543 N 0 0 0 0 0 0 1.3789 3.2984 0.5984 O 0 0 0 0 0 0 1.3348 1.9877 0.1690 C 0 0 0 0 0 0 0.1682 1.3547 -0.1349 C 0 0 0 0 0 0 -1.2079 2.0110 -0.0010 C 0 0 2 0 0 0 -1.7294 1.4743 0.7922 H 0 0 0 0 0 0 -2.0386 1.9135 -1.2739 C 0 0 0 0 0 0 -1.6454 2.6104 -2.4378 C 0 0 0 0 0 0 -2.4162 2.5245 -3.6132 C 0 0 0 0 0 0 -3.5850 1.7385 -3.6316 C 0 0 0 0 0 0 -3.9794 1.0397 -2.4759 C 0 0 0 0 0 0 -3.2094 1.1256 -1.3000 C 0 0 0 0 0 0 -4.3413 1.6488 -4.7619 O 0 0 0 0 0 0 0.1599 -0.0050 -0.5739 C 0 0 0 0 0 0 0.1959 -1.1157 -0.9020 N 0 0 0 0 0 0 2.5997 1.4307 0.0862 N 0 0 0 0 0 0 -3.7668 3.3906 2.3519 H 0 0 0 0 0 0 -3.7382 5.1307 2.6321 H 0 0 0 0 0 0 -5.1305 4.3883 1.8452 H 0 0 0 0 0 0 -3.7016 5.5258 0.1499 H 0 0 0 0 0 0 -3.7347 3.8115 -0.1368 H 0 0 0 0 0 0 -0.7536 3.2209 -2.4283 H 0 0 0 0 0 0 -2.1017 3.0679 -4.4919 H 0 0 0 0 0 0 -4.8750 0.4355 -2.4925 H 0 0 0 0 0 0 -3.5271 0.5823 -0.4220 H 0 0 0 0 0 0 -3.9926 2.1362 -5.4916 H 0 0 0 0 0 0 2.7707 0.4801 -0.2182 H 0 0 0 0 0 0 3.4243 1.9644 0.3257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 3 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00034841 > 12_S_4_11_14_13 > 31.6771 > 3.67662e-05 > 1 > 12_S_4_11_14_13 > 12_S_4_11_14_13 > ZINC00034841-28 $$$$ ZINC00034928 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.2631 5.9723 -0.4480 C 0 0 0 0 0 0 4.3523 5.7228 0.5524 C 0 0 0 0 0 0 5.1442 4.5462 0.7270 C 0 0 0 0 0 0 5.9448 4.8877 1.7652 C 0 0 0 0 0 0 5.6612 6.1573 2.1815 N 0 0 0 0 0 0 6.1056 6.6593 2.9375 H 0 0 0 0 0 0 4.6688 6.6812 1.4265 N 0 0 0 0 0 0 6.8725 4.0523 2.2919 O 0 0 0 0 0 0 6.9346 2.7584 1.8150 C 0 0 0 0 0 0 6.1610 2.3198 0.7835 C 0 0 0 0 0 0 5.1886 3.2216 0.0188 C 0 0 1 0 0 0 5.6160 3.3561 -0.9753 H 0 0 0 0 0 0 3.7968 2.6223 -0.1348 C 0 0 0 0 0 0 3.2836 2.3337 -1.4175 C 0 0 0 0 0 0 1.9932 1.7876 -1.5577 C 0 0 0 0 0 0 1.2085 1.5270 -0.4192 C 0 0 0 0 0 0 1.7149 1.8122 0.8639 C 0 0 0 0 0 0 3.0055 2.3580 1.0047 C 0 0 0 0 0 0 -0.0398 1.0011 -0.5697 O 0 0 0 0 0 0 6.2453 0.9705 0.3206 C 0 0 0 0 0 0 6.3640 -0.1256 -0.0360 N 0 0 0 0 0 0 7.8525 1.9949 2.5161 N 0 0 0 0 0 0 3.5630 5.6434 -1.4424 H 0 0 0 0 0 0 2.3579 5.4286 -0.1774 H 0 0 0 0 0 0 3.0102 7.0310 -0.5102 H 0 0 0 0 0 0 3.8720 2.5282 -2.3024 H 0 0 0 0 0 0 1.6035 1.5670 -2.5409 H 0 0 0 0 0 0 1.1233 1.6203 1.7467 H 0 0 0 0 0 0 3.3845 2.5835 1.9915 H 0 0 0 0 0 0 -0.4847 0.8399 0.2474 H 0 0 0 0 0 0 8.0339 1.0190 2.3156 H 0 0 0 0 0 0 8.3927 2.3896 3.2742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 3 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00034928 > 11_R_3_10_13_12 > 34.1118 > 0.000101886 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00034928-29 $$$$ ZINC00034929 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.4245 -0.7151 0.0959 C 0 0 0 0 0 0 -0.9447 -0.9249 -0.0304 C 0 0 0 0 0 0 0.0920 0.0582 -0.0520 C 0 0 0 0 0 0 1.2076 -0.7005 -0.1754 C 0 0 0 0 0 0 0.8745 -2.0244 -0.2230 N 0 0 0 0 0 0 1.5101 -2.8051 -0.3100 H 0 0 0 0 0 0 -0.4674 -2.1676 -0.1335 N 0 0 0 0 0 0 2.4570 -0.1787 -0.2272 O 0 0 0 0 0 0 2.6069 1.1812 -0.0438 C 0 0 0 0 0 0 1.5456 2.0223 0.1013 C 0 0 0 0 0 0 0.0885 1.5589 0.0247 C 0 0 2 0 0 0 -0.3127 1.9684 -0.9028 H 0 0 0 0 0 0 -0.7694 2.0581 1.1799 C 0 0 0 0 0 0 -0.4800 1.6632 2.5046 C 0 0 0 0 0 0 -1.2776 2.1168 3.5728 C 0 0 0 0 0 0 -2.3705 2.9693 3.3214 C 0 0 0 0 0 0 -2.6626 3.3665 2.0036 C 0 0 0 0 0 0 -1.8655 2.9130 0.9350 C 0 0 0 0 0 0 -3.1521 3.4134 4.3458 O 0 0 0 0 0 0 1.7378 3.4245 0.2980 C 0 0 0 0 0 0 1.9409 4.5574 0.4323 N 0 0 0 0 0 0 3.9403 1.5531 -0.0172 N 0 0 0 0 0 0 -2.7630 0.0860 -0.5603 H 0 0 0 0 0 0 -2.9811 -1.6157 -0.1647 H 0 0 0 0 0 0 -2.6904 -0.4426 1.1171 H 0 0 0 0 0 0 0.3513 1.0016 2.7030 H 0 0 0 0 0 0 -1.0429 1.8011 4.5785 H 0 0 0 0 0 0 -3.5005 4.0214 1.8130 H 0 0 0 0 0 0 -2.1047 3.2271 -0.0705 H 0 0 0 0 0 0 -2.8700 3.1141 5.1958 H 0 0 0 0 0 0 4.6774 0.8705 -0.1311 H 0 0 0 0 0 0 4.2494 2.5085 0.1140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 3 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00034929 > 11_S_3_10_13_12 > 34.1118 > 9.11891e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00034929-30 $$$$ ZINC00036751 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.0793 -2.5732 -2.6798 C 0 0 0 0 0 0 4.3000 -1.5085 -2.1555 O 0 0 0 0 0 0 3.5518 -0.7516 -3.0321 C 0 0 0 0 0 0 3.6743 -0.8419 -4.4414 C 0 0 0 0 0 0 2.8646 -0.0571 -5.2834 C 0 0 0 0 0 0 1.9194 0.8238 -4.7303 C 0 0 0 0 0 0 1.7906 0.9241 -3.3338 C 0 0 0 0 0 0 2.6101 0.1510 -2.4800 C 0 0 0 0 0 0 2.4474 0.2641 -0.9622 C 0 0 1 0 0 0 3.3688 -0.0701 -0.4848 H 0 0 0 0 0 0 2.2351 1.6855 -0.4484 C 0 0 0 0 0 0 3.2729 2.7018 -0.6888 C 0 0 0 0 0 0 4.3405 2.5233 -1.2706 O 0 0 0 0 0 0 2.9925 3.9699 -0.1820 N 0 0 0 0 0 0 3.6818 4.6881 -0.3401 H 0 0 0 0 0 0 1.8519 4.3181 0.5222 C 0 0 0 0 0 0 1.6673 5.4549 0.9365 O 0 0 0 0 0 0 0.9275 3.3091 0.7436 N 0 0 0 0 0 0 0.1006 3.5546 1.2676 H 0 0 0 0 0 0 1.1326 2.0303 0.2731 C 0 0 0 0 0 0 0.1518 1.1209 0.5921 O 0 0 0 0 0 0 0.2995 -0.2052 0.2647 C 0 0 0 0 0 0 1.3500 -0.6571 -0.4568 C 0 0 0 0 0 0 1.4952 -2.0463 -0.7651 C 0 0 0 0 0 0 1.5583 -3.1856 -0.9700 N 0 0 0 0 0 0 -0.7361 -0.9797 0.7554 N 0 0 0 0 0 0 4.4684 -3.2688 -3.2571 H 0 0 0 0 0 0 5.8938 -2.2010 -3.3022 H 0 0 0 0 0 0 5.5233 -3.1318 -1.8560 H 0 0 0 0 0 0 4.3855 -1.5082 -4.9041 H 0 0 0 0 0 0 2.9681 -0.1345 -6.3558 H 0 0 0 0 0 0 1.2945 1.4228 -5.3770 H 0 0 0 0 0 0 1.0566 1.6023 -2.9241 H 0 0 0 0 0 0 -1.5011 -0.5722 1.2760 H 0 0 0 0 0 0 -0.8039 -1.9779 0.5955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC00036751 > 9_R_11_23_8_10 > -1.62377 > 9.32865e-05 > 1 > 9_R_11_23_8_10 > 9_R_11_23_8_10 > ZINC00036751-31 $$$$ ZINC00036940 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.6443 2.0858 -0.4440 C 0 0 0 0 0 0 3.2763 2.7176 -0.6281 C 0 0 0 0 0 0 3.1756 4.0879 -0.9485 C 0 0 0 0 0 0 1.9125 4.6872 -1.1195 C 0 0 0 0 0 0 0.7401 3.9212 -0.9723 C 0 0 0 0 0 0 0.8279 2.5493 -0.6536 C 0 0 0 0 0 0 2.0953 1.9535 -0.4818 C 0 0 0 0 0 0 2.1585 0.5749 -0.1597 N 0 0 0 0 0 0 3.0664 0.1613 -0.0338 H 0 0 0 0 0 0 1.1048 -0.2452 0.0035 C 0 0 0 0 0 0 1.2954 -1.4280 0.2783 O 0 0 0 0 0 0 -0.2242 0.3644 -0.1734 C 0 0 0 0 0 0 -0.3470 1.6787 -0.4818 C 0 0 0 0 0 0 -1.5441 2.2586 -0.6717 O 0 0 0 0 0 0 -1.3781 -0.5072 0.0162 C 0 0 0 0 0 0 -2.2404 -0.4825 1.0577 C 0 0 0 0 0 0 -2.2016 0.3530 2.2497 C 0 0 0 0 0 0 -1.4088 1.2351 2.5630 O 0 0 0 0 0 0 -3.2377 -0.0283 2.9910 N 0 0 0 0 0 0 -3.9381 -1.0549 2.3710 N 0 0 0 0 0 0 -3.3821 -1.3663 1.2042 C 0 0 0 0 0 0 -3.7972 -2.2254 0.4324 O 0 0 0 0 0 0 4.7902 1.2777 -1.1614 H 0 0 0 0 0 0 5.4420 2.8140 -0.5928 H 0 0 0 0 0 0 4.7438 1.6813 0.5637 H 0 0 0 0 0 0 4.0659 4.6893 -1.0637 H 0 0 0 0 0 0 1.8410 5.7374 -1.3627 H 0 0 0 0 0 0 -0.2244 4.3895 -1.1026 H 0 0 0 0 0 0 -2.1978 1.5926 -0.5291 H 0 0 0 0 0 0 -1.5564 -1.2414 -0.7569 H 0 0 0 0 0 0 -3.5534 0.2841 3.8967 H 0 0 0 0 0 0 -4.7448 -1.4337 2.8438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 M END > ZINC00036940 > 9.49469 > 0.00010336 > 1 > ZINC00036940-32 $$$$ ZINC00036959 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.0715 1.6753 0.0994 C 0 0 0 0 0 0 0.7011 1.5900 -1.1576 C 0 0 0 0 0 0 1.9580 0.9649 -1.2754 C 0 0 0 0 0 0 2.5909 0.4256 -0.1358 C 0 0 0 0 0 0 1.9548 0.5075 1.1207 C 0 0 0 0 0 0 0.6979 1.1327 1.2382 C 0 0 0 0 0 0 3.9426 -0.2506 -0.2631 C 0 0 0 0 0 0 3.7060 -2.0189 -0.6009 S 0 0 0 0 0 0 5.3910 -2.5087 -0.6922 C 0 0 0 0 0 0 6.4529 -1.7030 -0.5369 N 0 0 0 0 0 0 5.1094 -4.5667 -1.0854 H 0 0 0 0 0 0 7.5340 -2.5637 -0.6998 C 0 0 0 0 0 0 7.1055 -3.8271 -0.9415 C 0 0 0 0 0 0 5.7306 -3.7870 -0.9357 N 0 0 0 0 0 0 8.0042 -4.9500 -1.1547 C 0 0 0 0 0 0 7.6081 -6.0925 -1.3733 O 0 0 0 0 0 0 9.3031 -4.5847 -1.0832 N 0 0 0 0 0 0 9.9741 -5.3193 -1.2225 H 0 0 0 0 0 0 9.7225 -3.2553 -0.8289 C 0 0 0 0 0 0 8.9027 -2.2572 -0.6394 N 0 0 0 0 0 0 11.0910 -3.1117 -0.7996 N 0 0 0 0 0 0 -0.8931 2.1532 0.1893 H 0 0 0 0 0 0 0.2192 2.0016 -2.0325 H 0 0 0 0 0 0 2.4344 0.8962 -2.2428 H 0 0 0 0 0 0 2.4287 0.0870 1.9960 H 0 0 0 0 0 0 0.2135 1.1933 2.2019 H 0 0 0 0 0 0 4.5179 0.2065 -1.0692 H 0 0 0 0 0 0 4.5156 -0.1229 0.6562 H 0 0 0 0 0 0 11.7733 -3.8391 -0.9375 H 0 0 0 0 0 0 11.5051 -2.2070 -0.6263 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 12 1 0 0 0 11 14 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 30 1 0 0 0 21 29 1 0 0 0 M END > ZINC00036959 > -47.1944 > 0.000127974 > 1 > ZINC00036959-33 $$$$ ZINC00036970 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.4117 7.6095 0.0562 C 0 0 0 0 0 0 -1.3737 6.0952 0.0440 C 0 0 0 0 0 0 -2.5752 5.3570 0.0515 C 0 0 0 0 0 0 -2.5399 3.9496 0.0429 C 0 0 0 0 0 0 -1.2994 3.2813 0.0283 C 0 0 0 0 0 0 -0.0912 4.0080 0.0228 C 0 0 0 0 0 0 -0.1348 5.4202 0.0315 C 0 0 0 0 0 0 1.1621 3.2314 0.0085 C 0 0 0 0 0 0 1.1319 1.8705 0.0010 C 0 0 0 0 0 0 -0.1443 1.1074 0.0065 C 0 0 0 0 0 0 -0.2950 -0.1135 0.0006 O 0 0 0 0 0 0 -1.2544 1.8673 0.0197 N 0 0 0 0 0 0 -2.1285 1.3671 0.0237 H 0 0 0 0 0 0 2.3505 1.0474 -0.0133 C 0 0 0 0 0 0 2.4703 -0.2333 -0.0216 N 0 0 0 0 0 0 3.7244 -0.7588 -0.0345 N 0 0 0 0 0 0 3.9977 -2.0828 -0.0443 C 0 0 0 0 0 0 5.5265 -2.6967 -0.0597 S 0 0 0 0 0 0 2.8957 -2.8500 -0.0401 N 0 0 0 0 0 0 2.2847 3.9777 0.0040 O 0 0 0 0 0 0 -1.3790 7.9782 1.0817 H 0 0 0 0 0 0 -0.5606 8.0239 -0.4851 H 0 0 0 0 0 0 -2.3219 7.9821 -0.4145 H 0 0 0 0 0 0 -3.5280 5.8666 0.0644 H 0 0 0 0 0 0 -3.4663 3.3943 0.0482 H 0 0 0 0 0 0 0.7830 5.9897 0.0291 H 0 0 0 0 0 0 3.2556 1.6538 -0.0169 H 0 0 0 0 0 0 4.5034 -0.1139 -0.0369 H 0 0 0 0 0 0 1.9948 -2.3882 -0.0304 H 0 0 0 0 0 0 2.9930 -3.8528 -0.0466 H 0 0 0 0 0 0 3.0387 3.4142 -0.0051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00036970 > -15.1346 > 7.42608e-05 > 1 > ZINC00036970-34 $$$$ ZINC00036970 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.3606 7.5493 0.3831 C 0 0 0 0 0 0 -1.3417 6.0506 0.1650 C 0 0 0 0 0 0 -2.5457 5.3496 -0.0345 C 0 0 0 0 0 0 -2.5188 3.9581 -0.2404 C 0 0 0 0 0 0 -1.3049 3.2443 -0.2535 C 0 0 0 0 0 0 -0.0934 3.9547 -0.0536 C 0 0 0 0 0 0 -0.1176 5.3530 0.1540 C 0 0 0 0 0 0 1.1253 3.2382 -0.0608 C 0 0 0 0 0 0 1.1031 1.8367 -0.2815 C 0 0 0 0 0 0 -0.1682 1.2295 -0.4746 C 0 0 0 0 0 0 -0.2850 -0.1065 -0.7203 O 0 0 0 0 0 0 -1.3227 1.9143 -0.4530 N 0 0 0 0 0 0 0.5653 -0.5222 -0.7205 H 0 0 0 0 0 0 2.3720 1.0778 -0.3405 C 0 0 0 0 0 0 2.4519 -0.1683 -0.0339 N 0 0 0 0 0 0 3.6711 -0.7529 -0.1700 N 0 0 0 0 0 0 3.9778 -2.0167 0.2018 C 0 0 0 0 0 0 5.4531 -2.7034 -0.0489 S 0 0 0 0 0 0 2.9674 -2.6607 0.8080 N 0 0 0 0 0 0 2.3038 3.9143 0.1580 O 0 0 0 0 0 0 -0.5335 7.8610 1.0217 H 0 0 0 0 0 0 -1.2726 8.0695 -0.5710 H 0 0 0 0 0 0 -2.2891 7.8632 0.8611 H 0 0 0 0 0 0 -3.4914 5.8730 -0.0320 H 0 0 0 0 0 0 -3.4393 3.4161 -0.3938 H 0 0 0 0 0 0 0.8070 5.8918 0.3022 H 0 0 0 0 0 0 3.2676 1.6178 -0.6537 H 0 0 0 0 0 0 4.4010 -0.2030 -0.6063 H 0 0 0 0 0 0 2.1013 -2.1713 0.9669 H 0 0 0 0 0 0 3.1178 -3.6088 1.1185 H 0 0 0 0 0 0 2.9984 3.3964 0.5326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00036970 > -46.2629 > 6.45888e-05 > 1 > ZINC00036970-35 $$$$ ZINC00037347 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.6297 -0.3655 -0.3673 C 0 0 0 0 0 0 -0.2248 1.0923 -0.5374 C 0 0 0 0 0 0 0.7930 1.3624 -1.1683 O 0 0 0 0 0 0 -1.0495 1.9978 0.0164 N 0 0 0 0 0 0 -0.9369 3.4147 0.0376 C 0 0 0 0 0 0 0.2871 4.1048 -0.1261 C 0 0 0 0 0 0 0.3249 5.5109 -0.0686 C 0 0 0 0 0 0 -0.8535 6.2537 0.1662 C 0 0 0 0 0 0 -2.0716 5.5638 0.3285 C 0 0 0 0 0 0 -2.1122 4.1573 0.2747 C 0 0 0 0 0 0 -0.8742 7.6022 0.2055 N 0 0 0 0 0 0 0.1987 8.4791 0.2318 C 0 0 0 0 0 0 0.3457 9.6032 -0.4606 C 0 0 0 0 0 0 1.5182 10.2299 -0.1013 N 0 0 0 0 0 0 1.8632 11.1071 -0.4507 H 0 0 0 0 0 0 2.1037 9.5046 0.8607 C 0 0 0 0 0 0 3.1348 9.7860 1.4636 O 0 0 0 0 0 0 1.3158 8.4277 1.0539 N 0 0 0 0 0 0 1.5117 7.5093 2.0784 N 0 0 0 0 0 0 -0.4492 10.1846 -1.3691 O 0 0 0 0 0 0 -0.7093 -0.6216 0.6891 H 0 0 0 0 0 0 -1.5866 -0.5569 -0.8526 H 0 0 0 0 0 0 0.1164 -1.0203 -0.8190 H 0 0 0 0 0 0 -1.8840 1.6205 0.4342 H 0 0 0 0 0 0 1.2147 3.5774 -0.2908 H 0 0 0 0 0 0 1.2731 6.0083 -0.2080 H 0 0 0 0 0 0 -2.9867 6.1088 0.5066 H 0 0 0 0 0 0 -3.0596 3.6571 0.4101 H 0 0 0 0 0 0 -1.7289 8.0162 -0.1363 H 0 0 0 0 0 0 2.3623 7.7796 2.5728 H 0 0 0 0 0 0 0.7298 7.5717 2.7258 H 0 0 0 0 0 0 -0.0200 10.9607 -1.6905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00037347 > 13.9924 > 6.42037e-05 > 1 > ZINC00037347-36 $$$$ ZINC00038804 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.4738 4.9553 -3.1623 C 0 0 0 0 0 0 -0.5644 5.7927 -2.4762 C 0 0 0 0 0 0 -0.8001 5.9412 -1.0747 C 0 0 0 0 0 0 -1.8466 6.8011 -1.0469 C 0 0 0 0 0 0 -2.2120 7.1403 -2.3187 N 0 0 0 0 0 0 -2.9619 7.7621 -2.5867 H 0 0 0 0 0 0 -1.4136 6.5135 -3.2125 N 0 0 0 0 0 0 -2.4247 7.2284 0.1016 O 0 0 0 0 0 0 -1.9950 6.6813 1.2939 C 0 0 0 0 0 0 -0.9593 5.7997 1.3643 C 0 0 0 0 0 0 -0.1381 5.3682 0.1462 C 0 0 1 0 0 0 0.8476 5.8178 0.2703 H 0 0 0 0 0 0 0.0340 3.8602 0.0297 C 0 0 0 0 0 0 -1.0954 3.0193 -0.0770 C 0 0 0 0 0 0 -0.9319 1.6254 -0.1916 C 0 0 0 0 0 0 0.3596 1.0643 -0.2027 C 0 0 0 0 0 0 1.4888 1.9004 -0.1011 C 0 0 0 0 0 0 1.3261 3.2933 0.0153 C 0 0 0 0 0 0 2.7450 1.3723 -0.1171 O 0 0 0 0 0 0 -0.5492 5.2435 2.6151 C 0 0 0 0 0 0 -0.2432 4.8341 3.6553 N 0 0 0 0 0 0 -2.7471 7.1294 2.3665 N 0 0 0 0 0 0 0.2137 3.8982 -3.1105 H 0 0 0 0 0 0 0.5744 5.2230 -4.2144 H 0 0 0 0 0 0 1.4493 5.0803 -2.6932 H 0 0 0 0 0 0 -2.0898 3.4436 -0.0797 H 0 0 0 0 0 0 -1.7988 0.9861 -0.2741 H 0 0 0 0 0 0 0.4703 -0.0061 -0.2927 H 0 0 0 0 0 0 2.2018 3.9216 0.0913 H 0 0 0 0 0 0 2.7592 0.4289 -0.1566 H 0 0 0 0 0 0 -3.5042 7.7870 2.2377 H 0 0 0 0 0 0 -2.5843 6.8355 3.3218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 3 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00038804 > 11_R_3_10_13_12 > 33.4304 > 0.000103744 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00038804-37 $$$$ ZINC00038805 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.2562 -2.1414 2.3297 C 0 0 0 0 0 0 2.5926 -3.4668 2.5591 C 0 0 0 0 0 0 1.1955 -3.7621 2.6121 C 0 0 0 0 0 0 1.1905 -5.0980 2.8374 C 0 0 0 0 0 0 2.4708 -5.5683 2.9119 N 0 0 0 0 0 0 2.7553 -6.5248 3.0696 H 0 0 0 0 0 0 3.3478 -4.5531 2.7394 N 0 0 0 0 0 0 0.0537 -5.8259 2.9541 O 0 0 0 0 0 0 -1.1535 -5.1954 2.7291 C 0 0 0 0 0 0 -1.2475 -3.8593 2.4825 C 0 0 0 0 0 0 -0.0402 -2.9175 2.4811 C 0 0 2 0 0 0 -0.1457 -2.2879 3.3651 H 0 0 0 0 0 0 0.0291 -2.0165 1.2562 C 0 0 0 0 0 0 0.1043 -2.5763 -0.0380 C 0 0 0 0 0 0 0.1752 -1.7395 -1.1684 C 0 0 0 0 0 0 0.1741 -0.3401 -1.0122 C 0 0 0 0 0 0 0.1039 0.2221 0.2776 C 0 0 0 0 0 0 0.0311 -0.6135 1.4074 C 0 0 0 0 0 0 0.1085 1.5746 0.4446 O 0 0 0 0 0 0 -2.5135 -3.2419 2.2416 C 0 0 0 0 0 0 -3.5648 -2.7854 2.0699 N 0 0 0 0 0 0 -2.2146 -6.0837 2.7750 N 0 0 0 0 0 0 2.7954 -1.3632 2.9374 H 0 0 0 0 0 0 4.3166 -2.1746 2.5806 H 0 0 0 0 0 0 3.1697 -1.8415 1.2854 H 0 0 0 0 0 0 0.1162 -3.6499 -0.1653 H 0 0 0 0 0 0 0.2338 -2.1723 -2.1565 H 0 0 0 0 0 0 0.2305 0.2897 -1.8877 H 0 0 0 0 0 0 -0.0212 -0.1676 2.3902 H 0 0 0 0 0 0 0.1181 2.0569 -0.3673 H 0 0 0 0 0 0 -2.0682 -7.0660 2.9643 H 0 0 0 0 0 0 -3.1780 -5.8077 2.6296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 3 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00038805 > 11_S_3_10_13_12 > 33.4304 > 9.25519e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00038805-38 $$$$ ZINC00038845 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.3513 5.2134 -3.1735 C 0 0 0 0 0 0 -0.6536 6.0778 -2.4719 C 0 0 0 0 0 0 -0.8364 6.2657 -1.0673 C 0 0 0 0 0 0 -1.8749 7.1350 -1.0245 C 0 0 0 0 0 0 -2.2845 7.4425 -2.2908 N 0 0 0 0 0 0 -3.0396 8.0629 -2.5483 H 0 0 0 0 0 0 -1.5242 6.7850 -3.1956 N 0 0 0 0 0 0 -2.4072 7.5977 0.1323 O 0 0 0 0 0 0 -1.9346 7.0835 1.3230 C 0 0 0 0 0 0 -0.9032 6.1960 1.3791 C 0 0 0 0 0 0 -0.1348 5.7194 0.1440 C 0 0 1 0 0 0 0.8601 6.1600 0.2154 H 0 0 0 0 0 0 0.0145 4.2049 0.0724 C 0 0 0 0 0 0 1.2926 3.6113 0.1511 C 0 0 0 0 0 0 1.4289 2.2105 0.0846 C 0 0 0 0 0 0 0.2889 1.3939 -0.0622 C 0 0 0 0 0 0 -0.9888 1.9841 -0.1421 C 0 0 0 0 0 0 -1.1254 3.3844 -0.0741 C 0 0 0 0 0 0 0.4308 -0.0518 -0.1330 C 0 0 0 0 0 0 0.5438 -1.2016 -0.1900 N 0 0 0 0 0 0 -0.4440 5.6747 2.6277 C 0 0 0 0 0 0 -0.0833 5.2901 3.6595 N 0 0 0 0 0 0 -2.6400 7.5706 2.4101 N 0 0 0 0 0 0 1.3363 5.3101 -2.7179 H 0 0 0 0 0 0 0.0617 4.1640 -3.1210 H 0 0 0 0 0 0 0.4446 5.4813 -4.2262 H 0 0 0 0 0 0 2.1759 4.2237 0.2648 H 0 0 0 0 0 0 2.4113 1.7633 0.1478 H 0 0 0 0 0 0 -1.8673 1.3644 -0.2570 H 0 0 0 0 0 0 -2.1086 3.8291 -0.1429 H 0 0 0 0 0 0 -2.4475 7.2999 3.3668 H 0 0 0 0 0 0 -3.4011 8.2254 2.2902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 3 0 0 0 21 22 3 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00038845 > 11_R_3_10_13_12 > 43.9289 > 8.23628e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00038845-39 $$$$ ZINC00038845 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.3915 5.2104 -3.1892 C 0 0 0 0 0 0 -0.5676 6.0763 -2.4433 C 0 0 0 0 0 0 -0.7603 6.2685 -1.1030 C 0 0 0 0 0 0 -1.8165 7.2027 -1.0385 C 0 0 0 0 0 0 -2.2727 7.5797 -2.2180 N 0 0 0 0 0 0 -1.6178 6.9608 -4.0763 H 0 0 0 0 0 0 -1.4976 6.8801 -3.0750 N 0 0 0 0 0 0 -2.3653 7.6912 0.1164 O 0 0 0 0 0 0 -1.9147 7.1265 1.2944 C 0 0 0 0 0 0 -0.9075 6.2074 1.3510 C 0 0 0 0 0 0 -0.1085 5.7222 0.1342 C 0 0 1 0 0 0 0.8870 6.1547 0.2382 H 0 0 0 0 0 0 0.0330 4.2063 0.0673 C 0 0 0 0 0 0 1.3070 3.6050 0.1537 C 0 0 0 0 0 0 1.4348 2.2033 0.0914 C 0 0 0 0 0 0 0.2903 1.3935 -0.0588 C 0 0 0 0 0 0 -0.9834 1.9915 -0.1462 C 0 0 0 0 0 0 -1.1114 3.3927 -0.0828 C 0 0 0 0 0 0 0.4236 -0.0531 -0.1265 C 0 0 0 0 0 0 0.5300 -1.2037 -0.1816 N 0 0 0 0 0 0 -0.4968 5.6522 2.6022 C 0 0 0 0 0 0 -0.1713 5.2377 3.6343 N 0 0 0 0 0 0 -2.6212 7.6042 2.3867 N 0 0 0 0 0 0 1.3687 5.2120 -2.7063 H 0 0 0 0 0 0 0.0355 4.1801 -3.2168 H 0 0 0 0 0 0 0.5244 5.5528 -4.2155 H 0 0 0 0 0 0 2.1932 4.2124 0.2712 H 0 0 0 0 0 0 2.4139 1.7499 0.1614 H 0 0 0 0 0 0 -1.8654 1.3769 -0.2621 H 0 0 0 0 0 0 -2.0915 3.8439 -0.1558 H 0 0 0 0 0 0 -2.4595 7.3015 3.3390 H 0 0 0 0 0 0 -3.3681 8.2756 2.2635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 3 0 0 0 21 22 3 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00038845 > 11_R_3_10_13_12 > 50.7996 > 8.85644e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00038845-40 $$$$ ZINC00039882 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 0.1285 3.7909 0.6299 C 0 0 0 0 0 0 -0.7817 3.5735 -0.4217 C 0 0 0 0 0 0 -1.1159 2.2606 -0.8102 C 0 0 0 0 0 0 -0.5395 1.1484 -0.1460 C 0 0 0 0 0 0 0.3795 1.3837 0.8975 C 0 0 0 0 0 0 0.7107 2.6932 1.2902 C 0 0 0 0 0 0 0.9551 0.3193 1.5211 O 0 0 0 0 0 0 -0.8193 -0.1703 -0.4429 O 0 0 0 0 0 0 -1.7428 -0.4340 -1.4985 C 0 0 0 0 0 0 -2.0017 -1.9391 -1.5867 C 0 0 0 0 0 0 -2.3345 -2.4551 -2.6517 O 0 0 0 0 0 0 -1.8533 -2.6484 -0.4634 N 0 0 0 0 0 0 -1.9442 -4.0493 -0.5048 N 0 0 0 0 0 0 -2.1107 -4.8711 0.5509 C 0 0 0 0 0 0 -1.9202 -6.5039 0.4854 S 0 0 0 0 0 0 -2.4601 -4.2302 1.6791 N 0 0 0 0 0 0 0.3846 4.7975 0.9280 H 0 0 0 0 0 0 -1.2254 4.4167 -0.9319 H 0 0 0 0 0 0 -1.8173 2.1391 -1.6210 H 0 0 0 0 0 0 1.4154 2.8540 2.0931 H 0 0 0 0 0 0 0.7655 -0.4708 1.0390 H 0 0 0 0 0 0 -2.6990 0.0581 -1.3154 H 0 0 0 0 0 0 -1.3463 -0.0798 -2.4514 H 0 0 0 0 0 0 -1.4446 -2.2994 0.3893 H 0 0 0 0 0 0 -1.7730 -4.3982 -1.4434 H 0 0 0 0 0 0 -2.7411 -3.2659 1.6574 H 0 0 0 0 0 0 -2.6043 -4.7998 2.5013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC00039882 > -46.6305 > 0.000150758 > 1 > ZINC00039882-41 $$$$ ZINC00041768 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5735 -0.8140 0.1361 C 0 0 0 0 0 0 2.3307 -0.0814 0.0253 N 0 0 0 0 0 0 2.4108 1.3292 0.0848 C 0 0 0 0 0 0 3.5028 1.8943 0.1893 O 0 0 0 0 0 0 1.1257 2.0376 -0.0213 C 0 0 0 0 0 0 -0.0117 1.3250 -0.2380 C 0 0 0 0 0 0 -0.0216 -0.0475 -0.3030 N 0 0 0 0 0 0 -0.8739 -0.5655 -0.4525 H 0 0 0 0 0 0 1.1353 -0.7967 -0.1659 C 0 0 0 0 0 0 1.0632 -2.0206 -0.2314 O 0 0 0 0 0 0 -1.2321 1.9314 -0.4235 O 0 0 0 0 0 0 -1.3191 3.2985 -0.5273 C 0 0 0 0 0 0 -0.2538 4.1032 -0.3156 C 0 0 0 0 0 0 1.1128 3.5605 0.0639 C 0 0 1 0 0 0 1.8096 3.9261 -0.6920 H 0 0 0 0 0 0 1.5532 4.0840 1.4266 C 0 0 0 0 0 0 0.7969 3.7856 2.5819 C 0 0 0 0 0 0 1.2012 4.2729 3.8396 C 0 0 0 0 0 0 2.3634 5.0597 3.9498 C 0 0 0 0 0 0 3.1219 5.3579 2.8018 C 0 0 0 0 0 0 2.7183 4.8718 1.5433 C 0 0 0 0 0 0 -0.3465 5.5219 -0.4587 C 0 0 0 0 0 0 -0.4604 6.6642 -0.6123 N 0 0 0 0 0 0 -2.5940 3.7156 -0.8641 N 0 0 0 0 0 0 3.3867 -1.8818 0.2513 H 0 0 0 0 0 0 4.1405 -0.6164 -0.7747 H 0 0 0 0 0 0 4.0980 -0.4436 1.0189 H 0 0 0 0 0 0 -0.0968 3.1821 2.5109 H 0 0 0 0 0 0 0.6205 4.0429 4.7212 H 0 0 0 0 0 0 2.6750 5.4329 4.9147 H 0 0 0 0 0 0 4.0164 5.9579 2.8861 H 0 0 0 0 0 0 3.3150 5.1016 0.6719 H 0 0 0 0 0 0 -2.8506 4.6907 -0.9633 H 0 0 0 0 0 0 -3.3504 3.0562 -0.9899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 23 3 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC00041768 > 14_R_5_13_16_15 > 18.1346 > 6.9722e-05 > 1 > 14_R_5_13_16_15 > 14_R_5_13_16_15 > ZINC00041768-42 $$$$ ZINC00043649 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.1847 2.3507 0.0193 C 0 0 0 0 0 0 -1.1014 3.7569 0.0192 C 0 0 0 0 0 0 0.1553 4.3893 -0.0106 C 0 0 0 0 0 0 1.3300 3.6154 -0.0404 C 0 0 0 0 0 0 1.2502 2.2089 -0.0410 C 0 0 0 0 0 0 -0.0080 1.5692 -0.0113 C 0 0 0 0 0 0 -0.0976 0.0463 -0.0132 C 0 0 1 0 0 0 0.9149 -0.3589 -0.0480 H 0 0 0 0 0 0 -0.7484 -0.5216 1.2434 C 0 0 0 0 0 0 -0.1057 -0.2979 2.5481 C 0 0 0 0 0 0 0.9519 0.2990 2.7383 O 0 0 0 0 0 0 -0.7727 -0.8476 3.6418 N 0 0 0 0 0 0 -0.3626 -0.7013 4.5511 H 0 0 0 0 0 0 -1.9468 -1.5801 3.5794 C 0 0 0 0 0 0 -2.4828 -2.0326 4.5823 O 0 0 0 0 0 0 -2.4836 -1.7860 2.3177 N 0 0 0 0 0 0 -3.3328 -2.3294 2.2672 H 0 0 0 0 0 0 -1.8838 -1.2718 1.1888 C 0 0 0 0 0 0 -2.5016 -1.5784 -0.0010 O 0 0 0 0 0 0 -1.9253 -1.2199 -1.1958 C 0 0 0 0 0 0 -0.8041 -0.4668 -1.2562 C 0 0 0 0 0 0 -0.2000 -0.1238 -2.5049 C 0 0 0 0 0 0 0.2723 0.1140 -3.5350 N 0 0 0 0 0 0 -2.6256 -1.7158 -2.2804 N 0 0 0 0 0 0 0.2330 5.7404 -0.0099 F 0 0 0 0 0 0 -2.1564 1.8785 0.0441 H 0 0 0 0 0 0 -1.9991 4.3566 0.0431 H 0 0 0 0 0 0 2.2921 4.1054 -0.0599 H 0 0 0 0 0 0 2.1619 1.6289 -0.0556 H 0 0 0 0 0 0 -2.3570 -1.5431 -3.2420 H 0 0 0 0 0 0 -3.4657 -2.2660 -2.1605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC00043649 > 7_R_9_21_6_8 > -2.43688 > 0.000126746 > 1 > 7_R_9_21_6_8 > 7_R_9_21_6_8 > ZINC00043649-43 $$$$ ZINC00045328 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.3228 1.0442 0.0079 C 0 0 0 0 0 0 -1.0172 1.4680 -0.0276 C 0 0 0 0 0 0 -1.3152 2.8421 -0.0591 C 0 0 0 0 0 0 -0.2826 3.8003 -0.0555 C 0 0 0 0 0 0 1.0787 3.3815 -0.0197 C 0 0 0 0 0 0 1.3606 1.9962 0.0117 C 0 0 0 0 0 0 2.2347 4.3041 -0.0130 C 0 0 0 0 0 0 2.1147 5.5838 -0.0391 N 0 0 0 0 0 0 3.2541 6.3196 -0.0292 N 0 0 0 0 0 0 3.3067 7.6597 -0.0529 C 0 0 0 0 0 0 2.3076 8.3807 -0.0869 O 0 0 0 0 0 0 4.7125 8.2144 -0.0342 C 0 0 0 0 0 0 4.9671 9.5596 -0.0538 N 0 0 0 0 0 0 6.2835 9.5324 -0.0262 C 0 0 0 0 0 0 6.7976 8.3032 0.0072 N 0 0 0 0 0 0 7.7722 8.0411 0.0321 H 0 0 0 0 0 0 5.7825 7.4073 0.0028 N 0 0 0 0 0 0 7.0859 10.6485 -0.0303 N 0 0 0 0 0 0 -0.6496 5.1160 -0.0875 O 0 0 0 0 0 0 0.5545 -0.0111 0.0322 H 0 0 0 0 0 0 -1.8180 0.7426 -0.0307 H 0 0 0 0 0 0 -2.3452 3.1679 -0.0864 H 0 0 0 0 0 0 2.3829 1.6478 0.0392 H 0 0 0 0 0 0 3.2299 3.8569 0.0158 H 0 0 0 0 0 0 4.1422 5.8369 -0.0020 H 0 0 0 0 0 0 6.6494 11.5589 -0.0561 H 0 0 0 0 0 0 8.0924 10.6207 -0.0090 H 0 0 0 0 0 0 0.1060 5.6958 -0.0826 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00045328 > 20.0082 > 0.000101527 > 1 > ZINC00045328-44 $$$$ ZINC00045329 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -6.7336 3.6104 -0.6032 C 0 0 0 0 0 0 -7.3433 2.3447 -0.7053 C 0 0 0 0 0 0 -6.7425 1.2213 -0.1085 C 0 0 0 0 0 0 -5.5314 1.3633 0.5963 C 0 0 0 0 0 0 -4.9219 2.6292 0.6971 C 0 0 0 0 0 0 -5.5119 3.7610 0.0867 C 0 0 0 0 0 0 -4.9043 5.1030 0.1822 C 0 0 0 0 0 0 -3.6631 5.3946 -0.0121 N 0 0 0 0 0 0 -2.8054 4.4399 -0.4620 N 0 0 0 0 0 0 -1.4861 4.5933 -0.6447 C 0 0 0 0 0 0 -0.8764 5.6413 -0.4233 O 0 0 0 0 0 0 -0.8000 3.3456 -1.1522 C 0 0 0 0 0 0 0.5371 3.3154 -1.4466 N 0 0 0 0 0 0 0.6465 2.0616 -1.8342 C 0 0 0 0 0 0 -0.4969 1.3789 -1.7841 N 0 0 0 0 0 0 -0.6520 0.4131 -2.0332 H 0 0 0 0 0 0 -1.4737 2.2001 -1.3327 N 0 0 0 0 0 0 1.8162 1.4764 -2.2573 N 0 0 0 0 0 0 -7.3441 0.0036 -0.2144 O 0 0 0 0 0 0 -7.2070 4.4640 -1.0672 H 0 0 0 0 0 0 -8.2750 2.2355 -1.2416 H 0 0 0 0 0 0 -5.0633 0.5120 1.0683 H 0 0 0 0 0 0 -4.0036 2.7287 1.2587 H 0 0 0 0 0 0 -5.5766 5.9245 0.4325 H 0 0 0 0 0 0 -3.1878 3.5312 -0.6878 H 0 0 0 0 0 0 1.8910 0.5198 -2.5626 H 0 0 0 0 0 0 2.6560 2.0370 -2.2835 H 0 0 0 0 0 0 -6.8900 -0.6930 0.2337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00045329 > 16.064 > 4.52876e-05 > 1 > ZINC00045329-45 $$$$ ZINC00045330 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.3430 7.7220 0.1924 C 0 0 0 0 0 0 -6.3286 8.7280 0.2283 C 0 0 0 0 0 0 -7.6922 8.3766 0.2143 C 0 0 0 0 0 0 -8.0673 7.0217 0.1645 C 0 0 0 0 0 0 -7.0815 6.0160 0.1286 C 0 0 0 0 0 0 -5.7113 6.3568 0.1422 C 0 0 0 0 0 0 -4.7028 5.2857 0.1038 C 0 0 0 0 0 0 -3.4419 5.5336 0.1139 N 0 0 0 0 0 0 -2.5996 4.4705 0.0758 N 0 0 0 0 0 0 -1.2599 4.5412 0.0795 C 0 0 0 0 0 0 -0.6269 5.5984 0.1186 O 0 0 0 0 0 0 -0.5821 3.1909 0.0307 C 0 0 0 0 0 0 0.7810 3.0577 0.0269 N 0 0 0 0 0 0 0.8712 1.7447 -0.0210 C 0 0 0 0 0 0 -0.3071 1.1228 -0.0447 N 0 0 0 0 0 0 -0.4816 0.1291 -0.0811 H 0 0 0 0 0 0 -1.2901 2.0529 -0.0115 N 0 0 0 0 0 0 2.0547 1.0458 -0.0455 N 0 0 0 0 0 0 -8.6561 9.3388 0.2487 O 0 0 0 0 0 0 -4.3000 8.0067 0.2036 H 0 0 0 0 0 0 -6.0234 9.7633 0.2664 H 0 0 0 0 0 0 -9.1140 6.7541 0.1539 H 0 0 0 0 0 0 -7.3889 4.9812 0.0905 H 0 0 0 0 0 0 -5.0591 4.2548 0.0659 H 0 0 0 0 0 0 -2.9982 3.5423 0.0415 H 0 0 0 0 0 0 2.1165 0.0413 -0.0822 H 0 0 0 0 0 0 2.9226 1.5620 -0.0260 H 0 0 0 0 0 0 -8.3154 10.2194 0.2812 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00045330 > 11.0508 > 6.35127e-05 > 1 > ZINC00045330-46 $$$$ ZINC00046596 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.5939 -3.2749 5.4552 C 0 0 0 0 0 0 -2.6199 -2.4650 4.9347 C 0 0 0 0 0 0 -2.4451 -1.8082 3.7016 C 0 0 0 0 0 0 -1.2404 -1.9547 2.9710 C 0 0 0 0 0 0 -0.2156 -2.7737 3.5059 C 0 0 0 0 0 0 -0.3919 -3.4281 4.7400 C 0 0 0 0 0 0 -1.0619 -1.2867 1.7155 N 0 0 0 0 0 0 -1.9726 -1.2610 0.7278 C 0 0 0 0 0 0 -3.0772 -1.8038 0.7243 O 0 0 0 0 0 0 -1.4784 -0.4601 -0.4687 C 0 0 0 0 0 0 -0.0789 -0.0084 -0.0396 C 0 0 2 0 0 0 0.6624 -0.4929 -0.6758 H 0 0 0 0 0 0 0.0396 -0.6017 1.3653 C 0 0 0 0 0 0 1.0494 -0.4218 2.0469 O 0 0 0 0 0 0 0.0907 1.4433 -0.1067 N 0 0 0 0 0 0 1.2641 2.1766 -0.0861 C 0 0 0 0 0 0 2.5238 1.6674 -0.1219 C 0 0 0 0 0 0 3.6415 2.4753 -0.0933 N 0 0 0 0 0 0 4.5790 2.1001 -0.1069 H 0 0 0 0 0 0 3.5299 3.8571 -0.0214 C 0 0 0 0 0 0 4.5208 4.5747 0.0029 O 0 0 0 0 0 0 2.2459 4.3790 0.0226 N 0 0 0 0 0 0 2.1526 5.3796 0.0822 H 0 0 0 0 0 0 1.0741 3.6285 -0.0006 C 0 0 0 0 0 0 -0.0193 4.1917 0.0534 O 0 0 0 0 0 0 -1.7287 -3.7778 6.4019 H 0 0 0 0 0 0 -3.5443 -2.3471 5.4812 H 0 0 0 0 0 0 -3.2493 -1.1932 3.3230 H 0 0 0 0 0 0 0.7180 -2.9061 2.9777 H 0 0 0 0 0 0 0.3980 -4.0478 5.1389 H 0 0 0 0 0 0 -2.1589 0.3705 -0.6575 H 0 0 0 0 0 0 -1.4499 -1.0935 -1.3556 H 0 0 0 0 0 0 -0.7161 2.0240 0.0932 H 0 0 0 0 0 0 2.6822 0.6007 -0.1684 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00046596 > 11_R_15_13_10_12 > -6.50041 > 7.88778e-05 > 1 > 11_R_15_13_10_12 > 11_R_15_13_10_12 > ZINC00046596-47 $$$$ ZINC00046907 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.1612 2.7011 -3.1942 C 0 0 0 0 0 0 -1.0717 3.6681 -2.4956 C 0 0 0 0 0 0 -1.2794 3.8516 -1.0925 C 0 0 0 0 0 0 -2.2100 4.8358 -1.0640 C 0 0 0 0 0 0 -2.5245 5.2239 -2.3349 N 0 0 0 0 0 0 -3.1872 5.9387 -2.6019 H 0 0 0 0 0 0 -1.8140 4.5000 -3.2291 N 0 0 0 0 0 0 -2.7106 5.3521 0.0852 O 0 0 0 0 0 0 -2.1269 4.9789 1.2790 C 0 0 0 0 0 0 -1.1694 4.0146 1.3494 C 0 0 0 0 0 0 -0.7261 3.1898 0.1416 C 0 0 2 0 0 0 0.7672 2.9467 0.0496 C 0 0 0 0 0 0 1.8031 3.8942 -0.0387 C 0 0 0 0 0 0 3.1311 3.4188 -0.1227 C 0 0 0 0 0 0 3.4019 2.0278 -0.1173 C 0 0 0 0 0 0 2.3512 1.0862 -0.0309 C 0 0 0 0 0 0 1.0409 1.5852 0.0500 C 0 0 0 0 0 0 -0.1597 0.8816 0.1361 N 0 0 0 0 0 0 -1.1985 1.7220 0.2011 C 0 0 0 0 0 0 -2.3711 1.3812 0.3256 O 0 0 0 0 0 0 4.4331 4.5424 -0.2363 Cl 0 0 0 0 0 0 -0.5659 3.6491 2.5895 C 0 0 0 0 0 0 -0.0881 3.3699 3.6072 N 0 0 0 0 0 0 -2.6153 5.7145 2.3455 N 0 0 0 0 0 0 -0.3741 1.6763 -2.8919 H 0 0 0 0 0 0 -0.2754 2.7549 -4.2773 H 0 0 0 0 0 0 0.8826 2.9107 -2.9621 H 0 0 0 0 0 0 1.5919 4.9537 -0.0492 H 0 0 0 0 0 0 4.4247 1.6860 -0.1809 H 0 0 0 0 0 0 2.5559 0.0254 -0.0277 H 0 0 0 0 0 0 -0.2303 -0.1231 0.1745 H 0 0 0 0 0 0 -3.3810 6.3628 2.2186 H 0 0 0 0 0 0 -2.3693 5.5239 3.3090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 22 23 3 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC00046907 > 11_R_19_3_10_12 > 25.9777 > 0.000140335 > 1 > 11_R_19_3_10_12 > 11_R_19_3_10_12 > ZINC00046907-48 $$$$ ZINC00046907 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.1472 2.6974 -3.2225 C 0 0 0 0 0 0 -1.0716 3.5993 -2.4740 C 0 0 0 0 0 0 -1.2869 3.7753 -1.1333 C 0 0 0 0 0 0 -2.2977 4.7582 -1.0737 C 0 0 0 0 0 0 -2.6866 5.1998 -2.2548 N 0 0 0 0 0 0 -2.0180 4.5908 -4.1098 H 0 0 0 0 0 0 -1.9312 4.4760 -3.1083 N 0 0 0 0 0 0 -2.8267 5.2766 0.0784 O 0 0 0 0 0 0 -2.1768 4.9436 1.2512 C 0 0 0 0 0 0 -1.1776 4.0179 1.3121 C 0 0 0 0 0 0 -0.7293 3.1624 0.1231 C 0 0 2 0 0 0 0.7660 2.9262 0.0342 C 0 0 0 0 0 0 1.7946 3.8775 -0.0910 C 0 0 0 0 0 0 3.1258 3.4092 -0.1631 C 0 0 0 0 0 0 3.4071 2.0214 -0.1086 C 0 0 0 0 0 0 2.3638 1.0758 0.0154 C 0 0 0 0 0 0 1.0500 1.5678 0.0822 C 0 0 0 0 0 0 -0.1449 0.8593 0.1969 N 0 0 0 0 0 0 -1.1902 1.6935 0.2325 C 0 0 0 0 0 0 -2.3600 1.3459 0.3616 O 0 0 0 0 0 0 4.4188 4.5373 -0.3253 Cl 0 0 0 0 0 0 -0.5214 3.7202 2.5439 C 0 0 0 0 0 0 -0.0030 3.4868 3.5534 N 0 0 0 0 0 0 -2.6522 5.6817 2.3236 N 0 0 0 0 0 0 -0.2711 1.6639 -2.8988 H 0 0 0 0 0 0 -0.3330 2.7354 -4.2960 H 0 0 0 0 0 0 0.8913 2.9812 -3.0503 H 0 0 0 0 0 0 1.5751 4.9346 -0.1370 H 0 0 0 0 0 0 4.4323 1.6851 -0.1627 H 0 0 0 0 0 0 2.5764 0.0173 0.0571 H 0 0 0 0 0 0 -0.2084 -0.1439 0.2722 H 0 0 0 0 0 0 -3.4368 6.3089 2.2015 H 0 0 0 0 0 0 -2.3688 5.5247 3.2823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 22 23 3 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC00046907 > 11_R_19_3_10_12 > 33.3031 > 4.19053e-05 > 1 > 11_R_19_3_10_12 > 11_R_19_3_10_12 > ZINC00046907-49 $$$$ ZINC00047075 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -8.4954 -0.3504 1.3897 C 0 0 0 0 0 0 -7.1811 0.3225 1.0510 C 0 0 0 0 0 0 -7.0262 1.7109 1.2415 C 0 0 0 0 0 0 -5.8050 2.3341 0.9232 C 0 0 0 0 0 0 -4.7401 1.5629 0.4167 C 0 0 0 0 0 0 -4.8754 0.1763 0.2289 C 0 0 0 0 0 0 -6.1072 -0.4412 0.5467 C 0 0 0 0 0 0 -3.7083 -0.5524 -0.3106 C 0 0 0 0 0 0 -2.5604 0.0920 -0.6933 C 0 0 0 0 0 0 -2.4358 1.5463 -0.4167 C 0 0 0 0 0 0 -1.4310 2.2268 -0.6172 O 0 0 0 0 0 0 -3.5125 2.1700 0.0920 N 0 0 0 0 0 0 -3.4159 3.1597 0.2523 H 0 0 0 0 0 0 -1.2777 -0.5653 -1.1512 C 0 0 0 0 0 0 -0.9945 -1.6603 -1.7703 N 0 0 0 0 0 0 -1.9065 -2.4409 -2.3997 C 0 0 0 0 0 0 -2.6686 -2.0564 -3.8182 S 0 0 0 0 0 0 -2.1208 -3.5925 -1.7522 N 0 0 0 0 0 0 -3.8794 -1.8853 -0.2982 O 0 0 0 0 0 0 -8.4675 -0.7397 2.4076 H 0 0 0 0 0 0 -9.3266 0.3511 1.3121 H 0 0 0 0 0 0 -8.6925 -1.1798 0.7097 H 0 0 0 0 0 0 -7.8428 2.3030 1.6293 H 0 0 0 0 0 0 -5.6970 3.3990 1.0686 H 0 0 0 0 0 0 -6.2341 -1.5042 0.4020 H 0 0 0 0 0 0 -0.4127 0.0778 -0.9697 H 0 0 0 0 0 0 -1.5001 -3.8523 -1.0002 H 0 0 0 0 0 0 -2.7277 -4.2678 -2.1970 H 0 0 0 0 0 0 -3.1460 -2.2885 -0.7458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00047075 > -0.51557 > 0.000101445 > 1 > ZINC00047075-50 $$$$ ZINC00047076 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.3614 7.5218 0.4106 C 0 0 0 0 0 0 -1.3544 6.0222 0.1960 C 0 0 0 0 0 0 -2.5658 5.3315 -0.0130 C 0 0 0 0 0 0 -2.5582 3.9386 -0.2160 C 0 0 0 0 0 0 -1.3349 3.2396 -0.2107 C 0 0 0 0 0 0 -0.1179 3.9161 -0.0071 C 0 0 0 0 0 0 -0.1336 5.3147 0.1970 C 0 0 0 0 0 0 1.1152 3.1050 -0.0250 C 0 0 0 0 0 0 1.0853 1.7510 -0.2081 C 0 0 0 0 0 0 -0.2171 1.0607 -0.3959 C 0 0 0 0 0 0 -0.3927 -0.1495 -0.5117 O 0 0 0 0 0 0 -1.3112 1.8433 -0.4067 N 0 0 0 0 0 0 -2.1882 1.3665 -0.5414 H 0 0 0 0 0 0 2.3655 0.9736 -0.2319 C 0 0 0 0 0 0 2.5024 -0.2765 -0.4564 N 0 0 0 0 0 0 3.7560 -0.7930 -0.3820 C 0 0 0 0 0 0 4.7622 -0.9479 -1.6868 S 0 0 0 0 0 0 4.1123 -1.1692 0.8538 N 0 0 0 0 0 0 2.2436 3.8284 0.1329 O 0 0 0 0 0 0 -0.5494 7.8236 1.0729 H 0 0 0 0 0 0 -1.2378 8.0385 -0.5415 H 0 0 0 0 0 0 -2.2996 7.8488 0.8600 H 0 0 0 0 0 0 -3.5047 5.8666 -0.0194 H 0 0 0 0 0 0 -3.4917 3.4184 -0.3741 H 0 0 0 0 0 0 0.7914 5.8507 0.3526 H 0 0 0 0 0 0 3.2489 1.5912 -0.0410 H 0 0 0 0 0 0 3.4167 -1.1743 1.5815 H 0 0 0 0 0 0 5.0121 -1.6103 0.9663 H 0 0 0 0 0 0 2.9928 3.2629 0.0373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00047076 > -9.83237 > 0.000218915 > 1 > ZINC00047076-51 $$$$ ZINC00047076 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.3684 7.4810 -0.4410 C 0 0 0 0 0 0 -1.3454 5.9913 -0.1685 C 0 0 0 0 0 0 -2.5388 5.3091 0.1335 C 0 0 0 0 0 0 -2.5079 3.9257 0.3871 C 0 0 0 0 0 0 -1.3008 3.2018 0.3470 C 0 0 0 0 0 0 -0.0997 3.8926 0.0449 C 0 0 0 0 0 0 -0.1279 5.2833 -0.2102 C 0 0 0 0 0 0 1.1135 3.1669 0.0097 C 0 0 0 0 0 0 1.0962 1.7671 0.2530 C 0 0 0 0 0 0 -0.1658 1.1837 0.5567 C 0 0 0 0 0 0 -0.2855 -0.1481 0.8218 O 0 0 0 0 0 0 -1.3133 1.8818 0.5985 N 0 0 0 0 0 0 0.5725 -0.5578 0.8622 H 0 0 0 0 0 0 2.3549 0.9671 0.1615 C 0 0 0 0 0 0 2.4738 -0.2693 0.4656 N 0 0 0 0 0 0 3.6897 -0.8664 0.3116 C 0 0 0 0 0 0 4.5392 -1.4538 1.5979 S 0 0 0 0 0 0 4.1317 -0.9819 -0.9513 N 0 0 0 0 0 0 2.2834 3.8402 -0.2614 O 0 0 0 0 0 0 -1.2139 8.0356 0.4848 H 0 0 0 0 0 0 -0.5836 7.7610 -1.1444 H 0 0 0 0 0 0 -2.3245 7.7855 -0.8682 H 0 0 0 0 0 0 -3.4793 5.8404 0.1726 H 0 0 0 0 0 0 -3.4199 3.3974 0.6197 H 0 0 0 0 0 0 0.7874 5.8085 -0.4413 H 0 0 0 0 0 0 3.2287 1.5214 -0.1974 H 0 0 0 0 0 0 3.5400 -0.7252 -1.7240 H 0 0 0 0 0 0 5.0086 -1.4624 -1.0911 H 0 0 0 0 0 0 3.0305 3.5604 0.2455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00047076 > -42.6819 > 8.8088e-05 > 1 > ZINC00047076-52 $$$$ ZINC00048545 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.3570 9.2138 -0.6709 C 0 0 0 0 0 0 4.4319 8.3199 -0.0692 O 0 0 0 0 0 0 4.7536 6.9817 -0.0266 C 0 0 0 0 0 0 3.8137 6.1193 0.5702 C 0 0 0 0 0 0 4.0568 4.7354 0.6577 C 0 0 0 0 0 0 5.2485 4.1847 0.1346 C 0 0 0 0 0 0 6.2002 5.0470 -0.4479 C 0 0 0 0 0 0 5.9566 6.4322 -0.5341 C 0 0 0 0 0 0 5.5450 2.7398 0.2097 C 0 0 0 0 0 0 4.7357 1.7753 -0.0712 N 0 0 0 0 0 0 3.5083 2.0501 -0.5839 N 0 0 0 0 0 0 2.5670 1.1445 -0.8730 C 0 0 0 0 0 0 2.6787 -0.0754 -0.7408 O 0 0 0 0 0 0 1.3150 1.7590 -1.3873 C 0 0 0 0 0 0 0.2839 0.9858 -1.7265 N 0 0 0 0 0 0 0.2634 -0.0239 -1.6687 H 0 0 0 0 0 0 -0.7391 1.7589 -2.1563 N 0 0 0 0 0 0 -0.2198 2.9718 -2.0304 C 0 0 0 0 0 0 1.0543 3.0555 -1.5647 N 0 0 0 0 0 0 -0.9241 4.1175 -2.3588 N 0 0 0 0 0 0 6.3109 9.2161 -0.1419 H 0 0 0 0 0 0 5.5249 8.9674 -1.7202 H 0 0 0 0 0 0 4.9562 10.2266 -0.6308 H 0 0 0 0 0 0 2.8966 6.5280 0.9697 H 0 0 0 0 0 0 3.3245 4.1042 1.1411 H 0 0 0 0 0 0 7.1235 4.6480 -0.8435 H 0 0 0 0 0 0 6.7099 7.0523 -0.9953 H 0 0 0 0 0 0 6.5540 2.4678 0.5220 H 0 0 0 0 0 0 3.2775 3.0211 -0.7563 H 0 0 0 0 0 0 -0.4084 4.9771 -2.4483 H 0 0 0 0 0 0 -1.7754 4.0033 -2.8847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00048545 > -23.6667 > 6.42641e-05 > 1 > ZINC00048545-53 $$$$ ZINC00048546 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -8.5957 -2.2871 0.0576 C 0 0 0 0 0 0 -8.4333 -0.8763 0.0429 O 0 0 0 0 0 0 -7.1526 -0.3700 0.0334 C 0 0 0 0 0 0 -7.0219 1.0322 0.0178 C 0 0 0 0 0 0 -5.7514 1.6400 0.0073 C 0 0 0 0 0 0 -4.5822 0.8509 0.0123 C 0 0 0 0 0 0 -4.7079 -0.5569 0.0279 C 0 0 0 0 0 0 -5.9794 -1.1637 0.0384 C 0 0 0 0 0 0 -3.2671 1.5110 0.0011 C 0 0 0 0 0 0 -2.1668 0.8464 0.0052 N 0 0 0 0 0 0 -1.0142 1.5596 -0.0059 N 0 0 0 0 0 0 0.2157 1.0312 -0.0078 C 0 0 0 0 0 0 0.4786 -0.1728 -0.0015 O 0 0 0 0 0 0 1.2896 2.0591 -0.0214 C 0 0 0 0 0 0 2.5684 1.6840 -0.0416 N 0 0 0 0 0 0 2.8995 0.7282 -0.0500 H 0 0 0 0 0 0 3.3613 2.7793 -0.0532 N 0 0 0 0 0 0 2.4616 3.7523 -0.0416 C 0 0 0 0 0 0 1.1525 3.3865 -0.0144 N 0 0 0 0 0 0 2.8177 5.0901 -0.0486 N 0 0 0 0 0 0 -8.1588 -2.7480 -0.8294 H 0 0 0 0 0 0 -8.1536 -2.7300 0.9510 H 0 0 0 0 0 0 -9.6589 -2.5267 0.0631 H 0 0 0 0 0 0 -7.9103 1.6468 0.0138 H 0 0 0 0 0 0 -5.6850 2.7182 -0.0047 H 0 0 0 0 0 0 -3.8270 -1.1837 0.0319 H 0 0 0 0 0 0 -6.0251 -2.2417 0.0502 H 0 0 0 0 0 0 -3.2486 2.6024 -0.0111 H 0 0 0 0 0 0 -1.0761 2.5694 -0.0148 H 0 0 0 0 0 0 3.7830 5.3140 0.1320 H 0 0 0 0 0 0 2.1098 5.7683 0.1781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00048546 > -28.4317 > 8.48282e-05 > 1 > ZINC00048546-54 $$$$ ZINC00048872 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.1740 5.5843 -3.9121 C 0 0 0 0 0 0 -3.0196 6.3802 -2.7611 C 0 0 0 0 0 0 -2.7946 5.7752 -1.5096 C 0 0 0 0 0 0 -2.7231 4.3697 -1.4028 C 0 0 0 0 0 0 -2.8809 3.5754 -2.5604 C 0 0 0 0 0 0 -3.1053 4.1817 -3.8113 C 0 0 0 0 0 0 -2.4738 3.7130 -0.0496 C 0 0 1 0 0 0 -2.3618 4.4966 0.7012 H 0 0 0 0 0 0 -3.6280 2.8289 0.4088 C 0 0 0 0 0 0 -4.9383 3.4418 0.6785 C 0 0 0 0 0 0 -5.9365 2.5567 1.0834 N 0 0 0 0 0 0 -5.7746 1.1926 1.2618 C 0 0 0 0 0 0 -4.5066 0.6822 1.0287 N 0 0 0 0 0 0 -3.4693 1.4933 0.6225 C 0 0 0 0 0 0 -2.2559 0.8660 0.4618 O 0 0 0 0 0 0 -1.1259 1.5998 0.1922 C 0 0 0 0 0 0 -1.1726 2.9295 -0.0487 C 0 0 0 0 0 0 0.0136 3.6866 -0.2972 C 0 0 0 0 0 0 1.0026 4.2650 -0.4666 N 0 0 0 0 0 0 0.0159 0.8193 0.2014 N 0 0 0 0 0 0 -6.6973 0.4710 1.6166 O 0 0 0 0 0 0 -5.2055 4.6392 0.6013 O 0 0 0 0 0 0 -3.3473 6.0501 -4.8714 H 0 0 0 0 0 0 -3.0763 7.4564 -2.8369 H 0 0 0 0 0 0 -2.6855 6.3985 -0.6334 H 0 0 0 0 0 0 -2.8311 2.4978 -2.4957 H 0 0 0 0 0 0 -3.2256 3.5713 -4.6945 H 0 0 0 0 0 0 -0.0259 -0.1764 0.3729 H 0 0 0 0 0 0 0.9396 1.1851 0.0027 H 0 0 0 0 0 0 -4.3812 -0.3092 1.1693 H 0 0 0 0 0 0 -6.8489 2.9458 1.2632 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 22 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 21 2 0 0 0 13 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00048872 > 7_R_9_17_4_8 > -0.7504 > 8.72654e-05 > 1 > 7_R_9_17_4_8 > 7_R_9_17_4_8 > ZINC00048872-55 $$$$ ZINC00048922 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.9926 -5.2188 -1.1980 C 0 0 0 0 0 0 -3.7713 -4.8895 -0.5791 C 0 0 0 0 0 0 -3.6904 -3.7691 0.2705 C 0 0 0 0 0 0 -4.8305 -2.9715 0.5030 C 0 0 0 0 0 0 -6.0538 -3.3074 -0.1130 C 0 0 0 0 0 0 -6.1335 -4.4272 -0.9636 C 0 0 0 0 0 0 -4.7684 -1.8998 1.3110 N 0 0 0 0 0 0 -4.0859 -0.7310 0.9742 C 0 0 0 0 0 0 -4.6059 0.4285 0.4408 C 0 0 0 0 0 0 -3.5870 1.4492 0.2296 C 0 0 0 0 0 0 -2.3058 0.9787 0.6514 C 0 0 0 0 0 0 -2.3765 -0.6575 1.2806 S 0 0 0 0 0 0 -1.2205 1.8387 0.5157 C 0 0 0 0 0 0 -1.3850 3.0600 0.0093 N 0 0 0 0 0 0 -2.6134 3.3927 -0.3422 C 0 0 0 0 0 0 -3.7284 2.6856 -0.2784 N 0 0 0 0 0 0 -2.7561 4.6458 -0.8444 N 0 0 0 0 0 0 0.0177 1.4932 0.8768 N 0 0 0 0 0 0 -5.9622 0.6861 0.0921 C 0 0 0 0 0 0 -7.0799 0.8446 -0.1682 N 0 0 0 0 0 0 -5.0548 -6.0784 -1.8500 H 0 0 0 0 0 0 -2.8956 -5.4975 -0.7530 H 0 0 0 0 0 0 -2.7505 -3.5325 0.7467 H 0 0 0 0 0 0 -6.9381 -2.7077 0.0500 H 0 0 0 0 0 0 -7.0717 -4.6775 -1.4371 H 0 0 0 0 0 0 -5.6864 -1.6918 1.6794 H 0 0 0 0 0 0 -3.6217 4.8730 -1.3057 H 0 0 0 0 0 0 -1.9190 5.1462 -1.0946 H 0 0 0 0 0 0 0.2157 0.6130 1.3260 H 0 0 0 0 0 0 0.7634 2.1690 0.8123 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 3 0 0 0 M END > ZINC00048922 > -123.76 > 0.00014645 > 1 > ZINC00048922-56 $$$$ ZINC00048922 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.9623 -5.2230 -1.1906 C 0 0 0 0 0 0 -3.7809 -4.9368 -0.4802 C 0 0 0 0 0 0 -3.7232 -3.8165 0.3712 C 0 0 0 0 0 0 -4.8476 -2.9754 0.5125 C 0 0 0 0 0 0 -6.0332 -3.2707 -0.1922 C 0 0 0 0 0 0 -6.0883 -4.3906 -1.0444 C 0 0 0 0 0 0 -4.8075 -1.9011 1.3189 N 0 0 0 0 0 0 -4.1154 -0.7343 0.9979 C 0 0 0 0 0 0 -4.6291 0.4498 0.5130 C 0 0 0 0 0 0 -3.5968 1.4556 0.3014 C 0 0 0 0 0 0 -2.3168 0.9669 0.6655 C 0 0 0 0 0 0 -2.3939 -0.6890 1.2500 S 0 0 0 0 0 0 -1.2267 1.8150 0.5220 C 0 0 0 0 0 0 -1.3944 3.0538 0.0521 N 0 0 0 0 0 0 -2.6058 3.4725 -0.2768 C 0 0 0 0 0 0 -2.7185 4.7498 -0.7500 N 0 0 0 0 0 0 0.0202 1.4515 0.8367 N 0 0 0 0 0 0 -5.9883 0.7416 0.2109 C 0 0 0 0 0 0 -7.0869 1.0015 -0.0367 N 0 0 0 0 0 0 -5.0081 -6.0859 -1.8407 H 0 0 0 0 0 0 -2.9215 -5.5838 -0.5826 H 0 0 0 0 0 0 -2.8148 -3.6249 0.9225 H 0 0 0 0 0 0 -6.9104 -2.6464 -0.0956 H 0 0 0 0 0 0 -6.9975 -4.6148 -1.5840 H 0 0 0 0 0 0 -5.7332 -1.7151 1.6828 H 0 0 0 0 0 0 -3.5925 5.1262 -1.0791 H 0 0 0 0 0 0 -1.8802 5.3011 -0.8657 H 0 0 0 0 0 0 0.2466 0.5390 1.2038 H 0 0 0 0 0 0 0.7904 2.0949 0.7243 H 0 0 0 0 0 0 -3.6887 2.7101 -0.1617 N 0 3 0 0 0 0 -4.6206 3.0483 -0.4166 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 3 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00048922 > -99.9531 > 0.0001506 > 1 > ZINC00048922-57 $$$$ ZINC00048922 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.9581 -5.2366 -1.1948 C 0 0 0 0 0 0 -3.7818 -4.9415 -0.4795 C 0 0 0 0 0 0 -3.7310 -3.8120 0.3602 C 0 0 0 0 0 0 -4.8572 -2.9709 0.4849 C 0 0 0 0 0 0 -6.0377 -3.2749 -0.2248 C 0 0 0 0 0 0 -6.0859 -4.4038 -1.0652 C 0 0 0 0 0 0 -4.8238 -1.8870 1.2791 N 0 0 0 0 0 0 -4.1183 -0.7286 0.9550 C 0 0 0 0 0 0 -4.6124 0.4448 0.4308 C 0 0 0 0 0 0 -3.5730 1.4430 0.2254 C 0 0 0 0 0 0 -2.3046 0.9557 0.6388 C 0 0 0 0 0 0 -2.4057 -0.6854 1.2581 S 0 0 0 0 0 0 -1.2130 1.7974 0.5063 C 0 0 0 0 0 0 -1.3710 3.0220 0.0035 N 0 3 0 0 0 0 -2.5844 3.4248 -0.3671 C 0 0 0 0 0 0 -2.7404 4.6829 -0.8817 N 0 0 0 0 0 0 0.0203 1.4383 0.8647 N 0 0 0 0 0 0 -5.9582 0.7414 0.0815 C 0 0 0 0 0 0 -7.0575 0.9703 -0.1925 N 0 0 0 0 0 0 -4.9986 -6.1065 -1.8359 H 0 0 0 0 0 0 -2.9211 -5.5887 -0.5692 H 0 0 0 0 0 0 -2.8264 -3.6136 0.9152 H 0 0 0 0 0 0 -6.9162 -2.6505 -0.1412 H 0 0 0 0 0 0 -6.9912 -4.6347 -1.6086 H 0 0 0 0 0 0 -5.7537 -1.6998 1.6331 H 0 0 0 0 0 0 -3.6587 4.9858 -1.1753 H 0 0 0 0 0 0 -1.9632 5.3108 -1.0098 H 0 0 0 0 0 0 0.2087 0.5226 1.2544 H 0 0 0 0 0 0 0.8364 2.0280 0.7818 H 0 0 0 0 0 0 -3.6855 2.6860 -0.2741 N 0 0 0 0 0 0 -0.5507 3.6231 -0.0834 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 30 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 3 0 0 0 M CHG 1 14 1 M END > ZINC00048922 > -98.2536 > 0.000255716 > 1 > ZINC00048922-58 $$$$ ZINC00050143 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.1047 3.3467 -2.5399 C 0 0 0 0 0 0 -4.3113 3.6415 -1.2771 C 0 0 0 0 0 0 -2.9894 3.9325 -1.1847 C 0 0 0 0 0 0 -2.3416 4.3014 0.1590 C 0 0 1 0 0 0 -0.9184 3.7917 0.3524 C 0 0 0 0 0 0 -0.4668 2.4587 0.3842 C 0 0 0 0 0 0 0.9141 2.2305 0.5813 C 0 0 0 0 0 0 1.8111 3.3155 0.7429 C 0 0 0 0 0 0 1.3436 4.6486 0.7126 C 0 0 0 0 0 0 -0.0323 4.8483 0.5161 C 0 0 0 0 0 0 -0.7405 6.0454 0.4549 N 0 0 0 0 0 0 -2.0429 5.8147 0.2615 C 0 0 0 0 0 0 -2.9097 6.6826 0.2055 O 0 0 0 0 0 0 -3.2691 3.8916 1.2946 C 0 0 0 0 0 0 -4.5725 3.6004 1.0904 C 0 0 0 0 0 0 -5.1203 3.5726 -0.1671 O 0 0 0 0 0 0 -5.4985 3.2810 2.0651 N 0 0 0 0 0 0 -2.7069 3.9001 2.6074 C 0 0 0 0 0 0 -2.2885 3.8978 3.6877 N 0 0 0 0 0 0 -2.1115 3.9207 -2.3845 C 0 0 0 0 0 0 -1.3350 4.8344 -2.6552 O 0 0 0 0 0 0 -2.1380 2.7136 -3.3159 C 0 0 0 0 0 0 -4.9277 2.3268 -2.8806 H 0 0 0 0 0 0 -6.1731 3.4527 -2.3486 H 0 0 0 0 0 0 -4.8463 4.0407 -3.3404 H 0 0 0 0 0 0 -1.1518 1.6320 0.2632 H 0 0 0 0 0 0 1.2907 1.2179 0.6111 H 0 0 0 0 0 0 2.8634 3.1223 0.8934 H 0 0 0 0 0 0 2.0230 5.4791 0.8378 H 0 0 0 0 0 0 -0.3210 6.9578 0.5369 H 0 0 0 0 0 0 -6.4768 3.1909 1.8258 H 0 0 0 0 0 0 -5.3082 3.3837 3.0542 H 0 0 0 0 0 0 -2.5212 1.8335 -2.8004 H 0 0 0 0 0 0 -2.7648 2.9193 -4.1830 H 0 0 0 0 0 0 -1.1293 2.4943 -3.6658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00050143 > 4_S_12_3_14_5 > 14.6262 > 0.000105781 > 1 > 4_S_12_3_14_5 > 4_S_12_3_14_5 > ZINC00050143-59 $$$$ ZINC00050252 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.7172 3.4759 0.4762 C 0 0 0 0 0 0 1.5545 1.9973 0.1897 C 0 0 0 0 0 0 0.2704 1.4614 -0.0484 C 0 0 0 0 0 0 0.1178 0.0849 -0.3088 C 0 0 0 0 0 0 1.2503 -0.7510 -0.3248 C 0 0 0 0 0 0 2.5350 -0.2240 -0.0903 C 0 0 0 0 0 0 2.6858 1.1530 0.1700 C 0 0 0 0 0 0 1.0484 -2.4920 -0.6920 S 0 0 0 0 0 0 2.3698 -3.0772 -0.9620 O 0 0 0 0 0 0 0.1412 -3.0834 0.2991 O 0 0 0 0 0 0 0.2037 -2.4682 -2.1762 N 0 0 1 0 0 0 0.9784 -2.1188 -3.3637 C 0 0 0 0 0 0 1.4878 -3.3389 -4.0489 C 0 0 0 0 0 0 0.6858 -4.3651 -4.3610 N 0 0 0 0 0 0 1.3773 -5.4018 -4.9698 N 0 0 0 0 0 0 2.6775 -5.1303 -5.0807 C 0 0 0 0 0 0 3.1806 -3.5656 -4.4688 S 0 0 0 0 0 0 3.5811 -6.0053 -5.6436 N 0 0 0 0 0 0 1.6409 3.6619 1.5479 H 0 0 0 0 0 0 2.6878 3.8361 0.1337 H 0 0 0 0 0 0 0.9462 4.0588 -0.0287 H 0 0 0 0 0 0 -0.6011 2.1006 -0.0298 H 0 0 0 0 0 0 -0.8582 -0.3406 -0.4931 H 0 0 0 0 0 0 3.3950 -0.8778 -0.1078 H 0 0 0 0 0 0 3.6713 1.5558 0.3564 H 0 0 0 0 0 0 -0.1708 -3.4091 -2.3114 H 0 0 0 0 0 0 0.3389 -1.5757 -4.0593 H 0 0 0 0 0 0 1.8098 -1.4622 -3.1038 H 0 0 0 0 0 0 3.2639 -6.9559 -5.7583 H 0 0 0 0 0 0 4.5555 -5.8956 -5.4113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00050252 > -41.361 > 0.000159837 > 1 > 11_R_8_12_26 > 11_R_8_12_26 > ZINC00050252-60 $$$$ ZINC00055706 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.0104 2.8622 -0.6472 C 0 0 0 0 0 0 -3.0561 1.6342 0.0394 C 0 0 0 0 0 0 -1.9674 1.2403 0.8390 C 0 0 0 0 0 0 -0.8445 2.0802 0.9424 C 0 0 0 0 0 0 -0.7666 3.3318 0.2585 C 0 0 0 0 0 0 -1.8799 3.6982 -0.5376 C 0 0 0 0 0 0 0.5111 3.9089 0.5952 C 0 0 0 0 0 0 1.1634 3.0476 1.4374 C 0 0 0 0 0 0 0.3421 1.9489 1.6420 N 0 0 0 0 0 0 0.5901 1.1647 2.2268 H 0 0 0 0 0 0 1.0590 5.1913 0.1406 C 0 0 0 0 0 0 0.4118 5.9623 -0.6561 N 0 0 0 0 0 0 1.0080 7.1224 -1.0104 N 0 0 0 0 0 0 0.4256 8.0678 -1.7661 C 0 0 0 0 0 0 -0.7048 7.9521 -2.2359 O 0 0 0 0 0 0 1.2388 9.3297 -2.0651 C 0 0 0 0 0 0 1.2801 10.2639 -0.8815 C 0 0 0 0 0 0 2.1227 9.9245 0.3144 C 0 0 0 0 0 0 2.7965 8.8923 0.3616 O 0 0 0 0 0 0 2.1021 10.8150 1.3274 N 0 0 0 0 0 0 2.6546 10.6100 2.1414 H 0 0 0 0 0 0 1.4011 11.9664 1.3448 C 0 0 0 0 0 0 1.4235 12.7366 2.2951 O 0 0 0 0 0 0 0.6767 12.2035 0.2277 N 0 0 0 0 0 0 0.1240 13.0493 0.1794 H 0 0 0 0 0 0 0.6093 11.3754 -0.8777 N 0 0 0 0 0 0 -3.8453 3.1686 -1.2624 H 0 0 0 0 0 0 -3.9257 0.9979 -0.0487 H 0 0 0 0 0 0 -1.9992 0.2998 1.3668 H 0 0 0 0 0 0 -1.8597 4.6385 -1.0706 H 0 0 0 0 0 0 2.1362 3.1270 1.9030 H 0 0 0 0 0 0 2.0472 5.4779 0.5046 H 0 0 0 0 0 0 1.9234 7.2938 -0.6088 H 0 0 0 0 0 0 2.2493 9.0506 -2.3639 H 0 0 0 0 0 0 0.7926 9.8320 -2.9240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M END > ZINC00055706 > -18.7151 > 0.000106792 > 1 > ZINC00055706-61 $$$$ ZINC00055715 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1157 1.0026 0.0063 C 0 0 0 0 0 0 1.1517 1.6053 -0.0014 C 0 0 0 0 0 0 1.2265 3.0074 0.0066 C 0 0 0 0 0 0 0.1379 3.7967 0.0214 N 0 0 0 0 0 0 -1.0871 3.2264 0.0289 C 0 0 0 0 0 0 -1.2547 1.8256 0.0217 C 0 0 0 0 0 0 -2.2865 4.0886 0.0451 C 0 0 0 0 0 0 -2.2312 5.3751 0.0525 N 0 0 0 0 0 0 -3.4054 6.0580 0.0674 N 0 0 0 0 0 0 -3.4913 7.3955 0.0762 C 0 0 0 0 0 0 -2.5207 8.1538 0.0718 O 0 0 0 0 0 0 -4.8932 7.9951 0.0928 C 0 0 0 0 0 0 -4.8386 9.4446 0.1007 N 0 0 0 0 0 0 -5.9167 10.3001 0.1158 C 0 0 0 0 0 0 -5.4946 11.7699 0.1206 C 0 0 0 0 0 0 -4.3079 12.1018 0.1115 O 0 0 0 0 0 0 -6.5032 12.6571 0.1352 N 0 0 0 0 0 0 -6.2628 13.6320 0.1387 H 0 0 0 0 0 0 -7.8099 12.3439 0.1456 C 0 0 0 0 0 0 -8.6909 13.1931 0.1588 O 0 0 0 0 0 0 -8.0787 11.0167 0.1402 N 0 0 0 0 0 0 -9.0526 10.7460 0.1477 H 0 0 0 0 0 0 -7.1759 9.9579 0.1256 N 0 0 0 0 0 0 -0.2128 -0.0733 0.0004 H 0 0 0 0 0 0 2.0524 1.0095 -0.0133 H 0 0 0 0 0 0 2.1839 3.5072 0.0011 H 0 0 0 0 0 0 -2.2390 1.3810 0.0278 H 0 0 0 0 0 0 -3.2561 3.5893 0.0509 H 0 0 0 0 0 0 -4.2472 5.5038 0.0718 H 0 0 0 0 0 0 -5.4437 7.6562 -0.7860 H 0 0 0 0 0 0 -5.4273 7.6459 0.9776 H 0 0 0 0 0 0 -3.8852 9.8072 0.0940 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC00055715 > -44.4942 > 0.000165773 > 1 > ZINC00055715-62 $$$$ ZINC00055721 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 9.4750 -0.4969 -0.0890 C 0 0 0 0 0 0 8.3402 0.3328 -0.0746 C 0 0 0 0 0 0 7.0597 -0.2539 -0.0669 C 0 0 0 0 0 0 6.9849 -1.6647 -0.0741 C 0 0 0 0 0 0 8.0721 -2.4643 -0.0879 N 0 0 0 0 0 0 9.2881 -1.8892 -0.0951 C 0 0 0 0 0 0 5.8642 0.5972 -0.0520 C 0 0 0 0 0 0 4.6780 0.1055 -0.0444 N 0 0 0 0 0 0 3.6425 0.9766 -0.0308 N 0 0 0 0 0 0 2.3559 0.6022 -0.0217 C 0 0 0 0 0 0 1.9769 -0.5701 -0.0245 O 0 0 0 0 0 0 1.3132 1.7146 -0.0069 C 0 0 0 0 0 0 -0.0306 1.1684 0.0020 N 0 0 0 0 0 0 -1.2027 1.8898 0.0154 C 0 0 0 0 0 0 -2.4397 0.9908 0.0215 C 0 0 0 0 0 0 -2.3455 -0.2379 0.0147 O 0 0 0 0 0 0 -3.6182 1.6356 0.0346 N 0 0 0 0 0 0 -4.4524 1.0767 0.0390 H 0 0 0 0 0 0 -3.7703 2.9706 0.0424 C 0 0 0 0 0 0 -4.8695 3.5085 0.0543 O 0 0 0 0 0 0 -2.6148 3.6768 0.0361 N 0 0 0 0 0 0 -2.6933 4.6846 0.0417 H 0 0 0 0 0 0 -1.3112 3.1900 0.0227 N 0 0 0 0 0 0 10.4709 -0.0792 -0.0952 H 0 0 0 0 0 0 8.4597 1.4066 -0.0697 H 0 0 0 0 0 0 6.0338 -2.1776 -0.0688 H 0 0 0 0 0 0 10.1367 -2.5573 -0.1060 H 0 0 0 0 0 0 6.0114 1.6787 -0.0474 H 0 0 0 0 0 0 3.8818 1.9558 -0.0278 H 0 0 0 0 0 0 1.4437 2.3466 -0.8865 H 0 0 0 0 0 0 1.4590 2.3375 0.8768 H 0 0 0 0 0 0 -0.0477 0.1487 -0.0030 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC00055721 > -56.6637 > 0.000149688 > 1 > ZINC00055721-63 $$$$ ZINC00055801 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.9109 1.7784 1.6549 C 0 0 0 0 0 0 -0.4208 1.7016 1.2091 C 0 0 0 0 0 0 -0.9135 2.6681 0.3128 C 0 0 0 0 0 0 -0.0843 3.7124 -0.1418 C 0 0 0 0 0 0 1.2617 3.7988 0.3032 C 0 0 0 0 0 0 1.7443 2.8205 1.2035 C 0 0 0 0 0 0 2.1987 4.8574 -0.1201 C 0 0 0 0 0 0 1.8814 5.8198 -0.9102 N 0 0 0 0 0 0 2.8541 6.7132 -1.2063 N 0 0 0 0 0 0 2.6685 7.8251 -1.9375 C 0 0 0 0 0 0 1.5891 8.1338 -2.4377 O 0 0 0 0 0 0 3.8856 8.7248 -2.1666 C 0 0 0 0 0 0 4.2093 9.5518 -0.9475 C 0 0 0 0 0 0 4.8312 8.9043 0.2564 C 0 0 0 0 0 0 5.0952 7.6995 0.2822 O 0 0 0 0 0 0 5.0877 9.7171 1.3019 N 0 0 0 0 0 0 5.5006 9.3082 2.1218 H 0 0 0 0 0 0 4.8387 11.0414 1.3449 C 0 0 0 0 0 0 5.0951 11.7279 2.3246 O 0 0 0 0 0 0 4.2888 11.5495 0.2188 N 0 0 0 0 0 0 4.0729 12.5372 0.1881 H 0 0 0 0 0 0 3.9755 10.8286 -0.9189 N 0 0 0 0 0 0 -0.6108 4.6128 -1.0054 F 0 0 0 0 0 0 1.2936 1.0380 2.3434 H 0 0 0 0 0 0 -1.0646 0.9043 1.5522 H 0 0 0 0 0 0 -1.9349 2.6153 -0.0342 H 0 0 0 0 0 0 2.7642 2.8623 1.5581 H 0 0 0 0 0 0 3.2150 4.8030 0.2742 H 0 0 0 0 0 0 3.7579 6.5449 -0.7784 H 0 0 0 0 0 0 4.7429 8.1141 -2.4499 H 0 0 0 0 0 0 3.6781 9.3753 -3.0169 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00055801 > -12.4916 > 0.000152882 > 1 > ZINC00055801-64 $$$$ ZINC00055817 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.6452 -6.2242 -2.7911 C 0 0 0 0 0 0 1.8107 -4.8468 -3.1100 C 0 0 0 0 0 0 1.2287 -4.1403 -2.0926 C 0 0 0 0 0 0 0.7129 -4.9960 -1.1631 O 0 0 0 0 0 0 0.9739 -6.2574 -1.6017 C 0 0 0 0 0 0 1.0988 -2.7183 -1.8890 C 0 0 0 0 0 0 0.5141 -2.2117 -0.8631 N 0 0 0 0 0 0 0.4547 -0.8596 -0.7831 N 0 0 0 0 0 0 -0.1233 -0.1943 0.2282 C 0 0 0 0 0 0 -0.6591 -0.7470 1.1870 O 0 0 0 0 0 0 -0.0863 1.3313 0.1347 C 0 0 0 0 0 0 -0.7710 2.0315 1.3338 C 0 0 0 0 0 0 -0.7451 3.5406 1.2604 C 0 0 0 0 0 0 -1.3776 4.3404 2.3648 C 0 0 0 0 0 0 -1.9185 3.8069 3.3317 O 0 0 0 0 0 0 -1.3178 5.6824 2.2347 N 0 0 0 0 0 0 -1.7357 6.2333 2.9639 H 0 0 0 0 0 0 -0.7466 6.3474 1.2119 C 0 0 0 0 0 0 -0.7228 7.5692 1.1475 O 0 0 0 0 0 0 -0.2003 5.5580 0.2596 N 0 0 0 0 0 0 0.2439 5.9991 -0.5342 H 0 0 0 0 0 0 -0.1919 4.1754 0.2701 N 0 0 0 0 0 0 1.9745 -7.0831 -3.3582 H 0 0 0 0 0 0 2.2963 -4.4253 -3.9778 H 0 0 0 0 0 0 0.6187 -7.0498 -0.9580 H 0 0 0 0 0 0 1.5289 -2.0808 -2.6626 H 0 0 0 0 0 0 0.8782 -0.3501 -1.5423 H 0 0 0 0 0 0 0.9573 1.6413 0.0680 H 0 0 0 0 0 0 -0.5725 1.6254 -0.7963 H 0 0 0 0 0 0 -1.8080 1.6996 1.4062 H 0 0 0 0 0 0 -0.2928 1.7152 2.2623 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00055817 > -5.89815 > 0.000159517 > 1 > ZINC00055817-65 $$$$ ZINC00055822 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.6347 4.9066 -2.3552 C 0 0 0 0 0 0 -1.6268 5.2278 -0.9836 C 0 0 0 0 0 0 -0.8722 4.4522 -0.0729 C 0 0 0 0 0 0 -0.1139 3.3652 -0.5553 C 0 0 0 0 0 0 -0.1257 3.0410 -1.9255 C 0 0 0 0 0 0 -0.8883 3.8101 -2.8265 C 0 0 0 0 0 0 0.6067 1.9804 -2.3690 O 0 0 0 0 0 0 -0.8362 4.7794 1.3647 C 0 0 0 0 0 0 -1.8655 4.9780 2.1157 N 0 0 0 0 0 0 -3.1039 4.7116 1.6312 N 0 0 0 0 0 0 -4.2531 5.1081 2.2068 C 0 0 0 0 0 0 -4.2930 5.7390 3.2604 O 0 0 0 0 0 0 -5.5634 4.7147 1.5168 C 0 0 0 0 0 0 -5.5191 4.9936 0.0367 C 0 0 0 0 0 0 -5.6962 6.3913 -0.4789 C 0 0 0 0 0 0 -5.9553 7.3353 0.2622 O 0 0 0 0 0 0 -5.5433 6.5512 -1.8103 N 0 0 0 0 0 0 -5.6448 7.4833 -2.1737 H 0 0 0 0 0 0 -5.2778 5.5700 -2.6950 C 0 0 0 0 0 0 -5.1246 5.7782 -3.8906 O 0 0 0 0 0 0 -5.1721 4.3353 -2.1532 N 0 0 0 0 0 0 -4.9859 3.5532 -2.7674 H 0 0 0 0 0 0 -5.2741 4.0377 -0.8079 N 0 0 0 0 0 0 -2.2069 5.5057 -3.0495 H 0 0 0 0 0 0 -2.1882 6.0829 -0.6324 H 0 0 0 0 0 0 0.4768 2.7687 0.1257 H 0 0 0 0 0 0 -0.9021 3.5749 -3.8811 H 0 0 0 0 0 0 0.5753 1.8501 -3.3045 H 0 0 0 0 0 0 0.1490 4.8620 1.8255 H 0 0 0 0 0 0 -3.1250 4.1925 0.7644 H 0 0 0 0 0 0 -5.7465 3.6568 1.7032 H 0 0 0 0 0 0 -6.3894 5.2588 1.9767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC00055822 > -17.1414 > 0.000146738 > 1 > ZINC00055822-66 $$$$ ZINC00055823 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6378 2.9980 -7.1926 C 0 0 0 0 0 0 -2.5067 2.4512 -5.9008 C 0 0 0 0 0 0 -1.2285 2.1317 -5.3857 C 0 0 0 0 0 0 -0.0879 2.3683 -6.1834 C 0 0 0 0 0 0 -0.2189 2.9146 -7.4743 C 0 0 0 0 0 0 -1.4947 3.2303 -7.9808 C 0 0 0 0 0 0 0.8974 3.1341 -8.2259 O 0 0 0 0 0 0 -1.0571 1.5603 -4.0415 C 0 0 0 0 0 0 -2.0548 1.3211 -3.2673 N 0 0 0 0 0 0 -1.7770 0.7957 -2.0523 N 0 0 0 0 0 0 -2.6970 0.5675 -1.1002 C 0 0 0 0 0 0 -3.8960 0.7923 -1.2549 O 0 0 0 0 0 0 -2.2081 -0.0263 0.2234 C 0 0 0 0 0 0 -1.5330 1.0095 1.0872 C 0 0 0 0 0 0 -0.1614 1.5060 0.7307 C 0 0 0 0 0 0 0.4432 1.0860 -0.2588 O 0 0 0 0 0 0 0.3685 2.4315 1.5566 N 0 0 0 0 0 0 1.2843 2.7831 1.3379 H 0 0 0 0 0 0 -0.2256 2.9300 2.6594 C 0 0 0 0 0 0 0.3069 3.7699 3.3719 O 0 0 0 0 0 0 -1.4533 2.4247 2.9168 N 0 0 0 0 0 0 -1.9546 2.7607 3.7285 H 0 0 0 0 0 0 -2.1091 1.4767 2.1528 N 0 0 0 0 0 0 -3.6184 3.2388 -7.5769 H 0 0 0 0 0 0 -3.3943 2.2787 -5.3071 H 0 0 0 0 0 0 0.8984 2.1322 -5.8105 H 0 0 0 0 0 0 -1.6102 3.6501 -8.9694 H 0 0 0 0 0 0 0.7190 3.5030 -9.0773 H 0 0 0 0 0 0 -0.0403 1.3411 -3.7097 H 0 0 0 0 0 0 -0.7958 0.6368 -1.8493 H 0 0 0 0 0 0 -3.0644 -0.4517 0.7477 H 0 0 0 0 0 0 -1.5288 -0.8548 0.0229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC00055823 > -24.2153 > 0.000183141 > 1 > ZINC00055823-67 $$$$ ZINC00055832 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.0714 0.2362 -4.8178 C 0 0 0 0 0 0 1.2990 -1.1028 -4.4409 C 0 0 0 0 0 0 0.7388 -1.6069 -3.2523 C 0 0 0 0 0 0 -0.0555 -0.7749 -2.4421 C 0 0 0 0 0 0 -0.2805 0.5651 -2.8154 C 0 0 0 0 0 0 0.2923 1.0832 -4.0009 C 0 0 0 0 0 0 0.0661 2.4813 -4.4152 C 0 0 0 0 0 0 0.2222 3.5220 -3.6699 N 0 0 0 0 0 0 0.7802 3.3875 -2.4408 N 0 0 0 0 0 0 0.7929 4.3462 -1.4979 C 0 0 0 0 0 0 0.3310 5.4706 -1.6766 O 0 0 0 0 0 0 1.4497 4.0045 -0.1575 C 0 0 0 0 0 0 0.9177 2.7104 0.4012 C 0 0 0 0 0 0 -0.4119 2.6728 1.0952 C 0 0 0 0 0 0 -1.0732 3.6869 1.2995 O 0 0 0 0 0 0 -0.8420 1.4518 1.4767 N 0 0 0 0 0 0 -1.7370 1.4034 1.9328 H 0 0 0 0 0 0 -0.1714 0.2945 1.3129 C 0 0 0 0 0 0 -0.6196 -0.7872 1.6651 O 0 0 0 0 0 0 1.0335 0.4209 0.7111 N 0 0 0 0 0 0 1.5934 -0.4114 0.5763 H 0 0 0 0 0 0 1.5776 1.6024 0.2443 N 0 0 0 0 0 0 0.9621 -2.8905 -2.8898 F 0 0 0 0 0 0 1.5071 0.6114 -5.7332 H 0 0 0 0 0 0 1.9025 -1.7486 -5.0620 H 0 0 0 0 0 0 -0.4947 -1.1718 -1.5381 H 0 0 0 0 0 0 -0.9062 1.1910 -2.1945 H 0 0 0 0 0 0 -0.2605 2.6424 -5.4433 H 0 0 0 0 0 0 1.1817 2.4816 -2.2434 H 0 0 0 0 0 0 2.5278 3.9454 -0.3049 H 0 0 0 0 0 0 1.2766 4.8187 0.5475 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00055832 > -14.4203 > 9.99959e-05 > 1 > ZINC00055832-68 $$$$ ZINC00055929 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2465 0.9355 0.0070 C 0 0 0 0 0 0 1.0490 1.4751 -0.0013 C 0 0 0 0 0 0 1.1927 2.8718 0.0062 C 0 0 0 0 0 0 0.1443 3.7136 0.0209 N 0 0 0 0 0 0 -1.1074 3.2046 0.0289 C 0 0 0 0 0 0 -1.3436 1.8137 0.0224 C 0 0 0 0 0 0 -2.2632 4.1244 0.0451 C 0 0 0 0 0 0 -2.1460 5.4066 0.0519 N 0 0 0 0 0 0 -3.2866 6.1444 0.0668 N 0 0 0 0 0 0 -3.3114 7.4857 0.0752 C 0 0 0 0 0 0 -2.3005 8.1849 0.0701 O 0 0 0 0 0 0 -4.6980 8.1296 0.0919 C 0 0 0 0 0 0 -4.6507 9.6771 0.1005 C 0 0 0 0 0 0 -6.0119 10.3330 0.1171 C 0 0 0 0 0 0 -6.1043 11.8332 0.1267 C 0 0 0 0 0 0 -5.1052 12.5502 0.1214 O 0 0 0 0 0 0 -7.3505 12.3510 0.1414 N 0 0 0 0 0 0 -7.4313 13.3526 0.1480 H 0 0 0 0 0 0 -8.4955 11.6412 0.1480 C 0 0 0 0 0 0 -9.6004 12.1670 0.1614 O 0 0 0 0 0 0 -8.3286 10.2994 0.1386 N 0 0 0 0 0 0 -9.1516 9.7125 0.1429 H 0 0 0 0 0 0 -7.1127 9.6414 0.1234 N 0 0 0 0 0 0 -0.3965 -0.1343 0.0017 H 0 0 0 0 0 0 1.9193 0.8357 -0.0131 H 0 0 0 0 0 0 2.1736 3.3239 0.0002 H 0 0 0 0 0 0 -2.3486 1.4182 0.0289 H 0 0 0 0 0 0 -3.2559 3.6728 0.0513 H 0 0 0 0 0 0 -4.1523 5.6289 0.0717 H 0 0 0 0 0 0 -5.2453 7.7781 -0.7837 H 0 0 0 0 0 0 -5.2288 7.7679 0.9735 H 0 0 0 0 0 0 -4.0834 10.0197 0.9674 H 0 0 0 0 0 0 -4.0997 10.0298 -0.7728 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC00055929 > -29.038 > 0.000134369 > 1 > ZINC00055929-69 $$$$ ZINC00055935 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4526 5.5136 0.0102 C 0 0 0 0 0 0 2.3160 4.1145 0.0040 C 0 0 0 0 0 0 1.0258 3.5496 0.0123 C 0 0 0 0 0 0 -0.0768 4.4328 0.0267 C 0 0 0 0 0 0 0.0506 5.7765 0.0327 N 0 0 0 0 0 0 1.2892 6.3010 0.0246 C 0 0 0 0 0 0 0.8650 2.0908 0.0060 C 0 0 0 0 0 0 -0.2915 1.5332 0.0132 N 0 0 0 0 0 0 -0.3309 0.1806 0.0063 N 0 0 0 0 0 0 -1.4670 -0.5324 0.0124 C 0 0 0 0 0 0 -2.5860 -0.0230 0.0249 O 0 0 0 0 0 0 -1.3063 -2.0527 0.0028 C 0 0 0 0 0 0 -2.6579 -2.8077 0.0116 C 0 0 0 0 0 0 -2.5210 -4.3126 0.0024 C 0 0 0 0 0 0 -3.7605 -5.1627 0.0098 C 0 0 0 0 0 0 -4.8887 -4.6737 0.0232 O 0 0 0 0 0 0 -3.5643 -6.4979 0.0009 N 0 0 0 0 0 0 -4.3820 -7.0821 0.0057 H 0 0 0 0 0 0 -2.3672 -7.1155 -0.0138 C 0 0 0 0 0 0 -2.2505 -8.3335 -0.0214 O 0 0 0 0 0 0 -1.3019 -6.2827 -0.0197 N 0 0 0 0 0 0 -0.3754 -6.6872 -0.0307 H 0 0 0 0 0 0 -1.3621 -4.9014 -0.0118 N 0 0 0 0 0 0 3.4272 5.9788 0.0041 H 0 0 0 0 0 0 3.1967 3.4887 -0.0071 H 0 0 0 0 0 0 -1.0926 4.0645 0.0337 H 0 0 0 0 0 0 1.3557 7.3790 0.0298 H 0 0 0 0 0 0 1.7697 1.4805 -0.0052 H 0 0 0 0 0 0 0.5598 -0.2908 -0.0040 H 0 0 0 0 0 0 -0.7315 -2.3271 -0.8827 H 0 0 0 0 0 0 -0.7150 -2.3364 0.8743 H 0 0 0 0 0 0 -3.2354 -2.5115 0.8888 H 0 0 0 0 0 0 -3.2518 -2.5023 -0.8515 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC00055935 > -41.3357 > 0.000122789 > 1 > ZINC00055935-70 $$$$ ZINC00055953 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.2718 7.8440 0.0160 C 0 0 0 0 0 0 3.4334 6.4263 0.0072 C 0 0 0 0 0 0 2.2405 5.7479 0.0132 C 0 0 0 0 0 0 0.8853 6.8537 0.0299 S 0 0 0 0 0 0 1.9565 8.2287 0.0285 C 0 0 0 0 0 0 2.0409 4.3193 0.0073 C 0 0 0 0 0 0 0.8790 3.7715 0.0138 N 0 0 0 0 0 0 0.8291 2.4181 0.0070 N 0 0 0 0 0 0 -0.3111 1.7119 0.0125 C 0 0 0 0 0 0 -1.4282 2.2255 0.0243 O 0 0 0 0 0 0 -0.1575 0.1908 0.0032 C 0 0 0 0 0 0 -1.5126 -0.5580 0.0123 C 0 0 0 0 0 0 -1.3826 -2.0634 0.0033 C 0 0 0 0 0 0 -2.6261 -2.9078 0.0112 C 0 0 0 0 0 0 -3.7521 -2.4138 0.0250 O 0 0 0 0 0 0 -2.4361 -4.2439 0.0025 N 0 0 0 0 0 0 -3.2565 -4.8243 0.0076 H 0 0 0 0 0 0 -1.2419 -4.8670 -0.0125 C 0 0 0 0 0 0 -1.1310 -6.0857 -0.0199 O 0 0 0 0 0 0 -0.1727 -4.0393 -0.0188 N 0 0 0 0 0 0 0.7519 -4.4479 -0.0301 H 0 0 0 0 0 0 -0.2266 -2.6577 -0.0112 N 0 0 0 0 0 0 4.1141 8.5213 0.0128 H 0 0 0 0 0 0 4.4086 5.9617 -0.0030 H 0 0 0 0 0 0 1.5456 9.2284 0.0371 H 0 0 0 0 0 0 2.9456 3.7096 -0.0033 H 0 0 0 0 0 0 1.7170 1.9418 -0.0028 H 0 0 0 0 0 0 0.4159 -0.0862 -0.8824 H 0 0 0 0 0 0 0.4328 -0.0954 0.8746 H 0 0 0 0 0 0 -2.0884 -0.2588 0.8896 H 0 0 0 0 0 0 -2.1051 -0.2499 -0.8508 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00055953 > -9.63793 > 0.000135328 > 1 > ZINC00055953-71 $$$$ ZINC00056016 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 9.1787 -0.9786 -0.0869 C 0 0 0 0 0 0 8.4251 0.2290 -0.0736 C 0 0 0 0 0 0 7.1063 -0.1367 -0.0649 C 0 0 0 0 0 0 6.9970 -1.4969 -0.0720 O 0 0 0 0 0 0 8.2640 -1.9934 -0.0853 C 0 0 0 0 0 0 5.9077 0.6655 -0.0503 C 0 0 0 0 0 0 4.7282 0.1554 -0.0436 N 0 0 0 0 0 0 3.6775 1.0121 -0.0300 N 0 0 0 0 0 0 2.3958 0.6208 -0.0217 C 0 0 0 0 0 0 2.0296 -0.5556 -0.0256 O 0 0 0 0 0 0 1.3396 1.7205 -0.0066 C 0 0 0 0 0 0 0.0028 1.1575 0.0011 N 0 0 0 0 0 0 -1.1785 1.8637 0.0149 C 0 0 0 0 0 0 -2.4040 0.9490 0.0196 C 0 0 0 0 0 0 -2.2945 -0.2785 0.0115 O 0 0 0 0 0 0 -3.5906 1.5786 0.0331 N 0 0 0 0 0 0 -4.4175 1.0090 0.0365 H 0 0 0 0 0 0 -3.7598 2.9116 0.0423 C 0 0 0 0 0 0 -4.8658 3.4353 0.0544 O 0 0 0 0 0 0 -2.6134 3.6325 0.0371 N 0 0 0 0 0 0 -2.7046 4.6392 0.0437 H 0 0 0 0 0 0 -1.3038 3.1624 0.0236 N 0 0 0 0 0 0 10.2531 -1.0927 -0.0964 H 0 0 0 0 0 0 8.8027 1.2410 -0.0708 H 0 0 0 0 0 0 8.3344 -3.0720 -0.0922 H 0 0 0 0 0 0 6.0529 1.7465 -0.0452 H 0 0 0 0 0 0 3.9020 1.9947 -0.0261 H 0 0 0 0 0 0 1.4629 2.3547 -0.8857 H 0 0 0 0 0 0 1.4774 2.3443 0.8777 H 0 0 0 0 0 0 0.0001 0.1376 -0.0049 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00056016 > -21.3064 > 3.69353e-05 > 1 > ZINC00056016-72 $$$$ ZINC00056021 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.4797 -1.2440 -3.0803 C 0 0 0 0 0 0 1.1035 -1.0416 -3.2856 C 0 0 0 0 0 0 0.6693 0.1849 -3.8222 C 0 0 0 0 0 0 1.6483 1.1432 -4.1569 C 0 0 0 0 0 0 2.9679 0.9562 -3.9588 N 0 0 0 0 0 0 3.3703 -0.2133 -3.4262 C 0 0 0 0 0 0 -0.7631 0.4280 -4.0539 C 0 0 0 0 0 0 -1.4394 1.3928 -3.5340 N 0 0 0 0 0 0 -0.8340 2.1963 -2.6253 N 0 0 0 0 0 0 -1.4341 3.2108 -1.9833 C 0 0 0 0 0 0 -2.5960 3.5500 -2.1979 O 0 0 0 0 0 0 -0.5978 3.9848 -0.9611 C 0 0 0 0 0 0 -0.4400 3.2209 0.3303 C 0 0 0 0 0 0 0.4664 2.0248 0.3920 C 0 0 0 0 0 0 1.0955 1.6350 -0.5940 O 0 0 0 0 0 0 0.5514 1.4049 1.5868 N 0 0 0 0 0 0 1.1512 0.6015 1.6540 H 0 0 0 0 0 0 -0.0999 1.7721 2.7085 C 0 0 0 0 0 0 0.0174 1.1675 3.7656 O 0 0 0 0 0 0 -0.8894 2.8614 2.5723 N 0 0 0 0 0 0 -1.4089 3.1868 3.3769 H 0 0 0 0 0 0 -1.0646 3.5869 1.4081 N 0 0 0 0 0 0 2.8491 -2.1685 -2.6617 H 0 0 0 0 0 0 0.3951 -1.8147 -3.0242 H 0 0 0 0 0 0 1.3665 2.0935 -4.5873 H 0 0 0 0 0 0 4.4334 -0.3340 -3.2784 H 0 0 0 0 0 0 -1.2875 -0.2696 -4.7081 H 0 0 0 0 0 0 0.1073 1.9232 -2.3608 H 0 0 0 0 0 0 0.3791 4.2132 -1.3876 H 0 0 0 0 0 0 -1.0825 4.9434 -0.7734 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00056021 > -51.4771 > 0.000113383 > 1 > ZINC00056021-73 $$$$ ZINC00056022 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.7235 0.3609 -7.4052 C 0 0 0 0 0 0 -1.1559 0.4820 -6.1247 C 0 0 0 0 0 0 -1.4185 1.6373 -5.3633 C 0 0 0 0 0 0 -2.2499 2.6256 -5.9356 C 0 0 0 0 0 0 -2.7964 2.5130 -7.1646 N 0 0 0 0 0 0 -2.5364 1.4036 -7.8798 C 0 0 0 0 0 0 -0.8340 1.7793 -4.0248 C 0 0 0 0 0 0 -1.0469 2.8132 -3.2937 N 0 0 0 0 0 0 -0.4557 2.8337 -2.0787 N 0 0 0 0 0 0 -0.6484 3.7954 -1.1608 C 0 0 0 0 0 0 -1.3689 4.7728 -1.3518 O 0 0 0 0 0 0 0.0974 3.6587 0.1691 C 0 0 0 0 0 0 -0.5443 2.6334 1.0705 C 0 0 0 0 0 0 -0.4051 1.1700 0.7630 C 0 0 0 0 0 0 0.2267 0.7704 -0.2184 O 0 0 0 0 0 0 -1.0072 0.3226 1.6225 N 0 0 0 0 0 0 -0.9319 -0.6625 1.4386 H 0 0 0 0 0 0 -1.7067 0.6824 2.7175 C 0 0 0 0 0 0 -2.2310 -0.1349 3.4615 O 0 0 0 0 0 0 -1.7780 2.0161 2.9289 N 0 0 0 0 0 0 -2.2929 2.3522 3.7322 H 0 0 0 0 0 0 -1.2083 2.9889 2.1279 N 0 0 0 0 0 0 -1.5423 -0.5119 -8.0147 H 0 0 0 0 0 0 -0.5273 -0.3073 -5.7381 H 0 0 0 0 0 0 -2.4903 3.5350 -5.4039 H 0 0 0 0 0 0 -2.9891 1.3449 -8.8587 H 0 0 0 0 0 0 -0.2024 0.9679 -3.6578 H 0 0 0 0 0 0 0.1091 2.0247 -1.8434 H 0 0 0 0 0 0 1.1385 3.3980 -0.0213 H 0 0 0 0 0 0 0.1100 4.6330 0.6589 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00056022 > -54.4182 > 0.000153873 > 1 > ZINC00056022-74 $$$$ ZINC00056027 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.1852 0.7373 1.4188 C 0 0 0 0 0 0 -0.6963 1.6635 2.2789 C 0 0 1 0 0 0 -0.2329 1.7958 3.2586 H 0 0 0 0 0 0 -0.8274 3.0450 1.6329 C 0 0 0 0 0 0 -1.9144 3.3842 1.1623 O 0 0 0 0 0 0 0.2694 3.8133 1.6171 N 0 0 0 0 0 0 0.3166 5.0699 1.1088 N 0 0 0 0 0 0 1.4523 5.6714 1.0204 C 0 0 0 0 0 0 2.7652 5.0554 1.2767 C 0 0 0 0 0 0 3.1638 3.8473 0.6674 C 0 0 0 0 0 0 4.4404 3.3313 0.9494 C 0 0 0 0 0 0 5.2827 4.0542 1.8113 C 0 0 0 0 0 0 4.9204 5.2200 2.3792 N 0 0 0 0 0 0 3.6949 5.7111 2.1075 C 0 0 0 0 0 0 -2.0182 1.0962 2.4788 N 0 0 0 0 0 0 -2.3687 0.0591 3.3161 C 0 0 0 0 0 0 -3.8792 -0.1729 3.3429 C 0 0 0 0 0 0 -4.6506 0.5191 2.6759 O 0 0 0 0 0 0 -4.2935 -1.1720 4.1396 N 0 0 0 0 0 0 -5.2803 -1.3531 4.1811 H 0 0 0 0 0 0 -3.4921 -1.9489 4.8876 C 0 0 0 0 0 0 -3.9219 -2.8482 5.5976 O 0 0 0 0 0 0 -2.1721 -1.6611 4.7969 N 0 0 0 0 0 0 -1.5403 -2.2264 5.3475 H 0 0 0 0 0 0 -1.5597 -0.6735 4.0317 N 0 0 0 0 0 0 0.3045 -0.2407 1.8861 H 0 0 0 0 0 0 1.1850 1.1481 1.2773 H 0 0 0 0 0 0 -0.2513 0.5797 0.4313 H 0 0 0 0 0 0 1.1296 3.4729 2.0186 H 0 0 0 0 0 0 1.4476 6.7247 0.7360 H 0 0 0 0 0 0 2.5029 3.3211 -0.0071 H 0 0 0 0 0 0 4.7776 2.4061 0.5051 H 0 0 0 0 0 0 6.2720 3.6901 2.0466 H 0 0 0 0 0 0 3.4481 6.6507 2.5808 H 0 0 0 0 0 0 -2.7477 1.6469 2.0246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC00056027 > 2_S_15_4_1_3 > -53.0683 > 0.000120084 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC00056027-75 $$$$ ZINC00056029 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.3750 2.3761 0.3768 C 0 0 0 0 0 0 0.7637 0.9801 0.1520 C 0 0 2 0 0 0 -0.3239 1.0486 0.2149 H 0 0 0 0 0 0 1.2350 -0.0003 1.2287 C 0 0 0 0 0 0 2.0244 -0.8939 0.9187 O 0 0 0 0 0 0 0.7388 0.1683 2.4613 N 0 0 0 0 0 0 1.0751 -0.5942 3.5314 N 0 0 0 0 0 0 0.4785 -0.4006 4.6566 C 0 0 0 0 0 0 -0.6728 0.4928 4.8684 C 0 0 0 0 0 0 -1.8383 0.4225 4.0770 C 0 0 0 0 0 0 -2.9023 1.2985 4.3533 C 0 0 0 0 0 0 -2.7727 2.1972 5.4258 C 0 0 0 0 0 0 -1.6736 2.2562 6.2012 N 0 0 0 0 0 0 -0.6550 1.4151 5.9329 C 0 0 0 0 0 0 1.1073 0.4600 -1.1597 N 0 0 0 0 0 0 0.5782 0.8347 -2.3759 C 0 0 0 0 0 0 1.1277 -0.0082 -3.5265 C 0 0 0 0 0 0 1.9442 -0.9108 -3.3331 O 0 0 0 0 0 0 0.6551 0.3038 -4.7446 N 0 0 0 0 0 0 0.9957 -0.2290 -5.5246 H 0 0 0 0 0 0 -0.2389 1.2730 -5.0033 C 0 0 0 0 0 0 -0.6376 1.5168 -6.1343 O 0 0 0 0 0 0 -0.6671 1.9588 -3.9171 N 0 0 0 0 0 0 -1.3398 2.6965 -4.0762 H 0 0 0 0 0 0 -0.2945 1.7814 -2.5884 N 0 0 0 0 0 0 2.4637 2.3473 0.3107 H 0 0 0 0 0 0 1.0182 3.0890 -0.3671 H 0 0 0 0 0 0 1.1148 2.7774 1.3566 H 0 0 0 0 0 0 0.1007 0.9263 2.6489 H 0 0 0 0 0 0 0.8560 -0.9354 5.5293 H 0 0 0 0 0 0 -1.9191 -0.2916 3.2696 H 0 0 0 0 0 0 -3.8082 1.2767 3.7650 H 0 0 0 0 0 0 -3.5721 2.8816 5.6694 H 0 0 0 0 0 0 0.2047 1.4937 6.5830 H 0 0 0 0 0 0 1.7339 -0.3438 -1.1061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC00056029 > 2_R_15_4_1_3 > -52.9739 > 7.73963e-05 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC00056029-76 $$$$ ZINC00056035 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.6541 0.1554 -4.8429 C 0 0 0 0 0 0 0.1480 -1.1245 -4.5613 C 0 0 0 0 0 0 -0.6452 -1.3838 -3.5054 N 0 0 0 0 0 0 -0.9806 -0.3651 -2.6941 C 0 0 0 0 0 0 -0.5170 0.9468 -2.8836 C 0 0 0 0 0 0 0.3270 1.2184 -3.9815 C 0 0 0 0 0 0 0.8546 2.5717 -4.2464 C 0 0 0 0 0 0 1.3707 3.3694 -3.3730 N 0 0 0 0 0 0 1.5991 2.9340 -2.1069 N 0 0 0 0 0 0 1.9524 3.7260 -1.0797 C 0 0 0 0 0 0 2.1553 4.9314 -1.2024 O 0 0 0 0 0 0 2.1394 3.0635 0.2883 C 0 0 0 0 0 0 0.9567 2.2035 0.6519 C 0 0 0 0 0 0 -0.3007 2.8269 1.1820 C 0 0 0 0 0 0 -0.3929 4.0319 1.3987 O 0 0 0 0 0 0 -1.3296 1.9814 1.4007 N 0 0 0 0 0 0 -2.1849 2.3803 1.7480 H 0 0 0 0 0 0 -1.3070 0.6476 1.2091 C 0 0 0 0 0 0 -2.2761 -0.0683 1.4169 O 0 0 0 0 0 0 -0.1286 0.1630 0.7546 N 0 0 0 0 0 0 -0.0428 -0.8352 0.6091 H 0 0 0 0 0 0 0.9924 0.9183 0.4662 N 0 0 0 0 0 0 1.2912 0.3053 -5.7028 H 0 0 0 0 0 0 0.3895 -1.9624 -5.1986 H 0 0 0 0 0 0 -1.6329 -0.6023 -1.8664 H 0 0 0 0 0 0 -0.8339 1.7308 -2.2109 H 0 0 0 0 0 0 0.8050 2.9221 -5.2780 H 0 0 0 0 0 0 1.4456 1.9464 -1.9509 H 0 0 0 0 0 0 3.0528 2.4697 0.2634 H 0 0 0 0 0 0 2.2911 3.8345 1.0449 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00056035 > -49.2126 > 0.000243181 > 1 > ZINC00056035-77 $$$$ ZINC00056036 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.2120 2.6255 -5.9126 C 0 0 0 0 0 0 -2.7398 2.4457 -7.2007 C 0 0 0 0 0 0 -2.5338 1.3325 -7.9292 N 0 0 0 0 0 0 -1.7869 0.3515 -7.3913 C 0 0 0 0 0 0 -1.2145 0.4344 -6.1109 C 0 0 0 0 0 0 -1.4288 1.5983 -5.3474 C 0 0 0 0 0 0 -0.8417 1.7132 -4.0026 C 0 0 0 0 0 0 -1.0085 2.7556 -3.2686 N 0 0 0 0 0 0 -0.4230 2.7542 -2.0470 N 0 0 0 0 0 0 -0.5794 3.7281 -1.1350 C 0 0 0 0 0 0 -1.2554 4.7347 -1.3372 O 0 0 0 0 0 0 0.1506 3.5665 0.2010 C 0 0 0 0 0 0 -0.5403 2.5747 1.1037 C 0 0 0 0 0 0 -0.4661 1.1052 0.8026 C 0 0 0 0 0 0 0.1485 0.6740 -0.1765 O 0 0 0 0 0 0 -1.1075 0.2892 1.6640 N 0 0 0 0 0 0 -1.0755 -0.6993 1.4850 H 0 0 0 0 0 0 -1.7934 0.6847 2.7553 C 0 0 0 0 0 0 -2.3556 -0.1051 3.5013 O 0 0 0 0 0 0 -1.8066 2.0212 2.9602 N 0 0 0 0 0 0 -2.3083 2.3833 3.7606 H 0 0 0 0 0 0 -1.1915 2.9641 2.1570 N 0 0 0 0 0 0 -2.4096 3.5408 -5.3718 H 0 0 0 0 0 0 -3.3433 3.2156 -7.6584 H 0 0 0 0 0 0 -1.6403 -0.5283 -8.0004 H 0 0 0 0 0 0 -0.6242 -0.3875 -5.7338 H 0 0 0 0 0 0 -0.2497 0.8731 -3.6349 H 0 0 0 0 0 0 0.1035 1.9222 -1.8015 H 0 0 0 0 0 0 1.1808 3.2601 0.0193 H 0 0 0 0 0 0 0.2021 4.5420 0.6858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00056036 > -56.6114 > 0.000129853 > 1 > ZINC00056036-78 $$$$ ZINC00056049 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7683 1.8012 -1.6794 C 0 0 0 0 0 0 -0.5182 1.7267 -1.1171 C 0 0 0 0 0 0 -0.9216 2.6806 -0.1654 C 0 0 0 0 0 0 -0.0479 3.7119 0.2311 C 0 0 0 0 0 0 1.2580 3.7960 -0.3322 C 0 0 0 0 0 0 1.6474 2.8294 -1.2878 C 0 0 0 0 0 0 2.2490 4.8371 0.0153 C 0 0 0 0 0 0 2.0202 5.7664 0.8737 N 0 0 0 0 0 0 3.0089 6.6597 1.1011 N 0 0 0 0 0 0 2.8819 7.7277 1.9057 C 0 0 0 0 0 0 1.8519 7.9720 2.5310 O 0 0 0 0 0 0 4.0944 8.6501 2.0554 C 0 0 0 0 0 0 4.2727 9.5438 0.8534 C 0 0 0 0 0 0 4.7801 8.9723 -0.4394 C 0 0 0 0 0 0 5.0594 7.7762 -0.5541 O 0 0 0 0 0 0 4.9135 9.8421 -1.4616 N 0 0 0 0 0 0 5.2491 9.4852 -2.3391 H 0 0 0 0 0 0 4.6353 11.1604 -1.4105 C 0 0 0 0 0 0 4.7776 11.9010 -2.3737 O 0 0 0 0 0 0 4.1911 11.5976 -0.2104 N 0 0 0 0 0 0 3.9603 12.5771 -0.1072 H 0 0 0 0 0 0 4.0103 10.8137 0.9144 N 0 0 0 0 0 0 -0.5097 4.6021 1.1593 O 0 0 0 0 0 0 1.0807 1.0697 -2.4110 H 0 0 0 0 0 0 -1.1973 0.9403 -1.4134 H 0 0 0 0 0 0 -1.9105 2.6235 0.2664 H 0 0 0 0 0 0 2.6313 2.8676 -1.7327 H 0 0 0 0 0 0 3.2144 4.7984 -0.4928 H 0 0 0 0 0 0 3.8631 6.5319 0.5679 H 0 0 0 0 0 0 3.9601 9.2529 2.9542 H 0 0 0 0 0 0 4.9905 8.0513 2.2190 H 0 0 0 0 0 0 0.1423 5.2648 1.3686 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 32 1 0 0 0 M END > ZINC00056049 > -17.4167 > 0.000129887 > 1 > ZINC00056049-79 $$$$ ZINC00056051 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.3789 0.3892 -0.2663 C 0 0 0 0 0 0 0.1865 0.8941 -0.8659 C 0 0 0 0 0 0 -0.6483 1.5113 0.0315 C 0 0 0 0 0 0 0.0260 1.4809 1.6453 S 0 0 0 0 0 0 1.4379 0.6282 1.0818 C 0 0 0 0 0 0 -1.9253 2.1267 -0.2346 C 0 0 0 0 0 0 -2.6408 2.6836 0.6755 N 0 0 0 0 0 0 -3.8216 3.2229 0.2926 N 0 0 0 0 0 0 -4.6874 3.8106 1.1365 C 0 0 0 0 0 0 -4.4694 3.9527 2.3373 O 0 0 0 0 0 0 -5.9850 4.3485 0.5348 C 0 0 0 0 0 0 -6.8352 3.2254 0.0054 C 0 0 0 0 0 0 -7.7172 2.4396 0.9314 C 0 0 0 0 0 0 -7.8313 2.7168 2.1224 O 0 0 0 0 0 0 -8.3949 1.4159 0.3708 N 0 0 0 0 0 0 -8.9851 0.8721 0.9763 H 0 0 0 0 0 0 -8.3601 1.0682 -0.9305 C 0 0 0 0 0 0 -9.0019 0.1307 -1.3842 O 0 0 0 0 0 0 -7.5592 1.8407 -1.7002 N 0 0 0 0 0 0 -7.5026 1.6345 -2.6887 H 0 0 0 0 0 0 -6.7963 2.9035 -1.2530 N 0 0 0 0 0 0 2.1398 -0.1240 -0.8372 H 0 0 0 0 0 0 -0.0124 0.7866 -1.9223 H 0 0 0 0 0 0 2.2169 0.3598 1.7816 H 0 0 0 0 0 0 -2.2648 2.0962 -1.2710 H 0 0 0 0 0 0 -4.0487 3.1419 -0.6872 H 0 0 0 0 0 0 -6.5297 4.9124 1.2933 H 0 0 0 0 0 0 -5.7412 5.0543 -0.2589 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC00056051 > -18.8685 > 0.000141244 > 1 > ZINC00056051-80 $$$$ ZINC00056065 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.7210 0.3475 -7.3865 C 0 0 0 0 0 0 -2.5280 1.3739 -7.9012 C 0 0 0 0 0 0 -2.7485 2.5128 -7.1099 C 0 0 0 0 0 0 -2.2208 2.6628 -5.8824 N 0 0 0 0 0 0 -1.4424 1.6802 -5.3773 C 0 0 0 0 0 0 -1.1686 0.5022 -6.1037 C 0 0 0 0 0 0 -0.8600 1.8380 -4.0293 C 0 0 0 0 0 0 -1.0578 2.8736 -3.2901 N 0 0 0 0 0 0 -0.4599 2.8869 -2.0725 N 0 0 0 0 0 0 -0.6414 3.8444 -1.1477 C 0 0 0 0 0 0 -1.3543 4.8293 -1.3253 O 0 0 0 0 0 0 0.1101 3.6908 0.1773 C 0 0 0 0 0 0 -0.5364 2.6652 1.0750 C 0 0 0 0 0 0 -0.4171 1.2028 0.7541 C 0 0 0 0 0 0 0.2027 0.8035 -0.2352 O 0 0 0 0 0 0 -1.0226 0.3554 1.6112 N 0 0 0 0 0 0 -0.9608 -0.6290 1.4185 H 0 0 0 0 0 0 -1.7089 0.7142 2.7149 C 0 0 0 0 0 0 -2.2368 -0.1033 3.4562 O 0 0 0 0 0 0 -1.7622 2.0467 2.9384 N 0 0 0 0 0 0 -2.2670 2.3822 3.7482 H 0 0 0 0 0 0 -1.1872 3.0193 2.1411 N 0 0 0 0 0 0 -1.5288 -0.5438 -7.9658 H 0 0 0 0 0 0 -2.9720 1.2951 -8.8825 H 0 0 0 0 0 0 -3.3638 3.3232 -7.4720 H 0 0 0 0 0 0 -0.5449 -0.2760 -5.6888 H 0 0 0 0 0 0 -0.2352 1.0232 -3.6604 H 0 0 0 0 0 0 0.0994 2.0736 -1.8397 H 0 0 0 0 0 0 1.1477 3.4217 -0.0206 H 0 0 0 0 0 0 0.1347 4.6615 0.6738 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00056065 > -42.289 > 0.000205139 > 1 > ZINC00056065-81 $$$$ ZINC00056140 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.5168 0.0455 -1.3055 C 0 0 0 0 0 0 -0.6456 0.8652 -1.2461 C 0 0 0 0 0 0 -0.3460 1.9032 -0.4061 C 0 0 0 0 0 0 0.9310 1.7767 0.0585 O 0 0 0 0 0 0 1.4411 0.6440 -0.4968 C 0 0 0 0 0 0 -1.1421 3.0278 0.0197 C 0 0 0 0 0 0 -0.7031 3.9289 0.8235 N 0 0 0 0 0 0 -1.5549 4.9317 1.1429 N 0 0 0 0 0 0 -1.2262 5.9945 1.8962 C 0 0 0 0 0 0 -0.1142 6.1489 2.3968 O 0 0 0 0 0 0 -2.3162 7.0386 2.1517 C 0 0 0 0 0 0 -2.5361 7.9259 0.9519 C 0 0 0 0 0 0 -3.2400 7.3887 -0.2612 C 0 0 0 0 0 0 -3.6535 6.2275 -0.3104 O 0 0 0 0 0 0 -3.3957 8.2500 -1.2876 N 0 0 0 0 0 0 -3.8608 7.9147 -2.1130 H 0 0 0 0 0 0 -2.9806 9.5326 -1.3045 C 0 0 0 0 0 0 -3.1520 10.2673 -2.2676 O 0 0 0 0 0 0 -2.3654 9.9420 -0.1721 N 0 0 0 0 0 0 -2.0257 10.8935 -0.1223 H 0 0 0 0 0 0 -2.1416 9.1628 0.9482 N 0 0 0 0 0 0 0.6604 -0.8660 -1.8676 H 0 0 0 0 0 0 -1.5858 0.7138 -1.7557 H 0 0 0 0 0 0 2.4590 0.4132 -0.2156 H 0 0 0 0 0 0 -2.1553 3.0796 -0.3821 H 0 0 0 0 0 0 -2.4739 4.8891 0.7158 H 0 0 0 0 0 0 -3.2439 6.5377 2.4284 H 0 0 0 0 0 0 -2.0231 7.6390 3.0135 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC00056140 > -18.9326 > 0.000114732 > 1 > ZINC00056140-82 $$$$ ZINC00056157 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.3448 0.7085 -4.0865 C 0 0 0 0 0 0 1.6555 -0.5525 -3.5422 C 0 0 0 0 0 0 0.6737 -1.2791 -2.8430 C 0 0 0 0 0 0 -0.6327 -0.7658 -2.7232 C 0 0 0 0 0 0 -0.9448 0.4941 -3.2702 C 0 0 0 0 0 0 0.0473 1.2434 -3.9365 C 0 0 0 0 0 0 -0.2547 2.6100 -4.3927 C 0 0 0 0 0 0 0.1164 3.6693 -3.7574 N 0 0 0 0 0 0 0.8600 3.5095 -2.6325 N 0 0 0 0 0 0 0.9558 4.3970 -1.6275 C 0 0 0 0 0 0 0.5058 5.5384 -1.6927 O 0 0 0 0 0 0 1.6926 3.9429 -0.3607 C 0 0 0 0 0 0 1.2921 2.5440 0.0403 C 0 0 0 0 0 0 0.0030 2.3023 0.7686 C 0 0 0 0 0 0 -0.7076 3.2222 1.1648 O 0 0 0 0 0 0 -0.3374 1.0087 0.9507 N 0 0 0 0 0 0 -1.2114 0.8276 1.4130 H 0 0 0 0 0 0 0.3896 -0.0579 0.5629 C 0 0 0 0 0 0 0.0006 -1.2114 0.7006 O 0 0 0 0 0 0 1.5700 0.2479 -0.0222 N 0 0 0 0 0 0 2.1547 -0.5124 -0.3487 H 0 0 0 0 0 0 2.0175 1.5241 -0.3080 N 0 0 0 0 0 0 1.0096 -2.4576 -2.2494 O 0 0 0 0 0 0 2.1121 1.2742 -4.5965 H 0 0 0 0 0 0 2.6553 -0.9514 -3.6378 H 0 0 0 0 0 0 -1.3936 -1.3167 -2.1890 H 0 0 0 0 0 0 -1.9392 0.8993 -3.1451 H 0 0 0 0 0 0 -0.8482 2.7248 -5.3004 H 0 0 0 0 0 0 1.2481 2.5844 -2.5076 H 0 0 0 0 0 0 2.7648 3.9960 -0.5477 H 0 0 0 0 0 0 1.4823 4.6427 0.4491 H 0 0 0 0 0 0 0.3469 -2.7961 -1.6628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 32 1 0 0 0 M END > ZINC00056157 > -20.021 > 0.000149792 > 1 > ZINC00056157-83 $$$$ ZINC00056158 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.2778 2.8078 -5.8755 C 0 0 0 0 0 0 -2.8538 2.7071 -7.1572 C 0 0 0 0 0 0 -2.6523 1.5465 -7.9289 C 0 0 0 0 0 0 -1.8764 0.4900 -7.4182 C 0 0 0 0 0 0 -1.3007 0.5910 -6.1365 C 0 0 0 0 0 0 -1.4960 1.7501 -5.3541 C 0 0 0 0 0 0 -0.8831 1.8284 -4.0187 C 0 0 0 0 0 0 -1.0242 2.8568 -3.2608 N 0 0 0 0 0 0 -0.4167 2.8183 -2.0530 N 0 0 0 0 0 0 -0.5371 3.7743 -1.1168 C 0 0 0 0 0 0 -1.1972 4.7986 -1.2819 O 0 0 0 0 0 0 0.2147 3.5684 0.2007 C 0 0 0 0 0 0 -0.4802 2.5706 1.0931 C 0 0 0 0 0 0 -0.4324 1.1065 0.7628 C 0 0 0 0 0 0 0.1679 0.6847 -0.2287 O 0 0 0 0 0 0 -1.0794 0.2841 1.6140 N 0 0 0 0 0 0 -1.0656 -0.7007 1.4138 H 0 0 0 0 0 0 -1.7475 0.6688 2.7200 C 0 0 0 0 0 0 -2.3159 -0.1262 3.4559 O 0 0 0 0 0 0 -1.7352 2.0009 2.9525 N 0 0 0 0 0 0 -2.2223 2.3550 3.7652 H 0 0 0 0 0 0 -1.1133 2.9495 2.1614 N 0 0 0 0 0 0 -3.2033 1.4354 -9.1700 O 0 0 0 0 0 0 -2.4409 3.7045 -5.2938 H 0 0 0 0 0 0 -3.4468 3.5273 -7.5341 H 0 0 0 0 0 0 -1.7230 -0.3998 -8.0116 H 0 0 0 0 0 0 -0.7082 -0.2305 -5.7609 H 0 0 0 0 0 0 -0.2948 0.9736 -3.6795 H 0 0 0 0 0 0 0.1008 1.9720 -1.8407 H 0 0 0 0 0 0 1.2347 3.2454 -0.0078 H 0 0 0 0 0 0 0.2952 4.5313 0.7061 H 0 0 0 0 0 0 -3.7085 2.1893 -9.4324 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 32 1 0 0 0 M END > ZINC00056158 > -26.0336 > 0.000111557 > 1 > ZINC00056158-84 $$$$ ZINC00057180 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.8988 -2.4701 -3.6501 C 0 0 0 0 0 0 3.8676 -2.1772 -2.7370 C 0 0 0 0 0 0 3.1059 -1.0021 -2.8846 C 0 0 0 0 0 0 3.3683 -0.1245 -3.9563 C 0 0 0 0 0 0 4.3989 -0.4175 -4.8703 C 0 0 0 0 0 0 5.1654 -1.5895 -4.7169 C 0 0 0 0 0 0 6.1451 -1.8670 -5.5851 N 0 0 0 0 0 0 1.8222 -0.6590 -1.7229 S 0 0 0 0 0 0 1.8447 1.1333 -1.4191 C 0 0 2 0 0 0 2.8932 1.4203 -1.3216 H 0 0 0 0 0 0 1.1195 1.4646 -0.0912 C 0 0 1 0 0 0 1.6325 0.9694 0.7346 H 0 0 0 0 0 0 1.1186 2.9845 0.1499 C 0 0 1 0 0 0 2.1498 3.3150 0.2867 H 0 0 0 0 0 0 0.5226 3.7067 -1.0581 C 0 0 2 0 0 0 -0.5252 3.4245 -1.1832 H 0 0 0 0 0 0 1.3183 3.3081 -2.3138 C 0 0 0 0 0 0 1.2754 1.8946 -2.4880 O 0 0 0 0 0 0 0.6019 5.1022 -0.8191 O 0 0 0 0 0 0 0.3996 3.3688 1.3030 O 0 0 0 0 0 0 -0.1940 0.9322 -0.1637 O 0 0 0 0 0 0 5.4777 -3.3729 -3.5214 H 0 0 0 0 0 0 3.6639 -2.8547 -1.9211 H 0 0 0 0 0 0 2.7794 0.7690 -4.0935 H 0 0 0 0 0 0 4.5896 0.2633 -5.6867 H 0 0 0 0 0 0 6.6277 -2.7539 -5.5620 H 0 0 0 0 0 0 6.2751 -1.3153 -6.4209 H 0 0 0 0 0 0 0.8913 3.7804 -3.1988 H 0 0 0 0 0 0 2.3558 3.6394 -2.2446 H 0 0 0 0 0 0 0.1225 5.5465 -1.5034 H 0 0 0 0 0 0 0.1967 4.2852 1.1622 H 0 0 0 0 0 0 -0.1218 0.0851 -0.5820 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00057180 > 9_R_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 14.4248 > 0.000102477 > 1 > 9_R_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_R_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC00057180-85 $$$$ ZINC00061647 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.7540 -1.5278 1.9750 C 0 0 0 0 0 0 1.4372 -1.4409 1.4690 C 0 0 0 0 0 0 1.0789 -0.2785 0.7710 C 0 0 0 0 0 0 1.9731 0.7526 0.5793 C 0 0 0 0 0 0 3.2865 0.6922 1.0701 C 0 0 0 0 0 0 3.6855 -0.4694 1.7820 C 0 0 0 0 0 0 5.0626 -0.5791 2.3286 C 0 0 0 0 0 0 5.2761 -0.9948 3.7181 C 0 0 0 0 0 0 6.5369 -1.1259 4.1935 C 0 0 0 0 0 0 7.6272 -0.8494 3.3458 N 0 0 0 0 0 0 7.5194 -0.4345 2.0539 C 0 0 0 0 0 0 8.5256 -0.1949 1.3828 O 0 0 0 0 0 0 6.1494 -0.3086 1.5553 C 0 0 0 0 0 0 6.0606 0.0496 0.1759 C 0 0 0 0 0 0 5.9337 0.3415 -0.9386 N 0 0 0 0 0 0 8.9148 -0.9864 3.8773 N 0 0 0 0 0 0 6.8238 -1.5099 5.4977 N 0 0 0 0 0 0 4.1610 -1.2149 4.5895 C 0 0 0 0 0 0 3.2931 -1.4245 5.3267 N 0 0 0 0 0 0 1.3730 1.7515 -0.1154 O 0 0 0 0 0 0 0.0644 1.3092 -0.3709 C 0 0 0 0 0 0 -0.1098 0.0370 0.1988 O 0 0 0 0 0 0 3.0405 -2.4270 2.5011 H 0 0 0 0 0 0 0.7263 -2.2414 1.6114 H 0 0 0 0 0 0 3.9521 1.5275 0.9088 H 0 0 0 0 0 0 9.5574 -1.0575 3.0869 H 0 0 0 0 0 0 9.1497 -0.1283 4.3714 H 0 0 0 0 0 0 7.7832 -1.7117 5.7525 H 0 0 0 0 0 0 6.1244 -1.8216 6.1611 H 0 0 0 0 0 0 -0.0980 1.2530 -1.4480 H 0 0 0 0 0 0 -0.6506 2.0076 0.0656 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00061647 > 54.5075 > 3.52375e-05 > 1 > ZINC00061647-86 $$$$ ZINC00064574 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.1818 4.1183 -0.0021 C 0 0 0 0 0 0 1.0708 3.2391 0.0160 C 0 0 0 0 0 0 1.2467 1.8340 -0.0517 C 0 0 0 0 0 0 2.5748 1.3565 -0.1373 C 0 0 0 0 0 0 3.6556 2.2179 -0.1546 C 0 0 0 0 0 0 3.4963 3.6102 -0.0884 C 0 0 0 0 0 0 4.8099 1.5099 -0.2414 O 0 0 0 0 0 0 4.4298 0.1600 -0.2797 C 0 0 0 0 0 0 3.0320 0.0780 -0.2134 O 0 0 0 0 0 0 0.0622 0.9585 -0.0299 C 0 0 0 0 0 0 0.1357 -0.3232 -0.0896 N 0 0 0 0 0 0 -1.0319 -1.0111 -0.0602 N 0 0 0 0 0 0 -1.1416 -2.3440 -0.1180 C 0 0 0 0 0 0 -0.2055 -3.1405 -0.2081 O 0 0 0 0 0 0 -2.5519 -2.8115 -0.0655 C 0 0 0 0 0 0 -2.8217 -4.1151 -0.1310 N 0 0 0 0 0 0 -2.1344 -4.8521 -0.2178 H 0 0 0 0 0 0 -4.1592 -4.3045 -0.0677 N 0 0 0 0 0 0 -4.5944 -3.0567 0.0308 C 0 0 0 0 0 0 -3.6572 -2.0720 0.0463 N 0 0 0 0 0 0 -5.9406 -2.7473 0.1236 N 0 0 0 0 0 0 2.0241 5.1859 0.0504 H 0 0 0 0 0 0 0.0764 3.6566 0.0825 H 0 0 0 0 0 0 4.3540 4.2667 -0.1033 H 0 0 0 0 0 0 4.7778 -0.2951 -1.2078 H 0 0 0 0 0 0 4.8665 -0.3705 0.5674 H 0 0 0 0 0 0 -0.9134 1.4423 0.0405 H 0 0 0 0 0 0 -1.8939 -0.4867 0.0094 H 0 0 0 0 0 0 -6.5778 -3.5046 0.3108 H 0 0 0 0 0 0 -6.1914 -1.8171 0.4136 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00064574 > -11.5709 > 6.85599e-05 > 1 > ZINC00064574-87 $$$$ ZINC00067214 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -5.6781 4.1847 -0.7287 C 0 0 0 0 0 0 -5.0372 3.5950 0.5228 C 0 0 0 0 0 0 -5.7208 3.4796 1.5388 O 0 0 0 0 0 0 -3.6048 3.1863 0.4457 C 0 0 0 0 0 0 -2.9865 2.6200 1.5824 C 0 0 0 0 0 0 -1.6362 2.2221 1.5435 C 0 0 0 0 0 0 -0.8766 2.3758 0.3655 C 0 0 0 0 0 0 -1.4883 2.9541 -0.7720 C 0 0 0 0 0 0 -2.8393 3.3515 -0.7324 C 0 0 0 0 0 0 0.4831 1.9642 0.4105 N 0 0 0 0 0 0 1.3406 1.7109 -0.5950 C 0 0 0 0 0 0 1.0613 1.8052 -1.7875 O 0 0 0 0 0 0 2.7525 1.2851 -0.1987 C 0 0 0 0 0 0 2.8644 0.4645 1.4262 S 0 0 0 0 0 0 4.6403 0.1927 1.4422 C 0 0 0 0 0 0 5.3790 0.5678 0.5419 O 0 0 0 0 0 0 5.0494 -0.4672 2.5678 N 0 0 0 0 0 0 -5.6342 3.4702 -1.5501 H 0 0 0 0 0 0 -6.7239 4.4235 -0.5366 H 0 0 0 0 0 0 -5.1650 5.0997 -1.0226 H 0 0 0 0 0 0 -3.5513 2.4872 2.4952 H 0 0 0 0 0 0 -1.1942 1.7910 2.4301 H 0 0 0 0 0 0 -0.9397 3.1104 -1.6889 H 0 0 0 0 0 0 -3.2678 3.7852 -1.6235 H 0 0 0 0 0 0 0.8543 1.7684 1.3275 H 0 0 0 0 0 0 3.1409 0.6109 -0.9634 H 0 0 0 0 0 0 3.3894 2.1701 -0.2033 H 0 0 0 0 0 0 4.3562 -0.7402 3.2448 H 0 0 0 0 0 0 6.0346 -0.6625 2.6515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00067214 > -41.1489 > 0.000120196 > 1 > ZINC00067214-88 $$$$ ZINC00070144 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.0699 -2.1025 -1.1439 C 0 0 0 0 0 0 1.5973 -0.8578 -0.3751 C 0 0 0 0 0 0 0.1423 -0.4870 -0.6757 C 0 0 0 0 0 0 -0.6587 -1.3650 -0.9881 O 0 0 0 0 0 0 -0.1655 0.8153 -0.5496 N 0 0 0 0 0 0 -1.4100 1.4677 -0.7667 C 0 0 0 0 0 0 -1.5941 2.7316 -0.1673 C 0 0 0 0 0 0 -2.7940 3.4463 -0.3527 C 0 0 0 0 0 0 -3.8335 2.9063 -1.1453 C 0 0 0 0 0 0 -3.6367 1.6564 -1.7697 C 0 0 0 0 0 0 -2.4385 0.9401 -1.5829 C 0 0 0 0 0 0 -5.1159 3.6567 -1.3666 C 0 0 0 0 0 0 -5.7194 3.5586 -2.4318 O 0 0 0 0 0 0 -5.5363 4.3599 -0.3070 N 0 0 0 0 0 0 -6.6715 5.1580 -0.1503 C 0 0 0 0 0 0 -7.6639 5.3660 -1.0629 C 0 0 0 0 0 0 -8.7440 6.1815 -0.7910 N 0 0 0 0 0 0 -9.4811 6.3360 -1.4648 H 0 0 0 0 0 0 -8.8729 6.8308 0.4286 C 0 0 0 0 0 0 -9.8308 7.5530 0.6682 O 0 0 0 0 0 0 -7.8645 6.6198 1.3560 N 0 0 0 0 0 0 -7.9485 7.0861 2.2448 H 0 0 0 0 0 0 -6.7465 5.8148 1.1565 C 0 0 0 0 0 0 -5.9071 5.7008 2.0498 O 0 0 0 0 0 0 1.4921 -2.9838 -0.8616 H 0 0 0 0 0 0 1.9606 -1.9667 -2.2206 H 0 0 0 0 0 0 3.1187 -2.3148 -0.9381 H 0 0 0 0 0 0 2.2464 -0.0173 -0.6223 H 0 0 0 0 0 0 1.6928 -1.0299 0.6973 H 0 0 0 0 0 0 0.5795 1.4009 -0.2105 H 0 0 0 0 0 0 -0.8165 3.1654 0.4445 H 0 0 0 0 0 0 -2.8993 4.4165 0.1110 H 0 0 0 0 0 0 -4.4113 1.2404 -2.3992 H 0 0 0 0 0 0 -2.3273 -0.0095 -2.0855 H 0 0 0 0 0 0 -4.9608 4.3191 0.5215 H 0 0 0 0 0 0 -7.6598 4.9066 -2.0379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00070144 > -63.1718 > 0.000120479 > 1 > ZINC00070144-89 $$$$ ZINC00070948 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.6169 3.8529 0.7625 C 0 0 0 0 0 0 0.6117 2.8829 0.2381 C 0 0 0 0 0 0 -0.7194 3.0216 -0.0439 C 0 0 0 0 0 0 -1.1102 1.7425 -0.4951 C 0 0 0 0 0 0 -0.1330 0.8555 -0.5064 N 0 0 0 0 0 0 1.8328 1.1429 0.0585 H 0 0 0 0 0 0 0.9211 1.5675 -0.0517 N 0 0 0 0 0 0 -2.3777 1.3974 -0.8795 O 0 0 0 0 0 0 -3.3554 2.3567 -0.6963 C 0 0 0 0 0 0 -3.0948 3.6218 -0.2559 C 0 0 0 0 0 0 -1.6904 4.1638 0.0394 C 0 0 1 0 0 0 -1.4725 4.8772 -0.7557 H 0 0 0 0 0 0 -1.5897 4.8896 1.3757 C 0 0 0 0 0 0 -1.7268 4.1715 2.5836 C 0 0 0 0 0 0 -1.6226 4.8380 3.8179 C 0 0 0 0 0 0 -1.3877 6.2236 3.8454 C 0 0 0 0 0 0 -1.2576 6.9614 2.6531 C 0 0 0 0 0 0 -1.3576 6.2824 1.4134 C 0 0 0 0 0 0 -1.0334 8.3161 2.7883 O 0 0 0 0 0 0 -1.0029 9.1068 1.6091 C 0 0 0 0 0 0 -1.2829 6.8815 5.0315 O 0 0 0 0 0 0 -4.1526 4.5674 -0.0848 C 0 0 0 0 0 0 -5.0223 5.3270 0.0131 N 0 0 0 0 0 0 -4.6126 1.8631 -1.0065 N 0 0 0 0 0 0 1.4423 4.8486 0.3548 H 0 0 0 0 0 0 1.5515 3.9225 1.8488 H 0 0 0 0 0 0 2.6325 3.5567 0.5002 H 0 0 0 0 0 0 -1.9026 3.1049 2.5673 H 0 0 0 0 0 0 -1.7226 4.2893 4.7430 H 0 0 0 0 0 0 -1.2585 6.8158 0.4810 H 0 0 0 0 0 0 -0.1707 8.8254 0.9625 H 0 0 0 0 0 0 -1.9374 9.0284 1.0514 H 0 0 0 0 0 0 -0.8689 10.1538 1.8807 H 0 0 0 0 0 0 -1.1499 7.8019 4.8489 H 0 0 0 0 0 0 -4.7300 0.9005 -1.2952 H 0 0 0 0 0 0 -5.4683 2.3922 -0.8957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 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 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00070948 > 11_R_3_10_13_12 > 38.7148 > 7.57436e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00070948-90 $$$$ ZINC00071023 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.5133 -0.5989 -0.1879 C 0 0 0 0 0 0 2.6449 0.2134 0.0172 C 0 0 0 0 0 0 2.4879 1.5976 0.2228 C 0 0 0 0 0 0 1.2032 2.1722 0.2212 C 0 0 0 0 0 0 0.0640 1.3628 0.0103 C 0 0 0 0 0 0 0.2264 -0.0267 -0.1898 C 0 0 0 0 0 0 -1.3341 1.9776 0.0088 C 0 0 1 0 0 0 -1.2314 3.0632 0.0156 H 0 0 0 0 0 0 -2.1600 1.6573 -1.2347 C 0 0 0 0 0 0 -1.6305 2.0063 -2.5638 C 0 0 0 0 0 0 -0.5546 2.5540 -2.7928 O 0 0 0 0 0 0 -2.4576 1.6836 -3.6383 N 0 0 0 0 0 0 -2.1173 1.9052 -4.5611 H 0 0 0 0 0 0 -3.7057 1.0918 -3.5402 C 0 0 0 0 0 0 -4.3800 0.8322 -4.5280 O 0 0 0 0 0 0 -4.1602 0.8119 -2.2610 N 0 0 0 0 0 0 -5.0743 0.3908 -2.1843 H 0 0 0 0 0 0 -3.3999 1.0997 -1.1485 C 0 0 0 0 0 0 -3.9828 0.7905 0.0579 O 0 0 0 0 0 0 -3.3403 1.0781 1.2373 C 0 0 0 0 0 0 -2.1051 1.6265 1.2703 C 0 0 0 0 0 0 -1.4578 1.9215 2.5104 C 0 0 0 0 0 0 -0.9811 2.1421 3.5425 N 0 0 0 0 0 0 -4.1010 0.7343 2.3401 N 0 0 0 0 0 0 1.0676 3.5022 0.4354 F 0 0 0 0 0 0 1.6333 -1.6616 -0.3446 H 0 0 0 0 0 0 3.6331 -0.2233 0.0188 H 0 0 0 0 0 0 3.3517 2.2252 0.3848 H 0 0 0 0 0 0 -0.6345 -0.6601 -0.3480 H 0 0 0 0 0 0 -3.7902 0.8742 3.2943 H 0 0 0 0 0 0 -5.0224 0.3292 2.2419 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC00071023 > 7_R_5_9_21_8 > -1.98882 > 0.000189417 > 1 > 7_R_5_9_21_8 > 7_R_5_9_21_8 > ZINC00071023-91 $$$$ ZINC00071025 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0964 -2.8332 -3.8996 C 0 0 0 0 0 0 0.0752 -3.8015 -3.9448 C 0 0 0 0 0 0 -0.5346 -4.2354 -2.7519 C 0 0 0 0 0 0 -0.1282 -3.7020 -1.5146 C 0 0 0 0 0 0 0.8925 -2.7258 -1.4634 C 0 0 0 0 0 0 1.5053 -2.2979 -2.6627 C 0 0 0 0 0 0 1.3412 -2.1429 -0.1249 C 0 0 2 0 0 0 0.6451 -2.4770 0.6452 H 0 0 0 0 0 0 1.3119 -0.6178 -0.0623 C 0 0 0 0 0 0 0.0528 0.0932 -0.3411 C 0 0 0 0 0 0 -1.0236 -0.4266 -0.6260 O 0 0 0 0 0 0 0.1205 1.4826 -0.2519 N 0 0 0 0 0 0 -0.7256 1.9958 -0.4444 H 0 0 0 0 0 0 1.2495 2.2106 0.0844 C 0 0 0 0 0 0 1.2400 3.4331 0.1414 O 0 0 0 0 0 0 2.3964 1.4830 0.3615 N 0 0 0 0 0 0 3.2187 2.0092 0.6181 H 0 0 0 0 0 0 2.4093 0.1069 0.2933 C 0 0 0 0 0 0 3.6072 -0.4863 0.6155 O 0 0 0 0 0 0 3.7263 -1.8546 0.6311 C 0 0 0 0 0 0 2.7039 -2.6712 0.2910 C 0 0 0 0 0 0 2.8498 -4.0931 0.3193 C 0 0 0 0 0 0 3.0220 -5.2375 0.3622 N 0 0 0 0 0 0 4.9896 -2.2614 1.0203 N 0 0 0 0 0 0 -0.7135 -4.1404 -0.3752 F 0 0 0 0 0 0 1.5654 -2.5008 -4.8149 H 0 0 0 0 0 0 -0.2403 -4.2133 -4.8924 H 0 0 0 0 0 0 -1.3155 -4.9807 -2.7797 H 0 0 0 0 0 0 2.2901 -1.5555 -2.6405 H 0 0 0 0 0 0 5.2620 -3.2348 1.0914 H 0 0 0 0 0 0 5.7086 -1.5936 1.2649 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC00071025 > 7_S_5_9_21_8 > -1.98882 > 0.000156129 > 1 > 7_S_5_9_21_8 > 7_S_5_9_21_8 > ZINC00071025-92 $$$$ ZINC00071429 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.3700 -2.0468 -2.4522 C 0 0 0 0 0 0 -1.7699 -1.3212 -1.2542 C 0 0 0 0 0 0 -0.6030 -0.6109 -1.2452 C 0 0 0 0 0 0 -0.0693 0.0196 0.0517 C 0 0 2 0 0 0 0.9130 -0.4156 0.2412 H 0 0 0 0 0 0 -0.9137 -0.3451 1.1808 N 0 0 0 0 0 0 -2.0508 -1.0331 1.1453 C 0 0 0 0 0 0 -2.6101 -1.2161 2.3276 N 0 0 0 0 0 0 -1.6864 -0.5727 3.1100 C 0 0 0 0 0 0 -0.6407 -0.0425 2.4715 N 0 0 0 0 0 0 -2.5085 -1.4836 -0.0836 N 0 0 0 0 0 0 0.0658 1.5387 -0.0451 C 0 0 0 0 0 0 -1.0730 2.3454 -0.2656 C 0 0 0 0 0 0 -0.9431 3.7434 -0.3699 C 0 0 0 0 0 0 0.3240 4.3443 -0.2558 C 0 0 0 0 0 0 1.4637 3.5459 -0.0358 C 0 0 0 0 0 0 1.3341 2.1473 0.0686 C 0 0 0 0 0 0 0.4375 5.6985 -0.3607 O 0 0 0 0 0 0 0.2414 -0.4708 -2.4308 C 0 0 0 0 0 0 1.4338 -0.7459 -2.4870 O 0 0 0 0 0 0 -0.3785 0.0480 -3.4865 N 0 0 0 0 0 0 -1.6200 -2.6736 -2.9373 H 0 0 0 0 0 0 -3.1965 -2.6972 -2.1629 H 0 0 0 0 0 0 -2.7528 -1.3378 -3.1863 H 0 0 0 0 0 0 -1.7850 -0.4998 4.1835 H 0 0 0 0 0 0 -3.3561 -2.0309 -0.0708 H 0 0 0 0 0 0 -2.0507 1.8942 -0.3512 H 0 0 0 0 0 0 -1.8165 4.3572 -0.5352 H 0 0 0 0 0 0 2.4430 3.9922 0.0531 H 0 0 0 0 0 0 2.2140 1.5420 0.2329 H 0 0 0 0 0 0 1.3206 6.0114 -0.2422 H 0 0 0 0 0 0 -1.3481 0.3097 -3.4223 H 0 0 0 0 0 0 0.1617 0.2017 -4.3223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00071429 > 4_R_6_3_12_5 > 1.81347 > 5.05029e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00071429-93 $$$$ ZINC00071618 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.5206 4.6770 -0.8006 C 0 0 0 0 0 0 3.1058 3.2695 -0.3901 C 0 0 0 0 0 0 3.9227 2.1750 -0.3261 C 0 0 0 0 0 0 3.3658 0.7852 0.0315 C 0 0 2 0 0 0 3.5634 0.1289 -0.8173 H 0 0 0 0 0 0 1.9204 0.8432 0.1795 N 0 0 0 0 0 0 1.1480 1.9218 0.1167 C 0 0 0 0 0 0 -0.1283 1.6340 0.2918 N 0 0 0 0 0 0 -0.1053 0.2541 0.4637 N 0 0 0 0 0 0 1.1111 -0.2230 0.3906 N 0 0 0 0 0 0 1.7428 3.1530 -0.1223 N 0 0 0 0 0 0 4.0186 0.1924 1.2804 C 0 0 0 0 0 0 3.7666 0.7452 2.5567 C 0 0 0 0 0 0 4.3787 0.1998 3.7019 C 0 0 0 0 0 0 5.2536 -0.8971 3.5773 C 0 0 0 0 0 0 5.5146 -1.4461 2.3085 C 0 0 0 0 0 0 4.8992 -0.9046 1.1636 C 0 0 0 0 0 0 5.8534 -1.4325 4.6780 O 0 0 0 0 0 0 5.3414 2.2317 -0.6749 C 0 0 0 0 0 0 5.8967 1.4990 -1.4836 O 0 0 0 0 0 0 6.0416 3.1329 0.0071 N 0 0 0 0 0 0 2.6590 5.3262 -0.9621 H 0 0 0 0 0 0 4.1403 5.1412 -0.0334 H 0 0 0 0 0 0 4.0869 4.6550 -1.7333 H 0 0 0 0 0 0 1.1179 3.9417 -0.1998 H 0 0 0 0 0 0 3.0970 1.5861 2.6647 H 0 0 0 0 0 0 4.1691 0.6306 4.6697 H 0 0 0 0 0 0 6.1880 -2.2856 2.2128 H 0 0 0 0 0 0 5.1138 -1.3337 0.1951 H 0 0 0 0 0 0 5.5747 -1.0432 5.4917 H 0 0 0 0 0 0 5.5910 3.7112 0.6963 H 0 0 0 0 0 0 7.0320 3.1888 -0.1692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00071618 > 4_R_6_3_12_5 > 5.91424 > 0.00012138 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00071618-94 $$$$ ZINC00077124 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5600 1.7691 -0.2950 C 0 0 0 0 0 0 -1.0829 2.1040 -0.2614 C 0 0 0 0 0 0 -0.1226 1.0769 -0.3500 C 0 0 0 0 0 0 1.2482 1.3928 -0.3182 C 0 0 0 0 0 0 1.6655 2.7318 -0.1938 C 0 0 0 0 0 0 0.7089 3.7711 -0.0937 C 0 0 0 0 0 0 -0.6640 3.4444 -0.1345 C 0 0 0 0 0 0 1.0398 5.1487 0.0235 N 0 0 0 0 0 0 2.2162 5.7451 0.2858 C 0 0 0 0 0 0 3.2733 5.1516 0.4842 O 0 0 0 0 0 0 2.2102 7.2704 0.3438 C 0 0 0 0 0 0 0.5645 8.0373 0.1585 S 0 0 0 0 0 0 0.9608 9.7659 0.3056 C 0 0 0 0 0 0 -0.0831 10.5843 0.2553 N 0 0 0 0 0 0 0.1893 11.8849 0.3615 C 0 0 0 0 0 0 1.4928 12.3688 0.5166 C 0 0 0 0 0 0 2.4996 11.3986 0.5534 C 0 0 0 0 0 0 2.2414 10.0944 0.4482 N 0 0 0 0 0 0 3.7832 11.7297 0.6970 N 0 0 0 0 0 0 -0.8590 12.7074 0.3114 N 0 0 0 0 0 0 -2.9404 1.6453 0.7192 H 0 0 0 0 0 0 -3.1278 2.5628 -0.7814 H 0 0 0 0 0 0 -2.7387 0.8442 -0.8441 H 0 0 0 0 0 0 -0.4308 0.0454 -0.4441 H 0 0 0 0 0 0 1.9855 0.6068 -0.3906 H 0 0 0 0 0 0 2.7256 2.9332 -0.1828 H 0 0 0 0 0 0 -1.4076 4.2251 -0.0636 H 0 0 0 0 0 0 0.2733 5.8002 -0.0680 H 0 0 0 0 0 0 2.6402 7.5775 1.2976 H 0 0 0 0 0 0 2.8693 7.6443 -0.4401 H 0 0 0 0 0 0 1.7072 13.4224 0.6020 H 0 0 0 0 0 0 4.4850 11.0058 0.7253 H 0 0 0 0 0 0 4.0928 12.6832 0.7925 H 0 0 0 0 0 0 -0.7738 13.7082 0.3811 H 0 0 0 0 0 0 -1.7840 12.3213 0.1986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00077124 > -156.777 > 0.000232161 > 1 > ZINC00077124-95 $$$$ ZINC00085144 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.4149 -3.5898 0.6023 C 0 0 0 0 0 0 1.2943 -2.3246 0.1749 C 0 0 0 0 0 0 1.8023 -1.1179 0.9433 C 0 0 0 0 0 0 2.7098 -0.2902 0.1378 N 0 0 0 0 0 0 2.3935 0.9715 -0.3557 C 0 0 0 0 0 0 3.4485 1.5212 -0.8626 N 0 0 0 0 0 0 4.4147 0.5918 -0.6914 N 0 0 0 0 0 0 5.3650 0.7676 -0.9844 H 0 0 0 0 0 0 4.0222 -0.5238 -0.0608 C 0 0 0 0 0 0 4.9871 -1.8057 0.3753 S 0 0 0 0 0 0 1.0668 1.6586 -0.3060 C 0 0 0 0 0 0 -0.1180 0.9786 -0.6702 C 0 0 0 0 0 0 -1.3598 1.6458 -0.6308 C 0 0 0 0 0 0 -1.4132 2.9954 -0.2316 C 0 0 0 0 0 0 -0.2373 3.6870 0.1155 C 0 0 0 0 0 0 1.0037 3.0185 0.0757 C 0 0 0 0 0 0 -2.9810 3.8602 -0.1964 S 0 0 0 0 0 0 -3.9694 3.0685 -0.9398 O 0 0 0 0 0 0 -3.2467 4.3342 1.1671 O 0 0 0 0 0 0 -2.6750 5.2380 -1.1424 N 0 0 0 0 0 0 1.9003 -3.8214 1.5398 H 0 0 0 0 0 0 1.0343 -4.4154 0.0189 H 0 0 0 0 0 0 0.8048 -2.1389 -0.7697 H 0 0 0 0 0 0 2.3216 -1.4523 1.8432 H 0 0 0 0 0 0 0.9503 -0.5366 1.2954 H 0 0 0 0 0 0 -0.0811 -0.0525 -0.9874 H 0 0 0 0 0 0 -2.2702 1.1317 -0.9051 H 0 0 0 0 0 0 -0.3001 4.7248 0.4110 H 0 0 0 0 0 0 1.9065 3.5509 0.3420 H 0 0 0 0 0 0 -2.6773 4.9653 -2.1225 H 0 0 0 0 0 0 -3.4129 5.9146 -0.9590 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00085144 > 9.2247 > 0.000144124 > 1 > ZINC00085144-96 $$$$ ZINC00086706 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.3144 6.0009 -0.4950 C 0 0 0 0 0 0 4.4087 5.7598 0.5020 C 0 0 0 0 0 0 5.1723 4.5704 0.7122 C 0 0 0 0 0 0 5.9947 4.9305 1.7270 C 0 0 0 0 0 0 5.7483 6.2217 2.0981 N 0 0 0 0 0 0 6.2144 6.7402 2.8295 H 0 0 0 0 0 0 4.7603 6.7420 1.3351 N 0 0 0 0 0 0 6.9089 4.0929 2.2733 O 0 0 0 0 0 0 6.9313 2.7801 1.8472 C 0 0 0 0 0 0 6.1338 2.3225 0.8427 C 0 0 0 0 0 0 5.1761 3.2198 0.0540 C 0 0 1 0 0 0 5.5970 3.3055 -0.9483 H 0 0 0 0 0 0 3.7681 2.6524 -0.0635 C 0 0 0 0 0 0 3.0019 2.3999 1.0974 C 0 0 0 0 0 0 1.6994 1.8735 0.9895 C 0 0 0 0 0 0 1.1601 1.6006 -0.2803 C 0 0 0 0 0 0 1.9074 1.8770 -1.4382 C 0 0 0 0 0 0 3.2129 2.3899 -1.3349 C 0 0 0 0 0 0 1.3337 1.6711 -2.6561 O 0 0 0 0 0 0 -0.0765 1.0422 -0.4090 O 0 0 0 0 0 0 6.1732 0.9534 0.4351 C 0 0 0 0 0 0 6.2495 -0.1603 0.1247 N 0 0 0 0 0 0 7.8364 2.0202 2.5685 N 0 0 0 0 0 0 3.5875 5.6148 -1.4766 H 0 0 0 0 0 0 2.3944 5.5047 -0.1864 H 0 0 0 0 0 0 3.0990 7.0641 -0.6046 H 0 0 0 0 0 0 3.4112 2.6113 2.0753 H 0 0 0 0 0 0 1.1209 1.6699 1.8787 H 0 0 0 0 0 0 3.7748 2.5929 -2.2350 H 0 0 0 0 0 0 0.3964 1.7846 -2.5928 H 0 0 0 0 0 0 -0.0674 0.3697 -1.0746 H 0 0 0 0 0 0 7.9869 1.0316 2.4080 H 0 0 0 0 0 0 8.3929 2.4291 3.3071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 22 3 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00086706 > 11_R_3_10_13_12 > 22.1273 > 0.000151216 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00086706-97 $$$$ ZINC00086710 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.2477 1.6874 3.1627 C 0 0 0 0 0 0 -2.5064 0.3602 2.5138 C 0 0 0 0 0 0 -2.6010 0.0568 1.1207 C 0 0 0 0 0 0 -2.8360 -1.2775 1.1306 C 0 0 0 0 0 0 -2.8774 -1.7393 2.4154 N 0 0 0 0 0 0 -3.0334 -2.6931 2.7105 H 0 0 0 0 0 0 -2.6730 -0.7200 3.2805 N 0 0 0 0 0 0 -2.9904 -2.0115 0.0022 O 0 0 0 0 0 0 -2.8042 -1.3883 -1.2154 C 0 0 0 0 0 0 -2.5519 -0.0545 -1.3246 C 0 0 0 0 0 0 -2.4983 0.8929 -0.1232 C 0 0 2 0 0 0 -3.3762 1.5349 -0.2024 H 0 0 0 0 0 0 -1.2576 1.7754 -0.1017 C 0 0 0 0 0 0 0.0283 1.1953 -0.0104 C 0 0 0 0 0 0 1.1762 2.0116 0.0211 C 0 0 0 0 0 0 1.0396 3.4098 -0.0392 C 0 0 0 0 0 0 -0.2354 3.9907 -0.1524 C 0 0 0 0 0 0 -1.3846 3.1799 -0.1718 C 0 0 0 0 0 0 -0.3368 5.3442 -0.2712 O 0 0 0 0 0 0 2.1294 4.2231 0.0440 O 0 0 0 0 0 0 -2.3550 0.5577 -2.6006 C 0 0 0 0 0 0 -2.2215 1.0203 -3.6546 N 0 0 0 0 0 0 -2.8949 -2.2811 -2.2698 N 0 0 0 0 0 0 -2.8324 2.4753 2.6889 H 0 0 0 0 0 0 -2.5067 1.6730 4.2217 H 0 0 0 0 0 0 -1.1954 1.9591 3.0805 H 0 0 0 0 0 0 0.1370 0.1216 0.0512 H 0 0 0 0 0 0 2.1569 1.5669 0.1075 H 0 0 0 0 0 0 -2.3576 3.6421 -0.2536 H 0 0 0 0 0 0 0.3558 5.6766 -0.8240 H 0 0 0 0 0 0 1.9011 5.0278 0.4860 H 0 0 0 0 0 0 -3.0770 -3.2629 -2.1109 H 0 0 0 0 0 0 -2.7723 -2.0136 -3.2388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 22 3 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00086710 > 11_S_3_10_13_12 > 22.0695 > 8.85061e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00086710-98 $$$$ ZINC00089098 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.5607 0.7322 -0.0710 C 0 0 0 0 0 0 -2.0672 0.7375 -0.0465 C 0 0 0 0 0 0 -1.3633 1.8677 -0.0556 N 0 0 0 0 0 0 -0.0608 1.4100 -0.0220 C 0 0 0 0 0 0 1.1585 2.1187 -0.0107 C 0 0 0 0 0 0 2.3881 1.4264 0.0308 C 0 0 0 0 0 0 2.4124 0.0158 0.0624 C 0 0 0 0 0 0 1.2055 -0.7125 0.0519 C 0 0 0 0 0 0 -0.0157 -0.0136 0.0090 C 0 0 0 0 0 0 -1.3482 -0.4109 -0.0090 N 0 0 0 0 0 0 -1.8400 -1.7822 0.0142 C 0 0 0 0 0 0 -1.9534 -2.3310 1.4451 C 0 0 0 0 0 0 -2.4708 -3.7568 1.4628 C 0 0 0 0 0 0 -3.7925 -3.9003 1.4991 N 0 0 0 0 0 0 -4.1472 -5.1682 1.4530 C 0 0 0 0 0 0 -3.3812 -6.2397 1.3837 N 0 0 0 0 0 0 -2.1039 -5.9136 1.3359 C 0 0 0 0 0 0 -1.5551 -4.7167 1.3711 N 0 0 0 0 0 0 -1.2305 -6.9496 1.2455 N 0 0 0 0 0 0 -5.4853 -5.3975 1.4894 N 0 0 0 0 0 0 -3.9531 0.1383 0.7542 H 0 0 0 0 0 0 -3.9442 1.7485 0.0243 H 0 0 0 0 0 0 -3.9189 0.3162 -1.0124 H 0 0 0 0 0 0 1.1333 3.1970 -0.0343 H 0 0 0 0 0 0 3.3167 1.9809 0.0385 H 0 0 0 0 0 0 3.3600 -0.5060 0.0939 H 0 0 0 0 0 0 1.2158 -1.7916 0.0755 H 0 0 0 0 0 0 -2.8068 -1.8340 -0.4871 H 0 0 0 0 0 0 -1.1610 -2.4061 -0.5684 H 0 0 0 0 0 0 -0.9811 -2.2985 1.9386 H 0 0 0 0 0 0 -2.6187 -1.7037 2.0393 H 0 0 0 0 0 0 -0.2640 -6.7507 1.4401 H 0 0 0 0 0 0 -1.5910 -7.8685 1.4397 H 0 0 0 0 0 0 -5.7801 -6.3401 1.6813 H 0 0 0 0 0 0 -6.0716 -4.6330 1.7776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00089098 > -204.818 > 0.000137789 > 1 > ZINC00089098-99 $$$$ ZINC00089098 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.6763 1.1457 -0.1143 C 0 0 0 0 0 0 -2.1993 0.9379 -0.0600 C 0 0 0 0 0 0 0.0293 1.3214 -0.0241 C 0 0 0 0 0 0 1.3047 1.8823 -0.0246 C 0 0 0 0 0 0 2.3942 0.9852 0.0574 C 0 0 0 0 0 0 2.1936 -0.4106 0.1376 C 0 0 0 0 0 0 0.8954 -0.9671 0.1381 C 0 0 0 0 0 0 -0.1705 -0.0734 0.0543 C 0 0 0 0 0 0 -1.5550 -0.2595 0.0286 N 0 0 0 0 0 0 -2.0895 -1.6344 0.0812 C 0 0 0 0 0 0 -2.1461 -2.2076 1.5094 C 0 0 0 0 0 0 -2.4840 -3.6867 1.5022 C 0 0 0 0 0 0 -3.7746 -3.9950 1.5267 N 0 0 0 0 0 0 -3.9659 -5.2968 1.4344 C 0 0 0 0 0 0 -3.0657 -6.2545 1.3249 N 0 0 0 0 0 0 -1.8407 -5.7693 1.2992 C 0 0 0 0 0 0 -1.4479 -4.5111 1.3755 N 0 0 0 0 0 0 -0.8442 -6.6825 1.1699 N 0 0 0 0 0 0 -5.2627 -5.6976 1.4482 N 0 0 0 0 0 0 -4.1640 0.5996 0.6941 H 0 0 0 0 0 0 -3.9285 2.2016 -0.0162 H 0 0 0 0 0 0 -4.0728 0.7809 -1.0624 H 0 0 0 0 0 0 1.4712 2.9493 -0.0855 H 0 0 0 0 0 0 3.4069 1.3742 0.0590 H 0 0 0 0 0 0 3.0531 -1.0691 0.1993 H 0 0 0 0 0 0 0.7440 -2.0378 0.2009 H 0 0 0 0 0 0 -3.0877 -1.6408 -0.3593 H 0 0 0 0 0 0 -1.4762 -2.2689 -0.5608 H 0 0 0 0 0 0 -1.1921 -2.0745 2.0201 H 0 0 0 0 0 0 -2.8870 -1.6715 2.1039 H 0 0 0 0 0 0 0.0830 -6.3915 1.4254 H 0 0 0 0 0 0 -1.1010 -7.6454 1.3185 H 0 0 0 0 0 0 -5.4388 -6.6803 1.5804 H 0 0 0 0 0 0 -5.9531 -5.0338 1.7552 H 0 0 0 0 0 0 -1.2385 1.9049 -0.0918 N 0 3 0 0 0 0 -1.4459 2.8925 -0.1599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 35 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00089098 > -167.408 > 9.09282e-05 > 1 > ZINC00089098-100 $$$$ ZINC00096440 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.0772 5.9069 -0.6459 C 0 0 0 0 0 0 2.4146 5.1501 0.6532 C 0 0 1 0 0 0 1.6250 5.3229 1.3870 H 0 0 0 0 0 0 2.4970 3.6427 0.4000 C 0 0 0 0 0 0 3.5944 3.0856 0.4563 O 0 0 0 0 0 0 1.3485 3.0084 0.1304 N 0 0 0 0 0 0 1.2510 1.6743 -0.1107 N 0 0 0 0 0 0 0.1144 1.1454 -0.4169 C 0 0 0 0 0 0 -1.1505 1.8659 -0.6639 C 0 0 0 0 0 0 -1.2095 3.0420 -1.4423 C 0 0 0 0 0 0 -2.4551 3.6612 -1.6386 C 0 0 0 0 0 0 -3.5981 3.1917 -1.1081 N 0 0 0 0 0 0 -3.5460 2.0652 -0.3741 C 0 0 0 0 0 0 -2.3522 1.3667 -0.1287 C 0 0 0 0 0 0 3.6678 5.6136 1.2224 N 0 0 0 0 0 0 3.8966 6.7907 1.9019 C 0 0 0 0 0 0 5.3211 6.8704 2.4502 C 0 0 0 0 0 0 6.1306 5.9569 2.2794 O 0 0 0 0 0 0 5.6157 7.9941 3.1246 N 0 0 0 0 0 0 6.5436 8.0810 3.4984 H 0 0 0 0 0 0 4.7663 9.0126 3.3406 C 0 0 0 0 0 0 5.0863 10.0165 3.9630 O 0 0 0 0 0 0 3.5286 8.8438 2.8181 N 0 0 0 0 0 0 2.8636 9.5915 2.9622 H 0 0 0 0 0 0 3.0431 7.7588 2.0950 N 0 0 0 0 0 0 2.8494 5.7595 -1.4025 H 0 0 0 0 0 0 1.1295 5.5762 -1.0714 H 0 0 0 0 0 0 1.9909 6.9792 -0.4678 H 0 0 0 0 0 0 0.4844 3.5300 0.0933 H 0 0 0 0 0 0 0.0758 0.0581 -0.4917 H 0 0 0 0 0 0 -0.3285 3.4479 -1.9188 H 0 0 0 0 0 0 -2.5346 4.5561 -2.2381 H 0 0 0 0 0 0 -4.4825 1.7105 0.0304 H 0 0 0 0 0 0 -2.3693 0.4672 0.4699 H 0 0 0 0 0 0 4.3932 4.8961 1.1976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC00096440 > 2_S_15_4_1_3 > -52.8711 > 0.000101471 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC00096440-101 $$$$ ZINC00096456 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.2569 1.6946 -0.5057 C 0 0 0 0 0 0 0.2302 1.7055 0.6427 C 0 0 2 0 0 0 -0.6787 1.1950 0.3183 H 0 0 0 0 0 0 -0.1475 3.1395 1.0220 C 0 0 0 0 0 0 0.2412 3.5956 2.0984 O 0 0 0 0 0 0 -0.9007 3.8204 0.1484 N 0 0 0 0 0 0 -1.3182 5.1002 0.3353 N 0 0 0 0 0 0 -2.0485 5.6876 -0.5518 C 0 0 0 0 0 0 -2.6098 5.0751 -1.7723 C 0 0 0 0 0 0 -2.5685 5.7826 -2.9879 C 0 0 0 0 0 0 -3.1066 5.1850 -4.1395 C 0 0 0 0 0 0 -3.6713 3.9638 -4.1355 N 0 0 0 0 0 0 -3.7316 3.2924 -2.9719 C 0 0 0 0 0 0 -3.2123 3.7986 -1.7686 C 0 0 0 0 0 0 0.7419 1.0143 1.8130 N 0 0 0 0 0 0 0.8636 -0.3460 1.9977 C 0 0 0 0 0 0 1.3533 -0.6940 3.4031 C 0 0 0 0 0 0 1.5922 0.1802 4.2383 O 0 0 0 0 0 0 1.4966 -2.0059 3.6538 N 0 0 0 0 0 0 1.8180 -2.2712 4.5673 H 0 0 0 0 0 0 1.2430 -2.9935 2.7787 C 0 0 0 0 0 0 1.3906 -4.1756 3.0586 O 0 0 0 0 0 0 0.8103 -2.5818 1.5635 N 0 0 0 0 0 0 0.6105 -3.2994 0.8801 H 0 0 0 0 0 0 0.6031 -1.2785 1.1226 N 0 0 0 0 0 0 1.5069 0.6759 -0.8034 H 0 0 0 0 0 0 2.1841 2.1898 -0.2133 H 0 0 0 0 0 0 0.8765 2.2032 -1.3920 H 0 0 0 0 0 0 -1.1809 3.3848 -0.7188 H 0 0 0 0 0 0 -2.2655 6.7450 -0.3962 H 0 0 0 0 0 0 -2.1251 6.7662 -3.0501 H 0 0 0 0 0 0 -3.0818 5.7007 -5.0882 H 0 0 0 0 0 0 -4.2084 2.3236 -2.9994 H 0 0 0 0 0 0 -3.3172 3.2261 -0.8580 H 0 0 0 0 0 0 0.9086 1.6476 2.5957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC00096456 > 2_R_15_4_1_3 > -52.7958 > 7.43009e-05 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC00096456-102 $$$$ ZINC00103149 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.1874 2.3509 0.0199 C 0 0 0 0 0 0 -1.1058 3.7570 0.0199 C 0 0 0 0 0 0 0.1506 4.3910 -0.0105 C 0 0 0 0 0 0 1.3263 3.6179 -0.0412 C 0 0 0 0 0 0 1.2476 2.2115 -0.0418 C 0 0 0 0 0 0 -0.0100 1.5707 -0.0113 C 0 0 0 0 0 0 -0.0980 0.0479 -0.0132 C 0 0 1 0 0 0 0.9148 -0.3563 -0.0479 H 0 0 0 0 0 0 -0.7483 -0.5207 1.2433 C 0 0 0 0 0 0 -0.1068 -0.2950 2.5483 C 0 0 0 0 0 0 0.9495 0.3041 2.7389 O 0 0 0 0 0 0 -0.7733 -0.8456 3.6420 N 0 0 0 0 0 0 -0.3640 -0.6980 4.5514 H 0 0 0 0 0 0 -1.9459 -1.5805 3.5792 C 0 0 0 0 0 0 -2.4814 -2.0336 4.5820 O 0 0 0 0 0 0 -2.4816 -1.7881 2.3173 N 0 0 0 0 0 0 -3.3295 -2.3334 2.2666 H 0 0 0 0 0 0 -1.8821 -1.2732 1.1886 C 0 0 0 0 0 0 -2.4989 -1.5815 -0.0015 O 0 0 0 0 0 0 -1.9235 -1.2213 -1.1961 C 0 0 0 0 0 0 -0.8038 -0.4658 -1.2563 C 0 0 0 0 0 0 -0.2010 -0.1204 -2.5049 C 0 0 0 0 0 0 0.2703 0.1195 -3.5351 N 0 0 0 0 0 0 -2.6230 -1.7179 -2.2809 N 0 0 0 0 0 0 0.2480 6.1128 -0.0092 Cl 0 0 0 0 0 0 -2.1584 1.8773 0.0454 H 0 0 0 0 0 0 -2.0061 4.3532 0.0445 H 0 0 0 0 0 0 2.2896 4.1060 -0.0612 H 0 0 0 0 0 0 2.1597 1.6321 -0.0570 H 0 0 0 0 0 0 -2.3549 -1.5442 -3.2425 H 0 0 0 0 0 0 -3.4619 -2.2699 -2.1611 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC00103149 > 7_R_9_21_6_8 > -2.26162 > 8.25029e-05 > 1 > 7_R_9_21_6_8 > 7_R_9_21_6_8 > ZINC00103149-103 $$$$ ZINC00103790 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.0752 -0.2685 3.8930 C 0 0 0 0 0 0 -1.3668 -0.1451 2.5009 C 0 0 0 0 0 0 -0.2413 -0.1394 1.7194 C 0 0 0 0 0 0 1.2063 -0.3250 2.6733 S 0 0 0 0 0 0 0.2695 -0.3659 4.1470 C 0 0 0 0 0 0 -0.1929 -0.0134 -0.0571 S 0 0 0 0 0 0 -1.5312 -0.3917 -0.5343 O 0 0 0 0 0 0 1.0113 -0.7201 -0.5157 O 0 0 0 0 0 0 0.0189 1.6779 -0.3777 N 0 0 2 0 0 0 1.3566 2.2902 -0.2510 C 0 0 0 0 0 0 1.4928 3.0995 1.0525 C 0 0 0 0 0 0 0.3415 4.1002 1.2200 C 0 0 0 0 0 0 -1.0075 3.3620 1.1542 C 0 0 2 0 0 0 -1.0433 2.6405 1.9702 H 0 0 0 0 0 0 -1.1186 2.6026 -0.1860 C 0 0 0 0 0 0 -2.1788 4.3391 1.3273 C 0 0 0 0 0 0 -2.3494 5.2546 0.5232 O 0 0 0 0 0 0 -2.9858 4.1507 2.3805 N 0 0 0 0 0 0 -4.0598 5.0085 2.6069 N 0 0 0 0 0 0 -1.8507 -0.2920 4.6459 H 0 0 0 0 0 0 -2.3716 -0.0716 2.1106 H 0 0 0 0 0 0 0.7690 -0.4799 5.0995 H 0 0 0 0 0 0 2.1303 1.5232 -0.3074 H 0 0 0 0 0 0 1.5160 2.9445 -1.1088 H 0 0 0 0 0 0 1.5180 2.4271 1.9087 H 0 0 0 0 0 0 2.4469 3.6279 1.0571 H 0 0 0 0 0 0 0.4416 4.6294 2.1684 H 0 0 0 0 0 0 0.3941 4.8566 0.4346 H 0 0 0 0 0 0 -1.1338 3.3091 -1.0179 H 0 0 0 0 0 0 -2.0600 2.0543 -0.2423 H 0 0 0 0 0 0 -2.8170 3.4055 3.0408 H 0 0 0 0 0 0 -3.8296 5.9081 2.1819 H 0 0 0 0 0 0 -4.8773 4.6546 2.1129 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00103790 > 13_R_16_15_12_14 > 6.87384 > 5.07629e-05 > 1 > 9_R_6_15_10 > 13_R_16_15_12_14 > 9_R_6_15_10 > 13_R_16_15_12_14 > ZINC00103790-104 $$$$ ZINC00103796 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.8984 5.7634 0.2891 C 0 0 0 0 0 0 5.7874 5.5797 -0.5886 C 0 0 0 0 0 0 4.8086 6.5218 -0.4119 C 0 0 0 0 0 0 5.2345 7.6696 0.8299 S 0 0 0 0 0 0 6.7483 6.8473 1.1169 C 0 0 0 0 0 0 3.2721 6.6316 -1.3056 S 0 0 0 0 0 0 3.4400 5.8532 -2.5418 O 0 0 0 0 0 0 2.8769 8.0469 -1.3385 O 0 0 0 0 0 0 2.1462 5.7851 -0.3016 N 0 0 2 0 0 0 1.6967 6.4494 0.9370 C 0 0 0 0 0 0 0.4198 5.7969 1.4926 C 0 0 0 0 0 0 0.5906 4.2821 1.6579 C 0 0 0 0 0 0 0.9842 3.6585 0.3078 C 0 0 1 0 0 0 0.1859 3.8549 -0.4096 H 0 0 0 0 0 0 2.2766 4.3150 -0.2199 C 0 0 0 0 0 0 1.1622 2.1390 0.4349 C 0 0 0 0 0 0 2.0222 1.6750 1.1835 O 0 0 0 0 0 0 0.3503 1.3606 -0.2935 N 0 0 0 0 0 0 0.4469 -0.0269 -0.2132 N 0 0 0 0 0 0 7.7556 5.1049 0.2790 H 0 0 0 0 0 0 5.7329 4.7800 -1.3131 H 0 0 0 0 0 0 7.4301 7.2182 1.8696 H 0 0 0 0 0 0 1.5111 7.5063 0.7396 H 0 0 0 0 0 0 2.4994 6.4053 1.6744 H 0 0 0 0 0 0 -0.4144 6.0030 0.8204 H 0 0 0 0 0 0 0.1602 6.2503 2.4500 H 0 0 0 0 0 0 -0.3352 3.8395 2.0273 H 0 0 0 0 0 0 1.3569 4.0753 2.4072 H 0 0 0 0 0 0 3.1264 4.0703 0.4203 H 0 0 0 0 0 0 2.5098 3.9159 -1.2082 H 0 0 0 0 0 0 -0.3549 1.7618 -0.8956 H 0 0 0 0 0 0 1.0835 -0.3586 -0.9358 H 0 0 0 0 0 0 0.8767 -0.2533 0.6850 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00103796 > 13_S_16_15_12_14 > 6.71949 > 9.47199e-05 > 1 > 9_R_6_15_10 > 13_S_16_15_12_14 > 9_R_6_15_10 > 13_S_16_15_12_14 > ZINC00103796-105 $$$$ ZINC00109292 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.3556 3.2377 -2.1496 C 0 0 0 0 0 0 -1.9332 4.4139 -1.5013 C 0 0 0 0 0 0 -0.6903 4.4535 -0.8274 C 0 0 0 0 0 0 0.1373 3.3108 -0.8472 C 0 0 0 0 0 0 -0.2818 2.1358 -1.5001 C 0 0 0 0 0 0 -1.5321 2.0961 -2.1479 C 0 0 0 0 0 0 0.5298 1.0404 -1.4963 O 0 0 0 0 0 0 -0.2170 5.6651 -0.1298 C 0 0 0 0 0 0 -0.9092 6.4131 0.6614 N 0 0 0 0 0 0 -2.1662 6.0443 1.0153 N 0 0 0 0 0 0 -3.0120 6.8098 1.7248 C 0 0 0 0 0 0 -2.7149 7.9186 2.1672 O 0 0 0 0 0 0 -4.4075 6.2432 1.9932 C 0 0 0 0 0 0 -5.0398 5.8936 0.6844 C 0 0 0 0 0 0 -4.9569 4.6659 0.1517 N 0 0 0 0 0 0 -5.5807 4.5858 -1.0840 N 0 0 0 0 0 0 -6.1320 5.7468 -1.4377 C 0 0 0 0 0 0 -5.9317 7.0584 -0.2905 S 0 0 0 0 0 0 -6.8128 5.9241 -2.6224 N 0 0 0 0 0 0 -3.3155 3.2150 -2.6462 H 0 0 0 0 0 0 -2.5726 5.2855 -1.5302 H 0 0 0 0 0 0 1.0967 3.3251 -0.3497 H 0 0 0 0 0 0 -1.8694 1.2005 -2.6488 H 0 0 0 0 0 0 0.1689 0.2942 -1.9499 H 0 0 0 0 0 0 0.8241 5.9446 -0.2954 H 0 0 0 0 0 0 -2.4741 5.1448 0.6671 H 0 0 0 0 0 0 -4.3382 5.3590 2.6268 H 0 0 0 0 0 0 -5.0207 6.9807 2.5112 H 0 0 0 0 0 0 -7.0835 5.0975 -3.1327 H 0 0 0 0 0 0 -7.4069 6.7313 -2.7319 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00109292 > -7.30833 > 7.74271e-05 > 1 > ZINC00109292-106 $$$$ ZINC00109296 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.4439 1.9772 -0.9588 C 0 0 0 0 0 0 -0.8348 3.3241 -1.0927 C 0 0 0 0 0 0 -0.6468 4.2330 -0.0250 C 0 0 0 0 0 0 -0.0629 3.7717 1.1748 C 0 0 0 0 0 0 0.3278 2.4257 1.3086 C 0 0 0 0 0 0 0.1378 1.5263 0.2413 C 0 0 0 0 0 0 0.8897 2.0036 2.4769 O 0 0 0 0 0 0 -1.0438 5.6451 -0.1325 C 0 0 0 0 0 0 -1.5813 6.1255 -1.1967 N 0 0 0 0 0 0 -1.9059 7.4392 -1.1837 N 0 0 0 0 0 0 -2.5277 8.0743 -2.1920 C 0 0 0 0 0 0 -2.8452 7.5229 -3.2453 O 0 0 0 0 0 0 -2.8220 9.5652 -2.0074 C 0 0 0 0 0 0 -3.5434 9.7639 -0.7129 C 0 0 0 0 0 0 -2.8983 9.9234 0.4522 N 0 0 0 0 0 0 -3.7708 10.0648 1.5200 N 0 0 0 0 0 0 -5.0450 10.0235 1.1295 C 0 0 0 0 0 0 -5.3002 9.7949 -0.5910 S 0 0 0 0 0 0 -6.1033 10.1450 2.0036 N 0 0 0 0 0 0 -0.5915 1.2909 -1.7799 H 0 0 0 0 0 0 -1.2804 3.6555 -2.0209 H 0 0 0 0 0 0 0.0900 4.4480 2.0035 H 0 0 0 0 0 0 0.4328 0.4910 0.3300 H 0 0 0 0 0 0 1.1225 1.0879 2.4811 H 0 0 0 0 0 0 -0.8681 6.2881 0.7321 H 0 0 0 0 0 0 -1.6960 7.9456 -0.3326 H 0 0 0 0 0 0 -1.8912 10.1322 -2.0079 H 0 0 0 0 0 0 -3.4371 9.9312 -2.8296 H 0 0 0 0 0 0 -5.9090 10.0923 2.9919 H 0 0 0 0 0 0 -7.0302 9.8809 1.7088 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00109296 > -10.6065 > 0.000101558 > 1 > ZINC00109296-107 $$$$ ZINC00114428 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2587 -0.9284 -0.0051 C 0 0 0 0 0 0 -0.1531 -0.2644 0.7915 C 0 0 0 0 0 0 1.1834 -0.7308 0.7851 C 0 0 0 0 0 0 2.1236 -0.0957 1.5152 N 0 0 0 0 0 0 1.6904 0.9565 2.2050 C 0 0 0 0 0 0 2.6218 1.5869 2.9433 O 0 0 0 0 0 0 0.4445 1.4406 2.2479 N 0 0 0 0 0 0 3.4223 1.1091 2.8145 H 0 0 0 0 0 0 -0.4998 0.8193 1.5259 N 0 0 0 0 0 0 1.5444 -1.8170 0.0670 N 0 0 0 0 0 0 2.6801 -2.5225 -0.0849 C 0 0 0 0 0 0 3.9219 -1.8795 -0.2898 C 0 0 0 0 0 0 5.0955 -2.6395 -0.4633 C 0 0 0 0 0 0 5.0253 -4.0445 -0.4345 C 0 0 0 0 0 0 3.7915 -4.6958 -0.2463 C 0 0 0 0 0 0 2.6190 -3.9331 -0.0727 C 0 0 0 0 0 0 6.5179 -5.0043 -0.6769 S 0 0 0 0 0 0 7.4624 -4.7247 0.4113 O 0 0 0 0 0 0 6.1376 -6.3787 -1.0276 O 0 0 0 0 0 0 7.1819 -4.3271 -2.0869 N 0 0 0 0 0 0 -2.1966 -0.3800 0.0914 H 0 0 0 0 0 0 -0.9949 -0.9623 -1.0621 H 0 0 0 0 0 0 -1.4226 -1.9451 0.3514 H 0 0 0 0 0 0 0.7343 -2.2988 -0.2887 H 0 0 0 0 0 0 3.9816 -0.8010 -0.3148 H 0 0 0 0 0 0 6.0498 -2.1569 -0.6157 H 0 0 0 0 0 0 3.7526 -5.7753 -0.2320 H 0 0 0 0 0 0 1.6796 -4.4444 0.0793 H 0 0 0 0 0 0 8.1543 -4.6210 -2.1483 H 0 0 0 0 0 0 6.6549 -4.6658 -2.8884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00114428 > -56.921 > 0.000120321 > 1 > ZINC00114428-108 $$$$ ZINC00115115 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.5277 8.1344 -2.1212 C 0 0 0 0 0 0 3.7300 7.6546 -0.7155 C 0 0 0 0 0 0 4.0894 8.4941 0.1976 N 0 0 0 0 0 0 4.3021 8.0501 1.4845 N 0 0 0 0 0 0 4.1629 6.7974 1.9579 C 0 0 0 0 0 0 4.3815 6.4945 3.1214 O 0 0 0 0 0 0 3.7594 5.9055 1.0445 N 0 0 0 0 0 0 3.5366 6.1835 -0.3793 C 0 0 1 0 0 0 4.3258 5.6507 -0.9119 H 0 0 0 0 0 0 2.2587 5.5869 -0.7974 N 0 0 1 0 0 0 2.2204 4.1951 -0.6434 N 0 0 0 0 0 0 1.3501 3.6284 0.2027 C 0 0 0 0 0 0 0.5678 4.2831 0.8888 O 0 0 0 0 0 0 1.3366 2.1265 0.2186 C 0 0 0 0 0 0 0.1250 1.4417 0.4620 C 0 0 0 0 0 0 0.0933 0.0333 0.4970 C 0 0 0 0 0 0 1.2763 -0.7029 0.3000 C 0 0 0 0 0 0 2.4919 -0.0299 0.0742 C 0 0 0 0 0 0 2.5255 1.3789 0.0382 C 0 0 0 0 0 0 1.2395 -2.4262 0.3416 Cl 0 0 0 0 0 0 2.5045 7.9483 -2.4474 H 0 0 0 0 0 0 3.7164 9.2049 -2.2095 H 0 0 0 0 0 0 4.2007 7.6172 -2.8043 H 0 0 0 0 0 0 4.5899 8.7588 2.1434 H 0 0 0 0 0 0 3.6030 4.9747 1.3901 H 0 0 0 0 0 0 1.4898 5.9848 -0.2535 H 0 0 0 0 0 0 2.7870 3.6188 -1.2466 H 0 0 0 0 0 0 -0.7867 2.0009 0.6239 H 0 0 0 0 0 0 -0.8378 -0.4833 0.6798 H 0 0 0 0 0 0 3.3995 -0.5995 -0.0634 H 0 0 0 0 0 0 3.4743 1.8720 -0.1145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00115115 > 8_S_10_7_2_9 > -0.463913 > 5.82463e-05 > 1 > 8_S_10_7_2_9 > 10_S_11_8_26 > 8_S_10_7_2_9 > 10_S_11_8_26 > ZINC00115115-109 $$$$ ZINC00115566 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.7561 2.6844 -1.5818 C 0 0 0 0 0 0 3.6118 1.4827 -0.7055 C 0 0 0 0 0 0 4.5312 0.5159 -0.4101 C 0 0 0 0 0 0 3.8316 -0.3917 0.4321 C 0 0 0 0 0 0 2.5771 -0.0132 0.6420 N 0 0 0 0 0 0 2.4401 1.1464 -0.0398 N 0 0 0 0 0 0 1.1949 1.8187 -0.0152 C 0 0 0 0 0 0 0.0012 1.0934 -0.2126 C 0 0 0 0 0 0 -1.2444 1.7520 -0.1845 C 0 0 0 0 0 0 -1.3181 3.1454 0.0484 C 0 0 0 0 0 0 -0.1171 3.8641 0.2560 C 0 0 0 0 0 0 1.1295 3.2068 0.2275 C 0 0 0 0 0 0 -2.6242 3.8363 0.0784 N 0 3 0 0 0 0 -2.6336 5.0466 0.2801 O 0 0 0 0 0 0 -3.6372 3.1684 -0.1026 O 0 5 0 0 0 0 4.5038 -1.6193 0.9790 C 0 0 0 0 0 0 5.6775 -1.8972 0.7265 O 0 0 0 0 0 0 3.7162 -2.3699 1.7567 N 0 0 0 0 0 0 4.1777 -3.5514 2.3425 N 0 0 0 0 0 0 3.9685 3.5742 -0.9898 H 0 0 0 0 0 0 4.5760 2.5507 -2.2874 H 0 0 0 0 0 0 2.8496 2.8629 -2.1606 H 0 0 0 0 0 0 5.5555 0.4447 -0.7467 H 0 0 0 0 0 0 0.0449 0.0276 -0.3866 H 0 0 0 0 0 0 -2.1484 1.1807 -0.3401 H 0 0 0 0 0 0 -0.1509 4.9276 0.4451 H 0 0 0 0 0 0 2.0330 3.7698 0.4080 H 0 0 0 0 0 0 2.7621 -2.0625 1.8985 H 0 0 0 0 0 0 4.9582 -3.8924 1.7799 H 0 0 0 0 0 0 4.5467 -3.3401 3.2679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC00115566 > 30.2631 > 9.73466e-05 > 1 > ZINC00115566-110 $$$$ ZINC00115590 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7294 0.4454 0.0640 C 0 0 0 0 0 0 3.9138 1.3706 -0.1068 C 0 0 0 0 0 0 3.9596 2.6999 -0.1844 C 0 0 0 0 0 0 5.3406 3.1512 -0.2367 C 0 0 0 0 0 0 5.7658 4.3039 -0.3185 O 0 0 0 0 0 0 6.0659 2.0069 -0.1667 N 0 0 0 0 0 0 5.2014 0.9156 -0.1175 N 0 0 0 0 0 0 5.4995 0.0405 0.2892 H 0 0 0 0 0 0 7.4806 1.8341 -0.1744 C 0 0 0 0 0 0 8.0382 0.6473 -0.7061 C 0 0 0 0 0 0 9.4327 0.4476 -0.7027 C 0 0 0 0 0 0 10.2845 1.4293 -0.1630 C 0 0 0 0 0 0 9.7402 2.6115 0.3727 C 0 0 0 0 0 0 8.3462 2.8127 0.3691 C 0 0 0 0 0 0 2.6912 3.9372 -0.1747 S 0 0 0 0 0 0 2.8567 4.5648 1.5070 C 0 0 0 0 0 0 2.0316 5.7768 1.8246 C 0 0 0 0 0 0 1.2795 6.3098 1.0087 O 0 0 0 0 0 0 2.1592 6.2485 3.0844 N 0 0 0 0 0 0 1.6228 7.0632 3.3253 H 0 0 0 0 0 0 2.9444 5.7229 4.0474 C 0 0 0 0 0 0 3.0165 6.1978 5.1728 O 0 0 0 0 0 0 3.6429 4.6247 3.6747 N 0 0 0 0 0 0 4.2528 4.1884 4.3526 H 0 0 0 0 0 0 3.6108 4.0367 2.4223 N 0 0 0 0 0 0 2.0599 0.5309 -0.7926 H 0 0 0 0 0 0 3.0444 -0.5948 0.1495 H 0 0 0 0 0 0 2.1700 0.7107 0.9618 H 0 0 0 0 0 0 7.4043 -0.1125 -1.1385 H 0 0 0 0 0 0 9.8499 -0.4579 -1.1190 H 0 0 0 0 0 0 11.3546 1.2777 -0.1620 H 0 0 0 0 0 0 10.3913 3.3675 0.7874 H 0 0 0 0 0 0 7.9516 3.7254 0.7921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC00115590 > 34.8432 > 6.79866e-05 > 1 > ZINC00115590-111 $$$$ ZINC00115643 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 6.4675 -8.3507 -3.0393 C 0 0 0 0 0 0 6.6956 -8.3820 -1.6516 C 0 0 0 0 0 0 6.2626 -7.3128 -0.8422 C 0 0 0 0 0 0 5.5959 -6.1944 -1.3984 C 0 0 0 0 0 0 5.3765 -6.1836 -2.7969 C 0 0 0 0 0 0 5.8066 -7.2493 -3.6124 C 0 0 0 0 0 0 5.1404 -5.0696 -0.5475 C 0 0 0 0 0 0 4.5101 -3.9850 -1.0773 N 0 0 0 0 0 0 4.2942 -3.2683 0.0245 C 0 0 0 0 0 0 4.7568 -3.8472 1.1610 O 0 0 0 0 0 0 5.3311 -5.0647 0.7666 N 0 0 0 0 0 0 3.6118 -1.9486 0.1165 C 0 0 0 0 0 0 1.8219 -2.1600 -0.1299 S 0 0 0 0 0 0 1.3469 -0.4744 -0.0290 C 0 0 0 0 0 0 0.0748 -0.0992 -0.2100 N 0 0 0 0 0 0 -0.7116 -0.6901 -0.4136 H 0 0 0 0 0 0 0.1350 1.2241 -0.0535 C 0 0 0 0 0 0 1.3542 1.6816 0.2108 N 0 0 0 0 0 0 2.1595 0.5563 0.2281 N 0 0 0 0 0 0 -0.9944 2.0038 -0.1655 N 0 0 0 0 0 0 6.7986 -9.1693 -3.6622 H 0 0 0 0 0 0 7.2027 -9.2255 -1.2056 H 0 0 0 0 0 0 6.4457 -7.3525 0.2222 H 0 0 0 0 0 0 4.8698 -5.3441 -3.2510 H 0 0 0 0 0 0 5.6285 -7.2195 -4.6777 H 0 0 0 0 0 0 4.0215 -1.2853 -0.6455 H 0 0 0 0 0 0 3.8084 -1.5035 1.0924 H 0 0 0 0 0 0 -1.9140 1.6451 -0.3658 H 0 0 0 0 0 0 -0.9088 3.0028 -0.0398 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00115643 > -33.1142 > 0.000124355 > 1 > ZINC00115643-112 $$$$ ZINC00117424 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.1622 0.2642 0.0350 C 0 0 0 0 0 0 1.3260 -0.4847 0.3014 C 0 0 0 0 0 0 2.2484 -0.0363 1.2651 C 0 0 0 0 0 0 2.0036 1.1579 1.9680 C 0 0 0 0 0 0 0.8397 1.9065 1.7033 C 0 0 0 0 0 0 -0.0840 1.4725 0.7226 C 0 0 0 0 0 0 -1.3175 2.2267 0.4196 C 0 0 0 0 0 0 -1.4131 3.5010 0.2434 N 0 0 0 0 0 0 -0.2917 4.2671 0.2215 N 0 0 0 0 0 0 -0.2614 5.5994 0.1050 C 0 0 0 0 0 0 -1.2427 6.3325 -0.0261 O 0 0 0 0 0 0 1.1193 6.1472 0.1554 C 0 0 0 0 0 0 1.3204 7.4603 0.0488 N 0 0 0 0 0 0 0.5973 8.1577 -0.0702 H 0 0 0 0 0 0 2.6444 7.7228 0.1310 N 0 0 0 0 0 0 3.1429 6.5049 0.2886 C 0 0 0 0 0 0 2.2599 5.4715 0.3091 N 0 0 0 0 0 0 4.5007 6.2715 0.4234 N 0 0 0 0 0 0 3.8190 -1.0467 1.6219 Br 0 0 0 0 0 0 -0.5364 -0.0912 -0.7095 H 0 0 0 0 0 0 1.5147 -1.4045 -0.2328 H 0 0 0 0 0 0 2.7083 1.4953 2.7141 H 0 0 0 0 0 0 0.6575 2.8099 2.2684 H 0 0 0 0 0 0 -2.2330 1.6414 0.3247 H 0 0 0 0 0 0 0.6012 3.7983 0.3102 H 0 0 0 0 0 0 5.1238 7.0307 0.1999 H 0 0 0 0 0 0 4.8289 5.3268 0.3119 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC00117424 > -25.4291 > 0.000119342 > 1 > ZINC00117424-113 $$$$ ZINC00118947 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.3336 8.6398 0.8566 C 0 0 0 0 0 0 1.2844 7.5332 0.5128 C 0 0 0 0 0 0 0.9725 6.2371 0.1627 C 0 0 0 0 0 0 2.4150 5.3030 -0.1822 S 0 0 0 0 0 0 3.3733 6.7192 0.1986 C 0 0 0 0 0 0 2.6613 7.7856 0.5409 N 0 0 0 0 0 0 4.7481 6.7093 0.1480 N 0 0 0 0 0 0 -0.3350 5.5653 0.0062 C 0 0 0 0 0 0 -1.3588 6.2248 -0.1649 O 0 0 0 0 0 0 -0.3335 4.2292 0.1258 N 0 0 0 0 0 0 -1.4324 3.4373 0.0341 N 0 0 0 0 0 0 -1.3190 2.1664 0.2218 C 0 0 0 0 0 0 -0.0995 1.4611 0.6619 C 0 0 0 0 0 0 0.3119 0.3021 -0.0295 C 0 0 0 0 0 0 1.4727 -0.3896 0.3683 C 0 0 0 0 0 0 2.2244 0.0651 1.4673 C 0 0 0 0 0 0 1.8124 1.2110 2.1751 C 0 0 0 0 0 0 0.6520 1.9027 1.7761 C 0 0 0 0 0 0 3.3452 -0.6138 1.8393 O 0 0 0 0 0 0 -0.3413 8.3433 1.6595 H 0 0 0 0 0 0 0.8583 9.5385 1.1815 H 0 0 0 0 0 0 -0.2799 8.9085 -0.0036 H 0 0 0 0 0 0 5.2107 5.9899 -0.3852 H 0 0 0 0 0 0 5.2110 7.6052 0.1740 H 0 0 0 0 0 0 0.5407 3.7518 0.2822 H 0 0 0 0 0 0 -2.1983 1.5502 0.0300 H 0 0 0 0 0 0 -0.2544 -0.0582 -0.8766 H 0 0 0 0 0 0 1.7871 -1.2722 -0.1704 H 0 0 0 0 0 0 2.3733 1.5650 3.0278 H 0 0 0 0 0 0 0.3331 2.7690 2.3390 H 0 0 0 0 0 0 3.7799 -0.2609 2.6004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00118947 > -12.6573 > 6.13585e-05 > 1 > ZINC00118947-114 $$$$ ZINC00118952 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -9.1927 2.7529 0.4746 C 0 0 0 0 0 0 -8.6477 1.3845 0.1964 C 0 0 0 0 0 0 -7.3476 1.0462 -0.1114 C 0 0 0 0 0 0 -7.1827 -0.6755 -0.3898 S 0 0 0 0 0 0 -8.8904 -0.8534 -0.0394 C 0 0 0 0 0 0 -9.5116 0.2840 0.2466 N 0 0 0 0 0 0 -9.5197 -2.0767 -0.0595 N 0 0 0 0 0 0 -6.1447 1.8869 -0.2816 C 0 0 0 0 0 0 -6.2549 3.0783 -0.5678 O 0 0 0 0 0 0 -4.9625 1.2946 -0.0491 N 0 0 0 0 0 0 -3.7642 1.9185 -0.1478 N 0 0 0 0 0 0 -2.7135 1.2232 0.1055 C 0 0 0 0 0 0 -1.3598 1.7954 0.0298 C 0 0 0 0 0 0 -0.2466 0.9766 0.3201 C 0 0 0 0 0 0 1.0599 1.4992 0.2550 C 0 0 0 0 0 0 1.2652 2.8447 -0.1009 C 0 0 0 0 0 0 0.1624 3.6704 -0.3924 C 0 0 0 0 0 0 -1.1441 3.1474 -0.3272 C 0 0 0 0 0 0 2.5342 3.3367 -0.1600 O 0 0 0 0 0 0 -9.1364 3.3832 -0.4131 H 0 0 0 0 0 0 -10.2362 2.7170 0.7885 H 0 0 0 0 0 0 -8.6276 3.2485 1.2640 H 0 0 0 0 0 0 -9.0833 -2.8474 -0.5403 H 0 0 0 0 0 0 -10.5283 -2.0754 -0.0458 H 0 0 0 0 0 0 -4.9443 0.3217 0.2120 H 0 0 0 0 0 0 -2.8048 0.1729 0.3877 H 0 0 0 0 0 0 -0.3840 -0.0589 0.5954 H 0 0 0 0 0 0 1.9073 0.8673 0.4784 H 0 0 0 0 0 0 0.3024 4.7055 -0.6672 H 0 0 0 0 0 0 -1.9813 3.7931 -0.5536 H 0 0 0 0 0 0 2.5799 4.2480 -0.4053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00118952 > -17.216 > 7.93642e-05 > 1 > ZINC00118952-115 $$$$ ZINC00118976 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.6345 6.9742 -0.6800 C 0 0 0 0 0 0 -6.0918 5.6165 -0.3499 C 0 0 0 0 0 0 -4.7913 5.2866 -0.0346 C 0 0 0 0 0 0 -4.6304 3.5751 0.3072 S 0 0 0 0 0 0 -6.3402 3.3898 -0.0268 C 0 0 0 0 0 0 -6.9592 4.5174 -0.3536 N 0 0 0 0 0 0 -6.9730 2.1702 0.0433 N 0 0 0 0 0 0 -3.5828 6.1286 0.0903 C 0 0 0 0 0 0 -3.6836 7.3407 0.2722 O 0 0 0 0 0 0 -2.4060 5.5051 -0.0700 N 0 0 0 0 0 0 -1.1909 6.1072 -0.0070 N 0 0 0 0 0 0 -0.1247 5.4178 -0.2335 C 0 0 0 0 0 0 -0.0783 4.0167 -0.6940 C 0 0 0 0 0 0 -0.8591 3.5653 -1.7838 C 0 0 0 0 0 0 -0.7900 2.2216 -2.2007 C 0 0 0 0 0 0 0.0670 1.3212 -1.5395 C 0 0 0 0 0 0 0.8600 1.7687 -0.4647 C 0 0 0 0 0 0 0.7900 3.1117 -0.0481 C 0 0 0 0 0 0 1.6991 0.9100 0.1806 O 0 0 0 0 0 0 -6.0773 7.4325 -1.4971 H 0 0 0 0 0 0 -7.6821 6.9302 -0.9786 H 0 0 0 0 0 0 -6.5637 7.6421 0.1788 H 0 0 0 0 0 0 -6.5395 1.4264 0.5673 H 0 0 0 0 0 0 -7.9817 2.1808 0.0447 H 0 0 0 0 0 0 -2.3955 4.5105 -0.2354 H 0 0 0 0 0 0 0.8347 5.9072 -0.0611 H 0 0 0 0 0 0 -1.5043 4.2525 -2.3144 H 0 0 0 0 0 0 -1.3893 1.8832 -3.0338 H 0 0 0 0 0 0 0.1124 0.2936 -1.8702 H 0 0 0 0 0 0 1.4025 3.4416 0.7794 H 0 0 0 0 0 0 1.7006 0.0320 -0.1689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00118976 > -10.8102 > 8.76982e-05 > 1 > ZINC00118976-116 $$$$ ZINC00118983 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.0773 10.1298 -0.3035 C 0 0 0 0 0 0 -3.6216 10.3741 -0.0432 C 0 0 0 0 0 0 -2.6498 9.4362 0.2319 C 0 0 0 0 0 0 -1.0910 10.1891 0.5001 S 0 0 0 0 0 0 -1.8357 11.7448 0.1909 C 0 0 0 0 0 0 -3.1346 11.6863 -0.0758 N 0 0 0 0 0 0 -1.1204 12.9197 0.2225 N 0 0 0 0 0 0 -2.7367 7.9683 0.3755 C 0 0 0 0 0 0 -3.8067 7.4350 0.6657 O 0 0 0 0 0 0 -1.6174 7.2740 0.1155 N 0 0 0 0 0 0 -1.5221 5.9247 0.1876 N 0 0 0 0 0 0 -0.3827 5.3985 -0.0889 C 0 0 0 0 0 0 -0.1603 3.9452 -0.0440 C 0 0 0 0 0 0 -1.1938 3.0448 0.3058 C 0 0 0 0 0 0 -0.9489 1.6578 0.3398 C 0 0 0 0 0 0 0.3290 1.1580 0.0250 C 0 0 0 0 0 0 1.3627 2.0488 -0.3242 C 0 0 0 0 0 0 1.1180 3.4348 -0.3582 C 0 0 0 0 0 0 2.6056 1.5801 -0.6315 O 0 0 0 0 0 0 -5.5718 9.7359 0.5846 H 0 0 0 0 0 0 -5.5961 11.0442 -0.5922 H 0 0 0 0 0 0 -5.2173 9.4041 -1.1047 H 0 0 0 0 0 0 -0.2267 12.9403 0.6876 H 0 0 0 0 0 0 -1.6476 13.7796 0.2337 H 0 0 0 0 0 0 -0.7813 7.7712 -0.1469 H 0 0 0 0 0 0 0.4613 6.0315 -0.3687 H 0 0 0 0 0 0 -2.1811 3.4131 0.5502 H 0 0 0 0 0 0 -1.7447 0.9782 0.6081 H 0 0 0 0 0 0 0.5024 0.0922 0.0551 H 0 0 0 0 0 0 1.9227 4.1031 -0.6283 H 0 0 0 0 0 0 2.6822 0.6394 -0.5856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00118983 > -15.4619 > 5.13945e-05 > 1 > ZINC00118983-117 $$$$ ZINC00120215 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.2431 -8.9641 4.2470 C 0 0 0 0 0 0 1.3089 -9.2802 5.2504 C 0 0 0 0 0 0 0.2027 -8.4375 5.4646 C 0 0 0 0 0 0 0.0291 -7.2817 4.6792 C 0 0 0 0 0 0 0.9603 -6.9524 3.6677 C 0 0 0 0 0 0 2.0725 -7.8085 3.4594 C 0 0 0 0 0 0 0.7260 -5.8056 2.9391 O 0 0 0 0 0 0 1.6378 -5.4607 1.9044 C 0 0 0 0 0 0 1.1322 -4.1869 1.3057 C 0 0 0 0 0 0 1.4947 -2.9586 1.7659 N 0 0 0 0 0 0 0.7890 -2.1522 0.9698 C 0 0 0 0 0 0 0.0561 -2.8313 0.0461 O 0 0 0 0 0 0 0.2960 -4.1933 0.2744 N 0 0 0 0 0 0 0.7116 -0.6507 0.9494 C 0 0 0 0 0 0 1.3901 0.0541 1.7000 O 0 0 0 0 0 0 -0.1497 -0.1400 0.0553 N 0 0 0 0 0 0 -0.3406 1.2407 -0.0671 N 0 0 0 0 0 0 -1.3403 -6.2693 4.9669 Cl 0 0 0 0 0 0 3.0939 -9.6096 4.0810 H 0 0 0 0 0 0 1.4393 -10.1662 5.8552 H 0 0 0 0 0 0 -0.5180 -8.6744 6.2333 H 0 0 0 0 0 0 2.8133 -7.6041 2.7022 H 0 0 0 0 0 0 1.6789 -6.2368 1.1386 H 0 0 0 0 0 0 2.6417 -5.3010 2.3005 H 0 0 0 0 0 0 -0.6880 -0.7740 -0.5216 H 0 0 0 0 0 0 -0.0949 1.6731 0.8250 H 0 0 0 0 0 0 0.3051 1.6087 -0.7639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00120215 > 56.6511 > 9.99975e-05 > 1 > ZINC00120215-118 $$$$ ZINC00120746 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -3.4293 4.6967 0.1688 C 0 0 0 0 0 0 -1.9742 4.5559 0.4703 C 0 0 0 0 0 0 -1.1282 3.4823 0.3937 C 0 0 0 0 0 0 0.1135 3.9911 0.8290 C 0 0 0 0 0 0 0.0892 5.2742 1.1379 N 0 0 0 0 0 0 -1.2006 5.6093 0.9194 N 0 0 0 0 0 0 -1.5320 6.5507 1.0849 H 0 0 0 0 0 0 1.2778 3.2735 0.9019 O 0 0 0 0 0 0 1.2582 2.0199 0.3212 C 0 0 0 0 0 0 0.1201 1.4333 -0.1481 C 0 0 0 0 0 0 -1.2797 2.0358 0.0059 C 0 0 2 0 0 0 -2.1893 1.8527 -1.1939 C 0 0 0 0 0 0 -1.9927 2.2949 -2.5147 C 0 0 0 0 0 0 -2.9962 2.0038 -3.4666 C 0 0 0 0 0 0 -4.1618 1.2887 -3.0936 C 0 0 0 0 0 0 -4.3464 0.8528 -1.7619 C 0 0 0 0 0 0 -3.3351 1.1551 -0.8355 C 0 0 0 0 0 0 -3.2726 0.8470 0.5227 N 0 0 0 0 0 0 -2.1368 1.3049 1.0608 C 0 0 0 0 0 0 -1.8017 1.1457 2.2310 O 0 0 0 0 0 0 0.1538 0.1431 -0.7575 C 0 0 0 0 0 0 0.2107 -0.9085 -1.2411 N 0 0 0 0 0 0 2.5279 1.4675 0.2606 N 0 0 0 0 0 0 -3.6216 4.5232 -0.8904 H 0 0 0 0 0 0 -4.0119 3.9721 0.7378 H 0 0 0 0 0 0 -3.7963 5.6921 0.4191 H 0 0 0 0 0 0 -1.1031 2.8431 -2.7913 H 0 0 0 0 0 0 -2.8720 2.3283 -4.4902 H 0 0 0 0 0 0 -4.9163 1.0724 -3.8362 H 0 0 0 0 0 0 -5.2329 0.3059 -1.4747 H 0 0 0 0 0 0 -3.9745 0.3225 1.0200 H 0 0 0 0 0 0 2.7100 0.5180 -0.0383 H 0 0 0 0 0 0 3.3096 1.9430 0.6923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 21 22 3 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00120746 > 11_R_19_3_10_12 > 37.8504 > 0.000103146 > 1 > 11_R_19_3_10_12 > 11_R_19_3_10_12 > ZINC00120746-119 $$$$ ZINC00120750 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.5858 4.0759 -3.1926 C 0 0 0 0 0 0 -2.8737 4.0799 -2.4379 C 0 0 0 0 0 0 -3.1425 4.0997 -1.0957 C 0 0 0 0 0 0 -4.5516 4.1092 -1.0272 C 0 0 0 0 0 0 -5.1464 4.0758 -2.2051 N 0 0 0 0 0 0 -4.1052 4.0642 -3.0649 N 0 0 0 0 0 0 -4.2529 4.0501 -4.0656 H 0 0 0 0 0 0 -5.2848 4.1093 0.1297 O 0 0 0 0 0 0 -4.5801 3.8887 1.2975 C 0 0 0 0 0 0 -3.2182 3.8447 1.3496 C 0 0 0 0 0 0 -2.3058 4.1391 0.1549 C 0 0 1 0 0 0 -1.0783 3.2539 0.0555 C 0 0 0 0 0 0 -1.0184 1.8538 -0.0663 C 0 0 0 0 0 0 0.2571 1.2502 -0.1472 C 0 0 0 0 0 0 1.4345 2.0383 -0.1070 C 0 0 0 0 0 0 1.3585 3.4445 0.0133 C 0 0 0 0 0 0 0.0796 4.0195 0.0914 C 0 0 0 0 0 0 -0.2691 5.3642 0.2100 N 0 0 0 0 0 0 -1.5982 5.5065 0.2606 C 0 0 0 0 0 0 -2.1836 6.5766 0.3993 O 0 0 0 0 0 0 -2.5357 3.5950 2.5780 C 0 0 0 0 0 0 -2.0088 3.3973 3.5911 N 0 0 0 0 0 0 -5.4297 3.6977 2.3758 N 0 0 0 0 0 0 -0.9667 4.9245 -2.9012 H 0 0 0 0 0 0 -1.0227 3.1649 -2.9882 H 0 0 0 0 0 0 -1.7511 4.1356 -4.2683 H 0 0 0 0 0 0 -1.9205 1.2592 -0.1001 H 0 0 0 0 0 0 0.3351 0.1760 -0.2386 H 0 0 0 0 0 0 2.4008 1.5585 -0.1666 H 0 0 0 0 0 0 2.2540 4.0481 0.0460 H 0 0 0 0 0 0 0.3937 6.1197 0.2803 H 0 0 0 0 0 0 -5.1090 3.6206 3.3326 H 0 0 0 0 0 0 -6.4284 3.8123 2.2618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 21 22 3 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00120750 > 11_S_19_3_10_12 > 37.8504 > 0.000140967 > 1 > 11_S_19_3_10_12 > 11_S_19_3_10_12 > ZINC00120750-120 $$$$ ZINC00124816 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.0393 -2.7171 0.8046 C 0 0 0 0 0 0 2.4113 -1.5069 1.1549 C 0 0 0 0 0 0 1.0715 -1.2771 0.7866 C 0 0 0 0 0 0 0.3535 -2.2487 0.0501 C 0 0 0 0 0 0 0.9856 -3.4665 -0.2802 C 0 0 0 0 0 0 2.3247 -3.6988 0.0917 C 0 0 0 0 0 0 -1.0478 -2.0325 -0.3621 C 0 0 0 0 0 0 -1.5172 -0.9729 -0.9289 N 0 0 0 0 0 0 -0.6697 0.0226 -1.2922 N 0 0 0 0 0 0 -1.0451 1.2040 -1.8055 C 0 0 0 0 0 0 -2.2149 1.5010 -2.0385 O 0 0 0 0 0 0 0.0633 2.2087 -2.1213 C 0 0 0 0 0 0 1.5806 1.9863 -1.1314 S 0 0 0 0 0 0 2.5969 3.3140 -1.7900 C 0 0 0 0 0 0 3.9668 3.4445 -1.1899 C 0 0 0 0 0 0 4.3827 2.6959 -0.3053 O 0 0 0 0 0 0 4.7218 4.4457 -1.6913 N 0 0 0 0 0 0 5.6444 4.5607 -1.3102 H 0 0 0 0 0 0 4.3464 5.3067 -2.6602 C 0 0 0 0 0 0 5.0789 6.1952 -3.0730 O 0 0 0 0 0 0 3.0957 5.1107 -3.1417 N 0 0 0 0 0 0 2.7585 5.7271 -3.8692 H 0 0 0 0 0 0 2.2149 4.1288 -2.7231 N 0 0 0 0 0 0 4.0671 -2.8944 1.0888 H 0 0 0 0 0 0 2.9559 -0.7562 1.7104 H 0 0 0 0 0 0 0.5953 -0.3519 1.0806 H 0 0 0 0 0 0 0.4490 -4.2256 -0.8319 H 0 0 0 0 0 0 2.8048 -4.6305 -0.1716 H 0 0 0 0 0 0 -1.7427 -2.8529 -0.1793 H 0 0 0 0 0 0 0.3107 -0.1531 -1.1215 H 0 0 0 0 0 0 0.3031 2.1264 -3.1816 H 0 0 0 0 0 0 -0.3275 3.2134 -1.9563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC00124816 > 6.91589 > 8.78971e-05 > 1 > ZINC00124816-121 $$$$ ZINC00125423 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.9995 1.9086 -0.9980 C 0 0 0 0 0 0 -5.5439 2.0790 -0.7343 C 0 0 0 0 0 0 -4.6729 1.0582 -0.8129 N 0 0 0 0 0 0 -4.8850 0.1008 -1.0508 H 0 0 0 0 0 0 -3.4312 1.5798 -0.5088 C 0 0 0 0 0 0 -3.6170 2.9008 -0.2542 C 0 0 0 0 0 0 -4.9619 3.2332 -0.4032 N 0 0 0 0 0 0 -2.4662 3.7835 0.1068 C 0 0 2 0 0 0 -2.3491 4.5311 -0.6781 H 0 0 0 0 0 0 -1.1824 2.9381 0.0977 C 0 0 0 0 0 0 -1.1508 1.6004 -0.1910 C 0 0 0 0 0 0 -2.2878 0.8703 -0.4927 O 0 0 0 0 0 0 -0.0133 0.8126 -0.2181 N 0 0 0 0 0 0 0.0144 3.6545 0.3877 C 0 0 0 0 0 0 1.0174 4.1969 0.5936 N 0 0 0 0 0 0 -2.6771 4.5098 1.4313 C 0 0 0 0 0 0 -2.9104 3.7785 2.6173 C 0 0 0 0 0 0 -3.0909 4.4476 3.8433 C 0 0 0 0 0 0 -3.0369 5.8545 3.8913 C 0 0 0 0 0 0 -2.8044 6.5884 2.7136 C 0 0 0 0 0 0 -2.6258 5.9198 1.4870 C 0 0 0 0 0 0 -3.2095 6.5135 5.0720 O 0 0 0 0 0 0 -7.1595 1.5718 -2.0220 H 0 0 0 0 0 0 -7.4239 1.1781 -0.3096 H 0 0 0 0 0 0 -7.5184 2.8576 -0.8596 H 0 0 0 0 0 0 -0.0660 -0.1725 -0.4389 H 0 0 0 0 0 0 0.9138 1.1669 -0.0187 H 0 0 0 0 0 0 -2.9615 2.6995 2.5859 H 0 0 0 0 0 0 -3.2727 3.8709 4.7378 H 0 0 0 0 0 0 -2.7650 7.6673 2.7510 H 0 0 0 0 0 0 -2.4517 6.4989 0.5920 H 0 0 0 0 0 0 -3.3790 5.9399 5.8023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 3 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00125423 > 8_S_6_10_16_9 > 26.5945 > 0.000248327 > 1 > 8_S_6_10_16_9 > 8_S_6_10_16_9 > ZINC00125423-122 $$$$ ZINC00125431 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.9989 1.9025 0.9484 C 0 0 0 0 0 0 -5.5371 2.0694 0.7189 C 0 0 0 0 0 0 -4.6742 1.0414 0.7918 N 0 0 0 0 0 0 -4.8970 0.0801 1.0029 H 0 0 0 0 0 0 -3.4232 1.5616 0.5257 C 0 0 0 0 0 0 -3.5957 2.8893 0.2981 C 0 0 0 0 0 0 -4.9413 3.2271 0.4269 N 0 0 0 0 0 0 -2.4322 3.7726 -0.0182 C 0 0 1 0 0 0 -2.3269 4.5010 0.7861 H 0 0 0 0 0 0 -1.1540 2.9188 -0.0023 C 0 0 0 0 0 0 -1.1366 1.5746 0.2558 C 0 0 0 0 0 0 -2.2841 0.8452 0.5168 O 0 0 0 0 0 0 -0.0048 0.7789 0.2882 N 0 0 0 0 0 0 0.0529 3.6338 -0.2506 C 0 0 0 0 0 0 1.0633 4.1742 -0.4230 N 0 0 0 0 0 0 -2.6110 4.5307 -1.3296 C 0 0 0 0 0 0 -2.8239 3.8286 -2.5369 C 0 0 0 0 0 0 -2.9747 4.5271 -3.7505 C 0 0 0 0 0 0 -2.9111 5.9343 -3.7645 C 0 0 0 0 0 0 -2.6988 6.6392 -2.5656 C 0 0 0 0 0 0 -2.5500 5.9412 -1.3514 C 0 0 0 0 0 0 -3.0550 6.6216 -4.9330 O 0 0 0 0 0 0 -7.4132 1.1909 0.2345 H 0 0 0 0 0 0 -7.1823 1.5432 1.9608 H 0 0 0 0 0 0 -7.5091 2.8578 0.8213 H 0 0 0 0 0 0 -0.0681 -0.2107 0.4849 H 0 0 0 0 0 0 0.9284 1.1316 0.1164 H 0 0 0 0 0 0 -2.8822 2.7496 -2.5317 H 0 0 0 0 0 0 -3.1413 3.9724 -4.6617 H 0 0 0 0 0 0 -2.6520 7.7184 -2.5770 H 0 0 0 0 0 0 -2.3911 6.4984 -0.4397 H 0 0 0 0 0 0 -3.2127 6.0662 -5.6797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 3 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00125431 > 8_R_6_10_16_9 > 26.5945 > 0.000189217 > 1 > 8_R_6_10_16_9 > 8_R_6_10_16_9 > ZINC00125431-123 $$$$ ZINC00126778 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.5629 3.0315 -0.9559 C 0 0 0 0 0 0 1.3160 1.6352 -0.4534 C 0 0 0 0 0 0 2.2386 0.6080 -0.0779 C 0 0 0 0 0 0 1.4379 -0.4611 0.2534 C 0 0 0 0 0 0 0.1216 -0.0508 0.0748 N 0 0 0 0 0 0 0.0617 1.2368 -0.3300 N 0 0 0 0 0 0 -1.0876 -0.7653 0.2670 C 0 0 0 0 0 0 -1.2453 -2.0691 -0.2500 C 0 0 0 0 0 0 -2.4558 -2.7665 -0.0626 C 0 0 0 0 0 0 -3.5313 -2.1712 0.6379 C 0 0 0 0 0 0 -3.3702 -0.8599 1.1435 C 0 0 0 0 0 0 -2.1606 -0.1613 0.9565 C 0 0 0 0 0 0 -4.8002 -2.9033 0.8335 N 0 3 0 0 0 0 -5.7044 -2.3427 1.4445 O 0 0 0 0 0 0 -4.8887 -4.0394 0.3786 O 0 5 0 0 0 0 1.7169 -1.7416 0.7243 N 0 0 0 0 0 0 3.7249 0.7059 -0.0659 C 0 0 0 0 0 0 4.7624 -0.5456 -0.3971 S 0 0 0 0 0 0 4.2234 1.9135 0.2492 N 0 0 0 0 0 0 1.7648 3.7163 -0.1329 H 0 0 0 0 0 0 2.4083 3.0622 -1.6433 H 0 0 0 0 0 0 0.6969 3.4169 -1.4959 H 0 0 0 0 0 0 -0.4412 -2.5312 -0.8050 H 0 0 0 0 0 0 -2.5605 -3.7633 -0.4667 H 0 0 0 0 0 0 -4.1800 -0.3817 1.6756 H 0 0 0 0 0 0 -2.0520 0.8431 1.3405 H 0 0 0 0 0 0 1.0054 -2.4100 0.9790 H 0 0 0 0 0 0 2.6665 -2.0855 0.7927 H 0 0 0 0 0 0 3.6022 2.6583 0.5159 H 0 0 0 0 0 0 5.2268 2.0130 0.2777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC00126778 > 19.9626 > 3.15074e-05 > 1 > ZINC00126778-124 $$$$ ZINC00128431 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.1894 0.9268 3.9692 C 0 0 0 0 0 0 0.4014 2.1125 3.1931 C 0 0 0 0 0 0 0.6058 3.3493 4.0792 C 0 0 0 0 0 0 1.6810 1.7250 2.4911 C 0 0 0 0 0 0 1.9863 1.7302 1.0916 C 0 0 0 0 0 0 3.2596 1.2649 1.0734 C 0 0 0 0 0 0 3.6956 1.0246 2.3438 N 0 0 0 0 0 0 4.6049 0.6776 2.6161 H 0 0 0 0 0 0 2.7185 1.3163 3.2290 N 0 0 0 0 0 0 3.9772 1.0981 -0.0642 O 0 0 0 0 0 0 3.4468 1.5645 -1.2488 C 0 0 0 0 0 0 2.1875 2.0714 -1.3308 C 0 0 0 0 0 0 1.2125 2.0844 -0.1538 C 0 0 2 0 0 0 0.4259 3.3725 -0.0126 C 0 0 0 0 0 0 0.9117 4.6730 0.2139 C 0 0 0 0 0 0 -0.0275 5.7231 0.3161 C 0 0 0 0 0 0 -1.4150 5.4656 0.1923 C 0 0 0 0 0 0 -1.8910 4.1535 -0.0316 C 0 0 0 0 0 0 -0.9365 3.1276 -0.1276 C 0 0 0 0 0 0 -1.1362 1.7610 -0.3196 N 0 0 0 0 0 0 0.0315 1.1085 -0.3406 C 0 0 0 0 0 0 0.1584 -0.0997 -0.5149 O 0 0 0 0 0 0 0.4022 6.9864 0.5371 F 0 0 0 0 0 0 1.6579 2.5569 -2.5638 C 0 0 0 0 0 0 1.2484 2.9454 -3.5755 N 0 0 0 0 0 0 4.3515 1.4700 -2.2928 N 0 0 0 0 0 0 0.4906 0.5908 4.7529 H 0 0 0 0 0 0 -1.1361 1.1918 4.4391 H 0 0 0 0 0 0 -0.3704 0.0806 3.3055 H 0 0 0 0 0 0 -0.3412 2.3858 2.4477 H 0 0 0 0 0 0 0.9706 4.1920 3.4914 H 0 0 0 0 0 0 -0.3255 3.6538 4.5561 H 0 0 0 0 0 0 1.3364 3.1537 4.8651 H 0 0 0 0 0 0 1.9696 4.8669 0.3147 H 0 0 0 0 0 0 -2.1132 6.2855 0.2735 H 0 0 0 0 0 0 -2.9492 3.9550 -0.1211 H 0 0 0 0 0 0 -2.0388 1.3276 -0.4374 H 0 0 0 0 0 0 4.1146 1.6858 -3.2533 H 0 0 0 0 0 0 5.2450 1.0146 -2.1631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 24 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 34 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 24 25 3 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC00128431 > 13_R_21_5_12_14 > 19.2583 > 0.000126625 > 1 > 13_R_21_5_12_14 > 13_R_21_5_12_14 > ZINC00128431-125 $$$$ ZINC00128431 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.2023 0.9689 4.0500 C 0 0 0 0 0 0 0.3742 2.1121 3.2028 C 0 0 0 0 0 0 0.6274 3.3668 4.0494 C 0 0 0 0 0 0 1.6007 1.6914 2.4523 C 0 0 0 0 0 0 1.9120 1.6863 1.1178 C 0 0 0 0 0 0 3.2170 1.1488 1.0735 C 0 0 0 0 0 0 3.7239 0.8639 2.2576 N 0 0 0 0 0 0 2.8064 1.0805 4.0956 H 0 0 0 0 0 0 2.7205 1.1991 3.0951 N 0 0 0 0 0 0 3.9568 0.9611 -0.0634 O 0 0 0 0 0 0 3.4450 1.5089 -1.2231 C 0 0 0 0 0 0 2.2054 2.0703 -1.2979 C 0 0 0 0 0 0 1.1924 2.0723 -0.1485 C 0 0 2 0 0 0 0.4120 3.3644 -0.0032 C 0 0 0 0 0 0 0.9021 4.6555 0.2643 C 0 0 0 0 0 0 -0.0310 5.7113 0.3646 C 0 0 0 0 0 0 -1.4165 5.4688 0.1969 C 0 0 0 0 0 0 -1.8968 4.1662 -0.0693 C 0 0 0 0 0 0 -0.9485 3.1342 -0.1607 C 0 0 0 0 0 0 -1.1536 1.7747 -0.3910 N 0 0 0 0 0 0 0.0089 1.1124 -0.3942 C 0 0 0 0 0 0 0.1282 -0.0933 -0.5891 O 0 0 0 0 0 0 0.4025 6.9650 0.6283 F 0 0 0 0 0 0 1.7262 2.6371 -2.5169 C 0 0 0 0 0 0 1.3481 3.0852 -3.5163 N 0 0 0 0 0 0 4.3545 1.4324 -2.2660 N 0 0 0 0 0 0 0.4945 0.6468 4.8239 H 0 0 0 0 0 0 -1.1274 1.2704 4.5421 H 0 0 0 0 0 0 -0.4295 0.1021 3.4276 H 0 0 0 0 0 0 -0.3956 2.3727 2.4783 H 0 0 0 0 0 0 0.9707 4.1929 3.4253 H 0 0 0 0 0 0 -0.2824 3.6938 4.5533 H 0 0 0 0 0 0 1.3862 3.1915 4.8123 H 0 0 0 0 0 0 1.9587 4.8377 0.3972 H 0 0 0 0 0 0 -2.1099 6.2930 0.2763 H 0 0 0 0 0 0 -2.9536 3.9793 -0.1940 H 0 0 0 0 0 0 -2.0552 1.3524 -0.5487 H 0 0 0 0 0 0 4.1401 1.6988 -3.2185 H 0 0 0 0 0 0 5.2343 0.9488 -2.1394 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 2 0 0 0 4 9 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 24 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 34 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 24 25 3 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC00128431 > 13_R_21_5_12_14 > 29.084 > 7.52592e-05 > 1 > 13_R_21_5_12_14 > 13_R_21_5_12_14 > ZINC00128431-126 $$$$ ZINC00133818 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -1.3098 2.7714 -0.3454 C 0 0 0 0 0 0 -1.1694 1.3799 -0.3795 C 0 0 0 0 0 0 0.1022 0.7929 -0.2448 C 0 0 0 0 0 0 1.2946 1.5538 -0.0706 C 0 0 0 0 0 0 1.1091 2.9754 -0.0387 C 0 0 0 0 0 0 -0.1658 3.5604 -0.1743 C 0 0 0 0 0 0 2.1845 3.7915 0.1269 N 0 0 0 0 0 0 3.4276 3.3105 0.2643 N 0 0 0 0 0 0 3.6163 1.9697 0.2349 C 0 0 0 0 0 0 2.6163 1.1073 0.0748 N 0 0 0 0 0 0 3.0889 -0.1474 0.0826 C 0 0 0 0 0 0 4.4170 -0.0671 0.2515 N 0 0 0 0 0 0 4.7621 1.2942 0.3514 N 0 0 0 0 0 0 2.2205 -1.6757 -0.1044 S 0 0 0 0 0 0 3.5354 -2.8247 0.4296 C 0 0 0 0 0 0 3.1081 -4.2909 0.4678 C 0 0 0 0 0 0 3.6433 -5.0697 1.2544 O 0 0 0 0 0 0 2.1536 -4.6810 -0.3880 N 0 0 0 0 0 0 1.7288 -6.0080 -0.4270 N 0 0 0 0 0 0 -2.2832 3.2303 -0.4480 H 0 0 0 0 0 0 -2.0415 0.7541 -0.5092 H 0 0 0 0 0 0 0.1116 -0.2803 -0.2808 H 0 0 0 0 0 0 -0.2615 4.6364 -0.1451 H 0 0 0 0 0 0 4.3918 -2.7382 -0.2398 H 0 0 0 0 0 0 3.8775 -2.5385 1.4251 H 0 0 0 0 0 0 1.7305 -4.0079 -1.0127 H 0 0 0 0 0 0 2.5062 -6.5889 -0.1097 H 0 0 0 0 0 0 0.9765 -6.1337 0.2479 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00133818 > 36.3398 > 0.000119236 > 1 > ZINC00133818-127 $$$$ ZINC00135421 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5524 1.4231 -0.1206 C 0 0 0 0 0 0 1.1950 2.1273 -0.0354 C 0 0 0 0 0 0 0.0531 1.4615 0.2908 C 0 0 0 0 0 0 -1.2598 2.1078 0.3796 C 0 0 0 0 0 0 -2.2829 1.5149 0.7158 O 0 0 0 0 0 0 -1.2496 3.4425 0.0689 N 0 0 0 0 0 0 -0.0970 4.1435 -0.2348 N 0 0 0 0 0 0 1.0640 3.5731 -0.2958 C 0 0 0 0 0 0 2.2563 4.4417 -0.6411 C 0 0 0 0 0 0 3.4234 4.0475 -0.6459 O 0 0 0 0 0 0 1.9692 5.7222 -0.9431 N 0 0 0 0 0 0 2.9840 6.6315 -1.2458 N 0 0 0 0 0 0 -2.4629 4.1931 0.0874 C 0 0 0 0 0 0 -2.5241 5.3959 0.8284 C 0 0 0 0 0 0 -3.6965 6.1765 0.8261 C 0 0 0 0 0 0 -4.8143 5.7678 0.0743 C 0 0 0 0 0 0 -4.7580 4.5797 -0.6787 C 0 0 0 0 0 0 -3.5861 3.7984 -0.6782 C 0 0 0 0 0 0 0.0430 0.0639 0.5755 C 0 0 0 0 0 0 0.1067 -1.0730 0.7891 N 0 0 0 0 0 0 2.4899 0.3482 0.0461 H 0 0 0 0 0 0 2.9999 1.5593 -1.1064 H 0 0 0 0 0 0 3.2408 1.8191 0.6277 H 0 0 0 0 0 0 1.0104 6.0471 -0.9240 H 0 0 0 0 0 0 3.8549 6.2627 -0.8598 H 0 0 0 0 0 0 3.1053 6.6774 -2.2562 H 0 0 0 0 0 0 -1.6743 5.7218 1.4102 H 0 0 0 0 0 0 -3.7393 7.0893 1.4027 H 0 0 0 0 0 0 -5.7150 6.3652 0.0747 H 0 0 0 0 0 0 -5.6150 4.2651 -1.2568 H 0 0 0 0 0 0 -3.5585 2.8900 -1.2628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 3 0 0 0 M END > ZINC00135421 > 77.6894 > 7.95325e-05 > 1 > ZINC00135421-128 $$$$ ZINC00137968 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2959 1.0234 -0.9554 C 0 0 0 0 0 0 0.4185 1.8251 0.1956 C 0 0 0 0 0 0 0.1776 3.2109 0.1192 C 0 0 0 0 0 0 -0.2032 3.8018 -1.1040 C 0 0 0 0 0 0 -0.3013 2.9959 -2.2617 C 0 0 0 0 0 0 -0.0608 1.6103 -2.1844 C 0 0 0 0 0 0 -0.3868 5.2096 -1.1357 N 0 0 0 0 0 0 -1.3718 5.9451 -1.7170 C 0 0 0 0 0 0 -2.7081 5.4198 -2.5501 S 0 0 0 0 0 0 -1.2025 7.2718 -1.5076 N 0 0 0 0 0 0 -0.1819 7.8537 -0.8171 N 0 0 0 0 0 0 -0.2857 9.0725 -0.4055 C 0 0 0 0 0 0 -1.4634 9.9285 -0.2759 C 0 0 0 0 0 0 -1.2416 11.2404 0.0140 C 0 0 0 0 0 0 -2.3565 12.1778 0.1272 C 0 0 0 0 0 0 -2.2540 13.3746 0.3797 O 0 0 0 0 0 0 -3.6147 11.6178 -0.0759 N 0 0 0 0 0 0 -4.4117 12.2312 -0.0005 H 0 0 0 0 0 0 -3.8603 10.2842 -0.3585 C 0 0 0 0 0 0 -4.9945 9.8501 -0.5009 O 0 0 0 0 0 0 -2.7534 9.4533 -0.4619 N 0 0 0 0 0 0 -2.9664 8.4691 -0.5602 H 0 0 0 0 0 0 0.4788 -0.0401 -0.8972 H 0 0 0 0 0 0 0.6973 1.3766 1.1380 H 0 0 0 0 0 0 0.2761 3.8141 1.0097 H 0 0 0 0 0 0 -0.5605 3.4322 -3.2155 H 0 0 0 0 0 0 -0.1492 0.9996 -3.0711 H 0 0 0 0 0 0 0.2564 5.7518 -0.5785 H 0 0 0 0 0 0 -1.8604 7.9012 -1.9496 H 0 0 0 0 0 0 0.6335 9.5720 -0.0952 H 0 0 0 0 0 0 -0.2456 11.6383 0.1575 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC00137968 > -28.6705 > 9.57149e-05 > 1 > ZINC00137968-129 $$$$ ZINC00138109 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -10.1260 -2.7662 -1.0589 C 0 0 0 0 0 0 -9.9151 -4.1577 -1.0274 C 0 0 0 0 0 0 -8.8032 -4.6862 -0.3428 C 0 0 0 0 0 0 -7.8871 -3.8292 0.3059 C 0 0 0 0 0 0 -8.1171 -2.4321 0.2858 C 0 0 0 0 0 0 -9.2301 -1.9042 -0.3985 C 0 0 0 0 0 0 -6.7105 -4.4135 1.0355 C 0 0 0 0 0 0 -6.8189 -5.4941 1.6122 O 0 0 0 0 0 0 -5.5911 -3.6836 0.9142 N 0 0 0 0 0 0 -4.3708 -3.9122 1.4241 C 0 0 0 0 0 0 -4.0551 -4.8542 2.1459 O 0 0 0 0 0 0 -3.3130 -2.8774 1.0621 C 0 0 0 0 0 0 -3.1791 -2.5921 -0.7302 S 0 0 0 0 0 0 -1.8436 -1.4486 -0.7153 C 0 0 0 0 0 0 -1.0864 -1.2291 -1.7905 N 0 0 0 0 0 0 -1.1688 -1.6748 -2.6921 H 0 0 0 0 0 0 -0.1501 -0.2988 -1.5004 N 0 0 0 0 0 0 -0.4343 -0.0231 -0.2358 C 0 0 0 0 0 0 -1.4737 -0.7000 0.3189 N 0 0 0 0 0 0 0.2825 0.9079 0.5004 N 0 0 0 0 0 0 -10.9822 -2.3619 -1.5797 H 0 0 0 0 0 0 -10.6089 -4.8218 -1.5229 H 0 0 0 0 0 0 -8.6503 -5.7568 -0.3136 H 0 0 0 0 0 0 -7.4581 -1.7541 0.8087 H 0 0 0 0 0 0 -9.4044 -0.8376 -0.4091 H 0 0 0 0 0 0 -5.6823 -2.8678 0.3379 H 0 0 0 0 0 0 -2.3448 -3.2101 1.4398 H 0 0 0 0 0 0 -3.5455 -1.9415 1.5711 H 0 0 0 0 0 0 1.1549 1.2383 0.1195 H 0 0 0 0 0 0 0.1526 0.9237 1.4993 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00138109 > -67.596 > 0.000169924 > 1 > ZINC00138109-130 $$$$ ZINC00138319 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2807 -2.1644 -0.0495 C 0 0 0 0 0 0 -0.0495 -2.8332 0.0973 C 0 0 0 0 0 0 1.1533 -2.1006 0.1428 C 0 0 0 0 0 0 1.1331 -0.6944 0.0418 C 0 0 0 0 0 0 -0.1034 -0.0288 -0.1058 C 0 0 0 0 0 0 -1.3090 -0.7598 -0.1514 C 0 0 0 0 0 0 -0.0830 1.4628 -0.2107 C 0 0 0 0 0 0 -1.1092 2.1278 -0.3394 O 0 0 0 0 0 0 1.1340 2.0181 -0.1529 N 0 0 0 0 0 0 1.1687 3.0261 -0.2211 H 0 0 0 0 0 0 2.3488 1.3234 -0.0060 C 0 0 0 0 0 0 2.3405 0.0194 0.0893 N 0 0 0 0 0 0 3.6065 2.0643 0.0460 C 0 0 0 0 0 0 4.8812 1.6045 0.1657 C 0 0 0 0 0 0 5.8207 2.6202 0.1920 N 0 0 0 0 0 0 5.1839 3.9152 0.0449 C 0 0 0 0 0 0 3.7213 3.5307 -0.0361 C 0 0 0 0 0 0 2.8117 4.3559 -0.1516 O 0 0 0 0 0 0 7.2612 2.4674 0.0136 C 0 0 0 0 0 0 7.9608 2.0221 1.3107 C 0 0 0 0 0 0 7.9208 0.6106 1.4444 O 0 0 0 0 0 0 5.2578 0.2806 0.2627 N 0 0 0 0 0 0 -2.2025 -2.7270 -0.0845 H 0 0 0 0 0 0 -0.0267 -3.9104 0.1748 H 0 0 0 0 0 0 2.0928 -2.6220 0.2546 H 0 0 0 0 0 0 -2.2513 -0.2420 -0.2648 H 0 0 0 0 0 0 5.4989 4.4215 -0.8676 H 0 0 0 0 0 0 5.3696 4.5547 0.9078 H 0 0 0 0 0 0 7.4714 1.7748 -0.8035 H 0 0 0 0 0 0 7.6741 3.4288 -0.2952 H 0 0 0 0 0 0 9.0093 2.3213 1.2788 H 0 0 0 0 0 0 7.5176 2.5048 2.1831 H 0 0 0 0 0 0 8.3332 0.3744 2.2630 H 0 0 0 0 0 0 4.5650 -0.4501 0.3821 H 0 0 0 0 0 0 6.1939 0.0626 0.6073 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00138319 > 46.0922 > 8.59802e-05 > 1 > ZINC00138319-131 $$$$ ZINC00139167 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.3263 -2.2219 0.4758 C 0 0 0 0 0 0 -2.2970 -1.2114 0.0849 N 0 0 0 0 0 0 -3.6465 -1.2907 0.0352 C 0 0 0 0 0 0 -4.2118 -0.1640 -0.4112 N 0 0 0 0 0 0 -3.1809 0.7144 -0.6453 N 0 0 0 0 0 0 -2.0697 0.0488 -0.3335 C 0 0 0 0 0 0 -0.4397 0.7166 -0.4439 S 0 0 0 0 0 0 -0.8495 2.3884 -1.0589 C 0 0 0 0 0 0 0.3538 3.3037 -1.2883 C 0 0 0 0 0 0 0.1899 4.4233 -1.7697 O 0 0 0 0 0 0 1.5659 2.8453 -0.9467 N 0 0 0 0 0 0 2.7031 3.6336 -1.1151 N 0 0 0 0 0 0 -4.4412 -2.4594 0.4065 C 0 0 0 0 0 0 -5.4470 -2.9281 -0.4659 C 0 0 0 0 0 0 -6.2169 -4.0572 -0.1231 C 0 0 0 0 0 0 -5.9872 -4.7217 1.0970 C 0 0 0 0 0 0 -4.9911 -4.2546 1.9761 C 0 0 0 0 0 0 -4.2215 -3.1253 1.6328 C 0 0 0 0 0 0 -1.0676 -2.0940 1.5268 H 0 0 0 0 0 0 -1.7338 -3.2211 0.3219 H 0 0 0 0 0 0 -0.4230 -2.1312 -0.1277 H 0 0 0 0 0 0 -1.3930 2.3012 -2.0003 H 0 0 0 0 0 0 -1.5167 2.8793 -0.3496 H 0 0 0 0 0 0 1.6560 1.9202 -0.5470 H 0 0 0 0 0 0 3.0867 3.4659 -2.0435 H 0 0 0 0 0 0 2.4051 4.6099 -1.0926 H 0 0 0 0 0 0 -5.6284 -2.4151 -1.4001 H 0 0 0 0 0 0 -6.9860 -4.4100 -0.7953 H 0 0 0 0 0 0 -6.5801 -5.5859 1.3611 H 0 0 0 0 0 0 -4.8216 -4.7597 2.9163 H 0 0 0 0 0 0 -3.4679 -2.7651 2.3176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00139167 > 0.682337 > 0.000107943 > 1 > ZINC00139167-132 $$$$ ZINC00140655 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.7342 -2.9150 0.5264 C 0 0 0 0 0 0 -2.2824 -3.1066 0.2063 C 0 0 0 0 0 0 -1.3573 -2.1349 -0.1091 C 0 0 0 0 0 0 0.2153 -2.8315 -0.4416 S 0 0 0 0 0 0 -0.4592 -4.4126 -0.1010 C 0 0 0 0 0 0 -1.7470 -4.4000 0.2197 N 0 0 0 0 0 0 0.2963 -5.5608 -0.1608 N 0 0 0 0 0 0 -1.5024 -0.6717 -0.2490 C 0 0 0 0 0 0 -2.6006 -0.1728 -0.4898 O 0 0 0 0 0 0 -0.4002 0.0658 -0.0412 N 0 0 0 0 0 0 -0.3704 1.4172 -0.1180 N 0 0 0 0 0 0 0.7510 2.0045 0.1048 C 0 0 0 0 0 0 0.9168 3.4733 0.0525 C 0 0 0 0 0 0 2.2081 3.9853 0.3149 C 0 0 0 0 0 0 2.4585 5.3703 0.2867 C 0 0 0 0 0 0 1.4174 6.2673 -0.0053 C 0 0 0 0 0 0 0.1249 5.7753 -0.2690 C 0 0 0 0 0 0 -0.1337 4.3896 -0.2426 C 0 0 0 0 0 0 -1.4129 3.9851 -0.5083 O 0 0 0 0 0 0 1.6731 7.6065 -0.0294 O 0 0 0 0 0 0 -4.2783 -2.5372 -0.3395 H 0 0 0 0 0 0 -4.2079 -3.8480 0.8325 H 0 0 0 0 0 0 -3.8674 -2.1967 1.3354 H 0 0 0 0 0 0 1.1692 -5.5520 -0.6644 H 0 0 0 0 0 0 -0.1995 -6.4393 -0.1466 H 0 0 0 0 0 0 0.4667 -0.3973 0.1830 H 0 0 0 0 0 0 1.6338 1.4096 0.3455 H 0 0 0 0 0 0 3.0263 3.3178 0.5422 H 0 0 0 0 0 0 3.4511 5.7466 0.4895 H 0 0 0 0 0 0 -0.6848 6.4534 -0.4947 H 0 0 0 0 0 0 -1.5036 3.0370 -0.4695 H 0 0 0 0 0 0 0.9165 8.1354 -0.2331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00140655 > -8.74439 > 5.07638e-05 > 1 > ZINC00140655-133 $$$$ ZINC00141897 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.1404 1.0082 2.8169 C 0 0 0 0 0 0 -5.5757 0.8282 1.5207 C 0 0 0 0 0 0 -4.4426 1.5751 1.3175 C 0 0 0 0 0 0 -4.0483 2.5187 2.7345 S 0 0 0 0 0 0 -5.4301 1.8909 3.5867 C 0 0 0 0 0 0 -3.5885 1.6282 0.0867 C 0 0 1 0 0 0 -4.0956 1.0727 -0.7027 H 0 0 0 0 0 0 -3.4062 3.0318 -0.4528 C 0 0 0 0 0 0 -2.2148 3.5057 -0.8678 C 0 0 0 0 0 0 -2.1233 4.8783 -1.3863 C 0 0 0 0 0 0 -1.0693 5.3607 -1.7978 O 0 0 0 0 0 0 -3.3720 5.6453 -1.3868 C 0 0 0 0 0 0 -4.5085 5.0782 -0.9323 C 0 0 0 0 0 0 -4.5620 3.7793 -0.4807 O 0 0 0 0 0 0 -5.8596 5.7636 -0.8997 C 0 0 0 0 0 0 -6.0382 6.5852 -2.0360 O 0 0 0 0 0 0 -1.0632 2.7567 -0.8035 O 0 0 0 0 0 0 -1.0869 1.5201 -0.2012 C 0 0 0 0 0 0 -2.2327 0.9561 0.2534 C 0 0 0 0 0 0 -2.2325 -0.3245 0.8871 C 0 0 0 0 0 0 -2.1982 -1.3774 1.3697 N 0 0 0 0 0 0 0.1762 0.9671 -0.1211 N 0 0 0 0 0 0 -7.0332 0.4883 3.1344 H 0 0 0 0 0 0 -6.0158 0.1605 0.7937 H 0 0 0 0 0 0 -5.6279 2.2075 4.6011 H 0 0 0 0 0 0 -3.3557 6.6619 -1.7512 H 0 0 0 0 0 0 -6.6600 5.0238 -0.8465 H 0 0 0 0 0 0 -5.9229 6.3754 0.0012 H 0 0 0 0 0 0 -6.1988 6.0354 -2.7889 H 0 0 0 0 0 0 0.3726 0.0836 0.3324 H 0 0 0 0 0 0 0.9855 1.4753 -0.4536 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00141897 > 6_R_3_8_19_7 > 17.7599 > 0.000130453 > 1 > 6_R_3_8_19_7 > 6_R_3_8_19_7 > ZINC00141897-134 $$$$ ZINC00141901 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.0657 4.8583 2.8706 C 0 0 0 0 0 0 -0.6612 4.7122 1.5118 C 0 0 0 0 0 0 0.4265 3.8897 1.3585 C 0 0 0 0 0 0 0.9807 3.2846 2.9015 S 0 0 0 0 0 0 -0.2798 4.1458 3.7370 C 0 0 0 0 0 0 1.1143 3.5086 0.0821 C 0 0 2 0 0 0 0.5022 3.8612 -0.7485 H 0 0 0 0 0 0 1.2311 2.0111 -0.1080 C 0 0 0 0 0 0 2.3432 1.4206 -0.5873 C 0 0 0 0 0 0 2.3742 -0.0410 -0.7445 C 0 0 0 0 0 0 3.3458 -0.6375 -1.2056 O 0 0 0 0 0 0 1.1677 -0.7573 -0.3176 C 0 0 0 0 0 0 0.1132 -0.0660 0.1584 C 0 0 0 0 0 0 0.1092 1.3072 0.2653 O 0 0 0 0 0 0 -1.1686 -0.6922 0.6641 C 0 0 0 0 0 0 -1.6406 0.0129 1.7914 O 0 0 0 0 0 0 3.4736 2.1361 -0.9064 O 0 0 0 0 0 0 3.5380 3.4770 -0.6032 C 0 0 0 0 0 0 2.4753 4.1621 -0.1134 C 0 0 0 0 0 0 2.5688 5.5502 0.2127 C 0 0 0 0 0 0 2.6749 6.6818 0.4379 N 0 0 0 0 0 0 4.7942 3.9963 -0.8476 N 0 0 0 0 0 0 -1.9062 5.4734 3.1597 H 0 0 0 0 0 0 -1.1786 5.2122 0.7053 H 0 0 0 0 0 0 -0.3585 4.0761 4.8130 H 0 0 0 0 0 0 1.1600 -1.8347 -0.3823 H 0 0 0 0 0 0 -1.9190 -0.6570 -0.1267 H 0 0 0 0 0 0 -1.0140 -1.7398 0.9268 H 0 0 0 0 0 0 -1.4551 0.9343 1.6631 H 0 0 0 0 0 0 5.0541 4.9526 -0.6405 H 0 0 0 0 0 0 5.5445 3.4034 -1.1782 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00141901 > 6_S_3_8_19_7 > 16.0386 > 0.000149199 > 1 > 6_S_3_8_19_7 > 6_S_3_8_19_7 > ZINC00141901-135 $$$$ ZINC00143087 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.6974 -2.0368 4.9402 C 0 0 0 0 0 0 1.9868 -1.5325 3.7012 C 0 0 0 0 0 0 0.7767 -0.8161 3.8241 C 0 0 0 0 0 0 0.1133 -0.3485 2.6721 C 0 0 0 0 0 0 0.6630 -0.6004 1.4008 C 0 0 0 0 0 0 1.8680 -1.3176 1.2698 C 0 0 0 0 0 0 2.5300 -1.7847 2.4229 C 0 0 0 0 0 0 -0.1765 0.0187 -0.0560 S 0 0 0 0 0 0 -1.6292 -0.0844 0.1405 O 0 0 0 0 0 0 0.4741 -0.4937 -1.2711 O 0 0 0 0 0 0 0.1456 1.7113 -0.0177 N 0 0 0 0 0 0 1.3141 2.3511 0.1619 C 0 0 0 0 0 0 2.5408 1.7905 -0.2550 C 0 0 0 0 0 0 3.7473 2.4820 -0.0386 C 0 0 0 0 0 0 3.7358 3.7448 0.5841 C 0 0 0 0 0 0 2.5107 4.3283 0.9806 C 0 0 0 0 0 0 1.3079 3.6208 0.7738 C 0 0 0 0 0 0 2.4716 5.6653 1.6559 C 0 0 0 0 0 0 1.6213 5.9472 2.4909 O 0 0 0 0 0 0 3.3647 6.5556 1.2446 N 0 0 0 0 0 0 2.3345 -3.0305 5.2040 H 0 0 0 0 0 0 3.7738 -2.0964 4.7765 H 0 0 0 0 0 0 2.5238 -1.3717 5.7868 H 0 0 0 0 0 0 0.3526 -0.6227 4.7992 H 0 0 0 0 0 0 -0.8131 0.2014 2.7523 H 0 0 0 0 0 0 2.2754 -1.5051 0.2871 H 0 0 0 0 0 0 3.4535 -2.3366 2.3207 H 0 0 0 0 0 0 -0.6868 2.2503 0.1537 H 0 0 0 0 0 0 2.5711 0.8302 -0.7482 H 0 0 0 0 0 0 4.6821 2.0390 -0.3503 H 0 0 0 0 0 0 4.6723 4.2530 0.7623 H 0 0 0 0 0 0 0.3780 4.0666 1.0994 H 0 0 0 0 0 0 4.0046 6.3187 0.5060 H 0 0 0 0 0 0 3.3387 7.4731 1.6581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00143087 > -41.8238 > 0.000116936 > 1 > ZINC00143087-136 $$$$ ZINC00146750 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2372 1.8773 0.1497 C 0 0 0 0 0 0 1.1626 3.2690 -0.0521 C 0 0 0 0 0 0 -0.0912 3.8921 -0.2062 C 0 0 0 0 0 0 -1.2739 3.1292 -0.1607 C 0 0 0 0 0 0 -1.1993 1.7305 0.0394 C 0 0 0 0 0 0 0.0590 1.1075 0.1961 C 0 0 0 0 0 0 -2.3840 0.9520 0.0839 N 0 0 0 0 0 0 -3.0516 0.6691 1.2071 C 0 0 0 0 0 0 -2.7064 0.9465 2.3548 O 0 0 0 0 0 0 -4.3308 -0.0996 0.9033 C 0 0 0 0 0 0 -4.3147 -0.2261 -0.6282 C 0 0 2 0 0 0 -4.2164 -1.2776 -0.9000 H 0 0 0 0 0 0 -3.0145 0.4892 -1.0006 C 0 0 0 0 0 0 -2.6360 0.5862 -2.1677 O 0 0 0 0 0 0 -5.5136 0.3336 -1.2519 N 0 0 0 0 0 0 -5.9711 0.1608 -2.5464 C 0 0 0 0 0 0 -5.4520 -0.6925 -3.4683 C 0 0 0 0 0 0 -5.9691 -0.7972 -4.7428 N 0 0 0 0 0 0 -5.5777 -1.4202 -5.4345 H 0 0 0 0 0 0 -7.0499 -0.0256 -5.1473 C 0 0 0 0 0 0 -7.5098 -0.1183 -6.2775 O 0 0 0 0 0 0 -7.5772 0.8507 -4.2109 N 0 0 0 0 0 0 -8.3566 1.4213 -4.4947 H 0 0 0 0 0 0 -7.1091 1.0118 -2.9102 C 0 0 0 0 0 0 -7.6457 1.8264 -2.1594 O 0 0 0 0 0 0 -2.7985 3.9246 -0.3450 Cl 0 0 0 0 0 0 2.1993 1.3999 0.2698 H 0 0 0 0 0 0 2.0665 3.8599 -0.0874 H 0 0 0 0 0 0 -0.1488 4.9597 -0.3589 H 0 0 0 0 0 0 0.1270 0.0406 0.3525 H 0 0 0 0 0 0 -4.3072 -1.0724 1.3947 H 0 0 0 0 0 0 -5.1890 0.4583 1.2787 H 0 0 0 0 0 0 -5.9370 1.1449 -0.8142 H 0 0 0 0 0 0 -4.6046 -1.3144 -3.2230 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00146750 > 11_R_15_13_10_12 > -19.6155 > 6.99957e-05 > 1 > 11_R_15_13_10_12 > 11_R_15_13_10_12 > ZINC00146750-137 $$$$ ZINC00151202 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.5580 3.6903 -4.8222 C 0 0 0 0 0 0 -3.3622 2.5186 -4.8210 C 0 0 0 0 0 0 -3.1733 1.5096 -3.8453 C 0 0 0 0 0 0 -2.1628 1.7273 -2.8943 C 0 0 0 0 0 0 -1.3864 2.8584 -2.8955 C 0 0 0 0 0 0 -1.5475 3.8783 -3.8478 C 0 0 0 0 0 0 -0.4394 2.7455 -1.7591 C 0 0 0 0 0 0 0.4059 3.5840 -1.4497 O 0 0 0 0 0 0 -0.7040 1.5599 -1.1574 N 0 0 0 0 0 0 -1.7157 0.8858 -1.7571 C 0 0 0 0 0 0 -2.1940 -0.2039 -1.4456 O 0 0 0 0 0 0 0.0076 1.0728 0.0262 C 0 0 0 0 0 0 -0.6724 1.5410 1.3211 C 0 0 0 0 0 0 0.2148 0.9337 2.7827 S 0 0 0 0 0 0 -0.7997 1.6318 4.0414 C 0 0 0 0 0 0 -0.5220 1.4432 5.3368 N 0 0 0 0 0 0 0.2422 0.9194 5.7236 H 0 0 0 0 0 0 -1.4995 2.1150 5.9468 C 0 0 0 0 0 0 -2.3543 2.7003 5.1151 N 0 0 0 0 0 0 -1.8916 2.3809 3.8499 N 0 0 0 0 0 0 -1.5732 2.1677 7.3211 N 0 0 0 0 0 0 -2.7201 4.4481 -5.5757 H 0 0 0 0 0 0 -4.1284 2.3964 -5.5735 H 0 0 0 0 0 0 -3.7757 0.6118 -3.8267 H 0 0 0 0 0 0 -0.9264 4.7632 -3.8312 H 0 0 0 0 0 0 0.0558 -0.0176 0.0058 H 0 0 0 0 0 0 1.0424 1.4197 0.0042 H 0 0 0 0 0 0 -0.7068 2.6312 1.3604 H 0 0 0 0 0 0 -1.7020 1.1813 1.3620 H 0 0 0 0 0 0 -0.9187 1.7195 7.9414 H 0 0 0 0 0 0 -2.3287 2.6868 7.7460 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00151202 > -11.8279 > 0.000201659 > 1 > ZINC00151202-138 $$$$ ZINC00155803 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.2996 -0.1916 0.2523 C 0 0 0 0 0 0 1.0871 -0.8880 0.0720 C 0 0 0 0 0 0 -0.1033 -0.1693 -0.1357 C 0 0 0 0 0 0 -0.0941 1.2339 -0.1468 C 0 0 0 0 0 0 1.1044 1.9475 0.0382 C 0 0 0 0 0 0 2.3118 1.2217 0.2165 C 0 0 0 0 0 0 3.5500 2.0785 0.3463 C 0 0 2 0 0 0 3.7311 2.4378 -0.6686 H 0 0 0 0 0 0 4.9270 1.6417 0.7898 C 0 0 0 0 0 0 5.6305 0.4515 0.5143 C 0 0 0 0 0 0 6.9527 0.3380 0.9988 C 0 0 0 0 0 0 7.5497 1.3993 1.7111 C 0 0 0 0 0 0 6.8523 2.6003 1.9520 C 0 0 0 0 0 0 5.5352 2.7003 1.4686 C 0 0 0 0 0 0 4.6084 3.8927 1.5921 C 0 0 0 0 0 0 3.2255 3.2886 1.2348 C 0 0 1 0 0 0 2.1780 4.1216 0.4767 C 0 0 0 0 0 0 1.0339 3.3379 0.0683 O 0 0 0 0 0 0 2.6667 2.9065 2.4895 O 0 0 0 0 0 0 8.8260 1.2203 2.1386 O 0 0 0 0 0 0 7.6958 -0.7884 0.7824 O 0 0 0 0 0 0 -1.2655 1.9083 -0.3275 O 0 0 0 0 0 0 -1.2964 -0.7935 -0.3191 O 0 0 0 0 0 0 3.1969 -0.7586 0.4284 H 0 0 0 0 0 0 1.0671 -1.9677 0.0965 H 0 0 0 0 0 0 5.1888 -0.3386 -0.0703 H 0 0 0 0 0 0 7.3212 3.4123 2.4878 H 0 0 0 0 0 0 4.9120 4.6409 0.8592 H 0 0 0 0 0 0 4.6524 4.3457 2.5835 H 0 0 0 0 0 0 2.6238 4.5535 -0.4202 H 0 0 0 0 0 0 1.8376 4.9611 1.0834 H 0 0 0 0 0 0 2.3343 3.6714 2.9310 H 0 0 0 0 0 0 9.0608 0.3450 1.8514 H 0 0 0 0 0 0 7.2153 -1.4665 0.3326 H 0 0 0 0 0 0 -1.0787 2.8356 -0.2730 H 0 0 0 0 0 0 -1.9346 -0.0955 -0.4153 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 16 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 26 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00155803 > 7_S_16_6_9_8 > 16_S_19_17_7_15 > 9.37572 > 0.000133327 > 1 > 7_S_16_6_9_8 > 16_S_19_17_7_15 > 7_S_16_6_9_8 > 16_S_19_17_7_15 > ZINC00155803-139 $$$$ ZINC00155804 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -0.0942 0.9313 -0.4027 C 0 0 0 0 0 0 -1.3418 1.5810 -0.5002 C 0 0 0 0 0 0 -1.4093 2.9774 -0.3517 C 0 0 0 0 0 0 -0.2423 3.7225 -0.1258 C 0 0 0 0 0 0 1.0091 3.0845 -0.0486 C 0 0 0 0 0 0 1.0838 1.6755 -0.1601 C 0 0 0 0 0 0 2.4231 0.9687 0.0212 C 0 0 2 0 0 0 2.4970 0.1854 -0.7350 H 0 0 0 0 0 0 2.5501 0.3337 1.3884 C 0 0 0 0 0 0 1.7592 -0.7020 1.9243 C 0 0 0 0 0 0 2.0536 -1.1641 3.2237 C 0 0 0 0 0 0 3.1021 -0.5867 3.9731 C 0 0 0 0 0 0 3.9003 0.4360 3.4204 C 0 0 0 0 0 0 3.6019 0.8777 2.1180 C 0 0 0 0 0 0 4.3203 1.9476 1.3469 C 0 0 0 0 0 0 3.6525 1.9372 -0.0589 C 0 0 2 0 0 0 3.2753 3.3520 -0.5471 C 0 0 0 0 0 0 2.1317 3.8567 0.1269 O 0 0 0 0 0 0 4.5799 1.4006 -0.9903 O 0 0 0 0 0 0 3.3087 -1.0158 5.2497 O 0 0 0 0 0 0 1.3534 -2.1991 3.7672 O 0 0 0 0 0 0 -0.3266 5.0776 0.0017 O 0 0 0 0 0 0 -2.5858 3.6530 -0.4281 O 0 0 0 0 0 0 -0.0489 -0.1432 -0.5012 H 0 0 0 0 0 0 -2.2431 1.0125 -0.6774 H 0 0 0 0 0 0 0.9559 -1.1456 1.3563 H 0 0 0 0 0 0 4.7078 0.8731 3.9890 H 0 0 0 0 0 0 5.3925 1.7508 1.3194 H 0 0 0 0 0 0 4.1621 2.8988 1.8570 H 0 0 0 0 0 0 3.0612 3.3406 -1.6181 H 0 0 0 0 0 0 4.1064 4.0439 -0.4076 H 0 0 0 0 0 0 5.3594 1.9343 -0.9916 H 0 0 0 0 0 0 2.4806 -1.2230 5.6582 H 0 0 0 0 0 0 1.9264 -2.7382 4.2926 H 0 0 0 0 0 0 0.5425 5.4144 0.1709 H 0 0 0 0 0 0 -2.3638 4.5681 -0.2976 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 16 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 26 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00155804 > 7_S_16_6_9_8 > 16_R_19_17_7_15 > -8.53936 > 0.000176243 > 1 > 7_S_16_6_9_8 > 16_R_19_17_7_15 > 7_S_16_6_9_8 > 16_R_19_17_7_15 > ZINC00155804-140 $$$$ ZINC00155806 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 3.7123 0.8027 -3.9088 C 0 0 0 0 0 0 4.2292 -0.3324 -4.5664 C 0 0 0 0 0 0 5.5728 -0.6957 -4.3687 C 0 0 0 0 0 0 6.3998 0.0751 -3.5378 C 0 0 0 0 0 0 5.8977 1.2213 -2.8950 C 0 0 0 0 0 0 4.5368 1.5745 -3.0574 C 0 0 0 0 0 0 3.9616 2.7569 -2.2848 C 0 0 1 0 0 0 3.3066 3.3137 -2.9570 H 0 0 0 0 0 0 3.1556 2.3137 -1.0837 C 0 0 0 0 0 0 1.9819 1.5339 -1.0847 C 0 0 0 0 0 0 1.3816 1.2270 0.1539 C 0 0 0 0 0 0 1.9298 1.7157 1.3600 C 0 0 0 0 0 0 3.1065 2.4925 1.3511 C 0 0 0 0 0 0 3.7005 2.7797 0.1081 C 0 0 0 0 0 0 4.9392 3.5957 -0.1267 C 0 0 0 0 0 0 5.0598 3.6943 -1.6753 C 0 0 1 0 0 0 6.4809 3.3673 -2.1814 C 0 0 0 0 0 0 6.7536 1.9745 -2.1286 O 0 0 0 0 0 0 4.7687 5.0289 -2.0622 O 0 0 0 0 0 0 1.2804 1.4514 2.5282 O 0 0 0 0 0 0 0.2787 0.4285 0.2109 O 0 0 0 0 0 0 7.7042 -0.2855 -3.3700 O 0 0 0 0 0 0 6.1198 -1.7845 -4.9703 O 0 0 0 0 0 0 2.6754 1.0694 -4.0509 H 0 0 0 0 0 0 3.5981 -0.9271 -5.2106 H 0 0 0 0 0 0 1.5550 1.1640 -2.0043 H 0 0 0 0 0 0 3.5266 2.8672 2.2729 H 0 0 0 0 0 0 4.8618 4.5659 0.3650 H 0 0 0 0 0 0 5.7858 3.0613 0.3067 H 0 0 0 0 0 0 6.6024 3.6985 -3.2150 H 0 0 0 0 0 0 7.2318 3.9007 -1.5979 H 0 0 0 0 0 0 5.3797 5.6126 -1.6398 H 0 0 0 0 0 0 0.3480 1.4078 2.3727 H 0 0 0 0 0 0 0.3412 -0.1627 0.9469 H 0 0 0 0 0 0 8.1056 0.3246 -2.7667 H 0 0 0 0 0 0 7.0248 -1.8088 -4.6806 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 16 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 26 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00155806 > 7_R_16_6_9_8 > 16_S_19_17_7_15 > -8.57872 > 6.8464e-05 > 1 > 7_R_16_6_9_8 > 16_S_19_17_7_15 > 7_R_16_6_9_8 > 16_S_19_17_7_15 > ZINC00155806-141 $$$$ ZINC00155807 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.8319 6.2788 1.5437 C 0 0 0 0 0 0 2.5212 7.3115 2.2114 C 0 0 0 0 0 0 1.9060 8.5648 2.3785 C 0 0 0 0 0 0 0.6058 8.7878 1.8995 C 0 0 0 0 0 0 -0.1012 7.7669 1.2380 C 0 0 0 0 0 0 0.5301 6.5102 1.0438 C 0 0 0 0 0 0 -0.2858 5.5019 0.2668 C 0 0 1 0 0 0 -0.2393 5.8495 -0.7673 H 0 0 0 0 0 0 -0.0179 4.0214 0.1378 C 0 0 0 0 0 0 1.2026 3.3369 -0.0260 C 0 0 0 0 0 0 1.1578 1.9382 -0.2033 C 0 0 0 0 0 0 -0.0750 1.2483 -0.2182 C 0 0 0 0 0 0 -1.2932 1.9503 -0.1047 C 0 0 0 0 0 0 -1.2379 3.3459 0.0635 C 0 0 0 0 0 0 -2.4121 4.2952 0.1974 C 0 0 0 0 0 0 -1.7439 5.5822 0.7424 C 0 0 2 0 0 0 -2.2633 6.9739 0.3520 C 0 0 0 0 0 0 -1.4095 8.0328 0.8460 O 0 0 0 0 0 0 -1.8628 5.4669 2.1555 O 0 0 0 0 0 0 -0.0648 -0.1101 -0.3301 O 0 0 0 0 0 0 2.3028 1.2300 -0.4099 O 0 0 0 0 0 0 0.0203 10.0032 2.0972 O 0 0 0 0 0 0 2.5297 9.5910 3.0140 O 0 0 0 0 0 0 2.3179 5.3239 1.4341 H 0 0 0 0 0 0 3.5177 7.1449 2.5943 H 0 0 0 0 0 0 2.1494 3.8517 -0.0582 H 0 0 0 0 0 0 -2.2380 1.4275 -0.1329 H 0 0 0 0 0 0 -3.1943 3.8990 0.8471 H 0 0 0 0 0 0 -2.8393 4.4622 -0.7917 H 0 0 0 0 0 0 -2.3204 7.0623 -0.7336 H 0 0 0 0 0 0 -3.2761 7.1256 0.7271 H 0 0 0 0 0 0 -1.2590 6.0854 2.5423 H 0 0 0 0 0 0 0.6208 -0.4783 0.2082 H 0 0 0 0 0 0 2.1194 0.4789 -0.9555 H 0 0 0 0 0 0 -0.8507 9.9855 1.7238 H 0 0 0 0 0 0 1.9129 10.3144 3.0073 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 16 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 26 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00155807 > 7_R_16_6_9_8 > 16_R_19_17_7_15 > 7.42591 > 0.000119704 > 1 > 7_R_16_6_9_8 > 16_R_19_17_7_15 > 7_R_16_6_9_8 > 16_R_19_17_7_15 > ZINC00155807-142 $$$$ ZINC00156679 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.4083 -0.5652 -0.2249 C 0 0 0 0 0 0 -3.6020 -1.3215 -0.2468 C 0 0 0 0 0 0 -4.8272 -0.6423 -0.1371 C 0 0 0 0 0 0 -4.8667 0.7500 -0.0165 C 0 0 0 0 0 0 -3.6873 1.5152 0.0061 C 0 0 0 0 0 0 -2.4419 0.8493 -0.0856 C 0 0 0 0 0 0 -1.1750 1.6529 -0.0752 C 0 0 0 0 0 0 -1.1204 2.7939 -0.5174 O 0 0 0 0 0 0 -0.1288 1.0862 0.5114 N 0 0 0 0 0 0 -6.2935 1.2631 0.0719 C 0 0 0 0 0 0 -7.0591 -0.0461 -0.0094 C 0 0 0 0 0 0 -6.1966 -1.1396 -0.1329 C 0 0 0 0 0 0 -6.7011 -2.4470 -0.2364 C 0 0 0 0 0 0 -8.1018 -2.6328 -0.2058 C 0 0 0 0 0 0 -8.9829 -1.5261 -0.0640 C 0 0 0 0 0 0 -8.4544 -0.2160 0.0217 C 0 0 0 0 0 0 -10.4701 -1.7226 -0.0444 C 0 0 0 0 0 0 -11.2467 -0.8835 -0.4840 O 0 0 0 0 0 0 -10.9055 -2.8273 0.5472 N 0 0 0 0 0 0 -1.4655 -1.0804 -0.3323 H 0 0 0 0 0 0 -3.5765 -2.3956 -0.3545 H 0 0 0 0 0 0 -3.7285 2.5922 0.0914 H 0 0 0 0 0 0 -0.2247 0.1770 0.9293 H 0 0 0 0 0 0 0.7254 1.6160 0.5625 H 0 0 0 0 0 0 -6.4765 1.7757 1.0164 H 0 0 0 0 0 0 -6.5343 1.9186 -0.7653 H 0 0 0 0 0 0 -6.0321 -3.2874 -0.3459 H 0 0 0 0 0 0 -8.4949 -3.6331 -0.3086 H 0 0 0 0 0 0 -9.1134 0.6366 0.1091 H 0 0 0 0 0 0 -10.2460 -3.4621 0.9628 H 0 0 0 0 0 0 -11.9002 -2.9689 0.6044 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00156679 > -25.3251 > 8.66878e-05 > 1 > ZINC00156679-143 $$$$ ZINC00160622 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.1841 1.0227 -0.1770 C 0 0 0 0 0 0 1.3459 1.8105 -0.1140 C 0 0 0 0 0 0 1.2323 3.2086 -0.0292 C 0 0 0 0 0 0 -0.0364 3.8185 -0.0045 C 0 0 0 0 0 0 -1.2252 3.0401 -0.0469 C 0 0 0 0 0 0 -1.0857 1.6301 -0.1457 C 0 0 0 0 0 0 -2.5211 3.6681 0.0010 N 0 0 0 0 0 0 -2.8226 5.0042 -0.2123 C 0 0 0 0 0 0 -4.0567 5.3181 -0.0368 N 0 0 0 0 0 0 -4.5739 4.1325 0.3635 N 0 0 0 0 0 0 -3.6881 3.1281 0.3771 C 0 0 0 0 0 0 -3.9398 1.9541 0.6438 O 0 0 0 0 0 0 -6.0005 4.0183 0.6667 C 0 0 0 0 0 0 -6.3509 4.6157 2.0336 C 0 0 0 0 0 0 -5.5067 4.6917 2.9277 O 0 0 0 0 0 0 -7.6145 5.0251 2.2084 N 0 0 0 0 0 0 -8.0140 5.5805 3.4223 N 0 0 0 0 0 0 -1.7165 5.9431 -0.6398 C 0 0 0 0 0 0 -0.1044 5.5746 0.0808 S 0 0 0 0 0 0 0.2634 -0.0529 -0.2469 H 0 0 0 0 0 0 2.3210 1.3451 -0.1339 H 0 0 0 0 0 0 2.1230 3.8185 0.0135 H 0 0 0 0 0 0 -1.9444 0.9786 -0.2037 H 0 0 0 0 0 0 -6.5684 4.5244 -0.1143 H 0 0 0 0 0 0 -6.3152 2.9734 0.6573 H 0 0 0 0 0 0 -8.2903 4.9604 1.4612 H 0 0 0 0 0 0 -8.2904 4.8295 4.0526 H 0 0 0 0 0 0 -7.1936 6.0215 3.8409 H 0 0 0 0 0 0 -1.9860 6.9642 -0.3688 H 0 0 0 0 0 0 -1.6353 5.9142 -1.7263 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00160622 > 21.0243 > 0.000111974 > 1 > ZINC00160622-144 $$$$ ZINC00164204 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.3384 1.1132 0.0110 C 0 0 0 0 0 0 -0.5111 1.4171 1.2211 C 0 0 0 0 0 0 -0.0059 1.7248 2.5388 C 0 0 0 0 0 0 -1.0162 2.0289 3.4308 C 0 0 0 0 0 0 -2.5869 1.8694 2.7093 S 0 0 0 0 0 0 -1.8887 1.4442 1.1683 C 0 0 0 0 0 0 -2.8383 1.1352 0.0743 C 0 0 0 0 0 0 -2.5387 0.2944 -0.7714 O 0 0 0 0 0 0 -3.9592 1.8784 0.0432 N 0 0 0 0 0 0 -5.0591 1.8251 -0.8559 C 0 0 0 0 0 0 -5.9358 2.9316 -0.8687 C 0 0 0 0 0 0 -7.0583 2.9465 -1.7192 C 0 0 0 0 0 0 -7.3195 1.8495 -2.5611 C 0 0 0 0 0 0 -6.4581 0.7367 -2.5477 C 0 0 0 0 0 0 -5.3350 0.7202 -1.6980 C 0 0 0 0 0 0 -0.9504 2.4077 4.7665 N 0 0 0 0 0 0 1.4473 1.7470 2.9117 C 0 0 0 0 0 0 1.9654 2.6205 3.5995 O 0 0 0 0 0 0 2.1583 0.7046 2.4952 N 0 0 0 0 0 0 0.5073 0.0416 -0.0944 H 0 0 0 0 0 0 1.3079 1.6094 0.0506 H 0 0 0 0 0 0 -0.1357 1.4547 -0.9099 H 0 0 0 0 0 0 -4.0080 2.5927 0.7514 H 0 0 0 0 0 0 -5.7529 3.7838 -0.2306 H 0 0 0 0 0 0 -7.7199 3.8006 -1.7257 H 0 0 0 0 0 0 -8.1803 1.8596 -3.2142 H 0 0 0 0 0 0 -6.6579 -0.1098 -3.1885 H 0 0 0 0 0 0 -4.7036 -0.1556 -1.7051 H 0 0 0 0 0 0 -0.0624 2.6915 5.1653 H 0 0 0 0 0 0 -1.7537 2.7037 5.3021 H 0 0 0 0 0 0 1.7042 -0.0350 1.9858 H 0 0 0 0 0 0 3.1291 0.6606 2.7570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00164204 > 14.8938 > 0.000171973 > 1 > ZINC00164204-145 $$$$ ZINC00164292 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 4.9815 0.1013 -0.0212 C 0 0 0 0 0 0 4.0137 -0.2133 -0.9928 C 0 0 0 0 0 0 2.7740 0.4544 -0.9972 C 0 0 0 0 0 0 2.4875 1.4430 -0.0266 C 0 0 0 0 0 0 3.4672 1.7510 0.9459 C 0 0 0 0 0 0 4.7075 1.0842 0.9476 C 0 0 0 0 0 0 1.1819 2.1529 -0.0267 C 0 0 0 0 0 0 1.1346 3.6134 0.0940 C 0 0 0 0 0 0 -0.0620 4.2453 0.1361 C 0 0 0 0 0 0 -1.2465 3.4879 0.0546 N 0 0 0 0 0 0 -1.2937 2.1361 -0.0963 C 0 0 0 0 0 0 -2.3744 1.5497 -0.1890 O 0 0 0 0 0 0 0.0088 1.4697 -0.1282 C 0 0 0 0 0 0 -0.0672 0.0455 -0.1998 C 0 0 0 0 0 0 -0.0775 -1.1119 -0.2671 N 0 0 0 0 0 0 -2.4638 4.1762 0.1156 N 0 0 0 0 0 0 -0.1926 5.6251 0.2339 N 0 0 0 0 0 0 2.3436 4.3812 0.1077 C 0 0 0 0 0 0 3.2883 5.0506 0.1301 N 0 0 0 0 0 0 5.9329 -0.4114 -0.0188 H 0 0 0 0 0 0 4.2226 -0.9676 -1.7380 H 0 0 0 0 0 0 2.0567 0.2027 -1.7651 H 0 0 0 0 0 0 3.2780 2.4892 1.7119 H 0 0 0 0 0 0 5.4493 1.3256 1.6954 H 0 0 0 0 0 0 -3.1765 3.5554 -0.2711 H 0 0 0 0 0 0 -2.6996 4.3239 1.0945 H 0 0 0 0 0 0 0.5864 6.2693 0.1669 H 0 0 0 0 0 0 -1.1088 6.0408 0.1152 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 3 0 0 0 M END > ZINC00164292 > 44.5064 > 0.000191082 > 1 > ZINC00164292-146 $$$$ ZINC00164295 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.0481 1.9415 -0.2320 C 0 0 0 0 0 0 0.7888 3.3426 -0.2902 C 0 0 0 0 0 0 -0.4992 3.6573 0.0744 C 0 0 0 0 0 0 -1.4142 2.2304 0.5029 S 0 0 0 0 0 0 -0.0385 1.2130 0.1779 C 0 0 0 0 0 0 -1.0177 5.0089 0.0893 C 0 0 0 0 0 0 -1.8639 5.4638 1.1994 C 0 0 0 0 0 0 -2.3981 6.7079 1.1721 C 0 0 0 0 0 0 -2.1242 7.5550 0.0818 N 0 0 0 0 0 0 -1.3155 7.2341 -0.9638 C 0 0 0 0 0 0 -1.0964 8.0487 -1.8635 O 0 0 0 0 0 0 -0.7600 5.8803 -0.9271 C 0 0 0 0 0 0 0.0015 5.5419 -2.0871 C 0 0 0 0 0 0 0.6405 5.2206 -3.0000 N 0 0 0 0 0 0 -2.7071 8.8277 0.0838 N 0 0 0 0 0 0 -3.1932 7.2188 2.1909 N 0 0 0 0 0 0 -2.0757 4.6385 2.3513 C 0 0 0 0 0 0 -2.2735 4.0323 3.3188 N 0 0 0 0 0 0 2.0118 1.5241 -0.4883 H 0 0 0 0 0 0 1.5578 4.0423 -0.5860 H 0 0 0 0 0 0 -0.1174 0.1429 0.3109 H 0 0 0 0 0 0 -2.1749 9.3996 -0.5737 H 0 0 0 0 0 0 -3.6508 8.7481 -0.2887 H 0 0 0 0 0 0 -3.4409 8.2008 2.1769 H 0 0 0 0 0 0 -3.3496 6.7442 3.0723 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 3 0 0 0 M END > ZINC00164295 > 44.652 > 7.67155e-05 > 1 > ZINC00164295-147 $$$$ ZINC00168414 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.5120 1.5176 -5.0111 C 0 0 0 0 0 0 -0.2539 0.9281 -5.2514 C 0 0 0 0 0 0 0.2259 -0.0805 -4.3916 C 0 0 0 0 0 0 -0.5535 -0.4873 -3.2909 C 0 0 0 0 0 0 -1.8175 0.0888 -3.0559 C 0 0 0 0 0 0 -2.2955 1.0972 -3.9169 C 0 0 0 0 0 0 0.0643 -1.7556 -2.1851 S 0 0 0 0 0 0 1.0515 -2.5680 -2.9114 O 0 0 0 0 0 0 -1.0811 -2.3902 -1.5160 O 0 0 0 0 0 0 0.9290 -0.8541 -0.9784 N 0 0 0 0 0 0 0.1813 -0.1385 0.0732 C 0 0 0 0 0 0 0.1174 1.3726 -0.2095 C 0 0 0 0 0 0 1.5210 1.9640 -0.4290 C 0 0 0 0 0 0 2.2049 1.2007 -1.5768 C 0 0 0 0 0 0 2.2644 -0.3101 -1.2914 C 0 0 0 0 0 0 1.4368 3.4604 -0.7469 C 0 0 0 0 0 0 0.8148 3.8512 -1.7338 O 0 0 0 0 0 0 2.0626 4.3021 0.0862 N 0 0 0 0 0 0 2.0413 5.6740 -0.1538 N 0 0 0 0 0 0 -1.8778 2.2933 -5.6691 H 0 0 0 0 0 0 0.3424 1.2500 -6.0931 H 0 0 0 0 0 0 1.1879 -0.5412 -4.5631 H 0 0 0 0 0 0 -2.4066 -0.2435 -2.2135 H 0 0 0 0 0 0 -3.2609 1.5483 -3.7379 H 0 0 0 0 0 0 0.6735 -0.3188 1.0294 H 0 0 0 0 0 0 -0.8238 -0.5512 0.1690 H 0 0 0 0 0 0 -0.5063 1.5593 -1.0844 H 0 0 0 0 0 0 -0.3763 1.8771 0.6221 H 0 0 0 0 0 0 2.1058 1.8249 0.4812 H 0 0 0 0 0 0 3.2157 1.5813 -1.7303 H 0 0 0 0 0 0 1.6735 1.3803 -2.5120 H 0 0 0 0 0 0 2.9229 -0.5043 -0.4443 H 0 0 0 0 0 0 2.6991 -0.8413 -2.1391 H 0 0 0 0 0 0 2.5788 3.9606 0.8842 H 0 0 0 0 0 0 1.8966 5.8078 -1.1559 H 0 0 0 0 0 0 1.2331 6.0805 0.3142 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00168414 > -4.06631 > 6.88239e-05 > 1 > ZINC00168414-148 $$$$ ZINC00175361 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.3514 1.2584 -0.4654 C 0 0 0 0 0 0 -1.4236 2.0599 -0.0303 C 0 0 0 0 0 0 -1.1919 3.3893 0.3687 C 0 0 0 0 0 0 0.1143 3.9158 0.3317 C 0 0 0 0 0 0 1.2151 3.1166 -0.1072 C 0 0 0 0 0 0 0.9549 1.7840 -0.5026 C 0 0 0 0 0 0 2.3894 3.9477 -0.0229 C 0 0 0 0 0 0 1.9525 5.2103 0.4609 C 0 0 0 0 0 0 0.5816 5.1836 0.6727 N 0 0 0 0 0 0 0.0315 5.9565 1.0149 H 0 0 0 0 0 0 2.7769 6.2746 0.6768 N 0 0 0 0 0 0 4.0366 5.9520 0.3659 C 0 0 0 0 0 0 4.5233 4.7848 -0.0894 N 0 0 0 0 0 0 3.6872 3.7513 -0.2951 N 0 0 0 0 0 0 5.2072 7.2629 0.6244 S 0 0 0 0 0 0 6.5937 6.7199 -0.4300 C 0 0 0 0 0 0 7.7186 7.7418 -0.5742 C 0 0 0 0 0 0 8.5608 7.6050 -1.4598 O 0 0 0 0 0 0 7.7529 8.7644 0.2913 N 0 0 0 0 0 0 8.7643 9.7215 0.2268 N 0 0 0 0 0 0 -0.5298 0.2375 -0.7717 H 0 0 0 0 0 0 -2.4246 1.6536 -0.0030 H 0 0 0 0 0 0 -2.0192 3.9994 0.7017 H 0 0 0 0 0 0 1.7742 1.1641 -0.8374 H 0 0 0 0 0 0 7.0169 5.7989 -0.0282 H 0 0 0 0 0 0 6.2135 6.4903 -1.4260 H 0 0 0 0 0 0 7.0371 8.8448 1.0023 H 0 0 0 0 0 0 9.5633 9.2917 -0.2415 H 0 0 0 0 0 0 8.4548 10.4906 -0.3646 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00175361 > 0.268944 > 7.47796e-05 > 1 > ZINC00175361-149 $$$$ ZINC00179153 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.4845 -4.1122 -0.8437 C 0 0 0 0 0 0 1.7366 -3.9675 -0.2161 C 0 0 0 0 0 0 1.9503 -2.9063 0.6830 C 0 0 0 0 0 0 0.9075 -2.0009 0.9447 C 0 0 0 0 0 0 -0.3721 -2.1211 0.3232 C 0 0 0 0 0 0 -0.5565 -3.1989 -0.5765 C 0 0 0 0 0 0 -1.1789 -1.0359 0.8090 C 0 0 0 0 0 0 -0.4289 -0.3132 1.7038 C 0 0 0 0 0 0 0.8296 -0.8922 1.7685 N 0 0 0 0 0 0 1.5722 -0.5501 2.3610 H 0 0 0 0 0 0 -2.5871 -0.8080 0.4306 C 0 0 0 0 0 0 -3.1603 0.3378 0.2880 N 0 0 0 0 0 0 -2.4112 1.4678 0.3526 N 0 0 0 0 0 0 -2.8766 2.7241 0.3222 C 0 0 0 0 0 0 -4.0691 3.0156 0.2136 O 0 0 0 0 0 0 -1.7914 3.7702 0.4360 C 0 0 0 0 0 0 -2.0536 5.1096 0.3232 N 0 0 0 0 0 0 -0.8371 5.5848 0.4911 C 0 0 0 0 0 0 0.0866 4.6456 0.6929 N 0 0 0 0 0 0 1.0766 4.7746 0.8418 H 0 0 0 0 0 0 -0.5141 3.4327 0.6677 N 0 0 0 0 0 0 -0.5125 6.9203 0.4675 N 0 0 0 0 0 0 0.3217 -4.9276 -1.5353 H 0 0 0 0 0 0 2.5309 -4.6709 -0.4253 H 0 0 0 0 0 0 2.9085 -2.7941 1.1669 H 0 0 0 0 0 0 -1.5091 -3.3211 -1.0694 H 0 0 0 0 0 0 -0.6891 0.5485 2.3056 H 0 0 0 0 0 0 -3.1925 -1.6972 0.2513 H 0 0 0 0 0 0 -1.4094 1.3519 0.4261 H 0 0 0 0 0 0 -1.2474 7.5941 0.3060 H 0 0 0 0 0 0 0.4215 7.2772 0.5872 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00179153 > 19.9781 > 8.30746e-05 > 1 > ZINC00179153-150 $$$$ ZINC00179155 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.2458 3.4559 0.0497 C 0 0 0 0 0 0 -3.4518 2.0634 0.0440 C 0 0 0 0 0 0 -2.3456 1.1940 0.0292 C 0 0 0 0 0 0 -1.0451 1.7284 0.0202 C 0 0 0 0 0 0 -0.8019 3.1359 0.0256 C 0 0 0 0 0 0 -1.9378 3.9828 0.0406 C 0 0 0 0 0 0 0.6295 3.3091 0.0135 C 0 0 0 0 0 0 1.2123 2.0693 0.0014 C 0 0 0 0 0 0 0.1989 1.1226 0.0055 N 0 0 0 0 0 0 0.3616 0.1266 -0.0014 H 0 0 0 0 0 0 1.3765 4.5716 0.0135 C 0 0 0 0 0 0 0.7851 5.7109 0.0250 N 0 0 0 0 0 0 1.5680 6.8178 0.0239 N 0 0 0 0 0 0 1.1209 8.0822 0.0348 C 0 0 0 0 0 0 -0.0727 8.3899 0.0471 O 0 0 0 0 0 0 2.2251 9.1146 0.0305 C 0 0 0 0 0 0 1.9674 10.4598 0.0399 N 0 0 0 0 0 0 3.2019 10.9181 0.0314 C 0 0 0 0 0 0 4.1322 9.9640 0.0181 N 0 0 0 0 0 0 5.1352 10.0783 0.0098 H 0 0 0 0 0 0 3.5177 8.7578 0.0171 N 0 0 0 0 0 0 3.5378 12.2511 0.0356 N 0 0 0 0 0 0 -4.0935 4.1273 0.0611 H 0 0 0 0 0 0 -4.4572 1.6659 0.0510 H 0 0 0 0 0 0 -2.4999 0.1261 0.0248 H 0 0 0 0 0 0 -1.7966 5.0545 0.0451 H 0 0 0 0 0 0 2.2560 1.7866 -0.0097 H 0 0 0 0 0 0 2.4662 4.5153 0.0033 H 0 0 0 0 0 0 2.5710 6.6966 0.0143 H 0 0 0 0 0 0 2.7965 12.9370 0.0458 H 0 0 0 0 0 0 4.4842 12.5951 0.0290 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00179155 > 18.1896 > 0.000148682 > 1 > ZINC00179155-151 $$$$ ZINC00179199 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.8751 3.7672 -1.1120 C 0 0 0 0 0 0 4.8133 5.1272 -0.4372 C 0 0 0 0 0 0 5.9034 6.0121 -0.5786 C 0 0 0 0 0 0 5.8741 7.2818 0.0264 C 0 0 0 0 0 0 4.7534 7.6726 0.7803 C 0 0 0 0 0 0 3.6624 6.7961 0.9281 C 0 0 0 0 0 0 3.6774 5.5197 0.3147 C 0 0 0 0 0 0 2.6134 4.5878 0.4611 N 0 0 0 0 0 0 1.3224 4.8104 0.7551 C 0 0 0 0 0 0 0.8069 5.9140 0.9006 O 0 0 0 0 0 0 0.5071 3.5919 0.8707 C 0 0 0 0 0 0 -0.6943 3.1768 0.3315 C 0 0 0 0 0 0 -1.0417 1.9248 0.8689 N 0 0 0 0 0 0 1.7010 2.5978 2.3464 H 0 0 0 0 0 0 -0.0490 1.6377 1.7016 C 0 0 0 0 0 0 0.8945 2.5811 1.7392 N 0 0 0 0 0 0 -1.5099 3.9000 -0.6894 C 0 0 0 0 0 0 -1.0590 4.7509 -1.4554 O 0 0 0 0 0 0 -2.7931 3.5239 -0.6896 N 0 0 0 0 0 0 -3.7209 4.0882 -1.5683 N 0 0 0 0 0 0 4.0237 3.6344 -1.7806 H 0 0 0 0 0 0 5.7821 3.6605 -1.7078 H 0 0 0 0 0 0 4.8677 2.9700 -0.3688 H 0 0 0 0 0 0 6.7700 5.7245 -1.1561 H 0 0 0 0 0 0 6.7104 7.9563 -0.0881 H 0 0 0 0 0 0 4.7271 8.6462 1.2477 H 0 0 0 0 0 0 2.8218 7.1235 1.5218 H 0 0 0 0 0 0 2.8319 3.6372 0.2182 H 0 0 0 0 0 0 -0.0179 0.7372 2.2991 H 0 0 0 0 0 0 -3.0656 2.7819 -0.0576 H 0 0 0 0 0 0 -4.1473 4.8972 -1.1200 H 0 0 0 0 0 0 -3.2051 4.4369 -2.3772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00179199 > 10.1937 > 8.79801e-05 > 1 > ZINC00179199-152 $$$$ ZINC00179199 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.9261 4.1666 -1.0766 C 0 0 0 0 0 0 4.6159 5.3283 -0.1469 C 0 0 0 0 0 0 5.5620 6.3676 -0.0206 C 0 0 0 0 0 0 5.3106 7.4630 0.8247 C 0 0 0 0 0 0 4.1108 7.5240 1.5544 C 0 0 0 0 0 0 3.1613 6.4925 1.4371 C 0 0 0 0 0 0 3.3993 5.3909 0.5783 C 0 0 0 0 0 0 2.4831 4.3106 0.4532 N 0 0 0 0 0 0 1.1525 4.3279 0.6421 C 0 0 0 0 0 0 0.4800 5.3327 0.8471 O 0 0 0 0 0 0 0.4719 2.9974 0.5052 C 0 0 0 0 0 0 -0.7397 2.7013 -0.0712 C 0 0 0 0 0 0 -0.9224 1.3526 0.0561 N 0 0 0 0 0 0 -1.7295 0.8678 -0.3334 H 0 0 0 0 0 0 0.1045 0.8184 0.7404 C 0 0 0 0 0 0 -1.7136 3.5422 -0.8484 C 0 0 0 0 0 0 -2.5060 2.9531 -1.5803 O 0 0 0 0 0 0 -1.7432 4.8673 -0.6604 N 0 0 0 0 0 0 -2.6995 5.6502 -1.3069 N 0 0 0 0 0 0 4.1394 4.0481 -1.8221 H 0 0 0 0 0 0 5.8611 4.3321 -1.6140 H 0 0 0 0 0 0 5.0299 3.2392 -0.5138 H 0 0 0 0 0 0 6.4906 6.3362 -0.5733 H 0 0 0 0 0 0 6.0395 8.2565 0.9148 H 0 0 0 0 0 0 3.9198 8.3641 2.2073 H 0 0 0 0 0 0 2.2585 6.5714 2.0248 H 0 0 0 0 0 0 2.8898 3.4667 0.0871 H 0 0 0 0 0 0 0.2150 -0.2215 1.0131 H 0 0 0 0 0 0 -1.0920 5.3321 -0.0270 H 0 0 0 0 0 0 -2.2605 6.1948 -2.0480 H 0 0 0 0 0 0 -3.3879 5.0314 -1.7390 H 0 0 0 0 0 0 0.9604 1.8216 1.0213 N 0 3 0 0 0 0 1.8061 1.7365 1.5774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 32 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00179199 > 28.1067 > 6.80136e-05 > 1 > ZINC00179199-153 $$$$ ZINC00179236 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.9980 9.9744 -1.3547 C 0 0 0 0 0 0 1.8772 9.4660 -0.4880 C 0 0 0 0 0 0 1.7653 8.3141 0.2419 C 0 0 0 0 0 0 0.5449 8.3140 0.8807 N 0 0 0 0 0 0 0.2307 7.6346 1.5593 H 0 0 0 0 0 0 -0.1744 9.4141 0.5815 N 0 0 0 0 0 0 0.6253 10.0889 -0.2268 C 0 0 0 0 0 0 0.1647 11.2677 -0.7021 O 0 0 0 0 0 0 2.7747 7.2375 0.3425 C 0 0 0 0 0 0 3.9793 7.4800 0.3274 O 0 0 0 0 0 0 2.2683 5.9960 0.3645 N 0 0 0 0 0 0 3.0065 4.8673 0.5215 N 0 0 0 0 0 0 2.4940 3.7097 0.2659 C 0 0 0 0 0 0 1.1831 3.3308 -0.2849 C 0 0 0 0 0 0 0.0826 4.0815 -0.7543 C 0 0 0 0 0 0 -1.0490 3.3817 -1.2329 C 0 0 0 0 0 0 -1.0733 1.9659 -1.2468 C 0 0 0 0 0 0 0.0369 1.2229 -0.7893 C 0 0 0 0 0 0 1.1501 1.9388 -0.3178 C 0 0 0 0 0 0 2.3611 1.4298 0.1616 N 0 0 0 0 0 0 3.1917 2.4191 0.5106 C 0 0 0 0 0 0 4.3231 2.2740 0.9659 O 0 0 0 0 0 0 3.2598 9.2633 -2.1379 H 0 0 0 0 0 0 2.7354 10.9118 -1.8458 H 0 0 0 0 0 0 3.9015 10.1603 -0.7735 H 0 0 0 0 0 0 -0.6779 11.4396 -0.3141 H 0 0 0 0 0 0 1.2791 5.8688 0.2398 H 0 0 0 0 0 0 0.0821 5.1592 -0.7758 H 0 0 0 0 0 0 -1.9044 3.9320 -1.6002 H 0 0 0 0 0 0 -1.9462 1.4482 -1.6195 H 0 0 0 0 0 0 0.0274 0.1423 -0.8082 H 0 0 0 0 0 0 2.5823 0.4480 0.2263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 M END > ZINC00179236 > 30.5305 > 0.000109654 > 1 > ZINC00179236-154 $$$$ ZINC00182567 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.8935 -0.0191 1.8978 C 0 0 0 0 0 0 0.9737 -0.6878 0.8891 C 0 0 0 0 0 0 0.8826 -2.0992 0.8891 C 0 0 0 0 0 0 0.0493 -2.7641 -0.0312 C 0 0 0 0 0 0 -0.6913 -2.0054 -0.9584 C 0 0 0 0 0 0 -0.6245 -0.5999 -0.9735 C 0 0 0 0 0 0 0.2132 0.0604 -0.0515 C 0 0 0 0 0 0 0.2599 1.8620 -0.1181 S 0 0 0 0 0 0 1.6445 2.3390 -0.0115 O 0 0 0 0 0 0 -0.6093 2.3140 -1.2121 O 0 0 0 0 0 0 -0.5324 2.3211 1.3132 N 0 0 0 0 0 0 -1.5694 -2.6941 -1.9175 C 0 0 0 0 0 0 -1.4339 -2.5982 -3.3953 C 0 0 0 0 0 0 -0.3974 -1.8570 -4.0103 C 0 0 0 0 0 0 -0.3057 -1.7888 -5.4144 C 0 0 0 0 0 0 -1.2427 -2.4650 -6.2179 C 0 0 0 0 0 0 -2.2705 -3.2165 -5.6172 C 0 0 0 0 0 0 -2.3669 -3.2885 -4.2103 C 0 0 0 0 0 0 -3.4464 -4.1022 -3.5541 C 0 0 0 0 0 0 -4.2945 -4.7166 -4.1960 O 0 0 0 0 0 0 -3.4024 -4.1071 -2.2085 N 0 0 0 0 0 0 -4.1015 -4.6451 -1.7196 H 0 0 0 0 0 0 -2.5054 -3.4308 -1.4052 N 0 0 0 0 0 0 1.3703 0.7586 2.4537 H 0 0 0 0 0 0 2.2786 -0.7357 2.6234 H 0 0 0 0 0 0 2.7481 0.4329 1.3935 H 0 0 0 0 0 0 1.4537 -2.6828 1.5973 H 0 0 0 0 0 0 -0.0182 -3.8434 -0.0235 H 0 0 0 0 0 0 -1.2068 -0.0297 -1.6832 H 0 0 0 0 0 0 -1.5308 2.1644 1.1962 H 0 0 0 0 0 0 -0.3428 3.3076 1.4747 H 0 0 0 0 0 0 0.3397 -1.3355 -3.4181 H 0 0 0 0 0 0 0.4866 -1.2171 -5.8761 H 0 0 0 0 0 0 -1.1713 -2.4123 -7.2951 H 0 0 0 0 0 0 -2.9855 -3.7425 -6.2350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC00182567 > 13.9206 > 0.000125088 > 1 > ZINC00182567-155 $$$$ ZINC00182567 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.8803 -0.0228 1.9226 C 0 0 0 0 0 0 0.9690 -0.6770 0.8971 C 0 0 0 0 0 0 0.8549 -2.0836 0.8877 C 0 0 0 0 0 0 0.0239 -2.7267 -0.0495 C 0 0 0 0 0 0 -0.7073 -1.9843 -1.0010 C 0 0 0 0 0 0 -0.5991 -0.5777 -0.9840 C 0 0 0 0 0 0 0.2314 0.0770 -0.0520 C 0 0 0 0 0 0 0.2982 1.8787 -0.1187 S 0 0 0 0 0 0 1.6861 2.3401 0.0121 O 0 0 0 0 0 0 -0.5442 2.3404 -1.2298 O 0 0 0 0 0 0 -0.5143 2.3466 1.2985 N 0 0 0 0 0 0 -1.5801 -2.6650 -1.9763 C 0 0 0 0 0 0 -1.4274 -2.5748 -3.3849 C 0 0 0 0 0 0 -0.3844 -1.8442 -4.0064 C 0 0 0 0 0 0 -0.2972 -1.7879 -5.4113 C 0 0 0 0 0 0 -1.2452 -2.4599 -6.2062 C 0 0 0 0 0 0 -2.2807 -3.2005 -5.6012 C 0 0 0 0 0 0 -2.3701 -3.2651 -4.1879 C 0 0 0 0 0 0 -3.3783 -4.0019 -3.5209 C 0 0 0 0 0 0 -4.2980 -4.7129 -4.2310 O 0 0 0 0 0 0 -3.4574 -4.0522 -2.1746 N 0 0 0 0 0 0 -4.0390 -4.8025 -5.1300 H 0 0 0 0 0 0 -2.5746 -3.3943 -1.4164 N 0 0 0 0 0 0 1.3577 0.7606 2.4708 H 0 0 0 0 0 0 2.2424 -0.7466 2.6530 H 0 0 0 0 0 0 2.7494 0.4186 1.4340 H 0 0 0 0 0 0 1.4023 -2.6812 1.6029 H 0 0 0 0 0 0 -0.0620 -3.8047 -0.0384 H 0 0 0 0 0 0 -1.1643 0.0055 -1.6965 H 0 0 0 0 0 0 -1.5095 2.1744 1.1753 H 0 0 0 0 0 0 -0.3388 3.3371 1.4509 H 0 0 0 0 0 0 0.3561 -1.3269 -3.4146 H 0 0 0 0 0 0 0.4976 -1.2253 -5.8823 H 0 0 0 0 0 0 -1.1742 -2.4045 -7.2841 H 0 0 0 0 0 0 -2.9974 -3.6945 -6.2363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 M END > ZINC00182567 > 19.9145 > 7.47502e-05 > 1 > ZINC00182567-156 $$$$ ZINC00183763 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.5057 -0.5798 0.5932 C 0 0 0 0 0 0 -2.2790 0.0032 0.1878 O 0 0 0 0 0 0 -1.1844 -0.8946 0.3184 C 0 0 0 0 0 0 0.0459 -0.1598 -0.1082 C 0 0 0 0 0 0 1.3465 -0.5574 -0.2531 C 0 0 0 0 0 0 2.0189 0.6158 -0.6637 C 0 0 0 0 0 0 1.2391 1.6742 -0.7845 N 0 0 0 0 0 0 0.0291 1.1797 -0.4390 N 0 0 0 0 0 0 -0.8126 1.7433 -0.4231 H 0 0 0 0 0 0 3.3630 0.7033 -0.9066 O 0 0 0 0 0 0 4.1161 -0.4127 -0.5939 C 0 0 0 0 0 0 3.5744 -1.5962 -0.1812 C 0 0 0 0 0 0 2.0638 -1.8637 -0.0737 C 0 0 1 0 0 0 1.8262 -2.5163 -0.9145 H 0 0 0 0 0 0 1.6276 -2.5761 1.2043 C 0 0 0 0 0 0 1.0736 -3.8704 1.1582 C 0 0 0 0 0 0 0.6818 -4.4813 2.3603 C 0 0 0 0 0 0 0.8652 -3.7793 3.5634 C 0 0 0 0 0 0 1.3924 -2.5423 3.6172 N 0 0 0 0 0 0 1.7717 -1.9597 2.4648 C 0 0 0 0 0 0 4.4195 -2.7122 0.1117 C 0 0 0 0 0 0 5.1253 -3.6085 0.3159 N 0 0 0 0 0 0 5.4712 -0.1658 -0.7492 N 0 0 0 0 0 0 -3.7469 -1.4550 -0.0117 H 0 0 0 0 0 0 -3.4745 -0.8772 1.6424 H 0 0 0 0 0 0 -4.3128 0.1432 0.4738 H 0 0 0 0 0 0 -1.3315 -1.7770 -0.3060 H 0 0 0 0 0 0 -1.0815 -1.2264 1.3529 H 0 0 0 0 0 0 0.9476 -4.3901 0.2195 H 0 0 0 0 0 0 0.2562 -5.4740 2.3668 H 0 0 0 0 0 0 0.5771 -4.2210 4.5060 H 0 0 0 0 0 0 2.1932 -0.9685 2.5484 H 0 0 0 0 0 0 5.7976 0.7519 -1.0236 H 0 0 0 0 0 0 6.1959 -0.8361 -0.5252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 21 22 3 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00183763 > 13_R_5_12_15_14 > 27.4137 > 0.000102174 > 1 > 13_R_5_12_15_14 > 13_R_5_12_15_14 > ZINC00183763-157 $$$$ ZINC00183768 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.1943 1.1916 -0.5544 C 0 0 0 0 0 0 0.0472 -0.1633 -0.1645 O 0 0 0 0 0 0 -1.2916 -0.6224 -0.2993 C 0 0 0 0 0 0 -1.3113 -2.0602 0.1108 C 0 0 0 0 0 0 -2.3321 -2.9602 0.2462 C 0 0 0 0 0 0 -1.6858 -4.1529 0.6425 C 0 0 0 0 0 0 -0.3756 -4.0458 0.7634 N 0 0 0 0 0 0 -0.1619 -2.7524 0.4327 N 0 0 0 0 0 0 0.7595 -2.3315 0.4208 H 0 0 0 0 0 0 -2.3164 -5.3457 0.8722 O 0 0 0 0 0 0 -3.6618 -5.3977 0.5601 C 0 0 0 0 0 0 -4.3855 -4.3108 0.1605 C 0 0 0 0 0 0 -3.8207 -2.8834 0.0689 C 0 0 2 0 0 0 -4.2507 -2.3484 0.9164 H 0 0 0 0 0 0 -4.1992 -2.1236 -1.2001 C 0 0 0 0 0 0 -5.0103 -0.9734 -1.1401 C 0 0 0 0 0 0 -5.3258 -0.3055 -2.3343 C 0 0 0 0 0 0 -4.8255 -0.8161 -3.5438 C 0 0 0 0 0 0 -4.0490 -1.9133 -3.6108 N 0 0 0 0 0 0 -3.7512 -2.5551 -2.4660 C 0 0 0 0 0 0 -5.7792 -4.4412 -0.1327 C 0 0 0 0 0 0 -6.9126 -4.5695 -0.3375 N 0 0 0 0 0 0 -4.1626 -6.6825 0.7010 N 0 0 0 0 0 0 1.2333 1.4978 -0.4323 H 0 0 0 0 0 0 -0.0762 1.3331 -1.6018 H 0 0 0 0 0 0 -0.4237 1.8491 0.0587 H 0 0 0 0 0 0 -1.9650 -0.0414 0.3325 H 0 0 0 0 0 0 -1.6289 -0.5240 -1.3324 H 0 0 0 0 0 0 -5.3858 -0.6044 -0.1967 H 0 0 0 0 0 0 -5.9475 0.5776 -2.3300 H 0 0 0 0 0 0 -5.0510 -0.3282 -4.4806 H 0 0 0 0 0 0 -3.1286 -3.4330 -2.5602 H 0 0 0 0 0 0 -5.1137 -6.9450 0.4747 H 0 0 0 0 0 0 -3.5524 -7.4450 0.9661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 21 22 3 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00183768 > 13_S_5_12_15_14 > 27.4137 > 5.26411e-05 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC00183768-158 $$$$ ZINC00187808 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.5643 1.0548 -0.0262 C 0 0 0 0 0 0 -1.1952 1.6992 -0.0285 C 0 0 0 0 0 0 -0.0404 1.0344 -0.1862 C 0 0 0 0 0 0 1.2011 1.7657 -0.1611 C 0 0 0 0 0 0 1.2019 3.1005 0.0443 C 0 0 0 0 0 0 -0.0934 3.8383 0.1625 C 0 0 0 0 0 0 -0.1602 5.0642 0.2454 O 0 0 0 0 0 0 -1.2347 3.0657 0.1413 O 0 0 0 0 0 0 2.4886 3.9181 0.1010 C 0 0 2 0 0 0 2.4033 4.7103 -0.6446 H 0 0 0 0 0 0 3.6697 3.0602 -0.3218 C 0 0 0 0 0 0 3.5594 1.7270 -0.5198 C 0 0 0 0 0 0 2.3663 1.0632 -0.3653 O 0 0 0 0 0 0 4.5813 0.8745 -0.8913 N 0 0 0 0 0 0 4.9048 3.7492 -0.5227 C 0 0 0 0 0 0 5.9157 4.2783 -0.7220 N 0 0 0 0 0 0 2.7256 4.5520 1.4686 C 0 0 0 0 0 0 3.0161 3.7411 2.5887 C 0 0 0 0 0 0 3.2367 4.3273 3.8497 C 0 0 0 0 0 0 3.1633 5.7250 3.9995 C 0 0 0 0 0 0 2.8667 6.5374 2.8899 C 0 0 0 0 0 0 2.6507 5.9531 1.6259 C 0 0 0 0 0 0 2.7876 7.8886 3.0486 O 0 0 0 0 0 0 -2.6243 0.2891 0.7476 H 0 0 0 0 0 0 -3.3415 1.7954 0.1664 H 0 0 0 0 0 0 -2.7678 0.5896 -0.9910 H 0 0 0 0 0 0 -0.0364 -0.0379 -0.3206 H 0 0 0 0 0 0 4.4216 -0.1177 -1.0023 H 0 0 0 0 0 0 5.5371 1.1791 -1.0302 H 0 0 0 0 0 0 3.0714 2.6662 2.4872 H 0 0 0 0 0 0 3.4610 3.7067 4.7047 H 0 0 0 0 0 0 3.3300 6.1756 4.9672 H 0 0 0 0 0 0 2.4151 6.5756 0.7751 H 0 0 0 0 0 0 2.5319 8.3438 2.2616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 3 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00187808 > 9_S_5_11_17_10 > 31.3683 > 7.38875e-05 > 1 > 9_S_5_11_17_10 > 9_S_5_11_17_10 > ZINC00187808-159 $$$$ ZINC00192506 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.4217 -0.0214 0.0105 C 0 0 0 0 0 0 2.4106 1.3888 0.0425 C 0 0 0 0 0 0 1.1918 2.1063 0.0474 C 0 0 0 0 0 0 -0.0207 1.3813 0.0211 C 0 0 0 0 0 0 -0.0050 -0.0256 -0.0097 C 0 0 0 0 0 0 1.2174 -0.7600 -0.0172 C 0 0 0 0 0 0 0.8969 -2.1541 -0.0556 C 0 0 0 0 0 0 -0.4699 -2.2373 -0.0743 C 0 0 0 0 0 0 -1.0277 -0.9640 -0.0371 N 0 0 0 0 0 0 -2.4538 -0.6703 -0.0452 C 0 0 1 0 0 0 -2.6089 0.2062 0.5874 H 0 0 0 0 0 0 -2.9992 -0.4289 -1.4747 C 0 0 2 0 0 0 -2.5434 0.4873 -1.8538 H 0 0 0 0 0 0 -4.5287 -0.2486 -1.4310 C 0 0 2 0 0 0 -4.7679 0.7335 -1.0194 H 0 0 0 0 0 0 -5.2247 -1.3419 -0.6046 C 0 0 2 0 0 0 -6.2685 -1.0727 -0.4334 H 0 0 0 0 0 0 -4.5220 -1.5605 0.7445 C 0 0 0 0 0 0 -3.1273 -1.7539 0.5320 O 0 0 0 0 0 0 -5.2091 -2.5514 -1.3422 O 0 0 0 0 0 0 -5.0449 -0.3655 -2.7441 O 0 0 0 0 0 0 -2.6622 -1.4605 -2.3866 O 0 0 0 0 0 0 1.1810 3.5852 0.0800 N 0 3 0 0 0 0 0.0917 4.1515 0.0850 O 0 0 0 0 0 0 2.2569 4.1738 0.1018 O 0 5 0 0 0 0 3.3635 -0.5501 0.0048 H 0 0 0 0 0 0 3.3476 1.9290 0.0620 H 0 0 0 0 0 0 -0.9561 1.9173 0.0237 H 0 0 0 0 0 0 1.6013 -2.9725 -0.0755 H 0 0 0 0 0 0 -1.1103 -3.1079 -0.1173 H 0 0 0 0 0 0 -4.6781 -0.7039 1.4021 H 0 0 0 0 0 0 -4.9349 -2.4298 1.2577 H 0 0 0 0 0 0 -4.2892 -2.7925 -1.4258 H 0 0 0 0 0 0 -5.3802 -1.2608 -2.7708 H 0 0 0 0 0 0 -3.1314 -1.2447 -3.1841 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00192506 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 36.1699 > 7.58613e-05 > 1 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > ZINC00192506-160 $$$$ ZINC00193402 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3268 3.3867 0.9558 C 0 0 0 0 0 0 0.3484 4.4944 1.5025 C 0 0 0 0 0 0 1.7034 4.3802 1.8674 C 0 0 0 0 0 0 2.3768 3.1574 1.6917 C 0 0 0 0 0 0 1.7021 2.0520 1.1369 C 0 0 0 0 0 0 0.3501 2.1624 0.7476 C 0 0 0 0 0 0 -0.3249 0.9876 0.1606 C 0 0 0 0 0 0 -1.0896 0.9857 -0.8786 N 0 0 0 0 0 0 -1.2412 2.1192 -1.6093 N 0 0 0 0 0 0 -2.1124 2.2618 -2.6218 C 0 0 0 0 0 0 -2.8345 1.3527 -3.0286 O 0 0 0 0 0 0 -2.1802 3.6344 -3.2939 C 0 0 0 0 0 0 -2.4828 4.6611 -2.2500 C 0 0 0 0 0 0 -1.5202 5.3373 -1.6060 N 0 0 0 0 0 0 -2.0338 6.2045 -0.6536 N 0 0 0 0 0 0 -3.3662 6.1728 -0.6212 C 0 0 0 0 0 0 -4.1231 5.0656 -1.7515 S 0 0 0 0 0 0 -4.1145 6.9471 0.2384 N 0 0 0 0 0 0 2.3698 5.4455 2.3929 O 0 0 0 0 0 0 -1.3717 3.4884 0.6986 H 0 0 0 0 0 0 -0.1871 5.4238 1.6331 H 0 0 0 0 0 0 3.4151 3.0695 1.9779 H 0 0 0 0 0 0 2.2353 1.1221 1.0003 H 0 0 0 0 0 0 -0.1478 0.0298 0.6512 H 0 0 0 0 0 0 -0.6824 2.9098 -1.3132 H 0 0 0 0 0 0 -1.2324 3.8610 -3.7823 H 0 0 0 0 0 0 -2.9610 3.6437 -4.0546 H 0 0 0 0 0 0 -3.6505 7.7162 0.6969 H 0 0 0 0 0 0 -5.1001 7.0636 0.0609 H 0 0 0 0 0 0 1.8526 6.2357 2.4266 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00193402 > -9.44434 > 9.51674e-05 > 1 > ZINC00193402-161 $$$$ ZINC00193405 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.5659 -5.4330 -5.5061 C 0 0 0 0 0 0 2.4504 -6.2166 -6.6711 C 0 0 0 0 0 0 1.3014 -7.0045 -6.8769 C 0 0 0 0 0 0 0.2715 -7.0074 -5.9186 C 0 0 0 0 0 0 0.3875 -6.2238 -4.7537 C 0 0 0 0 0 0 1.5351 -5.4300 -4.5370 C 0 0 0 0 0 0 1.6295 -4.6212 -3.3114 C 0 0 0 0 0 0 2.6470 -3.8774 -3.0596 N 0 0 0 0 0 0 2.6269 -3.1768 -1.9020 N 0 0 0 0 0 0 3.5823 -2.3094 -1.5262 C 0 0 0 0 0 0 4.5909 -2.0832 -2.1939 O 0 0 0 0 0 0 3.3965 -1.5986 -0.1830 C 0 0 0 0 0 0 2.0401 -0.9701 -0.1459 C 0 0 0 0 0 0 0.9465 -1.6428 0.2424 N 0 0 0 0 0 0 -0.1998 -0.8667 0.1707 N 0 0 0 0 0 0 0.0630 0.3702 -0.2524 C 0 0 0 0 0 0 1.7466 0.7012 -0.6177 S 0 0 0 0 0 0 -0.9090 1.3351 -0.4040 N 0 0 0 0 0 0 1.1762 -7.7671 -7.9989 O 0 0 0 0 0 0 3.4535 -4.8327 -5.3611 H 0 0 0 0 0 0 3.2501 -6.2028 -7.3967 H 0 0 0 0 0 0 -0.6094 -7.6124 -6.0780 H 0 0 0 0 0 0 -0.4136 -6.2385 -4.0291 H 0 0 0 0 0 0 0.7966 -4.6684 -2.6074 H 0 0 0 0 0 0 1.8085 -3.2963 -1.3182 H 0 0 0 0 0 0 4.1599 -0.8308 -0.0559 H 0 0 0 0 0 0 3.5005 -2.3121 0.6343 H 0 0 0 0 0 0 -1.8751 1.0506 -0.3493 H 0 0 0 0 0 0 -0.7101 2.1735 -0.9268 H 0 0 0 0 0 0 1.9133 -7.7059 -8.5865 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00193405 > -12.4745 > 0.000136926 > 1 > ZINC00193405-162 $$$$ ZINC00197554 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.3496 8.7788 -0.1111 C 0 0 0 0 0 0 -5.4227 7.6228 0.1081 C 0 0 0 0 0 0 -4.0154 7.5645 -0.1164 C 0 0 0 0 0 0 -3.6989 6.2873 0.2431 C 0 0 0 0 0 0 -4.8485 5.6604 0.6643 N 0 0 0 0 0 0 -4.9209 4.7314 1.0526 H 0 0 0 0 0 0 -5.9156 6.4799 0.5760 N 0 0 0 0 0 0 -2.3415 5.6984 0.1917 C 0 0 0 0 0 0 -1.3427 6.4177 0.1757 O 0 0 0 0 0 0 -2.2879 4.3595 0.1021 N 0 0 0 0 0 0 -1.1351 3.6471 0.0692 N 0 0 0 0 0 0 -1.2264 2.3729 -0.0721 C 0 0 0 0 0 0 -0.0386 1.5066 -0.1209 C 0 0 0 0 0 0 1.2724 2.0350 -0.0252 C 0 0 0 0 0 0 2.3954 1.1836 -0.0747 C 0 0 0 0 0 0 2.2108 -0.2041 -0.2203 C 0 0 0 0 0 0 0.9134 -0.7307 -0.3154 C 0 0 0 0 0 0 -0.2105 0.1125 -0.2672 C 0 0 0 0 0 0 0.7905 -2.0762 -0.4546 O 0 0 0 0 0 0 3.2669 -1.0688 -0.2732 O 0 0 0 0 0 0 -6.8328 9.0725 0.8206 H 0 0 0 0 0 0 -5.8149 9.6460 -0.4976 H 0 0 0 0 0 0 -7.1310 8.5218 -0.8262 H 0 0 0 0 0 0 -3.3420 8.3262 -0.4820 H 0 0 0 0 0 0 -3.1408 3.8335 0.0141 H 0 0 0 0 0 0 -2.2048 1.8974 -0.1612 H 0 0 0 0 0 0 1.4250 3.0999 0.0864 H 0 0 0 0 0 0 3.3856 1.6080 -0.0001 H 0 0 0 0 0 0 -1.1972 -0.3203 -0.3432 H 0 0 0 0 0 0 1.6797 -2.4138 -0.4605 H 0 0 0 0 0 0 4.1054 -0.6371 -0.2050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00197554 > -2.37269 > 0.00010024 > 1 > ZINC00197554-163 $$$$ ZINC00197554 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.3310 8.8533 0.1545 C 0 0 0 0 0 0 -5.4060 7.6851 0.1188 C 0 0 0 0 0 0 -4.0429 7.6189 0.0542 C 0 0 0 0 0 0 -3.7523 6.2230 0.0504 C 0 0 0 0 0 0 -4.8560 5.4791 0.1084 N 0 0 0 0 0 0 -6.8269 6.1025 0.1980 H 0 0 0 0 0 0 -5.8555 6.3835 0.1496 N 0 0 0 0 0 0 -2.3347 5.7248 -0.0137 C 0 0 0 0 0 0 -1.3702 6.4909 -0.0652 O 0 0 0 0 0 0 -2.2508 4.3890 -0.0080 N 0 0 0 0 0 0 -1.0981 3.6765 -0.0579 N 0 0 0 0 0 0 -1.2009 2.3957 -0.0438 C 0 0 0 0 0 0 -0.0223 1.5172 -0.0937 C 0 0 0 0 0 0 1.2927 2.0400 -0.1602 C 0 0 0 0 0 0 2.4072 1.1775 -0.2072 C 0 0 0 0 0 0 2.2099 -0.2160 -0.1877 C 0 0 0 0 0 0 0.9086 -0.7373 -0.1218 C 0 0 0 0 0 0 -0.2070 0.1172 -0.0747 C 0 0 0 0 0 0 0.7747 -2.0890 -0.1057 O 0 0 0 0 0 0 3.2579 -1.0912 -0.2314 O 0 0 0 0 0 0 -6.9262 8.8508 1.0678 H 0 0 0 0 0 0 -5.7741 9.7900 0.1211 H 0 0 0 0 0 0 -7.0105 8.8381 -0.6978 H 0 0 0 0 0 0 -3.3364 8.4357 0.0146 H 0 0 0 0 0 0 -3.1270 3.8866 0.0374 H 0 0 0 0 0 0 -2.1843 1.9242 0.0066 H 0 0 0 0 0 0 1.4539 3.1092 -0.1756 H 0 0 0 0 0 0 3.4005 1.5980 -0.2576 H 0 0 0 0 0 0 -1.1977 -0.3103 -0.0244 H 0 0 0 0 0 0 1.6609 -2.4317 -0.1455 H 0 0 0 0 0 0 4.0987 -0.6611 -0.2746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00197554 > 9.05436 > 0.000155878 > 1 > ZINC00197554-164 $$$$ ZINC00198987 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4619 0.7738 0.1518 C 0 0 0 0 0 0 0.4709 1.7881 0.4374 C 0 0 0 0 0 0 1.8520 1.5309 0.3351 C 0 0 0 0 0 0 2.3131 0.2511 -0.0592 C 0 0 0 0 0 0 1.3693 -0.7609 -0.3380 C 0 0 0 0 0 0 -0.0112 -0.5018 -0.2352 C 0 0 0 0 0 0 3.6858 -0.0942 -0.1804 N 0 0 0 0 0 0 4.7993 0.7249 -0.1147 C 0 0 0 0 0 0 4.8381 1.9404 0.0608 O 0 0 0 0 0 0 5.8786 -0.0431 -0.2977 O 0 0 0 0 0 0 7.1730 0.5373 -0.2520 C 0 0 2 0 0 0 7.5285 1.2035 -1.5927 C 0 0 0 0 0 0 8.9271 1.6164 -1.6029 N 0 0 0 0 0 0 9.9570 0.8213 -1.1018 C 0 0 0 0 0 0 11.2016 0.8782 -1.4460 N 0 0 0 0 0 0 11.5734 1.7494 -2.4587 N 0 3 0 0 0 0 11.7055 2.9422 -2.2022 O 0 0 0 0 0 0 11.7538 1.2988 -3.5840 O 0 5 0 0 0 0 9.5571 -0.0584 -0.1049 N 0 0 0 0 0 0 8.1979 -0.5771 -0.0029 C 0 0 0 0 0 0 -1.5208 0.9741 0.2313 H 0 0 0 0 0 0 0.1289 2.7677 0.7380 H 0 0 0 0 0 0 2.5329 2.3343 0.5701 H 0 0 0 0 0 0 1.6948 -1.7465 -0.6368 H 0 0 0 0 0 0 -0.7249 -1.2828 -0.4535 H 0 0 0 0 0 0 3.9017 -1.0598 -0.3645 H 0 0 0 0 0 0 7.2366 1.2671 0.5576 H 0 0 0 0 0 0 7.3627 0.5093 -2.4175 H 0 0 0 0 0 0 6.8936 2.0726 -1.7685 H 0 0 0 0 0 0 9.1123 2.4336 -2.1730 H 0 0 0 0 0 0 10.2531 -0.6005 0.3894 H 0 0 0 0 0 0 8.0467 -1.0159 0.9835 H 0 0 0 0 0 0 8.0739 -1.3758 -0.7354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00198987 > -1.04087 > 5.10648e-05 > 1 > 11_S_10_12_20_27 > 11_S_10_12_20_27 > ZINC00198987-165 $$$$ ZINC00201190 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0307 -0.1710 -0.3437 C 0 0 0 0 0 0 -0.4272 1.1573 -0.2469 C 0 0 0 0 0 0 0.4553 2.1803 0.1449 C 0 0 0 0 0 0 1.7956 1.8731 0.4417 C 0 0 0 0 0 0 2.2565 0.5456 0.3455 C 0 0 0 0 0 0 1.3752 -0.4889 -0.0544 C 0 0 0 0 0 0 1.7560 -1.8521 -0.1687 N 0 0 0 0 0 0 3.0222 -2.4088 -0.1163 C 0 0 0 0 0 0 4.0964 -1.8329 0.0382 O 0 0 0 0 0 0 2.8928 -3.7286 -0.2856 O 0 0 0 0 0 0 4.0423 -4.5605 -0.2475 C 0 0 2 0 0 0 4.7784 -4.5501 -1.5987 C 0 0 0 0 0 0 5.8342 -5.5559 -1.6128 N 0 0 0 0 0 0 5.6662 -6.8399 -1.0962 C 0 0 0 0 0 0 6.3315 -7.8936 -1.4394 N 0 0 0 0 0 0 7.2573 -7.7916 -2.4665 N 0 3 0 0 0 0 8.3603 -7.3080 -2.2308 O 0 0 0 0 0 0 6.9405 -8.1838 -3.5835 O 0 5 0 0 0 0 4.7186 -6.9219 -0.0848 N 0 0 0 0 0 0 3.5920 -6.0022 0.0230 C 0 0 0 0 0 0 -0.1062 3.8062 0.2639 Cl 0 0 0 0 0 0 -0.6630 -0.9415 -0.6464 H 0 0 0 0 0 0 -1.4564 1.3941 -0.4726 H 0 0 0 0 0 0 2.4723 2.6579 0.7459 H 0 0 0 0 0 0 3.2896 0.3524 0.5903 H 0 0 0 0 0 0 1.0251 -2.5230 -0.3405 H 0 0 0 0 0 0 4.7178 -4.2432 0.5494 H 0 0 0 0 0 0 4.0830 -4.7619 -2.4119 H 0 0 0 0 0 0 5.2121 -3.5681 -1.7910 H 0 0 0 0 0 0 6.6268 -5.3152 -2.1969 H 0 0 0 0 0 0 4.6034 -7.7907 0.4198 H 0 0 0 0 0 0 3.1500 -6.0802 1.0165 H 0 0 0 0 0 0 2.8280 -6.3014 -0.6959 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00201190 > -5.50778 > 9.40712e-05 > 1 > 11_S_10_12_20_27 > 11_S_10_12_20_27 > ZINC00201190-166 $$$$ ZINC00207027 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.0801 1.6655 -0.1259 C 0 0 0 0 0 0 -0.6832 1.8364 1.2594 C 0 0 0 0 0 0 0.0591 1.6697 2.4616 C 0 0 0 0 0 0 -0.6346 1.8618 3.6804 C 0 0 0 0 0 0 -1.9982 2.2157 3.7027 C 0 0 0 0 0 0 -2.9371 2.4729 4.7953 C 0 0 0 0 0 0 -4.2320 2.7989 4.2914 C 0 0 0 0 0 0 -5.2314 3.0695 5.2260 C 0 0 0 0 0 0 -4.9750 3.0203 6.5354 N 0 0 0 0 0 0 -3.7384 2.7017 6.8777 C 0 0 0 0 0 0 -2.6902 2.4297 6.1126 N 0 0 0 0 0 0 -3.4983 2.6523 8.2107 N 0 0 0 0 0 0 -6.4776 3.3893 4.8699 N 0 0 0 0 0 0 -4.3086 2.7953 2.5304 S 0 0 0 0 0 0 -2.6093 2.3545 2.4254 C 0 0 0 0 0 0 -1.9916 2.1760 1.2254 N 0 0 0 0 0 0 1.5041 1.2767 2.4899 C 0 0 0 0 0 0 2.1235 0.8324 1.5267 O 0 0 0 0 0 0 2.2635 1.4521 3.8021 C 0 0 0 0 0 0 0.2195 0.6298 -0.2864 H 0 0 0 0 0 0 0.7927 2.3065 -0.2496 H 0 0 0 0 0 0 -0.7935 1.9275 -0.9082 H 0 0 0 0 0 0 -0.1450 1.7379 4.6345 H 0 0 0 0 0 0 -2.5337 2.6594 8.4944 H 0 0 0 0 0 0 -4.1836 3.0844 8.8068 H 0 0 0 0 0 0 -7.1860 3.4635 5.5825 H 0 0 0 0 0 0 -6.7785 3.3221 3.9108 H 0 0 0 0 0 0 2.1024 2.4489 4.2117 H 0 0 0 0 0 0 1.9440 0.7078 4.5311 H 0 0 0 0 0 0 3.3328 1.3239 3.6331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 16 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00207027 > -135.471 > 7.64625e-05 > 1 > ZINC00207027-167 $$$$ ZINC00207027 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0827 1.6049 -0.1285 C 0 0 0 0 0 0 -0.6769 1.7952 1.2588 C 0 0 0 0 0 0 0.0690 1.6343 2.4575 C 0 0 0 0 0 0 -0.6097 1.8397 3.6807 C 0 0 0 0 0 0 -1.9747 2.2068 3.7185 C 0 0 0 0 0 0 -2.9260 2.4785 4.8036 C 0 0 0 0 0 0 -4.2080 2.8158 4.2936 C 0 0 0 0 0 0 -5.2141 3.1021 5.2110 C 0 0 0 0 0 0 -4.9677 3.0557 6.5266 N 0 0 0 0 0 0 -3.7537 2.7338 6.9525 C 0 0 0 0 0 0 -3.5592 2.7029 8.3066 N 0 0 0 0 0 0 -6.4535 3.4304 4.8354 N 0 0 0 0 0 0 -4.2790 2.8053 2.5340 S 0 0 0 0 0 0 -2.5867 2.3446 2.4375 C 0 0 0 0 0 0 -1.9799 2.1522 1.2380 N 0 0 0 0 0 0 1.5040 1.2120 2.4691 C 0 0 0 0 0 0 2.0475 0.5880 1.5639 O 0 0 0 0 0 0 2.3406 1.5938 3.6863 C 0 0 0 0 0 0 0.1594 0.5558 -0.2995 H 0 0 0 0 0 0 0.8255 2.1957 -0.2487 H 0 0 0 0 0 0 -0.7800 1.9136 -0.9085 H 0 0 0 0 0 0 -0.0969 1.7074 4.6210 H 0 0 0 0 0 0 -2.6951 2.3905 8.7183 H 0 0 0 0 0 0 -4.3479 2.8733 8.9149 H 0 0 0 0 0 0 -7.1743 3.6378 5.5101 H 0 0 0 0 0 0 -6.7125 3.4856 3.8603 H 0 0 0 0 0 0 2.1333 2.6177 3.9957 H 0 0 0 0 0 0 2.1423 0.9159 4.5156 H 0 0 0 0 0 0 3.4007 1.5244 3.4400 H 0 0 0 0 0 0 -2.7421 2.4491 6.1306 N 0 3 0 0 0 0 -1.8133 2.2077 6.4789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 15 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 2 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00207027 > -92.617 > 3.21602e-05 > 1 > ZINC00207027-168 $$$$ ZINC00207034 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.1688 2.6917 -3.1962 C 0 0 0 0 0 0 -1.0744 3.6636 -2.4981 C 0 0 0 0 0 0 -1.2787 3.8514 -1.0950 C 0 0 0 0 0 0 -2.2062 4.8385 -1.0673 C 0 0 0 0 0 0 -2.5219 5.2244 -2.3385 N 0 0 0 0 0 0 -3.1830 5.9406 -2.6060 H 0 0 0 0 0 0 -1.8154 4.4960 -3.2322 N 0 0 0 0 0 0 -2.7039 5.3587 0.0814 O 0 0 0 0 0 0 -2.1226 4.9833 1.2757 C 0 0 0 0 0 0 -1.1683 4.0159 1.3469 C 0 0 0 0 0 0 -0.7254 3.1903 0.1396 C 0 0 2 0 0 0 0.7678 2.9464 0.0478 C 0 0 0 0 0 0 1.8048 3.8930 -0.0407 C 0 0 0 0 0 0 3.1322 3.4167 -0.1237 C 0 0 0 0 0 0 3.4021 2.0260 -0.1176 C 0 0 0 0 0 0 2.3510 1.0848 -0.0311 C 0 0 0 0 0 0 1.0408 1.5846 0.0491 C 0 0 0 0 0 0 -0.1601 0.8818 0.1356 N 0 0 0 0 0 0 -1.1985 1.7227 0.2001 C 0 0 0 0 0 0 -2.3712 1.3826 0.3250 O 0 0 0 0 0 0 4.1550 4.2971 -0.2126 F 0 0 0 0 0 0 -0.5687 3.6473 2.5881 C 0 0 0 0 0 0 -0.0949 3.3647 3.6068 N 0 0 0 0 0 0 -2.6104 5.7197 2.3420 N 0 0 0 0 0 0 -0.3867 1.6682 -2.8933 H 0 0 0 0 0 0 -0.2827 2.7454 -4.2794 H 0 0 0 0 0 0 0.8761 2.8963 -2.9644 H 0 0 0 0 0 0 1.5974 4.9530 -0.0519 H 0 0 0 0 0 0 4.4255 1.6868 -0.1806 H 0 0 0 0 0 0 2.5554 0.0239 -0.0271 H 0 0 0 0 0 0 -0.2313 -0.1230 0.1749 H 0 0 0 0 0 0 -3.3735 6.3707 2.2143 H 0 0 0 0 0 0 -2.3658 5.5282 3.3056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 22 23 3 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC00207034 > 11_R_19_3_10_12 > 25.3452 > 0.000100519 > 1 > 11_R_19_3_10_12 > 11_R_19_3_10_12 > ZINC00207034-169 $$$$ ZINC00207038 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 3.3548 1.2346 -3.2311 C 0 0 0 0 0 0 3.9698 2.4191 -2.5447 C 0 0 0 0 0 0 4.1192 2.6670 -1.1441 C 0 0 0 0 0 0 4.7498 3.8660 -1.1282 C 0 0 0 0 0 0 4.9488 4.3107 -2.4039 N 0 0 0 0 0 0 5.3943 5.1748 -2.6799 H 0 0 0 0 0 0 4.4605 3.4124 -3.2887 N 0 0 0 0 0 0 5.0929 4.5103 0.0141 O 0 0 0 0 0 0 4.6350 4.0041 1.2138 C 0 0 0 0 0 0 3.9734 2.8179 1.2969 C 0 0 0 0 0 0 3.7646 1.8934 0.0981 C 0 0 1 0 0 0 2.3903 1.2591 0.0146 C 0 0 0 0 0 0 1.1383 1.8940 -0.0773 C 0 0 0 0 0 0 -0.0141 1.0802 -0.1508 C 0 0 0 0 0 0 0.0967 -0.3319 -0.1323 C 0 0 0 0 0 0 1.3610 -0.9579 -0.0425 C 0 0 0 0 0 0 2.4905 -0.1260 0.0281 C 0 0 0 0 0 0 3.8355 -0.4823 0.1153 N 0 0 0 0 0 0 4.6121 0.6057 0.1686 C 0 0 0 0 0 0 5.8333 0.5918 0.2913 O 0 0 0 0 0 0 -1.2350 1.6551 -0.2426 F 0 0 0 0 0 0 3.4962 2.3139 2.5435 C 0 0 0 0 0 0 3.1168 1.9243 3.5664 N 0 0 0 0 0 0 4.9106 4.8534 2.2720 N 0 0 0 0 0 0 2.2937 1.1552 -2.9966 H 0 0 0 0 0 0 3.4483 1.3071 -4.3152 H 0 0 0 0 0 0 3.8385 0.3090 -2.9209 H 0 0 0 0 0 0 1.0554 2.9709 -0.0980 H 0 0 0 0 0 0 -0.7992 -0.9323 -0.1882 H 0 0 0 0 0 0 1.4470 -2.0348 -0.0291 H 0 0 0 0 0 0 4.1722 -1.4312 0.1624 H 0 0 0 0 0 0 5.4722 5.6833 2.1359 H 0 0 0 0 0 0 4.7278 4.6123 3.2383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 22 23 3 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC00207038 > 11_S_19_3_10_12 > 25.3452 > 0.000107584 > 1 > 11_S_19_3_10_12 > 11_S_19_3_10_12 > ZINC00207038-170 $$$$ ZINC00213082 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.6154 0.8508 3.6838 C 0 0 0 0 0 0 -5.5920 0.6340 2.2923 C 0 0 0 0 0 0 -4.3920 0.8193 1.5846 C 0 0 0 0 0 0 -3.1866 1.2283 2.2362 C 0 0 0 0 0 0 -3.2437 1.4355 3.6329 C 0 0 0 0 0 0 -4.4365 1.2381 4.3653 C 0 0 0 0 0 0 -4.4381 1.4888 5.8463 C 0 0 0 0 0 0 -3.6898 2.3240 6.3530 O 0 0 0 0 0 0 -5.2418 0.6979 6.5683 N 0 0 0 0 0 0 -5.2963 0.8134 7.9565 N 0 0 0 0 0 0 -2.1586 1.3340 1.2364 C 0 0 0 0 0 0 -2.7389 0.9952 0.0504 C 0 0 0 0 0 0 -4.0705 0.6897 0.2482 N 0 0 0 0 0 0 -4.6646 0.4329 -0.5259 H 0 0 0 0 0 0 -2.1017 0.9650 -1.2407 C 0 0 0 0 0 0 -2.7959 0.6797 -2.2920 N 0 0 0 0 0 0 -2.2073 0.6794 -3.5123 N 0 0 0 0 0 0 -0.6135 1.2983 -1.2533 C 0 0 0 0 0 0 0.0717 1.1381 0.1372 C 0 0 0 0 0 0 -0.7174 1.7241 1.3329 C 0 0 0 0 0 0 -6.5479 0.7308 4.2171 H 0 0 0 0 0 0 -6.4899 0.3389 1.7706 H 0 0 0 0 0 0 -2.3519 1.7562 4.1521 H 0 0 0 0 0 0 -5.7778 -0.0257 6.1138 H 0 0 0 0 0 0 -4.3679 1.0905 8.2776 H 0 0 0 0 0 0 -5.9251 1.5779 8.1961 H 0 0 0 0 0 0 -1.1937 0.6507 -3.5348 H 0 0 0 0 0 0 -2.7377 0.2526 -4.2656 H 0 0 0 0 0 0 -0.4967 2.3282 -1.5911 H 0 0 0 0 0 0 -0.0814 0.6730 -1.9693 H 0 0 0 0 0 0 0.1977 0.0693 0.3180 H 0 0 0 0 0 0 1.0793 1.5539 0.1129 H 0 0 0 0 0 0 -0.2854 1.3829 2.2743 H 0 0 0 0 0 0 -0.6339 2.8115 1.3298 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00213082 > 16.433 > 6.18246e-05 > 1 > ZINC00213082-171 $$$$ ZINC00216899 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 10.7982 -1.0571 1.1668 C 0 0 0 0 0 0 9.9723 -1.1122 -0.1195 C 0 0 0 0 0 0 10.6158 -1.0222 -1.2992 C 0 0 0 0 0 0 9.8753 -0.9160 -2.5280 C 0 0 0 0 0 0 8.5364 -0.8249 -2.5129 C 0 0 0 0 0 0 7.7840 -0.8756 -1.2747 C 0 0 0 0 0 0 8.5316 -1.1192 -0.0679 N 0 0 0 0 0 0 7.8425 -1.4453 1.0837 C 0 0 0 0 0 0 8.3545 -1.9338 2.0930 O 0 0 0 0 0 0 6.4077 -1.1894 1.0663 C 0 0 0 0 0 0 5.7855 -0.8212 -0.0674 C 0 0 0 0 0 0 6.4967 -0.7285 -1.2566 N 0 0 0 0 0 0 4.2992 -0.5426 -0.1143 C 0 0 0 0 0 0 3.9329 1.1710 0.3413 S 0 0 0 0 0 0 2.1853 1.3235 0.2158 C 0 0 0 0 0 0 1.5809 2.5188 0.4585 N 0 0 0 0 0 0 0.3307 2.1422 0.2552 C 0 0 0 0 0 0 0.1990 0.8525 -0.0732 N 0 0 0 0 0 0 -0.6504 0.3461 -0.2721 H 0 0 0 0 0 0 1.4260 0.2803 -0.1045 N 0 0 0 0 0 0 -0.7641 2.9719 0.3628 N 0 0 0 0 0 0 10.9144 -2.0545 1.5930 H 0 0 0 0 0 0 11.7975 -0.6643 0.9766 H 0 0 0 0 0 0 10.3488 -0.4025 1.9145 H 0 0 0 0 0 0 11.6958 -0.9715 -1.3291 H 0 0 0 0 0 0 10.4045 -0.8824 -3.4694 H 0 0 0 0 0 0 8.0270 -0.7206 -3.4595 H 0 0 0 0 0 0 5.8507 -1.2794 1.9871 H 0 0 0 0 0 0 3.7697 -1.2150 0.5618 H 0 0 0 0 0 0 3.9145 -0.7329 -1.1172 H 0 0 0 0 0 0 -1.7138 2.6737 0.2065 H 0 0 0 0 0 0 -0.6221 3.9399 0.6142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00216899 > -2.38887 > 0.000112354 > 1 > ZINC00216899-172 $$$$ ZINC00216900 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.9470 5.8720 0.5966 C 0 0 0 0 0 0 -1.8913 6.0087 -0.4376 C 0 0 0 0 0 0 -2.2525 4.8867 -1.2063 C 0 0 0 0 0 0 -1.6740 3.6302 -0.9424 C 0 0 0 0 0 0 -0.7272 3.4813 0.0978 C 0 0 0 0 0 0 -0.3656 4.6173 0.8643 C 0 0 0 0 0 0 -0.1873 2.1798 0.2964 N 0 0 0 0 0 0 0.6425 1.7056 1.2403 C 0 0 0 0 0 0 1.1100 2.3744 2.1582 O 0 0 0 0 0 0 1.0136 0.2262 1.1473 C 0 0 0 0 0 0 0.2495 -0.6731 -0.2406 S 0 0 0 0 0 0 0.8469 -2.3184 -0.0925 C 0 0 0 0 0 0 0.4654 -3.2689 -0.9876 N 0 0 0 0 0 0 1.1419 -4.2856 -0.4816 C 0 0 0 0 0 0 1.8556 -3.9741 0.6058 N 0 0 0 0 0 0 2.4441 -4.5807 1.1573 H 0 0 0 0 0 0 1.6754 -2.6618 0.8876 N 0 0 0 0 0 0 1.1380 -5.5629 -0.9976 N 0 0 0 0 0 0 -2.1392 2.2736 -1.9089 Cl 0 0 0 0 0 0 -0.6644 6.7310 1.1884 H 0 0 0 0 0 0 -2.3363 6.9719 -0.6419 H 0 0 0 0 0 0 -2.9754 4.9870 -2.0024 H 0 0 0 0 0 0 0.3574 4.5583 1.6629 H 0 0 0 0 0 0 -0.4939 1.4823 -0.3709 H 0 0 0 0 0 0 2.0977 0.1459 1.0645 H 0 0 0 0 0 0 0.7302 -0.2609 2.0806 H 0 0 0 0 0 0 1.6575 -6.3309 -0.6026 H 0 0 0 0 0 0 0.5854 -5.7585 -1.8204 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00216900 > -39.969 > 5.49678e-05 > 1 > ZINC00216900-173 $$$$ ZINC00216905 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.3448 2.5800 -0.5530 C 0 0 0 0 0 0 -1.9936 2.4346 -0.9241 C 0 0 0 0 0 0 -1.0369 1.9823 0.0182 C 0 0 0 0 0 0 -1.4579 1.6958 1.3353 C 0 0 0 0 0 0 -2.8092 1.8415 1.7048 C 0 0 0 0 0 0 -3.7541 2.2822 0.7603 C 0 0 0 0 0 0 -3.3054 1.4809 3.3169 Cl 0 0 0 0 0 0 0.3468 1.8209 -0.2714 N 0 0 0 0 0 0 0.9890 1.7807 -1.4524 C 0 0 0 0 0 0 0.4426 1.8815 -2.5478 O 0 0 0 0 0 0 2.5035 1.5849 -1.4006 C 0 0 0 0 0 0 3.1868 1.3325 0.2698 S 0 0 0 0 0 0 4.9148 1.1342 0.0227 C 0 0 0 0 0 0 5.7370 0.9186 1.0845 N 0 0 0 0 0 0 6.8794 0.8393 0.4237 C 0 0 0 0 0 0 6.7521 0.9928 -0.8989 N 0 0 0 0 0 0 7.4783 0.9715 -1.5995 H 0 0 0 0 0 0 5.4453 1.1923 -1.1936 N 0 0 0 0 0 0 8.1078 0.6202 1.0072 N 0 0 0 0 0 0 -4.0670 2.9231 -1.2794 H 0 0 0 0 0 0 -1.7170 2.6832 -1.9378 H 0 0 0 0 0 0 -0.7496 1.3560 2.0765 H 0 0 0 0 0 0 -4.7901 2.3937 1.0453 H 0 0 0 0 0 0 0.9590 1.6707 0.5190 H 0 0 0 0 0 0 2.7635 0.7266 -2.0206 H 0 0 0 0 0 0 2.9809 2.4561 -1.8497 H 0 0 0 0 0 0 8.9723 0.5604 0.4925 H 0 0 0 0 0 0 8.1634 0.5082 2.0097 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00216905 > -34.1432 > 0.000249653 > 1 > ZINC00216905-174 $$$$ ZINC00216906 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.3108 -1.3188 1.3716 C 0 0 0 0 0 0 -1.0517 -1.4076 0.6892 C 0 0 0 0 0 0 -1.4686 -0.3779 -0.1963 C 0 0 0 0 0 0 -2.7373 -0.4662 -0.8187 C 0 0 0 0 0 0 -3.5766 -1.5678 -0.5774 C 0 0 0 0 0 0 -3.1633 -2.5858 0.2982 C 0 0 0 0 0 0 -1.9112 -2.5095 0.9350 C 0 0 0 0 0 0 -1.4734 -3.7830 2.0197 Cl 0 0 0 0 0 0 -0.6034 0.7365 -0.3875 N 0 0 0 0 0 0 -0.5508 1.6368 -1.3844 C 0 0 0 0 0 0 -1.3083 1.6532 -2.3513 O 0 0 0 0 0 0 0.5434 2.6983 -1.2839 C 0 0 0 0 0 0 1.7463 2.4280 0.0588 S 0 0 0 0 0 0 2.8744 3.7682 -0.0723 C 0 0 0 0 0 0 3.9235 3.8650 0.7879 N 0 0 0 0 0 0 4.4525 4.9798 0.3132 C 0 0 0 0 0 0 3.7858 5.4969 -0.7247 N 0 0 0 0 0 0 3.9999 6.3344 -1.2455 H 0 0 0 0 0 0 2.7234 4.7042 -1.0024 N 0 0 0 0 0 0 5.5844 5.5844 0.8140 N 0 0 0 0 0 0 0.2715 -0.6057 2.1951 H 0 0 0 0 0 0 0.6481 -2.2734 1.7714 H 0 0 0 0 0 0 1.0799 -0.9956 0.6697 H 0 0 0 0 0 0 -3.0952 0.3079 -1.4811 H 0 0 0 0 0 0 -4.5413 -1.6259 -1.0597 H 0 0 0 0 0 0 -3.8114 -3.4287 0.4890 H 0 0 0 0 0 0 0.1416 0.8428 0.2865 H 0 0 0 0 0 0 1.0786 2.7362 -2.2331 H 0 0 0 0 0 0 0.0714 3.6713 -1.1469 H 0 0 0 0 0 0 5.9795 6.4338 0.4422 H 0 0 0 0 0 0 6.0615 5.1630 1.5984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00216906 > -36.2023 > 6.57189e-05 > 1 > ZINC00216906-175 $$$$ ZINC00216912 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.0527 2.1689 2.5241 C 0 0 0 0 0 0 -2.2402 2.6297 1.6693 C 0 0 0 0 0 0 -1.9020 3.8394 0.8069 C 0 0 0 0 0 0 -2.2722 5.1210 1.2674 C 0 0 0 0 0 0 -1.9857 6.2662 0.5026 C 0 0 0 0 0 0 -1.3204 6.1363 -0.7289 C 0 0 0 0 0 0 -0.9423 4.8638 -1.1957 C 0 0 0 0 0 0 -1.2339 3.7032 -0.4381 C 0 0 0 0 0 0 -0.8471 2.3982 -0.8492 N 0 0 0 0 0 0 -0.4877 1.9288 -2.0558 C 0 0 0 0 0 0 -0.4276 2.6030 -3.0811 O 0 0 0 0 0 0 -0.1435 0.4419 -2.1285 C 0 0 0 0 0 0 -0.4336 -0.4868 -0.5864 S 0 0 0 0 0 0 0.0412 -2.1363 -0.9588 C 0 0 0 0 0 0 -0.0570 -3.1064 -0.0104 N 0 0 0 0 0 0 0.3947 -4.1188 -0.7309 C 0 0 0 0 0 0 0.7295 -3.7865 -1.9825 N 0 0 0 0 0 0 1.0941 -4.3858 -2.7081 H 0 0 0 0 0 0 0.5026 -2.4633 -2.1606 N 0 0 0 0 0 0 0.5238 -5.4109 -0.2710 N 0 0 0 0 0 0 -0.2005 1.8816 1.9080 H 0 0 0 0 0 0 -0.7235 2.9626 3.1954 H 0 0 0 0 0 0 -1.3243 1.3077 3.1350 H 0 0 0 0 0 0 -3.0786 2.8785 2.3211 H 0 0 0 0 0 0 -2.5968 1.8126 1.0409 H 0 0 0 0 0 0 -2.7801 5.2324 2.2143 H 0 0 0 0 0 0 -2.2735 7.2438 0.8616 H 0 0 0 0 0 0 -1.0936 7.0132 -1.3176 H 0 0 0 0 0 0 -0.4185 4.8051 -2.1376 H 0 0 0 0 0 0 -0.8933 1.6836 -0.1370 H 0 0 0 0 0 0 -0.7300 -0.0114 -2.9280 H 0 0 0 0 0 0 0.9052 0.3431 -2.4092 H 0 0 0 0 0 0 0.8690 -6.1748 -0.8306 H 0 0 0 0 0 0 0.2600 -5.6233 0.6807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00216912 > -37.8386 > 9.32309e-05 > 1 > ZINC00216912-176 $$$$ ZINC00218497 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.2729 0.2722 0.0349 C 0 0 0 0 0 0 2.6068 1.6154 0.0567 C 0 0 0 0 0 0 1.2118 1.9256 0.0545 C 0 0 0 0 0 0 1.0650 3.2327 0.0786 N 0 0 0 0 0 0 2.3630 3.7577 0.0963 O 0 0 0 0 0 0 3.3065 2.7239 0.0820 N 0 0 0 0 0 0 0.0868 0.9428 0.0291 C 0 0 0 0 0 0 0.2585 -0.2770 0.0067 O 0 0 0 0 0 0 -1.1300 1.5104 0.0328 N 0 0 0 0 0 0 -2.2966 0.8211 0.0128 N 0 0 0 0 0 0 -3.3887 1.4996 0.0194 C 0 0 0 0 0 0 -4.7294 0.8746 -0.0004 C 0 0 0 0 0 0 -5.8446 1.7433 0.0097 C 0 0 0 0 0 0 -7.1581 1.2371 -0.0076 C 0 0 0 0 0 0 -7.3768 -0.1503 -0.0355 C 0 0 0 0 0 0 -6.2781 -1.0305 -0.0459 C 0 0 0 0 0 0 -4.9597 -0.5312 -0.0287 C 0 0 0 0 0 0 -3.9420 -1.4447 -0.0402 O 0 0 0 0 0 0 -8.6541 -0.6276 -0.0521 O 0 0 0 0 0 0 2.9942 -0.2890 -0.8571 H 0 0 0 0 0 0 4.3596 0.3599 0.0429 H 0 0 0 0 0 0 2.9839 -0.3227 0.9014 H 0 0 0 0 0 0 -1.1818 2.5199 0.0519 H 0 0 0 0 0 0 -3.3465 2.5902 0.0405 H 0 0 0 0 0 0 -5.7049 2.8142 0.0311 H 0 0 0 0 0 0 -8.0005 1.9141 0.0004 H 0 0 0 0 0 0 -6.4317 -2.0994 -0.0673 H 0 0 0 0 0 0 -3.0876 -1.0239 -0.0272 H 0 0 0 0 0 0 -8.7093 -1.5711 -0.0705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00218497 > 24.4057 > 4.40108e-05 > 1 > ZINC00218497-177 $$$$ ZINC00225944 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.9323 -0.6110 0.6885 C 0 0 0 0 0 0 2.7655 0.8521 0.3103 C 0 0 0 0 0 0 3.9144 1.6684 0.2446 C 0 0 0 0 0 0 3.8032 3.0401 -0.0527 C 0 0 0 0 0 0 2.5340 3.6061 -0.2885 C 0 0 0 0 0 0 1.3785 2.7995 -0.2442 C 0 0 0 0 0 0 1.4920 1.4200 0.0442 C 0 0 0 0 0 0 0.2912 0.6796 0.1517 N 0 0 0 0 0 0 -0.1012 -0.3168 -0.6522 C 0 0 0 0 0 0 0.6289 -0.8729 -1.4708 O 0 0 0 0 0 0 -1.5059 -0.7997 -0.4229 C 0 0 0 0 0 0 -2.5357 0.0901 -0.0327 C 0 0 0 0 0 0 -3.8491 -0.3809 0.1634 C 0 0 0 0 0 0 -4.1496 -1.7417 -0.0380 C 0 0 0 0 0 0 -3.1347 -2.6307 -0.4403 C 0 0 0 0 0 0 -1.8219 -2.1595 -0.6366 C 0 0 0 0 0 0 -5.3981 -2.1881 0.1483 N 0 0 0 0 0 0 0.1706 3.3412 -0.4902 N 0 0 0 0 0 0 4.9052 3.8033 -0.1034 N 0 0 0 0 0 0 2.9326 -1.2339 -0.2063 H 0 0 0 0 0 0 3.8723 -0.7775 1.2146 H 0 0 0 0 0 0 2.1271 -0.9451 1.3425 H 0 0 0 0 0 0 4.8849 1.2356 0.4383 H 0 0 0 0 0 0 2.4492 4.6598 -0.5078 H 0 0 0 0 0 0 -0.4215 1.1017 0.7230 H 0 0 0 0 0 0 -2.3367 1.1415 0.1126 H 0 0 0 0 0 0 -4.6209 0.3121 0.4654 H 0 0 0 0 0 0 -3.3500 -3.6765 -0.6041 H 0 0 0 0 0 0 -1.0499 -2.8473 -0.9526 H 0 0 0 0 0 0 -5.6549 -3.1318 -0.1025 H 0 0 0 0 0 0 -6.1620 -1.5506 0.3186 H 0 0 0 0 0 0 -0.4668 2.7400 -0.9913 H 0 0 0 0 0 0 0.1748 4.2830 -0.8542 H 0 0 0 0 0 0 5.8257 3.3911 -0.0520 H 0 0 0 0 0 0 4.8661 4.7602 -0.4230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00225944 > -5.98117 > 9.83114e-05 > 1 > ZINC00225944-178 $$$$ ZINC00234975 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.5553 3.2202 -0.0504 C 0 0 0 0 0 0 -2.3236 3.9237 -0.1249 O 0 0 0 0 0 0 -1.1555 3.1964 -0.0924 C 0 0 0 0 0 0 -1.0964 1.7846 0.0132 C 0 0 0 0 0 0 0.1495 1.1271 0.0383 C 0 0 0 0 0 0 1.3509 1.8577 -0.0463 C 0 0 0 0 0 0 1.2926 3.2626 -0.1389 C 0 0 0 0 0 0 0.0490 3.9235 -0.1662 C 0 0 0 0 0 0 2.6348 1.1485 -0.0065 C 0 0 0 0 0 0 3.7778 1.2921 -0.7785 C 0 0 0 0 0 0 4.7114 0.3701 -0.2816 N 0 0 0 0 0 0 4.0975 -0.2506 0.7321 C 0 0 0 0 0 0 2.8534 0.1483 0.9436 N 0 0 0 0 0 0 6.0672 0.0824 -0.7251 C 0 0 0 0 0 0 7.0894 0.8617 0.0990 C 0 0 0 0 0 0 7.6580 0.3189 1.0451 O 0 0 0 0 0 0 7.3235 2.1326 -0.2524 N 0 0 0 0 0 0 8.2475 2.9020 0.4514 N 0 0 0 0 0 0 4.0052 2.1945 -1.8766 N 0 3 0 0 0 0 3.0316 2.6181 -2.4871 O 0 0 0 0 0 0 5.1588 2.5164 -2.1424 O 0 5 0 0 0 0 -3.6429 2.6671 0.8858 H 0 0 0 0 0 0 -4.3793 3.9326 -0.0897 H 0 0 0 0 0 0 -3.6739 2.5332 -0.8894 H 0 0 0 0 0 0 -1.9889 1.1820 0.0795 H 0 0 0 0 0 0 0.1951 0.0518 0.1273 H 0 0 0 0 0 0 2.2049 3.8363 -0.1889 H 0 0 0 0 0 0 0.0171 5.0005 -0.2429 H 0 0 0 0 0 0 4.5695 -1.0235 1.3230 H 0 0 0 0 0 0 6.2543 -0.9849 -0.6006 H 0 0 0 0 0 0 6.1758 0.2874 -1.7892 H 0 0 0 0 0 0 6.8268 2.5509 -1.0331 H 0 0 0 0 0 0 7.7597 3.4287 1.1737 H 0 0 0 0 0 0 8.8816 2.2599 0.9290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00234975 > 5.33533 > 0.000100433 > 1 > ZINC00234975-179 $$$$ ZINC00234975 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.6857 3.1415 -0.0819 C 0 0 0 0 0 0 -2.4684 3.8175 0.2000 O 0 0 0 0 0 0 -1.2923 3.1072 0.1248 C 0 0 0 0 0 0 -1.2087 1.7252 -0.1695 C 0 0 0 0 0 0 0.0440 1.0826 -0.2225 C 0 0 0 0 0 0 1.2370 1.8013 0.0100 C 0 0 0 0 0 0 1.1482 3.1781 0.3074 C 0 0 0 0 0 0 -0.1028 3.8206 0.3622 C 0 0 0 0 0 0 2.5393 1.1183 -0.0267 C 0 0 0 0 0 0 3.6733 1.3701 -0.7595 C 0 0 0 0 0 0 4.6265 0.4560 -0.3603 N 0 0 0 0 0 0 4.0996 -0.3273 0.6011 C 0 0 0 0 0 0 6.0334 0.3060 -0.7856 C 0 0 0 0 0 0 6.9465 1.1630 0.0923 C 0 0 0 0 0 0 6.6214 1.3641 1.2626 O 0 0 0 0 0 0 8.0627 1.6637 -0.4519 N 0 0 0 0 0 0 8.9393 2.4187 0.3238 N 0 0 0 0 0 0 3.8570 2.4312 -1.7680 N 0 3 0 0 0 0 2.8599 2.9577 -2.2394 O 0 0 0 0 0 0 5.0016 2.7189 -2.0947 O 0 5 0 0 0 0 -3.8685 2.3353 0.6296 H 0 0 0 0 0 0 -4.5144 3.8451 -0.0011 H 0 0 0 0 0 0 -3.6937 2.7391 -1.0958 H 0 0 0 0 0 0 -2.0956 1.1392 -0.3607 H 0 0 0 0 0 0 0.0728 0.0285 -0.4581 H 0 0 0 0 0 0 2.0374 3.7631 0.4952 H 0 0 0 0 0 0 -0.1571 4.8770 0.5863 H 0 0 0 0 0 0 4.6173 -1.1058 1.1409 H 0 0 0 0 0 0 6.3228 -0.7407 -0.6829 H 0 0 0 0 0 0 6.1298 0.5578 -1.8417 H 0 0 0 0 0 0 8.3159 1.4963 -1.4176 H 0 0 0 0 0 0 8.8463 3.4068 0.0912 H 0 0 0 0 0 0 8.6827 2.3061 1.3060 H 0 0 0 0 0 0 2.8313 0.0673 0.7995 N 0 3 0 0 0 0 2.1948 -0.3118 1.4941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 12 34 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 34 35 1 0 0 0 M CHG 3 18 1 20 -1 34 1 M END > ZINC00234975 > 22.6235 > 6.59298e-05 > 1 > ZINC00234975-180 $$$$ ZINC00236576 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.2833 1.4004 -0.1009 C 0 0 0 0 0 0 5.6838 1.3220 0.0041 C 0 0 0 0 0 0 6.2911 0.8965 1.2012 C 0 0 0 0 0 0 5.4828 0.5367 2.3087 C 0 0 0 0 0 0 4.0777 0.6312 2.1956 C 0 0 0 0 0 0 3.4671 1.0573 1.0000 C 0 0 0 0 0 0 2.1205 1.1208 0.9566 N 0 0 0 0 0 0 1.3667 1.6764 -0.1546 C 0 0 1 0 0 0 1.7134 1.2008 -1.0758 H 0 0 0 0 0 0 -0.1294 1.3708 0.0789 C 0 0 1 0 0 0 -0.4427 1.8125 1.0268 H 0 0 0 0 0 0 -0.9350 1.9686 -1.0928 C 0 0 2 0 0 0 -0.6941 1.4481 -2.0217 H 0 0 0 0 0 0 -0.6185 3.4631 -1.2209 C 0 0 1 0 0 0 -0.9609 3.9940 -0.3300 H 0 0 0 0 0 0 0.9014 3.6519 -1.3618 C 0 0 0 0 0 0 1.5501 3.0549 -0.2422 O 0 0 0 0 0 0 -1.3055 3.9696 -2.3529 O 0 0 0 0 0 0 -2.3275 1.9013 -0.8620 O 0 0 0 0 0 0 -0.2910 -0.0299 0.1179 O 0 0 0 0 0 0 6.0561 0.0735 3.5814 N 0 3 0 0 0 0 5.5614 0.5159 4.6134 O 0 0 0 0 0 0 6.9470 -0.7676 3.5532 O 0 5 0 0 0 0 8.0189 0.8748 1.2664 Cl 0 0 0 0 0 0 3.8582 1.7445 -1.0318 H 0 0 0 0 0 0 6.3003 1.6009 -0.8379 H 0 0 0 0 0 0 3.4737 0.3599 3.0496 H 0 0 0 0 0 0 1.6395 1.1482 1.8465 H 0 0 0 0 0 0 1.1527 4.7124 -1.3891 H 0 0 0 0 0 0 1.2719 3.2105 -2.2888 H 0 0 0 0 0 0 -1.1852 4.9077 -2.3818 H 0 0 0 0 0 0 -2.7128 2.4307 -1.5483 H 0 0 0 0 0 0 0.4928 -0.3757 0.5196 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00236576 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_18_12_16_15 > 14.1466 > 0.000114559 > 1 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_18_12_16_15 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_18_12_16_15 > ZINC00236576-181 $$$$ ZINC00240916 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.1369 3.1967 2.2265 C 0 0 0 0 0 0 -6.4952 3.4252 3.5712 C 0 0 0 0 0 0 -6.1619 4.6536 4.1686 C 0 0 0 0 0 0 -5.4886 5.6401 3.4431 C 0 0 0 0 0 0 -5.1262 5.4260 2.1013 C 0 0 0 0 0 0 -5.4457 4.1905 1.4901 C 0 0 0 0 0 0 -5.0467 3.9318 0.0479 C 0 0 0 0 0 0 -3.7293 3.2711 -0.0346 N 0 3 0 0 0 0 -3.6637 1.9182 -0.1261 C 0 0 0 0 0 0 -2.4156 1.2642 -0.2128 C 0 0 0 0 0 0 -1.2233 2.0221 -0.1891 C 0 0 0 0 0 0 -1.3216 3.4312 -0.0983 C 0 0 0 0 0 0 -2.6005 4.0292 -0.0168 C 0 0 0 0 0 0 0.1016 1.3195 -0.3297 C 0 0 0 0 0 0 0.1749 0.2807 -0.9790 O 0 0 0 0 0 0 1.1359 1.8491 0.3362 N 0 0 0 0 0 0 2.3859 1.2330 0.3014 N 0 0 0 0 0 0 -5.2195 6.7752 4.0911 N 0 0 0 0 0 0 -5.8653 6.5134 5.6291 S 0 0 0 0 0 0 -6.4664 4.9492 5.4337 N 0 0 0 0 0 0 -6.4096 2.2519 1.7770 H 0 0 0 0 0 0 -7.0254 2.6709 4.1370 H 0 0 0 0 0 0 -4.6168 6.2132 1.5627 H 0 0 0 0 0 0 -4.9923 4.8638 -0.5168 H 0 0 0 0 0 0 -5.7825 3.3003 -0.4522 H 0 0 0 0 0 0 -4.6045 1.3866 -0.1319 H 0 0 0 0 0 0 -2.3562 0.1838 -0.3063 H 0 0 0 0 0 0 -0.4332 4.0515 -0.1144 H 0 0 0 0 0 0 -2.7442 5.0978 0.0578 H 0 0 0 0 0 0 1.0232 2.6538 0.9332 H 0 0 0 0 0 0 2.2443 0.2316 0.1589 H 0 0 0 0 0 0 2.9110 1.5729 -0.5032 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 18 2 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M CHG 1 8 1 M END > ZINC00240916 > 52.91 > 0.000120047 > 1 > ZINC00240916-182 $$$$ ZINC00240997 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.0863 0.4498 0.5291 C 0 0 0 0 0 0 2.1527 0.8374 -0.5243 N 0 0 0 0 0 0 2.3032 0.0890 -1.7661 C 0 0 0 0 0 0 1.0500 1.5868 -0.2672 C 0 0 0 0 0 0 -0.2277 1.1058 -0.6265 C 0 0 0 0 0 0 -1.3839 1.8650 -0.3607 C 0 0 0 0 0 0 -1.2830 3.1240 0.2749 C 0 0 0 0 0 0 -0.0064 3.6232 0.6089 C 0 0 0 0 0 0 1.1491 2.8644 0.3448 C 0 0 0 0 0 0 2.3521 3.3777 0.6329 N 0 0 0 0 0 0 -2.4834 3.9590 0.5610 C 0 0 0 0 0 0 -2.4407 5.1848 0.4533 O 0 0 0 0 0 0 -3.7393 3.2690 0.9747 C 0 0 0 0 0 0 -3.7196 2.0778 1.7425 C 0 0 0 0 0 0 -4.9244 1.4605 2.1339 C 0 0 0 0 0 0 -6.1504 2.0381 1.7635 C 0 0 0 0 0 0 -6.1844 3.2168 0.9994 C 0 0 0 0 0 0 -4.9823 3.8419 0.6187 C 0 0 0 0 0 0 -7.3764 3.7169 0.6364 N 0 0 0 0 0 0 -7.3362 1.5108 2.1640 O 0 0 0 0 0 0 3.2092 -0.6335 0.5607 H 0 0 0 0 0 0 4.0657 0.8982 0.3599 H 0 0 0 0 0 0 2.7330 0.7682 1.5116 H 0 0 0 0 0 0 1.8155 0.6051 -2.5946 H 0 0 0 0 0 0 3.3566 -0.0277 -2.0240 H 0 0 0 0 0 0 1.8629 -0.9046 -1.6739 H 0 0 0 0 0 0 -0.3307 0.1406 -1.0988 H 0 0 0 0 0 0 -2.3480 1.4718 -0.6508 H 0 0 0 0 0 0 0.0803 4.5962 1.0723 H 0 0 0 0 0 0 3.0730 2.8250 0.1853 H 0 0 0 0 0 0 2.4637 4.3706 0.5032 H 0 0 0 0 0 0 -2.7820 1.6364 2.0508 H 0 0 0 0 0 0 -4.9100 0.5603 2.7309 H 0 0 0 0 0 0 -5.0011 4.7570 0.0433 H 0 0 0 0 0 0 -8.0111 3.0333 0.2458 H 0 0 0 0 0 0 -7.3408 4.5517 0.0686 H 0 0 0 0 0 0 -7.9655 2.2096 2.0391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00240997 > -12.6992 > 4.63313e-05 > 1 > ZINC00240997-183 $$$$ ZINC00253283 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.4677 3.9450 -0.8597 C 0 0 0 0 0 0 -2.5214 5.3557 -0.9344 C 0 0 0 0 0 0 -3.5926 6.0027 -0.3000 C 0 0 0 0 0 0 -4.5688 5.2974 0.3717 C 0 0 0 0 0 0 -4.5387 3.8968 0.4605 C 0 0 0 0 0 0 -3.4628 3.2115 -0.1540 C 0 0 0 0 0 0 -3.4196 1.7395 -0.0688 C 0 0 0 0 0 0 -2.3934 1.0270 0.2518 N 0 0 0 0 0 0 -1.2497 1.6347 0.6603 N 0 0 0 0 0 0 -0.1198 0.9926 0.9907 C 0 0 0 0 0 0 0.0317 -0.2249 0.9009 O 0 0 0 0 0 0 1.0226 1.8765 1.3975 C 0 0 0 0 0 0 0.7937 3.1138 2.0504 C 0 0 0 0 0 0 1.8839 3.9185 2.4247 C 0 0 0 0 0 0 3.1948 3.4929 2.1688 C 0 0 0 0 0 0 3.4367 2.2611 1.5421 C 0 0 0 0 0 0 2.3511 1.4502 1.1576 C 0 0 0 0 0 0 4.7320 1.8845 1.3231 O 0 0 0 0 0 0 4.2543 4.2656 2.5295 O 0 0 0 0 0 0 1.7125 5.1176 3.0396 O 0 0 0 0 0 0 -5.4823 6.1604 0.8833 O 0 0 0 0 0 0 -5.0465 7.4445 0.5149 C 0 0 0 0 0 0 -3.8625 7.3302 -0.2325 O 0 0 0 0 0 0 -1.6633 3.4249 -1.3610 H 0 0 0 0 0 0 -1.7702 5.9211 -1.4662 H 0 0 0 0 0 0 -5.3148 3.3680 0.9947 H 0 0 0 0 0 0 -4.3483 1.2105 -0.2866 H 0 0 0 0 0 0 -1.2824 2.6405 0.7246 H 0 0 0 0 0 0 -0.2055 3.4547 2.2791 H 0 0 0 0 0 0 2.5217 0.4970 0.6765 H 0 0 0 0 0 0 4.8046 1.0241 0.9361 H 0 0 0 0 0 0 5.0203 3.7679 2.2647 H 0 0 0 0 0 0 2.5882 5.4543 3.1976 H 0 0 0 0 0 0 -5.8137 7.9340 -0.0863 H 0 0 0 0 0 0 -4.8578 8.0382 1.4104 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00253283 > -1.96659 > 6.38451e-05 > 1 > ZINC00253283-184 $$$$ ZINC00253310 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.5834 5.4463 -0.6519 C 0 0 0 0 0 0 -2.4948 4.0445 -0.6971 C 0 0 0 0 0 0 -3.4259 3.2767 0.0338 C 0 0 0 0 0 0 -4.4337 3.9638 0.7388 C 0 0 0 0 0 0 -4.5244 5.3078 0.7811 N 0 0 0 0 0 0 -3.6141 6.0316 0.1029 C 0 0 0 0 0 0 -3.4152 1.8034 0.0324 C 0 0 0 0 0 0 -2.3866 1.0617 0.2598 N 0 0 0 0 0 0 -1.2282 1.6412 0.6621 N 0 0 0 0 0 0 -0.0770 0.9852 0.8664 C 0 0 0 0 0 0 0.0785 -0.2150 0.6465 O 0 0 0 0 0 0 1.0796 1.8398 1.2954 C 0 0 0 0 0 0 0.8774 3.0108 2.0685 C 0 0 0 0 0 0 1.9805 3.7905 2.4574 C 0 0 0 0 0 0 3.2791 3.4034 2.0984 C 0 0 0 0 0 0 3.4958 2.2352 1.3522 C 0 0 0 0 0 0 2.3967 1.4509 0.9511 C 0 0 0 0 0 0 4.7804 1.8935 1.0350 O 0 0 0 0 0 0 4.3508 4.1523 2.4729 O 0 0 0 0 0 0 1.8331 4.9284 3.1843 O 0 0 0 0 0 0 -1.8817 6.0662 -1.1910 H 0 0 0 0 0 0 -1.7216 3.5698 -1.2846 H 0 0 0 0 0 0 -5.1853 3.4236 1.2967 H 0 0 0 0 0 0 -3.7141 7.1057 0.1572 H 0 0 0 0 0 0 -4.3638 1.3041 -0.1706 H 0 0 0 0 0 0 -1.2721 2.6331 0.8350 H 0 0 0 0 0 0 -0.1103 3.3194 2.3783 H 0 0 0 0 0 0 2.5485 0.5469 0.3777 H 0 0 0 0 0 0 4.8395 1.0700 0.5726 H 0 0 0 0 0 0 5.1060 3.6884 2.1276 H 0 0 0 0 0 0 2.7136 5.2577 3.3316 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00253310 > -48.2175 > 0.000135387 > 1 > ZINC00253310-185 $$$$ ZINC00257562 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 10.6931 5.0823 0.1477 C 0 0 0 0 0 0 9.2340 4.8386 -0.0877 C 0 0 0 0 0 0 8.5011 3.6280 0.0893 C 0 0 0 0 0 0 7.2321 3.9820 -0.2641 C 0 0 0 0 0 0 7.2415 5.3057 -0.6376 N 0 0 0 0 0 0 6.4666 5.8328 -1.0126 H 0 0 0 0 0 0 8.4743 5.8393 -0.5231 N 0 0 0 0 0 0 6.0601 3.0780 -0.2502 C 0 0 0 0 0 0 6.2020 1.8559 -0.2806 O 0 0 0 0 0 0 4.8606 3.6712 -0.1393 N 0 0 0 0 0 0 3.6860 2.9953 -0.1277 N 0 0 0 0 0 0 2.6045 3.6694 0.0415 C 0 0 0 0 0 0 1.2627 3.0476 0.0754 C 0 0 0 0 0 0 0.1572 3.9120 0.2466 C 0 0 0 0 0 0 -1.1568 3.4088 0.2898 C 0 0 0 0 0 0 -1.3859 2.0286 0.1624 C 0 0 0 0 0 0 -0.2969 1.1528 -0.0079 C 0 0 0 0 0 0 1.0220 1.6489 -0.0521 C 0 0 0 0 0 0 2.0288 0.7382 -0.2182 O 0 0 0 0 0 0 -2.6635 1.5543 0.2059 O 0 0 0 0 0 0 11.1886 5.3965 -0.7708 H 0 0 0 0 0 0 10.8429 5.8639 0.8923 H 0 0 0 0 0 0 11.1916 4.1812 0.5042 H 0 0 0 0 0 0 8.8407 2.6574 0.4215 H 0 0 0 0 0 0 4.8088 4.6685 -0.0141 H 0 0 0 0 0 0 2.6566 4.7521 0.1683 H 0 0 0 0 0 0 0.3043 4.9773 0.3471 H 0 0 0 0 0 0 -1.9919 4.0822 0.4211 H 0 0 0 0 0 0 -0.4584 0.0894 -0.1065 H 0 0 0 0 0 0 2.8885 1.1489 -0.2311 H 0 0 0 0 0 0 -2.7256 0.6153 0.1145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00257562 > 21.2576 > 0.000115367 > 1 > ZINC00257562-186 $$$$ ZINC00257562 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 10.7505 5.0428 -0.1141 C 0 0 0 0 0 0 9.2810 4.7945 -0.0941 C 0 0 0 0 0 0 8.5659 3.6307 -0.0683 C 0 0 0 0 0 0 7.2029 4.0489 -0.0597 C 0 0 0 0 0 0 7.0826 5.3754 -0.0787 N 0 0 0 0 0 0 8.5799 6.8037 -0.1171 H 0 0 0 0 0 0 8.3571 5.8162 -0.0995 N 0 0 0 0 0 0 6.0827 3.0465 -0.0319 C 0 0 0 0 0 0 6.2836 1.8306 -0.0155 O 0 0 0 0 0 0 4.8710 3.6146 -0.0273 N 0 0 0 0 0 0 3.6958 2.9397 -0.0040 N 0 0 0 0 0 0 2.6147 3.6350 -0.0027 C 0 0 0 0 0 0 1.2649 3.0307 0.0215 C 0 0 0 0 0 0 0.1630 3.9162 0.0201 C 0 0 0 0 0 0 -1.1580 3.4300 0.0421 C 0 0 0 0 0 0 -1.3975 2.0458 0.0660 C 0 0 0 0 0 0 -0.3121 1.1491 0.0678 C 0 0 0 0 0 0 1.0136 1.6285 0.0458 C 0 0 0 0 0 0 2.0174 0.6998 0.0489 O 0 0 0 0 0 0 -2.6816 1.5874 0.0872 O 0 0 0 0 0 0 11.0404 5.5926 -1.0097 H 0 0 0 0 0 0 11.0599 5.6197 0.7576 H 0 0 0 0 0 0 11.3028 4.1028 -0.1058 H 0 0 0 0 0 0 8.9412 2.6173 -0.0569 H 0 0 0 0 0 0 4.8513 4.6258 -0.0426 H 0 0 0 0 0 0 2.6747 4.7247 -0.0200 H 0 0 0 0 0 0 0.3197 4.9848 0.0020 H 0 0 0 0 0 0 -1.9899 4.1197 0.0408 H 0 0 0 0 0 0 -0.4812 0.0826 0.0860 H 0 0 0 0 0 0 2.8781 1.1090 0.0331 H 0 0 0 0 0 0 -2.7487 0.6445 0.1024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00257562 > 32.1829 > 0.000129321 > 1 > ZINC00257562-187 $$$$ ZINC00262573 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.3318 1.0218 -0.8315 C 0 0 0 0 0 0 1.0940 1.6730 -0.6047 O 0 0 0 0 0 0 0.0361 0.9490 -0.1970 C 0 0 0 0 0 0 0.0788 -0.2672 -0.0057 O 0 0 0 0 0 0 -1.1941 1.7711 -0.0000 C 0 0 0 0 0 0 -1.2094 3.1672 -0.2314 C 0 0 0 0 0 0 -2.3885 3.9132 -0.0359 C 0 0 0 0 0 0 -3.5712 3.2858 0.4044 C 0 0 0 0 0 0 -3.5638 1.8892 0.6214 C 0 0 0 0 0 0 -2.3858 1.1424 0.4249 C 0 0 0 0 0 0 -4.6767 4.0446 0.5666 N 0 0 0 0 0 0 -5.8467 3.7491 1.2590 C 0 0 0 0 0 0 -7.0548 4.1881 0.8182 C 0 0 0 0 0 0 -8.2817 3.8958 1.5613 C 0 0 0 0 0 0 -9.4142 4.2419 1.2335 O 0 0 0 0 0 0 -8.0947 3.1637 2.7317 N 0 0 0 0 0 0 -8.9133 2.9422 3.2755 H 0 0 0 0 0 0 -6.8692 2.7233 3.2069 C 0 0 0 0 0 0 -6.7701 2.0886 4.2497 O 0 0 0 0 0 0 -5.7526 3.0394 2.4404 N 0 0 0 0 0 0 -4.8612 2.7365 2.8046 H 0 0 0 0 0 0 3.0794 1.7458 -1.1550 H 0 0 0 0 0 0 2.6919 0.5436 0.0803 H 0 0 0 0 0 0 2.2343 0.2617 -1.6078 H 0 0 0 0 0 0 -0.3188 3.6823 -0.5611 H 0 0 0 0 0 0 -2.3691 4.9779 -0.2173 H 0 0 0 0 0 0 -4.4609 1.3667 0.9195 H 0 0 0 0 0 0 -2.4035 0.0749 0.5964 H 0 0 0 0 0 0 -4.6939 4.8812 -0.0008 H 0 0 0 0 0 0 -7.1340 4.7560 -0.0973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00262573 > -21.1118 > 9.81938e-05 > 1 > ZINC00262573-188 $$$$ ZINC00267150 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.1570 1.8031 -1.2024 C 0 0 0 0 0 0 -1.0812 1.7696 -0.1428 C 0 0 0 0 0 0 -0.9144 2.6320 0.9565 C 0 0 0 0 0 0 0.1705 3.5294 1.0046 C 0 0 0 0 0 0 1.1084 3.5718 -0.0612 C 0 0 0 0 0 0 0.9296 2.6985 -1.1594 C 0 0 0 0 0 0 2.2712 4.4803 -0.0931 C 0 0 0 0 0 0 2.5146 5.3599 0.8118 N 0 0 0 0 0 0 3.6207 6.1251 0.6542 N 0 0 0 0 0 0 3.9581 7.1293 1.4789 C 0 0 0 0 0 0 3.2932 7.4709 2.4563 O 0 0 0 0 0 0 5.2237 7.9051 1.1391 C 0 0 0 0 0 0 4.9268 8.9247 0.1551 N 0 0 0 0 0 0 4.1328 10.0018 0.2004 C 0 0 0 0 0 0 4.1662 10.6739 -0.9353 N 0 0 0 0 0 0 5.0430 9.9398 -1.7167 N 0 0 0 0 0 0 5.4987 8.9006 -1.0743 N 0 0 0 0 0 0 3.3819 10.3299 1.3122 N 0 0 0 0 0 0 0.2849 4.3328 2.0889 F 0 0 0 0 0 0 -0.2818 1.1425 -2.0489 H 0 0 0 0 0 0 -1.9169 1.0848 -0.1711 H 0 0 0 0 0 0 -1.6198 2.6109 1.7740 H 0 0 0 0 0 0 1.6273 2.7096 -1.9845 H 0 0 0 0 0 0 2.9477 4.3858 -0.9440 H 0 0 0 0 0 0 4.1885 5.9215 -0.1549 H 0 0 0 0 0 0 5.6114 8.3916 2.0344 H 0 0 0 0 0 0 5.9997 7.2376 0.7641 H 0 0 0 0 0 0 3.1975 9.6182 2.0125 H 0 0 0 0 0 0 2.6833 11.0494 1.2130 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00267150 > -11.2577 > 5.82833e-05 > 1 > ZINC00267150-189 $$$$ ZINC00267707 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.5943 3.9154 0.5634 C 0 0 0 0 0 0 -4.6509 5.3189 0.5704 C 0 0 0 0 0 0 -3.6876 6.0936 0.0400 N 0 0 0 0 0 0 -2.6257 5.4936 -0.5264 C 0 0 0 0 0 0 -2.4722 4.0978 -0.5771 C 0 0 0 0 0 0 -3.4777 3.2825 -0.0134 C 0 0 0 0 0 0 -3.4057 1.8071 -0.0279 C 0 0 0 0 0 0 -2.3637 1.0839 0.2108 N 0 0 0 0 0 0 -1.2011 1.6624 0.6115 N 0 0 0 0 0 0 -0.0699 0.9930 0.8760 C 0 0 0 0 0 0 0.0556 -0.2230 0.7397 O 0 0 0 0 0 0 1.1021 1.8437 1.2685 C 0 0 0 0 0 0 0.9193 3.0631 1.9681 C 0 0 0 0 0 0 2.0366 3.8369 2.3271 C 0 0 0 0 0 0 3.3296 3.3979 2.0101 C 0 0 0 0 0 0 3.5265 2.1830 1.3364 C 0 0 0 0 0 0 2.4133 1.4032 0.9666 C 0 0 0 0 0 0 4.8061 1.7920 1.0581 O 0 0 0 0 0 0 4.4150 4.1410 2.3558 O 0 0 0 0 0 0 1.9080 5.0182 2.9849 O 0 0 0 0 0 0 -5.3976 3.3439 1.0059 H 0 0 0 0 0 0 -5.4921 5.8321 1.0127 H 0 0 0 0 0 0 -1.8787 6.1439 -0.9575 H 0 0 0 0 0 0 -1.6126 3.6754 -1.0775 H 0 0 0 0 0 0 -4.3345 1.2802 -0.2496 H 0 0 0 0 0 0 -1.2153 2.6672 0.7087 H 0 0 0 0 0 0 -0.0643 3.4139 2.2443 H 0 0 0 0 0 0 2.5496 0.4633 0.4497 H 0 0 0 0 0 0 4.8504 0.9437 0.6413 H 0 0 0 0 0 0 5.1626 3.6404 2.0476 H 0 0 0 0 0 0 2.7939 5.3373 3.1219 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00267707 > -47.864 > 9.6296e-05 > 1 > ZINC00267707-190 $$$$ ZINC00273287 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1830 -5.2274 -2.7593 C 0 0 0 0 0 0 1.0945 -6.3351 -3.6280 C 0 0 0 0 0 0 0.2486 -7.4270 -3.3217 C 0 0 0 0 0 0 -0.5055 -7.3830 -2.1260 C 0 0 0 0 0 0 -0.4144 -6.2738 -1.2599 C 0 0 0 0 0 0 0.4299 -5.1857 -1.5674 C 0 0 0 0 0 0 0.5260 -4.0267 -0.6656 C 0 0 0 0 0 0 1.2684 -2.8672 -0.7698 C 0 0 0 0 0 0 0.9986 -2.1002 0.3587 N 0 0 0 0 0 0 0.1389 -2.8183 1.0894 C 0 0 0 0 0 0 -0.1974 -3.9697 0.5284 N 0 0 0 0 0 0 1.5174 -0.7799 0.6716 C 0 0 0 0 0 0 0.5171 0.3387 0.3545 C 0 0 0 0 0 0 0.6351 1.4340 0.9017 O 0 0 0 0 0 0 -0.4566 0.0855 -0.5331 N 0 0 0 0 0 0 -1.3790 1.0710 -0.8787 N 0 0 0 0 0 0 0.1552 -8.5886 -4.2318 N 0 3 0 0 0 0 -0.5933 -9.5084 -3.9197 O 0 0 0 0 0 0 0.8312 -8.5746 -5.2551 O 0 5 0 0 0 0 1.8347 -4.4050 -3.0098 H 0 0 0 0 0 0 1.6816 -6.3446 -4.5353 H 0 0 0 0 0 0 -1.1596 -8.2031 -1.8663 H 0 0 0 0 0 0 -0.9957 -6.2540 -0.3496 H 0 0 0 0 0 0 1.9519 -2.5290 -1.5370 H 0 0 0 0 0 0 -0.2646 -2.4841 2.0351 H 0 0 0 0 0 0 2.4355 -0.6112 0.1092 H 0 0 0 0 0 0 1.7749 -0.7454 1.7307 H 0 0 0 0 0 0 -0.5330 -0.8348 -0.9512 H 0 0 0 0 0 0 -2.2210 0.9492 -0.3189 H 0 0 0 0 0 0 -0.9754 1.9723 -0.6187 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00273287 > 16.0808 > 0.00015719 > 1 > ZINC00273287-191 $$$$ ZINC00273287 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.3637 -5.4125 -3.0073 C 0 0 0 0 0 0 0.2578 -6.5964 -3.7648 C 0 0 0 0 0 0 0.2271 -7.8592 -3.1318 C 0 0 0 0 0 0 0.3047 -7.9054 -1.7216 C 0 0 0 0 0 0 0.4091 -6.7204 -0.9652 C 0 0 0 0 0 0 0.4406 -5.4558 -1.5969 C 0 0 0 0 0 0 0.5475 -4.2124 -0.8109 C 0 0 0 0 0 0 1.0366 -2.9939 -1.2066 C 0 0 0 0 0 0 0.9021 -2.1594 -0.1206 N 0 0 0 0 0 0 0.3654 -2.8385 0.9116 C 0 0 0 0 0 0 1.2941 -0.7362 -0.0353 C 0 0 0 0 0 0 0.1224 0.2036 0.2862 C 0 0 0 0 0 0 -0.8867 -0.2393 0.8352 O 0 0 0 0 0 0 0.2565 1.4969 -0.0372 N 0 0 0 0 0 0 -0.7550 2.4039 0.2723 N 0 0 0 0 0 0 0.1173 -9.1016 -3.9253 N 0 3 0 0 0 0 0.0864 -10.1681 -3.3212 O 0 0 0 0 0 0 0.0632 -9.0013 -5.1459 O 0 5 0 0 0 0 0.3743 -4.4681 -3.5320 H 0 0 0 0 0 0 0.1972 -6.5363 -4.8432 H 0 0 0 0 0 0 0.2870 -8.8617 -1.2162 H 0 0 0 0 0 0 0.4789 -6.8075 0.1090 H 0 0 0 0 0 0 1.4542 -2.6755 -2.1535 H 0 0 0 0 0 0 0.1236 -2.4344 1.8836 H 0 0 0 0 0 0 1.7510 -0.4475 -0.9828 H 0 0 0 0 0 0 2.0558 -0.6401 0.7397 H 0 0 0 0 0 0 1.0985 1.8624 -0.4628 H 0 0 0 0 0 0 -1.3031 2.6117 -0.5615 H 0 0 0 0 0 0 -1.3822 1.9693 0.9513 H 0 0 0 0 0 0 0.1372 -4.0887 0.4879 N 0 3 0 0 0 0 -0.3047 -4.8204 1.0335 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 10 30 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 30 31 1 0 0 0 M CHG 3 16 1 18 -1 30 1 M END > ZINC00273287 > 43.9883 > 8.64558e-05 > 1 > ZINC00273287-192 $$$$ ZINC00273487 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9714 -10.8599 -4.5989 C 0 0 0 0 0 0 -0.9761 -9.7998 -3.5062 C 0 0 0 0 0 0 -1.6707 -9.9682 -2.5086 O 0 0 0 0 0 0 -0.2094 -8.7191 -3.7330 N 0 0 0 0 0 0 -0.0043 -7.5797 -2.9078 C 0 0 0 0 0 0 -0.2248 -7.5753 -1.5094 C 0 0 0 0 0 0 0.0208 -6.4112 -0.7548 C 0 0 0 0 0 0 0.4950 -5.2368 -1.3744 C 0 0 0 0 0 0 0.7243 -5.2473 -2.7656 C 0 0 0 0 0 0 0.4826 -6.4086 -3.5260 C 0 0 0 0 0 0 0.7516 -4.0169 -0.5894 C 0 0 0 0 0 0 1.1398 -2.7550 -0.9939 C 0 0 0 0 0 0 1.2445 -1.9680 0.1480 N 0 0 0 0 0 0 0.9427 -2.7724 1.1729 C 0 0 0 0 0 0 0.6233 -4.0024 0.8020 N 0 0 0 0 0 0 1.5805 -0.5566 0.2176 C 0 0 0 0 0 0 0.3438 0.3394 0.3602 C 0 0 0 0 0 0 0.4697 1.4869 0.7852 O 0 0 0 0 0 0 -0.8474 -0.1601 -0.0032 N 0 0 0 0 0 0 -2.0011 0.6164 0.0825 N 0 0 0 0 0 0 0.0393 -11.2286 -4.7733 H 0 0 0 0 0 0 -1.5943 -11.7063 -4.3071 H 0 0 0 0 0 0 -1.3671 -10.4538 -5.5296 H 0 0 0 0 0 0 0.2420 -8.6973 -4.6331 H 0 0 0 0 0 0 -0.5754 -8.4537 -0.9883 H 0 0 0 0 0 0 -0.1534 -6.4177 0.3109 H 0 0 0 0 0 0 1.0921 -4.3584 -3.2531 H 0 0 0 0 0 0 0.6688 -6.3847 -4.5896 H 0 0 0 0 0 0 1.3417 -2.3577 -1.9793 H 0 0 0 0 0 0 0.9331 -2.4476 2.2040 H 0 0 0 0 0 0 2.1285 -0.2728 -0.6806 H 0 0 0 0 0 0 2.2443 -0.3946 1.0674 H 0 0 0 0 0 0 -0.9152 -1.1164 -0.3336 H 0 0 0 0 0 0 -2.4920 0.3887 0.9452 H 0 0 0 0 0 0 -1.7081 1.5921 0.1527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00273487 > -2.7012 > 0.00013666 > 1 > ZINC00273487-193 $$$$ ZINC00273487 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.6598 -11.2679 -4.4792 C 0 0 0 0 0 0 -0.5135 -10.2294 -3.3758 C 0 0 0 0 0 0 -0.6984 -10.5589 -2.2074 O 0 0 0 0 0 0 -0.1997 -8.9837 -3.7730 N 0 0 0 0 0 0 -0.0043 -7.8257 -2.9719 C 0 0 0 0 0 0 0.3987 -7.8793 -1.6177 C 0 0 0 0 0 0 0.5745 -6.6956 -0.8775 C 0 0 0 0 0 0 0.3658 -5.4303 -1.4698 C 0 0 0 0 0 0 -0.0100 -5.3824 -2.8310 C 0 0 0 0 0 0 -0.1893 -6.5653 -3.5753 C 0 0 0 0 0 0 0.5297 -4.1948 -0.6851 C 0 0 0 0 0 0 0.8686 -2.9413 -1.1244 C 0 0 0 0 0 0 0.8705 -2.1365 -0.0078 N 0 0 0 0 0 0 0.5561 -2.8660 1.0805 C 0 0 0 0 0 0 1.1846 -0.6936 0.0517 C 0 0 0 0 0 0 0.0099 0.1569 0.5548 C 0 0 0 0 0 0 -0.7576 -0.3042 1.3995 O 0 0 0 0 0 0 -0.1338 1.3885 0.0467 N 0 0 0 0 0 0 -1.2094 2.1836 0.4363 N 0 0 0 0 0 0 0.2609 -11.3501 -5.0567 H 0 0 0 0 0 0 -0.8779 -12.2470 -4.0510 H 0 0 0 0 0 0 -1.4770 -11.0038 -5.1504 H 0 0 0 0 0 0 -0.1622 -8.8489 -4.7710 H 0 0 0 0 0 0 0.5819 -8.8252 -1.1274 H 0 0 0 0 0 0 0.8849 -6.7850 0.1527 H 0 0 0 0 0 0 -0.1836 -4.4355 -3.3206 H 0 0 0 0 0 0 -0.4885 -6.4963 -4.6119 H 0 0 0 0 0 0 1.0995 -2.5830 -2.1195 H 0 0 0 0 0 0 0.4588 -2.4961 2.0906 H 0 0 0 0 0 0 1.4901 -0.3660 -0.9428 H 0 0 0 0 0 0 2.0376 -0.5584 0.7182 H 0 0 0 0 0 0 0.5053 1.7680 -0.6394 H 0 0 0 0 0 0 -1.8786 1.5969 0.9377 H 0 0 0 0 0 0 -0.8915 2.9046 1.0829 H 0 0 0 0 0 0 0.3371 -4.1206 0.6662 N 0 3 0 0 0 0 0.0391 -4.8919 1.2540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 14 35 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00273487 > 22.5808 > 6.27031e-05 > 1 > ZINC00273487-194 $$$$ ZINC00275052 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5593 -0.4879 -0.4909 C 0 0 0 0 0 0 -3.7784 -1.1872 -0.3902 C 0 0 0 0 0 0 -4.9308 -0.5333 0.0864 C 0 0 0 0 0 0 -4.8634 0.8233 0.4575 C 0 0 0 0 0 0 -3.6446 1.5223 0.3559 C 0 0 0 0 0 0 -2.4794 0.8713 -0.1052 C 0 0 0 0 0 0 -1.1929 1.6376 -0.2170 C 0 0 0 0 0 0 -1.1774 2.8462 -0.4521 O 0 0 0 0 0 0 -0.0750 0.9432 0.0245 N 0 0 0 0 0 0 1.1677 1.5694 -0.0181 N 0 0 0 0 0 0 2.3712 0.8904 0.1024 C 0 0 0 0 0 0 2.4721 -0.4446 0.2960 C 0 0 0 0 0 0 3.7796 -1.1127 0.4176 C 0 0 0 0 0 0 3.8877 -2.3317 0.5226 O 0 0 0 0 0 0 5.0385 -0.2450 0.4369 C 0 0 0 0 0 0 4.8552 1.0194 -0.4174 C 0 0 0 0 0 0 3.5883 1.7979 -0.0239 C 0 0 0 0 0 0 -6.0886 -1.1986 0.1820 N 0 0 0 0 0 0 -1.6941 -1.0051 -0.8784 H 0 0 0 0 0 0 -3.8198 -2.2254 -0.6863 H 0 0 0 0 0 0 -5.7401 1.3403 0.8197 H 0 0 0 0 0 0 -3.6030 2.5657 0.6359 H 0 0 0 0 0 0 -0.0897 -0.0301 0.2846 H 0 0 0 0 0 0 1.1312 2.5701 -0.1938 H 0 0 0 0 0 0 1.6037 -1.0790 0.3718 H 0 0 0 0 0 0 5.8836 -0.8313 0.0755 H 0 0 0 0 0 0 5.2526 0.0235 1.4712 H 0 0 0 0 0 0 4.7930 0.7345 -1.4691 H 0 0 0 0 0 0 5.7316 1.6618 -0.3272 H 0 0 0 0 0 0 3.4012 2.5958 -0.7447 H 0 0 0 0 0 0 3.7483 2.2796 0.9421 H 0 0 0 0 0 0 -6.9476 -0.7144 0.3993 H 0 0 0 0 0 0 -6.1895 -2.1272 -0.2009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00275052 > 3.3506 > 0.000112304 > 1 > ZINC00275052-195 $$$$ ZINC00285978 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5765 1.0149 0.0599 C 0 0 0 0 0 0 -1.2530 1.7504 0.0224 C 0 0 0 0 0 0 -1.2241 3.1474 -0.1470 C 0 0 0 0 0 0 0.0066 3.8276 -0.1731 C 0 0 0 0 0 0 1.2197 3.1204 -0.0253 C 0 0 0 0 0 0 1.1956 1.7084 0.1247 C 0 0 0 0 0 0 -0.0453 1.0380 0.1574 C 0 0 0 0 0 0 2.4633 0.8724 0.2143 C 0 0 0 0 0 0 2.4801 3.8925 -0.0430 C 0 0 0 0 0 0 2.8562 4.6413 -1.2393 C 0 0 0 0 0 0 3.9975 5.3692 -1.2388 C 0 0 0 0 0 0 4.8035 5.3872 -0.0819 N 0 0 0 0 0 0 4.5232 4.7183 1.0716 C 0 0 0 0 0 0 5.2849 4.7806 2.0391 O 0 0 0 0 0 0 3.2806 3.9468 1.0517 C 0 0 0 0 0 0 2.9516 3.3006 2.2813 C 0 0 0 0 0 0 2.6512 2.7564 3.2600 N 0 0 0 0 0 0 5.9834 6.1383 -0.1246 N 0 0 0 0 0 0 4.4298 6.1087 -2.3323 N 0 0 0 0 0 0 2.0274 4.5842 -2.4059 C 0 0 0 0 0 0 1.3882 4.5882 -3.3714 N 0 0 0 0 0 0 -2.9163 0.9058 1.0901 H 0 0 0 0 0 0 -3.3409 1.5554 -0.4990 H 0 0 0 0 0 0 -2.4809 0.0209 -0.3780 H 0 0 0 0 0 0 -2.1446 3.7034 -0.2536 H 0 0 0 0 0 0 0.0072 4.9014 -0.2937 H 0 0 0 0 0 0 -0.0720 -0.0356 0.2792 H 0 0 0 0 0 0 3.2958 1.3296 -0.3197 H 0 0 0 0 0 0 2.7510 0.7222 1.2549 H 0 0 0 0 0 0 2.3018 -0.1112 -0.2278 H 0 0 0 0 0 0 6.2705 6.2973 0.8424 H 0 0 0 0 0 0 6.7083 5.5711 -0.5586 H 0 0 0 0 0 0 3.8755 6.2509 -3.1682 H 0 0 0 0 0 0 5.2163 6.7374 -2.2216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 3 0 0 0 M END > ZINC00285978 > 42.6841 > 6.65812e-05 > 1 > ZINC00285978-196 $$$$ ZINC00287609 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.1465 3.0488 -5.7033 C 0 0 0 0 0 0 -2.6563 1.7984 -5.3070 C 0 0 0 0 0 0 -2.2689 1.2325 -4.0766 C 0 0 0 0 0 0 -1.3597 1.9139 -3.2307 C 0 0 0 0 0 0 -0.8608 3.1714 -3.6344 C 0 0 0 0 0 0 -1.2491 3.7358 -4.8650 C 0 0 0 0 0 0 -0.9257 1.4228 -1.9692 N 0 0 0 0 0 0 -1.0500 0.2021 -1.4186 C 0 0 0 0 0 0 -1.5962 -0.7567 -1.9585 O 0 0 0 0 0 0 -0.4542 0.0175 -0.0255 C 0 0 0 0 0 0 0.4418 1.4696 0.6223 S 0 0 0 0 0 0 0.9945 0.8683 2.2033 C 0 0 0 0 0 0 0.6269 -0.3594 2.5583 N 0 0 0 0 0 0 1.0585 -0.7745 3.7500 C 0 0 0 0 0 0 1.8486 0.0247 4.5826 C 0 0 0 0 0 0 2.1610 1.2948 4.0863 C 0 0 0 0 0 0 1.7366 1.7225 2.8971 N 0 0 0 0 0 0 2.9069 2.1525 4.7835 N 0 0 0 0 0 0 0.6913 -2.0055 4.1073 N 0 0 0 0 0 0 -2.4454 3.4803 -6.6478 H 0 0 0 0 0 0 -3.3486 1.2694 -5.9456 H 0 0 0 0 0 0 -2.6896 0.2766 -3.8041 H 0 0 0 0 0 0 -0.1708 3.7143 -3.0049 H 0 0 0 0 0 0 -0.8579 4.6968 -5.1656 H 0 0 0 0 0 0 -0.4067 2.0698 -1.3926 H 0 0 0 0 0 0 -1.2621 -0.2394 0.6601 H 0 0 0 0 0 0 0.2247 -0.8353 -0.0547 H 0 0 0 0 0 0 2.1948 -0.3159 5.5457 H 0 0 0 0 0 0 3.1113 3.0596 4.3926 H 0 0 0 0 0 0 3.2823 1.9383 5.6928 H 0 0 0 0 0 0 0.9654 -2.4239 4.9814 H 0 0 0 0 0 0 0.1258 -2.5589 3.4818 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00287609 > -156.36 > 7.47628e-05 > 1 > ZINC00287609-197 $$$$ ZINC00288880 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.6721 0.9065 -4.8915 C 0 0 0 0 0 0 5.9933 1.1690 -3.5648 C 0 0 0 0 0 0 6.4929 0.8168 -2.3704 C 0 0 0 0 0 0 5.7430 1.1191 -1.1775 C 0 0 0 0 0 0 4.5412 1.7294 -1.2633 C 0 0 0 0 0 0 4.0179 2.1617 -2.5961 C 0 0 0 0 0 0 2.9759 2.8009 -2.7312 O 0 0 0 0 0 0 4.7887 1.8252 -3.6882 O 0 0 0 0 0 0 3.7013 2.0597 -0.0320 C 0 0 2 0 0 0 3.5339 3.1380 -0.0420 H 0 0 0 0 0 0 4.4870 1.7605 1.2337 C 0 0 0 0 0 0 5.6955 1.1543 1.2084 C 0 0 0 0 0 0 6.2978 0.7752 0.0334 O 0 0 0 0 0 0 6.4678 0.8393 2.3099 N 0 0 0 0 0 0 3.8826 2.1743 2.4603 C 0 0 0 0 0 0 3.4351 2.5124 3.4738 N 0 0 0 0 0 0 2.3475 1.3568 -0.0161 C 0 0 0 0 0 0 2.2780 -0.0553 -0.0393 C 0 0 0 0 0 0 1.0284 -0.7056 -0.0251 C 0 0 0 0 0 0 -0.1537 0.0549 0.0158 C 0 0 0 0 0 0 -0.0902 1.4581 0.0657 C 0 0 0 0 0 0 1.1550 2.1119 0.0370 C 0 0 0 0 0 0 -1.2492 2.1668 0.1748 O 0 0 0 0 0 0 -1.3748 -0.5475 -0.0239 O 0 0 0 0 0 0 6.0505 1.2486 -5.7198 H 0 0 0 0 0 0 7.6263 1.4314 -4.9415 H 0 0 0 0 0 0 6.8559 -0.1603 -5.0216 H 0 0 0 0 0 0 7.4420 0.3050 -2.3000 H 0 0 0 0 0 0 7.3578 0.3701 2.2090 H 0 0 0 0 0 0 6.1795 1.0244 3.2629 H 0 0 0 0 0 0 3.1817 -0.6469 -0.0748 H 0 0 0 0 0 0 0.9757 -1.7839 -0.0588 H 0 0 0 0 0 0 1.1872 3.1916 0.0640 H 0 0 0 0 0 0 -1.8521 1.7217 0.7521 H 0 0 0 0 0 0 -1.9861 0.0038 -0.4907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 3 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00288880 > 9_S_5_11_17_10 > 20.1847 > 0.000140876 > 1 > 9_S_5_11_17_10 > 9_S_5_11_17_10 > ZINC00288880-198 $$$$ ZINC00288883 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.8502 8.5357 2.5948 C 0 0 0 0 0 0 4.9907 7.1410 2.0249 C 0 0 0 0 0 0 5.7183 6.1604 2.5809 C 0 0 0 0 0 0 5.7655 4.8702 1.9409 C 0 0 0 0 0 0 5.0670 4.6447 0.8071 C 0 0 0 0 0 0 4.2997 5.7596 0.1701 C 0 0 0 0 0 0 3.7187 5.6429 -0.9078 O 0 0 0 0 0 0 4.2954 6.9586 0.8500 O 0 0 0 0 0 0 5.0722 3.2929 0.0979 C 0 0 1 0 0 0 5.4294 3.4676 -0.9185 H 0 0 0 0 0 0 6.0813 2.3629 0.7507 C 0 0 0 0 0 0 6.7406 2.6926 1.8844 C 0 0 0 0 0 0 6.5475 3.8963 2.5176 O 0 0 0 0 0 0 7.6631 1.9038 2.5444 N 0 0 0 0 0 0 6.3122 1.1195 0.0860 C 0 0 0 0 0 0 6.5445 0.1096 -0.4313 N 0 0 0 0 0 0 3.6927 2.6457 0.0254 C 0 0 0 0 0 0 3.0042 2.3019 1.2116 C 0 0 0 0 0 0 1.7334 1.6974 1.1459 C 0 0 0 0 0 0 1.1484 1.4374 -0.1060 C 0 0 0 0 0 0 1.8177 1.7980 -1.2881 C 0 0 0 0 0 0 3.0927 2.3893 -1.2273 C 0 0 0 0 0 0 1.1990 1.5933 -2.4852 O 0 0 0 0 0 0 -0.0552 0.8069 -0.1991 O 0 0 0 0 0 0 5.8199 9.0328 2.6284 H 0 0 0 0 0 0 4.1784 9.1390 1.9831 H 0 0 0 0 0 0 4.4459 8.4955 3.6065 H 0 0 0 0 0 0 6.2572 6.3295 3.5022 H 0 0 0 0 0 0 7.9222 0.9746 2.2361 H 0 0 0 0 0 0 8.1050 2.2168 3.3982 H 0 0 0 0 0 0 3.4494 2.4937 2.1776 H 0 0 0 0 0 0 1.2143 1.4215 2.0521 H 0 0 0 0 0 0 3.5940 2.6638 -2.1443 H 0 0 0 0 0 0 0.2888 1.8453 -2.4313 H 0 0 0 0 0 0 -0.0845 0.3004 -0.9981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 3 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00288883 > 9_R_5_11_17_10 > 20.1011 > 9.36871e-05 > 1 > 9_R_5_11_17_10 > 9_R_5_11_17_10 > ZINC00288883-199 $$$$ ZINC00294843 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.6839 7.6372 -5.6077 C 0 0 0 0 0 0 -4.6437 6.9431 -4.9608 C 0 0 0 0 0 0 -4.5619 6.9785 -3.5517 C 0 0 0 0 0 0 -5.5060 7.7032 -2.7915 C 0 0 0 0 0 0 -6.5519 8.4007 -3.4388 C 0 0 0 0 0 0 -6.6298 8.3591 -4.8520 C 0 0 0 0 0 0 -7.5467 9.1597 -2.6541 N 0 3 0 0 0 0 -7.4487 9.1568 -1.4315 O 0 0 0 0 0 0 -8.4287 9.7572 -3.2633 O 0 5 0 0 0 0 -3.4733 6.2587 -2.8536 C 0 0 0 0 0 0 -3.2528 6.3308 -1.5917 N 0 0 0 0 0 0 -2.1572 5.5995 -1.2746 N 0 0 2 0 0 0 -1.7456 4.7739 -2.4103 C 0 0 2 0 0 0 -0.6812 4.9454 -2.5781 H 0 0 0 0 0 0 -2.5430 5.3454 -3.5810 C 0 0 0 0 0 0 -1.9862 3.2580 -2.2082 C 0 0 0 0 0 0 -1.1949 2.6439 -1.0471 C 0 0 0 0 0 0 -1.2076 3.1724 0.0652 O 0 0 0 0 0 0 -0.5150 1.5164 -1.2957 N 0 0 0 0 0 0 0.2082 0.8939 -0.2813 N 0 0 0 0 0 0 -5.7567 7.6186 -6.6858 H 0 0 0 0 0 0 -3.9252 6.3999 -5.5565 H 0 0 0 0 0 0 -5.4339 7.7280 -1.7128 H 0 0 0 0 0 0 -7.4225 8.8874 -5.3629 H 0 0 0 0 0 0 -2.1150 5.1869 -0.3408 H 0 0 0 0 0 0 -1.9102 5.9048 -4.2706 H 0 0 0 0 0 0 -3.0852 4.5776 -4.1338 H 0 0 0 0 0 0 -1.7412 2.7292 -3.1297 H 0 0 0 0 0 0 -3.0449 3.0745 -2.0203 H 0 0 0 0 0 0 -0.5315 1.0849 -2.2085 H 0 0 0 0 0 0 1.1411 1.3010 -0.2426 H 0 0 0 0 0 0 -0.2456 1.1225 0.6044 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00294843 > 13_R_12_16_15_14 > 25.0382 > 9.29679e-05 > 1 > 12_S_11_13_25 > 13_R_12_16_15_14 > 12_S_11_13_25 > 13_R_12_16_15_14 > ZINC00294843-200 $$$$ ZINC00296294 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.6057 2.3688 1.0593 C 0 0 0 0 0 0 -6.3951 1.9950 -0.3987 C 0 0 0 0 0 0 -7.5061 1.9795 -1.2686 C 0 0 0 0 0 0 -7.3457 1.6366 -2.6234 C 0 0 0 0 0 0 -6.0699 1.3113 -3.1166 C 0 0 0 0 0 0 -4.9561 1.3249 -2.2564 C 0 0 0 0 0 0 -5.1080 1.6573 -0.8881 C 0 0 0 0 0 0 -4.0161 1.7087 0.0224 N 0 0 0 0 0 0 -2.8062 1.1249 -0.0430 C 0 0 0 0 0 0 -2.3964 0.4714 -1.0005 O 0 0 0 0 0 0 -1.9139 1.3648 1.1150 C 0 0 0 0 0 0 -0.5440 1.4931 1.2052 C 0 0 0 0 0 0 -0.0950 1.6416 2.5700 C 0 0 0 0 0 0 -1.1448 1.6766 3.4675 C 0 0 0 0 0 0 -2.6762 1.4511 2.6820 S 0 0 0 0 0 0 -1.1407 1.8402 4.8478 N 0 0 0 0 0 0 1.3404 1.7744 2.9864 C 0 0 0 0 0 0 1.7403 2.5786 3.8218 O 0 0 0 0 0 0 2.1777 0.9054 2.4303 N 0 0 0 0 0 0 0.3497 1.4907 -0.0112 C 0 0 0 0 0 0 -6.0579 3.2794 1.3032 H 0 0 0 0 0 0 -7.6595 2.5453 1.2763 H 0 0 0 0 0 0 -6.2626 1.5661 1.7130 H 0 0 0 0 0 0 -8.4909 2.2306 -0.9023 H 0 0 0 0 0 0 -8.2001 1.6259 -3.2847 H 0 0 0 0 0 0 -5.9411 1.0528 -4.1575 H 0 0 0 0 0 0 -3.9906 1.0838 -2.6743 H 0 0 0 0 0 0 -4.2005 2.1925 0.8851 H 0 0 0 0 0 0 -0.2971 2.1582 5.3121 H 0 0 0 0 0 0 -1.9789 1.9521 5.3995 H 0 0 0 0 0 0 1.8229 0.2106 1.7946 H 0 0 0 0 0 0 3.1437 0.9344 2.7116 H 0 0 0 0 0 0 0.6485 0.4775 -0.2801 H 0 0 0 0 0 0 1.2513 2.0848 0.1363 H 0 0 0 0 0 0 -0.1520 1.9179 -0.8801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00296294 > 10.9399 > 7.13191e-05 > 1 > ZINC00296294-201 $$$$ ZINC00298309 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 6.2506 5.6368 -0.2492 C 0 0 0 0 0 0 4.9937 6.3249 -0.3404 N 0 0 0 0 0 0 3.7717 5.7039 -0.5447 C 0 0 0 0 0 0 2.6123 6.3970 -0.6121 C 0 0 0 0 0 0 2.5506 7.8356 -0.4124 C 0 0 0 0 0 0 1.5426 8.5357 -0.4365 O 0 0 0 0 0 0 3.8064 8.4112 -0.2029 N 0 0 0 0 0 0 3.8391 9.4084 -0.0641 H 0 0 0 0 0 0 5.0249 7.7299 -0.1633 C 0 0 0 0 0 0 6.0647 8.3570 0.0255 O 0 0 0 0 0 0 1.5169 5.3963 -0.7606 C 0 0 2 0 0 0 0.0964 5.3436 -0.1913 C 0 0 0 0 0 0 -0.7249 6.2581 -0.1578 O 0 0 0 0 0 0 -0.1063 3.8729 -0.0234 C 0 0 0 0 0 0 -1.2987 3.1359 0.0794 C 0 0 0 0 0 0 -1.2000 1.7264 0.1519 C 0 0 0 0 0 0 0.0626 1.0802 0.1298 C 0 0 0 0 0 0 1.2596 1.8285 0.0499 C 0 0 0 0 0 0 1.1437 3.2252 -0.0316 C 0 0 0 0 0 0 2.2112 4.2803 0.0540 C 0 0 1 0 0 0 3.5478 4.3115 -0.5201 N 0 0 0 0 0 0 2.3245 4.5673 1.4433 O 0 0 0 0 0 0 1.4314 5.0619 -2.1569 O 0 0 0 0 0 0 6.9202 6.0744 -0.9918 H 0 0 0 0 0 0 6.6225 5.7789 0.7668 H 0 0 0 0 0 0 6.0855 4.5806 -0.4581 H 0 0 0 0 0 0 -2.2587 3.6335 0.0809 H 0 0 0 0 0 0 -2.1010 1.1333 0.2214 H 0 0 0 0 0 0 0.1098 0.0021 0.1924 H 0 0 0 0 0 0 2.2282 1.3492 0.0743 H 0 0 0 0 0 0 3.4688 3.9541 -1.4648 H 0 0 0 0 0 0 2.2500 3.7457 1.9075 H 0 0 0 0 0 0 0.7477 5.6071 -2.5223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00298309 > 11_R_23_12_20_4 > 20_S_22_21_11_19 > 83.0227 > 0.000148766 > 1 > 11_R_23_12_20_4 > 20_S_22_21_11_19 > 11_R_23_12_20_4 > 20_S_22_21_11_19 > ZINC00298309-202 $$$$ ZINC00298310 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 1.5196 -2.0452 4.4877 C 0 0 0 0 0 0 2.0741 -0.8740 3.8662 N 0 0 0 0 0 0 1.8227 -0.4755 2.5627 C 0 0 0 0 0 0 2.3508 0.6294 2.0151 C 0 0 0 0 0 0 3.2529 1.4896 2.7725 C 0 0 0 0 0 0 3.8084 2.5014 2.3527 O 0 0 0 0 0 0 3.4771 1.0575 4.0808 N 0 0 0 0 0 0 4.0934 1.6131 4.6531 H 0 0 0 0 0 0 2.9320 -0.0834 4.6670 C 0 0 0 0 0 0 3.2084 -0.3622 5.8308 O 0 0 0 0 0 0 1.9246 0.8054 0.5773 C 0 0 2 0 0 0 0.9151 1.9587 0.4218 C 0 0 0 0 0 0 1.2057 3.1465 0.5606 O 0 0 0 0 0 0 -0.3699 1.3909 0.0107 C 0 0 0 0 0 0 -1.5657 2.0629 -0.3017 C 0 0 0 0 0 0 -2.6811 1.2886 -0.6920 C 0 0 0 0 0 0 -2.5871 -0.1222 -0.7639 C 0 0 0 0 0 0 -1.3775 -0.7787 -0.4436 C 0 0 0 0 0 0 -0.2737 0.0029 -0.0571 C 0 0 0 0 0 0 1.0892 -0.5022 0.3547 C 0 0 2 0 0 0 1.0540 -1.1656 1.6477 N 0 0 0 0 0 0 1.7217 -1.2519 -0.6493 O 0 0 0 0 0 0 3.0086 0.9371 -0.3492 O 0 0 0 0 0 0 2.3520 -2.7099 4.7253 H 0 0 0 0 0 0 0.9923 -1.7216 5.3872 H 0 0 0 0 0 0 0.8274 -2.5195 3.7940 H 0 0 0 0 0 0 -1.6245 3.1413 -0.2480 H 0 0 0 0 0 0 -3.6126 1.7772 -0.9404 H 0 0 0 0 0 0 -3.4475 -0.7022 -1.0659 H 0 0 0 0 0 0 -1.2931 -1.8549 -0.4934 H 0 0 0 0 0 0 0.9256 -2.1652 1.6871 H 0 0 0 0 0 0 2.4015 -0.6605 -0.9741 H 0 0 0 0 0 0 3.3627 1.8097 -0.2147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00298310 > 11_R_23_12_20_4 > 20_R_22_21_11_19 > 15.6925 > 0.000119467 > 1 > 11_R_23_12_20_4 > 20_R_22_21_11_19 > 11_R_23_12_20_4 > 20_R_22_21_11_19 > ZINC00298310-203 $$$$ ZINC00298311 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 0.8153 -2.9920 -1.1616 C 0 0 0 0 0 0 1.7027 -1.8773 -0.9731 N 0 0 0 0 0 0 1.2963 -0.5697 -0.7586 C 0 0 0 0 0 0 2.1519 0.4504 -0.5942 C 0 0 0 0 0 0 3.5945 0.2364 -0.6185 C 0 0 0 0 0 0 4.4551 1.0962 -0.4491 O 0 0 0 0 0 0 3.9633 -1.0914 -0.8414 N 0 0 0 0 0 0 4.9489 -1.3002 -0.8684 H 0 0 0 0 0 0 3.0882 -2.1612 -1.0203 C 0 0 0 0 0 0 3.5352 -3.2901 -1.2058 O 0 0 0 0 0 0 1.4332 1.7567 -0.3558 C 0 0 1 0 0 0 1.5253 2.6868 -1.5804 C 0 0 0 0 0 0 2.5636 3.2372 -1.9457 O 0 0 0 0 0 0 0.1813 2.8445 -2.1385 C 0 0 0 0 0 0 -0.2301 3.6406 -3.2230 C 0 0 0 0 0 0 -1.6003 3.6388 -3.5672 C 0 0 0 0 0 0 -2.5244 2.8551 -2.8349 C 0 0 0 0 0 0 -2.0909 2.0599 -1.7502 C 0 0 0 0 0 0 -0.7244 2.0706 -1.4165 C 0 0 0 0 0 0 -0.0572 1.2718 -0.3216 C 0 0 1 0 0 0 -0.0116 -0.1467 -0.6356 N 0 0 0 0 0 0 -0.5726 1.5532 0.9534 O 0 0 0 0 0 0 1.8242 2.4369 0.8422 O 0 0 0 0 0 0 1.0663 -3.4537 -2.1186 H 0 0 0 0 0 0 0.9766 -3.6781 -0.3283 H 0 0 0 0 0 0 -0.2109 -2.6288 -1.1749 H 0 0 0 0 0 0 0.4839 4.2391 -3.7719 H 0 0 0 0 0 0 -1.9462 4.2426 -4.3942 H 0 0 0 0 0 0 -3.5700 2.8646 -3.1077 H 0 0 0 0 0 0 -2.7859 1.4564 -1.1841 H 0 0 0 0 0 0 -0.7511 -0.7495 -0.3085 H 0 0 0 0 0 0 0.1188 2.0742 1.3631 H 0 0 0 0 0 0 2.6872 2.7975 0.6681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00298311 > 11_S_23_12_20_4 > 20_S_22_21_11_19 > 15.6925 > 0.000123532 > 1 > 11_S_23_12_20_4 > 20_S_22_21_11_19 > 11_S_23_12_20_4 > 20_S_22_21_11_19 > ZINC00298311-204 $$$$ ZINC00298313 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.3338 -0.7672 -0.0289 C 0 0 0 0 0 0 -0.0822 -0.0628 -0.0246 N 0 0 0 0 0 0 1.1616 -0.6709 -0.0915 C 0 0 0 0 0 0 2.3143 0.0389 -0.1024 C 0 0 0 0 0 0 2.3359 1.4875 0.0185 C 0 0 0 0 0 0 3.3312 2.2059 0.0390 O 0 0 0 0 0 0 1.0594 2.0496 0.0968 N 0 0 0 0 0 0 1.0020 3.0522 0.1746 H 0 0 0 0 0 0 -0.1477 1.3488 0.0762 C 0 0 0 0 0 0 -1.2082 1.9647 0.1525 O 0 0 0 0 0 0 3.4452 -0.9366 -0.1027 C 0 0 1 0 0 0 4.8015 -0.9339 0.6064 C 0 0 0 0 0 0 5.5839 0.0083 0.7169 O 0 0 0 0 0 0 5.0209 -2.3946 0.8443 C 0 0 0 0 0 0 6.2136 -3.0960 1.0912 C 0 0 0 0 0 0 6.1405 -4.5044 1.2042 C 0 0 0 0 0 0 4.9016 -5.1844 1.0808 C 0 0 0 0 0 0 3.7010 -4.4716 0.8573 C 0 0 0 0 0 0 3.7926 -3.0760 0.7374 C 0 0 0 0 0 0 2.7039 -2.0417 0.6935 C 0 0 2 0 0 0 1.4001 -2.0513 0.0493 N 0 0 0 0 0 0 2.4813 -1.7185 2.0611 O 0 0 0 0 0 0 3.7020 -1.2917 -1.4700 O 0 0 0 0 0 0 -1.9654 -0.3192 -0.7986 H 0 0 0 0 0 0 -1.1433 -1.8129 -0.2658 H 0 0 0 0 0 0 -1.7676 -0.6563 0.9661 H 0 0 0 0 0 0 7.1573 -2.5738 1.1672 H 0 0 0 0 0 0 7.0438 -5.0711 1.3807 H 0 0 0 0 0 0 4.8738 -6.2609 1.1737 H 0 0 0 0 0 0 2.7468 -4.9755 0.8003 H 0 0 0 0 0 0 0.6775 -2.6022 0.4810 H 0 0 0 0 0 0 2.9021 -2.3930 2.5783 H 0 0 0 0 0 0 4.3681 -0.6995 -1.7867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00298313 > 11_S_23_12_20_4 > 20_R_22_21_11_19 > 85.0295 > 0.000145207 > 1 > 11_S_23_12_20_4 > 20_R_22_21_11_19 > 11_S_23_12_20_4 > 20_R_22_21_11_19 > ZINC00298313-205 $$$$ ZINC00303633 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2817 2.0999 0.4580 C 0 0 0 0 0 0 -0.3580 1.1100 0.0917 C 0 0 0 0 0 0 0.9363 1.5132 -0.2706 C 0 0 0 0 0 0 1.3230 2.8016 -0.2804 N 0 0 0 0 0 0 0.4481 3.7684 0.0691 C 0 0 0 0 0 0 -0.8726 3.4451 0.4462 C 0 0 0 0 0 0 0.7565 5.1492 0.0911 N 0 0 0 0 0 0 1.9000 5.7926 -0.2048 C 0 0 0 0 0 0 2.9444 5.2584 -0.5696 O 0 0 0 0 0 0 1.8698 7.3128 -0.0673 C 0 0 0 0 0 0 0.2681 7.9987 0.4809 S 0 0 0 0 0 0 0.6231 9.7416 0.5193 C 0 0 0 0 0 0 1.8439 10.1289 0.1781 N 0 0 0 0 0 0 3.4278 12.8097 -0.0808 H 0 0 0 0 0 0 2.0848 11.4438 0.2153 C 0 0 0 0 0 0 3.3287 11.8745 -0.1293 O 0 0 0 0 0 0 1.0975 12.3635 0.5951 C 0 0 0 0 0 0 -0.1464 11.8200 0.9302 C 0 0 0 0 0 0 -0.3899 10.5113 0.8944 N 0 0 0 0 0 0 -1.1643 12.5933 1.3071 N 0 0 0 0 0 0 -2.2886 1.8334 0.7439 H 0 0 0 0 0 0 -0.6296 0.0649 0.0867 H 0 0 0 0 0 0 1.6794 0.7847 -0.5596 H 0 0 0 0 0 0 -1.5777 4.2134 0.7269 H 0 0 0 0 0 0 0.0102 5.7655 0.3716 H 0 0 0 0 0 0 2.6462 7.6077 0.6394 H 0 0 0 0 0 0 2.1347 7.7486 -1.0312 H 0 0 0 0 0 0 1.2787 13.4262 0.6293 H 0 0 0 0 0 0 -1.1016 13.5961 1.3725 H 0 0 0 0 0 0 -2.0468 12.1639 1.5411 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00303633 > -191.776 > 0.000134999 > 1 > ZINC00303633-206 $$$$ ZINC00312163 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -6.1778 3.7944 -0.3348 C 0 0 0 0 0 0 -5.5336 2.7462 0.3493 C 0 0 0 0 0 0 -4.1396 2.7831 0.5470 C 0 0 0 0 0 0 -3.3775 3.8668 0.0575 C 0 0 0 0 0 0 -4.0303 4.9175 -0.6211 C 0 0 0 0 0 0 -5.4246 4.8808 -0.8189 C 0 0 0 0 0 0 -2.0456 3.9393 0.2412 N 0 0 0 0 0 0 -1.0176 3.0071 0.3199 C 0 0 0 0 0 0 -1.1915 1.6806 0.2986 N 0 0 0 0 0 0 0.0421 1.0383 0.3930 C 0 0 0 0 0 0 1.1612 1.9056 0.4868 C 0 0 0 0 0 0 0.6455 3.5867 0.4525 S 0 0 0 0 0 0 2.4168 1.3149 0.5874 C 0 0 0 0 0 0 2.5422 -0.0147 0.5928 N 0 0 0 0 0 0 1.4201 -0.7125 0.4930 C 0 0 0 0 0 0 0.1670 -0.2935 0.3998 N 0 0 0 0 0 0 1.5752 -2.0612 0.4941 N 0 0 0 0 0 0 3.5406 2.0304 0.6853 N 0 0 0 0 0 0 -7.2472 3.7647 -0.4870 H 0 0 0 0 0 0 -6.1062 1.9108 0.7245 H 0 0 0 0 0 0 -3.6661 1.9720 1.0803 H 0 0 0 0 0 0 -3.4705 5.7582 -1.0033 H 0 0 0 0 0 0 -5.9160 5.6866 -1.3439 H 0 0 0 0 0 0 -1.6914 4.8788 0.1555 H 0 0 0 0 0 0 0.7456 -2.6094 0.6499 H 0 0 0 0 0 0 2.4624 -2.4178 0.8059 H 0 0 0 0 0 0 4.4298 1.5559 0.6714 H 0 0 0 0 0 0 3.5381 3.0332 0.5919 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00312163 > -140.263 > 0.000122855 > 1 > ZINC00312163-207 $$$$ ZINC00312163 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -6.1768 3.7867 -0.3417 C 0 0 0 0 0 0 -5.5428 2.8172 0.4582 C 0 0 0 0 0 0 -4.1510 2.8749 0.6671 C 0 0 0 0 0 0 -3.3834 3.9010 0.0738 C 0 0 0 0 0 0 -4.0254 4.8747 -0.7197 C 0 0 0 0 0 0 -5.4170 4.8159 -0.9293 C 0 0 0 0 0 0 -2.0541 3.9875 0.2683 N 0 0 0 0 0 0 -1.0274 3.0585 0.3444 C 0 0 0 0 0 0 -1.2067 1.7295 0.3129 N 0 0 0 0 0 0 0.0212 1.0940 0.4013 C 0 0 0 0 0 0 1.1445 1.9357 0.5038 C 0 0 0 0 0 0 0.6425 3.6235 0.4866 S 0 0 0 0 0 0 2.3877 1.3240 0.5955 C 0 0 0 0 0 0 2.4844 -0.0147 0.5830 N 0 0 0 0 0 0 1.3816 -0.7528 0.4825 C 0 0 0 0 0 0 1.5362 -2.1134 0.4739 N 0 0 0 0 0 0 3.5231 2.0222 0.6972 N 0 0 0 0 0 0 -7.2453 3.7442 -0.5008 H 0 0 0 0 0 0 -6.1259 2.0317 0.9162 H 0 0 0 0 0 0 -3.6847 2.1301 1.2939 H 0 0 0 0 0 0 -3.4627 5.6730 -1.1811 H 0 0 0 0 0 0 -5.9031 5.5627 -1.5405 H 0 0 0 0 0 0 -1.7183 4.9356 0.1750 H 0 0 0 0 0 0 0.7535 -2.7409 0.3796 H 0 0 0 0 0 0 2.4661 -2.5043 0.5284 H 0 0 0 0 0 0 4.4201 1.5649 0.7683 H 0 0 0 0 0 0 3.5250 3.0321 0.7189 H 0 0 0 0 0 0 0.1621 -0.2271 0.3929 N 0 3 0 0 0 0 -0.6956 -0.7768 0.3151 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 2 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC00312163 > -118.739 > 0.000161885 > 1 > ZINC00312163-208 $$$$ ZINC00324992 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.2025 0.8048 0.2024 C 0 0 0 0 0 0 -0.1960 0.9517 0.1287 C 0 0 0 0 0 0 -0.7681 2.2374 0.0725 C 0 0 0 0 0 0 0.0566 3.3831 0.0877 C 0 0 0 0 0 0 1.4582 3.2309 0.1625 C 0 0 0 0 0 0 2.0292 1.9446 0.2187 C 0 0 0 0 0 0 -0.5621 4.7743 0.0386 C 0 0 0 0 0 0 -0.7503 5.3371 -1.3688 C 0 0 0 0 0 0 -0.4158 4.6697 -2.4356 N 0 0 0 0 0 0 -0.6629 5.3099 -3.6473 N 0 0 0 0 0 0 -1.1303 6.5580 -3.8591 C 0 0 0 0 0 0 -1.3073 7.0178 -4.9824 O 0 0 0 0 0 0 -1.4240 7.3898 -2.6016 C 0 0 2 0 0 0 -0.6350 8.1425 -2.5631 H 0 0 0 0 0 0 -1.3128 6.6058 -1.3723 N 0 0 0 0 0 0 -2.7877 8.1171 -2.7068 C 0 0 0 0 0 0 -2.9766 9.2059 -1.6495 C 0 0 0 0 0 0 -2.5890 9.0167 -0.4936 O 0 0 0 0 0 0 -3.5763 10.3404 -2.0323 N 0 0 0 0 0 0 -3.7945 11.3648 -1.1144 N 0 0 0 0 0 0 1.6411 -0.1816 0.2431 H 0 0 0 0 0 0 -0.8307 0.0777 0.1122 H 0 0 0 0 0 0 -1.8417 2.3407 0.0102 H 0 0 0 0 0 0 2.1002 4.0997 0.1696 H 0 0 0 0 0 0 3.1024 1.8328 0.2712 H 0 0 0 0 0 0 -1.5290 4.7448 0.5423 H 0 0 0 0 0 0 0.0652 5.4560 0.6139 H 0 0 0 0 0 0 -0.4451 4.7566 -4.4616 H 0 0 0 0 0 0 -1.5769 7.1170 -0.5366 H 0 0 0 0 0 0 -2.8900 8.5750 -3.6921 H 0 0 0 0 0 0 -3.6035 7.3987 -2.6190 H 0 0 0 0 0 0 -3.8970 10.4672 -2.9827 H 0 0 0 0 0 0 -3.7977 10.9495 -0.1818 H 0 0 0 0 0 0 -3.0114 12.0152 -1.1476 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00324992 > 13_R_15_11_16_14 > 7.17583 > 7.70773e-05 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC00324992-209 $$$$ ZINC00324994 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.3056 2.4829 0.1266 C 0 0 0 0 0 0 0.9155 2.2879 0.0148 C 0 0 0 0 0 0 0.3876 0.9829 -0.0278 C 0 0 0 0 0 0 1.2483 -0.1341 0.0393 C 0 0 0 0 0 0 2.6412 0.0664 0.1522 C 0 0 0 0 0 0 3.1681 1.3719 0.1947 C 0 0 0 0 0 0 0.6770 -1.5458 0.0050 C 0 0 0 0 0 0 0.5504 -2.1466 -1.3936 C 0 0 0 0 0 0 0.8953 -1.4930 -2.4655 N 0 0 0 0 0 0 0.7064 -2.1686 -3.6684 N 0 0 0 0 0 0 0.2866 -3.4361 -3.8642 C 0 0 0 0 0 0 0.1590 -3.9270 -4.9811 O 0 0 0 0 0 0 -0.0181 -4.2482 -2.5966 C 0 0 1 0 0 0 0.7934 -4.9731 -2.5167 H 0 0 0 0 0 0 0.0298 -3.4331 -1.3836 N 0 0 0 0 0 0 -1.3536 -5.0227 -2.7250 C 0 0 0 0 0 0 -1.5391 -6.0928 -1.6481 C 0 0 0 0 0 0 -1.1934 -5.8644 -0.4861 O 0 0 0 0 0 0 -2.0895 -7.2550 -2.0215 N 0 0 0 0 0 0 -2.3022 -8.2649 -1.0863 N 0 0 0 0 0 0 2.7103 3.4840 0.1568 H 0 0 0 0 0 0 0.2535 3.1397 -0.0414 H 0 0 0 0 0 0 -0.6797 0.8426 -0.1195 H 0 0 0 0 0 0 3.3107 -0.7802 0.1991 H 0 0 0 0 0 0 4.2349 1.5206 0.2764 H 0 0 0 0 0 0 1.3084 -2.1930 0.6148 H 0 0 0 0 0 0 -0.3052 -1.5370 0.4788 H 0 0 0 0 0 0 0.9308 -1.6270 -4.4888 H 0 0 0 0 0 0 -0.2429 -3.9335 -0.5441 H 0 0 0 0 0 0 -2.1946 -4.3301 -2.6787 H 0 0 0 0 0 0 -1.4108 -5.5061 -3.7017 H 0 0 0 0 0 0 -2.3767 -7.4141 -2.9777 H 0 0 0 0 0 0 -1.4977 -8.8895 -1.0807 H 0 0 0 0 0 0 -2.3475 -7.8287 -0.1644 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00324994 > 13_S_15_11_16_14 > 7.17583 > 0.000100213 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC00324994-210 $$$$ ZINC00329920 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.1544 3.2408 0.2818 C 0 0 0 0 0 0 1.2117 1.8338 0.2619 C 0 0 0 0 0 0 0.0262 1.0877 0.1255 C 0 0 0 0 0 0 -1.2028 1.7601 0.0123 C 0 0 0 0 0 0 -1.2930 3.1825 0.0312 C 0 0 0 0 0 0 -0.0848 3.9048 0.1675 C 0 0 0 0 0 0 -2.6781 3.5493 -0.1098 C 0 0 0 0 0 0 -3.3823 2.3749 -0.2055 C 0 0 0 0 0 0 -2.4979 1.3115 -0.1358 N 0 0 0 0 0 0 -2.7818 0.3451 -0.2001 H 0 0 0 0 0 0 -3.2450 4.9450 -0.1391 C 0 0 0 0 0 0 -3.3156 5.5942 -1.5515 C 0 0 1 0 0 0 -4.3759 4.9420 -2.4526 C 0 0 0 0 0 0 -4.2904 3.7918 -2.8796 O 0 0 0 0 0 0 -5.3771 5.7870 -2.6860 O 0 0 0 0 0 0 -5.1361 7.1039 -2.2230 C 0 0 2 0 0 0 -5.0882 7.8203 -3.0444 H 0 0 0 0 0 0 -3.7890 7.0669 -1.4855 C 0 0 1 0 0 0 -4.0410 7.4764 -0.1733 O 0 0 0 0 0 0 -5.2010 8.2901 -0.1757 C 0 0 0 0 0 0 -6.1148 7.5323 -1.1346 C 0 0 1 0 0 0 -6.5360 6.6607 -0.6308 H 0 0 0 0 0 0 -7.1452 8.3572 -1.6470 O 0 0 0 0 0 0 -2.8396 7.8854 -2.1246 O 0 0 0 0 0 0 -2.0236 5.4965 -2.1456 O 0 0 0 0 0 0 2.0652 3.8147 0.3842 H 0 0 0 0 0 0 2.1642 1.3296 0.3495 H 0 0 0 0 0 0 0.0645 0.0093 0.1072 H 0 0 0 0 0 0 -0.1173 4.9842 0.1787 H 0 0 0 0 0 0 -4.4444 2.2112 -0.3345 H 0 0 0 0 0 0 -4.2392 4.9428 0.3102 H 0 0 0 0 0 0 -2.6382 5.5752 0.5125 H 0 0 0 0 0 0 -4.9496 9.2818 -0.5575 H 0 0 0 0 0 0 -5.6232 8.3968 0.8237 H 0 0 0 0 0 0 -7.7196 8.6092 -0.9397 H 0 0 0 0 0 0 -2.1099 7.2848 -2.2815 H 0 0 0 0 0 0 -1.8617 4.5648 -2.2440 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 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 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00329920 > 12_S_25_13_18_11 > 16_S_15_18_21_17 > 18_R_19_24_12_16 > 21_R_23_16_20_22 > 45.7016 > 6.56857e-05 > 1 > 12_S_25_13_18_11 > 16_S_15_18_21_17 > 18_R_19_24_12_16 > 21_R_23_16_20_22 > 12_S_25_13_18_11 > 16_S_15_18_21_17 > 18_R_19_24_12_16 > 21_R_23_16_20_22 > ZINC00329920-211 $$$$ ZINC00329933 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2742 1.7738 0.0190 C 0 0 0 0 0 0 -0.0454 1.0867 -0.0303 C 0 0 0 0 0 0 1.1608 1.8117 -0.0220 C 0 0 0 0 0 0 1.1669 3.2368 0.0327 C 0 0 0 0 0 0 2.5299 3.6756 0.0201 C 0 0 0 0 0 0 3.3011 2.5455 -0.0339 C 0 0 0 0 0 0 2.4919 1.4138 -0.0529 N 0 0 0 0 0 0 2.9716 0.0392 -0.0985 C 0 0 1 0 0 0 2.3026 -0.5632 0.5198 H 0 0 0 0 0 0 3.0451 -0.5029 -1.5474 C 0 0 1 0 0 0 3.6924 0.1477 -2.1385 H 0 0 0 0 0 0 3.6012 -1.9281 -1.4868 C 0 0 2 0 0 0 2.9295 -2.5761 -0.9190 H 0 0 0 0 0 0 4.9819 -1.9038 -0.8307 C 0 0 1 0 0 0 5.6743 -1.3031 -1.4242 H 0 0 0 0 0 0 4.8373 -1.2866 0.5735 C 0 0 0 0 0 0 4.2598 0.0134 0.4626 O 0 0 0 0 0 0 5.4539 -3.2379 -0.7719 O 0 0 0 0 0 0 3.7394 -2.4452 -2.7949 O 0 0 0 0 0 0 1.7870 -0.6137 -2.1723 O 0 0 0 0 0 0 -0.0816 3.8981 0.0850 C 0 0 0 0 0 0 -1.3049 3.1863 0.0800 C 0 0 0 0 0 0 -2.5930 3.9102 0.1336 N 0 3 0 0 0 0 -2.5645 5.1362 0.1766 O 0 0 0 0 0 0 -3.6282 3.2521 0.1359 O 0 5 0 0 0 0 -2.1999 1.2151 0.0029 H 0 0 0 0 0 0 -0.0277 0.0097 -0.1024 H 0 0 0 0 0 0 2.8711 4.6999 0.0501 H 0 0 0 0 0 0 4.3779 2.4496 -0.0519 H 0 0 0 0 0 0 5.8120 -1.1986 1.0539 H 0 0 0 0 0 0 4.2183 -1.9126 1.2189 H 0 0 0 0 0 0 6.3205 -3.2353 -0.3906 H 0 0 0 0 0 0 4.2917 -3.2127 -2.6918 H 0 0 0 0 0 0 1.9421 -1.1898 -2.9138 H 0 0 0 0 0 0 -0.0980 4.9768 0.1273 H 0 0 0 0 0 0 1 22 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00329933 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_18_12_16_15 > 34.9182 > 9.18408e-05 > 1 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_18_12_16_15 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_18_12_16_15 > ZINC00329933-212 $$$$ ZINC00330356 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.6788 1.3936 0.6916 C 0 0 0 0 0 0 -0.3355 0.9741 0.2497 N 0 0 0 0 0 0 0.7487 1.7674 0.4958 C 0 0 0 0 0 0 0.6594 2.8444 1.0977 O 0 0 0 0 0 0 2.0406 1.2661 0.0105 C 0 0 0 0 0 0 2.1031 0.0409 -0.5812 C 0 0 0 0 0 0 0.9451 -0.7051 -0.8102 N 0 0 0 0 0 0 -0.2031 -0.2624 -0.4234 C 0 0 0 0 0 0 -1.3671 -0.9705 -0.6409 N 0 0 0 0 0 0 3.2588 -0.5563 -1.0684 N 0 0 0 0 0 0 3.6635 -1.8444 -1.0589 C 0 0 0 0 0 0 3.0300 -2.8548 -0.2974 C 0 0 0 0 0 0 3.5186 -4.1757 -0.3164 C 0 0 0 0 0 0 4.6495 -4.4978 -1.0887 C 0 0 0 0 0 0 5.2948 -3.4969 -1.8377 C 0 0 0 0 0 0 4.8055 -2.1763 -1.8176 C 0 0 0 0 0 0 5.2477 -6.1151 -1.1113 Cl 0 0 0 0 0 0 3.0995 2.1483 0.2816 N 0 0 0 0 0 0 4.3049 2.2958 -0.2886 C 0 0 0 0 0 0 4.7611 1.6323 -1.2182 O 0 0 0 0 0 0 -2.3445 1.5061 -0.1649 H 0 0 0 0 0 0 -2.1052 0.6574 1.3739 H 0 0 0 0 0 0 -1.6936 2.3473 1.2206 H 0 0 0 0 0 0 -2.2872 -0.6585 -0.3785 H 0 0 0 0 0 0 -1.3606 -1.8496 -1.1359 H 0 0 0 0 0 0 3.9897 0.1244 -1.2980 H 0 0 0 0 0 0 2.1711 -2.6277 0.3147 H 0 0 0 0 0 0 3.0273 -4.9412 0.2651 H 0 0 0 0 0 0 6.1656 -3.7417 -2.4272 H 0 0 0 0 0 0 5.3106 -1.4163 -2.3964 H 0 0 0 0 0 0 2.8321 2.8560 0.9527 H 0 0 0 0 0 0 4.8432 3.1303 0.1865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M END > ZINC00330356 > -36.2442 > 7.02037e-05 > 1 > ZINC00330356-213 $$$$ ZINC00330359 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.2247 -2.3301 -4.9722 C 0 0 0 0 0 0 4.8645 -1.3676 -4.0716 N 0 0 0 0 0 0 4.7966 -0.0472 -4.3261 C 0 0 0 0 0 0 4.1950 0.4280 -5.2837 O 0 0 0 0 0 0 5.6540 -1.8329 -2.9855 C 0 0 0 0 0 0 6.8708 -2.5087 -3.1969 C 0 0 0 0 0 0 7.3072 -2.7515 -4.4653 O 0 0 0 0 0 0 7.6433 -2.9089 -2.1769 N 0 0 0 0 0 0 6.6808 -2.4447 -5.1005 H 0 0 0 0 0 0 7.2047 -2.6369 -0.9638 C 0 0 0 0 0 0 6.0948 -2.0055 -0.6281 N 0 0 0 0 0 0 5.3036 -1.6064 -1.6368 C 0 0 0 0 0 0 4.1536 -0.9873 -1.3116 N 0 0 0 0 0 0 3.6658 -0.7149 0.0272 C 0 0 0 0 0 0 2.3326 0.0026 0.0058 C 0 0 0 0 0 0 1.2011 -0.5822 0.6108 C 0 0 0 0 0 0 -0.0405 0.0829 0.5784 C 0 0 0 0 0 0 -0.1541 1.3335 -0.0595 C 0 0 0 0 0 0 0.9742 1.9198 -0.6650 C 0 0 0 0 0 0 2.2158 1.2555 -0.6323 C 0 0 0 0 0 0 7.9924 -3.0495 0.0615 N 0 0 0 0 0 0 3.1508 -2.1409 -5.0267 H 0 0 0 0 0 0 4.6239 -2.2476 -5.9847 H 0 0 0 0 0 0 4.3582 -3.3588 -4.6343 H 0 0 0 0 0 0 5.3531 0.5463 -3.5832 H 0 0 0 0 0 0 3.4908 -0.8137 -2.0520 H 0 0 0 0 0 0 4.3940 -0.1018 0.5604 H 0 0 0 0 0 0 3.5817 -1.6537 0.5771 H 0 0 0 0 0 0 1.2799 -1.5427 1.0993 H 0 0 0 0 0 0 -0.9063 -0.3668 1.0426 H 0 0 0 0 0 0 -1.1065 1.8431 -0.0842 H 0 0 0 0 0 0 0.8875 2.8795 -1.1540 H 0 0 0 0 0 0 3.0798 1.7095 -1.0961 H 0 0 0 0 0 0 8.9302 -3.3343 -0.1683 H 0 0 0 0 0 0 7.8060 -2.6642 0.9719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 2 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00330359 > -136.684 > 8.86052e-05 > 1 > ZINC00330359-214 $$$$ ZINC00330366 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.2776 3.7168 -0.6853 C 0 0 0 0 0 0 -7.2756 4.6964 -0.5201 C 0 0 0 0 0 0 -6.9478 5.9511 0.0251 C 0 0 0 0 0 0 -5.6204 6.2262 0.4021 C 0 0 0 0 0 0 -4.6216 5.2469 0.2370 C 0 0 0 0 0 0 -4.9440 3.9818 -0.3000 C 0 0 0 0 0 0 -3.9591 3.0758 -0.4590 N 0 0 0 0 0 0 -3.8278 1.7418 -0.2821 C 0 0 0 0 0 0 -2.5423 1.1792 -0.1634 C 0 0 0 0 0 0 -2.5016 -0.2286 -0.0100 C 0 0 0 0 0 0 -1.3225 -0.8930 0.1272 O 0 0 0 0 0 0 -3.6247 -0.9592 0.0396 N 0 0 0 0 0 0 -0.6659 -0.4309 -0.3922 H 0 0 0 0 0 0 -4.7621 -0.3045 -0.0595 C 0 0 0 0 0 0 -4.9371 0.9924 -0.2217 N 0 0 0 0 0 0 -5.8902 -1.0571 0.0048 N 0 0 0 0 0 0 -1.3954 2.0276 -0.1152 N 0 0 0 0 0 0 -0.2247 1.8261 -0.7302 C 0 0 0 0 0 0 0.0441 0.8007 -1.3498 O 0 0 0 0 0 0 -8.1684 7.1519 0.2272 Cl 0 0 0 0 0 0 -6.5493 2.7631 -1.1135 H 0 0 0 0 0 0 -8.2931 4.4848 -0.8133 H 0 0 0 0 0 0 -5.3711 7.1907 0.8191 H 0 0 0 0 0 0 -3.6110 5.4808 0.5367 H 0 0 0 0 0 0 -3.0663 3.4988 -0.6329 H 0 0 0 0 0 0 -5.7772 -2.0526 -0.0923 H 0 0 0 0 0 0 -6.7484 -0.6285 -0.2967 H 0 0 0 0 0 0 -1.5094 2.9042 0.3693 H 0 0 0 0 0 0 0.4550 2.6810 -0.5917 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M END > ZINC00330366 > -171.359 > 6.55623e-05 > 1 > ZINC00330366-215 $$$$ ZINC00331577 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 9.9694 -3.6038 0.4822 C 0 0 0 0 0 0 8.7816 -4.3640 0.6475 O 0 0 0 0 0 0 7.5744 -3.7464 0.4060 C 0 0 0 0 0 0 6.4157 -4.5342 0.5484 C 0 0 0 0 0 0 5.1379 -3.9872 0.3218 C 0 0 0 0 0 0 4.9949 -2.6316 -0.0411 C 0 0 0 0 0 0 6.1553 -1.8395 -0.2015 C 0 0 0 0 0 0 7.4333 -2.3893 0.0239 C 0 0 0 0 0 0 3.6272 -2.0666 -0.2895 C 0 0 0 0 0 0 2.7173 -2.7630 -0.7350 O 0 0 0 0 0 0 3.4617 -0.7904 0.0710 N 0 0 0 0 0 0 2.2764 -0.0047 0.0234 C 0 0 0 0 0 0 2.1091 0.9963 0.9887 C 0 0 0 0 0 0 1.0868 1.8440 0.9854 N 0 0 0 0 0 0 0.2030 1.6936 0.0027 C 0 0 0 0 0 0 0.2421 0.7868 -0.9641 N 0 0 0 0 0 0 1.7881 -1.7410 -1.6986 H 0 0 0 0 0 0 1.2721 -0.0672 -0.9718 C 0 0 0 0 0 0 1.3215 -0.9603 -1.9949 O 0 0 0 0 0 0 2.9899 1.1572 1.9806 N 0 0 0 0 0 0 10.8322 -4.2333 0.6996 H 0 0 0 0 0 0 10.0735 -3.2447 -0.5425 H 0 0 0 0 0 0 9.9989 -2.7562 1.1682 H 0 0 0 0 0 0 6.5110 -5.5728 0.8304 H 0 0 0 0 0 0 4.2628 -4.6134 0.4286 H 0 0 0 0 0 0 6.0804 -0.8075 -0.5126 H 0 0 0 0 0 0 8.2924 -1.7500 -0.1097 H 0 0 0 0 0 0 4.2439 -0.3514 0.5331 H 0 0 0 0 0 0 -0.6328 2.3770 -0.0059 H 0 0 0 0 0 0 3.3521 0.3066 2.3792 H 0 0 0 0 0 0 2.6736 1.8208 2.6718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00331577 > -149.524 > 0.000115199 > 1 > ZINC00331577-216 $$$$ ZINC00332570 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.8002 3.5536 4.3330 C 0 0 0 0 0 0 2.2306 3.9430 3.1068 C 0 0 0 0 0 0 1.3313 3.0895 2.4386 C 0 0 0 0 0 0 0.9874 1.8311 2.9949 C 0 0 0 0 0 0 1.5738 1.4455 4.2208 C 0 0 0 0 0 0 2.4735 2.3031 4.8897 C 0 0 0 0 0 0 1.2233 0.1031 4.7829 C 0 0 0 0 0 0 1.6721 -0.2885 5.8585 O 0 0 0 0 0 0 0.4117 -0.6524 4.0349 N 0 0 0 0 0 0 0.2015 -1.5678 4.3921 H 0 0 0 0 0 0 -0.1568 -0.3284 2.8601 C 0 0 0 0 0 0 -0.8532 -1.1623 2.2839 O 0 0 0 0 0 0 0.0728 0.9221 2.3590 N 0 0 0 0 0 0 -0.6259 1.3291 1.1242 C 0 0 0 0 0 0 0.2233 1.0492 -0.1340 C 0 0 0 0 0 0 -0.3476 1.7308 -1.3768 C 0 0 0 0 0 0 -0.5397 2.9460 -1.3802 O 0 0 0 0 0 0 -0.6118 0.9556 -2.4361 N 0 0 0 0 0 0 -1.1173 1.5150 -3.6069 N 0 0 0 0 0 0 3.4898 4.2109 4.8437 H 0 0 0 0 0 0 2.4844 4.9002 2.6742 H 0 0 0 0 0 0 0.9273 3.4266 1.4953 H 0 0 0 0 0 0 2.9154 1.9997 5.8290 H 0 0 0 0 0 0 -0.9129 2.3790 1.1866 H 0 0 0 0 0 0 -1.5858 0.8176 1.0259 H 0 0 0 0 0 0 0.3132 -0.0260 -0.2934 H 0 0 0 0 0 0 1.2365 1.4285 0.0005 H 0 0 0 0 0 0 -0.4422 -0.0399 -2.4091 H 0 0 0 0 0 0 -2.1349 1.5003 -3.5675 H 0 0 0 0 0 0 -0.8388 2.4972 -3.6208 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00332570 > -16.8249 > 6.5029e-05 > 1 > ZINC00332570-217 $$$$ ZINC00333072 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.4690 -5.2835 5.5841 C 0 0 0 0 0 0 -0.7286 -4.5475 5.3826 O 0 0 0 0 0 0 -0.6946 -3.4755 4.5187 C 0 0 0 0 0 0 -1.8950 -2.7598 4.3440 C 0 0 0 0 0 0 -1.9558 -1.6498 3.4800 C 0 0 0 0 0 0 -0.8091 -1.2341 2.7755 C 0 0 0 0 0 0 0.3974 -1.9484 2.9428 C 0 0 0 0 0 0 0.4570 -3.0590 3.8069 C 0 0 0 0 0 0 -0.8985 -0.1740 1.9484 N 0 0 0 0 0 0 0.1515 0.5438 1.5418 N 0 0 0 0 0 0 0.0258 1.4666 0.6368 C 0 0 0 0 0 0 -1.0133 1.8436 -0.2892 C 0 0 0 0 0 0 -0.7446 2.8612 -1.0329 N 0 0 0 0 0 0 0.6222 3.2658 -0.6718 N 0 0 0 0 0 0 0.9930 2.4457 0.2508 C 0 0 0 0 0 0 2.2105 2.4377 0.8968 N 0 0 0 0 0 0 -2.1664 1.0898 -0.3568 N 0 0 0 0 0 0 1.2572 -4.6559 6.0021 H 0 0 0 0 0 0 0.2804 -6.0903 6.2923 H 0 0 0 0 0 0 0.8200 -5.7357 4.6556 H 0 0 0 0 0 0 -2.7791 -3.0683 4.8821 H 0 0 0 0 0 0 -2.8917 -1.1225 3.3717 H 0 0 0 0 0 0 1.2859 -1.6516 2.4057 H 0 0 0 0 0 0 1.3998 -3.5741 3.9034 H 0 0 0 0 0 0 -1.8147 0.2557 1.8987 H 0 0 0 0 0 0 2.4126 1.7805 1.6348 H 0 0 0 0 0 0 2.9361 3.1080 0.7048 H 0 0 0 0 0 0 -2.1192 0.1236 -0.0679 H 0 0 0 0 0 0 -2.8209 1.2552 -1.1045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00333072 > 52.2419 > 0.000137807 > 1 > ZINC00333072-218 $$$$ ZINC00338746 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.5019 2.1526 -0.4719 C 0 0 0 0 0 0 1.8965 1.9828 -0.5678 C 0 0 0 0 0 0 2.4853 0.7567 -0.2067 C 0 0 0 0 0 0 1.6780 -0.3030 0.2524 C 0 0 0 0 0 0 0.2831 -0.1341 0.3487 C 0 0 0 0 0 0 -0.3110 1.0940 -0.0130 C 0 0 0 0 0 0 -1.8167 1.2772 0.0956 C 0 0 0 0 0 0 -2.2738 1.6503 1.4975 C 0 0 0 0 0 0 -2.3070 3.1309 1.8523 C 0 0 0 0 0 0 -2.0002 4.0155 1.0452 O 0 0 0 0 0 0 -2.7069 3.3860 3.1234 N 0 0 0 0 0 0 -3.0610 2.3560 4.0165 C 0 0 0 0 0 0 -3.0418 1.0910 3.7081 N 0 0 0 0 0 0 -2.6114 0.7355 2.3366 N 0 0 0 0 0 0 -3.5678 2.8299 5.6949 S 0 0 0 0 0 0 -2.7671 4.7267 3.5295 N 0 0 0 0 0 0 3.8365 0.6055 -0.3029 O 0 0 0 0 0 0 0.0623 3.1015 -0.7462 H 0 0 0 0 0 0 2.5162 2.7957 -0.9176 H 0 0 0 0 0 0 2.1158 -1.2486 0.5356 H 0 0 0 0 0 0 -0.3296 -0.9489 0.7083 H 0 0 0 0 0 0 -2.1504 2.0320 -0.6177 H 0 0 0 0 0 0 -2.3093 0.3514 -0.2030 H 0 0 0 0 0 0 -3.7942 1.5863 6.1255 H 0 0 0 0 0 0 -2.0086 4.9091 4.1832 H 0 0 0 0 0 0 -2.6105 5.3026 2.7012 H 0 0 0 0 0 0 4.1408 -0.2495 -0.0423 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00338746 > 47.9656 > 8.807e-05 > 1 > ZINC00338746-219 $$$$ ZINC00339390 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.4012 -3.7063 -1.2297 C 0 0 0 0 0 0 2.3566 -2.2142 -0.9071 C 0 0 0 0 0 0 3.3770 -1.5547 -1.0996 O 0 0 0 0 0 0 1.2330 -1.6544 -0.3921 N 0 0 0 0 0 0 -0.0717 -2.3370 -0.2870 C 0 0 0 0 0 0 -0.5691 -3.0279 -1.5497 C 0 0 0 0 0 0 -0.5789 -2.3370 -2.7809 C 0 0 0 0 0 0 -1.0365 -2.9760 -3.9490 C 0 0 0 0 0 0 -1.4939 -4.3063 -3.8913 C 0 0 0 0 0 0 -1.4983 -4.9955 -2.6635 C 0 0 0 0 0 0 -1.0408 -4.3572 -1.4943 C 0 0 0 0 0 0 1.2706 -0.2915 0.0322 C 0 0 0 0 0 0 1.4508 0.7895 -0.8579 C 0 0 0 0 0 0 1.4296 2.0624 -0.4456 N 0 0 0 0 0 0 1.2484 2.2528 0.8502 C 0 0 0 0 0 0 1.1025 1.3387 1.7901 N 0 0 0 0 0 0 1.3121 -1.7338 2.0143 H 0 0 0 0 0 0 1.1164 0.0599 1.3860 C 0 0 0 0 0 0 0.9899 -0.9099 2.3366 O 0 0 0 0 0 0 1.2209 3.5445 1.2671 N 0 0 0 0 0 0 1.6203 0.6261 -2.1733 N 0 0 0 0 0 0 1.8797 -4.2981 -0.4787 H 0 0 0 0 0 0 1.9576 -3.8985 -2.2064 H 0 0 0 0 0 0 3.4350 -4.0504 -1.2629 H 0 0 0 0 0 0 -0.0173 -3.0643 0.5241 H 0 0 0 0 0 0 -0.8469 -1.6264 0.0063 H 0 0 0 0 0 0 -0.2373 -1.3127 -2.8345 H 0 0 0 0 0 0 -1.0398 -2.4430 -4.8889 H 0 0 0 0 0 0 -1.8468 -4.7955 -4.7878 H 0 0 0 0 0 0 -1.8557 -6.0142 -2.6187 H 0 0 0 0 0 0 -1.0524 -4.8971 -0.5585 H 0 0 0 0 0 0 1.3116 3.7057 2.2563 H 0 0 0 0 0 0 1.5560 4.2417 0.6240 H 0 0 0 0 0 0 2.1988 -0.1767 -2.3849 H 0 0 0 0 0 0 1.9330 1.4685 -2.6287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00339390 > -151.968 > 0.000100229 > 1 > ZINC00339390-220 $$$$ ZINC00341647 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.8439 8.3649 -0.0909 C 0 0 0 0 0 0 5.6854 7.3908 -0.1469 C 0 0 0 0 0 0 4.5502 7.6856 -0.9275 C 0 0 0 0 0 0 3.4709 6.7828 -0.9809 C 0 0 0 0 0 0 3.5132 5.5732 -0.2466 C 0 0 0 0 0 0 4.6589 5.2796 0.5237 C 0 0 0 0 0 0 5.7377 6.1830 0.5764 C 0 0 0 0 0 0 2.4752 4.6025 -0.2681 N 0 0 0 0 0 0 1.1904 4.7377 -0.6359 C 0 0 0 0 0 0 0.6544 5.7884 -0.9724 O 0 0 0 0 0 0 0.4074 3.4935 -0.5818 C 0 0 0 0 0 0 -0.8123 3.1407 -0.0389 C 0 0 0 0 0 0 -1.1056 1.8065 -0.3722 N 0 0 0 0 0 0 1.6968 2.2980 -1.8076 H 0 0 0 0 0 0 -0.0647 1.4114 -1.0942 C 0 0 0 0 0 0 0.8602 2.3619 -1.2461 N 0 0 0 0 0 0 -1.6966 4.0013 0.8029 C 0 0 0 0 0 0 -1.3070 4.9852 1.4308 O 0 0 0 0 0 0 -2.9686 3.5891 0.8079 N 0 0 0 0 0 0 -3.9540 4.2645 1.5319 N 0 0 0 0 0 0 7.3706 8.2911 0.8610 H 0 0 0 0 0 0 7.5513 8.1552 -0.8933 H 0 0 0 0 0 0 6.4934 9.3917 -0.2010 H 0 0 0 0 0 0 4.4985 8.6061 -1.4908 H 0 0 0 0 0 0 2.6213 7.0399 -1.5959 H 0 0 0 0 0 0 4.7198 4.3619 1.0899 H 0 0 0 0 0 0 6.6042 5.9452 1.1764 H 0 0 0 0 0 0 2.7061 3.7041 0.1206 H 0 0 0 0 0 0 0.0161 0.4242 -1.5274 H 0 0 0 0 0 0 -3.1897 2.7411 0.3016 H 0 0 0 0 0 0 -3.4901 4.7578 2.2957 H 0 0 0 0 0 0 -4.3715 4.9750 0.9334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00341647 > 12.0404 > 0.000117949 > 1 > ZINC00341647-221 $$$$ ZINC00341647 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.3259 8.5799 -0.5377 C 0 0 0 0 0 0 5.2869 7.4800 -0.4530 C 0 0 0 0 0 0 4.1217 7.5456 -1.2414 C 0 0 0 0 0 0 3.1545 6.5256 -1.1653 C 0 0 0 0 0 0 3.3414 5.4282 -0.2897 C 0 0 0 0 0 0 4.5187 5.3618 0.4864 C 0 0 0 0 0 0 5.4842 6.3834 0.4084 C 0 0 0 0 0 0 2.4220 4.3499 -0.1782 N 0 0 0 0 0 0 1.1104 4.3449 -0.4732 C 0 0 0 0 0 0 0.4514 5.3305 -0.7860 O 0 0 0 0 0 0 0.4272 3.0172 -0.3181 C 0 0 0 0 0 0 -0.8273 2.7419 0.1705 C 0 0 0 0 0 0 -0.9909 1.3862 0.1076 N 0 0 0 0 0 0 -1.8250 0.9164 0.4560 H 0 0 0 0 0 0 0.0936 0.8241 -0.4545 C 0 0 0 0 0 0 -1.8691 3.6152 0.8125 C 0 0 0 0 0 0 -2.7193 3.0598 1.5049 O 0 0 0 0 0 0 -1.8891 4.9275 0.5489 N 0 0 0 0 0 0 -2.9015 5.7355 1.0661 N 0 0 0 0 0 0 6.8590 8.6890 0.4074 H 0 0 0 0 0 0 7.0535 8.3535 -1.3175 H 0 0 0 0 0 0 5.8613 9.5386 -0.7710 H 0 0 0 0 0 0 3.9655 8.3801 -1.9108 H 0 0 0 0 0 0 2.2818 6.6113 -1.7959 H 0 0 0 0 0 0 4.6986 4.5361 1.1591 H 0 0 0 0 0 0 6.3784 6.3241 1.0132 H 0 0 0 0 0 0 2.8003 3.5246 0.2558 H 0 0 0 0 0 0 0.2331 -0.2287 -0.6544 H 0 0 0 0 0 0 -1.1876 5.3629 -0.0508 H 0 0 0 0 0 0 -3.6230 5.1347 1.4685 H 0 0 0 0 0 0 -2.5314 6.3218 1.8130 H 0 0 0 0 0 0 0.9644 1.8184 -0.7209 N 0 3 0 0 0 0 1.8553 1.7091 -1.1963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 32 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00341647 > 29.6001 > 0.000155744 > 1 > ZINC00341647-222 $$$$ ZINC00342017 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.0287 -5.2537 0.1271 C 0 0 0 0 0 0 -2.8037 -3.9816 0.0672 C 0 0 0 0 0 0 -2.4427 -2.6617 0.0129 C 0 0 0 0 0 0 -3.6715 -1.9404 -0.0300 C 0 0 0 0 0 0 -4.6830 -2.8571 0.0108 C 0 0 0 0 0 0 -4.1593 -4.1156 0.0689 O 0 0 0 0 0 0 -6.1471 -2.6826 0.0016 C 0 0 0 0 0 0 -6.6816 -1.5800 -0.0087 O 0 0 0 0 0 0 -6.8601 -3.8005 0.0055 N 0 0 0 0 0 0 -1.0502 -2.0868 -0.0055 C 0 0 0 0 0 0 -1.0756 -0.6689 0.0611 O 0 0 0 0 0 0 0.1095 0.0318 -0.0338 C 0 0 0 0 0 0 1.3808 -0.5963 0.0271 C 0 0 0 0 0 0 2.5641 0.1621 -0.0432 C 0 0 0 0 0 0 2.4984 1.5591 -0.1765 C 0 0 0 0 0 0 1.2456 2.1952 -0.2390 C 0 0 0 0 0 0 0.0487 1.4455 -0.1656 C 0 0 0 0 0 0 -1.2675 2.1655 -0.2675 C 0 0 0 0 0 0 -2.1743 1.7997 -1.0055 O 0 0 0 0 0 0 -1.3977 3.2371 0.5061 N 0 0 0 0 0 0 -1.8153 -5.5253 1.1608 H 0 0 0 0 0 0 -2.5857 -6.0717 -0.3299 H 0 0 0 0 0 0 -1.0807 -5.1577 -0.4020 H 0 0 0 0 0 0 -3.8027 -0.8682 -0.0847 H 0 0 0 0 0 0 -6.3634 -4.6767 0.0133 H 0 0 0 0 0 0 -7.8632 -3.7364 -0.0037 H 0 0 0 0 0 0 -0.5537 -2.4147 -0.9201 H 0 0 0 0 0 0 -0.5063 -2.4945 0.8475 H 0 0 0 0 0 0 1.4791 -1.6651 0.1345 H 0 0 0 0 0 0 3.5243 -0.3309 0.0032 H 0 0 0 0 0 0 3.4069 2.1409 -0.2397 H 0 0 0 0 0 0 1.2051 3.2674 -0.3658 H 0 0 0 0 0 0 -0.6591 3.4867 1.1406 H 0 0 0 0 0 0 -2.2767 3.7265 0.4784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00342017 > -26.0001 > 0.0001485 > 1 > ZINC00342017-223 $$$$ ZINC00342020 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.4642 0.4816 -3.2378 C 0 0 0 0 0 0 -0.5269 1.3411 -2.5297 C 0 0 0 0 0 0 -0.7638 1.6104 -1.2077 C 0 0 0 0 0 0 -1.8620 2.5191 -1.2045 C 0 0 0 0 0 0 -2.2164 2.7345 -2.5055 C 0 0 0 0 0 0 -1.4018 2.0139 -3.3284 O 0 0 0 0 0 0 -3.2773 3.5755 -3.0891 C 0 0 0 0 0 0 -4.0311 4.2544 -2.4018 O 0 0 0 0 0 0 -3.3695 3.5541 -4.4115 N 0 0 0 0 0 0 -0.0215 1.0715 -0.0121 C 0 0 0 0 0 0 -0.6427 1.4534 1.2075 O 0 0 0 0 0 0 -0.0799 1.0295 2.3912 C 0 0 0 0 0 0 1.1056 0.2584 2.4845 C 0 0 0 0 0 0 1.6090 -0.1281 3.7432 C 0 0 0 0 0 0 0.9433 0.2538 4.9300 C 0 0 0 0 0 0 -0.2456 1.0058 4.8353 C 0 0 0 0 0 0 -0.7462 1.3940 3.5774 C 0 0 0 0 0 0 1.4566 -0.1620 6.2771 C 0 0 0 0 0 0 0.7089 -0.3894 7.2200 O 0 0 0 0 0 0 2.7756 -0.1995 6.4131 N 0 0 0 0 0 0 0.0932 -0.5394 -3.3266 H 0 0 0 0 0 0 0.6613 0.8583 -4.2417 H 0 0 0 0 0 0 1.4112 0.4535 -2.6990 H 0 0 0 0 0 0 -2.3446 2.9674 -0.3478 H 0 0 0 0 0 0 -2.7221 2.9751 -4.9218 H 0 0 0 0 0 0 -4.0785 4.1100 -4.8579 H 0 0 0 0 0 0 0.0132 -0.0160 -0.0924 H 0 0 0 0 0 0 1.0006 1.4509 -0.0500 H 0 0 0 0 0 0 1.6461 -0.0559 1.6053 H 0 0 0 0 0 0 2.5020 -0.7336 3.7875 H 0 0 0 0 0 0 -0.7764 1.2878 5.7342 H 0 0 0 0 0 0 -1.6556 1.9746 3.5201 H 0 0 0 0 0 0 3.3649 0.0655 5.6431 H 0 0 0 0 0 0 3.1466 -0.4415 7.3170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00342020 > -40.3035 > 6.92763e-05 > 1 > ZINC00342020-224 $$$$ ZINC00344162 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0369 2.3655 -1.8604 C 0 0 0 0 0 0 0.7622 2.9635 -0.8702 C 0 0 0 0 0 0 0.2290 3.2008 0.4096 C 0 0 0 0 0 0 -1.1004 2.8444 0.7099 C 0 0 0 0 0 0 -1.9182 2.2373 -0.2863 C 0 0 0 0 0 0 -1.3667 2.0063 -1.5676 C 0 0 0 0 0 0 -3.3227 1.8260 -0.0731 C 0 0 0 0 0 0 -3.9377 1.9786 1.0455 N 0 0 0 0 0 0 -5.2224 1.5614 1.1115 N 0 0 0 0 0 0 -6.0081 1.7195 2.1903 C 0 0 0 0 0 0 -5.6150 2.2389 3.2341 O 0 0 0 0 0 0 -7.4453 1.1974 2.1034 C 0 0 0 0 0 0 -8.0749 1.6967 0.8420 C 0 0 0 0 0 0 -7.9345 1.0616 -0.3311 N 0 0 0 0 0 0 -8.5733 1.7252 -1.3667 N 0 0 0 0 0 0 -9.1937 2.8270 -0.9434 C 0 0 0 0 0 0 -9.0440 3.1656 0.7715 S 0 0 0 0 0 0 -9.9059 3.6571 -1.7814 N 0 0 0 0 0 0 -1.5494 3.1061 1.9736 O 0 0 0 0 0 0 0.3701 2.1824 -2.8447 H 0 0 0 0 0 0 1.7832 3.2415 -1.0887 H 0 0 0 0 0 0 0.8430 3.6608 1.1705 H 0 0 0 0 0 0 -1.9630 1.5482 -2.3435 H 0 0 0 0 0 0 -3.8450 1.3744 -0.9186 H 0 0 0 0 0 0 -5.6096 1.1491 0.2711 H 0 0 0 0 0 0 -7.4466 0.1075 2.1157 H 0 0 0 0 0 0 -8.0216 1.5422 2.9622 H 0 0 0 0 0 0 -10.1195 3.3217 -2.7083 H 0 0 0 0 0 0 -10.5359 4.3406 -1.3917 H 0 0 0 0 0 0 -2.4566 2.8373 2.0870 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00344162 > -3.94982 > 0.000230618 > 1 > ZINC00344162-225 $$$$ ZINC00348543 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1351 5.8705 0.8909 C 0 0 0 0 0 0 2.0201 4.7880 0.2448 C 0 0 1 0 0 0 2.8059 4.6045 0.9798 H 0 0 0 0 0 0 1.3071 3.4411 0.0923 C 0 0 0 0 0 0 2.0879 2.2656 0.0335 C 0 0 0 0 0 0 1.4780 1.0061 -0.1211 C 0 0 0 0 0 0 0.0776 0.9094 -0.2176 C 0 0 0 0 0 0 -0.7104 2.0738 -0.1594 C 0 0 0 0 0 0 -0.1009 3.3336 -0.0037 C 0 0 0 0 0 0 2.6657 5.3128 -1.0783 C 0 0 1 0 0 0 2.0630 4.7269 -2.3497 C 0 0 0 0 0 0 2.7860 3.9788 -3.2126 C 0 0 0 0 0 0 4.1205 3.7197 -3.0103 O 0 0 0 0 0 0 4.8019 4.3425 -1.9922 C 0 0 0 0 0 0 4.1740 5.1091 -1.0730 C 0 0 0 0 0 0 4.8991 5.7939 -0.0504 C 0 0 0 0 0 0 5.4741 6.3393 0.7933 N 0 0 0 0 0 0 6.1594 4.0928 -2.0493 N 0 0 0 0 0 0 2.3171 3.4061 -4.3787 N 0 0 0 0 0 0 0.6961 5.0558 -2.6046 C 0 0 0 0 0 0 -0.4022 5.3559 -2.8207 N 0 0 0 0 0 0 1.7160 6.7650 1.1186 H 0 0 0 0 0 0 0.3161 6.1751 0.2386 H 0 0 0 0 0 0 0.7067 5.5188 1.8303 H 0 0 0 0 0 0 3.1650 2.3256 0.0983 H 0 0 0 0 0 0 2.0856 0.1140 -0.1674 H 0 0 0 0 0 0 -0.3920 -0.0563 -0.3372 H 0 0 0 0 0 0 -1.7858 2.0029 -0.2372 H 0 0 0 0 0 0 -0.7341 4.2078 0.0263 H 0 0 0 0 0 0 2.5315 6.3934 -1.1420 H 0 0 0 0 0 0 6.8295 4.4839 -1.3998 H 0 0 0 0 0 0 6.5487 3.5220 -2.7874 H 0 0 0 0 0 0 2.9062 2.7821 -4.9121 H 0 0 0 0 0 0 1.3335 3.3783 -4.6146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 3 0 0 0 M END > ZINC00348543 > 2_R_4_10_1_3 > 36.1576 > 0.000196977 > 1 > 2_R_4_10_1_3 > 10_ANR_2_11_15_30 > 2_R_4_10_1_3 > 10_ANR_2_11_15_30 > ZINC00348543-226 $$$$ ZINC00348546 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.6831 6.3657 -0.3614 C 0 0 0 0 0 0 -2.2521 5.0286 -0.8724 C 0 0 2 0 0 0 -1.7006 4.8326 -1.7937 H 0 0 0 0 0 0 -3.7171 5.1265 -1.3086 C 0 0 0 0 0 0 -4.6006 6.1026 -0.7892 C 0 0 0 0 0 0 -5.9441 6.1430 -1.2089 C 0 0 0 0 0 0 -6.4184 5.2131 -2.1526 C 0 0 0 0 0 0 -5.5469 4.2404 -2.6761 C 0 0 0 0 0 0 -4.2038 4.1988 -2.2559 C 0 0 0 0 0 0 -1.9739 3.8783 0.1484 C 0 0 2 0 0 0 -3.2004 3.4136 0.9247 C 0 0 0 0 0 0 -3.6814 2.1542 0.8276 C 0 0 0 0 0 0 -3.0780 1.2032 0.0399 O 0 0 0 0 0 0 -1.8709 1.4650 -0.5626 C 0 0 0 0 0 0 -1.3039 2.6915 -0.5294 C 0 0 0 0 0 0 -0.0243 2.9391 -1.1139 C 0 0 0 0 0 0 1.0039 3.1558 -1.5994 N 0 0 0 0 0 0 -1.3404 0.3424 -1.1682 N 0 0 0 0 0 0 -4.7875 1.6557 1.4877 N 0 0 0 0 0 0 -3.7873 4.3755 1.8035 C 0 0 0 0 0 0 -4.2357 5.1506 2.5390 N 0 0 0 0 0 0 -0.6067 6.2961 -0.2011 H 0 0 0 0 0 0 -1.8485 7.1653 -1.0846 H 0 0 0 0 0 0 -2.1313 6.6680 0.5856 H 0 0 0 0 0 0 -4.2720 6.8239 -0.0557 H 0 0 0 0 0 0 -6.6120 6.8887 -0.8023 H 0 0 0 0 0 0 -7.4496 5.2458 -2.4733 H 0 0 0 0 0 0 -5.9088 3.5239 -3.3992 H 0 0 0 0 0 0 -3.5479 3.4413 -2.6604 H 0 0 0 0 0 0 -1.2501 4.2200 0.8894 H 0 0 0 0 0 0 -1.8243 -0.5443 -1.1260 H 0 0 0 0 0 0 -0.4466 0.3303 -1.6424 H 0 0 0 0 0 0 -5.1298 0.7282 1.2790 H 0 0 0 0 0 0 -5.4290 2.2478 1.9992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 3 0 0 0 M END > ZINC00348546 > 2_S_4_10_1_3 > 36.1577 > 0.000101392 > 1 > 2_S_4_10_1_3 > 10_ANS_2_11_15_30 > 2_S_4_10_1_3 > 10_ANS_2_11_15_30 > ZINC00348546-227 $$$$ ZINC00349973 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.8148 4.6117 6.0026 C 0 0 0 0 0 0 -4.3213 3.3229 6.3382 O 0 0 0 0 0 0 -3.1655 2.8887 5.7289 C 0 0 0 0 0 0 -2.6953 1.6118 6.0938 C 0 0 0 0 0 0 -1.5219 1.0838 5.5220 C 0 0 0 0 0 0 -0.8042 1.8268 4.5621 C 0 0 0 0 0 0 -1.2591 3.1146 4.2031 C 0 0 0 0 0 0 -2.4333 3.6409 4.7769 C 0 0 0 0 0 0 0.3806 1.2859 4.0092 N 0 0 0 0 0 0 0.6389 1.1425 2.6983 C 0 0 0 0 0 0 1.8258 0.5640 2.5505 N 0 0 0 0 0 0 2.2679 0.3409 3.8453 N 0 0 0 0 0 0 1.3996 0.7547 4.7217 N 0 0 0 0 0 0 -0.4425 1.6081 1.3768 S 0 0 0 0 0 0 0.6524 1.2327 -0.0354 C 0 0 0 0 0 0 0.0508 1.5469 -1.4048 C 0 0 0 0 0 0 0.7871 1.7272 -2.3728 O 0 0 0 0 0 0 -1.2847 1.6025 -1.5020 N 0 0 0 0 0 0 -1.9012 1.8606 -2.7252 N 0 0 0 0 0 0 -4.0970 5.3924 6.2576 H 0 0 0 0 0 0 -5.0635 4.6800 4.9427 H 0 0 0 0 0 0 -5.7264 4.8058 6.5676 H 0 0 0 0 0 0 -3.2416 1.0336 6.8251 H 0 0 0 0 0 0 -1.1733 0.1054 5.8212 H 0 0 0 0 0 0 -0.7081 3.7082 3.4879 H 0 0 0 0 0 0 -2.7496 4.6268 4.4725 H 0 0 0 0 0 0 0.9199 0.1757 -0.0175 H 0 0 0 0 0 0 1.5790 1.7984 0.0702 H 0 0 0 0 0 0 -1.8567 1.4563 -0.6808 H 0 0 0 0 0 0 -2.0146 2.8670 -2.8328 H 0 0 0 0 0 0 -1.2624 1.5569 -3.4616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00349973 > 13.5873 > 7.96399e-05 > 1 > ZINC00349973-228 $$$$ ZINC00350598 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.5498 5.6991 3.3460 C 0 0 0 0 0 0 3.6973 5.7644 2.3193 C 0 0 1 0 0 0 3.5601 6.6540 1.7041 H 0 0 0 0 0 0 5.0540 5.9798 3.0130 C 0 0 0 0 0 0 5.1505 6.7498 3.9683 O 0 0 0 0 0 0 6.1135 5.3124 2.5352 N 0 0 0 0 0 0 7.3781 5.4740 3.1002 N 0 0 0 0 0 0 3.6675 4.2989 1.2209 S 0 0 0 0 0 0 2.2361 4.6740 0.2499 C 0 0 0 0 0 0 1.8330 5.8963 -0.0793 N 0 0 0 0 0 0 0.6600 5.6958 -0.7903 N 0 0 0 0 0 0 0.3726 4.4302 -0.8856 N 0 0 0 0 0 0 1.3747 3.7760 -0.2562 N 0 0 0 0 0 0 1.4524 2.3734 -0.0889 C 0 0 0 0 0 0 0.3345 1.6754 0.4178 C 0 0 0 0 0 0 0.3839 0.2768 0.5789 C 0 0 0 0 0 0 1.5479 -0.4323 0.2246 C 0 0 0 0 0 0 2.6603 0.2559 -0.2972 C 0 0 0 0 0 0 2.6119 1.6545 -0.4591 C 0 0 0 0 0 0 2.6411 4.8210 3.9858 H 0 0 0 0 0 0 2.5441 6.5782 3.9923 H 0 0 0 0 0 0 1.5765 5.6603 2.8576 H 0 0 0 0 0 0 5.9959 4.6816 1.7534 H 0 0 0 0 0 0 7.4037 6.3970 3.5362 H 0 0 0 0 0 0 7.4951 4.7935 3.8488 H 0 0 0 0 0 0 -0.5638 2.2148 0.6840 H 0 0 0 0 0 0 -0.4731 -0.2523 0.9708 H 0 0 0 0 0 0 1.5846 -1.5059 0.3466 H 0 0 0 0 0 0 3.5496 -0.2905 -0.5777 H 0 0 0 0 0 0 3.4667 2.1707 -0.8719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00350598 > 2_S_8_4_1_3 > 18.9884 > 0.000113863 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00350598-229 $$$$ ZINC00350599 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.3438 0.0266 -1.9457 C 0 0 0 0 0 0 0.1988 -0.1785 -0.4248 C 0 0 2 0 0 0 1.0449 -0.7699 -0.0741 H 0 0 0 0 0 0 -1.0384 -1.0275 -0.0831 C 0 0 0 0 0 0 -1.4341 -1.8993 -0.8568 O 0 0 0 0 0 0 -1.6519 -0.7885 1.0844 N 0 0 0 0 0 0 -2.7649 -1.5325 1.4744 N 0 0 0 0 0 0 0.2223 1.4307 0.4465 S 0 0 0 0 0 0 1.9305 1.8504 0.2582 C 0 0 0 0 0 0 2.9352 0.9814 0.2682 N 0 0 0 0 0 0 4.0730 1.7645 0.1511 N 0 0 0 0 0 0 3.7745 3.0294 0.0833 N 0 0 0 0 0 0 2.4244 3.0929 0.1291 N 0 0 0 0 0 0 1.6642 4.2861 0.1073 C 0 0 0 0 0 0 0.5979 4.4590 -0.8048 C 0 0 0 0 0 0 -0.1343 5.6624 -0.8192 C 0 0 0 0 0 0 0.2015 6.7027 0.0687 C 0 0 0 0 0 0 1.2738 6.5426 0.9675 C 0 0 0 0 0 0 2.0064 5.3394 0.9832 C 0 0 0 0 0 0 1.2697 0.5442 -2.1946 H 0 0 0 0 0 0 0.3635 -0.9277 -2.4743 H 0 0 0 0 0 0 -0.4869 0.6075 -2.3473 H 0 0 0 0 0 0 -1.3090 -0.0550 1.6907 H 0 0 0 0 0 0 -3.6074 -1.0667 1.1422 H 0 0 0 0 0 0 -2.7166 -2.4319 0.9934 H 0 0 0 0 0 0 0.3386 3.6728 -1.4994 H 0 0 0 0 0 0 -0.9515 5.7897 -1.5150 H 0 0 0 0 0 0 -0.3592 7.6269 0.0557 H 0 0 0 0 0 0 1.5375 7.3442 1.6426 H 0 0 0 0 0 0 2.8336 5.2237 1.6696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00350599 > 2_R_8_4_1_3 > 18.8395 > 0.000110741 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC00350599-230 $$$$ ZINC00354257 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.2423 3.8128 0.8877 C 0 0 0 0 0 0 1.8043 3.0539 -0.3697 C 0 0 0 0 0 0 1.2094 1.7154 -0.0292 C 0 0 0 0 0 0 -0.1636 1.3434 0.1351 C 0 0 0 0 0 0 -0.0669 0.0356 0.4777 C 0 0 0 0 0 0 1.2417 -0.3517 0.5045 N 0 0 0 0 0 0 1.5954 -1.2700 0.7338 H 0 0 0 0 0 0 2.0393 0.6926 0.1901 N 0 0 0 0 0 0 -1.1416 -0.7488 0.7366 O 0 0 0 0 0 0 -2.3997 -0.2384 0.4921 C 0 0 0 0 0 0 -2.6001 1.0562 0.1259 C 0 0 0 0 0 0 -1.4736 2.0860 0.0477 C 0 0 2 0 0 0 -1.5515 3.0095 -1.1518 C 0 0 0 0 0 0 -1.5246 2.6731 -2.5172 C 0 0 0 0 0 0 -1.6094 3.7234 -3.4594 C 0 0 0 0 0 0 -1.7170 5.0710 -3.0334 C 0 0 0 0 0 0 -1.7394 5.3940 -1.6577 C 0 0 0 0 0 0 -1.6536 4.3327 -0.7420 C 0 0 0 0 0 0 -1.6428 4.3787 0.6514 N 0 0 0 0 0 0 -1.5479 3.1475 1.1652 C 0 0 0 0 0 0 -1.5499 2.8849 2.3646 O 0 0 0 0 0 0 -3.9087 1.5631 -0.1335 C 0 0 0 0 0 0 -4.9852 1.9434 -0.3320 N 0 0 0 0 0 0 -3.3854 -1.1995 0.6414 N 0 0 0 0 0 0 1.3994 3.9870 1.5566 H 0 0 0 0 0 0 2.9918 3.2450 1.4402 H 0 0 0 0 0 0 2.6753 4.7792 0.6311 H 0 0 0 0 0 0 2.6656 2.9169 -1.0245 H 0 0 0 0 0 0 1.0987 3.6572 -0.9376 H 0 0 0 0 0 0 -1.4366 1.6440 -2.8354 H 0 0 0 0 0 0 -1.5919 3.4962 -4.5160 H 0 0 0 0 0 0 -1.7821 5.8601 -3.7687 H 0 0 0 0 0 0 -1.8194 6.4203 -1.3295 H 0 0 0 0 0 0 -1.7178 5.2250 1.1929 H 0 0 0 0 0 0 -3.1598 -2.1188 0.9969 H 0 0 0 0 0 0 -4.3743 -0.9872 0.5958 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 8 2 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 9 1 0 0 0 6 7 1 0 0 0 6 8 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 11 22 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00354257 > 12_R_20_4_11_13 > 27.7025 > 8.81836e-05 > 1 > 12_R_20_4_11_13 > 12_R_20_4_11_13 > ZINC00354257-231 $$$$ ZINC00354260 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.4250 3.7492 -3.7072 C 0 0 0 0 0 0 0.3306 2.3153 -3.1743 C 0 0 0 0 0 0 1.6076 1.8791 -2.5104 C 0 0 0 0 0 0 1.9341 1.8107 -1.1178 C 0 0 0 0 0 0 3.2027 1.3343 -1.1444 C 0 0 0 0 0 0 3.6141 1.1539 -2.4334 N 0 0 0 0 0 0 4.5150 0.8121 -2.7378 H 0 0 0 0 0 0 2.6251 1.4983 -3.2869 N 0 0 0 0 0 0 3.9363 1.1036 -0.0283 O 0 0 0 0 0 0 3.4279 1.5134 1.1869 C 0 0 0 0 0 0 2.1744 2.0260 1.3148 C 0 0 0 0 0 0 1.1817 2.1067 0.1557 C 0 0 1 0 0 0 0.4017 3.4048 0.0911 C 0 0 0 0 0 0 0.8953 4.7151 -0.0430 C 0 0 0 0 0 0 -0.0400 5.7743 -0.0787 C 0 0 0 0 0 0 -1.4300 5.5158 0.0200 C 0 0 0 0 0 0 -1.9110 4.1939 0.1561 C 0 0 0 0 0 0 -0.9617 3.1595 0.1884 C 0 0 0 0 0 0 -1.1683 1.7856 0.3102 N 0 0 0 0 0 0 -0.0028 1.1291 0.3051 C 0 0 0 0 0 0 0.1201 -0.0857 0.4339 O 0 0 0 0 0 0 1.6698 2.4527 2.5798 C 0 0 0 0 0 0 1.2897 2.7858 3.6225 N 0 0 0 0 0 0 4.3474 1.3581 2.2105 N 0 0 0 0 0 0 -0.5048 4.0488 -4.1898 H 0 0 0 0 0 0 0.6280 4.4553 -2.9027 H 0 0 0 0 0 0 1.2279 3.8383 -4.4398 H 0 0 0 0 0 0 0.0974 1.6400 -3.9983 H 0 0 0 0 0 0 -0.5066 2.2363 -2.4834 H 0 0 0 0 0 0 1.9562 4.9045 -0.1239 H 0 0 0 0 0 0 0.3090 6.7920 -0.1827 H 0 0 0 0 0 0 -2.1296 6.3388 -0.0078 H 0 0 0 0 0 0 -2.9700 3.9936 0.2330 H 0 0 0 0 0 0 -2.0726 1.3537 0.4142 H 0 0 0 0 0 0 4.1209 1.5168 3.1845 H 0 0 0 0 0 0 5.2299 0.8930 2.0453 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 8 2 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 9 1 0 0 0 6 7 1 0 0 0 6 8 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 11 22 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00354260 > 12_S_20_4_11_13 > 27.6941 > 0.00015636 > 1 > 12_S_20_4_11_13 > 12_S_20_4_11_13 > ZINC00354260-232 $$$$ ZINC00367016 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1129 -0.4792 4.5103 C 0 0 0 0 0 0 1.2979 -0.2049 3.8039 C 0 0 0 0 0 0 1.2570 -0.0521 2.4053 C 0 0 0 0 0 0 0.0367 -0.1644 1.7060 C 0 0 0 0 0 0 -1.1629 -0.4599 2.4184 C 0 0 0 0 0 0 -1.1078 -0.6085 3.8207 C 0 0 0 0 0 0 -2.3636 -0.6009 1.8268 N 0 0 0 0 0 0 0.1102 0.0740 -0.0891 S 0 0 0 0 0 0 -1.0338 -0.6057 -0.7194 O 0 0 0 0 0 0 1.4786 -0.2162 -0.5454 O 0 0 0 0 0 0 -0.1371 1.7833 -0.2934 N 0 0 0 0 0 0 -1.4911 2.3424 -0.1146 C 0 0 0 0 0 0 -1.6435 3.0233 1.2568 C 0 0 0 0 0 0 -0.5482 4.0787 1.4864 C 0 0 0 0 0 0 0.8278 3.4061 1.3346 C 0 0 0 0 0 0 0.9732 2.7202 -0.0350 C 0 0 0 0 0 0 -0.6932 4.7168 2.8720 C 0 0 0 0 0 0 -0.5331 4.0412 3.8878 O 0 0 0 0 0 0 -0.9927 6.0215 2.9185 N 0 0 0 0 0 0 -1.1543 6.6627 4.1445 N 0 0 0 0 0 0 0.1380 -0.5904 5.5848 H 0 0 0 0 0 0 2.2351 -0.1078 4.3332 H 0 0 0 0 0 0 2.1632 0.1624 1.8585 H 0 0 0 0 0 0 -2.0049 -0.8175 4.3852 H 0 0 0 0 0 0 -2.3488 -0.7561 0.8194 H 0 0 0 0 0 0 -3.0838 -1.1182 2.3085 H 0 0 0 0 0 0 -1.6764 3.0622 -0.9122 H 0 0 0 0 0 0 -2.2409 1.5592 -0.2334 H 0 0 0 0 0 0 -1.6119 2.2737 2.0482 H 0 0 0 0 0 0 -2.6299 3.4839 1.3249 H 0 0 0 0 0 0 -0.6432 4.8537 0.7250 H 0 0 0 0 0 0 0.9754 2.6763 2.1309 H 0 0 0 0 0 0 1.6210 4.1448 1.4569 H 0 0 0 0 0 0 1.9298 2.2007 -0.1020 H 0 0 0 0 0 0 0.9819 3.4697 -0.8270 H 0 0 0 0 0 0 -1.1332 6.5556 2.0730 H 0 0 0 0 0 0 -1.4457 5.9574 4.8231 H 0 0 0 0 0 0 -0.2502 7.0118 4.4577 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00367016 > 33.6939 > 6.3032e-05 > 1 > ZINC00367016-233 $$$$ ZINC00367528 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.0469 3.6179 2.9203 C 0 0 0 0 0 0 -1.7897 3.3874 1.5073 N 0 0 0 0 0 0 -0.7352 3.8450 0.8318 C 0 0 0 0 0 0 0.1515 4.5266 1.3454 O 0 0 0 0 0 0 -0.7531 3.4388 -0.6068 C 0 0 0 0 0 0 0.1768 3.7320 -1.5947 C 0 0 0 0 0 0 -0.3177 3.1252 -2.7381 N 0 0 0 0 0 0 -1.4607 2.5155 -2.4290 C 0 0 0 0 0 0 -1.7912 2.6606 -1.1525 N 0 0 0 0 0 0 0.1452 3.1671 -3.6367 H 0 0 0 0 0 0 1.4533 4.4711 -1.7347 C 0 0 0 0 0 0 1.9762 4.5312 -2.8480 O 0 0 0 0 0 0 1.9594 5.0277 -0.6240 N 0 0 0 0 0 0 3.1432 5.7901 -0.4298 C 0 0 0 0 0 0 3.3043 6.3964 0.8340 C 0 0 0 0 0 0 4.4485 7.1642 1.1217 C 0 0 0 0 0 0 5.4484 7.3303 0.1455 C 0 0 0 0 0 0 5.3021 6.7234 -1.1159 C 0 0 0 0 0 0 4.1577 5.9553 -1.4042 C 0 0 0 0 0 0 6.5369 8.0611 0.4170 N 0 0 0 0 0 0 -2.9760 3.1333 3.2205 H 0 0 0 0 0 0 -1.2366 3.2156 3.5301 H 0 0 0 0 0 0 -2.1337 4.6857 3.1269 H 0 0 0 0 0 0 -2.4338 2.8414 0.9474 H 0 0 0 0 0 0 -2.0562 1.9626 -3.1419 H 0 0 0 0 0 0 1.3834 4.9086 0.2070 H 0 0 0 0 0 0 2.5469 6.2779 1.5958 H 0 0 0 0 0 0 4.5478 7.6191 2.0960 H 0 0 0 0 0 0 6.0631 6.8361 -1.8737 H 0 0 0 0 0 0 4.0896 5.5010 -2.3799 H 0 0 0 0 0 0 7.2175 8.2705 -0.2987 H 0 0 0 0 0 0 6.6173 8.5837 1.2768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00367528 > -26.9179 > 0.000134006 > 1 > ZINC00367528-234 $$$$ ZINC00367528 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.2430 4.9432 2.4146 C 0 0 0 0 0 0 -1.9144 4.1018 1.2684 N 0 0 0 0 0 0 -0.6560 3.7878 0.9399 C 0 0 0 0 0 0 0.3232 4.1974 1.5516 O 0 0 0 0 0 0 -0.4836 2.9176 -0.2684 C 0 0 0 0 0 0 0.5093 2.9449 -1.2198 C 0 0 0 0 0 0 -0.8735 1.2812 -1.7181 C 0 0 0 0 0 0 -1.3085 1.8662 -0.5848 N 0 0 0 0 0 0 -2.0956 1.5542 -0.0239 H 0 0 0 0 0 0 1.6424 3.9042 -1.4707 C 0 0 0 0 0 0 2.1407 3.8732 -2.5932 O 0 0 0 0 0 0 2.0804 4.6576 -0.4493 N 0 0 0 0 0 0 3.1094 5.6381 -0.4106 C 0 0 0 0 0 0 3.4071 6.1902 0.8538 C 0 0 0 0 0 0 4.4046 7.1737 0.9908 C 0 0 0 0 0 0 5.1145 7.6188 -0.1393 C 0 0 0 0 0 0 4.8227 7.0794 -1.4057 C 0 0 0 0 0 0 3.8252 6.0955 -1.5447 C 0 0 0 0 0 0 6.0622 8.5543 -0.0106 N 0 0 0 0 0 0 -3.3231 5.0618 2.5073 H 0 0 0 0 0 0 -1.8699 4.5057 3.3426 H 0 0 0 0 0 0 -1.8028 5.9366 2.3088 H 0 0 0 0 0 0 -2.6828 3.8303 0.6760 H 0 0 0 0 0 0 -1.3186 0.4339 -2.2194 H 0 0 0 0 0 0 1.5981 4.5247 0.4381 H 0 0 0 0 0 0 2.8752 5.8663 1.7369 H 0 0 0 0 0 0 4.6173 7.5815 1.9684 H 0 0 0 0 0 0 5.3583 7.4155 -2.2818 H 0 0 0 0 0 0 3.6359 5.7198 -2.5377 H 0 0 0 0 0 0 6.6165 8.8631 -0.7970 H 0 0 0 0 0 0 6.3243 8.9297 0.8900 H 0 0 0 0 0 0 0.2218 1.9526 -2.1149 N 0 3 0 0 0 0 0.7795 1.7968 -2.9523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 32 2 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00367528 > 5.05128 > 0.000150498 > 1 > ZINC00367528-235 $$$$ ZINC00370157 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 8.2425 1.1957 1.2292 C 0 0 0 0 0 0 7.0894 2.1674 1.0263 C 0 0 0 0 0 0 6.1953 2.1602 0.0111 C 0 0 0 0 0 0 5.1140 3.2364 -0.0714 C 0 0 2 0 0 0 5.2463 3.7541 -1.0223 H 0 0 0 0 0 0 5.3007 4.2541 0.9744 N 0 0 0 0 0 0 6.1385 4.1849 2.0196 C 0 0 0 0 0 0 6.1312 5.0197 2.9086 O 0 0 0 0 0 0 7.0126 3.1642 2.0104 N 0 0 0 0 0 0 3.7047 2.6531 -0.0327 C 0 0 0 0 0 0 3.0765 2.3475 1.1983 C 0 0 0 0 0 0 1.7797 1.7967 1.2191 C 0 0 0 0 0 0 1.1059 1.5490 0.0102 C 0 0 0 0 0 0 1.7144 1.8719 -1.2146 C 0 0 0 0 0 0 3.0141 2.4091 -1.2406 C 0 0 0 0 0 0 1.0146 1.6846 -2.3679 O 0 0 0 0 0 0 -0.1261 0.9671 0.0040 O 0 0 0 0 0 0 6.2386 1.2022 -1.0720 N 0 3 0 0 0 0 6.4382 0.0197 -0.8132 O 0 0 0 0 0 0 6.0730 1.6130 -2.2161 O 0 5 0 0 0 0 8.8907 1.4895 2.0555 H 0 0 0 0 0 0 7.8619 0.1956 1.4413 H 0 0 0 0 0 0 8.8543 1.1390 0.3279 H 0 0 0 0 0 0 4.6663 5.0385 0.9776 H 0 0 0 0 0 0 7.6685 3.1318 2.7764 H 0 0 0 0 0 0 3.5835 2.5234 2.1363 H 0 0 0 0 0 0 1.3085 1.5515 2.1599 H 0 0 0 0 0 0 3.4714 2.6394 -2.1928 H 0 0 0 0 0 0 0.0905 1.8205 -2.2172 H 0 0 0 0 0 0 -0.1985 0.3562 -0.7151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00370157 > 4_R_6_3_10_5 > 7.60807 > 8.67036e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00370157-236 $$$$ ZINC00370162 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.4678 -1.3215 3.0018 C 0 0 0 0 0 0 3.0225 -0.7111 1.6812 C 0 0 0 0 0 0 2.7943 0.5989 1.4311 C 0 0 0 0 0 0 2.3891 1.0565 0.0298 C 0 0 1 0 0 0 3.1427 1.7693 -0.3072 H 0 0 0 0 0 0 2.4390 -0.0612 -0.9254 N 0 0 0 0 0 0 2.5763 -1.3623 -0.6293 C 0 0 0 0 0 0 2.4723 -2.2311 -1.4785 O 0 0 0 0 0 0 2.8762 -1.6494 0.6487 N 0 0 0 0 0 0 1.0302 1.7532 0.0099 C 0 0 0 0 0 0 -0.1661 1.0135 -0.1559 C 0 0 0 0 0 0 -1.4136 1.6680 -0.1659 C 0 0 0 0 0 0 -1.4663 3.0626 -0.0047 C 0 0 0 0 0 0 -0.2890 3.8064 0.1667 C 0 0 0 0 0 0 0.9599 3.1560 0.1715 C 0 0 0 0 0 0 -0.3937 5.1589 0.3294 O 0 0 0 0 0 0 -2.6430 3.7396 -0.0040 O 0 0 0 0 0 0 2.9816 1.6377 2.4219 N 0 3 0 0 0 0 2.5892 1.4474 3.5681 O 0 0 0 0 0 0 3.5262 2.6814 2.0738 O 0 5 0 0 0 0 2.6830 -1.2149 3.7520 H 0 0 0 0 0 0 3.7002 -2.3831 2.9095 H 0 0 0 0 0 0 4.3598 -0.8151 3.3731 H 0 0 0 0 0 0 2.2384 0.1436 -1.8928 H 0 0 0 0 0 0 3.0165 -2.6249 0.8652 H 0 0 0 0 0 0 -0.1434 -0.0603 -0.2752 H 0 0 0 0 0 0 -2.3270 1.1053 -0.2940 H 0 0 0 0 0 0 1.8656 3.7301 0.3040 H 0 0 0 0 0 0 0.4339 5.5768 0.5145 H 0 0 0 0 0 0 -2.4084 4.6520 0.1235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00370162 > 4_S_6_3_10_5 > 4.52105 > 9.93794e-05 > 1 > 4_S_6_3_10_5 > 4_S_6_3_10_5 > ZINC00370162-237 $$$$ ZINC00370213 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.7956 5.9582 2.2085 C 0 0 0 0 0 0 -4.9923 5.0987 2.4513 C 0 0 0 0 0 0 -5.7496 4.9464 3.5790 C 0 0 0 0 0 0 -6.7390 3.9931 3.2032 C 0 0 0 0 0 0 -6.6087 3.5921 1.9441 N 0 0 0 0 0 0 -5.5328 4.2665 1.4832 N 0 0 0 0 0 0 -5.1042 4.0534 0.1079 C 0 0 0 0 0 0 -3.7456 3.3739 0.0386 C 0 0 0 0 0 0 -3.5571 2.1100 0.6348 C 0 0 0 0 0 0 -2.3009 1.4770 0.5729 C 0 0 0 0 0 0 -1.2149 2.1005 -0.0790 C 0 0 0 0 0 0 -1.4134 3.3593 -0.6945 C 0 0 0 0 0 0 -2.6703 3.9931 -0.6324 C 0 0 0 0 0 0 0.1121 1.3995 -0.1479 C 0 0 0 0 0 0 0.1891 0.1715 -0.1638 O 0 0 0 0 0 0 1.1914 2.1930 -0.1201 N 0 0 0 0 0 0 2.4764 1.6515 -0.1386 N 0 0 0 0 0 0 -7.7878 3.5208 4.1320 N 0 3 0 0 0 0 -7.7901 3.9820 5.2705 O 0 0 0 0 0 0 -8.6021 2.6977 3.7246 O 0 5 0 0 0 0 -3.9136 6.5475 1.2993 H 0 0 0 0 0 0 -3.6366 6.6489 3.0365 H 0 0 0 0 0 0 -2.8980 5.3481 2.1047 H 0 0 0 0 0 0 -5.6285 5.4301 4.5364 H 0 0 0 0 0 0 -5.0842 5.0167 -0.4022 H 0 0 0 0 0 0 -5.8386 3.4358 -0.4121 H 0 0 0 0 0 0 -4.3795 1.6224 1.1408 H 0 0 0 0 0 0 -2.1693 0.5045 1.0278 H 0 0 0 0 0 0 -0.6113 3.8429 -1.2328 H 0 0 0 0 0 0 -2.8060 4.9530 -1.1098 H 0 0 0 0 0 0 1.0826 3.1926 -0.0394 H 0 0 0 0 0 0 2.4412 0.7573 0.3526 H 0 0 0 0 0 0 2.7305 1.4418 -1.1025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00370213 > 39.1114 > 6.51332e-05 > 1 > ZINC00370213-238 $$$$ ZINC00374043 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.4147 1.7585 0.4953 C 0 0 0 0 0 0 -2.1049 1.2737 0.3148 C 0 0 0 0 0 0 -1.0995 2.1057 -0.2243 C 0 0 0 0 0 0 -1.4320 3.4273 -0.6057 C 0 0 0 0 0 0 -2.7420 3.9134 -0.4244 C 0 0 0 0 0 0 -3.7370 3.0816 0.1301 C 0 0 0 0 0 0 -5.1516 3.6017 0.3299 C 0 0 0 0 0 0 -5.4468 3.8671 1.7294 N 0 0 0 0 0 0 -4.5916 4.2516 2.7456 C 0 0 0 0 0 0 -5.3415 4.4126 3.8762 C 0 0 0 0 0 0 -6.6665 4.1135 3.4453 C 0 0 0 0 0 0 -6.7265 3.7972 2.1552 N 0 0 0 0 0 0 -7.8327 4.1633 4.3533 N 0 3 0 0 0 0 -7.6299 4.4757 5.5237 O 0 0 0 0 0 0 -8.9400 3.8936 3.8978 O 0 5 0 0 0 0 0.2860 1.5610 -0.4266 C 0 0 0 0 0 0 0.4780 0.3677 -0.6577 O 0 0 0 0 0 0 1.2860 2.4390 -0.2703 N 0 0 0 0 0 0 2.6143 2.0408 -0.4164 N 0 0 0 0 0 0 -4.1726 1.1099 0.9126 H 0 0 0 0 0 0 -1.8691 0.2542 0.5891 H 0 0 0 0 0 0 -0.6930 4.0745 -1.0555 H 0 0 0 0 0 0 -2.9812 4.9246 -0.7222 H 0 0 0 0 0 0 -5.3083 4.5199 -0.2370 H 0 0 0 0 0 0 -5.8619 2.8663 -0.0519 H 0 0 0 0 0 0 -3.5301 4.3710 2.5791 H 0 0 0 0 0 0 -5.0118 4.7004 4.8631 H 0 0 0 0 0 0 1.0858 3.4002 -0.0385 H 0 0 0 0 0 0 2.9527 1.6882 0.4774 H 0 0 0 0 0 0 2.6302 1.2525 -1.0651 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC00374043 > 41.0705 > 0.000134823 > 1 > ZINC00374043-239 $$$$ ZINC00374056 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.6388 -1.4332 2.5791 C 0 0 0 0 0 0 -2.0119 -1.0967 1.3648 C 0 0 0 0 0 0 -2.2772 0.1453 0.7528 C 0 0 0 0 0 0 -3.1819 1.0432 1.3578 C 0 0 0 0 0 0 -3.8257 0.7088 2.5691 C 0 0 0 0 0 0 -3.5379 -0.5328 3.1835 C 0 0 0 0 0 0 -4.7626 1.6945 3.2060 C 0 0 0 0 0 0 -4.6007 2.9068 3.0684 O 0 0 0 0 0 0 -5.8047 1.1691 3.8637 N 0 0 0 0 0 0 -6.7470 1.9918 4.4798 N 0 0 0 0 0 0 -1.5755 0.5210 -0.5404 C 0 0 0 0 0 0 -0.2110 0.9539 -0.2902 N 0 0 0 0 0 0 0.2490 1.8309 0.6750 C 0 0 0 0 0 0 1.5949 1.9287 0.4893 C 0 0 0 0 0 0 1.8933 1.0865 -0.6237 C 0 0 0 0 0 0 0.7862 0.5080 -1.0925 N 0 0 0 0 0 0 3.2400 0.8707 -1.2000 N 0 3 0 0 0 0 3.3356 0.1117 -2.1608 O 0 0 0 0 0 0 4.2000 1.4494 -0.7039 O 0 5 0 0 0 0 2.7660 2.9995 1.5472 Br 0 0 0 0 0 0 -2.4214 -2.3805 3.0521 H 0 0 0 0 0 0 -1.3161 -1.7884 0.9102 H 0 0 0 0 0 0 -3.3857 2.0009 0.8978 H 0 0 0 0 0 0 -3.9894 -0.8009 4.1279 H 0 0 0 0 0 0 -5.9215 0.1679 3.9132 H 0 0 0 0 0 0 -6.2865 2.8750 4.7041 H 0 0 0 0 0 0 -7.4849 2.2076 3.8116 H 0 0 0 0 0 0 -2.1091 1.3248 -1.0489 H 0 0 0 0 0 0 -1.5700 -0.3367 -1.2155 H 0 0 0 0 0 0 -0.4064 2.2935 1.3990 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00374056 > 46.0598 > 0.000185452 > 1 > ZINC00374056-240 $$$$ ZINC00374653 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.3790 3.1865 1.6159 C 0 0 0 0 0 0 2.6333 3.7680 1.3440 C 0 0 0 0 0 0 3.4509 3.2376 0.3283 C 0 0 0 0 0 0 3.0159 2.1221 -0.4119 C 0 0 0 0 0 0 1.7620 1.5388 -0.1398 C 0 0 0 0 0 0 0.9298 2.0739 0.8667 C 0 0 0 0 0 0 -0.3748 1.4396 1.1341 C 0 0 0 0 0 0 -1.5069 2.0486 1.2363 N 0 0 0 0 0 0 -1.5869 3.3784 0.9784 N 0 0 0 0 0 0 -2.7276 4.0835 1.0200 C 0 0 0 0 0 0 -3.8218 3.6027 1.3126 O 0 0 0 0 0 0 -2.6405 5.5555 0.6403 C 0 0 0 0 0 0 -2.6140 5.6883 -0.8005 N 0 0 0 0 0 0 -3.5182 5.3811 -1.7385 C 0 0 0 0 0 0 -3.0779 5.6751 -2.9477 N 0 0 0 0 0 0 -1.8146 6.1920 -2.7118 N 0 0 0 0 0 0 -1.5337 6.2025 -1.4385 N 0 0 0 0 0 0 -4.7436 4.8181 -1.4385 N 0 0 0 0 0 0 4.9857 3.9487 -0.0028 Cl 0 0 0 0 0 0 0.7708 3.5881 2.4144 H 0 0 0 0 0 0 2.9756 4.6169 1.9182 H 0 0 0 0 0 0 3.6468 1.7144 -1.1886 H 0 0 0 0 0 0 1.4394 0.6832 -0.7165 H 0 0 0 0 0 0 -0.3774 0.3543 1.2431 H 0 0 0 0 0 0 -0.7259 3.8179 0.6838 H 0 0 0 0 0 0 -3.5103 6.0908 1.0215 H 0 0 0 0 0 0 -1.7526 6.0151 1.0748 H 0 0 0 0 0 0 -4.8917 4.3856 -0.5331 H 0 0 0 0 0 0 -5.3066 4.4726 -2.1997 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00374653 > -14.383 > 0.000141926 > 1 > ZINC00374653-241 $$$$ ZINC00374657 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.1977 4.1251 -0.8961 C 0 0 0 0 0 0 0.3639 5.5244 -0.8994 C 0 0 0 0 0 0 1.0995 6.1494 0.1246 C 0 0 0 0 0 0 1.6687 5.3745 1.1524 C 0 0 0 0 0 0 1.5032 3.9748 1.1568 C 0 0 0 0 0 0 0.7668 3.3381 0.1331 C 0 0 0 0 0 0 0.6102 1.8749 0.1627 C 0 0 0 0 0 0 -0.0507 1.2406 -0.7390 N 0 0 0 0 0 0 -0.1351 -0.1051 -0.6206 N 0 0 0 0 0 0 -0.8401 -0.8818 -1.4583 C 0 0 0 0 0 0 -1.4895 -0.4496 -2.4104 O 0 0 0 0 0 0 -0.8520 -2.3773 -1.1705 C 0 0 0 0 0 0 -1.8597 -2.6796 -0.1763 N 0 0 0 0 0 0 -3.1926 -2.5550 -0.1929 C 0 0 0 0 0 0 -3.7299 -2.9644 0.9411 N 0 0 0 0 0 0 -2.6341 -3.3588 1.6909 N 0 0 0 0 0 0 -1.5210 -3.1927 1.0324 N 0 0 0 0 0 0 -3.8818 -2.0483 -1.2774 N 0 0 0 0 0 0 1.3038 7.8614 0.1209 Cl 0 0 0 0 0 0 -0.3710 3.6613 -1.6903 H 0 0 0 0 0 0 -0.0734 6.1192 -1.6880 H 0 0 0 0 0 0 2.2324 5.8570 1.9375 H 0 0 0 0 0 0 1.9466 3.3958 1.9541 H 0 0 0 0 0 0 1.0771 1.3314 0.9861 H 0 0 0 0 0 0 0.3477 -0.5129 0.1668 H 0 0 0 0 0 0 -1.0890 -2.9281 -2.0811 H 0 0 0 0 0 0 0.1259 -2.7145 -0.8265 H 0 0 0 0 0 0 -3.3831 -1.5087 -1.9775 H 0 0 0 0 0 0 -4.8592 -1.8335 -1.1579 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00374657 > -19.622 > 0.000116467 > 1 > ZINC00374657-242 $$$$ ZINC00375610 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.6470 1.8720 0.4963 C 0 0 0 0 0 0 -2.3297 1.3746 0.5009 C 0 0 0 0 0 0 -1.2681 2.1490 -0.0159 C 0 0 0 0 0 0 -1.5496 3.4229 -0.5640 C 0 0 0 0 0 0 -2.8674 3.9214 -0.5689 C 0 0 0 0 0 0 -3.9200 3.1491 -0.0349 C 0 0 0 0 0 0 -5.3422 3.6858 -0.0296 C 0 0 0 0 0 0 -5.7477 4.1487 1.2883 N 0 0 0 0 0 0 -4.9644 4.6407 2.3178 C 0 0 0 0 0 0 -5.8326 4.9631 3.3159 C 0 0 0 0 0 0 -7.1302 4.6575 2.8344 C 0 0 0 0 0 0 -7.0697 4.1736 1.5988 N 0 0 0 0 0 0 -5.4917 5.5204 4.6256 N 0 3 0 0 0 0 -4.3066 5.7314 4.8602 O 0 0 0 0 0 0 -6.4086 5.7456 5.4066 O 0 5 0 0 0 0 0.1265 1.5902 -0.0175 C 0 0 0 0 0 0 0.3314 0.3801 -0.1065 O 0 0 0 0 0 0 1.1119 2.4820 0.1527 N 0 0 0 0 0 0 2.4437 2.0721 0.2075 N 0 0 0 0 0 0 -4.4478 1.2684 0.9007 H 0 0 0 0 0 0 -2.1304 0.3902 0.9028 H 0 0 0 0 0 0 -0.7632 4.0228 -0.9989 H 0 0 0 0 0 0 -3.0670 4.8963 -0.9911 H 0 0 0 0 0 0 -5.4443 4.5121 -0.7338 H 0 0 0 0 0 0 -6.0258 2.9008 -0.3576 H 0 0 0 0 0 0 -3.8882 4.7145 2.2607 H 0 0 0 0 0 0 -8.0861 4.7730 3.3248 H 0 0 0 0 0 0 0.8947 3.4576 0.2898 H 0 0 0 0 0 0 2.4635 1.1421 0.6282 H 0 0 0 0 0 0 2.7952 1.9677 -0.7428 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC00375610 > 13.3704 > 0.000125455 > 1 > ZINC00375610-243 $$$$ ZINC00377473 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.7685 0.9569 0.0420 C 0 0 0 0 0 0 0.4685 -0.4268 0.0225 O 0 0 0 0 0 0 -0.9228 -0.6929 -0.0633 C 0 0 0 0 0 0 -1.1967 -2.1690 0.0519 C 0 0 0 0 0 0 -1.2895 -2.9643 1.2371 C 0 0 0 0 0 0 -1.5094 -4.2042 0.7388 C 0 0 0 0 0 0 -1.5610 -4.1646 -0.6252 N 0 0 0 0 0 0 -1.7045 -4.9469 -1.2490 H 0 0 0 0 0 0 -1.3736 -2.8966 -1.0567 N 0 0 0 0 0 0 -1.6377 -5.3036 1.5213 O 0 0 0 0 0 0 -1.3475 -5.1844 2.8657 C 0 0 0 0 0 0 -1.1017 -3.9815 3.4532 C 0 0 0 0 0 0 -1.1938 -2.6528 2.7041 C 0 0 1 0 0 0 -2.1202 -2.1830 3.0350 H 0 0 0 0 0 0 -0.0471 -1.7088 3.0211 C 0 0 0 0 0 0 1.2753 -2.0391 2.6727 C 0 0 0 0 0 0 2.2971 -1.1160 2.9517 C 0 0 0 0 0 0 2.0756 0.0636 3.5633 N 0 0 0 0 0 0 0.8125 0.3677 3.9137 C 0 0 0 0 0 0 -0.2820 -0.4776 3.6608 C 0 0 0 0 0 0 -0.7682 -3.8824 4.8383 C 0 0 0 0 0 0 -0.5310 -3.8410 5.9714 N 0 0 0 0 0 0 -1.3239 -6.4141 3.5009 N 0 0 0 0 0 0 1.8481 1.0946 0.1036 H 0 0 0 0 0 0 0.4155 1.4518 -0.8636 H 0 0 0 0 0 0 0.3209 1.4453 0.9085 H 0 0 0 0 0 0 -1.4490 -0.1636 0.7322 H 0 0 0 0 0 0 -1.3098 -0.3057 -1.0073 H 0 0 0 0 0 0 1.5059 -2.9632 2.1629 H 0 0 0 0 0 0 3.3194 -1.3310 2.6778 H 0 0 0 0 0 0 0.6668 1.3196 4.4028 H 0 0 0 0 0 0 -1.2746 -0.1730 3.9572 H 0 0 0 0 0 0 -1.0882 -6.5318 4.4788 H 0 0 0 0 0 0 -1.4868 -7.2711 2.9895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 3 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00377473 > 13_R_5_12_15_14 > 1.38901 > 8.47345e-05 > 1 > 13_R_5_12_15_14 > 13_R_5_12_15_14 > ZINC00377473-244 $$$$ ZINC00377476 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.9594 -0.5800 3.7786 C 0 0 0 0 0 0 2.1928 -0.1259 3.2518 O 0 0 0 0 0 0 3.1527 -1.1617 3.1121 C 0 0 0 0 0 0 4.3952 -0.6554 2.4285 C 0 0 0 0 0 0 4.6289 -0.4808 1.0283 C 0 0 0 0 0 0 5.8831 0.0296 1.0042 C 0 0 0 0 0 0 6.3738 0.1412 2.2736 N 0 0 0 0 0 0 7.2798 0.4990 2.5436 H 0 0 0 0 0 0 5.4520 -0.2915 3.1637 N 0 0 0 0 0 0 6.5165 0.3813 -0.1414 O 0 0 0 0 0 0 5.7859 0.3940 -1.3128 C 0 0 0 0 0 0 4.5146 -0.0871 -1.3827 C 0 0 0 0 0 0 3.8063 -0.7474 -0.2007 C 0 0 2 0 0 0 3.8042 -1.8174 -0.4091 H 0 0 0 0 0 0 2.3651 -0.2956 -0.0410 C 0 0 0 0 0 0 1.3027 -1.2063 -0.1897 C 0 0 0 0 0 0 -0.0117 -0.7402 -0.0123 C 0 0 0 0 0 0 -0.3058 0.5339 0.3052 N 0 0 0 0 0 0 0.7134 1.4034 0.4461 C 0 0 0 0 0 0 2.0597 1.0422 0.2698 C 0 0 0 0 0 0 3.7624 -0.0325 -2.5955 C 0 0 0 0 0 0 3.1962 0.0022 -3.6055 N 0 0 0 0 0 0 6.4946 0.9603 -2.3584 N 0 0 0 0 0 0 0.4999 -1.3214 3.1237 H 0 0 0 0 0 0 1.0884 -1.0162 4.7699 H 0 0 0 0 0 0 0.2695 0.2595 3.8658 H 0 0 0 0 0 0 2.7283 -1.9817 2.5314 H 0 0 0 0 0 0 3.3966 -1.5668 4.0956 H 0 0 0 0 0 0 1.4754 -2.2439 -0.4339 H 0 0 0 0 0 0 -0.8497 -1.4131 -0.1191 H 0 0 0 0 0 0 0.4479 2.4175 0.7057 H 0 0 0 0 0 0 2.8397 1.7757 0.4134 H 0 0 0 0 0 0 6.1086 1.0948 -3.2850 H 0 0 0 0 0 0 7.4277 1.3253 -2.2219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 3 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00377476 > 13_S_5_12_15_14 > 1.38901 > 9.08463e-05 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC00377476-245 $$$$ ZINC00377701 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4331 -2.8580 -3.8304 C 0 0 0 0 0 0 2.7237 -3.4191 -3.8715 C 0 0 0 0 0 0 3.4624 -3.5689 -2.6820 C 0 0 0 0 0 0 2.9129 -3.1626 -1.4515 C 0 0 0 0 0 0 1.6147 -2.6062 -1.4030 C 0 0 0 0 0 0 0.8809 -2.4504 -2.6006 C 0 0 0 0 0 0 1.0132 -2.1570 -0.0759 C 0 0 1 0 0 0 1.6441 -2.5448 0.7241 H 0 0 0 0 0 0 1.0151 -0.6539 0.1053 C 0 0 0 0 0 0 -0.0270 0.0197 0.6309 C 0 0 0 0 0 0 0.0599 1.4789 0.7880 C 0 0 0 0 0 0 -0.8541 2.1472 1.2681 O 0 0 0 0 0 0 1.3092 2.0967 0.3344 C 0 0 0 0 0 0 2.2848 1.3290 -0.1941 C 0 0 0 0 0 0 2.1734 -0.0377 -0.3111 O 0 0 0 0 0 0 3.6241 1.8482 -0.6772 C 0 0 0 0 0 0 4.0804 2.9097 0.1369 O 0 0 0 0 0 0 -1.1911 -0.6073 1.0093 O 0 0 0 0 0 0 -1.3580 -1.9486 0.7531 C 0 0 0 0 0 0 -0.3716 -2.7147 0.2263 C 0 0 0 0 0 0 -0.5722 -4.1021 -0.0495 C 0 0 0 0 0 0 -0.7738 -5.2240 -0.2548 N 0 0 0 0 0 0 -2.6284 -2.3775 1.0835 N 0 0 0 0 0 0 3.6404 -3.3058 -0.3185 F 0 0 0 0 0 0 0.8660 -2.7409 -4.7433 H 0 0 0 0 0 0 3.1480 -3.7340 -4.8140 H 0 0 0 0 0 0 4.4537 -3.9965 -2.7085 H 0 0 0 0 0 0 -0.1089 -2.0170 -2.5827 H 0 0 0 0 0 0 1.4233 3.1663 0.4313 H 0 0 0 0 0 0 4.3622 1.0444 -0.6876 H 0 0 0 0 0 0 3.5156 2.2026 -1.7032 H 0 0 0 0 0 0 4.4041 2.5528 0.9513 H 0 0 0 0 0 0 -2.9428 -3.3345 0.9811 H 0 0 0 0 0 0 -3.3047 -1.7378 1.4806 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00377701 > 7_S_9_5_20_8 > 19.6501 > 7.1157e-05 > 1 > 7_S_9_5_20_8 > 7_S_9_5_20_8 > ZINC00377701-246 $$$$ ZINC00386181 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1750 -2.1237 -0.7030 C 0 0 0 0 0 0 0.5700 -0.8452 -0.2629 C 0 0 0 0 0 0 -0.3178 0.2500 -0.3591 C 0 0 0 0 0 0 -1.6122 0.0413 -0.8827 C 0 0 0 0 0 0 -2.0069 -1.2366 -1.3238 C 0 0 0 0 0 0 -1.1129 -2.3193 -1.2372 C 0 0 0 0 0 0 -3.2466 -1.4214 -1.8342 F 0 0 0 0 0 0 0.0316 1.4858 0.0462 N 0 0 0 0 0 0 1.5937 2.2003 0.2023 S 0 0 0 0 0 0 1.3249 3.6417 0.2966 O 0 0 0 0 0 0 2.2702 1.4661 1.2808 O 0 0 0 0 0 0 2.3796 1.8527 -1.3707 C 0 0 0 0 0 0 3.3700 0.8588 -1.4605 C 0 0 0 0 0 0 3.9708 0.5933 -2.7046 C 0 0 0 0 0 0 3.5841 1.3140 -3.8527 C 0 0 0 0 0 0 2.5686 2.3095 -3.7711 C 0 0 0 0 0 0 1.9842 2.5787 -2.5095 C 0 0 0 0 0 0 2.1400 3.1017 -4.9794 C 0 0 0 0 0 0 2.8811 3.2589 -5.9442 O 0 0 0 0 0 0 0.8926 3.5591 -4.9932 N 0 0 0 0 0 0 4.2217 1.0208 -5.0238 O 0 0 0 0 0 0 0.8593 -2.9561 -0.6246 H 0 0 0 0 0 0 1.5553 -0.7259 0.1633 H 0 0 0 0 0 0 -2.3171 0.8555 -0.9601 H 0 0 0 0 0 0 -1.4209 -3.2981 -1.5753 H 0 0 0 0 0 0 -0.7126 2.1485 0.1903 H 0 0 0 0 0 0 3.6704 0.3134 -0.5779 H 0 0 0 0 0 0 4.7406 -0.1616 -2.7799 H 0 0 0 0 0 0 1.2375 3.3488 -2.3881 H 0 0 0 0 0 0 0.2667 3.3737 -4.2288 H 0 0 0 0 0 0 0.5914 4.0663 -5.8103 H 0 0 0 0 0 0 4.0214 1.6627 -5.7006 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00386181 > -26.9051 > 0.000103269 > 1 > ZINC00386181-247 $$$$ ZINC00387213 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.5219 3.6485 -0.6724 C 0 0 0 0 0 0 0.5605 3.3010 0.1783 O 0 0 0 0 0 0 0.9885 1.9918 0.1841 C 0 0 0 0 0 0 2.0576 1.6734 1.0430 C 0 0 0 0 0 0 2.5632 0.3615 1.1171 C 0 0 0 0 0 0 1.9972 -0.6663 0.3268 C 0 0 0 0 0 0 0.9314 -0.3489 -0.5405 C 0 0 0 0 0 0 0.4275 0.9642 -0.6123 C 0 0 0 0 0 0 2.4507 -2.0135 0.3276 N 0 0 0 0 0 0 3.2828 -2.6531 1.1684 C 0 0 0 0 0 0 3.8220 -2.1394 2.1451 O 0 0 0 0 0 0 3.5541 -4.1270 0.8701 C 0 0 0 0 0 0 2.6125 -4.8125 -0.5318 S 0 0 0 0 0 0 3.1177 -6.4920 -0.6331 C 0 0 0 0 0 0 2.5925 -7.3078 -1.5865 N 0 0 0 0 0 0 3.2500 -8.4108 -1.2721 C 0 0 0 0 0 0 4.0839 -8.2681 -0.2361 N 0 0 0 0 0 0 4.6842 -8.9651 0.1791 H 0 0 0 0 0 0 4.0143 -6.9913 0.2101 N 0 0 0 0 0 0 3.1164 -9.6155 -1.9268 N 0 0 0 0 0 0 -0.2768 3.4734 -1.7208 H 0 0 0 0 0 0 -1.4256 3.0950 -0.4140 H 0 0 0 0 0 0 -0.7421 4.7098 -0.5587 H 0 0 0 0 0 0 2.4980 2.4480 1.6534 H 0 0 0 0 0 0 3.3899 0.1754 1.7852 H 0 0 0 0 0 0 0.4847 -1.1133 -1.1594 H 0 0 0 0 0 0 -0.3910 1.1568 -1.2881 H 0 0 0 0 0 0 2.0725 -2.6144 -0.3913 H 0 0 0 0 0 0 4.6194 -4.2498 0.6739 H 0 0 0 0 0 0 3.3277 -4.7087 1.7641 H 0 0 0 0 0 0 3.6232 -10.4502 -1.6772 H 0 0 0 0 0 0 2.4760 -9.6843 -2.7050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00387213 > -36.5627 > 5.37561e-05 > 1 > ZINC00387213-248 $$$$ ZINC00387214 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.6252 0.7466 3.8024 C 0 0 0 0 0 0 -2.1305 0.6991 5.1163 C 0 0 0 0 0 0 -2.2352 1.8790 5.8742 C 0 0 0 0 0 0 -1.8372 3.1072 5.3168 C 0 0 0 0 0 0 -1.3313 3.1583 4.0030 C 0 0 0 0 0 0 -1.2144 1.9728 3.2357 C 0 0 0 0 0 0 -0.7273 1.9359 1.9011 N 0 0 0 0 0 0 -0.0663 2.8664 1.1897 C 0 0 0 0 0 0 0.2466 3.9763 1.6123 O 0 0 0 0 0 0 0.3193 2.4873 -0.2395 C 0 0 0 0 0 0 -0.0898 0.7764 -0.7153 S 0 0 0 0 0 0 0.4630 0.6281 -2.3763 C 0 0 0 0 0 0 0.3128 -0.5470 -3.0445 N 0 0 0 0 0 0 0.8518 -0.1788 -4.1943 C 0 0 0 0 0 0 1.2800 1.0883 -4.2110 N 0 0 0 0 0 0 1.7208 1.5852 -4.9709 H 0 0 0 0 0 0 1.0308 1.6513 -3.0047 N 0 0 0 0 0 0 0.9788 -0.9952 -5.2966 N 0 0 0 0 0 0 -2.7215 1.8323 7.1361 F 0 0 0 0 0 0 -1.5527 -0.1711 3.2368 H 0 0 0 0 0 0 -2.4396 -0.2413 5.5474 H 0 0 0 0 0 0 -1.9227 4.0123 5.8992 H 0 0 0 0 0 0 -1.0466 4.1214 3.6078 H 0 0 0 0 0 0 -0.8525 1.0672 1.3998 H 0 0 0 0 0 0 1.3921 2.6395 -0.3610 H 0 0 0 0 0 0 -0.1776 3.1735 -0.9257 H 0 0 0 0 0 0 1.3926 -0.7031 -6.1680 H 0 0 0 0 0 0 0.6438 -1.9469 -5.2454 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00387214 > -39.8385 > 0.000132929 > 1 > ZINC00387214-249 $$$$ ZINC00387216 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8034 -0.6723 -1.5331 C 0 0 0 0 0 0 -0.1311 0.3802 -1.4933 C 0 0 0 0 0 0 0.0461 1.4580 -0.6072 C 0 0 0 0 0 0 1.1873 1.4923 0.2344 C 0 0 0 0 0 0 2.1128 0.4319 0.1993 C 0 0 0 0 0 0 1.9377 -0.6539 -0.6855 C 0 0 0 0 0 0 2.9197 -1.6824 -0.6485 N 0 0 0 0 0 0 3.1392 -2.7095 -1.4884 C 0 0 0 0 0 0 2.4799 -2.9397 -2.4989 O 0 0 0 0 0 0 4.3033 -3.6373 -1.1437 C 0 0 0 0 0 0 5.2746 -3.1409 0.3162 S 0 0 0 0 0 0 6.5225 -4.3686 0.4634 C 0 0 0 0 0 0 7.4389 -4.2957 1.4660 N 0 0 0 0 0 0 8.1273 -5.3849 1.1702 C 0 0 0 0 0 0 7.6682 -6.0421 0.0995 N 0 0 0 0 0 0 8.0288 -6.8909 -0.3103 H 0 0 0 0 0 0 6.5929 -5.3819 -0.3925 N 0 0 0 0 0 0 9.2220 -5.8347 1.8751 N 0 0 0 0 0 0 1.4081 2.5411 1.0983 O 0 0 0 0 0 0 0.6378 3.7048 0.8179 C 0 0 0 0 0 0 -0.8237 3.3038 0.5644 C 0 0 0 0 0 0 -0.8938 2.4628 -0.5815 O 0 0 0 0 0 0 0.6185 -1.4857 -2.2179 H 0 0 0 0 0 0 -0.9957 0.3552 -2.1397 H 0 0 0 0 0 0 2.9694 0.4712 0.8558 H 0 0 0 0 0 0 3.5932 -1.6321 0.1035 H 0 0 0 0 0 0 3.9095 -4.6408 -0.9813 H 0 0 0 0 0 0 4.9682 -3.6938 -2.0060 H 0 0 0 0 0 0 9.7396 -6.6668 1.6393 H 0 0 0 0 0 0 9.5392 -5.3104 2.6782 H 0 0 0 0 0 0 0.7038 4.3851 1.6671 H 0 0 0 0 0 0 1.0530 4.2249 -0.0466 H 0 0 0 0 0 0 -1.2400 2.7863 1.4300 H 0 0 0 0 0 0 -1.4364 4.1885 0.3909 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00387216 > -28.6244 > 6.83191e-05 > 1 > ZINC00387216-250 $$$$ ZINC00387217 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.0336 1.8469 1.5592 C 0 0 0 0 0 0 -0.9420 2.1761 0.5617 C 0 0 0 0 0 0 -0.4235 1.1699 -0.2770 C 0 0 0 0 0 0 0.5902 1.4805 -1.2021 C 0 0 0 0 0 0 1.0868 2.7947 -1.2966 C 0 0 0 0 0 0 0.5661 3.8159 -0.4653 C 0 0 0 0 0 0 -0.4456 3.4923 0.4647 C 0 0 0 0 0 0 1.0139 5.1651 -0.4856 N 0 0 0 0 0 0 1.8050 5.8105 -1.3608 C 0 0 0 0 0 0 2.3049 5.3023 -2.3612 O 0 0 0 0 0 0 2.0809 7.2853 -1.0715 C 0 0 0 0 0 0 1.2060 7.9617 0.3773 S 0 0 0 0 0 0 1.7053 9.6440 0.4578 C 0 0 0 0 0 0 1.2235 10.4542 1.4385 N 0 0 0 0 0 0 1.8576 11.5621 1.0945 C 0 0 0 0 0 0 2.6394 11.4272 0.0176 N 0 0 0 0 0 0 3.2137 12.1289 -0.4252 H 0 0 0 0 0 0 2.5554 10.1511 -0.4280 N 0 0 0 0 0 0 1.7495 12.7644 1.7584 N 0 0 0 0 0 0 -1.9363 2.4570 2.4577 H 0 0 0 0 0 0 -3.0135 2.0350 1.1197 H 0 0 0 0 0 0 -1.9869 0.7995 1.8586 H 0 0 0 0 0 0 -0.7979 0.1580 -0.2149 H 0 0 0 0 0 0 0.9917 0.7091 -1.8428 H 0 0 0 0 0 0 1.8704 2.9896 -2.0125 H 0 0 0 0 0 0 -0.8518 4.2581 1.1097 H 0 0 0 0 0 0 0.6661 5.7611 0.2522 H 0 0 0 0 0 0 3.1539 7.4145 -0.9280 H 0 0 0 0 0 0 1.8068 7.8677 -1.9515 H 0 0 0 0 0 0 2.2379 13.6029 1.4859 H 0 0 0 0 0 0 1.1485 12.8271 2.5678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00387217 > -35.3062 > 8.2271e-05 > 1 > ZINC00387217-251 $$$$ ZINC00389121 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.2187 -1.5708 -0.0305 C 0 0 0 0 0 0 -2.4629 -2.6676 -0.0480 N 0 0 0 0 0 0 -2.9806 0.5225 0.0050 H 0 0 0 0 0 0 -1.1770 -2.1429 -0.0375 C 0 0 0 0 0 0 -1.2194 -0.7267 -0.0144 C 0 0 0 0 0 0 -2.5646 -0.3971 -0.0106 N 0 0 0 0 0 0 -0.0010 -0.0511 -0.0017 C 0 0 0 0 0 0 1.1476 -0.7415 -0.0128 N 0 0 0 0 0 0 1.0527 -2.0740 -0.0337 C 0 0 0 0 0 0 -0.0432 -2.8401 -0.0477 N 0 0 0 0 0 0 0.0920 1.7131 0.0247 S 0 0 0 0 0 0 1.8590 2.1280 0.1256 C 0 0 0 0 0 0 2.0783 3.6501 0.1489 C 0 0 0 0 0 0 3.5563 4.0430 0.1907 C 0 0 0 0 0 0 4.4123 3.2488 0.5784 O 0 0 0 0 0 0 3.8615 5.2844 -0.2095 N 0 0 0 0 0 0 5.1856 5.7161 -0.2141 N 0 0 0 0 0 0 -4.2992 -1.6315 -0.0324 H 0 0 0 0 0 0 1.9924 -2.6072 -0.0414 H 0 0 0 0 0 0 2.2746 1.6663 1.0227 H 0 0 0 0 0 0 2.3744 1.6814 -0.7260 H 0 0 0 0 0 0 1.6173 4.0948 -0.7333 H 0 0 0 0 0 0 1.5847 4.0804 1.0203 H 0 0 0 0 0 0 3.1460 5.9194 -0.5333 H 0 0 0 0 0 0 5.4108 6.0997 0.7021 H 0 0 0 0 0 0 5.7755 4.8916 -0.3366 H 0 0 0 0 0 0 1 18 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 4 1 0 0 0 3 6 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC00389121 > -76.1774 > 9.10795e-05 > 1 > ZINC00389121-252 $$$$ ZINC00390385 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.6484 3.3797 -0.6783 C 0 0 0 0 0 0 1.1248 1.9608 -0.4466 C 0 0 0 0 0 0 1.6947 1.5986 0.7899 C 0 0 0 0 0 0 2.1352 0.2794 1.0104 C 0 0 0 0 0 0 2.0034 -0.6982 -0.0053 C 0 0 0 0 0 0 1.4377 -0.3254 -1.2435 C 0 0 0 0 0 0 0.9973 0.9939 -1.4632 C 0 0 0 0 0 0 2.4351 -2.0459 0.1292 N 0 0 0 0 0 0 2.7724 -2.7449 1.2275 C 0 0 0 0 0 0 2.7542 -2.2999 2.3719 O 0 0 0 0 0 0 3.1995 -4.1966 1.0073 C 0 0 0 0 0 0 2.9002 -4.8409 -0.6776 S 0 0 0 0 0 0 3.5014 -6.4780 -0.4512 C 0 0 0 0 0 0 3.4124 -7.3898 -1.4271 N 0 0 0 0 0 0 3.0188 -7.2684 -2.3428 H 0 0 0 0 0 0 3.9675 -8.4681 -0.8719 C 0 0 0 0 0 0 4.3898 -8.2778 0.3729 N 0 0 0 0 0 0 4.0817 -6.9578 0.6535 N 0 0 0 0 0 0 4.0710 -9.6513 -1.5690 N 0 0 0 0 0 0 0.7138 3.6467 -1.7334 H 0 0 0 0 0 0 -0.3891 3.4842 -0.3603 H 0 0 0 0 0 0 1.2538 4.0899 -0.1143 H 0 0 0 0 0 0 1.7994 2.3300 1.5781 H 0 0 0 0 0 0 2.5764 0.0459 1.9674 H 0 0 0 0 0 0 1.3304 -1.0502 -2.0369 H 0 0 0 0 0 0 0.5609 1.2592 -2.4152 H 0 0 0 0 0 0 2.4556 -2.5945 -0.7175 H 0 0 0 0 0 0 4.2619 -4.2756 1.2404 H 0 0 0 0 0 0 2.6691 -4.8210 1.7275 H 0 0 0 0 0 0 3.7445 -9.7864 -2.5120 H 0 0 0 0 0 0 4.4963 -10.4459 -1.1120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00390385 > -44.0132 > 0.000100415 > 1 > ZINC00390385-253 $$$$ ZINC00392181 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -1.1361 1.6558 0.1572 C 0 0 0 0 0 0 -1.2311 3.0582 0.0287 C 0 0 0 0 0 0 -0.0651 3.8486 -0.0670 C 0 0 0 0 0 0 1.2096 3.2465 -0.0354 C 0 0 0 0 0 0 1.2808 1.8284 0.0948 C 0 0 0 0 0 0 0.1269 1.0309 0.1910 C 0 0 0 0 0 0 2.6383 1.5673 0.0930 N 0 0 0 0 0 0 3.1148 0.6845 0.1665 H 0 0 0 0 0 0 3.2693 2.7438 -0.0283 C 0 0 0 0 0 0 2.4732 3.8083 -0.1115 N 0 0 0 0 0 0 5.0202 2.7919 -0.0668 S 0 0 0 0 0 0 5.2424 4.5902 -0.2144 C 0 0 0 0 0 0 6.6933 4.9203 -0.2362 C 0 0 0 0 0 0 7.4072 5.3693 -1.2723 N 0 0 0 0 0 0 8.6932 5.5156 -0.8026 N 0 0 0 0 0 0 8.6612 5.1421 0.4840 C 0 0 0 0 0 0 7.4235 4.7631 0.8975 O 0 0 0 0 0 0 9.7912 5.1061 1.4621 C 0 0 0 0 0 0 9.6627 4.7612 2.6332 O 0 0 0 0 0 0 10.9598 5.4829 0.9547 N 0 0 0 0 0 0 -2.0370 1.0605 0.2298 H 0 0 0 0 0 0 -2.2038 3.5307 0.0034 H 0 0 0 0 0 0 -0.1356 4.9207 -0.1653 H 0 0 0 0 0 0 0.2007 -0.0416 0.2893 H 0 0 0 0 0 0 4.7738 4.9523 -1.1298 H 0 0 0 0 0 0 4.7741 5.0983 0.6286 H 0 0 0 0 0 0 10.9709 5.7501 -0.0199 H 0 0 0 0 0 0 11.7768 5.4896 1.5392 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00392181 > -33.9479 > 8.0984e-05 > 1 > ZINC00392181-254 $$$$ ZINC00392181 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.0531 0.8811 -0.3096 C 0 0 0 0 0 0 -0.0334 1.4986 0.3460 C 0 0 0 0 0 0 0.0406 2.8347 0.7979 C 0 0 0 0 0 0 1.2371 3.5062 0.5618 C 0 0 0 0 0 0 2.3222 2.8882 -0.0943 C 0 0 0 0 0 0 2.2621 1.5723 -0.5426 C 0 0 0 0 0 0 3.3377 3.8370 -0.1551 N 0 0 0 0 0 0 4.2741 3.7027 -0.5462 H 0 0 0 0 0 0 2.9179 4.9943 0.4232 C 0 0 0 0 0 0 3.8122 6.5037 0.6308 S 0 0 0 0 0 0 5.1584 6.6008 -0.5957 C 0 0 0 0 0 0 6.0795 5.4402 -0.4400 C 0 0 0 0 0 0 5.9633 4.2504 -1.0368 N 0 0 0 0 0 0 6.9515 3.4670 -0.4927 N 0 0 0 0 0 0 7.6162 4.2477 0.3754 C 0 0 0 0 0 0 7.0778 5.4937 0.4719 O 0 0 0 0 0 0 8.7956 3.9110 1.2324 C 0 0 0 0 0 0 9.2147 4.6617 2.1059 O 0 0 0 0 0 0 9.3578 2.7362 0.9705 N 0 0 0 0 0 0 0.9544 -0.1467 -0.6398 H 0 0 0 0 0 0 -0.9431 0.9309 0.5050 H 0 0 0 0 0 0 -0.8027 3.2902 1.3001 H 0 0 0 0 0 0 3.0883 1.0865 -1.0458 H 0 0 0 0 0 0 4.7475 6.6090 -1.6055 H 0 0 0 0 0 0 5.7173 7.5270 -0.4571 H 0 0 0 0 0 0 8.9756 2.1725 0.2260 H 0 0 0 0 0 0 10.1670 2.4565 1.5006 H 0 0 0 0 0 0 1.6480 4.8020 0.8681 N 0 3 0 0 0 0 1.1153 5.5149 1.3502 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC00392181 > -7.82397 > 0.000182309 > 1 > ZINC00392181-255 $$$$ ZINC00392196 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.5642 3.3804 -0.6848 C 0 0 0 0 0 0 1.0393 1.9606 -0.4560 C 0 0 0 0 0 0 1.7475 1.6311 0.7165 C 0 0 0 0 0 0 2.1877 0.3112 0.9341 C 0 0 0 0 0 0 1.9178 -0.6996 -0.0202 C 0 0 0 0 0 0 1.2121 -0.3597 -1.1942 C 0 0 0 0 0 0 0.7723 0.9602 -1.4111 C 0 0 0 0 0 0 2.3336 -2.0526 0.1127 N 0 0 0 0 0 0 2.8418 -2.7109 1.1695 C 0 0 0 0 0 0 3.0415 -2.2143 2.2752 O 0 0 0 0 0 0 3.1802 -4.1856 0.9561 C 0 0 0 0 0 0 2.7482 -4.8438 -0.6876 S 0 0 0 0 0 0 3.2404 -6.5295 -0.6395 C 0 0 0 0 0 0 3.0521 -7.3282 -1.7244 N 0 0 0 0 0 0 3.5564 -8.4438 -1.2254 C 0 0 0 0 0 0 4.0014 -8.3234 0.0302 N 0 0 0 0 0 0 4.4226 -9.0332 0.6109 H 0 0 0 0 0 0 3.8016 -7.0501 0.4460 N 0 0 0 0 0 0 3.6344 -9.6400 -1.9043 N 0 0 0 0 0 0 0.5131 3.6083 -1.7498 H 0 0 0 0 0 0 -0.4283 3.5183 -0.2552 H 0 0 0 0 0 0 1.2424 4.0970 -0.2204 H 0 0 0 0 0 0 1.9595 2.3883 1.4573 H 0 0 0 0 0 0 2.7350 0.1041 1.8407 H 0 0 0 0 0 0 0.9969 -1.1108 -1.9401 H 0 0 0 0 0 0 0.2289 1.1995 -2.3136 H 0 0 0 0 0 0 2.2053 -2.6404 -0.6989 H 0 0 0 0 0 0 4.2491 -4.3224 1.1214 H 0 0 0 0 0 0 2.6645 -4.7726 1.7166 H 0 0 0 0 0 0 4.0208 -10.4845 -1.5127 H 0 0 0 0 0 0 3.2872 -9.6915 -2.8515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00392196 > -36.8838 > 0.000117963 > 1 > ZINC00392196-256 $$$$ ZINC00406576 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.5208 -0.3205 0.1220 C 0 0 0 0 0 0 -2.5050 1.0986 0.0831 O 0 0 0 0 0 0 -1.2866 1.7505 0.0630 C 0 0 0 0 0 0 -0.0481 1.0628 0.0550 C 0 0 0 0 0 0 1.1645 1.7708 0.0322 C 0 0 0 0 0 0 1.1638 3.1765 0.0105 C 0 0 0 0 0 0 2.3932 3.8673 -0.0242 C 0 0 0 0 0 0 2.4155 5.2732 -0.0568 C 0 0 0 0 0 0 1.2066 5.9910 -0.0563 C 0 0 0 0 0 0 -0.0221 5.3044 -0.0204 C 0 0 0 0 0 0 -0.0642 3.8882 0.0186 C 0 0 0 0 0 0 -1.2934 3.1700 0.0532 C 0 0 0 0 0 0 -2.5899 3.8622 0.0611 C 0 0 0 0 0 0 -3.6020 3.8338 -0.9451 C 0 0 0 0 0 0 -4.5894 4.6153 -0.4228 C 0 0 0 0 0 0 -4.1692 5.0856 0.7986 N 0 0 0 0 0 0 -4.6628 5.7257 1.4037 H 0 0 0 0 0 0 -2.9408 4.6219 1.1030 N 0 0 0 0 0 0 -5.8848 4.8981 -1.0786 C 0 0 0 0 0 0 -6.0363 4.7349 -2.2891 O 0 0 0 0 0 0 -6.8874 5.2901 -0.2790 N 0 0 0 0 0 0 -8.1462 5.5817 -0.8064 N 0 0 0 0 0 0 -2.0505 -0.7492 -0.7639 H 0 0 0 0 0 0 -2.0264 -0.7007 1.0170 H 0 0 0 0 0 0 -3.5540 -0.6665 0.1454 H 0 0 0 0 0 0 0.0029 -0.0144 0.0661 H 0 0 0 0 0 0 2.0972 1.2263 0.0265 H 0 0 0 0 0 0 3.3255 3.3220 -0.0281 H 0 0 0 0 0 0 3.3584 5.7999 -0.0835 H 0 0 0 0 0 0 1.2184 7.0709 -0.0821 H 0 0 0 0 0 0 -0.9314 5.8866 -0.0202 H 0 0 0 0 0 0 -3.6052 3.3096 -1.8891 H 0 0 0 0 0 0 -6.7611 5.3393 0.7195 H 0 0 0 0 0 0 -8.0173 5.8538 -1.7824 H 0 0 0 0 0 0 -8.7080 4.7318 -0.8133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00406576 > 40.2629 > 0.000214094 > 1 > ZINC00406576-257 $$$$ ZINC00406576 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.3801 -0.4862 0.1312 C 0 0 0 0 0 0 -2.4257 0.9326 0.1587 O 0 0 0 0 0 0 -1.2391 1.6369 0.1082 C 0 0 0 0 0 0 0.0315 1.0110 0.1213 C 0 0 0 0 0 0 1.2075 1.7785 0.0815 C 0 0 0 0 0 0 1.1351 3.1816 0.0229 C 0 0 0 0 0 0 2.3252 3.9375 -0.0206 C 0 0 0 0 0 0 2.2703 5.3417 -0.0865 C 0 0 0 0 0 0 1.0242 5.9932 -0.1122 C 0 0 0 0 0 0 -0.1661 5.2423 -0.0681 C 0 0 0 0 0 0 -0.1280 3.8275 0.0050 C 0 0 0 0 0 0 -1.3185 3.0517 0.0542 C 0 0 0 0 0 0 -2.6334 3.6885 0.0515 C 0 0 0 0 0 0 -3.5744 3.8228 -0.9294 C 0 0 0 0 0 0 -4.6290 4.5492 -0.3013 C 0 0 0 0 0 0 -4.3576 4.8436 0.9707 N 0 0 0 0 0 0 -2.6633 4.3529 2.0672 H 0 0 0 0 0 0 -3.1372 4.3044 1.1742 N 0 0 0 0 0 0 -5.8790 4.9060 -1.0575 C 0 0 0 0 0 0 -6.0469 4.6086 -2.2419 O 0 0 0 0 0 0 -6.7812 5.5696 -0.3269 N 0 0 0 0 0 0 -8.0007 5.9851 -0.8677 N 0 0 0 0 0 0 -1.8889 -0.8530 -0.7711 H 0 0 0 0 0 0 -1.8726 -0.8860 1.0099 H 0 0 0 0 0 0 -3.3975 -0.8771 0.1333 H 0 0 0 0 0 0 0.1341 -0.0620 0.1658 H 0 0 0 0 0 0 2.1670 1.2819 0.0935 H 0 0 0 0 0 0 3.2865 3.4445 -0.0064 H 0 0 0 0 0 0 3.1834 5.9183 -0.1221 H 0 0 0 0 0 0 0.9791 7.0713 -0.1696 H 0 0 0 0 0 0 -1.1068 5.7732 -0.0987 H 0 0 0 0 0 0 -3.5297 3.4584 -1.9451 H 0 0 0 0 0 0 -6.5437 5.7747 0.6357 H 0 0 0 0 0 0 -7.8773 6.0720 -1.8772 H 0 0 0 0 0 0 -8.6947 5.2558 -0.7144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 32 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00406576 > 47.9076 > 3.93653e-05 > 1 > ZINC00406576-258 $$$$ ZINC00407982 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.0083 4.5491 2.8931 C 0 0 0 0 0 0 1.7222 4.0652 1.6057 C 0 0 0 0 0 0 1.4684 2.6907 1.4392 C 0 0 0 0 0 0 1.5339 1.8603 2.5763 C 0 0 0 0 0 0 1.8049 2.3208 3.8124 N 0 0 0 0 0 0 2.0364 3.6383 3.9623 C 0 0 0 0 0 0 1.1541 2.1207 0.0569 C 0 0 1 0 0 0 1.0064 2.9515 -0.6348 H 0 0 0 0 0 0 2.3183 1.2965 -0.4731 C 0 0 0 0 0 0 3.4842 1.9002 -1.0013 C 0 0 0 0 0 0 4.5450 1.0905 -1.4599 C 0 0 0 0 0 0 4.4414 -0.3146 -1.4010 C 0 0 0 0 0 0 3.2746 -0.9116 -0.8891 C 0 0 0 0 0 0 2.2099 -0.1141 -0.4273 C 0 0 0 0 0 0 1.0711 -0.7334 0.0444 O 0 0 0 0 0 0 -0.1140 -0.0387 0.0501 C 0 0 0 0 0 0 -0.1340 1.3139 0.0298 C 0 0 0 0 0 0 -1.3520 2.0545 -0.0536 C 0 0 0 0 0 0 -2.3539 2.6306 -0.1386 N 0 0 0 0 0 0 -1.2133 -0.8775 0.0714 N 0 0 0 0 0 0 5.4613 -1.1075 -1.8436 O 0 0 0 0 0 0 3.5899 3.2619 -1.0786 O 0 0 0 0 0 0 2.2049 5.5974 3.0608 H 0 0 0 0 0 0 1.6993 4.7400 0.7621 H 0 0 0 0 0 0 1.3595 0.7974 2.4960 H 0 0 0 0 0 0 2.2528 3.9768 4.9648 H 0 0 0 0 0 0 5.4373 1.5468 -1.8610 H 0 0 0 0 0 0 3.1913 -1.9881 -0.8524 H 0 0 0 0 0 0 -2.1685 -0.5463 0.1187 H 0 0 0 0 0 0 -1.0973 -1.8809 0.1190 H 0 0 0 0 0 0 6.2204 -0.6386 -2.1537 H 0 0 0 0 0 0 4.4335 3.5689 -1.3742 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00407982 > 7_S_17_9_3_8 > 23.101 > 9.18653e-05 > 1 > 7_S_17_9_3_8 > 7_S_17_9_3_8 > ZINC00407982-259 $$$$ ZINC00407983 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.7909 6.3206 2.9168 C 0 0 0 0 0 0 -2.5577 5.7467 1.6573 C 0 0 0 0 0 0 -2.7905 4.3671 1.4885 C 0 0 0 0 0 0 -3.2232 3.6228 2.6061 C 0 0 0 0 0 0 -3.4450 4.1737 3.8133 N 0 0 0 0 0 0 -3.2321 5.4941 3.9639 C 0 0 0 0 0 0 -2.5488 3.6902 0.1399 C 0 0 2 0 0 0 -2.5016 4.4735 -0.6185 H 0 0 0 0 0 0 -3.7036 2.7892 -0.2823 C 0 0 0 0 0 0 -5.0057 3.3039 -0.4984 C 0 0 0 0 0 0 -6.0381 2.4526 -0.9377 C 0 0 0 0 0 0 -5.7861 1.0826 -1.1463 C 0 0 0 0 0 0 -4.4981 0.5664 -0.9148 C 0 0 0 0 0 0 -3.4544 1.4098 -0.4857 C 0 0 0 0 0 0 -2.2120 0.8500 -0.2813 O 0 0 0 0 0 0 -1.1066 1.6481 -0.1263 C 0 0 0 0 0 0 -1.2062 2.9824 0.0671 C 0 0 0 0 0 0 -0.0483 3.8125 0.1663 C 0 0 0 0 0 0 0.8871 4.4939 0.2207 N 0 0 0 0 0 0 0.0673 0.9199 -0.1951 N 0 0 0 0 0 0 -6.7812 0.2482 -1.5671 O 0 0 0 0 0 0 -5.2932 4.6203 -0.2743 O 0 0 0 0 0 0 -2.6262 7.3747 3.0864 H 0 0 0 0 0 0 -2.2081 6.3588 0.8381 H 0 0 0 0 0 0 -3.4000 2.5598 2.5291 H 0 0 0 0 0 0 -3.4172 5.9032 4.9462 H 0 0 0 0 0 0 -7.0239 2.8621 -1.1023 H 0 0 0 0 0 0 -4.3058 -0.4851 -1.0712 H 0 0 0 0 0 0 0.0457 -0.0836 -0.3206 H 0 0 0 0 0 0 0.9877 1.3228 -0.0733 H 0 0 0 0 0 0 -7.6146 0.6768 -1.6896 H 0 0 0 0 0 0 -4.7240 5.0118 0.3741 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00407983 > 7_R_17_9_3_8 > 23.2651 > 6.48651e-05 > 1 > 7_R_17_9_3_8 > 7_R_17_9_3_8 > ZINC00407983-260 $$$$ ZINC00408343 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.9944 -1.2203 2.6677 C 0 0 0 0 0 0 1.7040 -0.0101 1.9925 O 0 0 0 0 0 0 0.5826 0.6696 2.3015 C 0 0 0 0 0 0 -0.2235 0.2932 3.1551 O 0 0 0 0 0 0 0.4133 1.9222 1.5088 C 0 0 0 0 0 0 -0.7165 2.7249 1.7507 C 0 0 0 0 0 0 -0.9621 3.9282 1.0572 C 0 0 0 0 0 0 0.0205 4.2227 0.0989 N 0 0 0 0 0 0 0.1702 5.2427 -0.7952 C 0 0 0 0 0 0 1.2889 5.0705 -1.4908 N 0 0 0 0 0 0 1.8972 3.9003 -1.0543 N 0 0 0 0 0 0 1.1329 3.3741 -0.0933 C 0 0 0 0 0 0 1.3541 2.2296 0.5943 N 0 0 0 0 0 0 -0.7187 6.2876 -0.9511 N 0 0 0 0 0 0 -2.1303 4.7832 1.3080 C 0 0 0 0 0 0 -1.9907 6.0054 1.9990 C 0 0 0 0 0 0 -3.1085 6.8281 2.2363 C 0 0 0 0 0 0 -4.3821 6.4308 1.7870 C 0 0 0 0 0 0 -4.5328 5.2101 1.1021 C 0 0 0 0 0 0 -3.4113 4.3914 0.8672 C 0 0 0 0 0 0 -5.4456 7.2122 2.0083 N 0 0 0 0 0 0 2.9317 -1.6357 2.2980 H 0 0 0 0 0 0 2.0954 -1.0524 3.7407 H 0 0 0 0 0 0 1.2064 -1.9563 2.5027 H 0 0 0 0 0 0 -1.4301 2.4202 2.5044 H 0 0 0 0 0 0 -1.5715 6.3528 -0.4149 H 0 0 0 0 0 0 -0.5486 6.9878 -1.6567 H 0 0 0 0 0 0 -1.0159 6.3193 2.3443 H 0 0 0 0 0 0 -2.9761 7.7620 2.7633 H 0 0 0 0 0 0 -5.5036 4.8919 0.7505 H 0 0 0 0 0 0 -3.5366 3.4582 0.3373 H 0 0 0 0 0 0 -6.3780 6.9261 1.7463 H 0 0 0 0 0 0 -5.3753 8.0642 2.5463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00408343 > -15.9027 > 8.05836e-05 > 1 > ZINC00408343-261 $$$$ ZINC00408901 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 8.9434 6.0068 -0.8049 C 0 0 0 0 0 0 7.6492 5.2756 -0.6451 C 0 0 0 0 0 0 6.9677 5.0350 0.5206 C 0 0 0 0 0 0 5.4956 4.1472 0.2404 S 0 0 0 0 0 0 5.8688 4.1229 -1.4831 C 0 0 0 0 0 0 7.0093 4.7563 -1.7722 N 0 0 0 0 0 0 4.9988 3.5016 -2.4744 C 0 0 0 0 0 0 5.0303 3.7642 -3.8730 C 0 0 0 0 0 0 4.1011 3.0740 -4.5250 N 0 0 0 0 0 0 2.7492 1.6914 -3.7856 H 0 0 0 0 0 0 3.4876 2.3496 -3.5656 N 0 0 0 0 0 0 3.9984 2.5828 -2.3069 C 0 0 0 0 0 0 3.4589 1.8914 -1.1447 C 0 0 0 0 0 0 4.2568 0.9528 -0.4512 C 0 0 0 0 0 0 3.7511 0.2659 0.6723 C 0 0 0 0 0 0 2.4371 0.5181 1.1039 C 0 0 0 0 0 0 1.6405 1.4487 0.4212 C 0 0 0 0 0 0 2.1390 2.1389 -0.6960 C 0 0 0 0 0 0 1.3137 3.0445 -1.3100 O 0 0 0 0 0 0 0.3685 1.6989 0.8371 O 0 0 0 0 0 0 1.8977 -0.1149 2.1780 O 0 0 0 0 0 0 8.8161 6.8974 -1.4205 H 0 0 0 0 0 0 9.3475 6.3239 0.1563 H 0 0 0 0 0 0 9.6918 5.3773 -1.2865 H 0 0 0 0 0 0 7.2372 5.3257 1.5248 H 0 0 0 0 0 0 5.6791 4.4337 -4.4201 H 0 0 0 0 0 0 5.2670 0.7592 -0.7829 H 0 0 0 0 0 0 4.3654 -0.4495 1.1998 H 0 0 0 0 0 0 1.7613 3.5753 -1.9566 H 0 0 0 0 0 0 0.0266 2.3568 0.2417 H 0 0 0 0 0 0 1.0137 0.2236 2.2702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00408901 > -8.39139 > 6.93503e-05 > 1 > ZINC00408901-262 $$$$ ZINC00408997 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.1120 -0.6443 0.9746 C 0 0 0 0 0 0 -3.2627 -1.4575 0.9961 C 0 0 0 0 0 0 -3.4483 -2.4426 0.0076 C 0 0 0 0 0 0 -2.4840 -2.6173 -1.0031 C 0 0 0 0 0 0 -1.3318 -1.8062 -1.0272 C 0 0 0 0 0 0 -1.1454 -0.8156 -0.0397 C 0 0 0 0 0 0 0.0114 -0.0071 -0.0643 N 0 0 0 0 0 0 1.3212 -0.4581 -0.1732 C 0 0 0 0 0 0 2.1744 0.6236 -0.1701 C 0 0 0 0 0 0 1.3758 1.7962 -0.0537 C 0 0 0 0 0 0 0.0848 1.3710 -0.0032 C 0 0 0 0 0 0 -0.9482 2.2457 0.0708 N 0 0 0 0 0 0 -1.8952 1.8968 0.0698 H 0 0 0 0 0 0 -0.7651 3.5836 0.1042 C 0 0 0 0 0 0 -1.7151 4.3551 0.1600 O 0 0 0 0 0 0 0.5131 4.0251 0.0801 N 0 0 0 0 0 0 0.6584 5.0189 0.1183 H 0 0 0 0 0 0 1.6180 3.2562 0.0205 C 0 0 0 0 0 0 2.7416 3.7492 0.0532 O 0 0 0 0 0 0 3.6304 0.4813 -0.3210 C 0 0 0 0 0 0 4.2956 1.2241 -1.0273 O 0 0 0 0 0 0 4.2074 -0.4900 0.3712 N 0 0 0 0 0 0 -4.5528 -3.2230 0.0302 F 0 0 0 0 0 0 -1.9694 0.1032 1.7416 H 0 0 0 0 0 0 -4.0048 -1.3315 1.7707 H 0 0 0 0 0 0 -2.6335 -3.3739 -1.7592 H 0 0 0 0 0 0 -0.5979 -1.9397 -1.8088 H 0 0 0 0 0 0 1.5306 -1.5144 -0.2602 H 0 0 0 0 0 0 3.6590 -1.0585 0.9922 H 0 0 0 0 0 0 5.2075 -0.5797 0.2979 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00408997 > -76.867 > 0.000146272 > 1 > ZINC00408997-263 $$$$ ZINC00415629 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.2777 -0.7127 -0.0312 C 0 0 0 0 0 0 0.0318 -0.0556 -0.0086 C 0 0 0 0 0 0 -0.0321 1.3492 0.0165 C 0 0 0 0 0 0 1.1675 2.1056 -0.0064 C 0 0 0 0 0 0 2.4101 1.4447 -0.0172 C 0 0 0 0 0 0 2.4827 0.0326 -0.0308 C 0 0 0 0 0 0 3.8246 -0.6216 -0.0486 C 0 0 0 0 0 0 4.8754 0.0208 -0.0545 O 0 0 0 0 0 0 3.8510 -2.1506 -0.0594 C 0 0 0 0 0 0 5.5297 -2.8524 -0.0751 S 0 0 0 0 0 0 5.1588 -4.5887 -0.0884 C 0 0 0 0 0 0 3.8736 -4.9405 -0.0796 N 0 0 0 0 0 0 3.6324 -6.2529 -0.0899 C 0 0 0 0 0 0 4.6546 -7.2068 -0.1089 C 0 0 0 0 0 0 5.9582 -6.6990 -0.1164 C 0 0 0 0 0 0 6.2152 -5.3920 -0.1062 N 0 0 0 0 0 0 7.0212 -7.5036 -0.1342 N 0 0 0 0 0 0 2.3474 -6.6106 -0.0812 N 0 0 0 0 0 0 1.1452 3.4815 -0.0093 O 0 0 0 0 0 0 -0.1140 4.0483 -0.3531 C 0 0 0 0 0 0 -1.2280 3.3332 0.4272 C 0 0 0 0 0 0 -1.2646 1.9600 0.0540 O 0 0 0 0 0 0 1.2808 -1.7925 -0.0449 H 0 0 0 0 0 0 -0.8832 -0.6294 -0.0019 H 0 0 0 0 0 0 3.3155 2.0359 -0.0235 H 0 0 0 0 0 0 3.3283 -2.5206 0.8222 H 0 0 0 0 0 0 3.3172 -2.5081 -0.9394 H 0 0 0 0 0 0 4.4531 -8.2664 -0.1172 H 0 0 0 0 0 0 7.9443 -7.0965 -0.1392 H 0 0 0 0 0 0 6.9510 -8.5077 -0.1436 H 0 0 0 0 0 0 2.0542 -7.5743 -0.0859 H 0 0 0 0 0 0 1.6286 -5.9047 -0.0659 H 0 0 0 0 0 0 -0.1009 5.1109 -0.1103 H 0 0 0 0 0 0 -0.2774 3.9639 -1.4285 H 0 0 0 0 0 0 -1.0658 3.4209 1.5025 H 0 0 0 0 0 0 -2.1957 3.7846 0.2083 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00415629 > -136.12 > 0.000208485 > 1 > ZINC00415629-264 $$$$ ZINC00417742 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.3442 -0.3899 0.0139 C 0 0 0 0 0 0 -2.3630 1.0297 0.0211 O 0 0 0 0 0 0 -1.1581 1.6971 0.0154 C 0 0 0 0 0 0 0.1063 1.0599 0.0028 C 0 0 0 0 0 0 1.2867 1.8259 -0.0022 C 0 0 0 0 0 0 1.2216 3.2319 0.0051 C 0 0 0 0 0 0 -0.0329 3.8878 0.0177 C 0 0 0 0 0 0 -1.2100 3.1047 0.0227 C 0 0 0 0 0 0 -0.1544 5.3757 0.0259 C 0 0 0 0 0 0 -1.2422 5.9535 0.0368 O 0 0 0 0 0 0 1.1477 6.1776 0.0201 C 0 0 0 0 0 0 0.8967 7.9799 0.0310 S 0 0 0 0 0 0 2.5795 8.5456 0.0218 C 0 0 0 0 0 0 3.5374 7.6193 0.0088 N 0 0 0 0 0 0 4.7894 8.0810 0.0022 C 0 0 0 0 0 0 5.0890 9.4468 0.0084 C 0 0 0 0 0 0 3.9876 10.3094 0.0221 C 0 0 0 0 0 0 2.7322 9.8640 0.0288 N 0 0 0 0 0 0 4.1379 11.6341 0.0291 N 0 0 0 0 0 0 5.7521 7.1579 -0.0108 N 0 0 0 0 0 0 -1.8576 -0.7776 -0.8820 H 0 0 0 0 0 0 -1.8443 -0.7864 0.8986 H 0 0 0 0 0 0 -3.3684 -0.7628 0.0197 H 0 0 0 0 0 0 0.1974 -0.0154 -0.0031 H 0 0 0 0 0 0 2.2468 1.3304 -0.0118 H 0 0 0 0 0 0 2.1493 3.7851 0.0009 H 0 0 0 0 0 0 -2.1782 3.5869 0.0322 H 0 0 0 0 0 0 1.7364 5.9039 0.8951 H 0 0 0 0 0 0 1.7231 5.9127 -0.8665 H 0 0 0 0 0 0 6.1032 9.8137 0.0031 H 0 0 0 0 0 0 3.3169 12.2206 0.0390 H 0 0 0 0 0 0 5.0374 12.0859 0.0252 H 0 0 0 0 0 0 6.7306 7.3971 -0.0174 H 0 0 0 0 0 0 5.5109 6.1796 -0.0156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00417742 > -140.995 > 0.000112944 > 1 > ZINC00417742-265 $$$$ ZINC00420626 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.2225 1.6470 0.0347 C 0 0 0 0 0 0 0.0253 0.9949 0.0121 C 0 0 0 0 0 0 1.2131 1.7500 -0.0052 C 0 0 0 0 0 0 1.1461 3.1579 0.0003 C 0 0 0 0 0 0 -0.0997 3.8233 0.0226 C 0 0 0 0 0 0 -1.2860 3.0545 0.0409 C 0 0 0 0 0 0 -0.0746 5.3040 0.0299 C 0 0 0 0 0 0 1.1097 5.9568 0.0155 C 0 0 0 0 0 0 2.3962 5.2659 -0.0053 C 0 0 0 0 0 0 3.4815 5.8371 -0.0089 O 0 0 0 0 0 0 2.3360 3.9235 -0.0144 N 0 0 0 0 0 0 3.2179 3.4381 -0.0326 H 0 0 0 0 0 0 -1.3878 6.0710 0.0424 C 0 0 0 0 0 0 -2.2457 6.0117 -1.5592 S 0 0 0 0 0 0 -3.7014 6.9944 -1.2460 C 0 0 0 0 0 0 -3.8676 7.4714 -0.0142 N 0 0 0 0 0 0 -4.9677 8.1983 0.1843 C 0 0 0 0 0 0 -5.8972 8.4495 -0.8301 C 0 0 0 0 0 0 -5.6009 7.8867 -2.0761 C 0 0 0 0 0 0 -4.5060 7.1583 -2.2898 N 0 0 0 0 0 0 -6.4073 8.0505 -3.1254 N 0 0 0 0 0 0 -5.1356 8.6776 1.4175 N 0 0 0 0 0 0 -2.1347 1.0677 0.0441 H 0 0 0 0 0 0 0.0705 -0.0846 0.0059 H 0 0 0 0 0 0 2.1666 1.2427 -0.0233 H 0 0 0 0 0 0 -2.2551 3.5301 0.0514 H 0 0 0 0 0 0 1.1241 7.0362 0.0117 H 0 0 0 0 0 0 -2.0320 5.7012 0.8406 H 0 0 0 0 0 0 -1.1947 7.1210 0.2655 H 0 0 0 0 0 0 -6.7861 9.0368 -0.6630 H 0 0 0 0 0 0 -6.1435 7.6503 -4.0130 H 0 0 0 0 0 0 -7.2423 8.6118 -3.0929 H 0 0 0 0 0 0 -5.9149 9.2624 1.6720 H 0 0 0 0 0 0 -4.4361 8.4975 2.1209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00420626 > -144.25 > 9.59446e-05 > 1 > ZINC00420626-266 $$$$ ZINC00420626 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1671 1.6129 0.2339 C 0 0 0 0 0 0 0.0943 0.9953 0.1902 C 0 0 0 0 0 0 1.2524 1.7857 0.0786 C 0 0 0 0 0 0 1.1795 3.1910 0.0118 C 0 0 0 0 0 0 -0.0992 3.8130 0.0698 C 0 0 0 0 0 0 -1.2652 3.0154 0.1727 C 0 0 0 0 0 0 -0.1566 5.2292 0.0134 C 0 0 0 0 0 0 1.0490 5.9439 -0.1265 C 0 0 0 0 0 0 2.2566 5.2342 -0.1817 C 0 0 0 0 0 0 3.4250 5.9141 -0.3168 O 0 0 0 0 0 0 2.3206 3.8986 -0.1039 N 0 0 0 0 0 0 3.2997 6.8311 -0.4876 H 0 0 0 0 0 0 -1.4604 6.0059 0.0845 C 0 0 0 0 0 0 -2.2059 6.0908 -1.5666 S 0 0 0 0 0 0 -3.6716 7.0535 -1.2549 C 0 0 0 0 0 0 -3.9278 7.3952 0.0064 N 0 0 0 0 0 0 -5.0361 8.1120 0.2011 C 0 0 0 0 0 0 -5.8832 8.4872 -0.8462 C 0 0 0 0 0 0 -5.4964 8.0621 -2.1216 C 0 0 0 0 0 0 -4.3928 7.3455 -2.3311 N 0 0 0 0 0 0 -6.2177 8.3544 -3.2040 N 0 0 0 0 0 0 -5.2945 8.4557 1.4635 N 0 0 0 0 0 0 -2.0617 1.0092 0.3088 H 0 0 0 0 0 0 0.1751 -0.0815 0.2352 H 0 0 0 0 0 0 2.2250 1.3205 0.0368 H 0 0 0 0 0 0 -2.2491 3.4570 0.1907 H 0 0 0 0 0 0 1.0313 7.0215 -0.1911 H 0 0 0 0 0 0 -2.1501 5.5564 0.7983 H 0 0 0 0 0 0 -1.2719 7.0196 0.4391 H 0 0 0 0 0 0 -6.7773 9.0680 -0.6829 H 0 0 0 0 0 0 -5.9110 8.0182 -4.1045 H 0 0 0 0 0 0 -7.0787 8.8749 -3.1664 H 0 0 0 0 0 0 -6.1199 8.9694 1.7270 H 0 0 0 0 0 0 -4.6811 8.1488 2.2023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00420626 > -183.859 > 5.31237e-05 > 1 > ZINC00420626-267 $$$$ ZINC00420695 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.8985 10.0443 0.3270 C 0 0 0 0 0 0 5.0037 10.1717 -0.5360 C 0 0 0 0 0 0 5.5143 9.0351 -1.1913 C 0 0 0 0 0 0 4.9209 7.7759 -0.9834 C 0 0 0 0 0 0 3.8138 7.6377 -0.1212 C 0 0 0 0 0 0 3.3032 8.7843 0.5363 C 0 0 0 0 0 0 3.2929 6.3235 0.0165 N 0 0 0 0 0 0 2.2645 5.8597 0.7455 C 0 0 0 0 0 0 1.5542 6.5550 1.4670 O 0 0 0 0 0 0 1.9764 4.3633 0.6565 C 0 0 0 0 0 0 3.0934 3.4304 -0.4434 S 0 0 0 0 0 0 2.4522 1.7784 -0.2814 C 0 0 0 0 0 0 1.4073 1.5993 0.5219 N 0 0 0 0 0 0 0.9549 0.3483 0.6181 C 0 0 0 0 0 0 1.5357 -0.7164 -0.0783 C 0 0 0 0 0 0 2.6283 -0.3875 -0.8879 C 0 0 0 0 0 0 3.0909 0.8581 -0.9933 N 0 0 0 0 0 0 3.2703 -1.3116 -1.6033 N 0 0 0 0 0 0 -0.0927 0.1671 1.4230 N 0 0 0 0 0 0 5.4170 6.6855 -1.6170 F 0 0 0 0 0 0 3.5032 10.9141 0.8321 H 0 0 0 0 0 0 5.4587 11.1387 -0.6951 H 0 0 0 0 0 0 6.3615 9.1234 -1.8549 H 0 0 0 0 0 0 2.4582 8.7278 1.2049 H 0 0 0 0 0 0 3.7765 5.6173 -0.5246 H 0 0 0 0 0 0 0.9495 4.2334 0.3142 H 0 0 0 0 0 0 2.0348 3.9443 1.6614 H 0 0 0 0 0 0 1.1657 -1.7263 0.0031 H 0 0 0 0 0 0 3.0103 -2.2842 -1.6024 H 0 0 0 0 0 0 4.0539 -1.0348 -2.1751 H 0 0 0 0 0 0 -0.4889 0.9555 1.9114 H 0 0 0 0 0 0 -0.5164 -0.7344 1.5710 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00420695 > -162.63 > 0.000128891 > 1 > ZINC00420695-268 $$$$ ZINC00424637 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.4031 1.6405 -2.5439 C 0 0 0 0 0 0 -3.0207 1.2673 -1.2063 C 0 0 0 0 0 0 -4.2627 0.6005 -1.1912 C 0 0 0 0 0 0 -4.8656 0.2474 0.0284 C 0 0 0 0 0 0 -4.2333 0.5623 1.2437 C 0 0 0 0 0 0 -2.9910 1.2287 1.2497 C 0 0 0 0 0 0 -2.3700 1.5741 0.0192 C 0 0 0 0 0 0 -1.1182 2.2807 0.0152 N 0 0 0 0 0 0 -1.2183 3.7002 0.0387 C 0 0 0 0 0 0 -0.0968 4.4563 0.0370 C 0 0 0 0 0 0 1.2141 3.8175 0.0112 C 0 0 0 0 0 0 1.2887 2.4599 -0.0111 C 0 0 0 0 0 0 0.0842 1.5972 -0.0101 C 0 0 0 0 0 0 0.2572 -0.0797 -0.0385 S 0 0 0 0 0 0 2.5698 1.8177 -0.0366 C 0 0 0 0 0 0 3.6570 1.4128 -0.0561 N 0 0 0 0 0 0 2.3676 4.6029 0.0096 N 0 0 0 0 0 0 -0.1873 5.8875 0.0606 C 0 0 0 0 0 0 -0.2290 7.0448 0.0793 N 0 0 0 0 0 0 -2.4870 4.2785 0.0631 N 0 0 0 0 0 0 -2.3412 1.5599 2.5831 C 0 0 0 0 0 0 -1.4852 1.0762 -2.7093 H 0 0 0 0 0 0 -3.0809 1.4231 -3.3697 H 0 0 0 0 0 0 -2.1698 2.7048 -2.5785 H 0 0 0 0 0 0 -4.7614 0.3526 -2.1172 H 0 0 0 0 0 0 -5.8156 -0.2673 0.0318 H 0 0 0 0 0 0 -4.7097 0.2852 2.1731 H 0 0 0 0 0 0 3.3066 4.2159 -0.0078 H 0 0 0 0 0 0 2.3433 5.6177 0.0258 H 0 0 0 0 0 0 -2.6687 5.2752 0.0809 H 0 0 0 0 0 0 -3.3142 3.6881 0.0638 H 0 0 0 0 0 0 -2.1068 2.6228 2.6455 H 0 0 0 0 0 0 -2.9990 1.3165 3.4178 H 0 0 0 0 0 0 -1.4199 0.9911 2.7085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 3 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 3 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00424637 > 133.49 > 9.35699e-05 > 1 > ZINC00424637-269 $$$$ ZINC00429085 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -7.2249 2.5264 -2.1157 C 0 0 0 0 0 0 -7.9070 1.6185 -3.1261 C 0 0 0 0 0 0 -8.8076 2.1826 -4.0544 C 0 0 0 0 0 0 -9.4533 1.3711 -5.0050 C 0 0 0 0 0 0 -9.2045 -0.0127 -5.0291 C 0 0 0 0 0 0 -8.3093 -0.5843 -4.1058 C 0 0 0 0 0 0 -7.6455 0.2254 -3.1528 C 0 0 0 0 0 0 -6.7541 -0.3097 -2.1838 N 0 0 0 0 0 0 -5.9891 -1.4158 -2.2440 C 0 0 0 0 0 0 -5.9986 -2.2202 -3.1733 O 0 0 0 0 0 0 -5.0697 -1.6809 -1.0489 C 0 0 0 0 0 0 -4.3393 -0.4862 -0.6593 N 0 0 0 0 0 0 -4.7740 0.5938 0.0866 C 0 0 0 0 0 0 -3.6975 1.4478 0.0826 C 0 0 0 0 0 0 -2.6694 0.8432 -0.6491 N 0 0 0 0 0 0 -3.0677 -0.3088 -1.0894 N 0 0 0 0 0 0 -3.5674 2.7977 0.7131 C 0 0 0 0 0 0 -4.4586 3.3563 1.3456 O 0 0 0 0 0 0 -2.3801 3.3615 0.5274 N 0 0 0 0 0 0 -6.0601 0.6437 0.6279 N 0 0 0 0 0 0 -6.1440 2.3823 -2.1324 H 0 0 0 0 0 0 -7.4203 3.5774 -2.3289 H 0 0 0 0 0 0 -7.5888 2.3161 -1.1101 H 0 0 0 0 0 0 -9.0088 3.2440 -4.0435 H 0 0 0 0 0 0 -10.1409 1.8094 -5.7139 H 0 0 0 0 0 0 -9.7017 -0.6401 -5.7543 H 0 0 0 0 0 0 -8.1505 -1.6518 -4.1413 H 0 0 0 0 0 0 -6.5862 0.2768 -1.3712 H 0 0 0 0 0 0 -4.3617 -2.4729 -1.2974 H 0 0 0 0 0 0 -5.6594 -2.0319 -0.2028 H 0 0 0 0 0 0 -1.7077 2.8306 -0.0086 H 0 0 0 0 0 0 -2.1888 4.2707 0.9104 H 0 0 0 0 0 0 -6.2713 1.4306 1.2363 H 0 0 0 0 0 0 -6.6401 -0.1639 0.8149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00429085 > -4.69691 > 0.000177868 > 1 > ZINC00429085-270 $$$$ ZINC00431950 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.4286 3.1614 1.5380 C 0 0 0 0 0 0 2.6807 3.7339 1.2376 C 0 0 0 0 0 0 3.4687 3.2011 0.2006 C 0 0 0 0 0 0 3.0072 2.0927 -0.5332 C 0 0 0 0 0 0 1.7556 1.5180 -0.2332 C 0 0 0 0 0 0 0.9523 2.0554 0.7956 C 0 0 0 0 0 0 -0.3497 1.4291 1.0930 C 0 0 0 0 0 0 -1.4742 2.0454 1.2305 N 0 0 0 0 0 0 -1.5526 3.3774 0.9835 N 0 0 0 0 0 0 -2.6862 4.0902 1.0677 C 0 0 0 0 0 0 -3.7731 3.6151 1.3947 O 0 0 0 0 0 0 -2.6019 5.5640 0.6942 C 0 0 0 0 0 0 -2.6416 5.7074 -0.7454 N 0 0 0 0 0 0 -3.5909 5.4147 -1.6426 C 0 0 0 0 0 0 -3.2054 5.7156 -2.8686 N 0 0 0 0 0 0 -1.9286 6.2216 -2.6879 N 0 0 0 0 0 0 -1.5886 6.2195 -1.4291 N 0 0 0 0 0 0 -4.8053 4.8584 -1.2902 N 0 0 0 0 0 0 4.6709 3.7503 -0.0859 F 0 0 0 0 0 0 0.8437 3.5646 2.3529 H 0 0 0 0 0 0 3.0465 4.5773 1.8049 H 0 0 0 0 0 0 3.6179 1.6855 -1.3257 H 0 0 0 0 0 0 1.4126 0.6673 -0.8053 H 0 0 0 0 0 0 -0.3577 0.3430 1.1940 H 0 0 0 0 0 0 -0.6985 3.8127 0.6637 H 0 0 0 0 0 0 -3.4476 6.1048 1.1194 H 0 0 0 0 0 0 -1.6902 6.0120 1.0899 H 0 0 0 0 0 0 -4.9122 4.4171 -0.3831 H 0 0 0 0 0 0 -5.4046 4.5219 -2.0274 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00431950 > -14.9291 > 0.000116241 > 1 > ZINC00431950-271 $$$$ ZINC00431951 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.2052 4.1225 -0.8982 C 0 0 0 0 0 0 0.3736 5.5217 -0.9028 C 0 0 0 0 0 0 1.1066 6.1467 0.1223 C 0 0 0 0 0 0 1.6715 5.3730 1.1528 C 0 0 0 0 0 0 1.5043 3.9735 1.1591 C 0 0 0 0 0 0 0.7702 3.3362 0.1340 C 0 0 0 0 0 0 0.6115 1.8732 0.1653 C 0 0 0 0 0 0 -0.0473 1.2384 -0.7376 N 0 0 0 0 0 0 -0.1338 -0.1070 -0.6175 N 0 0 0 0 0 0 -0.8371 -0.8840 -1.4563 C 0 0 0 0 0 0 -1.4831 -0.4523 -2.4110 O 0 0 0 0 0 0 -0.8518 -2.3791 -1.1666 C 0 0 0 0 0 0 -1.8631 -2.6789 -0.1752 N 0 0 0 0 0 0 -3.1958 -2.5529 -0.1965 C 0 0 0 0 0 0 -3.7372 -2.9601 0.9363 N 0 0 0 0 0 0 -2.6444 -3.3547 1.6902 N 0 0 0 0 0 0 -1.5289 -3.1908 1.0352 N 0 0 0 0 0 0 -3.8808 -2.0468 -1.2839 N 0 0 0 0 0 0 1.2688 7.4898 0.1180 F 0 0 0 0 0 0 -0.3616 3.6586 -1.6936 H 0 0 0 0 0 0 -0.0592 6.1185 -1.6921 H 0 0 0 0 0 0 2.2327 5.8589 1.9373 H 0 0 0 0 0 0 1.9445 3.3954 1.9587 H 0 0 0 0 0 0 1.0752 1.3303 0.9909 H 0 0 0 0 0 0 0.3460 -0.5143 0.1720 H 0 0 0 0 0 0 -1.0864 -2.9308 -2.0772 H 0 0 0 0 0 0 0.1246 -2.7170 -0.8188 H 0 0 0 0 0 0 -3.3792 -1.5087 -1.9830 H 0 0 0 0 0 0 -4.8584 -1.8307 -1.1679 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00431951 > -20.2087 > 0.0001688 > 1 > ZINC00431951-272 $$$$ ZINC00439168 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0867 3.7535 2.4797 C 0 0 0 0 0 0 1.0290 4.1891 1.0436 C 0 0 0 0 0 0 0.9760 3.4350 -0.1073 C 0 0 0 0 0 0 0.9987 4.3343 -1.2264 C 0 0 0 0 0 0 0.9872 4.2019 -2.6374 C 0 0 0 0 0 0 0.9926 5.3289 -3.4808 C 0 0 0 0 0 0 1.0107 6.6253 -2.9330 C 0 0 0 0 0 0 1.0250 6.7890 -1.5367 C 0 0 0 0 0 0 1.0226 5.6571 -0.6979 C 0 0 0 0 0 0 1.0351 5.5407 0.6877 N 0 0 0 0 0 0 1.0520 6.6701 1.6057 C 0 0 0 0 0 0 -0.3665 7.1827 1.8841 C 0 0 0 0 0 0 -0.3003 8.2746 2.7760 O 0 0 0 0 0 0 0.9780 5.1513 -4.8308 O 0 0 0 0 0 0 0.9426 1.9577 -0.2814 C 0 0 0 0 0 0 1.5729 1.3715 -1.1597 O 0 0 0 0 0 0 0.1168 1.3206 0.5576 N 0 0 0 0 0 0 -0.0285 -0.0641 0.5004 N 0 0 0 0 0 0 1.9544 4.1831 2.9809 H 0 0 0 0 0 0 0.1944 4.0690 3.0208 H 0 0 0 0 0 0 1.1782 2.6731 2.5813 H 0 0 0 0 0 0 0.9791 3.2138 -3.0747 H 0 0 0 0 0 0 1.0155 7.4972 -3.5711 H 0 0 0 0 0 0 1.0434 7.7801 -1.1113 H 0 0 0 0 0 0 1.5469 6.3877 2.5341 H 0 0 0 0 0 0 1.6633 7.4631 1.1733 H 0 0 0 0 0 0 -0.8497 7.4992 0.9583 H 0 0 0 0 0 0 -0.9811 6.3942 2.3207 H 0 0 0 0 0 0 -1.1747 8.6024 2.9286 H 0 0 0 0 0 0 1.0297 5.9520 -5.3292 H 0 0 0 0 0 0 -0.4136 1.8422 1.2390 H 0 0 0 0 0 0 -0.7645 -0.2892 -0.1667 H 0 0 0 0 0 0 0.8371 -0.4464 0.1169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00439168 > 4.25456 > 4.46352e-05 > 1 > ZINC00439168-273 $$$$ ZINC00441302 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -6.8570 4.5842 -0.7299 C 0 0 0 0 0 0 -5.5017 4.1831 -0.6343 O 0 0 0 0 0 0 -5.1057 3.4495 0.4213 C 0 0 0 0 0 0 -5.8638 3.1004 1.3281 O 0 0 0 0 0 0 -3.6549 3.1024 0.3821 C 0 0 0 0 0 0 -3.0991 2.3315 1.4271 C 0 0 0 0 0 0 -1.7337 1.9862 1.4184 C 0 0 0 0 0 0 -0.8957 2.3980 0.3615 C 0 0 0 0 0 0 -1.4451 3.1798 -0.6822 C 0 0 0 0 0 0 -2.8110 3.5245 -0.6724 C 0 0 0 0 0 0 0.4734 2.0229 0.4341 N 0 0 0 0 0 0 1.4145 2.0049 -0.5273 C 0 0 0 0 0 0 1.2227 2.3324 -1.6955 O 0 0 0 0 0 0 2.8099 1.5470 -0.1089 C 0 0 0 0 0 0 2.8343 0.4103 1.3172 S 0 0 0 0 0 0 4.6143 0.1923 1.4271 C 0 0 0 0 0 0 5.4023 0.7675 0.6887 O 0 0 0 0 0 0 4.9653 -0.6754 2.4239 N 0 0 0 0 0 0 -7.5171 3.7165 -0.7665 H 0 0 0 0 0 0 -7.1405 5.2014 0.1236 H 0 0 0 0 0 0 -7.0091 5.1671 -1.6381 H 0 0 0 0 0 0 -3.7237 1.9995 2.2449 H 0 0 0 0 0 0 -1.3405 1.3948 2.2324 H 0 0 0 0 0 0 -0.8381 3.5348 -1.5016 H 0 0 0 0 0 0 -3.1980 4.1195 -1.4870 H 0 0 0 0 0 0 0.7827 1.6545 1.3203 H 0 0 0 0 0 0 3.2862 1.0579 -0.9598 H 0 0 0 0 0 0 3.4041 2.4318 0.1216 H 0 0 0 0 0 0 4.2351 -1.1031 2.9692 H 0 0 0 0 0 0 5.9490 -0.8557 2.5488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00441302 > -45.8994 > 0.000176271 > 1 > ZINC00441302-274 $$$$ ZINC00441504 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.3664 0.0088 0.0876 C 0 0 0 0 0 0 -1.1276 -0.6544 -0.0174 C 0 0 0 0 0 0 0.0548 0.1056 0.0129 C 0 0 0 0 0 0 0.0373 1.5256 0.1464 C 0 0 0 0 0 0 -1.2151 2.1654 0.2485 C 0 0 0 0 0 0 -2.4068 1.4137 0.2197 C 0 0 0 0 0 0 -3.6012 2.0598 0.3207 O 0 0 0 0 0 0 1.3237 2.0440 0.1473 N 0 0 0 0 0 0 2.0767 0.9538 0.0275 C 0 0 0 0 0 0 1.4007 -0.2045 -0.0653 N 0 0 0 0 0 0 1.8273 -1.1114 -0.1649 H 0 0 0 0 0 0 3.5630 0.9949 -0.0437 C 0 0 0 0 0 0 4.0431 1.4765 -1.4197 C 0 0 0 0 0 0 5.5639 1.5000 -1.5133 C 0 0 0 0 0 0 6.2251 0.5565 -1.0815 O 0 0 0 0 0 0 6.1269 2.5737 -2.0822 N 0 0 0 0 0 0 7.5122 2.6658 -2.1921 N 0 0 0 0 0 0 -3.2786 -0.5707 0.0652 H 0 0 0 0 0 0 -1.0913 -1.7277 -0.1188 H 0 0 0 0 0 0 -1.2492 3.2380 0.3500 H 0 0 0 0 0 0 -4.3548 1.4905 0.3032 H 0 0 0 0 0 0 3.9286 1.6630 0.7377 H 0 0 0 0 0 0 3.9638 0.0057 0.1826 H 0 0 0 0 0 0 3.6621 0.8162 -2.1988 H 0 0 0 0 0 0 3.6374 2.4692 -1.6197 H 0 0 0 0 0 0 5.5635 3.3445 -2.4136 H 0 0 0 0 0 0 7.9176 2.0965 -1.4477 H 0 0 0 0 0 0 7.8033 2.2462 -3.0733 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00441504 > -37.4964 > 0.000174669 > 1 > ZINC00441504-275 $$$$ ZINC00467221 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.5851 2.8197 -0.2282 C 0 0 0 0 0 0 -4.6666 3.7124 -0.0873 C 0 0 0 0 0 0 -5.9822 3.2147 -0.0435 C 0 0 0 0 0 0 -6.2279 1.8309 -0.1268 C 0 0 0 0 0 0 -5.1454 0.9391 -0.2653 C 0 0 0 0 0 0 -3.8202 1.4318 -0.3388 C 0 0 0 0 0 0 -2.6976 0.5656 -0.4290 N 0 0 0 0 0 0 -2.4713 -0.4460 -1.3093 C 0 0 0 0 0 0 -3.4381 -0.8594 -2.6104 S 0 0 0 0 0 0 -1.3029 -1.0511 -0.9721 N 0 0 0 0 0 0 -0.6913 -2.1447 -1.6693 C 0 0 0 0 0 0 0.0585 -3.1699 -0.8452 C 0 0 0 0 0 0 0.8216 -2.1965 -1.7007 C 0 0 0 0 0 0 -7.3403 4.3650 0.1547 S 0 0 0 0 0 0 -7.1978 5.4659 -0.8059 O 0 0 0 0 0 0 -8.5919 3.6064 0.2748 O 0 0 0 0 0 0 -7.0453 5.0230 1.6927 N 0 0 0 0 0 0 -2.5789 3.2114 -0.2658 H 0 0 0 0 0 0 -4.5025 4.7780 -0.0151 H 0 0 0 0 0 0 -7.2416 1.4594 -0.0860 H 0 0 0 0 0 0 -5.3403 -0.1226 -0.3231 H 0 0 0 0 0 0 -1.9346 0.8075 0.1804 H 0 0 0 0 0 0 -0.8154 -0.7291 -0.1531 H 0 0 0 0 0 0 -1.1905 -2.5309 -2.5565 H 0 0 0 0 0 0 0.0990 -3.0333 0.2338 H 0 0 0 0 0 0 0.0150 -4.2052 -1.1788 H 0 0 0 0 0 0 1.2880 -2.5817 -2.6058 H 0 0 0 0 0 0 1.3747 -1.4067 -1.1959 H 0 0 0 0 0 0 -7.6034 5.8693 1.7815 H 0 0 0 0 0 0 -7.3221 4.3392 2.3931 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00467221 > -5.5479 > 0.00016325 > 1 > ZINC00467221-276 $$$$ ZINC00467742 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.0101 2.5571 -1.6106 C 0 0 0 0 0 0 3.1447 3.5931 -1.6723 C 0 0 0 0 0 0 3.4886 4.2243 -0.3029 C 0 0 1 0 0 0 3.6477 3.3966 0.3890 H 0 0 0 0 0 0 4.7984 5.0356 -0.3539 C 0 0 0 0 0 0 5.3004 5.3339 -1.4371 O 0 0 0 0 0 0 5.3415 5.3612 0.8310 N 0 0 0 0 0 0 6.5355 6.0967 1.1001 C 0 0 0 0 0 0 6.9789 7.1198 0.2250 C 0 0 0 0 0 0 8.1404 7.8612 0.5100 C 0 0 0 0 0 0 8.8735 7.6001 1.6801 C 0 0 0 0 0 0 8.4384 6.5982 2.5667 C 0 0 0 0 0 0 7.2750 5.8481 2.2902 C 0 0 0 0 0 0 6.8833 4.8254 3.2537 C 0 0 0 0 0 0 6.5729 4.0151 4.0207 N 0 0 0 0 0 0 2.0901 5.2392 0.2943 S 0 0 0 0 0 0 2.2300 5.0142 2.0342 C 0 0 0 0 0 0 1.2323 5.3247 2.8611 N 0 0 0 0 0 0 0.3304 5.6987 2.6052 H 0 0 0 0 0 0 1.5975 5.0545 4.1341 N 0 0 0 0 0 0 2.8256 4.5889 3.9647 C 0 0 0 0 0 0 3.2920 4.5484 2.6867 N 0 0 0 0 0 0 3.6165 4.1696 5.0222 N 0 0 0 0 0 0 2.2506 1.7466 -0.9222 H 0 0 0 0 0 0 1.0715 3.0065 -1.2861 H 0 0 0 0 0 0 1.8379 2.1161 -2.5928 H 0 0 0 0 0 0 2.8835 4.3787 -2.3831 H 0 0 0 0 0 0 4.0310 3.1046 -2.0813 H 0 0 0 0 0 0 4.8369 4.9915 1.6345 H 0 0 0 0 0 0 6.4318 7.3577 -0.6758 H 0 0 0 0 0 0 8.4654 8.6335 -0.1726 H 0 0 0 0 0 0 9.7659 8.1694 1.8986 H 0 0 0 0 0 0 9.0056 6.4056 3.4668 H 0 0 0 0 0 0 4.5897 3.9374 4.8571 H 0 0 0 0 0 0 3.2952 4.3142 5.9657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00467742 > 3_S_16_5_2_4 > -41.8184 > 0.000189854 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC00467742-277 $$$$ ZINC00467891 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0219 1.9408 -2.0318 C 0 0 0 0 0 0 0.5136 1.2997 -0.7509 C 0 0 0 0 0 0 0.6580 2.0582 0.4218 C 0 0 0 0 0 0 1.1146 1.4116 1.5815 C 0 0 0 0 0 0 1.4157 0.1009 1.6157 N 0 0 0 0 0 0 1.2891 -0.6445 0.4984 C 0 0 0 0 0 0 0.8307 -0.0712 -0.7080 C 0 0 0 0 0 0 1.5707 -2.0303 0.4338 N 0 0 0 0 0 0 2.1436 -2.8391 1.3445 C 0 0 0 0 0 0 2.5664 -2.4887 2.4433 O 0 0 0 0 0 0 2.2610 -4.3120 0.9579 C 0 0 0 0 0 0 2.4911 -4.6089 -0.8239 S 0 0 0 0 0 0 2.5380 -6.4187 -0.8402 C 0 0 0 0 0 0 2.7432 -6.8902 -2.1377 N 0 0 0 0 0 0 2.8504 -6.2343 -2.8927 H 0 0 0 0 0 0 2.8164 -8.1969 -2.4608 C 0 0 0 0 0 0 2.9960 -8.5458 -3.6247 O 0 0 0 0 0 0 2.6656 -9.1145 -1.3309 C 0 0 0 0 0 0 2.4700 -8.6139 -0.0897 C 0 0 0 0 0 0 2.4048 -7.2431 0.1530 N 0 0 0 0 0 0 2.3142 -9.3607 1.0570 N 0 0 0 0 0 0 -1.0540 1.7991 -2.1348 H 0 0 0 0 0 0 0.2290 3.0113 -2.0372 H 0 0 0 0 0 0 0.5130 1.4995 -2.8994 H 0 0 0 0 0 0 0.4269 3.1131 0.4462 H 0 0 0 0 0 0 1.2380 1.9587 2.5044 H 0 0 0 0 0 0 0.7239 -0.6693 -1.6007 H 0 0 0 0 0 0 1.3265 -2.4781 -0.4322 H 0 0 0 0 0 0 3.1010 -4.7521 1.4972 H 0 0 0 0 0 0 1.3637 -4.8300 1.2975 H 0 0 0 0 0 0 2.7138 -10.1788 -1.5073 H 0 0 0 0 0 0 2.2149 -8.9162 1.9587 H 0 0 0 0 0 0 2.3807 -10.3686 1.0664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00467891 > -63.0823 > 9.42875e-05 > 1 > ZINC00467891-278 $$$$ ZINC00468046 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -8.8890 -6.0779 0.0079 C 0 0 0 0 0 0 -7.9407 -6.3900 -0.9814 C 0 0 0 0 0 0 -6.7450 -5.6531 -1.0721 C 0 0 0 0 0 0 -6.4815 -4.5840 -0.1792 C 0 0 0 0 0 0 -7.4404 -4.2841 0.8285 C 0 0 0 0 0 0 -8.6361 -5.0294 0.9109 C 0 0 0 0 0 0 -7.2330 -3.2130 1.7968 C 0 0 0 0 0 0 -7.0624 -2.3635 2.5637 N 0 0 0 0 0 0 -5.2670 -3.8342 -0.2395 N 0 0 0 0 0 0 -4.4322 -3.6242 -1.2718 C 0 0 0 0 0 0 -4.5827 -4.0991 -2.3942 O 0 0 0 0 0 0 -3.2278 -2.7233 -0.9989 C 0 0 0 0 0 0 -3.3102 -1.8021 0.5774 S 0 0 0 0 0 0 -1.8032 -0.9066 0.4479 C 0 0 0 0 0 0 -1.4460 0.0034 1.3538 N 0 0 0 0 0 0 -1.9657 0.2759 2.1747 H 0 0 0 0 0 0 -0.2500 0.5338 1.0141 N 0 0 0 0 0 0 0.0238 -0.1263 -0.1016 C 0 0 0 0 0 0 -0.8989 -1.0338 -0.5174 N 0 0 0 0 0 0 1.1874 0.0886 -0.8252 N 0 0 0 0 0 0 -9.8069 -6.6447 0.0761 H 0 0 0 0 0 0 -8.1263 -7.1987 -1.6739 H 0 0 0 0 0 0 -6.0360 -5.9338 -1.8369 H 0 0 0 0 0 0 -9.3675 -4.7978 1.6728 H 0 0 0 0 0 0 -5.0230 -3.2952 0.5810 H 0 0 0 0 0 0 -3.1368 -2.0137 -1.8222 H 0 0 0 0 0 0 -2.3288 -3.3404 -1.0100 H 0 0 0 0 0 0 1.7508 0.8897 -0.5893 H 0 0 0 0 0 0 1.2510 -0.2992 -1.7526 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00468046 > -43.8336 > 0.000126871 > 1 > ZINC00468046-279 $$$$ ZINC00468973 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.2090 2.1336 0.4971 C 0 0 0 0 0 0 -0.2849 1.1541 0.1046 C 0 0 0 0 0 0 0.9990 1.5705 -0.2792 C 0 0 0 0 0 0 1.3755 2.8620 -0.2855 N 0 0 0 0 0 0 0.5000 3.8188 0.0889 C 0 0 0 0 0 0 -0.8106 3.4820 0.4887 C 0 0 0 0 0 0 0.7983 5.2018 0.1165 N 0 0 0 0 0 0 1.9312 5.8557 -0.1961 C 0 0 0 0 0 0 2.9726 5.3331 -0.5856 O 0 0 0 0 0 0 1.8942 7.3741 -0.0460 C 0 0 0 0 0 0 0.3009 8.0474 0.5383 S 0 0 0 0 0 0 0.6485 9.7924 0.5827 C 0 0 0 0 0 0 -0.3628 10.5525 0.9838 N 0 0 0 0 0 0 -0.1260 11.8640 1.0252 C 0 0 0 0 0 0 1.1096 12.4154 0.6695 C 0 0 0 0 0 0 2.0881 11.5014 0.2651 C 0 0 0 0 0 0 1.8648 10.1874 0.2191 N 0 0 0 0 0 0 3.3075 11.8993 -0.0992 N 0 0 0 0 0 0 -1.1413 12.6286 1.4281 N 0 0 0 0 0 0 -2.2081 1.8568 0.8000 H 0 0 0 0 0 0 -0.5485 0.1070 0.0961 H 0 0 0 0 0 0 1.7419 0.8503 -0.5886 H 0 0 0 0 0 0 -1.5162 4.2424 0.7895 H 0 0 0 0 0 0 0.0526 5.8096 0.4166 H 0 0 0 0 0 0 2.6822 7.6676 0.6482 H 0 0 0 0 0 0 2.1370 7.8183 -1.0118 H 0 0 0 0 0 0 1.2955 13.4773 0.7049 H 0 0 0 0 0 0 3.9908 11.2148 -0.3857 H 0 0 0 0 0 0 3.5871 12.8667 -0.1031 H 0 0 0 0 0 0 -1.0774 13.6310 1.4981 H 0 0 0 0 0 0 -2.0177 12.1954 1.6765 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00468973 > -194.692 > 0.000145903 > 1 > ZINC00468973-280 $$$$ ZINC00480018 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.5264 1.8797 3.9936 C 0 0 0 0 0 0 6.1714 1.3036 2.8826 C 0 0 0 0 0 0 5.5798 1.3765 1.6068 C 0 0 0 0 0 0 4.3385 2.0259 1.4354 C 0 0 0 0 0 0 3.6944 2.6004 2.5539 C 0 0 0 0 0 0 4.2874 2.5277 3.8289 C 0 0 0 0 0 0 3.6991 2.1104 0.0533 C 0 0 1 0 0 0 4.3666 1.6421 -0.6719 H 0 0 0 0 0 0 2.3605 1.3828 -0.0293 C 0 0 0 0 0 0 1.2012 2.0265 -0.2825 C 0 0 0 0 0 0 -0.0396 1.2965 -0.3302 C 0 0 0 0 0 0 -0.0284 -0.0342 -0.1393 C 0 0 0 0 0 0 1.1417 -0.7254 0.0803 O 0 0 0 0 0 0 2.3688 -0.1045 0.1217 C 0 0 0 0 0 0 3.4011 -0.7611 0.2487 O 0 0 0 0 0 0 -1.2416 -0.9474 -0.1554 C 0 0 0 0 0 0 -2.4229 -0.2543 -0.5113 O 0 0 0 0 0 0 1.1601 3.3823 -0.5128 O 0 0 0 0 0 0 2.3236 4.1031 -0.6317 C 0 0 0 0 0 0 3.5355 3.5559 -0.3851 C 0 0 0 0 0 0 4.7423 4.3036 -0.5447 C 0 0 0 0 0 0 5.6986 4.9357 -0.7124 N 0 0 0 0 0 0 2.0858 5.4067 -1.0224 N 0 0 0 0 0 0 5.9818 1.8230 4.9717 H 0 0 0 0 0 0 7.1205 0.8030 3.0083 H 0 0 0 0 0 0 6.0821 0.9235 0.7638 H 0 0 0 0 0 0 2.7431 3.1006 2.4388 H 0 0 0 0 0 0 3.7921 2.9692 4.6815 H 0 0 0 0 0 0 -0.9688 1.8190 -0.5088 H 0 0 0 0 0 0 -1.0682 -1.7590 -0.8636 H 0 0 0 0 0 0 -1.3636 -1.3950 0.8319 H 0 0 0 0 0 0 -3.1455 -0.8652 -0.5196 H 0 0 0 0 0 0 2.8189 6.0948 -1.1418 H 0 0 0 0 0 0 1.1441 5.7429 -1.1732 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00480018 > 7_R_9_20_4_8 > 31.6496 > 7.46811e-05 > 1 > 7_R_9_20_4_8 > 7_R_9_20_4_8 > ZINC00480018-281 $$$$ ZINC00481758 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.2561 1.9928 -0.2958 C 0 0 0 0 0 0 -0.7711 1.0723 -0.0132 C 0 0 0 0 0 0 -0.4903 -0.3069 0.0305 C 0 0 0 0 0 0 0.8200 -0.7731 -0.2094 C 0 0 0 0 0 0 1.8484 0.1550 -0.4863 C 0 0 0 0 0 0 1.5661 1.5338 -0.5316 C 0 0 0 0 0 0 1.1245 -2.2672 -0.1555 C 0 0 1 0 0 0 0.1727 -2.8009 -0.1220 H 0 0 0 0 0 0 1.8211 -2.7582 -1.4176 C 0 0 0 0 0 0 3.0008 -3.4299 -1.4233 C 0 0 0 0 0 0 3.6538 -3.7197 -0.1865 N 0 0 0 0 0 0 4.8411 -4.3860 -0.0722 C 0 0 0 0 0 0 5.5469 -4.7877 -1.0031 O 0 0 0 0 0 0 5.2969 -4.6412 1.3554 C 0 0 0 0 0 0 4.0342 -3.9227 2.3895 S 0 0 0 0 0 0 3.0585 -3.3416 1.0336 C 0 0 0 0 0 0 1.8834 -2.6685 1.1032 C 0 0 0 0 0 0 1.2389 -2.3730 2.3799 C 0 0 0 0 0 0 0.1112 -2.7277 2.6997 O 0 0 0 0 0 0 1.9665 -1.6158 3.1936 N 0 0 0 0 0 0 3.5648 -3.8417 -2.6299 N 0 0 0 0 0 0 1.1216 -2.4746 -2.6334 C 0 0 0 0 0 0 0.5905 -2.2871 -3.6457 N 0 0 0 0 0 0 0.0382 3.0504 -0.3319 H 0 0 0 0 0 0 -1.7763 1.4231 0.1707 H 0 0 0 0 0 0 -1.2856 -1.0035 0.2568 H 0 0 0 0 0 0 2.8573 -0.1861 -0.6687 H 0 0 0 0 0 0 2.3536 2.2405 -0.7496 H 0 0 0 0 0 0 6.2615 -4.1681 1.5377 H 0 0 0 0 0 0 5.3840 -5.7115 1.5415 H 0 0 0 0 0 0 2.8860 -1.3167 2.9174 H 0 0 0 0 0 0 1.5620 -1.3523 4.0769 H 0 0 0 0 0 0 4.4554 -4.3382 -2.6309 H 0 0 0 0 0 0 3.1559 -3.6784 -3.5430 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 3 0 0 0 M END > ZINC00481758 > 7_S_17_9_4_8 > 49.0507 > 6.93902e-05 > 1 > 7_S_17_9_4_8 > 7_S_17_9_4_8 > ZINC00481758-282 $$$$ ZINC00488497 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.2495 5.0640 -0.0907 C 0 0 0 0 0 0 5.0506 3.6714 -0.0408 C 0 0 0 0 0 0 3.7469 3.1379 -0.0233 C 0 0 0 0 0 0 2.6319 4.0127 -0.0564 C 0 0 0 0 0 0 2.8366 5.4098 -0.1064 C 0 0 0 0 0 0 4.1436 5.9323 -0.1235 C 0 0 0 0 0 0 4.3486 7.2782 -0.1717 O 0 0 0 0 0 0 1.2566 3.4536 -0.0381 C 0 0 0 0 0 0 0.2727 4.1982 -0.0662 O 0 0 0 0 0 0 1.2145 1.9644 0.0155 C 0 0 0 0 0 0 2.3433 1.2294 0.0435 C 0 0 0 0 0 0 3.6041 1.7692 0.0258 O 0 0 0 0 0 0 -0.1007 1.3284 0.0367 C 0 0 0 0 0 0 -1.2646 1.8748 0.0154 N 0 0 0 0 0 0 -2.3488 1.0545 0.0435 N 0 0 0 0 0 0 -3.6323 1.4789 0.0265 C 0 0 0 0 0 0 -4.9274 0.4618 0.0614 S 0 0 0 0 0 0 -3.7484 2.8158 -0.0218 N 0 0 0 0 0 0 6.2519 5.4667 -0.1039 H 0 0 0 0 0 0 5.9028 3.0086 -0.0158 H 0 0 0 0 0 0 1.9844 6.0740 -0.1315 H 0 0 0 0 0 0 3.5518 7.7856 -0.1911 H 0 0 0 0 0 0 2.3763 0.1499 0.0825 H 0 0 0 0 0 0 -0.0200 0.2407 0.0760 H 0 0 0 0 0 0 -2.1804 0.0574 0.0797 H 0 0 0 0 0 0 -2.9020 3.3691 -0.0406 H 0 0 0 0 0 0 -4.6680 3.2280 -0.0379 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC00488497 > -34.8764 > 4.02513e-05 > 1 > ZINC00488497-283 $$$$ ZINC00494676 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.1417 5.1052 1.8806 C 0 0 0 0 0 0 -2.0618 5.3210 0.8371 C 0 0 0 0 0 0 -1.8495 4.7240 -0.4208 C 0 0 0 0 0 0 -0.7217 3.9089 -0.6419 C 0 0 0 0 0 0 0.2036 3.6845 0.4077 C 0 0 0 0 0 0 -0.0130 4.2908 1.6649 C 0 0 0 0 0 0 1.3023 2.9071 0.2234 N 0 0 0 0 0 0 2.5516 3.5060 -0.0374 C 0 0 0 0 0 0 3.6567 2.7428 -0.2631 C 0 0 0 0 0 0 3.6488 1.2146 -0.2629 C 0 0 2 0 0 0 3.9387 0.8777 -1.2592 H 0 0 0 0 0 0 2.2565 0.6756 0.0122 C 0 0 0 0 0 0 1.2139 1.5020 0.2294 C 0 0 0 0 0 0 -0.0371 1.0632 0.4804 O 0 0 0 0 0 0 2.0826 -0.7411 -0.0173 C 0 0 0 0 0 0 1.8634 -1.8775 -0.0573 N 0 0 0 0 0 0 4.5796 0.6962 0.6780 O 0 0 0 0 0 0 4.9165 3.3393 -0.5882 C 0 0 0 0 0 0 5.9178 3.8451 -0.8805 N 0 0 0 0 0 0 2.6753 4.8917 -0.0894 N 0 0 0 0 0 0 -0.4610 3.1509 -2.3734 Br 0 0 0 0 0 0 -1.3023 5.5597 2.8481 H 0 0 0 0 0 0 -2.9304 5.9432 1.0003 H 0 0 0 0 0 0 -2.5514 4.8906 -1.2245 H 0 0 0 0 0 0 0.6912 4.1207 2.4665 H 0 0 0 0 0 0 -0.0439 0.1162 0.4757 H 0 0 0 0 0 0 5.3588 0.3927 0.2308 H 0 0 0 0 0 0 3.5527 5.3661 -0.2705 H 0 0 0 0 0 0 1.8906 5.5078 0.0753 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 15 16 3 0 0 0 17 27 1 0 0 0 18 19 3 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00494676 > 10_R_17_12_9_11 > 98.8249 > 0.000103643 > 1 > 10_R_17_12_9_11 > 10_R_17_12_9_11 > ZINC00494676-284 $$$$ ZINC00494677 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.4309 1.8756 -0.0895 C 0 0 0 0 0 0 -6.8539 3.2063 0.0911 C 0 0 0 0 0 0 -5.9008 4.2277 0.2710 C 0 0 0 0 0 0 -4.5245 3.9260 0.2739 C 0 0 0 0 0 0 -4.0951 2.5871 0.0984 C 0 0 0 0 0 0 -5.0563 1.5689 -0.0869 C 0 0 0 0 0 0 -2.7750 2.2661 0.0922 N 0 0 0 0 0 0 -2.1014 2.0843 -1.1327 C 0 0 0 0 0 0 -0.7698 1.8003 -1.1604 C 0 0 0 0 0 0 0.0961 1.6632 0.0914 C 0 0 1 0 0 0 0.8631 2.4380 0.0551 H 0 0 0 0 0 0 -0.7222 1.8919 1.3494 C 0 0 0 0 0 0 -2.0408 2.1656 1.2893 C 0 0 0 0 0 0 -2.8034 2.3718 2.3831 O 0 0 0 0 0 0 -0.0315 1.8556 2.5983 C 0 0 0 0 0 0 0.4697 1.8718 3.6422 N 0 0 0 0 0 0 0.7367 0.3951 0.1365 O 0 0 0 0 0 0 -0.0638 1.6734 -2.3989 C 0 0 0 0 0 0 0.4916 1.6065 -3.4142 N 0 0 0 0 0 0 -2.7819 2.2119 -2.3406 N 0 0 0 0 0 0 -3.2722 5.3498 0.4872 Br 0 0 0 0 0 0 -7.1593 1.0887 -0.2256 H 0 0 0 0 0 0 -7.9082 3.4446 0.0924 H 0 0 0 0 0 0 -6.2218 5.2499 0.4061 H 0 0 0 0 0 0 -4.7309 0.5473 -0.2206 H 0 0 0 0 0 0 -2.2665 2.2919 3.1591 H 0 0 0 0 0 0 1.6463 0.4813 -0.1178 H 0 0 0 0 0 0 -2.3403 2.0872 -3.2446 H 0 0 0 0 0 0 -3.7714 2.4162 -2.3809 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 15 16 3 0 0 0 17 27 1 0 0 0 18 19 3 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00494677 > 10_S_17_12_9_11 > 98.8249 > 6.00561e-05 > 1 > 10_S_17_12_9_11 > 10_S_17_12_9_11 > ZINC00494677-285 $$$$ ZINC00494829 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.3416 2.6971 0.0275 C 0 0 0 0 0 0 -1.1147 1.3091 0.0114 C 0 0 0 0 0 0 0.2030 0.8152 -0.0060 C 0 0 0 0 0 0 1.2991 1.6996 -0.0077 C 0 0 0 0 0 0 1.0760 3.1008 0.0081 C 0 0 0 0 0 0 -0.2511 3.5869 0.0259 C 0 0 0 0 0 0 2.2213 4.1143 0.0074 C 0 0 1 0 0 0 2.3030 4.9490 1.2809 C 0 0 0 0 0 0 2.5939 6.2732 1.2622 C 0 0 0 0 0 0 2.7889 6.9140 0.0431 N 0 0 0 0 0 0 2.5597 6.3113 -1.1895 C 0 0 0 0 0 0 2.2678 4.9883 -1.2412 C 0 0 0 0 0 0 2.0045 4.3199 -2.4800 C 0 0 0 0 0 0 1.8016 3.8259 -3.5083 N 0 0 0 0 0 0 2.6208 7.0657 -2.3491 N 0 0 0 0 0 0 2.6876 6.9912 2.4425 N 0 0 0 0 0 0 2.0736 4.2425 2.5052 C 0 0 0 0 0 0 1.8988 3.7168 3.5228 N 0 0 0 0 0 0 3.0534 0.9543 -0.0308 Br 0 0 0 0 0 0 -2.3525 3.0794 0.0410 H 0 0 0 0 0 0 -1.9492 0.6228 0.0126 H 0 0 0 0 0 0 0.3785 -0.2505 -0.0180 H 0 0 0 0 0 0 -0.4383 4.6516 0.0385 H 0 0 0 0 0 0 3.1692 3.5832 -0.0147 H 0 0 0 0 0 0 3.0433 7.8911 0.0548 H 0 0 0 0 0 0 2.4602 6.6638 -3.2670 H 0 0 0 0 0 0 2.8252 8.0554 -2.3633 H 0 0 0 0 0 0 2.8925 7.9800 2.4818 H 0 0 0 0 0 0 2.5522 6.5608 3.3516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 3 0 0 0 M END > ZINC00494829 > 69.9378 > 0.000223619 > 1 > 7_ANR_5_8_12_24 > 7_ANR_5_8_12_24 > ZINC00494829-286 $$$$ ZINC00494901 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2314 4.2596 4.9445 C 0 0 0 0 0 0 1.8764 4.4382 3.6616 N 0 0 0 0 0 0 1.2140 3.9093 2.5322 C 0 0 0 0 0 0 0.1198 3.3504 2.6489 O 0 0 0 0 0 0 1.9073 4.1039 1.2484 C 0 0 0 0 0 0 3.0679 4.8131 1.2027 C 0 0 0 0 0 0 3.6516 5.3144 2.3455 N 0 0 0 0 0 0 4.5139 5.8354 2.3527 H 0 0 0 0 0 0 3.0905 5.1411 3.6018 C 0 0 0 0 0 0 3.6673 5.6134 4.5774 O 0 0 0 0 0 0 3.7053 5.0745 -0.0059 N 0 0 0 0 0 0 3.1330 4.7648 -1.2337 C 0 0 0 0 0 0 1.9822 4.0458 -1.2750 C 0 0 0 0 0 0 1.2689 3.5415 -0.0233 C 0 0 1 0 0 0 0.2581 3.9495 -0.0694 H 0 0 0 0 0 0 1.1744 2.0186 -0.0169 C 0 0 0 0 0 0 2.3495 1.2344 -0.0249 C 0 0 0 0 0 0 2.2637 -0.1714 -0.0195 C 0 0 0 0 0 0 1.0033 -0.7999 -0.0051 C 0 0 0 0 0 0 -0.1707 -0.0240 0.0049 C 0 0 0 0 0 0 -0.0857 1.3812 -0.0019 C 0 0 0 0 0 0 -1.3809 -0.6296 0.0202 F 0 0 0 0 0 0 1.3332 3.7240 -2.5104 C 0 0 0 0 0 0 0.8359 3.5045 -3.5333 N 0 0 0 0 0 0 3.7394 5.1910 -2.4030 N 0 0 0 0 0 0 1.0013 3.1980 5.0520 H 0 0 0 0 0 0 1.8872 4.5712 5.7576 H 0 0 0 0 0 0 0.3226 4.8629 4.9298 H 0 0 0 0 0 0 4.5772 5.5821 0.0044 H 0 0 0 0 0 0 3.3212 1.7086 -0.0359 H 0 0 0 0 0 0 3.1634 -0.7693 -0.0264 H 0 0 0 0 0 0 0.9306 -1.8773 -0.0005 H 0 0 0 0 0 0 -0.9972 1.9606 0.0145 H 0 0 0 0 0 0 3.3550 4.9834 -3.3199 H 0 0 0 0 0 0 4.5908 5.7354 -2.4329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 33 1 0 0 0 23 24 3 0 0 0 25 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC00494901 > 14_R_5_13_16_15 > 37.1522 > 0.000114599 > 1 > 14_R_5_13_16_15 > 14_R_5_13_16_15 > ZINC00494901-287 $$$$ ZINC00496327 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.8371 1.7218 -0.8788 C 0 0 0 0 0 0 4.7862 1.1892 0.0688 C 0 0 0 0 0 0 5.3311 0.5374 1.0472 N 0 0 0 0 0 0 4.6066 0.1657 2.1394 N 0 0 0 0 0 0 5.0468 -0.6270 3.1409 C 0 0 0 0 0 0 4.1038 -1.1061 4.4030 S 0 0 0 0 0 0 6.3306 -0.9934 3.0048 N 0 0 0 0 0 0 3.3224 1.3835 -0.0815 C 0 0 0 0 0 0 2.4218 0.4235 0.2305 C 0 0 0 0 0 0 1.0181 0.5584 -0.1276 C 0 0 0 0 0 0 0.0436 -0.3712 0.2859 C 0 0 0 0 0 0 -1.3018 -0.1834 -0.0851 C 0 0 0 0 0 0 -1.6711 0.9310 -0.8624 C 0 0 0 0 0 0 -0.6928 1.8617 -1.2691 C 0 0 0 0 0 0 0.6559 1.6782 -0.9011 C 0 0 0 0 0 0 1.5958 2.6020 -1.3034 O 0 0 0 0 0 0 2.9212 2.5530 -0.9456 C 0 0 0 0 0 0 3.6697 3.4656 -1.2913 O 0 0 0 0 0 0 -2.9786 1.0978 -1.2128 O 0 0 0 0 0 0 6.0904 2.7544 -0.6369 H 0 0 0 0 0 0 6.7598 1.1411 -0.8357 H 0 0 0 0 0 0 5.4944 1.6850 -1.9130 H 0 0 0 0 0 0 3.6510 0.5008 2.1741 H 0 0 0 0 0 0 6.8436 -0.6528 2.2066 H 0 0 0 0 0 0 6.7448 -1.5827 3.7105 H 0 0 0 0 0 0 2.7080 -0.5117 0.6893 H 0 0 0 0 0 0 0.3186 -1.2265 0.8860 H 0 0 0 0 0 0 -2.0530 -0.8943 0.2288 H 0 0 0 0 0 0 -0.9633 2.7221 -1.8628 H 0 0 0 0 0 0 -3.1500 1.8748 -1.7224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 M END > ZINC00496327 > -13.103 > 0.000166505 > 1 > ZINC00496327-288 $$$$ ZINC00500352 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.5369 -0.6105 0.1487 C 0 0 0 0 0 0 -0.1939 -0.0247 0.0364 N 0 3 0 0 0 0 0.8883 -0.8407 -0.0457 C 0 0 0 0 0 0 2.1885 -0.3008 -0.1495 C 0 0 0 0 0 0 2.3502 1.0988 -0.1640 C 0 0 0 0 0 0 1.2097 1.9283 -0.0868 C 0 0 0 0 0 0 -0.0657 1.3249 0.0034 C 0 0 0 0 0 0 1.3532 3.4507 -0.0695 C 0 0 1 0 0 0 0.3489 3.8743 -0.1178 H 0 0 0 0 0 0 1.9604 4.0211 1.2088 C 0 0 0 0 0 0 1.4273 3.5957 2.5149 C 0 0 0 0 0 0 0.5195 2.7797 2.6863 O 0 0 0 0 0 0 2.0250 4.1906 3.6237 N 0 0 0 0 0 0 1.6914 3.9332 4.5408 H 0 0 0 0 0 0 3.0449 5.1277 3.5766 C 0 0 0 0 0 0 3.5262 5.6076 4.5926 O 0 0 0 0 0 0 3.4926 5.4969 2.3173 N 0 0 0 0 0 0 4.2298 6.1886 2.2850 H 0 0 0 0 0 0 2.9521 4.9545 1.1727 C 0 0 0 0 0 0 3.4803 5.4165 -0.0109 O 0 0 0 0 0 0 3.0443 4.9202 -1.2165 C 0 0 0 0 0 0 2.0650 3.9926 -1.2973 C 0 0 0 0 0 0 1.6251 3.4508 -2.5433 C 0 0 0 0 0 0 1.2178 2.9421 -3.4992 N 0 0 0 0 0 0 3.7323 5.4688 -2.2828 N 0 0 0 0 0 0 -1.9768 -0.6469 -0.8484 H 0 0 0 0 0 0 -1.4658 -1.6146 0.5682 H 0 0 0 0 0 0 -2.1426 0.0121 0.8086 H 0 0 0 0 0 0 0.6963 -1.9041 -0.0261 H 0 0 0 0 0 0 3.0548 -0.9496 -0.2112 H 0 0 0 0 0 0 3.3436 1.5276 -0.2287 H 0 0 0 0 0 0 -0.9825 1.8921 0.0789 H 0 0 0 0 0 0 3.5311 5.2677 -3.2552 H 0 0 0 0 0 0 4.4364 6.1832 -2.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 M CHG 1 2 1 M END > ZINC00500352 > 8_R_10_22_6_9 > 16.6895 > 0.00011223 > 1 > 8_R_10_22_6_9 > 8_R_10_22_6_9 > ZINC00500352-289 $$$$ ZINC00501434 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.4873 -1.7678 0.9018 C 0 0 0 0 0 0 -2.6729 -2.5277 0.8867 C 0 0 0 0 0 0 -3.6538 -2.2827 -0.0930 C 0 0 0 0 0 0 -3.4472 -1.2775 -1.0543 C 0 0 0 0 0 0 -2.2613 -0.5189 -1.0417 C 0 0 0 0 0 0 -1.2688 -0.7566 -0.0625 C 0 0 0 0 0 0 -0.0091 0.0320 -0.0504 C 0 0 0 0 0 0 1.2837 -0.6626 0.0308 C 0 0 0 0 0 0 2.4327 0.0539 0.0742 C 0 0 0 0 0 0 2.3555 1.4482 0.0317 N 0 0 0 0 0 0 3.2126 1.9811 0.0618 H 0 0 0 0 0 0 1.2184 2.1803 -0.0715 C 0 0 0 0 0 0 1.2861 3.8405 -0.1475 S 0 0 0 0 0 0 -0.0302 1.3953 -0.1063 C 0 0 0 0 0 0 -1.2613 2.1313 -0.1307 C 0 0 0 0 0 0 -2.2869 2.6719 -0.1544 N 0 0 0 0 0 0 3.6963 -0.5146 0.1404 N 0 0 0 0 0 0 1.3383 -2.0945 0.0146 C 0 0 0 0 0 0 1.4414 -3.2478 0.0236 N 0 0 0 0 0 0 -4.8040 -3.0126 -0.1203 O 0 0 0 0 0 0 -0.7564 -1.9668 1.6720 H 0 0 0 0 0 0 -2.8183 -3.2954 1.6324 H 0 0 0 0 0 0 -4.2005 -1.0891 -1.8058 H 0 0 0 0 0 0 -2.1255 0.2358 -1.8029 H 0 0 0 0 0 0 3.8400 -1.5199 0.1565 H 0 0 0 0 0 0 4.5556 0.0199 0.1564 H 0 0 0 0 0 0 -4.8616 -3.6654 0.5597 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 3 0 0 0 20 27 1 0 0 0 M END > ZINC00501434 > 56.5346 > 0.00015199 > 1 > ZINC00501434-290 $$$$ ZINC00507293 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4236 -0.6412 -0.9107 C 0 0 0 0 0 0 0.9410 -0.2955 -0.8901 C 0 0 0 0 0 0 0.1441 -1.0465 -1.4444 O 0 0 0 0 0 0 0.6164 0.8455 -0.2574 N 0 0 0 0 0 0 -0.6601 1.4425 -0.0607 C 0 0 0 0 0 0 -0.6831 2.7838 0.3755 C 0 0 0 0 0 0 -1.9052 3.4434 0.6066 C 0 0 0 0 0 0 -3.1303 2.7657 0.4201 C 0 0 0 0 0 0 -3.1096 1.4299 -0.0249 C 0 0 0 0 0 0 -1.8889 0.7673 -0.2543 C 0 0 0 0 0 0 -4.3269 3.3568 0.6064 N 0 0 0 0 0 0 -4.6543 4.4881 1.3368 C 0 0 0 0 0 0 -4.0359 4.9107 2.4717 C 0 0 0 0 0 0 -4.4373 6.0420 3.1506 N 0 0 0 0 0 0 -3.9813 6.3570 3.9944 H 0 0 0 0 0 0 -5.5111 6.8021 2.7087 C 0 0 0 0 0 0 -5.8661 7.8084 3.3080 O 0 0 0 0 0 0 -6.1600 6.3615 1.5657 N 0 0 0 0 0 0 -6.9475 6.8966 1.2396 H 0 0 0 0 0 0 -5.8142 5.2314 0.8304 C 0 0 0 0 0 0 -6.4745 4.9234 -0.1617 O 0 0 0 0 0 0 2.8107 -0.7354 0.1038 H 0 0 0 0 0 0 2.5837 -1.5904 -1.4234 H 0 0 0 0 0 0 2.9895 0.1272 -1.4371 H 0 0 0 0 0 0 1.3986 1.3710 0.0968 H 0 0 0 0 0 0 0.2375 3.3284 0.5239 H 0 0 0 0 0 0 -1.8841 4.4806 0.9035 H 0 0 0 0 0 0 -4.0331 0.8923 -0.1833 H 0 0 0 0 0 0 -1.9268 -0.2625 -0.5749 H 0 0 0 0 0 0 -5.0627 3.0847 -0.0354 H 0 0 0 0 0 0 -3.2090 4.3495 2.8804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC00507293 > -52.4872 > 0.000108352 > 1 > ZINC00507293-291 $$$$ ZINC00507687 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.2869 1.7545 0.8093 C 0 0 0 0 0 0 -1.9391 1.3467 0.7919 C 0 0 0 0 0 0 -0.9392 2.1970 0.2720 C 0 0 0 0 0 0 -1.3046 3.4772 -0.2069 C 0 0 0 0 0 0 -2.6524 3.8869 -0.1877 C 0 0 0 0 0 0 -3.6482 3.0261 0.3189 C 0 0 0 0 0 0 -5.1013 3.4706 0.3566 C 0 0 0 0 0 0 -5.5222 3.8717 1.6894 N 0 0 0 0 0 0 -4.7489 4.3058 2.7581 C 0 0 0 0 0 0 -5.6281 4.5867 3.7588 C 0 0 0 0 0 0 -6.9061 4.3103 3.2190 C 0 0 0 0 0 0 -6.8520 3.8870 1.9741 N 0 0 0 0 0 0 -8.0534 4.4591 3.8781 N 0 0 0 0 0 0 -5.2255 5.2222 5.5078 Br 0 0 0 0 0 0 0.4940 1.7481 0.2766 C 0 0 0 0 0 0 0.9288 1.0025 1.1537 O 0 0 0 0 0 0 1.2347 2.1567 -0.7623 N 0 0 0 0 0 0 2.5748 1.7873 -0.8715 N 0 0 0 0 0 0 -4.0411 1.0908 1.2091 H 0 0 0 0 0 0 -1.6687 0.3737 1.1798 H 0 0 0 0 0 0 -0.5556 4.1613 -0.5793 H 0 0 0 0 0 0 -2.9166 4.8686 -0.5554 H 0 0 0 0 0 0 -5.2643 4.3068 -0.3242 H 0 0 0 0 0 0 -5.7381 2.6529 0.0149 H 0 0 0 0 0 0 -3.6721 4.3714 2.7163 H 0 0 0 0 0 0 -8.9281 4.2001 3.4503 H 0 0 0 0 0 0 -8.0604 4.7430 4.8465 H 0 0 0 0 0 0 0.8236 2.7293 -1.4842 H 0 0 0 0 0 0 2.9224 1.6076 0.0716 H 0 0 0 0 0 0 2.6334 0.9048 -1.3768 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00507687 > -3.8111 > 5.93066e-05 > 1 > ZINC00507687-292 $$$$ ZINC00508136 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.0523 5.9447 -0.3132 C 0 0 0 0 0 0 3.4943 5.9912 -0.8311 C 0 0 0 0 0 0 4.4901 5.7567 0.2694 C 0 0 0 0 0 0 5.1890 4.5546 0.6012 C 0 0 0 0 0 0 5.9328 4.9387 1.6667 C 0 0 0 0 0 0 5.6980 6.2521 1.9581 N 0 0 0 0 0 0 6.1158 6.7902 2.7045 H 0 0 0 0 0 0 4.7977 6.7649 1.0895 N 0 0 0 0 0 0 6.7756 4.1054 2.3231 O 0 0 0 0 0 0 6.8505 2.7901 1.9123 C 0 0 0 0 0 0 6.1326 2.3087 0.8602 C 0 0 0 0 0 0 5.1994 3.1734 0.0088 C 0 0 1 0 0 0 5.6367 3.2063 -0.9897 H 0 0 0 0 0 0 3.7900 2.6077 -0.0981 C 0 0 0 0 0 0 3.0170 2.3948 1.0663 C 0 0 0 0 0 0 1.7111 1.8751 0.9683 C 0 0 0 0 0 0 1.1751 1.5692 -0.2952 C 0 0 0 0 0 0 1.9300 1.8040 -1.4574 C 0 0 0 0 0 0 3.2393 2.3087 -1.3635 C 0 0 0 0 0 0 1.3600 1.5669 -2.6714 O 0 0 0 0 0 0 -0.0658 1.0180 -0.4130 O 0 0 0 0 0 0 6.2340 0.9403 0.4620 C 0 0 0 0 0 0 6.3583 -0.1714 0.1601 N 0 0 0 0 0 0 7.7205 2.0543 2.6989 N 0 0 0 0 0 0 1.8255 4.9749 0.1298 H 0 0 0 0 0 0 1.8893 6.7062 0.4501 H 0 0 0 0 0 0 1.3409 6.1191 -1.1198 H 0 0 0 0 0 0 3.6806 6.9592 -1.2975 H 0 0 0 0 0 0 3.6237 5.2489 -1.6182 H 0 0 0 0 0 0 3.4227 2.6344 2.0392 H 0 0 0 0 0 0 1.1268 1.7034 1.8605 H 0 0 0 0 0 0 3.8067 2.4805 -2.2665 H 0 0 0 0 0 0 0.4249 1.7020 -2.6194 H 0 0 0 0 0 0 -0.0623 0.3351 -1.0680 H 0 0 0 0 0 0 8.2167 2.4797 3.4704 H 0 0 0 0 0 0 7.9003 1.0677 2.5583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00508136 > 12_R_4_11_14_13 > 19.1655 > 5.15134e-05 > 1 > 12_R_4_11_14_13 > 12_R_4_11_14_13 > ZINC00508136-293 $$$$ ZINC00508137 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.7577 5.0978 -1.7852 C 0 0 0 0 0 0 -5.6056 4.3704 -0.4451 C 0 0 0 0 0 0 -4.8220 3.0967 -0.5928 C 0 0 0 0 0 0 -3.4282 2.8705 -0.3679 C 0 0 0 0 0 0 -3.2946 1.5597 -0.6852 C 0 0 0 0 0 0 -4.4986 1.0406 -1.0669 N 0 0 0 0 0 0 -4.6828 0.0906 -1.3579 H 0 0 0 0 0 0 -5.4518 1.9977 -1.0160 N 0 0 0 0 0 0 -2.1143 0.8974 -0.6266 O 0 0 0 0 0 0 -0.9992 1.5802 -0.1854 C 0 0 0 0 0 0 -1.0360 2.8959 0.1631 C 0 0 0 0 0 0 -2.2970 3.7584 0.0717 C 0 0 2 0 0 0 -2.1035 4.5060 -0.6985 H 0 0 0 0 0 0 -2.6177 4.4798 1.3736 C 0 0 0 0 0 0 -2.9783 3.7454 2.5265 C 0 0 0 0 0 0 -3.2817 4.4132 3.7294 C 0 0 0 0 0 0 -3.2230 5.8172 3.7816 C 0 0 0 0 0 0 -2.8417 6.5510 2.6448 C 0 0 0 0 0 0 -2.5499 5.8888 1.4387 C 0 0 0 0 0 0 -2.7322 7.9058 2.7389 O 0 0 0 0 0 0 -3.5631 6.4898 4.9164 O 0 0 0 0 0 0 0.1379 3.5725 0.6167 C 0 0 0 0 0 0 1.1148 4.0927 0.9598 N 0 0 0 0 0 0 0.1188 0.7649 -0.1402 N 0 0 0 0 0 0 -6.2752 4.4691 -2.5106 H 0 0 0 0 0 0 -6.3311 6.0170 -1.6680 H 0 0 0 0 0 0 -4.7846 5.3579 -2.2019 H 0 0 0 0 0 0 -6.5930 4.1508 -0.0376 H 0 0 0 0 0 0 -5.1268 5.0300 0.2773 H 0 0 0 0 0 0 -3.0368 2.6667 2.4874 H 0 0 0 0 0 0 -3.5734 3.8509 4.6044 H 0 0 0 0 0 0 -2.2628 6.4675 0.5728 H 0 0 0 0 0 0 -2.3498 8.1464 3.5705 H 0 0 0 0 0 0 -3.9578 7.3206 4.6948 H 0 0 0 0 0 0 0.0678 -0.2095 -0.4052 H 0 0 0 0 0 0 1.0279 1.0823 0.1735 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 8 2 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 9 1 0 0 0 6 7 1 0 0 0 6 8 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 11 22 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 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00508137 > 12_S_4_11_14_13 > 19.6445 > 3.53921e-05 > 1 > 12_S_4_11_14_13 > 12_S_4_11_14_13 > ZINC00508137-294 $$$$ ZINC00509997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.7715 -7.0554 -1.3712 C 0 0 0 0 0 0 1.5089 -7.3939 -0.0334 C 0 0 0 0 0 0 1.1128 -6.4971 0.8876 N 0 0 0 0 0 0 0.9558 -5.2164 0.5038 C 0 0 0 0 0 0 1.1884 -4.7807 -0.8110 C 0 0 0 0 0 0 1.6220 -5.7154 -1.7744 C 0 0 0 0 0 0 1.9006 -5.3408 -3.1759 C 0 0 0 0 0 0 2.5150 -4.2819 -3.5855 N 0 0 0 0 0 0 3.0767 -3.4222 -2.6960 N 0 0 0 0 0 0 3.6520 -2.2547 -3.0302 C 0 0 0 0 0 0 3.7644 -1.8667 -4.1921 O 0 0 0 0 0 0 4.2036 -1.3913 -1.8930 C 0 0 0 0 0 0 3.1247 -1.1830 -0.8793 C 0 0 0 0 0 0 2.9477 -2.0112 0.1600 N 0 0 0 0 0 0 1.8581 -1.6525 0.9380 N 0 0 0 0 0 0 1.2620 -0.5515 0.4805 C 0 0 0 0 0 0 1.9726 0.1467 -0.9635 S 0 0 0 0 0 0 0.1562 0.0081 1.0820 N 0 0 0 0 0 0 2.0927 -7.8182 -2.0656 H 0 0 0 0 0 0 1.6219 -8.4130 0.3063 H 0 0 0 0 0 0 0.6249 -4.5216 1.2617 H 0 0 0 0 0 0 1.0122 -3.7438 -1.0588 H 0 0 0 0 0 0 1.5604 -6.0416 -3.9390 H 0 0 0 0 0 0 2.9963 -3.6801 -1.7186 H 0 0 0 0 0 0 4.5351 -0.4271 -2.2789 H 0 0 0 0 0 0 5.0618 -1.8816 -1.4332 H 0 0 0 0 0 0 -0.0784 -0.3086 2.0107 H 0 0 0 0 0 0 -0.1028 0.9554 0.8546 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00509997 > -39.5748 > 0.000107133 > 1 > ZINC00509997-295 $$$$ ZINC00509998 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.5692 -5.5035 -5.4314 C 0 0 0 0 0 0 2.4209 -6.3044 -6.5744 C 0 0 0 0 0 0 1.3121 -7.0249 -6.8270 N 0 0 0 0 0 0 0.3037 -6.9696 -5.9382 C 0 0 0 0 0 0 0.3539 -6.1989 -4.7647 C 0 0 0 0 0 0 1.5131 -5.4445 -4.4988 C 0 0 0 0 0 0 1.5939 -4.6275 -3.2772 C 0 0 0 0 0 0 2.6301 -3.9214 -2.9920 N 0 0 0 0 0 0 2.5975 -3.2064 -1.8411 N 0 0 0 0 0 0 3.5716 -2.3702 -1.4431 C 0 0 0 0 0 0 4.6090 -2.1919 -2.0796 O 0 0 0 0 0 0 3.3685 -1.6345 -0.1154 C 0 0 0 0 0 0 2.0265 -0.9740 -0.1198 C 0 0 0 0 0 0 0.9024 -1.6270 0.2117 N 0 0 0 0 0 0 -0.2217 -0.8231 0.1067 N 0 0 0 0 0 0 0.0869 0.4151 -0.2806 C 0 0 0 0 0 0 1.7913 0.7121 -0.5711 S 0 0 0 0 0 0 -0.8553 1.4056 -0.4527 N 0 0 0 0 0 0 3.4824 -4.9450 -5.2788 H 0 0 0 0 0 0 3.2133 -6.3685 -7.3055 H 0 0 0 0 0 0 -0.5718 -7.5584 -6.1693 H 0 0 0 0 0 0 -0.4890 -6.1953 -4.0895 H 0 0 0 0 0 0 0.7337 -4.6349 -2.6055 H 0 0 0 0 0 0 1.7564 -3.2839 -1.2824 H 0 0 0 0 0 0 4.1467 -0.8830 0.0196 H 0 0 0 0 0 0 3.4358 -2.3376 0.7147 H 0 0 0 0 0 0 -1.8321 1.1565 -0.4208 H 0 0 0 0 0 0 -0.6153 2.2651 -0.9217 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00509998 > -43.1185 > 0.000101642 > 1 > ZINC00509998-296 $$$$ ZINC00521068 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.4118 3.6749 0.0040 C 0 0 0 0 0 0 4.0599 2.9906 -0.0109 C 0 0 0 0 0 0 3.8747 1.6637 -0.1023 C 0 0 0 0 0 0 2.5240 1.1390 -0.1107 C 0 0 0 0 0 0 1.4573 1.9772 -0.0404 C 0 0 0 0 0 0 1.6685 3.4291 0.1091 C 0 0 0 0 0 0 0.7735 4.2540 0.2684 O 0 0 0 0 0 0 2.9535 3.8398 0.0906 N 0 0 0 0 0 0 3.1157 4.8308 0.1802 H 0 0 0 0 0 0 0.0248 1.4552 -0.0679 C 0 0 2 0 0 0 -0.4380 1.7637 0.8707 H 0 0 0 0 0 0 0.0012 -0.0603 -0.0812 C 0 0 0 0 0 0 1.1296 -0.8006 -0.1390 C 0 0 0 0 0 0 2.3757 -0.2265 -0.1916 O 0 0 0 0 0 0 1.1942 -2.1806 -0.1618 N 0 0 0 0 0 0 -1.2930 -0.6608 -0.0265 C 0 0 0 0 0 0 -2.3238 -1.1841 0.0438 N 0 0 0 0 0 0 -0.8007 2.0181 -1.2149 C 0 0 0 0 0 0 -0.3846 1.8501 -2.5497 C 0 0 0 0 0 0 -1.1848 2.3797 -3.5774 C 0 0 0 0 0 0 -2.3361 3.0381 -3.3490 N 0 0 0 0 0 0 -2.7336 3.1945 -2.0717 C 0 0 0 0 0 0 -2.0072 2.6995 -0.9746 C 0 0 0 0 0 0 5.3234 4.7585 0.0917 H 0 0 0 0 0 0 6.0069 3.3156 0.8443 H 0 0 0 0 0 0 5.9556 3.4542 -0.9153 H 0 0 0 0 0 0 4.7181 0.9918 -0.1773 H 0 0 0 0 0 0 0.3755 -2.7764 -0.1577 H 0 0 0 0 0 0 2.0813 -2.6613 -0.2268 H 0 0 0 0 0 0 0.5300 1.3289 -2.7920 H 0 0 0 0 0 0 -0.8920 2.2692 -4.6111 H 0 0 0 0 0 0 -3.6600 3.7284 -1.9190 H 0 0 0 0 0 0 -2.3739 2.8612 0.0285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00521068 > 10_S_5_12_18_11 > -18.7371 > 5.11611e-05 > 1 > 10_S_5_12_18_11 > 10_S_5_12_18_11 > ZINC00521068-297 $$$$ ZINC00521068 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.3016 3.6865 -0.0597 C 0 0 0 0 0 0 3.9317 3.0446 -0.0457 C 0 0 0 0 0 0 3.7789 1.6626 -0.2531 C 0 0 0 0 0 0 2.4835 1.1204 -0.2358 C 0 0 0 0 0 0 1.3959 1.9876 -0.0174 C 0 0 0 0 0 0 1.6532 3.3555 0.1878 C 0 0 0 0 0 0 0.6398 4.2209 0.4366 O 0 0 0 0 0 0 2.8914 3.8741 0.1733 N 0 0 0 0 0 0 1.0022 5.0917 0.4811 H 0 0 0 0 0 0 -0.0137 1.4245 -0.0206 C 0 0 2 0 0 0 -0.4959 1.7727 0.8940 H 0 0 0 0 0 0 -0.0227 -0.0896 0.0283 C 0 0 0 0 0 0 1.0949 -0.8233 -0.1798 C 0 0 0 0 0 0 2.3160 -0.2369 -0.4206 O 0 0 0 0 0 0 1.1675 -2.2069 -0.1904 N 0 0 0 0 0 0 -1.2909 -0.6897 0.2917 C 0 0 0 0 0 0 -2.3015 -1.2046 0.5274 N 0 0 0 0 0 0 -0.8086 1.9302 -1.2119 C 0 0 0 0 0 0 -0.3102 1.7898 -2.5211 C 0 0 0 0 0 0 -1.0811 2.2730 -3.5915 C 0 0 0 0 0 0 -2.2823 2.8582 -3.4274 N 0 0 0 0 0 0 -2.7579 2.9890 -2.1745 C 0 0 0 0 0 0 -2.0636 2.5405 -1.0380 C 0 0 0 0 0 0 5.3444 4.5215 0.6403 H 0 0 0 0 0 0 6.0718 2.9689 0.2226 H 0 0 0 0 0 0 5.5278 4.0627 -1.0573 H 0 0 0 0 0 0 4.6332 1.0239 -0.4216 H 0 0 0 0 0 0 0.3638 -2.8094 -0.0624 H 0 0 0 0 0 0 2.0401 -2.6827 -0.3776 H 0 0 0 0 0 0 0.6499 1.3307 -2.7066 H 0 0 0 0 0 0 -0.7244 2.1846 -4.6071 H 0 0 0 0 0 0 -3.7221 3.4652 -2.0743 H 0 0 0 0 0 0 -2.4919 2.6775 -0.0560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00521068 > 10_S_5_12_18_11 > -65.7219 > 7.32646e-05 > 1 > 10_S_5_12_18_11 > 10_S_5_12_18_11 > ZINC00521068-298 $$$$ ZINC00525629 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.1327 1.1434 0.0634 C 0 0 0 0 0 0 1.3126 1.9207 0.0972 C 0 0 0 0 0 0 1.1758 3.3156 0.1634 C 0 0 0 0 0 0 -0.0632 3.9205 0.1947 C 0 0 0 0 0 0 -1.2506 3.1728 0.1624 C 0 0 0 0 0 0 -1.1469 1.7615 0.0958 C 0 0 0 0 0 0 -2.4082 0.9052 0.0626 C 0 0 1 0 0 0 -3.2752 1.5672 0.0882 H 0 0 0 0 0 0 -2.5372 0.0698 -1.2065 C 0 0 0 0 0 0 -2.6507 0.7509 -2.5060 C 0 0 0 0 0 0 -2.6800 1.9667 -2.6835 O 0 0 0 0 0 0 -2.7578 -0.0913 -3.6117 N 0 0 0 0 0 0 -2.8253 0.3468 -4.5171 H 0 0 0 0 0 0 -2.7832 -1.4755 -3.5658 C 0 0 0 0 0 0 -2.8759 -2.1563 -4.5786 O 0 0 0 0 0 0 -2.7084 -2.0562 -2.3090 N 0 0 0 0 0 0 -2.7384 -3.0643 -2.2703 H 0 0 0 0 0 0 -2.5977 -1.2903 -1.1689 C 0 0 0 0 0 0 -2.5659 -1.9917 0.0137 O 0 0 0 0 0 0 -2.5780 -1.3270 1.2161 C 0 0 0 0 0 0 -2.5096 0.0211 1.2937 C 0 0 0 0 0 0 -2.5506 0.6998 2.5505 C 0 0 0 0 0 0 -2.6107 1.2094 3.5887 N 0 0 0 0 0 0 -2.6648 -2.1951 2.2893 N 0 0 0 0 0 0 0.0899 5.2672 0.2574 O 0 0 0 0 0 0 1.4756 5.4958 0.2633 C 0 0 0 0 0 0 2.1463 4.2628 0.2055 O 0 0 0 0 0 0 0.2158 0.0672 0.0115 H 0 0 0 0 0 0 2.2899 1.4620 0.0724 H 0 0 0 0 0 0 -2.2075 3.6735 0.1811 H 0 0 0 0 0 0 -2.6991 -3.1971 2.1573 H 0 0 0 0 0 0 -2.6695 -1.8865 3.2544 H 0 0 0 0 0 0 1.7550 6.0221 1.1767 H 0 0 0 0 0 0 1.7491 6.1020 -0.6011 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC00525629 > 7_R_9_21_6_8 > 10.0222 > 6.93016e-05 > 1 > 7_R_9_21_6_8 > 7_R_9_21_6_8 > ZINC00525629-299 $$$$ ZINC00527667 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.5127 0.8595 4.2571 C 0 0 0 0 0 0 -3.7870 2.1058 3.6612 C 0 0 0 0 0 0 -3.5079 2.3110 2.2961 C 0 0 0 0 0 0 -2.9561 1.2691 1.5219 C 0 0 0 0 0 0 -2.6770 0.0238 2.1228 C 0 0 0 0 0 0 -2.9567 -0.1810 3.4878 C 0 0 0 0 0 0 -2.6336 1.4957 0.0543 C 0 0 0 0 0 0 -1.2605 1.9612 -0.1491 N 0 0 0 0 0 0 -0.2074 1.1473 -0.2682 C 0 0 0 0 0 0 -0.2412 -0.0785 -0.3622 O 0 0 0 0 0 0 1.0994 1.9290 -0.2715 C 0 0 0 0 0 0 0.6413 3.3855 -0.1023 C 0 0 2 0 0 0 0.9973 3.7748 0.8531 H 0 0 0 0 0 0 -0.8783 3.2336 -0.0068 C 0 0 0 0 0 0 -1.6172 4.2018 0.1806 O 0 0 0 0 0 0 1.1251 4.2590 -1.1751 N 0 0 0 0 0 0 1.1046 5.6481 -1.1887 C 0 0 0 0 0 0 2.0097 6.3582 -1.9116 C 0 0 0 0 0 0 1.9955 7.8215 -1.9096 C 0 0 0 0 0 0 2.7781 8.5419 -2.5244 O 0 0 0 0 0 0 0.9930 8.3936 -1.1306 N 0 0 0 0 0 0 0.9417 9.3997 -1.1035 H 0 0 0 0 0 0 0.0507 7.6860 -0.4002 C 0 0 0 0 0 0 -0.8180 8.2532 0.2501 O 0 0 0 0 0 0 0.1370 6.2986 -0.4502 N 0 0 0 0 0 0 -0.6164 5.7911 0.0144 H 0 0 0 0 0 0 -3.7277 0.7023 5.3042 H 0 0 0 0 0 0 -4.2107 2.9059 4.2509 H 0 0 0 0 0 0 -3.7140 3.2726 1.8464 H 0 0 0 0 0 0 -2.2445 -0.7765 1.5383 H 0 0 0 0 0 0 -2.7437 -1.1367 3.9444 H 0 0 0 0 0 0 -3.3373 2.2184 -0.3632 H 0 0 0 0 0 0 -2.8045 0.5701 -0.4988 H 0 0 0 0 0 0 1.7295 1.6007 0.5556 H 0 0 0 0 0 0 1.6282 1.7466 -1.2069 H 0 0 0 0 0 0 1.7294 3.8148 -1.8527 H 0 0 0 0 0 0 2.7685 5.8573 -2.4950 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 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 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC00527667 > 12_R_16_14_11_13 > -32.0393 > 0.000107778 > 1 > 12_R_16_14_11_13 > 12_R_16_14_11_13 > ZINC00527667-300 $$$$ ZINC00528389 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -10.2663 -8.0426 -0.9863 C 0 0 0 0 0 0 -9.6985 -7.4021 0.2755 C 0 0 0 0 0 0 -10.2367 -7.6440 1.3548 O 0 0 0 0 0 0 -8.5123 -6.5096 0.1307 C 0 0 0 0 0 0 -7.9710 -5.8894 1.2784 C 0 0 0 0 0 0 -6.8522 -5.0402 1.1768 C 0 0 0 0 0 0 -6.2536 -4.7881 -0.0748 C 0 0 0 0 0 0 -6.7861 -5.4157 -1.2260 C 0 0 0 0 0 0 -7.9055 -6.2649 -1.1235 C 0 0 0 0 0 0 -5.1209 -3.9295 -0.0904 N 0 0 0 0 0 0 -4.5071 -3.3203 -1.1202 C 0 0 0 0 0 0 -4.8552 -3.4140 -2.2944 O 0 0 0 0 0 0 -3.2972 -2.4509 -0.7764 C 0 0 0 0 0 0 -3.0320 -2.1673 1.0101 S 0 0 0 0 0 0 -1.6006 -1.1503 0.9100 C 0 0 0 0 0 0 -1.0311 -0.6278 1.9961 N 0 0 0 0 0 0 -1.3316 -0.7432 2.9522 H 0 0 0 0 0 0 0.0451 0.1053 1.6343 N 0 0 0 0 0 0 0.0364 -0.0454 0.3180 C 0 0 0 0 0 0 -0.9607 -0.8080 -0.2031 N 0 0 0 0 0 0 0.9871 0.5422 -0.5034 N 0 0 0 0 0 0 -9.5187 -8.6793 -1.4580 H 0 0 0 0 0 0 -11.1325 -8.6555 -0.7377 H 0 0 0 0 0 0 -10.5801 -7.2751 -1.6931 H 0 0 0 0 0 0 -8.4164 -6.0641 2.2484 H 0 0 0 0 0 0 -6.4632 -4.5805 2.0737 H 0 0 0 0 0 0 -6.3502 -5.2676 -2.2025 H 0 0 0 0 0 0 -8.2814 -6.7213 -2.0270 H 0 0 0 0 0 0 -4.7282 -3.6908 0.8084 H 0 0 0 0 0 0 -3.4156 -1.4887 -1.2761 H 0 0 0 0 0 0 -2.4099 -2.9216 -1.2012 H 0 0 0 0 0 0 1.5953 1.2388 -0.1038 H 0 0 0 0 0 0 0.8246 0.5445 -1.4974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00528389 > -49.5732 > 4.65183e-05 > 1 > ZINC00528389-301 $$$$ ZINC00528658 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.7925 -3.3536 -3.0985 C 0 0 0 0 0 0 2.0653 -2.8542 -2.0017 C 0 0 0 0 0 0 2.7124 -2.0732 -1.0219 C 0 0 0 0 0 0 4.0888 -1.7910 -1.1506 C 0 0 0 0 0 0 4.8228 -2.2729 -2.2564 C 0 0 0 0 0 0 4.1664 -3.0691 -3.2246 C 0 0 0 0 0 0 6.2907 -1.9716 -2.3614 C 0 0 0 0 0 0 6.9871 -1.8222 -1.3580 O 0 0 0 0 0 0 6.7648 -1.8103 -3.6041 N 0 0 0 0 0 0 8.1087 -1.5082 -3.8208 N 0 0 0 0 0 0 1.9343 -1.5315 0.1664 C 0 0 0 0 0 0 1.5940 -0.1269 0.0073 N 0 0 0 0 0 0 1.4500 0.6101 -1.1604 C 0 0 0 0 0 0 1.0955 1.8636 -0.7652 C 0 0 0 0 0 0 1.0313 1.8025 0.6471 C 0 0 0 0 0 0 1.3219 0.6087 1.1182 N 0 0 0 0 0 0 0.7108 2.8258 1.4363 N 0 0 0 0 0 0 0.7859 3.2302 -1.7742 Cl 0 0 0 0 0 0 2.2967 -3.9643 -3.8397 H 0 0 0 0 0 0 1.0122 -3.0806 -1.9122 H 0 0 0 0 0 0 4.5893 -1.1974 -0.3966 H 0 0 0 0 0 0 4.7104 -3.4821 -4.0618 H 0 0 0 0 0 0 6.1485 -1.8991 -4.3979 H 0 0 0 0 0 0 8.2267 -0.4967 -3.7999 H 0 0 0 0 0 0 8.6389 -1.8802 -3.0315 H 0 0 0 0 0 0 2.5291 -1.6526 1.0734 H 0 0 0 0 0 0 1.0133 -2.0971 0.3117 H 0 0 0 0 0 0 1.6123 0.1911 -2.1419 H 0 0 0 0 0 0 0.5628 3.7467 1.0520 H 0 0 0 0 0 0 0.7577 2.7295 2.4382 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00528658 > -4.159 > 0.000120688 > 1 > ZINC00528658-302 $$$$ ZINC00530323 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.3892 0.2280 -0.2946 C 0 0 0 0 0 0 -1.1012 -0.5663 -0.1209 C 0 0 0 0 0 0 0.1485 -0.0349 0.0200 C 0 0 0 0 0 0 1.3352 -0.9076 0.1829 C 0 0 0 0 0 0 2.5166 -0.5959 0.3218 O 0 0 0 0 0 0 1.0319 -2.2693 0.1741 N 0 0 0 0 0 0 1.8076 -2.9039 0.2819 H 0 0 0 0 0 0 -0.2317 -2.8209 0.0317 C 0 0 0 0 0 0 -0.4143 -4.0309 0.0345 O 0 0 0 0 0 0 -1.2912 -1.9351 -0.1154 N 0 0 0 0 0 0 -2.2015 -2.3608 -0.2173 H 0 0 0 0 0 0 0.4037 1.4130 0.0198 C 0 0 0 0 0 0 1.5161 2.0498 0.1391 N 0 0 0 0 0 0 1.4674 3.4041 0.1071 N 0 0 0 0 0 0 2.5490 4.1957 0.1983 C 0 0 0 0 0 0 3.7033 3.7761 0.2451 O 0 0 0 0 0 0 2.2847 5.6706 0.1484 C 0 0 0 0 0 0 3.2062 6.5366 -0.4718 C 0 0 0 0 0 0 2.9384 7.9184 -0.4860 C 0 0 0 0 0 0 1.7667 8.3833 0.1339 C 0 0 0 0 0 0 0.8869 7.5670 0.7460 N 0 0 0 0 0 0 1.1560 6.2463 0.7651 C 0 0 0 0 0 0 -2.3411 0.8433 -1.1940 H 0 0 0 0 0 0 -3.2614 -0.4204 -0.3876 H 0 0 0 0 0 0 -2.5556 0.8800 0.5638 H 0 0 0 0 0 0 -0.5152 1.9854 -0.1027 H 0 0 0 0 0 0 0.5534 3.8125 0.0006 H 0 0 0 0 0 0 4.1027 6.1494 -0.9355 H 0 0 0 0 0 0 3.6213 8.6092 -0.9582 H 0 0 0 0 0 0 1.5305 9.4372 0.1405 H 0 0 0 0 0 0 0.4316 5.6329 1.2811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 31 1 0 0 0 M END > ZINC00530323 > -30.6682 > 0.000148393 > 1 > ZINC00530323-303 $$$$ ZINC00534849 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 5.3243 3.9784 -0.9928 C 0 0 0 0 0 0 3.9257 3.8824 -1.1951 O 0 0 0 0 0 0 3.1943 4.8011 -0.3978 C 0 0 0 0 0 0 1.7099 4.6677 -0.6188 C 0 0 0 0 0 0 0.8793 3.5107 -0.4714 C 0 0 0 0 0 0 -0.3459 3.9909 -0.7937 C 0 0 0 0 0 0 -0.2700 5.3198 -1.0968 N 0 0 0 0 0 0 -1.0348 5.9213 -1.3704 H 0 0 0 0 0 0 1.0080 5.7465 -0.9833 N 0 0 0 0 0 0 -1.4713 3.2358 -0.7577 O 0 0 0 0 0 0 -1.4050 1.9991 -0.1485 C 0 0 0 0 0 0 -0.2222 1.4401 0.2255 C 0 0 0 0 0 0 1.1313 2.0720 -0.0989 C 0 0 2 0 0 0 2.1877 1.9123 0.9769 C 0 0 0 0 0 0 2.1612 2.3739 2.3056 C 0 0 0 0 0 0 3.2838 2.1095 3.1214 C 0 0 0 0 0 0 4.3974 1.3989 2.6101 C 0 0 0 0 0 0 4.4118 0.9407 1.2729 C 0 0 0 0 0 0 3.2845 1.2181 0.4826 C 0 0 0 0 0 0 3.0526 0.8951 -0.8537 N 0 0 0 0 0 0 1.8584 1.3476 -1.2515 C 0 0 0 0 0 0 1.3725 1.1678 -2.3651 O 0 0 0 0 0 0 3.2974 2.5444 4.4021 F 0 0 0 0 0 0 -0.1670 0.1718 0.8766 C 0 0 0 0 0 0 -0.1500 -0.8590 1.4052 N 0 0 0 0 0 0 -2.6604 1.4481 0.0450 N 0 0 0 0 0 0 5.6951 4.9711 -1.2516 H 0 0 0 0 0 0 5.5888 3.7631 0.0435 H 0 0 0 0 0 0 5.8350 3.2534 -1.6264 H 0 0 0 0 0 0 3.5203 5.8169 -0.6287 H 0 0 0 0 0 0 3.4208 4.6334 0.6559 H 0 0 0 0 0 0 1.3140 2.9208 2.6927 H 0 0 0 0 0 0 5.2430 1.2080 3.2541 H 0 0 0 0 0 0 5.2605 0.4004 0.8794 H 0 0 0 0 0 0 3.7038 0.4032 -1.4440 H 0 0 0 0 0 0 -2.8013 0.5032 0.3801 H 0 0 0 0 0 0 -3.4810 1.8887 -0.3487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 24 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 32 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 24 25 3 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC00534849 > 13_R_21_5_12_14 > 35.4847 > 5.41776e-05 > 1 > 13_R_21_5_12_14 > 13_R_21_5_12_14 > ZINC00534849-304 $$$$ ZINC00534890 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -7.0649 9.0591 0.6806 C 0 0 0 0 0 0 -7.0743 9.1198 -0.7320 C 0 0 0 0 0 0 -6.2492 8.2563 -1.4828 C 0 0 0 0 0 0 -5.4318 7.3496 -0.7889 C 0 0 0 0 0 0 -5.4011 7.2659 0.6219 C 0 0 0 0 0 0 -6.2329 8.1371 1.3567 C 0 0 0 0 0 0 -4.5075 6.2876 1.0074 N 0 0 0 0 0 0 -4.0457 5.8323 -0.1646 C 0 0 0 0 0 0 -4.5494 6.4155 -1.2936 O 0 0 0 0 0 0 -2.8602 4.5606 -0.4189 S 0 0 0 0 0 0 -2.5006 4.1776 1.3299 C 0 0 0 0 0 0 -1.4637 3.0753 1.5386 C 0 0 0 0 0 0 -1.0125 2.8849 2.6637 O 0 0 0 0 0 0 -1.1000 2.3823 0.4521 N 0 0 0 0 0 0 -0.1943 1.3052 0.3574 C 0 0 0 0 0 0 0.2240 0.8059 -0.8986 C 0 0 0 0 0 0 1.0159 -0.2188 -0.7396 N 0 0 0 0 0 0 1.1165 -0.3694 0.6561 O 0 0 0 0 0 0 0.3439 0.6005 1.3212 N 0 0 0 0 0 0 -0.1351 1.3050 -2.1570 N 0 0 0 0 0 0 -7.7007 9.7248 1.2496 H 0 0 0 0 0 0 -7.7161 9.8303 -1.2370 H 0 0 0 0 0 0 -6.2398 8.2848 -2.5621 H 0 0 0 0 0 0 -6.2249 8.0899 2.4353 H 0 0 0 0 0 0 -3.4222 3.8791 1.8308 H 0 0 0 0 0 0 -2.1469 5.0812 1.8281 H 0 0 0 0 0 0 -1.5302 2.6643 -0.4145 H 0 0 0 0 0 0 -0.4125 2.2686 -2.2500 H 0 0 0 0 0 0 0.3677 0.9240 -2.9450 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00534890 > -43.3603 > 0.000108124 > 1 > ZINC00534890-305 $$$$ ZINC00537326 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.8798 1.2660 -0.7566 C 0 0 0 0 0 0 0.7818 -0.0989 -0.3932 O 0 0 0 0 0 0 0.4718 -0.9402 -1.4945 C 0 0 0 0 0 0 0.4950 -2.3894 -1.0910 C 0 0 0 0 0 0 1.4797 -3.0587 -0.3017 C 0 0 0 0 0 0 0.9995 -4.3228 -0.2466 C 0 0 0 0 0 0 -0.1624 -4.4176 -0.9594 N 0 0 0 0 0 0 -0.7282 -5.2458 -1.0833 H 0 0 0 0 0 0 -0.4785 -3.2144 -1.4926 N 0 0 0 0 0 0 1.6184 -5.3207 0.4286 O 0 0 0 0 0 0 2.8131 -5.0415 1.0621 C 0 0 0 0 0 0 3.3778 -3.8016 1.0546 C 0 0 0 0 0 0 2.7380 -2.5874 0.3764 C 0 0 1 0 0 0 2.4585 -1.8989 1.1740 H 0 0 0 0 0 0 3.6949 -1.8681 -0.5777 C 0 0 0 0 0 0 3.8454 -2.3232 -1.9079 C 0 0 0 0 0 0 4.7214 -1.6695 -2.7934 C 0 0 0 0 0 0 5.4669 -0.5607 -2.3547 C 0 0 0 0 0 0 5.3400 -0.1090 -1.0279 C 0 0 0 0 0 0 4.4603 -0.7600 -0.1399 C 0 0 0 0 0 0 4.3703 -0.3235 1.1488 O 0 0 0 0 0 0 4.8810 -2.2279 -4.4166 Cl 0 0 0 0 0 0 4.6208 -3.5575 1.7181 C 0 0 0 0 0 0 5.6336 -3.4274 2.2688 N 0 0 0 0 0 0 3.3437 -6.1642 1.6747 N 0 0 0 0 0 0 1.6790 1.4240 -1.4821 H 0 0 0 0 0 0 -0.0569 1.6319 -1.1792 H 0 0 0 0 0 0 1.1071 1.8631 0.1265 H 0 0 0 0 0 0 -0.5082 -0.6701 -1.8915 H 0 0 0 0 0 0 1.1938 -0.7797 -2.2964 H 0 0 0 0 0 0 3.2843 -3.1763 -2.2606 H 0 0 0 0 0 0 6.1407 -0.0625 -3.0358 H 0 0 0 0 0 0 5.9267 0.7370 -0.7020 H 0 0 0 0 0 0 5.0064 0.3359 1.3815 H 0 0 0 0 0 0 2.8655 -7.0541 1.6443 H 0 0 0 0 0 0 4.2144 -6.1545 2.1917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 23 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 31 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 23 24 3 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC00537326 > 13_R_5_12_15_14 > 42.0567 > 7.00174e-05 > 1 > 13_R_5_12_15_14 > 13_R_5_12_15_14 > ZINC00537326-306 $$$$ ZINC00538999 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -0.3639 0.9452 3.5025 C 0 0 0 0 0 0 0.4991 2.1701 3.1802 C 0 0 0 0 0 0 1.7598 1.7841 2.4570 C 0 0 0 0 0 0 2.0392 1.7741 1.0524 C 0 0 0 0 0 0 3.3058 1.2923 1.0164 C 0 0 0 0 0 0 3.7564 1.0485 2.2816 N 0 0 0 0 0 0 4.6622 0.6831 2.5408 H 0 0 0 0 0 0 2.7953 1.3532 3.1808 N 0 0 0 0 0 0 3.9999 1.1032 -0.1324 O 0 0 0 0 0 0 3.4478 1.5518 -1.3142 C 0 0 0 0 0 0 2.1912 2.0685 -1.3792 C 0 0 0 0 0 0 1.2424 2.1141 -0.1820 C 0 0 2 0 0 0 0.4692 3.4107 -0.0464 C 0 0 0 0 0 0 0.9705 4.7136 0.1266 C 0 0 0 0 0 0 0.0417 5.7729 0.2319 C 0 0 0 0 0 0 -1.3508 5.5216 0.1647 C 0 0 0 0 0 0 -1.8422 4.2072 -0.0061 C 0 0 0 0 0 0 -0.8979 3.1725 -0.1073 C 0 0 0 0 0 0 -1.1128 1.8043 -0.2655 N 0 0 0 0 0 0 0.0496 1.1444 -0.3196 C 0 0 0 0 0 0 0.1628 -0.0662 -0.4869 O 0 0 0 0 0 0 0.4865 7.0389 0.4010 F 0 0 0 0 0 0 1.6391 2.5348 -2.6097 C 0 0 0 0 0 0 1.2118 2.9088 -3.6195 N 0 0 0 0 0 0 4.3288 1.4294 -2.3753 N 0 0 0 0 0 0 -0.6532 0.4160 2.5944 H 0 0 0 0 0 0 0.1821 0.2437 4.1344 H 0 0 0 0 0 0 -1.2728 1.2337 4.0297 H 0 0 0 0 0 0 0.7512 2.6852 4.1079 H 0 0 0 0 0 0 -0.0781 2.8844 2.5966 H 0 0 0 0 0 0 2.0324 4.9033 0.1835 H 0 0 0 0 0 0 -2.0408 6.3485 0.2467 H 0 0 0 0 0 0 -2.9040 4.0139 -0.0552 H 0 0 0 0 0 0 -2.0213 1.3756 -0.3486 H 0 0 0 0 0 0 4.0726 1.6280 -3.3345 H 0 0 0 0 0 0 5.2207 0.9679 -2.2562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 23 24 3 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC00538999 > 12_R_20_4_11_13 > 22.4914 > 0.000150844 > 1 > 12_R_20_4_11_13 > 12_R_20_4_11_13 > ZINC00538999-307 $$$$ ZINC00539000 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.1564 0.1292 3.7038 C 0 0 0 0 0 0 3.5604 0.4002 3.1516 C 0 0 0 0 0 0 4.1327 -0.8064 2.4600 C 0 0 0 0 0 0 4.2178 -1.1017 1.0612 C 0 0 0 0 0 0 4.8393 -2.3065 1.0607 C 0 0 0 0 0 0 5.0852 -2.7133 2.3403 N 0 0 0 0 0 0 5.5334 -3.5730 2.6256 H 0 0 0 0 0 0 4.6408 -1.7838 3.2140 N 0 0 0 0 0 0 5.1379 -2.9915 -0.0700 O 0 0 0 0 0 0 4.6596 -2.5136 -1.2725 C 0 0 0 0 0 0 4.0035 -1.3265 -1.3733 C 0 0 0 0 0 0 3.8174 -0.3704 -0.1956 C 0 0 1 0 0 0 2.4350 0.2440 -0.1023 C 0 0 0 0 0 0 1.1967 -0.4077 0.0413 C 0 0 0 0 0 0 0.0320 0.3888 0.1080 C 0 0 0 0 0 0 0.1172 1.8006 0.0288 C 0 0 0 0 0 0 1.3676 2.4436 -0.1171 C 0 0 0 0 0 0 2.5099 1.6287 -0.1791 C 0 0 0 0 0 0 3.8464 2.0033 -0.3131 N 0 0 0 0 0 0 4.6411 0.9273 -0.3347 C 0 0 0 0 0 0 5.8597 0.9564 -0.4779 O 0 0 0 0 0 0 -1.1760 -0.2024 0.2520 F 0 0 0 0 0 0 3.5094 -0.8512 -2.6249 C 0 0 0 0 0 0 3.1153 -0.4857 -3.6511 N 0 0 0 0 0 0 4.9107 -3.3911 -2.3138 N 0 0 0 0 0 0 1.7567 1.0100 4.2055 H 0 0 0 0 0 0 1.4652 -0.1470 2.9084 H 0 0 0 0 0 0 2.1756 -0.6878 4.4259 H 0 0 0 0 0 0 4.2168 0.6979 3.9702 H 0 0 0 0 0 0 3.5303 1.2519 2.4748 H 0 0 0 0 0 0 1.1338 -1.4840 0.1082 H 0 0 0 0 0 0 -0.7878 2.3877 0.0810 H 0 0 0 0 0 0 1.4339 3.5202 -0.1781 H 0 0 0 0 0 0 4.1651 2.9551 -0.4063 H 0 0 0 0 0 0 5.4680 -4.2220 -2.1669 H 0 0 0 0 0 0 4.7083 -3.1750 -3.2820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 23 24 3 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC00539000 > 12_S_20_4_11_13 > 22.4128 > 0.00012365 > 1 > 12_S_20_4_11_13 > 12_S_20_4_11_13 > ZINC00539000-308 $$$$ ZINC00540170 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.5805 0.2965 -1.7535 C 0 0 0 0 0 0 -0.3706 0.8085 -0.8376 O 0 0 0 0 0 0 0.2081 1.1619 0.4096 C 0 0 0 0 0 0 -0.8317 1.6608 1.3789 C 0 0 0 0 0 0 -1.9826 0.9781 1.8867 C 0 0 0 0 0 0 -2.5333 1.9064 2.7048 C 0 0 0 0 0 0 -1.7793 3.0445 2.7056 N 0 0 0 0 0 0 -1.9643 3.8906 3.2265 H 0 0 0 0 0 0 -0.7145 2.8937 1.8856 N 0 0 0 0 0 0 -3.6503 1.6782 3.4388 O 0 0 0 0 0 0 -4.1142 0.3814 3.5305 C 0 0 0 0 0 0 -3.6118 -0.6232 2.7620 C 0 0 0 0 0 0 -2.5821 -0.3855 1.6579 C 0 0 2 0 0 0 -1.5370 -1.4742 1.5106 C 0 0 0 0 0 0 -0.6012 -1.9233 2.4599 C 0 0 0 0 0 0 0.2863 -2.9550 2.0774 C 0 0 0 0 0 0 0.2287 -3.5138 0.7761 C 0 0 0 0 0 0 -0.7169 -3.0515 -0.1672 C 0 0 0 0 0 0 -1.5872 -2.0263 0.2372 C 0 0 0 0 0 0 -2.5929 -1.3942 -0.4933 N 0 0 0 0 0 0 -3.1991 -0.4586 0.2454 C 0 0 0 0 0 0 -4.1564 0.2181 -0.1218 O 0 0 0 0 0 0 -4.0834 -1.9644 2.8843 C 0 0 0 0 0 0 -4.4926 -3.0412 3.0109 N 0 0 0 0 0 0 -5.0994 0.2501 4.4946 N 0 0 0 0 0 0 1.0511 -0.6092 -1.3682 H 0 0 0 0 0 0 0.0848 0.0436 -2.6906 H 0 0 0 0 0 0 1.3568 1.0312 -1.9710 H 0 0 0 0 0 0 0.7173 0.2972 0.8369 H 0 0 0 0 0 0 0.9720 1.9246 0.2486 H 0 0 0 0 0 0 -0.5591 -1.4893 3.4487 H 0 0 0 0 0 0 1.0157 -3.3223 2.7855 H 0 0 0 0 0 0 0.9136 -4.3034 0.5028 H 0 0 0 0 0 0 -0.7646 -3.4743 -1.1602 H 0 0 0 0 0 0 -2.8231 -1.6082 -1.4497 H 0 0 0 0 0 0 -5.4863 1.0678 4.9462 H 0 0 0 0 0 0 -5.6341 -0.6005 4.6190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 23 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 23 24 3 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00540170 > 13_R_21_5_12_14 > 40.862 > 0.000118222 > 1 > 13_R_21_5_12_14 > 13_R_21_5_12_14 > ZINC00540170-309 $$$$ ZINC00540171 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.7762 0.5978 -3.7868 C 0 0 0 0 0 0 1.7033 -0.1274 -3.2150 O 0 0 0 0 0 0 0.4843 0.5988 -3.2143 C 0 0 0 0 0 0 -0.6078 -0.1734 -2.5229 C 0 0 0 0 0 0 -0.7859 -0.4094 -1.1222 C 0 0 0 0 0 0 -1.9239 -1.1438 -1.0964 C 0 0 0 0 0 0 -2.3881 -1.3448 -2.3645 N 0 0 0 0 0 0 -3.2153 -1.8612 -2.6300 H 0 0 0 0 0 0 -1.5712 -0.7416 -3.2568 N 0 0 0 0 0 0 -2.4831 -1.6089 0.0474 O 0 0 0 0 0 0 -1.7785 -1.4675 1.2254 C 0 0 0 0 0 0 -0.6154 -0.7651 1.2969 C 0 0 0 0 0 0 -0.0349 0.0117 0.1156 C 0 0 1 0 0 0 1.4705 -0.0970 -0.0277 C 0 0 0 0 0 0 2.2494 -1.2523 -0.2204 C 0 0 0 0 0 0 3.6506 -1.0972 -0.3233 C 0 0 0 0 0 0 4.2456 0.1860 -0.2322 C 0 0 0 0 0 0 3.4504 1.3382 -0.0396 C 0 0 0 0 0 0 2.0610 1.1571 0.0569 C 0 0 0 0 0 0 1.0657 2.1158 0.2419 N 0 0 0 0 0 0 -0.1411 1.5415 0.2886 C 0 0 0 0 0 0 -1.1974 2.1418 0.4662 O 0 0 0 0 0 0 0.1048 -0.6397 2.5226 C 0 0 0 0 0 0 0.6578 -0.5497 3.5370 N 0 0 0 0 0 0 -2.3860 -2.1366 2.2746 N 0 0 0 0 0 0 3.6809 -0.0096 -3.7603 H 0 0 0 0 0 0 2.5715 0.8539 -4.8272 H 0 0 0 0 0 0 2.9733 1.5149 -3.2300 H 0 0 0 0 0 0 0.1970 0.8249 -4.2426 H 0 0 0 0 0 0 0.6259 1.5571 -2.7135 H 0 0 0 0 0 0 1.7891 -2.2265 -0.3009 H 0 0 0 0 0 0 4.2732 -1.9669 -0.4772 H 0 0 0 0 0 0 5.3186 0.2834 -0.3123 H 0 0 0 0 0 0 3.9004 2.3177 0.0304 H 0 0 0 0 0 0 1.2402 3.1019 0.3511 H 0 0 0 0 0 0 -2.0563 -2.0823 3.2303 H 0 0 0 0 0 0 -3.2866 -2.5800 2.1541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 23 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 23 24 3 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00540171 > 13_S_21_5_12_14 > 41.6314 > 0.000129374 > 1 > 13_S_21_5_12_14 > 13_S_21_5_12_14 > ZINC00540171-310 $$$$ ZINC00541620 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.0946 6.1810 4.0359 C 0 0 0 0 0 0 -1.2833 5.9683 3.3962 C 0 0 0 0 0 0 -1.6044 4.4861 3.1545 C 0 0 0 0 0 0 -2.9298 4.3083 2.4649 C 0 0 0 0 0 0 -3.2159 4.1644 1.0691 C 0 0 0 0 0 0 -4.5688 4.0861 1.0601 C 0 0 0 0 0 0 -5.0561 4.1632 2.3330 N 0 0 0 0 0 0 -6.0274 4.1358 2.6106 H 0 0 0 0 0 0 -4.0380 4.3033 3.2102 N 0 0 0 0 0 0 -5.2991 3.9376 -0.0722 O 0 0 0 0 0 0 -4.6316 3.6932 -1.2547 C 0 0 0 0 0 0 -3.2747 3.7318 -1.3444 C 0 0 0 0 0 0 -2.3733 4.1451 -0.1817 C 0 0 2 0 0 0 -1.1145 3.3133 -0.0347 C 0 0 0 0 0 0 -1.0025 1.9296 0.1912 C 0 0 0 0 0 0 0.2951 1.3798 0.3007 C 0 0 0 0 0 0 1.4425 2.2041 0.1866 C 0 0 0 0 0 0 1.3142 3.5937 -0.0372 C 0 0 0 0 0 0 0.0146 4.1151 -0.1425 C 0 0 0 0 0 0 -0.3837 5.4351 -0.3485 N 0 0 0 0 0 0 -1.7174 5.5265 -0.3880 C 0 0 0 0 0 0 -2.3447 6.5627 -0.5893 O 0 0 0 0 0 0 -2.6010 3.4636 -2.5735 C 0 0 0 0 0 0 -2.0863 3.2455 -3.5886 N 0 0 0 0 0 0 -5.5031 3.3897 -2.2871 N 0 0 0 0 0 0 0.1602 5.6838 5.0042 H 0 0 0 0 0 0 0.8896 5.7882 3.4013 H 0 0 0 0 0 0 0.2891 7.2421 4.1944 H 0 0 0 0 0 0 -1.3275 6.5105 2.4512 H 0 0 0 0 0 0 -2.0550 6.4044 4.0323 H 0 0 0 0 0 0 -1.6149 3.9578 4.1087 H 0 0 0 0 0 0 -0.8086 4.0227 2.5746 H 0 0 0 0 0 0 -1.8815 1.3076 0.2839 H 0 0 0 0 0 0 0.4133 0.3195 0.4739 H 0 0 0 0 0 0 2.4261 1.7652 0.2721 H 0 0 0 0 0 0 2.1866 4.2252 -0.1227 H 0 0 0 0 0 0 0.2509 6.2081 -0.4701 H 0 0 0 0 0 0 -5.2024 3.2755 -3.2471 H 0 0 0 0 0 0 -6.5030 3.4640 -2.1566 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 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 23 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00541620 > 13_R_21_5_12_14 > 32.1043 > 0.00010333 > 1 > 13_R_21_5_12_14 > 13_R_21_5_12_14 > ZINC00541620-311 $$$$ ZINC00541621 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -4.3195 1.8187 2.1684 C 0 0 0 0 0 0 -2.8839 2.2072 1.7933 C 0 0 0 0 0 0 -2.5686 1.9621 0.3103 C 0 0 0 0 0 0 -1.1280 2.2514 -0.0134 C 0 0 0 0 0 0 -0.0303 1.3435 -0.1598 C 0 0 0 0 0 0 0.9939 2.1782 -0.4612 C 0 0 0 0 0 0 0.5616 3.4731 -0.4730 N 0 0 0 0 0 0 1.1184 4.2940 -0.6656 H 0 0 0 0 0 0 -0.7584 3.5228 -0.1881 N 0 0 0 0 0 0 2.2604 1.7521 -0.6881 O 0 0 0 0 0 0 2.5584 0.4261 -0.4507 C 0 0 0 0 0 0 1.6044 -0.4856 -0.1201 C 0 0 0 0 0 0 0.1129 -0.1558 -0.0763 C 0 0 1 0 0 0 -0.6266 -0.7522 1.1051 C 0 0 0 0 0 0 -0.3880 -0.5524 2.4768 C 0 0 0 0 0 0 -1.2258 -1.2204 3.3987 C 0 0 0 0 0 0 -2.2699 -2.0657 2.9467 C 0 0 0 0 0 0 -2.4951 -2.2599 1.5651 C 0 0 0 0 0 0 -1.6496 -1.5846 0.6701 C 0 0 0 0 0 0 -1.6603 -1.5999 -0.7244 N 0 0 0 0 0 0 -0.6884 -0.8222 -1.2143 C 0 0 0 0 0 0 -0.4390 -0.6766 -2.4076 O 0 0 0 0 0 0 1.9339 -1.8512 0.1313 C 0 0 0 0 0 0 2.2355 -2.9532 0.3249 N 0 0 0 0 0 0 3.9147 0.1724 -0.5673 N 0 0 0 0 0 0 -5.0469 2.3892 1.5900 H 0 0 0 0 0 0 -4.5002 0.7586 1.9873 H 0 0 0 0 0 0 -4.5100 2.0115 3.2244 H 0 0 0 0 0 0 -2.1897 1.6385 2.4115 H 0 0 0 0 0 0 -2.7117 3.2582 2.0296 H 0 0 0 0 0 0 -3.2150 2.5872 -0.3069 H 0 0 0 0 0 0 -2.8146 0.9355 0.0456 H 0 0 0 0 0 0 0.4049 0.0996 2.8147 H 0 0 0 0 0 0 -1.0692 -1.0838 4.4593 H 0 0 0 0 0 0 -2.8995 -2.5683 3.6667 H 0 0 0 0 0 0 -3.2890 -2.9049 1.2174 H 0 0 0 0 0 0 -2.2981 -2.1453 -1.2821 H 0 0 0 0 0 0 4.3075 -0.7596 -0.5216 H 0 0 0 0 0 0 4.5471 0.8889 -0.8976 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 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 23 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00541621 > 13_S_21_5_12_14 > 32.0142 > 0.000121005 > 1 > 13_S_21_5_12_14 > 13_S_21_5_12_14 > ZINC00541621-312 $$$$ ZINC00542611 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.7182 3.6636 0.8345 C 0 0 0 0 0 0 1.8224 3.1465 -0.3001 C 0 0 0 0 0 0 2.5433 3.1306 -1.6552 C 0 0 0 0 0 0 1.2483 1.7894 0.0303 C 0 0 0 0 0 0 -0.1207 1.3939 0.1740 C 0 0 0 0 0 0 -0.0091 0.0810 0.4926 C 0 0 0 0 0 0 1.3033 -0.2920 0.5157 N 0 0 0 0 0 0 1.6669 -1.2120 0.7217 H 0 0 0 0 0 0 2.0886 0.7665 0.2219 N 0 0 0 0 0 0 -1.0747 -0.7239 0.7239 O 0 0 0 0 0 0 -2.3369 -0.2300 0.4685 C 0 0 0 0 0 0 -2.5524 1.0668 0.1195 C 0 0 0 0 0 0 -1.4418 2.1157 0.0741 C 0 0 2 0 0 0 -1.5171 3.0497 -1.1177 C 0 0 0 0 0 0 -1.4442 2.7290 -2.4851 C 0 0 0 0 0 0 -1.5361 3.7864 -3.4186 C 0 0 0 0 0 0 -1.6962 5.1253 -2.9821 C 0 0 0 0 0 0 -1.7641 5.4327 -1.6043 C 0 0 0 0 0 0 -1.6698 4.3647 -0.6974 C 0 0 0 0 0 0 -1.6864 4.3964 0.6968 N 0 0 0 0 0 0 -1.5585 3.1639 1.2006 C 0 0 0 0 0 0 -1.5632 2.8899 2.3974 O 0 0 0 0 0 0 -3.8653 1.5568 -0.1509 C 0 0 0 0 0 0 -4.9449 1.9233 -0.3582 N 0 0 0 0 0 0 -3.3091 -1.2087 0.5883 N 0 0 0 0 0 0 2.1653 3.7118 1.7732 H 0 0 0 0 0 0 3.5752 3.0072 0.9902 H 0 0 0 0 0 0 3.0966 4.6622 0.6176 H 0 0 0 0 0 0 1.0081 3.8609 -0.3924 H 0 0 0 0 0 0 1.8659 2.8170 -2.4499 H 0 0 0 0 0 0 2.9243 4.1185 -1.9128 H 0 0 0 0 0 0 3.3856 2.4379 -1.6449 H 0 0 0 0 0 0 -1.3157 1.7065 -2.8109 H 0 0 0 0 0 0 -1.4834 3.5712 -4.4766 H 0 0 0 0 0 0 -1.7656 5.9200 -3.7109 H 0 0 0 0 0 0 -1.8818 6.4528 -1.2681 H 0 0 0 0 0 0 -1.7924 5.2350 1.2452 H 0 0 0 0 0 0 -3.0740 -2.1302 0.9318 H 0 0 0 0 0 0 -4.3005 -1.0119 0.5296 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 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 23 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00542611 > 13_R_21_5_12_14 > 24.5144 > 0.000123106 > 1 > 13_R_21_5_12_14 > 13_R_21_5_12_14 > ZINC00542611-313 $$$$ ZINC00542612 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.9429 1.6023 -0.8059 C 0 0 0 0 0 0 0.0279 1.2138 0.3184 C 0 0 0 0 0 0 -0.3793 1.8054 1.6749 C 0 0 0 0 0 0 1.4496 1.5810 -0.0342 C 0 0 0 0 0 0 2.5942 0.7338 -0.1876 C 0 0 0 0 0 0 3.5639 1.6186 -0.5258 C 0 0 0 0 0 0 3.0615 2.8870 -0.5512 N 0 0 0 0 0 0 3.5677 3.7336 -0.7702 H 0 0 0 0 0 0 1.7478 2.8687 -0.2392 N 0 0 0 0 0 0 4.8477 1.2605 -0.7722 O 0 0 0 0 0 0 5.2268 -0.0400 -0.5127 C 0 0 0 0 0 0 4.3334 -0.9971 -0.1445 C 0 0 0 0 0 0 2.8261 -0.7531 -0.0802 C 0 0 1 0 0 0 2.1470 -1.3724 1.1255 C 0 0 0 0 0 0 2.3759 -1.1097 2.4881 C 0 0 0 0 0 0 1.6054 -1.8190 3.4374 C 0 0 0 0 0 0 0.6341 -2.7634 3.0208 C 0 0 0 0 0 0 0.4126 -3.0141 1.6477 C 0 0 0 0 0 0 1.1904 -2.2963 0.7249 C 0 0 0 0 0 0 1.1562 -2.3387 -0.6687 N 0 0 0 0 0 0 2.0498 -1.4913 -1.1909 C 0 0 0 0 0 0 2.2536 -1.3369 -2.3918 O 0 0 0 0 0 0 4.7467 -2.3354 0.1298 C 0 0 0 0 0 0 5.1152 -3.4137 0.3398 N 0 0 0 0 0 0 6.5932 -0.2173 -0.6500 N 0 0 0 0 0 0 -0.6577 1.1274 -1.7451 H 0 0 0 0 0 0 -1.9626 1.2970 -0.5727 H 0 0 0 0 0 0 -0.9452 2.6806 -0.9692 H 0 0 0 0 0 0 -0.0426 0.1336 0.4193 H 0 0 0 0 0 0 -0.3419 2.8952 1.6564 H 0 0 0 0 0 0 -1.3915 1.5089 1.9486 H 0 0 0 0 0 0 0.2925 1.4641 2.4629 H 0 0 0 0 0 0 3.1137 -0.3835 2.7986 H 0 0 0 0 0 0 1.7586 -1.6387 4.4920 H 0 0 0 0 0 0 0.0555 -3.2965 3.7615 H 0 0 0 0 0 0 -0.3301 -3.7303 1.3269 H 0 0 0 0 0 0 0.5476 -2.9368 -1.2045 H 0 0 0 0 0 0 7.1769 0.5272 -1.0068 H 0 0 0 0 0 0 7.0408 -1.1236 -0.5909 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 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 23 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00542612 > 13_S_21_5_12_14 > 24.5144 > 0.000134758 > 1 > 13_S_21_5_12_14 > 13_S_21_5_12_14 > ZINC00542612-314 $$$$ ZINC00543993 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2348 3.7010 -3.7585 C 0 0 0 0 0 0 -1.0327 3.2782 -3.2896 O 0 0 0 0 0 0 -1.9277 4.3578 -3.0672 C 0 0 0 0 0 0 -3.1993 3.8817 -2.4168 C 0 0 0 0 0 0 -3.4584 3.6805 -1.0244 C 0 0 0 0 0 0 -4.7317 3.2184 -1.0311 C 0 0 0 0 0 0 -5.2078 3.1580 -2.3097 N 0 0 0 0 0 0 -6.1230 2.8429 -2.6003 H 0 0 0 0 0 0 -4.2579 3.5768 -3.1764 N 0 0 0 0 0 0 -5.3949 2.8614 0.0955 O 0 0 0 0 0 0 -4.6876 2.8063 1.2798 C 0 0 0 0 0 0 -3.3998 3.2370 1.3823 C 0 0 0 0 0 0 -2.6408 3.8851 0.2214 C 0 0 1 0 0 0 -2.6000 4.9501 0.4513 H 0 0 0 0 0 0 -1.2115 3.3833 0.0640 C 0 0 0 0 0 0 -0.9637 2.0391 -0.2902 C 0 0 0 0 0 0 0.3565 1.5807 -0.4631 C 0 0 0 0 0 0 1.4374 2.4645 -0.2781 C 0 0 0 0 0 0 1.1967 3.8022 0.0855 C 0 0 0 0 0 0 -0.1233 4.2617 0.2562 C 0 0 0 0 0 0 2.7192 2.0358 -0.4530 O 0 0 0 0 0 0 -2.6888 3.1476 2.6188 C 0 0 0 0 0 0 -2.1626 3.0778 3.6490 N 0 0 0 0 0 0 -5.4397 2.2579 2.3047 N 0 0 0 0 0 0 0.1488 4.2376 -4.7042 H 0 0 0 0 0 0 0.7295 4.3457 -3.0307 H 0 0 0 0 0 0 0.8723 2.8317 -3.9199 H 0 0 0 0 0 0 -2.1464 4.8495 -4.0164 H 0 0 0 0 0 0 -1.4539 5.1055 -2.4297 H 0 0 0 0 0 0 -1.7887 1.3610 -0.4550 H 0 0 0 0 0 0 0.5240 0.5530 -0.7488 H 0 0 0 0 0 0 2.0275 4.4773 0.2304 H 0 0 0 0 0 0 -0.2899 5.2932 0.5301 H 0 0 0 0 0 0 2.7806 1.1194 -0.6729 H 0 0 0 0 0 0 -6.3869 1.9409 2.1482 H 0 0 0 0 0 0 -5.0814 2.1108 3.2404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 22 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 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00543993 > 13_R_5_12_15_14 > 46.3591 > 0.00010339 > 1 > 13_R_5_12_15_14 > 13_R_5_12_15_14 > ZINC00543993-315 $$$$ ZINC00543994 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9376 1.3317 0.5520 C 0 0 0 0 0 0 -0.5904 -0.0409 0.6032 O 0 0 0 0 0 0 -1.4501 -0.8487 -0.1902 C 0 0 0 0 0 0 -1.0959 -2.3057 -0.0635 C 0 0 0 0 0 0 -0.8987 -3.0530 1.1372 C 0 0 0 0 0 0 -0.5996 -4.2868 0.6679 C 0 0 0 0 0 0 -0.6248 -4.2909 -0.6982 N 0 0 0 0 0 0 -0.4376 -5.0784 -1.3032 H 0 0 0 0 0 0 -0.9370 -3.0572 -1.1592 N 0 0 0 0 0 0 -0.3237 -5.3388 1.4760 O 0 0 0 0 0 0 -0.3810 -5.1484 2.8424 C 0 0 0 0 0 0 -0.6823 -3.9442 3.4038 C 0 0 0 0 0 0 -0.9557 -2.6776 2.5889 C 0 0 2 0 0 0 -0.1486 -1.9805 2.8176 H 0 0 0 0 0 0 -2.2820 -2.0112 2.9312 C 0 0 0 0 0 0 -3.4941 -2.7251 2.8064 C 0 0 0 0 0 0 -4.7206 -2.1024 3.1093 C 0 0 0 0 0 0 -4.7412 -0.7601 3.5365 C 0 0 0 0 0 0 -3.5364 -0.0441 3.6609 C 0 0 0 0 0 0 -2.3102 -0.6672 3.3599 C 0 0 0 0 0 0 -5.9217 -0.1444 3.8279 O 0 0 0 0 0 0 -0.7304 -3.7827 4.8225 C 0 0 0 0 0 0 -0.7402 -3.6968 5.9782 N 0 0 0 0 0 0 -0.1076 -6.3150 3.5361 N 0 0 0 0 0 0 -0.2487 1.9066 1.1708 H 0 0 0 0 0 0 -0.8774 1.7181 -0.4663 H 0 0 0 0 0 0 -1.9469 1.4980 0.9316 H 0 0 0 0 0 0 -2.4849 -0.7018 0.1230 H 0 0 0 0 0 0 -1.3869 -0.5315 -1.2325 H 0 0 0 0 0 0 -3.4860 -3.7514 2.4681 H 0 0 0 0 0 0 -5.6375 -2.6633 3.0057 H 0 0 0 0 0 0 -3.5532 0.9856 3.9873 H 0 0 0 0 0 0 -1.3931 -0.1029 3.4503 H 0 0 0 0 0 0 -6.6736 -0.7103 3.7504 H 0 0 0 0 0 0 -0.0878 -6.3690 4.5472 H 0 0 0 0 0 0 0.1253 -7.1710 3.0512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 22 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 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00543994 > 13_S_5_12_15_14 > 44.6741 > 3.73239e-05 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC00543994-316 $$$$ ZINC00544225 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.7337 0.1655 -4.6625 C 0 0 0 0 0 0 0.3609 0.2217 -4.3525 C 0 0 0 0 0 0 -0.0568 0.3606 -3.0139 C 0 0 0 0 0 0 0.9019 0.4456 -1.9812 C 0 0 0 0 0 0 2.2742 0.3848 -2.2940 C 0 0 0 0 0 0 2.6906 0.2463 -3.6325 C 0 0 0 0 0 0 0.4233 0.6194 -0.2881 S 0 0 0 0 0 0 -1.3260 1.1463 -0.2513 C 0 0 0 0 0 0 -1.8496 1.5263 1.1357 C 0 0 0 0 0 0 -3.0442 1.7698 1.2765 O 0 0 0 0 0 0 -0.9481 1.5560 2.1245 N 0 0 0 0 0 0 -1.1378 1.8881 3.4819 C 0 0 0 0 0 0 -0.1089 1.7005 4.4349 C 0 0 0 0 0 0 -0.4949 2.1197 5.6087 N 0 0 0 0 0 0 -1.8102 2.5759 5.4019 O 0 0 0 0 0 0 -2.1882 2.4200 4.0555 N 0 0 0 0 0 0 1.1570 1.1493 4.1999 N 0 0 0 0 0 0 2.0524 0.0587 -5.6899 H 0 0 0 0 0 0 -0.3733 0.1564 -5.1425 H 0 0 0 0 0 0 -1.1136 0.3942 -2.8017 H 0 0 0 0 0 0 3.0108 0.4464 -1.5064 H 0 0 0 0 0 0 3.7441 0.2017 -3.8683 H 0 0 0 0 0 0 -1.4540 2.0069 -0.9087 H 0 0 0 0 0 0 -1.9514 0.3435 -0.6422 H 0 0 0 0 0 0 -0.0059 1.3116 1.8618 H 0 0 0 0 0 0 1.2994 0.5338 3.4156 H 0 0 0 0 0 0 1.7178 0.9503 5.0151 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00544225 > -27.8238 > 0.000178621 > 1 > ZINC00544225-317 $$$$ ZINC00546284 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.1081 -1.5582 0.5772 C 0 0 0 0 0 0 3.2218 -1.3240 -0.8101 C 0 0 0 0 0 0 2.6339 -0.1805 -1.3932 C 0 0 0 0 0 0 1.9255 0.7423 -0.5966 C 0 0 0 0 0 0 1.8238 0.4850 0.8020 C 0 0 0 0 0 0 2.4049 -0.6501 1.3943 C 0 0 0 0 0 0 1.0862 1.5529 1.2792 N 0 0 0 0 0 0 0.7939 1.7446 2.2218 H 0 0 0 0 0 0 0.8019 2.3380 0.2306 C 0 0 0 0 0 0 1.2749 1.9154 -0.9387 N 0 0 0 0 0 0 -0.1334 3.8058 0.4639 S 0 0 0 0 0 0 -0.2222 4.3616 -1.2763 C 0 0 0 0 0 0 -1.0095 5.6527 -1.4962 C 0 0 0 0 0 0 -1.0040 6.1764 -2.6060 O 0 0 0 0 0 0 -1.6549 6.1486 -0.4333 N 0 0 0 0 0 0 -2.4788 7.2909 -0.3591 C 0 0 0 0 0 0 -2.9067 7.8068 0.8866 C 0 0 0 0 0 0 -3.7050 8.8232 0.7081 N 0 0 0 0 0 0 -3.7769 8.9692 -0.6899 O 0 0 0 0 0 0 -2.9986 7.9911 -1.3361 N 0 0 0 0 0 0 -2.5506 7.3281 2.1535 N 0 0 0 0 0 0 3.5632 -2.4385 1.0122 H 0 0 0 0 0 0 3.7630 -2.0252 -1.4311 H 0 0 0 0 0 0 2.7193 0.0009 -2.4535 H 0 0 0 0 0 0 2.3179 -0.8294 2.4553 H 0 0 0 0 0 0 0.7892 4.5075 -1.6577 H 0 0 0 0 0 0 -0.6793 3.5779 -1.8815 H 0 0 0 0 0 0 -1.5460 5.6347 0.4266 H 0 0 0 0 0 0 -1.6611 6.8689 2.2627 H 0 0 0 0 0 0 -2.8244 7.9132 2.9292 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00546284 > -60.7313 > 0.00012463 > 1 > ZINC00546284-318 $$$$ ZINC00546284 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.1921 -1.4500 -0.5715 C 0 0 0 0 0 0 2.3718 -1.6073 0.1871 C 0 0 0 0 0 0 3.0462 -0.4969 0.7417 C 0 0 0 0 0 0 2.4871 0.7551 0.4999 C 0 0 0 0 0 0 1.3088 0.9109 -0.2606 C 0 0 0 0 0 0 0.6347 -0.1749 -0.8103 C 0 0 0 0 0 0 1.0445 2.2754 -0.2960 N 0 0 0 0 0 0 0.2479 2.7519 -0.7363 H 0 0 0 0 0 0 1.9975 2.9464 0.3986 C 0 0 0 0 0 0 2.1053 4.6896 0.6698 S 0 0 0 0 0 0 1.1913 5.5507 -0.6512 C 0 0 0 0 0 0 -0.3002 5.2238 -0.6477 C 0 0 0 0 0 0 -0.6533 4.1357 -1.1046 O 0 0 0 0 0 0 -1.1306 6.1334 -0.1231 N 0 0 0 0 0 0 -2.5182 5.9921 0.1027 C 0 0 0 0 0 0 -3.3162 7.0859 0.5107 C 0 0 0 0 0 0 -4.5344 6.6903 0.7557 N 0 0 0 0 0 0 -4.5195 5.3117 0.4724 O 0 0 0 0 0 0 -3.2361 4.8973 0.0713 N 0 0 0 0 0 0 -2.8897 8.4090 0.6688 N 0 0 0 0 0 0 0.7044 -2.3289 -0.9772 H 0 0 0 0 0 0 2.7646 -2.6049 0.3468 H 0 0 0 0 0 0 3.9478 -0.6385 1.3226 H 0 0 0 0 0 0 -0.2723 -0.0672 -1.3914 H 0 0 0 0 0 0 1.3446 6.6251 -0.5440 H 0 0 0 0 0 0 1.6146 5.2710 -1.6169 H 0 0 0 0 0 0 -0.7523 7.0104 0.2006 H 0 0 0 0 0 0 -2.2544 8.7807 -0.0186 H 0 0 0 0 0 0 -3.6366 9.0505 0.9009 H 0 0 0 0 0 0 2.8771 2.0354 0.8912 N 0 3 0 0 0 0 3.6782 2.2856 1.4561 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00546284 > -35.3721 > 0.000124575 > 1 > ZINC00546284-319 $$$$ ZINC00546599 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.3826 1.9315 -1.5647 C 0 0 0 0 0 0 2.6459 1.4455 -0.3038 C 0 0 1 0 0 0 3.2565 1.6727 0.5696 H 0 0 0 0 0 0 1.2888 2.0876 -0.1800 C 0 0 0 0 0 0 0.8482 3.4443 -0.0312 C 0 0 0 0 0 0 -0.4868 3.5326 0.0054 N 0 0 0 0 0 0 -0.9374 2.2640 -0.1012 N 0 0 0 0 0 0 -1.9182 2.0214 -0.0992 H 0 0 0 0 0 0 0.1168 1.4053 -0.2111 C 0 0 0 0 0 0 0.0424 0.0585 -0.3341 O 0 0 0 0 0 0 1.2162 -0.6655 -0.3327 C 0 0 0 0 0 0 2.4415 -0.0732 -0.3118 C 0 0 0 0 0 0 3.6355 -0.8581 -0.2655 C 0 0 0 0 0 0 4.5889 -1.5148 -0.2237 N 0 0 0 0 0 0 0.9798 -2.0290 -0.3452 N 0 0 0 0 0 0 1.6456 4.6723 0.0716 C 0 0 0 0 0 0 2.8517 4.6923 0.8056 C 0 0 0 0 0 0 3.6219 5.8693 0.8889 C 0 0 0 0 0 0 3.1891 7.0403 0.2366 C 0 0 0 0 0 0 1.9865 7.0322 -0.4931 C 0 0 0 0 0 0 1.2185 5.8541 -0.5732 C 0 0 0 0 0 0 3.9253 8.1852 0.3080 O 0 0 0 0 0 0 2.8207 1.6931 -2.4688 H 0 0 0 0 0 0 3.5305 3.0117 -1.5464 H 0 0 0 0 0 0 4.3682 1.4734 -1.6553 H 0 0 0 0 0 0 0.0386 -2.3969 -0.3714 H 0 0 0 0 0 0 1.7177 -2.7222 -0.3563 H 0 0 0 0 0 0 3.1850 3.8055 1.3210 H 0 0 0 0 0 0 4.5395 5.8617 1.4580 H 0 0 0 0 0 0 1.6505 7.9301 -0.9910 H 0 0 0 0 0 0 0.2948 5.8540 -1.1338 H 0 0 0 0 0 0 4.7046 8.1049 0.8350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00546599 > 2_R_4_12_1_3 > 46.3224 > 9.66747e-05 > 1 > 2_R_4_12_1_3 > 2_R_4_12_1_3 > ZINC00546599-320 $$$$ ZINC00546599 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.4289 1.9135 -1.5484 C 0 0 0 0 0 0 2.6624 1.4381 -0.3013 C 0 0 1 0 0 0 3.2719 1.6373 0.5801 H 0 0 0 0 0 0 1.3342 2.1316 -0.1826 C 0 0 0 0 0 0 0.9450 3.4369 -0.0444 C 0 0 0 0 0 0 -0.4354 3.4254 -0.0081 N 0 0 0 0 0 0 -0.9627 2.1868 -0.1138 N 0 0 0 0 0 0 -1.0188 4.2431 0.1060 H 0 0 0 0 0 0 0.1105 1.4240 -0.2197 C 0 0 0 0 0 0 -0.0087 0.0669 -0.3459 O 0 0 0 0 0 0 1.1698 -0.6532 -0.3498 C 0 0 0 0 0 0 2.4064 -0.0765 -0.3245 C 0 0 0 0 0 0 3.5828 -0.8881 -0.2860 C 0 0 0 0 0 0 4.5268 -1.5586 -0.2436 N 0 0 0 0 0 0 0.9276 -2.0170 -0.3741 N 0 0 0 0 0 0 1.7004 4.6802 0.0650 C 0 0 0 0 0 0 2.8848 4.7349 0.8311 C 0 0 0 0 0 0 3.6166 5.9334 0.9423 C 0 0 0 0 0 0 3.1661 7.0937 0.2840 C 0 0 0 0 0 0 1.9871 7.0514 -0.4817 C 0 0 0 0 0 0 1.2581 5.8512 -0.5894 C 0 0 0 0 0 0 3.8618 8.2610 0.3807 O 0 0 0 0 0 0 2.8667 1.7074 -2.4602 H 0 0 0 0 0 0 3.6161 2.9870 -1.5136 H 0 0 0 0 0 0 4.3976 1.4202 -1.6366 H 0 0 0 0 0 0 -0.0202 -2.3702 -0.3929 H 0 0 0 0 0 0 1.6565 -2.7188 -0.3832 H 0 0 0 0 0 0 3.2325 3.8527 1.3468 H 0 0 0 0 0 0 4.5186 5.9496 1.5361 H 0 0 0 0 0 0 1.6437 7.9408 -0.9903 H 0 0 0 0 0 0 0.3625 5.8322 -1.1926 H 0 0 0 0 0 0 4.6428 8.2029 0.9089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00546599 > 2_R_4_12_1_3 > 45.0296 > 0.000105392 > 1 > 2_R_4_12_1_3 > 2_R_4_12_1_3 > ZINC00546599-321 $$$$ ZINC00546600 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9728 2.2285 -1.1583 C 0 0 0 0 0 0 5.0606 0.8727 -1.8814 C 0 0 2 0 0 0 4.2787 0.8269 -2.6388 H 0 0 0 0 0 0 4.9257 -0.2744 -0.9142 C 0 0 0 0 0 0 3.8799 -0.7042 -0.0319 C 0 0 0 0 0 0 4.2365 -1.7848 0.6729 N 0 0 0 0 0 0 5.4881 -2.0868 0.2656 N 0 0 0 0 0 0 6.0165 -2.8679 0.6284 H 0 0 0 0 0 0 5.8979 -1.1902 -0.6772 C 0 0 0 0 0 0 7.0962 -1.1845 -1.3088 O 0 0 0 0 0 0 7.3044 -0.2598 -2.3105 C 0 0 0 0 0 0 6.3937 0.7039 -2.6181 C 0 0 0 0 0 0 6.6259 1.6169 -3.6935 C 0 0 0 0 0 0 6.8340 2.3428 -4.5719 N 0 0 0 0 0 0 8.5214 -0.4499 -2.9415 N 0 0 0 0 0 0 2.5479 -0.1250 0.1788 C 0 0 0 0 0 0 1.8010 0.3849 -0.9057 C 0 0 0 0 0 0 0.5290 0.9541 -0.6968 C 0 0 0 0 0 0 -0.0081 1.0167 0.6038 C 0 0 0 0 0 0 0.7257 0.5070 1.6903 C 0 0 0 0 0 0 1.9965 -0.0622 1.4776 C 0 0 0 0 0 0 -1.2368 1.5659 0.8199 O 0 0 0 0 0 0 5.7614 2.3314 -0.4118 H 0 0 0 0 0 0 5.0642 3.0620 -1.8558 H 0 0 0 0 0 0 4.0181 2.3428 -0.6439 H 0 0 0 0 0 0 9.1532 -1.1834 -2.6501 H 0 0 0 0 0 0 8.8554 0.1369 -3.6959 H 0 0 0 0 0 0 2.1964 0.3288 -1.9075 H 0 0 0 0 0 0 -0.0249 1.3353 -1.5416 H 0 0 0 0 0 0 0.3143 0.5505 2.6882 H 0 0 0 0 0 0 2.5552 -0.4536 2.3156 H 0 0 0 0 0 0 -1.6654 1.8625 0.0327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00546600 > 2_S_4_12_1_3 > 46.3224 > 9.37018e-05 > 1 > 2_S_4_12_1_3 > 2_S_4_12_1_3 > ZINC00546600-322 $$$$ ZINC00546600 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9880 2.2524 -1.1720 C 0 0 0 0 0 0 5.0671 0.8913 -1.8861 C 0 0 2 0 0 0 4.3033 0.8597 -2.6630 H 0 0 0 0 0 0 4.8720 -0.2423 -0.9186 C 0 0 0 0 0 0 3.8539 -0.6271 -0.0881 C 0 0 0 0 0 0 4.2978 -1.7593 0.5663 N 0 0 0 0 0 0 5.5451 -2.1305 0.2061 N 0 0 0 0 0 0 3.7585 -2.2899 1.2367 H 0 0 0 0 0 0 5.8752 -1.2102 -0.6822 C 0 0 0 0 0 0 7.0969 -1.2420 -1.2974 O 0 0 0 0 0 0 7.3110 -0.2972 -2.2819 C 0 0 0 0 0 0 6.4173 0.6871 -2.5900 C 0 0 0 0 0 0 6.6888 1.6043 -3.6526 C 0 0 0 0 0 0 6.9173 2.3332 -4.5237 N 0 0 0 0 0 0 8.5321 -0.4884 -2.9075 N 0 0 0 0 0 0 2.5265 -0.0746 0.1592 C 0 0 0 0 0 0 1.7470 0.4237 -0.9071 C 0 0 0 0 0 0 0.4636 0.9559 -0.6744 C 0 0 0 0 0 0 -0.0530 0.9935 0.6349 C 0 0 0 0 0 0 0.7142 0.4995 1.7051 C 0 0 0 0 0 0 1.9965 -0.0325 1.4678 C 0 0 0 0 0 0 -1.2922 1.5049 0.8777 O 0 0 0 0 0 0 5.7560 2.3400 -0.4022 H 0 0 0 0 0 0 5.1206 3.0802 -1.8696 H 0 0 0 0 0 0 4.0208 2.3908 -0.6881 H 0 0 0 0 0 0 9.1430 -1.2425 -2.6222 H 0 0 0 0 0 0 8.8801 0.0979 -3.6552 H 0 0 0 0 0 0 2.1312 0.3901 -1.9152 H 0 0 0 0 0 0 -0.1136 1.3289 -1.5075 H 0 0 0 0 0 0 0.3194 0.5322 2.7104 H 0 0 0 0 0 0 2.5783 -0.3949 2.3023 H 0 0 0 0 0 0 -1.7386 1.8191 0.1067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00546600 > 2_S_4_12_1_3 > 45.0296 > 7.6082e-05 > 1 > 2_S_4_12_1_3 > 2_S_4_12_1_3 > ZINC00546600-323 $$$$ ZINC00547523 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.9246 2.9557 1.2504 C 0 0 0 0 0 0 -0.7045 3.9787 2.1931 C 0 0 0 0 0 0 0.6014 4.2625 2.6333 C 0 0 0 0 0 0 1.6861 3.5125 2.1404 C 0 0 0 0 0 0 1.4668 2.4863 1.1992 C 0 0 0 0 0 0 0.1626 2.2112 0.7352 C 0 0 0 0 0 0 -0.0403 1.1360 -0.2555 C 0 0 0 0 0 0 -0.7433 1.2255 -1.3331 N 0 0 0 0 0 0 -1.2431 2.4304 -1.7056 N 0 0 0 0 0 0 -2.1684 2.6124 -2.6637 C 0 0 0 0 0 0 -2.6168 1.6921 -3.3467 O 0 0 0 0 0 0 -2.6569 4.0424 -2.9231 C 0 0 0 0 0 0 -2.6600 4.8694 -1.7279 N 0 0 2 0 0 0 -1.5964 5.6109 -1.3469 N 0 0 0 0 0 0 -2.0816 6.1287 -0.2370 C 0 0 0 0 0 0 -3.3371 5.7217 0.0809 N 0 0 0 0 0 0 -3.7020 4.9233 -0.8706 N 0 0 0 0 0 0 -1.3601 6.9957 0.5749 N 0 0 0 0 0 0 0.8722 5.5244 3.7763 Cl 0 0 0 0 0 0 -1.9358 2.7437 0.9305 H 0 0 0 0 0 0 -1.5380 4.5512 2.5744 H 0 0 0 0 0 0 2.6871 3.7277 2.4849 H 0 0 0 0 0 0 2.3085 1.9201 0.8259 H 0 0 0 0 0 0 0.4526 0.1841 -0.0541 H 0 0 0 0 0 0 -0.8999 3.2232 -1.1787 H 0 0 0 0 0 0 -2.0220 4.5065 -3.6776 H 0 0 0 0 0 0 -3.6687 4.0098 -3.3285 H 0 0 0 0 0 0 -0.5331 7.4241 0.1911 H 0 0 0 0 0 0 -1.8690 7.4953 1.2877 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547523 > -14.6001 > 0.000141167 > 1 > 13_R_17_14_12 > 13_R_17_14_12 > ZINC00547523-324 $$$$ ZINC00547691 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.2388 -1.0094 -2.9250 C 0 0 0 0 0 0 2.8649 -1.8168 -1.8336 C 0 0 0 0 0 0 1.9537 -1.3336 -0.8649 C 0 0 0 0 0 0 1.4023 -0.0442 -1.0206 C 0 0 0 0 0 0 1.7774 0.7637 -2.1114 C 0 0 0 0 0 0 2.6984 0.2833 -3.0613 C 0 0 0 0 0 0 1.1096 2.3442 -2.2815 Cl 0 0 0 0 0 0 1.5414 -2.1566 0.2883 C 0 0 0 0 0 0 2.3280 -2.8222 1.0639 N 0 0 0 0 0 0 3.6712 -2.6783 0.9407 N 0 0 0 0 0 0 4.5810 -3.4742 1.5289 C 0 0 0 0 0 0 4.2771 -4.3903 2.2924 O 0 0 0 0 0 0 6.0619 -3.1967 1.2476 C 0 0 0 0 0 0 6.3028 -2.6939 -0.0945 N 0 0 2 0 0 0 6.3207 -1.3757 -0.3913 N 0 0 0 0 0 0 6.5562 -1.4499 -1.6852 C 0 0 0 0 0 0 6.6446 -2.7117 -2.1777 N 0 0 0 0 0 0 6.4853 -3.4995 -1.1628 N 0 0 0 0 0 0 6.6814 -0.3308 -2.5002 N 0 0 0 0 0 0 3.9429 -1.3817 -3.6559 H 0 0 0 0 0 0 3.2769 -2.8139 -1.7507 H 0 0 0 0 0 0 0.6958 0.3388 -0.2981 H 0 0 0 0 0 0 2.9864 0.9058 -3.8961 H 0 0 0 0 0 0 0.4726 -2.2001 0.5013 H 0 0 0 0 0 0 3.9732 -1.9320 0.3276 H 0 0 0 0 0 0 6.4350 -2.4740 1.9731 H 0 0 0 0 0 0 6.6334 -4.1153 1.3844 H 0 0 0 0 0 0 6.8472 0.5528 -2.0456 H 0 0 0 0 0 0 7.0952 -0.4773 -3.4077 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00547691 > -15.9463 > 0.000113886 > 1 > 14_R_18_15_13 > 14_R_18_15_13 > ZINC00547691-325 $$$$ ZINC00547693 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.7594 3.0604 1.2668 C 0 0 0 0 0 0 -0.4244 4.0906 2.1675 C 0 0 0 0 0 0 0.9157 4.2871 2.5477 C 0 0 0 0 0 0 1.9205 3.4457 2.0353 C 0 0 0 0 0 0 1.5871 2.4128 1.1360 C 0 0 0 0 0 0 0.2476 2.2218 0.7336 C 0 0 0 0 0 0 -0.0711 1.1296 -0.2062 C 0 0 0 0 0 0 -0.8200 1.2207 -1.2520 N 0 0 0 0 0 0 -1.2853 2.4324 -1.6477 N 0 0 0 0 0 0 -2.1855 2.6160 -2.6292 C 0 0 0 0 0 0 -2.6528 1.6915 -3.2936 O 0 0 0 0 0 0 -2.6084 4.0538 -2.9458 C 0 0 0 0 0 0 -2.7813 4.8677 -1.7549 N 0 0 3 0 0 0 -1.7640 5.5404 -1.1713 N 0 0 0 0 0 0 -2.4209 6.0977 -0.1743 C 0 0 0 0 0 0 -3.7397 5.7839 -0.1128 N 0 0 0 0 0 0 -3.9655 5.0045 -1.1213 N 0 0 0 0 0 0 -1.8165 6.9246 0.7654 N 0 0 0 0 0 0 1.2382 5.2809 3.4069 F 0 0 0 0 0 0 -1.7963 2.9132 0.9971 H 0 0 0 0 0 0 -1.1943 4.7344 2.5678 H 0 0 0 0 0 0 2.9470 3.5966 2.3355 H 0 0 0 0 0 0 2.3687 1.7742 0.7491 H 0 0 0 0 0 0 0.3766 0.1578 0.0054 H 0 0 0 0 0 0 -0.9234 3.2287 -1.1382 H 0 0 0 0 0 0 -1.8596 4.5160 -3.5886 H 0 0 0 0 0 0 -3.5466 4.0414 -3.5016 H 0 0 0 0 0 0 -0.9110 7.3046 0.5402 H 0 0 0 0 0 0 -2.4280 7.4745 1.3490 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547693 > -14.9417 > 0.000115334 > 1 > ZINC00547693-326 $$$$ ZINC00547694 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.1036 1.8099 -1.4498 C 0 0 0 0 0 0 -0.2539 2.1103 -1.6814 C 0 0 0 0 0 0 -1.0063 2.7796 -0.6988 C 0 0 0 0 0 0 -0.4020 3.1492 0.5166 C 0 0 0 0 0 0 0.9552 2.8497 0.7501 C 0 0 0 0 0 0 1.7197 2.1767 -0.2326 C 0 0 0 0 0 0 3.1386 1.8506 -0.0174 C 0 0 0 0 0 0 3.7531 2.1584 1.0686 N 0 0 0 0 0 0 5.0578 1.8113 1.1617 N 0 0 0 0 0 0 5.8414 2.1042 2.2156 C 0 0 0 0 0 0 5.4233 2.6905 3.2140 O 0 0 0 0 0 0 7.3040 1.6413 2.1814 C 0 0 0 0 0 0 7.9440 1.8346 0.8903 N 0 0 3 0 0 0 8.8819 2.7769 0.6599 N 0 0 0 0 0 0 9.1384 2.5220 -0.6061 C 0 0 0 0 0 0 8.4199 1.4989 -1.1401 N 0 0 0 0 0 0 7.6759 1.0525 -0.1814 N 0 0 0 0 0 0 10.0627 3.2422 -1.3543 N 0 0 0 0 0 0 -2.3091 3.0668 -0.9233 F 0 0 0 0 0 0 1.6666 1.2958 -2.2154 H 0 0 0 0 0 0 -0.7234 1.8293 -2.6125 H 0 0 0 0 0 0 -0.9819 3.6630 1.2690 H 0 0 0 0 0 0 1.4045 3.1411 1.6896 H 0 0 0 0 0 0 3.6672 1.3313 -0.8190 H 0 0 0 0 0 0 5.4450 1.3263 0.3627 H 0 0 0 0 0 0 7.8703 2.1820 2.9406 H 0 0 0 0 0 0 7.3502 0.5840 2.4411 H 0 0 0 0 0 0 10.4297 4.0973 -0.9685 H 0 0 0 0 0 0 10.0783 3.1057 -2.3523 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547694 > -17.8506 > 6.961e-05 > 1 > ZINC00547694-327 $$$$ ZINC00547701 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.3675 5.1744 -2.8136 C 0 0 0 0 0 0 -0.4430 4.0476 -3.0457 C 0 0 0 0 0 0 -0.3900 2.9526 -2.1622 C 0 0 0 0 0 0 0.4621 2.9853 -1.0411 C 0 0 0 0 0 0 1.2624 4.1226 -0.7870 C 0 0 0 0 0 0 1.2206 5.2092 -1.6938 C 0 0 0 0 0 0 2.1546 4.1311 0.3910 C 0 0 0 0 0 0 2.3545 5.1198 1.1963 N 0 0 0 0 0 0 1.5866 6.2342 1.1043 N 0 0 0 0 0 0 1.8539 7.3963 1.7252 C 0 0 0 0 0 0 2.8102 7.5475 2.4849 O 0 0 0 0 0 0 0.8972 8.5691 1.4863 C 0 0 0 0 0 0 0.3678 8.6034 0.1335 N 0 0 3 0 0 0 -0.7880 7.9969 -0.2170 N 0 0 0 0 0 0 -0.8122 8.3051 -1.4975 C 0 0 0 0 0 0 0.2575 9.0175 -1.9336 N 0 0 0 0 0 0 1.0040 9.2074 -0.8931 N 0 0 0 0 0 0 -1.8361 7.9160 -2.3535 N 0 0 0 0 0 0 0.4959 1.9178 -0.2070 F 0 0 0 0 0 0 0.3367 6.0142 -3.4945 H 0 0 0 0 0 0 -1.0987 4.0202 -3.9043 H 0 0 0 0 0 0 -1.0028 2.0812 -2.3406 H 0 0 0 0 0 0 1.8532 6.0734 -1.5450 H 0 0 0 0 0 0 2.6929 3.2047 0.5954 H 0 0 0 0 0 0 0.7810 6.1592 0.4970 H 0 0 0 0 0 0 0.0702 8.5072 2.1935 H 0 0 0 0 0 0 1.4189 9.5066 1.6813 H 0 0 0 0 0 0 -2.6985 7.6140 -1.9295 H 0 0 0 0 0 0 -1.8908 8.3971 -3.2377 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547701 > -10.2918 > 0.0001445 > 1 > ZINC00547701-328 $$$$ ZINC00547702 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.3193 2.0964 -1.7254 C 0 0 0 0 0 0 -0.7306 1.7523 -0.8552 C 0 0 0 0 0 0 -0.8881 2.4478 0.3578 C 0 0 0 0 0 0 -0.0032 3.4865 0.7082 C 0 0 0 0 0 0 1.0595 3.8421 -0.1645 C 0 0 0 0 0 0 1.2069 3.1343 -1.3801 C 0 0 0 0 0 0 2.0309 4.9157 0.1220 C 0 0 0 0 0 0 1.9877 5.6585 1.1697 N 0 0 0 0 0 0 2.9510 6.6019 1.2954 N 0 0 0 0 0 0 3.0144 7.4919 2.3028 C 0 0 0 0 0 0 2.2087 7.5098 3.2327 O 0 0 0 0 0 0 4.1755 8.4949 2.3072 C 0 0 0 0 0 0 4.4625 9.0577 0.9975 N 0 0 1 0 0 0 4.1843 10.3344 0.6606 N 0 0 0 0 0 0 4.6459 10.3384 -0.5724 C 0 0 0 0 0 0 5.1768 9.1581 -0.9881 N 0 0 0 0 0 0 5.0762 8.3525 0.0183 N 0 0 0 0 0 0 4.5920 11.4541 -1.4003 N 0 0 0 0 0 0 -0.2001 4.1192 1.8892 F 0 0 0 0 0 0 0.4439 1.5647 -2.6583 H 0 0 0 0 0 0 -1.4146 0.9570 -1.1153 H 0 0 0 0 0 0 -1.6916 2.1885 1.0313 H 0 0 0 0 0 0 2.0066 3.3840 -2.0627 H 0 0 0 0 0 0 2.8223 5.0731 -0.6129 H 0 0 0 0 0 0 3.6387 6.6314 0.5545 H 0 0 0 0 0 0 3.9462 9.3072 2.9980 H 0 0 0 0 0 0 5.0721 8.0012 2.6811 H 0 0 0 0 0 0 4.0247 12.2350 -1.1124 H 0 0 0 0 0 0 4.7969 11.3300 -2.3788 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547702 > -8.58236 > 8.67574e-05 > 1 > 13_S_17_14_12 > 13_S_17_14_12 > ZINC00547702-329 $$$$ ZINC00547845 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -8.0270 0.4814 -0.1026 C 0 0 0 0 0 0 -9.0810 0.8714 0.7434 C 0 0 0 0 0 0 -8.8711 0.9523 2.1328 C 0 0 0 0 0 0 -7.6089 0.6539 2.6841 C 0 0 0 0 0 0 -6.5356 0.2803 1.8360 C 0 0 0 0 0 0 -6.7634 0.1824 0.4422 C 0 0 0 0 0 0 -5.2062 -0.0397 2.3984 C 0 0 0 0 0 0 -4.0726 0.4137 1.9805 N 0 0 0 0 0 0 -4.0353 1.3597 1.0084 N 0 0 0 0 0 0 -2.9068 1.9276 0.5563 C 0 0 0 0 0 0 -1.7827 1.6457 0.9687 O 0 0 0 0 0 0 -3.0597 3.0097 -0.5039 C 0 0 0 0 0 0 -3.5161 4.2372 0.1114 N 0 0 0 0 0 0 -2.9460 5.0443 1.0142 C 0 0 0 0 0 0 -3.7232 6.0719 1.3009 N 0 0 0 0 0 0 -4.8424 5.8572 0.5134 N 0 0 0 0 0 0 -4.7253 4.7689 -0.1951 N 0 0 0 0 0 0 -1.7026 4.7923 1.5609 N 0 0 0 0 0 0 -7.4147 0.7709 4.3996 Cl 0 0 0 0 0 0 -8.1908 0.4044 -1.1686 H 0 0 0 0 0 0 -10.0528 1.1013 0.3295 H 0 0 0 0 0 0 -9.6825 1.2452 2.7835 H 0 0 0 0 0 0 -5.9693 -0.1402 -0.2167 H 0 0 0 0 0 0 -5.1895 -0.7146 3.2552 H 0 0 0 0 0 0 -4.9337 1.6736 0.6688 H 0 0 0 0 0 0 -3.7612 2.6948 -1.2766 H 0 0 0 0 0 0 -2.1001 3.1994 -0.9853 H 0 0 0 0 0 0 -1.4036 5.3552 2.3419 H 0 0 0 0 0 0 -1.2911 3.8689 1.4848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547845 > -9.70853 > 0.000132597 > 1 > ZINC00547845-330 $$$$ ZINC00547846 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0877 1.4777 -0.7966 C 0 0 0 0 0 0 -1.0527 1.7348 -0.0167 C 0 0 0 0 0 0 -1.1449 2.9362 0.7089 C 0 0 0 0 0 0 -0.1039 3.8864 0.6699 C 0 0 0 0 0 0 1.0627 3.6253 -0.1057 C 0 0 0 0 0 0 1.1337 2.4190 -0.8409 C 0 0 0 0 0 0 2.2223 4.5323 -0.2184 C 0 0 0 0 0 0 2.5884 5.3378 0.7131 N 0 0 0 0 0 0 3.6678 6.1192 0.4755 N 0 0 0 0 0 0 4.1328 7.0297 1.3455 C 0 0 0 0 0 0 3.6382 7.2379 2.4529 O 0 0 0 0 0 0 5.3225 7.8685 0.8980 C 0 0 0 0 0 0 4.8659 8.9787 0.0887 N 0 0 0 0 0 0 4.0743 10.0211 0.3712 C 0 0 0 0 0 0 3.9272 10.8125 -0.6751 N 0 0 0 0 0 0 4.6851 10.1930 -1.6550 N 0 0 0 0 0 0 5.2459 9.1044 -1.2070 N 0 0 0 0 0 0 3.4967 10.2061 1.6121 N 0 0 0 0 0 0 -0.3511 5.3537 1.5552 Cl 0 0 0 0 0 0 0.1617 0.5575 -1.3591 H 0 0 0 0 0 0 -1.8591 1.0161 0.0216 H 0 0 0 0 0 0 -2.0272 3.1397 1.2983 H 0 0 0 0 0 0 2.0046 2.1980 -1.4414 H 0 0 0 0 0 0 2.7993 4.4808 -1.1432 H 0 0 0 0 0 0 4.0982 6.0177 -0.4319 H 0 0 0 0 0 0 5.8431 8.2673 1.7688 H 0 0 0 0 0 0 6.0344 7.2636 0.3362 H 0 0 0 0 0 0 3.4290 9.4184 2.2492 H 0 0 0 0 0 0 2.7797 10.9093 1.6963 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547846 > -9.60317 > 0.000162222 > 1 > ZINC00547846-331 $$$$ ZINC00547904 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.4465 5.2576 -2.8794 C 0 0 0 0 0 0 -0.4356 4.1892 -3.1203 C 0 0 0 0 0 0 -0.4496 3.0833 -2.2498 C 0 0 0 0 0 0 0.4069 3.0424 -1.1312 C 0 0 0 0 0 0 1.2845 4.1251 -0.8696 C 0 0 0 0 0 0 1.3047 5.2223 -1.7645 C 0 0 0 0 0 0 2.1956 4.0950 0.2958 C 0 0 0 0 0 0 2.4017 5.0603 1.1271 N 0 0 0 0 0 0 1.6315 6.1754 1.0687 N 0 0 0 0 0 0 1.9029 7.3238 1.7126 C 0 0 0 0 0 0 2.8631 7.4581 2.4705 O 0 0 0 0 0 0 0.9466 8.5026 1.5023 C 0 0 0 0 0 0 0.3955 8.5545 0.1586 N 0 0 2 0 0 0 -0.7683 7.9567 -0.1799 N 0 0 0 0 0 0 -0.8114 8.2783 -1.4566 C 0 0 0 0 0 0 0.2546 8.9906 -1.9022 N 0 0 0 0 0 0 1.0183 9.1662 -0.8717 N 0 0 0 0 0 0 -1.8512 7.9037 -2.2998 N 0 0 0 0 0 0 0.3380 1.6562 -0.0975 Cl 0 0 0 0 0 0 0.4657 6.1071 -3.5486 H 0 0 0 0 0 0 -1.0967 4.2154 -3.9748 H 0 0 0 0 0 0 -1.1220 2.2590 -2.4384 H 0 0 0 0 0 0 1.9891 6.0447 -1.6062 H 0 0 0 0 0 0 2.7425 3.1663 0.4632 H 0 0 0 0 0 0 0.8235 6.1152 0.4628 H 0 0 0 0 0 0 0.1309 8.4354 2.2219 H 0 0 0 0 0 0 1.4748 9.4360 1.6996 H 0 0 0 0 0 0 -2.7076 7.5992 -1.8657 H 0 0 0 0 0 0 -1.9172 8.3923 -3.1791 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547904 > -9.60646 > 0.000206782 > 1 > 13_R_17_14_12 > 13_R_17_14_12 > ZINC00547904-332 $$$$ ZINC00547905 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0178 2.1431 -0.8756 C 0 0 0 0 0 0 -0.9554 1.9686 0.1241 C 0 0 0 0 0 0 -0.9947 2.8483 1.2215 C 0 0 0 0 0 0 -0.0668 3.9042 1.3283 C 0 0 0 0 0 0 0.9200 4.0892 0.3238 C 0 0 0 0 0 0 0.9479 3.1956 -0.7755 C 0 0 0 0 0 0 1.9028 5.1886 0.4121 C 0 0 0 0 0 0 2.8161 5.3659 -0.4755 N 0 0 0 0 0 0 3.6607 6.4073 -0.2936 N 0 0 0 0 0 0 4.6360 6.7469 -1.1546 C 0 0 0 0 0 0 4.8781 6.1101 -2.1801 O 0 0 0 0 0 0 5.5063 7.9565 -0.7993 C 0 0 0 0 0 0 4.7348 9.0865 -0.3101 N 0 0 3 0 0 0 4.2697 9.1661 0.9580 N 0 0 0 0 0 0 3.6743 10.3401 0.8922 C 0 0 0 0 0 0 3.7564 10.9567 -0.3142 N 0 0 0 0 0 0 4.4350 10.1583 -1.0744 N 0 0 0 0 0 0 3.0054 10.9112 1.9687 N 0 0 0 0 0 0 -0.1807 4.9417 2.7101 Cl 0 0 0 0 0 0 0.0534 1.4711 -1.7215 H 0 0 0 0 0 0 -1.6707 1.1619 0.0498 H 0 0 0 0 0 0 -1.7423 2.7144 1.9897 H 0 0 0 0 0 0 1.6870 3.3115 -1.5564 H 0 0 0 0 0 0 1.8415 5.8678 1.2635 H 0 0 0 0 0 0 3.5088 6.9675 0.5361 H 0 0 0 0 0 0 6.2323 7.6676 -0.0398 H 0 0 0 0 0 0 6.0693 8.2681 -1.6799 H 0 0 0 0 0 0 3.1720 10.5319 2.8863 H 0 0 0 0 0 0 2.7503 11.8833 1.8890 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547905 > -13.4508 > 0.000114563 > 1 > ZINC00547905-333 $$$$ ZINC00547927 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.9968 1.6444 -1.0343 C 0 0 0 0 0 0 1.9568 0.3388 -1.5625 C 0 0 0 0 0 0 1.4710 -0.7346 -0.7793 C 0 0 0 0 0 0 1.0016 -0.4786 0.5264 C 0 0 0 0 0 0 1.0408 0.8260 1.0540 C 0 0 0 0 0 0 1.5419 1.8866 0.2762 C 0 0 0 0 0 0 0.4135 1.1554 2.8186 Br 0 0 0 0 0 0 1.4118 -2.1116 -1.3039 C 0 0 0 0 0 0 2.3683 -2.7396 -1.8988 N 0 0 0 0 0 0 3.5983 -2.1741 -1.9913 N 0 0 0 0 0 0 4.6610 -2.7752 -2.5478 C 0 0 0 0 0 0 4.6331 -3.9027 -3.0391 O 0 0 0 0 0 0 5.9762 -2.0084 -2.5213 C 0 0 0 0 0 0 6.5645 -2.0920 -1.2020 N 0 0 0 0 0 0 7.0286 -3.1329 -0.5002 C 0 0 0 0 0 0 7.4868 -2.7541 0.6782 N 0 0 0 0 0 0 7.2747 -1.3852 0.6798 N 0 0 0 0 0 0 6.7270 -0.9862 -0.4343 N 0 0 0 0 0 0 7.0029 -4.4280 -0.9805 N 0 0 0 0 0 0 2.3682 2.4625 -1.6350 H 0 0 0 0 0 0 2.2852 0.1679 -2.5788 H 0 0 0 0 0 0 0.6164 -1.2824 1.1377 H 0 0 0 0 0 0 1.5687 2.8862 0.6861 H 0 0 0 0 0 0 0.4731 -2.6486 -1.1612 H 0 0 0 0 0 0 3.6958 -1.2676 -1.5555 H 0 0 0 0 0 0 6.6740 -2.4389 -3.2399 H 0 0 0 0 0 0 5.8198 -0.9651 -2.7961 H 0 0 0 0 0 0 6.4114 -4.6660 -1.7688 H 0 0 0 0 0 0 7.2288 -5.1765 -0.3442 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00547927 > -16.162 > 0.000160833 > 1 > ZINC00547927-334 $$$$ ZINC00549787 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.1806 -0.0842 0.8134 C 0 0 0 0 0 0 0.0603 1.2993 0.5851 C 0 0 0 0 0 0 1.1765 2.0443 0.1534 C 0 0 0 0 0 0 2.4108 1.3943 -0.0582 C 0 0 0 0 0 0 2.5377 0.0042 0.1544 C 0 0 0 0 0 0 1.4151 -0.7300 0.6049 C 0 0 0 0 0 0 3.8692 -0.6584 -0.0545 C 0 0 0 0 0 0 4.9214 -0.0468 0.1291 O 0 0 0 0 0 0 3.8298 -1.9165 -0.5133 N 0 0 0 0 0 0 5.0065 -2.6155 -0.7802 N 0 0 0 0 0 0 1.0528 3.5428 -0.0636 C 0 0 0 0 0 0 1.0501 4.2633 1.1985 N 0 0 0 0 0 0 1.8413 4.0509 2.3132 C 0 0 0 0 0 0 1.4687 5.0045 3.2111 C 0 0 0 0 0 0 0.4585 5.7755 2.5830 C 0 0 0 0 0 0 0.2163 5.3239 1.3576 N 0 0 0 0 0 0 2.0072 5.1971 4.5584 N 0 3 0 0 0 0 1.5484 6.1135 5.2304 O 0 0 0 0 0 0 2.8857 4.4284 4.9337 O 0 5 0 0 0 0 -0.6744 -0.6484 1.1579 H 0 0 0 0 0 0 -0.8872 1.7920 0.7548 H 0 0 0 0 0 0 3.2735 1.9609 -0.3826 H 0 0 0 0 0 0 1.4909 -1.7884 0.8082 H 0 0 0 0 0 0 2.9433 -2.3549 -0.7143 H 0 0 0 0 0 0 5.7152 -1.9338 -1.0544 H 0 0 0 0 0 0 5.3360 -3.0480 0.0812 H 0 0 0 0 0 0 1.8770 3.9138 -0.6737 H 0 0 0 0 0 0 0.1307 3.7571 -0.6066 H 0 0 0 0 0 0 2.5752 3.2604 2.3756 H 0 0 0 0 0 0 -0.0885 6.6256 2.9647 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00549787 > 12.5754 > 0.000105317 > 1 > ZINC00549787-335 $$$$ ZINC00557614 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.0478 3.0488 4.7035 C 0 0 0 0 0 0 3.4309 2.9847 4.1583 C 0 0 0 0 0 0 3.7532 3.4003 2.9326 N 0 0 0 0 0 0 5.1046 3.2270 2.6198 C 0 0 0 0 0 0 5.8120 2.6889 3.6686 C 0 0 0 0 0 0 4.8048 2.3563 5.0519 S 0 0 0 0 0 0 5.5944 3.6302 1.3015 C 0 0 0 0 0 0 6.6754 4.5209 1.2016 C 0 0 0 0 0 0 7.1556 4.9536 0.0223 N 0 0 0 0 0 0 6.5305 4.5148 -1.0447 C 0 0 0 0 0 0 5.5100 3.6858 -1.1035 N 0 0 0 0 0 0 5.0288 3.2096 0.0716 C 0 0 0 0 0 0 3.9134 2.2335 -0.0710 C 0 0 0 0 0 0 3.9120 1.0478 0.7026 C 0 0 0 0 0 0 2.8606 0.1147 0.6238 C 0 0 0 0 0 0 1.7836 0.3442 -0.2474 C 0 0 0 0 0 0 1.7720 1.5016 -1.0478 C 0 0 0 0 0 0 2.8290 2.4318 -0.9725 C 0 0 0 0 0 0 2.7859 3.5134 -1.8081 O 0 0 0 0 0 0 0.7665 -0.5622 -0.3144 O 0 0 0 0 0 0 6.9913 4.9686 -2.2332 N 0 0 0 0 0 0 2.0152 2.6275 5.7079 H 0 0 0 0 0 0 1.7122 4.0849 4.7445 H 0 0 0 0 0 0 1.3701 2.4844 4.0629 H 0 0 0 0 0 0 6.8644 2.4513 3.7174 H 0 0 0 0 0 0 7.1675 4.8977 2.0864 H 0 0 0 0 0 0 4.7273 0.8541 1.3825 H 0 0 0 0 0 0 2.8793 -0.7753 1.2361 H 0 0 0 0 0 0 0.9604 1.6862 -1.7358 H 0 0 0 0 0 0 3.6556 3.9057 -1.8604 H 0 0 0 0 0 0 0.0853 -0.3209 -0.9235 H 0 0 0 0 0 0 6.7159 4.4589 -3.0555 H 0 0 0 0 0 0 7.8924 5.4167 -2.2233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00557614 > -95.6235 > 0.000116779 > 1 > ZINC00557614-336 $$$$ ZINC00561357 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.1699 -1.2866 0.8476 C 0 0 0 0 0 0 -1.2479 -2.5132 0.1600 C 0 0 0 0 0 0 -0.1214 -3.0110 -0.5342 C 0 0 0 0 0 0 1.0702 -2.2564 -0.5524 C 0 0 0 0 0 0 1.1493 -1.0190 0.1178 C 0 0 0 0 0 0 0.0268 -0.5457 0.8337 C 0 0 0 0 0 0 2.3470 -0.3043 0.0896 N 0 0 0 0 0 0 2.4378 0.8406 -0.4665 C 0 0 0 0 0 0 1.4429 1.5855 -1.2821 C 0 0 0 0 0 0 0.5726 0.9440 -2.1981 C 0 0 0 0 0 0 -0.3491 1.6866 -2.9638 C 0 0 0 0 0 0 -0.4001 3.0857 -2.8247 C 0 0 0 0 0 0 0.4684 3.7295 -1.9305 C 0 0 0 0 0 0 1.3889 2.9921 -1.1657 C 0 0 0 0 0 0 0.3833 5.0816 -1.8376 O 0 0 0 0 0 0 -1.2751 3.8490 -3.5443 O 0 0 0 0 0 0 -0.1872 -4.3063 -1.2832 C 0 0 0 0 0 0 0.4072 -4.4811 -2.3398 O 0 0 0 0 0 0 -0.8786 -5.2781 -0.7030 N 0 0 0 0 0 0 -2.0283 -0.9093 1.3839 H 0 0 0 0 0 0 -2.1787 -3.0613 0.1614 H 0 0 0 0 0 0 1.9292 -2.6304 -1.0924 H 0 0 0 0 0 0 0.0791 0.3919 1.3680 H 0 0 0 0 0 0 3.3812 1.3772 -0.3351 H 0 0 0 0 0 0 0.6117 -0.1283 -2.3249 H 0 0 0 0 0 0 -1.0031 1.1710 -3.6512 H 0 0 0 0 0 0 2.0463 3.5127 -0.4843 H 0 0 0 0 0 0 -0.3021 5.3340 -2.4465 H 0 0 0 0 0 0 -1.8179 3.3390 -4.1264 H 0 0 0 0 0 0 -1.2911 -5.1222 0.2008 H 0 0 0 0 0 0 -0.9117 -6.1724 -1.1634 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00561357 > -33.8071 > 8.75012e-05 > 1 > ZINC00561357-337 $$$$ ZINC00568641 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.2245 -0.2508 0.0515 C 0 0 0 0 0 0 -0.0729 1.1174 0.2045 C 0 0 0 0 0 0 0.9676 2.0548 0.3308 C 0 0 0 0 0 0 2.3058 1.6234 0.3054 C 0 0 0 0 0 0 2.6074 0.2558 0.1525 C 0 0 0 0 0 0 1.5645 -0.6948 0.0208 C 0 0 0 0 0 0 1.7771 -2.0909 -0.1327 N 0 0 0 0 0 0 2.9031 -2.8004 -0.2884 C 0 0 0 0 0 0 4.0421 -2.3361 -0.3275 O 0 0 0 0 0 0 2.6090 -4.2605 -0.4168 C 0 0 0 0 0 0 3.5047 -5.3091 -0.5717 C 0 0 0 0 0 0 2.7143 -6.4453 -0.6420 N 0 0 0 0 0 0 3.0855 -7.3796 -0.7565 H 0 0 0 0 0 0 1.4392 -6.0763 -0.5331 C 0 0 0 0 0 0 1.2945 -4.7646 -0.3937 N 0 0 0 0 0 0 4.9671 -5.5121 -0.6746 C 0 0 0 0 0 0 5.4121 -6.6515 -0.8290 O 0 0 0 0 0 0 5.7633 -4.4413 -0.5920 N 0 0 0 0 0 0 7.1481 -4.5786 -0.6704 N 0 0 0 0 0 0 0.6811 3.3689 0.4780 F 0 0 0 0 0 0 -0.5894 -0.9550 -0.0439 H 0 0 0 0 0 0 -1.0990 1.4529 0.2257 H 0 0 0 0 0 0 3.1020 2.3460 0.4050 H 0 0 0 0 0 0 3.6474 -0.0313 0.1434 H 0 0 0 0 0 0 0.9661 -2.6982 -0.1500 H 0 0 0 0 0 0 0.6109 -6.7708 -0.5562 H 0 0 0 0 0 0 5.3623 -3.5119 -0.4639 H 0 0 0 0 0 0 7.3676 -5.5606 -0.4982 H 0 0 0 0 0 0 7.4493 -4.3634 -1.6188 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00568641 > -11.0558 > 0.000138515 > 1 > ZINC00568641-338 $$$$ ZINC00568641 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.6035 -0.1238 -0.6555 C 0 0 0 0 0 0 0.4381 1.2711 -0.5499 C 0 0 0 0 0 0 1.2777 2.0203 0.2934 C 0 0 0 0 0 0 2.2821 1.3739 1.0351 C 0 0 0 0 0 0 2.4521 -0.0208 0.9332 C 0 0 0 0 0 0 1.6178 -0.7809 0.0757 C 0 0 0 0 0 0 1.7150 -2.1930 -0.0602 N 0 0 0 0 0 0 2.7846 -2.9748 0.1719 C 0 0 0 0 0 0 3.9092 -2.5676 0.4415 O 0 0 0 0 0 0 2.5519 -4.4483 0.0007 C 0 0 0 0 0 0 3.3831 -5.3967 -0.5455 C 0 0 0 0 0 0 2.7251 -6.5927 -0.4738 N 0 0 0 0 0 0 3.1087 -7.4554 -0.8571 H 0 0 0 0 0 0 1.5453 -6.4247 0.1487 C 0 0 0 0 0 0 4.7069 -5.2866 -1.2494 C 0 0 0 0 0 0 5.0344 -6.2191 -1.9799 O 0 0 0 0 0 0 5.5065 -4.2426 -0.9993 N 0 0 0 0 0 0 6.7749 -4.1717 -1.5751 N 0 0 0 0 0 0 1.1153 3.3586 0.3943 F 0 0 0 0 0 0 -0.0559 -0.6705 -1.3136 H 0 0 0 0 0 0 -0.3325 1.7760 -1.1145 H 0 0 0 0 0 0 2.9206 1.9549 1.6849 H 0 0 0 0 0 0 3.2280 -0.4780 1.5295 H 0 0 0 0 0 0 0.9044 -2.6322 -0.4646 H 0 0 0 0 0 0 0.8261 -7.2008 0.3688 H 0 0 0 0 0 0 5.2252 -3.4928 -0.3672 H 0 0 0 0 0 0 6.9912 -5.0763 -1.9976 H 0 0 0 0 0 0 6.7825 -3.4721 -2.3161 H 0 0 0 0 0 0 1.4347 -5.1140 0.4453 N 0 3 0 0 0 0 0.6720 -4.6921 0.9666 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 29 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00568641 > 29.7764 > 0.000133148 > 1 > ZINC00568641-339 $$$$ ZINC00568641 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.8494 -0.2242 -1.4570 C 0 0 0 0 0 0 1.3746 1.0638 -1.7715 C 0 0 0 0 0 0 0.9683 1.9346 -0.7449 C 0 0 0 0 0 0 1.0393 1.5178 0.5963 C 0 0 0 0 0 0 1.5137 0.2300 0.9145 C 0 0 0 0 0 0 1.9181 -0.6563 -0.1147 C 0 0 0 0 0 0 2.4182 -1.9680 0.1071 N 0 0 0 0 0 0 2.4397 -2.7142 1.2219 C 0 0 0 0 0 0 2.0065 -2.3482 2.3146 O 0 0 0 0 0 0 3.0367 -4.0665 1.1167 C 0 0 0 0 0 0 3.5813 -4.8922 0.1421 C 0 0 0 0 0 0 3.9768 -6.1099 0.7259 N 0 0 0 0 0 0 2.7719 -4.4692 3.1810 H 0 0 0 0 0 0 3.6594 -5.9841 2.0078 C 0 0 0 0 0 0 3.1045 -4.8061 2.2867 N 0 0 0 0 0 0 3.7566 -4.6110 -1.3169 C 0 0 0 0 0 0 3.4460 -3.5462 -1.8546 O 0 0 0 0 0 0 4.2870 -5.6377 -1.9887 N 0 0 0 0 0 0 4.5249 -5.5757 -3.3642 N 0 0 0 0 0 0 0.5127 3.1724 -1.0473 F 0 0 0 0 0 0 2.1588 -0.8804 -2.2584 H 0 0 0 0 0 0 1.3212 1.3881 -2.8000 H 0 0 0 0 0 0 0.7303 2.1903 1.3825 H 0 0 0 0 0 0 1.5606 -0.0465 1.9563 H 0 0 0 0 0 0 2.7881 -2.4337 -0.7190 H 0 0 0 0 0 0 3.8311 -6.7554 2.7456 H 0 0 0 0 0 0 4.5015 -6.4774 -1.4624 H 0 0 0 0 0 0 3.9388 -4.8359 -3.7522 H 0 0 0 0 0 0 5.4954 -5.3112 -3.5236 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00568641 > -3.64664 > 0.00010536 > 1 > ZINC00568641-340 $$$$ ZINC00568646 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.3372 -4.3127 -0.4330 C 0 0 0 0 0 0 6.3081 -3.8949 -1.2985 C 0 0 0 0 0 0 5.5237 -2.7719 -0.9705 C 0 0 0 0 0 0 5.7629 -2.0623 0.2273 C 0 0 0 0 0 0 6.7996 -2.4817 1.0876 C 0 0 0 0 0 0 7.5835 -3.6051 0.7592 C 0 0 0 0 0 0 4.9229 -0.8484 0.5862 C 0 0 0 0 0 0 3.5074 -1.0744 0.3570 N 0 0 0 0 0 0 2.5655 -0.1326 0.3948 C 0 0 0 0 0 0 2.7967 1.0477 0.6473 O 0 0 0 0 0 0 1.2081 -0.6774 0.1014 C 0 0 0 0 0 0 0.0968 0.0401 -0.2935 C 0 0 0 0 0 0 -0.9257 -0.8922 -0.4067 N 0 0 0 0 0 0 -1.8627 -0.7103 -0.7350 H 0 0 0 0 0 0 -0.4141 -2.0864 -0.0994 C 0 0 0 0 0 0 0.8721 -2.0370 0.2228 N 0 0 0 0 0 0 -0.1489 1.4486 -0.6369 C 0 0 0 0 0 0 0.5671 2.0437 -1.4376 O 0 0 0 0 0 0 -1.1872 2.0249 -0.0190 N 0 0 0 0 0 0 -1.5123 3.3534 -0.2805 N 0 0 0 0 0 0 7.9393 -5.1736 -0.6851 H 0 0 0 0 0 0 6.1217 -4.4342 -2.2160 H 0 0 0 0 0 0 4.7424 -2.4541 -1.6463 H 0 0 0 0 0 0 6.9978 -1.9453 2.0045 H 0 0 0 0 0 0 8.3750 -3.9238 1.4221 H 0 0 0 0 0 0 5.2628 -0.0006 -0.0119 H 0 0 0 0 0 0 5.0728 -0.5783 1.6327 H 0 0 0 0 0 0 3.1723 -2.0125 0.1866 H 0 0 0 0 0 0 -0.9842 -3.0047 -0.1228 H 0 0 0 0 0 0 -1.7088 1.5242 0.6845 H 0 0 0 0 0 0 -1.0397 3.9460 0.4002 H 0 0 0 0 0 0 -1.1146 3.5885 -1.1914 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00568646 > -10.2756 > 0.00012805 > 1 > ZINC00568646-341 $$$$ ZINC00568646 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 7.3276 -4.1570 -0.5880 C 0 0 0 0 0 0 6.7173 -3.3840 -1.5945 C 0 0 0 0 0 0 5.9199 -2.2765 -1.2462 C 0 0 0 0 0 0 5.7338 -1.9370 0.1109 C 0 0 0 0 0 0 6.3455 -2.7142 1.1171 C 0 0 0 0 0 0 7.1422 -3.8218 0.7670 C 0 0 0 0 0 0 4.8549 -0.7616 0.4814 C 0 0 0 0 0 0 3.4581 -1.1115 0.2823 N 0 0 0 0 0 0 2.4424 -0.3123 0.6205 C 0 0 0 0 0 0 2.5829 0.7967 1.1212 O 0 0 0 0 0 0 1.0701 -0.8500 0.3471 C 0 0 0 0 0 0 -0.0103 -0.1623 -0.1292 C 0 0 0 0 0 0 -1.0689 -1.0319 -0.1515 N 0 0 0 0 0 0 -1.9898 -0.8171 -0.5246 H 0 0 0 0 0 0 -0.6655 -2.2264 0.3271 C 0 0 0 0 0 0 -0.0201 1.2289 -0.6810 C 0 0 0 0 0 0 0.8115 1.5586 -1.5194 O 0 0 0 0 0 0 -0.9706 2.0468 -0.2099 N 0 0 0 0 0 0 -1.0886 3.3404 -0.7140 N 0 0 0 0 0 0 7.9460 -5.0023 -0.8558 H 0 0 0 0 0 0 6.8702 -3.6375 -2.6342 H 0 0 0 0 0 0 5.4644 -1.6831 -2.0264 H 0 0 0 0 0 0 6.2152 -2.4642 2.1605 H 0 0 0 0 0 0 7.6189 -4.4118 1.5372 H 0 0 0 0 0 0 5.1164 0.0989 -0.1382 H 0 0 0 0 0 0 5.0315 -0.4679 1.5184 H 0 0 0 0 0 0 3.2951 -1.9758 -0.2079 H 0 0 0 0 0 0 -1.2776 -3.1103 0.4354 H 0 0 0 0 0 0 -1.5898 1.7796 0.5413 H 0 0 0 0 0 0 -0.6720 4.0031 -0.0604 H 0 0 0 0 0 0 -0.5480 3.3984 -1.5795 H 0 0 0 0 0 0 0.6425 -2.1185 0.6383 N 0 3 0 0 0 0 1.2202 -2.8402 1.0587 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 32 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00568646 > 24.775 > 0.00012527 > 1 > ZINC00568646-342 $$$$ ZINC00568646 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.2855 -4.2091 -0.8228 C 0 0 0 0 0 0 6.4538 -3.4618 -1.6790 C 0 0 0 0 0 0 5.6951 -2.3916 -1.1663 C 0 0 0 0 0 0 5.7653 -2.0645 0.2050 C 0 0 0 0 0 0 6.6018 -2.8139 1.0589 C 0 0 0 0 0 0 7.3599 -3.8845 0.5455 C 0 0 0 0 0 0 4.9390 -0.9176 0.7553 C 0 0 0 0 0 0 3.5237 -1.1289 0.5047 N 0 0 0 0 0 0 2.5737 -0.2478 0.8280 C 0 0 0 0 0 0 2.8138 0.8247 1.3710 O 0 0 0 0 0 0 1.1986 -0.6374 0.4774 C 0 0 0 0 0 0 0.1128 0.0231 -0.0643 C 0 0 0 0 0 0 -0.9917 -0.8464 -0.1082 N 0 0 0 0 0 0 1.2832 -2.6508 1.2047 H 0 0 0 0 0 0 -0.5334 -1.9849 0.3963 C 0 0 0 0 0 0 0.7512 -1.9223 0.7524 N 0 0 0 0 0 0 0.0812 1.4282 -0.5705 C 0 0 0 0 0 0 1.0751 2.0543 -0.9377 O 0 0 0 0 0 0 -1.1529 1.9429 -0.5891 N 0 0 0 0 0 0 -1.3961 3.2503 -1.0171 N 0 0 0 0 0 0 7.8697 -5.0285 -1.2165 H 0 0 0 0 0 0 6.4016 -3.7068 -2.7302 H 0 0 0 0 0 0 5.0655 -1.8161 -1.8304 H 0 0 0 0 0 0 6.6663 -2.5724 2.1103 H 0 0 0 0 0 0 8.0009 -4.4559 1.2015 H 0 0 0 0 0 0 5.2618 0.0122 0.2825 H 0 0 0 0 0 0 5.1068 -0.8014 1.8275 H 0 0 0 0 0 0 3.2656 -1.9569 -0.0054 H 0 0 0 0 0 0 -1.1447 -2.8683 0.5177 H 0 0 0 0 0 0 -1.9156 1.3449 -0.2978 H 0 0 0 0 0 0 -0.5648 3.8034 -0.8054 H 0 0 0 0 0 0 -1.4991 3.2492 -2.0302 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00568646 > -2.8049 > 0.000135137 > 1 > ZINC00568646-343 $$$$ ZINC00570571 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.1060 -0.1575 -0.2260 C 0 0 0 0 0 0 -0.2478 1.2003 -0.1030 C 0 0 0 0 0 0 0.7393 2.1639 0.1740 C 0 0 0 0 0 0 2.0802 1.7682 0.3311 C 0 0 0 0 0 0 2.4371 0.4111 0.2083 C 0 0 0 0 0 0 1.4502 -0.5632 -0.0801 C 0 0 0 0 0 0 1.7288 -1.9496 -0.2051 N 0 0 0 0 0 0 2.8931 -2.5895 -0.3808 C 0 0 0 0 0 0 3.9932 -2.0533 -0.4987 O 0 0 0 0 0 0 2.6886 -4.0661 -0.4471 C 0 0 0 0 0 0 3.6461 -5.0439 -0.2647 C 0 0 0 0 0 0 2.9867 -6.2499 -0.4598 N 0 0 0 0 0 0 3.3841 -7.1706 -0.3425 H 0 0 0 0 0 0 1.7098 -5.9691 -0.7301 C 0 0 0 0 0 0 1.4519 -4.6670 -0.7433 N 0 0 0 0 0 0 5.0656 -5.0336 0.1200 C 0 0 0 0 0 0 5.4539 -4.4059 1.1012 O 0 0 0 0 0 0 5.8876 -5.7388 -0.6668 N 0 0 0 0 0 0 7.2494 -5.8021 -0.3836 N 0 0 0 0 0 0 0.3045 3.8257 0.3250 Cl 0 0 0 0 0 0 -0.6658 -0.8830 -0.4389 H 0 0 0 0 0 0 -1.2771 1.5052 -0.2203 H 0 0 0 0 0 0 2.8374 2.5067 0.5492 H 0 0 0 0 0 0 3.4740 0.1431 0.3472 H 0 0 0 0 0 0 0.9498 -2.5945 -0.2259 H 0 0 0 0 0 0 0.9569 -6.7246 -0.9070 H 0 0 0 0 0 0 5.5428 -6.1830 -1.5044 H 0 0 0 0 0 0 7.7258 -5.0632 -0.8983 H 0 0 0 0 0 0 7.3633 -5.5819 0.6073 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00570571 > 1.56394 > 9.38967e-05 > 1 > ZINC00570571-344 $$$$ ZINC00570571 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.1022 -0.2857 1.2412 C 0 0 0 0 0 0 1.6988 0.9848 1.6957 C 0 0 0 0 0 0 1.1155 1.9002 0.8010 C 0 0 0 0 0 0 0.9385 1.5447 -0.5485 C 0 0 0 0 0 0 1.3410 0.2745 -1.0057 C 0 0 0 0 0 0 1.9225 -0.6560 -0.1091 C 0 0 0 0 0 0 2.3677 -1.9543 -0.4778 N 0 0 0 0 0 0 2.1803 -2.6497 -1.6098 C 0 0 0 0 0 0 1.5548 -2.2367 -2.5866 O 0 0 0 0 0 0 2.7808 -4.0028 -1.6772 C 0 0 0 0 0 0 3.4917 -4.8694 -0.8575 C 0 0 0 0 0 0 3.7680 -6.0579 -1.5582 N 0 0 0 0 0 0 2.1392 -4.3133 -3.6737 H 0 0 0 0 0 0 3.2208 -5.8758 -2.7530 C 0 0 0 0 0 0 2.6291 -4.6887 -2.8718 N 0 0 0 0 0 0 3.9334 -4.6534 0.5556 C 0 0 0 0 0 0 3.7315 -3.6152 1.1887 O 0 0 0 0 0 0 4.5738 -5.7072 1.0715 N 0 0 0 0 0 0 5.0607 -5.7063 2.3812 N 0 0 0 0 0 0 0.6222 3.4562 1.3572 Cl 0 0 0 0 0 0 2.5498 -0.9767 1.9418 H 0 0 0 0 0 0 1.8370 1.2588 2.7311 H 0 0 0 0 0 0 0.4943 2.2489 -1.2362 H 0 0 0 0 0 0 1.1958 0.0455 -2.0500 H 0 0 0 0 0 0 2.8813 -2.4552 0.2444 H 0 0 0 0 0 0 3.2507 -6.6124 -3.5438 H 0 0 0 0 0 0 4.6843 -6.5214 0.4775 H 0 0 0 0 0 0 6.0452 -5.4455 2.3713 H 0 0 0 0 0 0 4.5592 -4.9870 2.9032 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00570571 > -3.00036 > 0.000139552 > 1 > ZINC00570571-345 $$$$ ZINC00570571 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.6905 -0.1748 0.6489 C 0 0 0 0 0 0 0.5260 1.2236 0.6883 C 0 0 0 0 0 0 1.2703 2.0473 -0.1755 C 0 0 0 0 0 0 2.1779 1.4711 -1.0825 C 0 0 0 0 0 0 2.3459 0.0733 -1.1255 C 0 0 0 0 0 0 1.6088 -0.7619 -0.2494 C 0 0 0 0 0 0 1.7087 -2.1804 -0.2522 N 0 0 0 0 0 0 2.7384 -2.9362 -0.6735 C 0 0 0 0 0 0 3.8285 -2.5045 -1.0320 O 0 0 0 0 0 0 2.5143 -4.4196 -0.6091 C 0 0 0 0 0 0 3.3942 -5.4116 -0.2479 C 0 0 0 0 0 0 2.7223 -6.5976 -0.3506 N 0 0 0 0 0 0 3.1396 -7.4904 -0.0920 H 0 0 0 0 0 0 1.4808 -6.3766 -0.8172 C 0 0 0 0 0 0 4.7902 -5.3626 0.3077 C 0 0 0 0 0 0 5.1908 -6.3562 0.9099 O 0 0 0 0 0 0 5.5649 -4.2988 0.0624 N 0 0 0 0 0 0 6.8911 -4.2774 0.4940 N 0 0 0 0 0 0 1.0653 3.7574 -0.1264 Cl 0 0 0 0 0 0 0.1061 -0.7798 1.3267 H 0 0 0 0 0 0 -0.1715 1.6716 1.3817 H 0 0 0 0 0 0 2.7445 2.1066 -1.7482 H 0 0 0 0 0 0 3.0445 -0.3276 -1.8453 H 0 0 0 0 0 0 0.9457 -2.6555 0.2012 H 0 0 0 0 0 0 0.7348 -7.1311 -1.0223 H 0 0 0 0 0 0 5.2199 -3.4959 -0.4641 H 0 0 0 0 0 0 6.9886 -3.6473 1.2890 H 0 0 0 0 0 0 7.1464 -5.2159 0.8064 H 0 0 0 0 0 0 1.3483 -5.0447 -0.9811 N 0 3 0 0 0 0 0.5348 -4.5793 -1.3724 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 29 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00570571 > 30.4245 > 0.00010963 > 1 > ZINC00570571-346 $$$$ ZINC00570576 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.1745 5.6570 -1.1145 C 0 0 0 0 0 0 5.7235 6.0899 -1.0633 C 0 0 0 0 0 0 5.3743 7.4267 -1.3382 C 0 0 0 0 0 0 4.0257 7.8247 -1.2879 C 0 0 0 0 0 0 3.0219 6.8928 -0.9613 C 0 0 0 0 0 0 3.3625 5.5476 -0.6782 C 0 0 0 0 0 0 4.7182 5.1577 -0.7341 C 0 0 0 0 0 0 2.4169 4.5416 -0.3425 N 0 0 0 0 0 0 1.0937 4.6043 -0.1428 C 0 0 0 0 0 0 0.4035 5.6204 -0.2207 O 0 0 0 0 0 0 0.5337 3.2605 0.1990 C 0 0 0 0 0 0 -0.7860 2.9191 0.4599 C 0 0 0 0 0 0 -0.7574 1.5584 0.7207 N 0 0 0 0 0 0 -1.5795 1.0144 0.9485 H 0 0 0 0 0 0 0.5019 1.1378 0.6155 C 0 0 0 0 0 0 1.3444 2.1137 0.3017 N 0 0 0 0 0 0 -2.1092 3.5787 0.5290 C 0 0 0 0 0 0 -3.1040 2.9136 0.8262 O 0 0 0 0 0 0 -2.1810 4.8861 0.2591 N 0 0 0 0 0 0 -3.4042 5.5530 0.2984 N 0 0 0 0 0 0 7.6256 5.7357 -0.1251 H 0 0 0 0 0 0 7.2606 4.6235 -1.4510 H 0 0 0 0 0 0 7.7448 6.2819 -1.8025 H 0 0 0 0 0 0 6.1361 8.1513 -1.5886 H 0 0 0 0 0 0 3.7576 8.8492 -1.5011 H 0 0 0 0 0 0 2.0007 7.2403 -0.9381 H 0 0 0 0 0 0 4.9957 4.1352 -0.5216 H 0 0 0 0 0 0 2.7576 3.5974 -0.2086 H 0 0 0 0 0 0 0.8055 0.1118 0.7697 H 0 0 0 0 0 0 -1.3375 5.4069 0.0168 H 0 0 0 0 0 0 -4.1387 4.8447 0.2690 H 0 0 0 0 0 0 -3.4878 6.0392 1.1889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00570576 > -6.91334 > 0.00013398 > 1 > ZINC00570576-347 $$$$ ZINC00570576 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.8833 6.3391 0.0198 C 0 0 0 0 0 0 5.5222 6.3364 -0.6473 C 0 0 0 0 0 0 5.2019 7.3303 -1.5926 C 0 0 0 0 0 0 3.9410 7.3279 -2.2163 C 0 0 0 0 0 0 2.9946 6.3360 -1.8977 C 0 0 0 0 0 0 3.3030 5.3380 -0.9412 C 0 0 0 0 0 0 4.5759 5.3408 -0.3294 C 0 0 0 0 0 0 2.4101 4.2898 -0.5889 N 0 0 0 0 0 0 1.0702 4.2712 -0.6968 C 0 0 0 0 0 0 0.3726 5.2272 -1.0179 O 0 0 0 0 0 0 0.4173 2.9765 -0.3084 C 0 0 0 0 0 0 -0.7563 2.7709 0.3762 C 0 0 0 0 0 0 -0.9253 1.4184 0.4803 N 0 0 0 0 0 0 -1.7020 0.9990 0.9889 H 0 0 0 0 0 0 0.0707 0.7859 -0.1646 C 0 0 0 0 0 0 -1.6993 3.7207 1.0607 C 0 0 0 0 0 0 -2.4434 3.2526 1.9198 O 0 0 0 0 0 0 -1.7579 4.9981 0.6649 N 0 0 0 0 0 0 -2.6893 5.8696 1.2293 N 0 0 0 0 0 0 6.8315 5.9155 1.0232 H 0 0 0 0 0 0 7.5927 5.7534 -0.5655 H 0 0 0 0 0 0 7.2713 7.3547 0.1074 H 0 0 0 0 0 0 5.9210 8.0975 -1.8455 H 0 0 0 0 0 0 3.7003 8.0902 -2.9438 H 0 0 0 0 0 0 2.0432 6.3640 -2.4082 H 0 0 0 0 0 0 4.8402 4.5863 0.3973 H 0 0 0 0 0 0 2.8468 3.5104 -0.1259 H 0 0 0 0 0 0 0.1823 -0.2838 -0.2696 H 0 0 0 0 0 0 -1.1479 5.3586 -0.0695 H 0 0 0 0 0 0 -3.3462 5.3242 1.7901 H 0 0 0 0 0 0 -2.2192 6.5266 1.8504 H 0 0 0 0 0 0 0.8945 1.7350 -0.6530 N 0 3 0 0 0 0 1.7104 1.5646 -1.2335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 32 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00570576 > 31.224 > 8.78318e-05 > 1 > ZINC00570576-348 $$$$ ZINC00570576 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.1635 5.8159 0.3949 C 0 0 0 0 0 0 5.8516 6.1543 -0.2833 C 0 0 0 0 0 0 5.7138 7.3652 -0.9902 C 0 0 0 0 0 0 4.4928 7.6788 -1.6154 C 0 0 0 0 0 0 3.4053 6.7883 -1.5344 C 0 0 0 0 0 0 3.5293 5.5743 -0.8167 C 0 0 0 0 0 0 4.7613 5.2637 -0.2009 C 0 0 0 0 0 0 2.4862 4.6149 -0.7084 N 0 0 0 0 0 0 1.1659 4.7670 -0.9033 C 0 0 0 0 0 0 0.6032 5.8268 -1.1570 O 0 0 0 0 0 0 0.3822 3.5306 -0.7563 C 0 0 0 0 0 0 -0.7662 3.1887 -0.0695 C 0 0 0 0 0 0 -1.1102 1.8575 -0.3639 N 0 0 0 0 0 0 1.4990 2.3254 -2.1327 H 0 0 0 0 0 0 -0.1698 1.4542 -1.2089 C 0 0 0 0 0 0 0.7388 2.3959 -1.4721 N 0 0 0 0 0 0 -1.5330 4.0559 0.8744 C 0 0 0 0 0 0 -1.0563 5.0263 1.4617 O 0 0 0 0 0 0 -2.8033 3.6647 1.0214 N 0 0 0 0 0 0 -3.6914 4.3537 1.8509 N 0 0 0 0 0 0 7.1494 6.1567 1.4304 H 0 0 0 0 0 0 7.3397 4.7400 0.3888 H 0 0 0 0 0 0 8.0009 6.2959 -0.1126 H 0 0 0 0 0 0 6.5402 8.0587 -1.0557 H 0 0 0 0 0 0 4.3864 8.6061 -2.1591 H 0 0 0 0 0 0 2.4861 7.0579 -2.0329 H 0 0 0 0 0 0 4.8755 4.3412 0.3492 H 0 0 0 0 0 0 2.7561 3.7111 -0.3595 H 0 0 0 0 0 0 -0.1524 0.4671 -1.6496 H 0 0 0 0 0 0 -3.1018 2.8378 0.5203 H 0 0 0 0 0 0 -3.5743 4.0190 2.8055 H 0 0 0 0 0 0 -3.4172 5.3369 1.8476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00570576 > 13.6908 > 0.000136928 > 1 > ZINC00570576-349 $$$$ ZINC00570578 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.9358 10.0287 -0.1566 C 0 0 0 0 0 0 3.8931 9.0669 -0.0969 O 0 0 0 0 0 0 4.2271 7.7346 -0.2094 C 0 0 0 0 0 0 5.5490 7.2587 -0.3884 C 0 0 0 0 0 0 5.7966 5.8777 -0.4958 C 0 0 0 0 0 0 4.7331 4.9597 -0.4253 C 0 0 0 0 0 0 3.4098 5.4121 -0.2451 C 0 0 0 0 0 0 3.1696 6.8046 -0.1400 C 0 0 0 0 0 0 2.3934 4.4197 -0.1871 N 0 0 0 0 0 0 1.0743 4.5172 0.0259 C 0 0 0 0 0 0 0.4546 5.5615 0.2242 O 0 0 0 0 0 0 0.4212 3.1725 -0.0030 C 0 0 0 0 0 0 -0.9202 2.8634 0.1730 C 0 0 0 0 0 0 -0.9878 1.4850 0.0470 N 0 0 0 0 0 0 -1.8476 0.9572 0.1248 H 0 0 0 0 0 0 0.2403 1.0245 -0.1844 C 0 0 0 0 0 0 1.1503 1.9891 -0.2291 N 0 0 0 0 0 0 -2.1956 3.5679 0.4337 C 0 0 0 0 0 0 -3.2437 2.9213 0.4960 O 0 0 0 0 0 0 -2.1652 4.8937 0.6025 N 0 0 0 0 0 0 -3.3363 5.6026 0.8644 N 0 0 0 0 0 0 4.5106 11.0266 -0.0500 H 0 0 0 0 0 0 5.6542 9.8887 0.6522 H 0 0 0 0 0 0 5.4565 9.9933 -1.1145 H 0 0 0 0 0 0 6.3901 7.9323 -0.4473 H 0 0 0 0 0 0 6.8071 5.5215 -0.6329 H 0 0 0 0 0 0 4.9452 3.9034 -0.5102 H 0 0 0 0 0 0 2.1742 7.1982 -0.0058 H 0 0 0 0 0 0 2.6656 3.4524 -0.3142 H 0 0 0 0 0 0 0.4710 -0.0227 -0.3220 H 0 0 0 0 0 0 -1.2804 5.3989 0.5434 H 0 0 0 0 0 0 -3.6610 6.0365 0.0026 H 0 0 0 0 0 0 -4.0449 4.9259 1.1506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00570578 > -2.59942 > 0.000116326 > 1 > ZINC00570578-350 $$$$ ZINC00570578 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.9904 9.8356 0.8408 C 0 0 0 0 0 0 4.0807 8.7618 1.0367 O 0 0 0 0 0 0 4.2108 7.6440 0.2429 C 0 0 0 0 0 0 5.2206 7.4727 -0.7347 C 0 0 0 0 0 0 5.2808 6.2875 -1.4914 C 0 0 0 0 0 0 4.3366 5.2647 -1.2862 C 0 0 0 0 0 0 3.3145 5.4238 -0.3273 C 0 0 0 0 0 0 3.2690 6.6142 0.4388 C 0 0 0 0 0 0 2.4050 4.3455 -0.1466 N 0 0 0 0 0 0 1.1506 4.4000 0.3345 C 0 0 0 0 0 0 0.5335 5.4307 0.5792 O 0 0 0 0 0 0 0.4663 3.0733 0.4912 C 0 0 0 0 0 0 -0.8430 2.7407 0.2395 C 0 0 0 0 0 0 -0.9822 1.4146 0.5402 N 0 0 0 0 0 0 -1.8534 0.9065 0.3956 H 0 0 0 0 0 0 0.1775 0.9347 1.0227 C 0 0 0 0 0 0 -1.9753 3.5151 -0.3755 C 0 0 0 0 0 0 -2.9079 2.8681 -0.8471 O 0 0 0 0 0 0 -1.9739 4.8525 -0.3162 N 0 0 0 0 0 0 -3.0598 5.5810 -0.8016 N 0 0 0 0 0 0 4.7447 10.6453 1.5279 H 0 0 0 0 0 0 6.0176 9.5309 1.0458 H 0 0 0 0 0 0 4.9263 10.2336 -0.1728 H 0 0 0 0 0 0 5.9632 8.2344 -0.9204 H 0 0 0 0 0 0 6.0576 6.1666 -2.2332 H 0 0 0 0 0 0 4.4084 4.3676 -1.8842 H 0 0 0 0 0 0 2.5172 6.7680 1.1988 H 0 0 0 0 0 0 2.7248 3.4615 -0.5060 H 0 0 0 0 0 0 0.3546 -0.0744 1.3663 H 0 0 0 0 0 0 -1.1999 5.3685 0.1037 H 0 0 0 0 0 0 -2.8041 6.0506 -1.6692 H 0 0 0 0 0 0 -3.8203 4.9314 -1.0091 H 0 0 0 0 0 0 1.0678 1.9470 0.9987 N 0 3 0 0 0 0 2.0185 1.9035 1.3536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 33 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00570578 > 35.6937 > 0.000138013 > 1 > ZINC00570578-351 $$$$ ZINC00570578 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.5666 9.8670 -0.0690 C 0 0 0 0 0 0 4.6086 8.9159 0.3706 O 0 0 0 0 0 0 4.5547 7.6989 -0.2736 C 0 0 0 0 0 0 5.4435 7.3044 -1.3035 C 0 0 0 0 0 0 5.3220 6.0345 -1.8982 C 0 0 0 0 0 0 4.3149 5.1474 -1.4762 C 0 0 0 0 0 0 3.4123 5.5267 -0.4615 C 0 0 0 0 0 0 3.5481 6.8020 0.1390 C 0 0 0 0 0 0 2.4347 4.5745 -0.0641 N 0 0 0 0 0 0 1.2551 4.7817 0.5431 C 0 0 0 0 0 0 0.7786 5.8803 0.8075 O 0 0 0 0 0 0 0.5086 3.5553 0.8613 C 0 0 0 0 0 0 -0.7833 3.1235 0.6351 C 0 0 0 0 0 0 -0.9739 1.8730 1.2489 N 0 0 0 0 0 0 2.0383 2.5863 2.0073 H 0 0 0 0 0 0 0.1955 1.6033 1.8153 C 0 0 0 0 0 0 1.1085 2.5564 1.6153 N 0 0 0 0 0 0 -1.8320 3.8298 -0.1595 C 0 0 0 0 0 0 -1.5915 4.6753 -1.0207 O 0 0 0 0 0 0 -3.0721 3.4453 0.1602 N 0 0 0 0 0 0 -4.1930 3.9945 -0.4670 N 0 0 0 0 0 0 5.4588 10.7813 0.5144 H 0 0 0 0 0 0 6.5846 9.5026 0.0748 H 0 0 0 0 0 0 5.4188 10.1264 -1.1182 H 0 0 0 0 0 0 6.2290 7.9567 -1.6530 H 0 0 0 0 0 0 6.0044 5.7411 -2.6824 H 0 0 0 0 0 0 4.2375 4.1787 -1.9481 H 0 0 0 0 0 0 2.8848 7.1169 0.9310 H 0 0 0 0 0 0 2.5970 3.6245 -0.3529 H 0 0 0 0 0 0 0.3824 0.7086 2.3928 H 0 0 0 0 0 0 -3.1737 2.7086 0.8466 H 0 0 0 0 0 0 -4.5030 4.8049 0.0663 H 0 0 0 0 0 0 -3.8957 4.3389 -1.3807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00570578 > 18.1343 > 0.000105424 > 1 > ZINC00570578-352 $$$$ ZINC00570579 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 7.7259 8.0729 -1.1178 C 0 0 0 0 0 0 6.3594 8.4480 -1.0271 O 0 0 0 0 0 0 5.4243 7.4560 -0.8309 C 0 0 0 0 0 0 4.0775 7.8567 -0.7448 C 0 0 0 0 0 0 3.0508 6.9143 -0.5451 C 0 0 0 0 0 0 3.3599 5.5387 -0.4253 C 0 0 0 0 0 0 4.7079 5.1339 -0.5137 C 0 0 0 0 0 0 5.7325 6.0791 -0.7134 C 0 0 0 0 0 0 2.3911 4.5189 -0.2259 N 0 0 0 0 0 0 1.0654 4.5840 -0.0428 C 0 0 0 0 0 0 0.3953 5.6158 -0.0131 O 0 0 0 0 0 0 0.4758 3.2208 0.1292 C 0 0 0 0 0 0 -0.8542 2.8767 0.3259 C 0 0 0 0 0 0 -0.8537 1.4945 0.4255 N 0 0 0 0 0 0 -1.6893 0.9434 0.5739 H 0 0 0 0 0 0 0.4000 1.0651 0.2927 C 0 0 0 0 0 0 1.2649 2.0546 0.1098 N 0 0 0 0 0 0 -2.1669 3.5491 0.4497 C 0 0 0 0 0 0 -3.1782 2.8729 0.6506 O 0 0 0 0 0 0 -2.2113 4.8801 0.3333 N 0 0 0 0 0 0 -3.4236 5.5610 0.4295 N 0 0 0 0 0 0 8.0696 7.5939 -0.2000 H 0 0 0 0 0 0 7.9008 7.4053 -1.9626 H 0 0 0 0 0 0 8.3339 8.9643 -1.2714 H 0 0 0 0 0 0 3.8288 8.9040 -0.8344 H 0 0 0 0 0 0 2.0372 7.2799 -0.4907 H 0 0 0 0 0 0 4.9714 4.0896 -0.4276 H 0 0 0 0 0 0 6.7484 5.7209 -0.7732 H 0 0 0 0 0 0 2.7104 3.5580 -0.1989 H 0 0 0 0 0 0 0.6829 0.0223 0.3303 H 0 0 0 0 0 0 -1.3549 5.4098 0.1677 H 0 0 0 0 0 0 -4.1694 4.8750 0.3062 H 0 0 0 0 0 0 -3.5156 5.9430 1.3686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00570579 > -8.06091 > 7.55877e-05 > 1 > ZINC00570579-353 $$$$ ZINC00570579 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 7.4052 8.4270 -0.5452 C 0 0 0 0 0 0 6.1684 8.4223 -1.2437 O 0 0 0 0 0 0 5.2837 7.3962 -1.0005 C 0 0 0 0 0 0 4.0562 7.4392 -1.6877 C 0 0 0 0 0 0 3.0872 6.4352 -1.5050 C 0 0 0 0 0 0 3.3322 5.3632 -0.6146 C 0 0 0 0 0 0 4.5669 5.3088 0.0661 C 0 0 0 0 0 0 5.5332 6.3167 -0.1193 C 0 0 0 0 0 0 2.4132 4.3002 -0.3994 N 0 0 0 0 0 0 1.0800 4.3127 -0.5747 C 0 0 0 0 0 0 0.4124 5.3057 -0.8423 O 0 0 0 0 0 0 0.3909 3.0004 -0.3369 C 0 0 0 0 0 0 -0.8174 2.7561 0.2703 C 0 0 0 0 0 0 -1.0114 1.4033 0.2423 N 0 0 0 0 0 0 -1.8180 0.9544 0.6735 H 0 0 0 0 0 0 0.0046 0.8129 -0.4112 C 0 0 0 0 0 0 -1.7779 3.6580 0.9943 C 0 0 0 0 0 0 -2.5662 3.1289 1.7748 O 0 0 0 0 0 0 -1.8019 4.9660 0.7105 N 0 0 0 0 0 0 -2.7472 5.8000 1.3074 N 0 0 0 0 0 0 7.2541 8.4757 0.5340 H 0 0 0 0 0 0 8.0040 7.5483 -0.7882 H 0 0 0 0 0 0 7.9792 9.3066 -0.8367 H 0 0 0 0 0 0 3.8591 8.2571 -2.3662 H 0 0 0 0 0 0 2.1683 6.5142 -2.0670 H 0 0 0 0 0 0 4.7922 4.5020 0.7479 H 0 0 0 0 0 0 6.4617 6.2414 0.4263 H 0 0 0 0 0 0 2.8161 3.4759 0.0142 H 0 0 0 0 0 0 0.1046 -0.2448 -0.6090 H 0 0 0 0 0 0 -1.1549 5.3794 0.0384 H 0 0 0 0 0 0 -3.4363 5.2187 1.7877 H 0 0 0 0 0 0 -2.2982 6.3923 2.0047 H 0 0 0 0 0 0 0.8651 1.7862 -0.7718 N 0 3 0 0 0 0 1.7044 1.6531 -1.3281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 33 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00570579 > 31.1622 > 6.04712e-05 > 1 > ZINC00570579-354 $$$$ ZINC00570579 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 7.8740 8.0972 -0.0693 C 0 0 0 0 0 0 6.6736 8.3251 -0.7925 O 0 0 0 0 0 0 5.6688 7.3878 -0.6976 C 0 0 0 0 0 0 4.4728 7.6622 -1.3880 C 0 0 0 0 0 0 3.3906 6.7628 -1.3493 C 0 0 0 0 0 0 3.4873 5.5632 -0.6062 C 0 0 0 0 0 0 4.6877 5.2792 0.0775 C 0 0 0 0 0 0 5.7681 6.1818 0.0380 C 0 0 0 0 0 0 2.4497 4.5946 -0.5397 N 0 0 0 0 0 0 1.1365 4.7417 -0.7803 C 0 0 0 0 0 0 0.5797 5.7998 -1.0531 O 0 0 0 0 0 0 0.3528 3.5027 -0.6628 C 0 0 0 0 0 0 -0.7993 3.1477 0.0106 C 0 0 0 0 0 0 -1.1432 1.8238 -0.3146 N 0 0 0 0 0 0 1.4778 2.3256 -2.0567 H 0 0 0 0 0 0 -0.1979 1.4371 -1.1619 C 0 0 0 0 0 0 0.7132 2.3833 -1.3999 N 0 0 0 0 0 0 -1.5694 3.9971 0.9677 C 0 0 0 0 0 0 -1.0972 4.9633 1.5656 O 0 0 0 0 0 0 -2.8368 3.5964 1.1132 N 0 0 0 0 0 0 -3.7228 4.2649 1.9614 N 0 0 0 0 0 0 7.6861 8.0256 1.0029 H 0 0 0 0 0 0 8.3787 7.1923 -0.4102 H 0 0 0 0 0 0 8.5542 8.9336 -0.2292 H 0 0 0 0 0 0 4.3839 8.5772 -1.9551 H 0 0 0 0 0 0 2.4973 7.0147 -1.9013 H 0 0 0 0 0 0 4.7907 4.3686 0.6490 H 0 0 0 0 0 0 6.6638 5.9255 0.5821 H 0 0 0 0 0 0 2.7102 3.6912 -0.1818 H 0 0 0 0 0 0 -0.1787 0.4594 -1.6230 H 0 0 0 0 0 0 -3.1259 2.7621 0.6185 H 0 0 0 0 0 0 -3.1667 4.7431 2.6714 H 0 0 0 0 0 0 -4.2048 4.9871 1.4292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00570579 > 12.5355 > 9.27956e-05 > 1 > ZINC00570579-355 $$$$ ZINC00570580 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.4779 2.0225 -0.8668 C 0 0 0 0 0 0 -0.5659 1.0730 -0.7088 O 0 0 0 0 0 0 -0.2270 -0.2605 -0.5906 C 0 0 0 0 0 0 1.1066 -0.7402 -0.6164 C 0 0 0 0 0 0 1.3728 -2.1164 -0.4902 C 0 0 0 0 0 0 0.3128 -3.0272 -0.3376 C 0 0 0 0 0 0 -1.0151 -2.5638 -0.3104 C 0 0 0 0 0 0 -1.2895 -1.1802 -0.4358 C 0 0 0 0 0 0 -2.5950 -0.6237 -0.4204 N 0 0 0 0 0 0 -3.7992 -1.1887 -0.2753 C 0 0 0 0 0 0 -4.0074 -2.3917 -0.1166 O 0 0 0 0 0 0 -4.8957 -0.1721 -0.3275 C 0 0 0 0 0 0 -6.2648 -0.3780 -0.2251 C 0 0 0 0 0 0 -6.8250 0.8850 -0.3335 N 0 0 0 0 0 0 -7.8203 1.0617 -0.2944 H 0 0 0 0 0 0 -5.8404 1.7677 -0.4912 C 0 0 0 0 0 0 -4.6410 1.2018 -0.4975 N 0 0 0 0 0 0 -7.2063 -1.5051 -0.0414 C 0 0 0 0 0 0 -8.4169 -1.2802 0.0271 O 0 0 0 0 0 0 -6.7065 -2.7422 0.0395 N 0 0 0 0 0 0 -7.5499 -3.8401 0.2014 N 0 0 0 0 0 0 0.0466 3.0204 -0.9457 H 0 0 0 0 0 0 1.1510 2.0219 -0.0084 H 0 0 0 0 0 0 1.0502 1.8384 -1.7770 H 0 0 0 0 0 0 1.9459 -0.0724 -0.7322 H 0 0 0 0 0 0 2.3923 -2.4737 -0.5111 H 0 0 0 0 0 0 0.5159 -4.0842 -0.2414 H 0 0 0 0 0 0 -1.8019 -3.2925 -0.1930 H 0 0 0 0 0 0 -2.6484 0.3827 -0.5329 H 0 0 0 0 0 0 -6.0007 2.8311 -0.6016 H 0 0 0 0 0 0 -5.6988 -2.8922 -0.0210 H 0 0 0 0 0 0 -7.5689 -4.1004 1.1853 H 0 0 0 0 0 0 -8.4923 -3.5400 -0.0512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00570580 > -12.4533 > 9.98443e-05 > 1 > ZINC00570580-356 $$$$ ZINC00570580 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.4412 1.8811 0.1026 C 0 0 0 0 0 0 -0.6235 0.9990 -0.2328 O 0 0 0 0 0 0 -0.3133 -0.3292 -0.4587 C 0 0 0 0 0 0 1.0042 -0.8505 -0.4437 C 0 0 0 0 0 0 1.2320 -2.2166 -0.6941 C 0 0 0 0 0 0 0.1513 -3.0742 -0.9647 C 0 0 0 0 0 0 -1.1617 -2.5696 -0.9827 C 0 0 0 0 0 0 -1.3959 -1.1974 -0.7237 C 0 0 0 0 0 0 -2.6742 -0.5823 -0.7205 N 0 0 0 0 0 0 -3.8953 -1.1253 -0.8371 C 0 0 0 0 0 0 -4.1395 -2.3260 -0.8767 O 0 0 0 0 0 0 -5.0228 -0.1332 -0.8559 C 0 0 0 0 0 0 -6.2858 -0.2424 -0.3241 C 0 0 0 0 0 0 -6.9349 0.9297 -0.5955 N 0 0 0 0 0 0 -7.8791 1.1236 -0.2658 H 0 0 0 0 0 0 -6.1362 1.7348 -1.3176 C 0 0 0 0 0 0 -6.9322 -1.2977 0.5298 C 0 0 0 0 0 0 -7.9307 -0.9704 1.1678 O 0 0 0 0 0 0 -6.4633 -2.5510 0.5070 N 0 0 0 0 0 0 -7.1055 -3.5586 1.2267 N 0 0 0 0 0 0 0.0425 2.8794 0.2825 H 0 0 0 0 0 0 0.9523 1.5636 1.0129 H 0 0 0 0 0 0 1.1662 1.9591 -0.7089 H 0 0 0 0 0 0 1.8623 -0.2265 -0.2449 H 0 0 0 0 0 0 2.2400 -2.6077 -0.6808 H 0 0 0 0 0 0 0.3303 -4.1226 -1.1596 H 0 0 0 0 0 0 -1.9612 -3.2615 -1.1996 H 0 0 0 0 0 0 -2.6061 0.4088 -0.5474 H 0 0 0 0 0 0 -6.3914 2.7160 -1.6913 H 0 0 0 0 0 0 -5.6450 -2.8040 -0.0479 H 0 0 0 0 0 0 -6.5539 -3.8048 2.0474 H 0 0 0 0 0 0 -8.0057 -3.2016 1.5517 H 0 0 0 0 0 0 -4.9647 1.0889 -1.4821 N 0 3 0 0 0 0 -4.1747 1.4296 -2.0219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 33 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00570580 > 21.9505 > 8.73898e-05 > 1 > ZINC00570580-357 $$$$ ZINC00570580 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.3496 2.1868 -0.1500 C 0 0 0 0 0 0 -0.5862 1.1369 -0.3500 O 0 0 0 0 0 0 -0.1320 -0.1656 -0.2632 C 0 0 0 0 0 0 1.2265 -0.5161 -0.0606 C 0 0 0 0 0 0 1.6115 -1.8678 0.0138 C 0 0 0 0 0 0 0.6466 -2.8826 -0.1121 C 0 0 0 0 0 0 -0.7047 -2.5480 -0.3141 C 0 0 0 0 0 0 -1.0976 -1.1901 -0.3926 C 0 0 0 0 0 0 -2.4335 -0.7526 -0.5888 N 0 0 0 0 0 0 -3.5563 -1.4475 -0.8265 C 0 0 0 0 0 0 -3.6402 -2.6703 -0.8692 O 0 0 0 0 0 0 -4.7543 -0.6169 -1.0337 C 0 0 0 0 0 0 -6.0598 -0.6715 -0.5853 C 0 0 0 0 0 0 -6.8049 0.3610 -1.1827 N 0 0 0 0 0 0 -3.9069 0.7534 -2.4482 H 0 0 0 0 0 0 -5.9299 0.9945 -1.9532 C 0 0 0 0 0 0 -4.7056 0.4659 -1.9018 N 0 0 0 0 0 0 -6.6275 -1.6385 0.4021 C 0 0 0 0 0 0 -5.9573 -2.2657 1.2217 O 0 0 0 0 0 0 -7.9563 -1.7541 0.3067 N 0 0 0 0 0 0 -8.6785 -2.6127 1.1391 N 0 0 0 0 0 0 -0.1653 3.1454 -0.2133 H 0 0 0 0 0 0 0.8126 2.1269 0.8360 H 0 0 0 0 0 0 1.1263 2.1797 -0.9159 H 0 0 0 0 0 0 1.9962 0.2330 0.0408 H 0 0 0 0 0 0 2.6487 -2.1272 0.1697 H 0 0 0 0 0 0 0.9390 -3.9211 -0.0515 H 0 0 0 0 0 0 -1.4188 -3.3527 -0.3992 H 0 0 0 0 0 0 -2.5397 0.2472 -0.5244 H 0 0 0 0 0 0 -6.1888 1.8434 -2.5705 H 0 0 0 0 0 0 -8.4316 -1.1622 -0.3626 H 0 0 0 0 0 0 -8.7327 -3.5285 0.6968 H 0 0 0 0 0 0 -8.1400 -2.7320 1.9980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00570580 > 7.28582 > 0.000126019 > 1 > ZINC00570580-358 $$$$ ZINC00570581 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.1093 -0.1554 -0.2283 C 0 0 0 0 0 0 -0.2430 1.2028 -0.1057 C 0 0 0 0 0 0 0.7448 2.1651 0.1718 C 0 0 0 0 0 0 2.0850 1.7684 0.3301 C 0 0 0 0 0 0 2.4408 0.4110 0.2078 C 0 0 0 0 0 0 1.4530 -0.5624 -0.0814 C 0 0 0 0 0 0 1.7305 -1.9490 -0.2060 N 0 0 0 0 0 0 2.8944 -2.5894 -0.3830 C 0 0 0 0 0 0 3.9943 -2.0534 -0.5028 O 0 0 0 0 0 0 2.6892 -4.0660 -0.4480 C 0 0 0 0 0 0 3.6462 -5.0441 -0.2649 C 0 0 0 0 0 0 2.9861 -6.2499 -0.4590 N 0 0 0 0 0 0 3.3829 -7.1707 -0.3410 H 0 0 0 0 0 0 1.7093 -5.9686 -0.7293 C 0 0 0 0 0 0 1.4521 -4.6664 -0.7434 N 0 0 0 0 0 0 5.0658 -5.0341 0.1196 C 0 0 0 0 0 0 5.4549 -4.4026 1.0981 O 0 0 0 0 0 0 5.8870 -5.7435 -0.6642 N 0 0 0 0 0 0 7.2487 -5.8075 -0.3805 N 0 0 0 0 0 0 0.2668 3.9985 0.3377 Br 0 0 0 0 0 0 -0.6631 -0.8801 -0.4417 H 0 0 0 0 0 0 -1.2716 1.5100 -0.2237 H 0 0 0 0 0 0 2.8419 2.5071 0.5487 H 0 0 0 0 0 0 3.4773 0.1419 0.3476 H 0 0 0 0 0 0 0.9513 -2.5937 -0.2257 H 0 0 0 0 0 0 0.9560 -6.7239 -0.9055 H 0 0 0 0 0 0 5.5418 -6.1909 -1.5000 H 0 0 0 0 0 0 7.7261 -5.0712 -0.8980 H 0 0 0 0 0 0 7.3628 -5.5836 0.6095 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00570581 > 1.32638 > 0.000116946 > 1 > ZINC00570581-359 $$$$ ZINC00570581 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.6898 -0.1764 0.6482 C 0 0 0 0 0 0 0.5254 1.2220 0.6876 C 0 0 0 0 0 0 1.2689 2.0456 -0.1767 C 0 0 0 0 0 0 2.1757 1.4697 -1.0844 C 0 0 0 0 0 0 2.3439 0.0719 -1.1276 C 0 0 0 0 0 0 1.6076 -0.7635 -0.2508 C 0 0 0 0 0 0 1.7081 -2.1820 -0.2536 N 0 0 0 0 0 0 2.7387 -2.9371 -0.6741 C 0 0 0 0 0 0 3.8284 -2.5041 -1.0322 O 0 0 0 0 0 0 2.5163 -4.4208 -0.6092 C 0 0 0 0 0 0 3.3972 -5.4115 -0.2470 C 0 0 0 0 0 0 2.7269 -6.5984 -0.3497 N 0 0 0 0 0 0 3.1452 -7.4906 -0.0904 H 0 0 0 0 0 0 1.4855 -6.3792 -0.8174 C 0 0 0 0 0 0 4.7927 -5.3604 0.3097 C 0 0 0 0 0 0 5.1939 -6.3531 0.9131 O 0 0 0 0 0 0 5.5665 -4.2961 0.0640 N 0 0 0 0 0 0 6.8923 -4.2729 0.4966 N 0 0 0 0 0 0 1.0422 3.9317 -0.1225 Br 0 0 0 0 0 0 0.1060 -0.7814 1.3266 H 0 0 0 0 0 0 -0.1713 1.6710 1.3811 H 0 0 0 0 0 0 2.7412 2.1063 -1.7500 H 0 0 0 0 0 0 3.0420 -0.3289 -1.8479 H 0 0 0 0 0 0 0.9452 -2.6577 0.1994 H 0 0 0 0 0 0 0.7407 -7.1349 -1.0228 H 0 0 0 0 0 0 5.2211 -3.4941 -0.4636 H 0 0 0 0 0 0 6.9883 -3.6433 1.2921 H 0 0 0 0 0 0 7.1489 -5.2112 0.8085 H 0 0 0 0 0 0 1.3514 -5.0476 -0.9819 N 0 3 0 0 0 0 0.5376 -4.5836 -1.3742 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 29 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00570581 > 30.5353 > 9.78004e-05 > 1 > ZINC00570581-360 $$$$ ZINC00570581 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.0703 -0.2937 1.2376 C 0 0 0 0 0 0 1.6650 0.9774 1.6883 C 0 0 0 0 0 0 1.1373 1.9116 0.7788 C 0 0 0 0 0 0 1.0180 1.5747 -0.5816 C 0 0 0 0 0 0 1.4226 0.3040 -1.0353 C 0 0 0 0 0 0 1.9480 -0.6456 -0.1240 C 0 0 0 0 0 0 2.3909 -1.9460 -0.4879 N 0 0 0 0 0 0 2.2422 -2.6265 -1.6346 C 0 0 0 0 0 0 1.6648 -2.1939 -2.6322 O 0 0 0 0 0 0 2.8262 -3.9873 -1.6917 C 0 0 0 0 0 0 3.4886 -4.8729 -0.8519 C 0 0 0 0 0 0 3.7786 -6.0575 -1.5537 N 0 0 0 0 0 0 2.2679 -4.2669 -3.7176 H 0 0 0 0 0 0 3.2866 -5.8546 -2.7688 C 0 0 0 0 0 0 2.7172 -4.6579 -2.8996 N 0 0 0 0 0 0 3.8711 -4.6788 0.5814 C 0 0 0 0 0 0 3.6565 -3.6446 1.2169 O 0 0 0 0 0 0 4.4733 -5.7474 1.1127 N 0 0 0 0 0 0 4.9024 -5.7679 2.4423 N 0 0 0 0 0 0 0.5907 3.6287 1.3874 Br 0 0 0 0 0 0 2.4749 -0.9995 1.9496 H 0 0 0 0 0 0 1.7584 1.2385 2.7319 H 0 0 0 0 0 0 0.6166 2.2944 -1.2795 H 0 0 0 0 0 0 1.3229 0.0893 -2.0880 H 0 0 0 0 0 0 2.8655 -2.4623 0.2500 H 0 0 0 0 0 0 3.3406 -6.5828 -3.5660 H 0 0 0 0 0 0 4.5981 -6.5567 0.5148 H 0 0 0 0 0 0 5.8904 -5.5232 2.4782 H 0 0 0 0 0 0 4.3900 -5.0459 2.9498 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00570581 > -3.25367 > 0.000126178 > 1 > ZINC00570581-361 $$$$ ZINC00583615 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.9068 -1.4470 -4.9713 C 0 0 0 0 0 0 3.6903 -0.7629 -4.3833 C 0 0 0 0 0 0 2.7032 -0.2179 -5.2291 C 0 0 0 0 0 0 1.5760 0.4196 -4.6774 C 0 0 0 0 0 0 1.4308 0.5113 -3.2803 C 0 0 0 0 0 0 2.4133 -0.0368 -2.4267 C 0 0 0 0 0 0 3.5425 -0.6730 -2.9845 C 0 0 0 0 0 0 2.2526 0.0545 -0.9135 C 0 0 1 0 0 0 3.0994 -0.4470 -0.4427 H 0 0 0 0 0 0 2.2501 1.4892 -0.3988 C 0 0 0 0 0 0 3.4622 2.3092 -0.5530 C 0 0 0 0 0 0 4.5282 1.9388 -1.0405 O 0 0 0 0 0 0 3.3652 3.6110 -0.0634 N 0 0 0 0 0 0 4.1758 4.2011 -0.1671 H 0 0 0 0 0 0 2.2509 4.1543 0.5548 C 0 0 0 0 0 0 2.2323 5.3095 0.9590 O 0 0 0 0 0 0 1.1549 3.3185 0.7050 N 0 0 0 0 0 0 0.3451 3.7064 1.1658 H 0 0 0 0 0 0 1.1731 2.0202 0.2436 C 0 0 0 0 0 0 0.0346 1.2886 0.4896 O 0 0 0 0 0 0 -0.0030 -0.0541 0.1999 C 0 0 0 0 0 0 1.0066 -0.6783 -0.4477 C 0 0 0 0 0 0 0.9701 -2.0817 -0.7142 C 0 0 0 0 0 0 0.9099 -3.2261 -0.8830 N 0 0 0 0 0 0 -1.1689 -0.6502 0.6452 N 0 0 0 0 0 0 4.7680 -2.5283 -4.9682 H 0 0 0 0 0 0 5.0819 -1.1255 -5.9983 H 0 0 0 0 0 0 5.7985 -1.2123 -4.3893 H 0 0 0 0 0 0 2.8067 -0.2843 -6.3026 H 0 0 0 0 0 0 0.8223 0.8387 -5.3280 H 0 0 0 0 0 0 0.5612 1.0038 -2.8694 H 0 0 0 0 0 0 4.3044 -1.0887 -2.3403 H 0 0 0 0 0 0 -1.8929 -0.1157 1.1063 H 0 0 0 0 0 0 -1.3817 -1.6299 0.4988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC00583615 > 8_R_10_22_6_9 > -2.76241 > 9.13742e-05 > 1 > 8_R_10_22_6_9 > 8_R_10_22_6_9 > ZINC00583615-362 $$$$ ZINC00583618 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.7665 -1.2336 -2.1463 C 0 0 0 0 0 0 3.6429 -0.6425 -2.9803 C 0 0 0 0 0 0 3.8413 -0.4977 -4.3702 C 0 0 0 0 0 0 2.8325 0.0456 -5.1859 C 0 0 0 0 0 0 1.6128 0.4492 -4.6164 C 0 0 0 0 0 0 1.4057 0.3088 -3.2324 C 0 0 0 0 0 0 2.4129 -0.2331 -2.4009 C 0 0 0 0 0 0 2.1256 -0.3715 -0.9036 C 0 0 1 0 0 0 3.0111 -0.7128 -0.3709 H 0 0 0 0 0 0 1.7330 0.9469 -0.2469 C 0 0 0 0 0 0 2.7230 2.0327 -0.1731 C 0 0 0 0 0 0 3.8861 1.9781 -0.5673 O 0 0 0 0 0 0 2.2740 3.2056 0.4323 N 0 0 0 0 0 0 2.9258 3.9726 0.4852 H 0 0 0 0 0 0 1.0109 3.3989 0.9677 C 0 0 0 0 0 0 0.6804 4.4589 1.4829 O 0 0 0 0 0 0 0.1375 2.3240 0.9023 N 0 0 0 0 0 0 -0.7795 2.4562 1.3026 H 0 0 0 0 0 0 0.5071 1.1331 0.3160 C 0 0 0 0 0 0 -0.4400 0.1362 0.3506 O 0 0 0 0 0 0 -0.1249 -1.1335 -0.0704 C 0 0 0 0 0 0 1.0593 -1.4232 -0.6553 C 0 0 0 0 0 0 1.3940 -2.7538 -1.0539 C 0 0 0 0 0 0 1.6439 -3.8505 -1.3305 N 0 0 0 0 0 0 -1.1448 -2.0334 0.1803 N 0 0 0 0 0 0 4.4334 -2.1371 -1.6350 H 0 0 0 0 0 0 5.6227 -1.5028 -2.7652 H 0 0 0 0 0 0 5.1110 -0.5118 -1.4049 H 0 0 0 0 0 0 4.7740 -0.8031 -4.8222 H 0 0 0 0 0 0 2.9959 0.1523 -6.2485 H 0 0 0 0 0 0 0.8365 0.8662 -5.2413 H 0 0 0 0 0 0 0.4610 0.6217 -2.8115 H 0 0 0 0 0 0 -2.0172 -1.7396 0.5986 H 0 0 0 0 0 0 -1.1027 -3.0085 -0.0911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC00583618 > 8_R_10_22_7_9 > -2.62212 > 0.000139335 > 1 > 8_R_10_22_7_9 > 8_R_10_22_7_9 > ZINC00583618-363 $$$$ ZINC00583619 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5960 -3.9865 0.2937 C 0 0 0 0 0 0 2.7701 -3.5655 1.4971 C 0 0 0 0 0 0 2.9869 -4.2253 2.7258 C 0 0 0 0 0 0 2.2491 -3.8715 3.8699 C 0 0 0 0 0 0 1.2848 -2.8520 3.7938 C 0 0 0 0 0 0 1.0616 -2.1888 2.5738 C 0 0 0 0 0 0 1.7987 -2.5330 1.4172 C 0 0 0 0 0 0 1.5039 -1.7835 0.1153 C 0 0 2 0 0 0 2.2003 -2.0801 -0.6667 H 0 0 0 0 0 0 1.6545 -0.2726 0.2492 C 0 0 0 0 0 0 2.9850 0.2929 0.5224 C 0 0 0 0 0 0 4.0328 -0.3418 0.6240 O 0 0 0 0 0 0 3.0271 1.6813 0.6414 N 0 0 0 0 0 0 3.9230 2.0971 0.8424 H 0 0 0 0 0 0 1.9420 2.5314 0.5025 C 0 0 0 0 0 0 2.0491 3.7446 0.6239 O 0 0 0 0 0 0 0.7234 1.9397 0.2060 N 0 0 0 0 0 0 -0.0672 2.5563 0.0914 H 0 0 0 0 0 0 0.6014 0.5733 0.0765 C 0 0 0 0 0 0 -0.6538 0.1191 -0.2555 O 0 0 0 0 0 0 -0.8537 -1.2072 -0.5549 C 0 0 0 0 0 0 0.1210 -2.1323 -0.4050 C 0 0 0 0 0 0 -0.0838 -3.5020 -0.7562 C 0 0 0 0 0 0 -0.2757 -4.5958 -1.0856 N 0 0 0 0 0 0 -2.1358 -1.4500 -1.0134 N 0 0 0 0 0 0 4.2015 -3.1526 -0.0633 H 0 0 0 0 0 0 4.2749 -4.8025 0.5424 H 0 0 0 0 0 0 2.9514 -4.3301 -0.5156 H 0 0 0 0 0 0 3.7252 -5.0107 2.7998 H 0 0 0 0 0 0 2.4242 -4.3830 4.8052 H 0 0 0 0 0 0 0.7167 -2.5792 4.6712 H 0 0 0 0 0 0 0.3145 -1.4092 2.5324 H 0 0 0 0 0 0 -2.8234 -0.7111 -1.0748 H 0 0 0 0 0 0 -2.4733 -2.3750 -1.2516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC00583619 > 8_S_10_22_7_9 > -2.62212 > 0.000127147 > 1 > 8_S_10_22_7_9 > 8_S_10_22_7_9 > ZINC00583619-364 $$$$ ZINC00583620 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.1513 3.9486 -4.7887 C 0 0 0 0 0 0 -3.0866 4.5762 -3.4397 C 0 0 0 0 0 0 -3.2532 5.8528 -2.9819 C 0 0 0 0 0 0 -3.0609 5.8001 -1.5740 C 0 0 0 0 0 0 -2.7894 4.4952 -1.2729 C 0 0 0 0 0 0 -2.8041 3.7382 -2.4055 O 0 0 0 0 0 0 -2.4915 3.7658 -0.0004 C 0 0 1 0 0 0 -2.3400 4.4957 0.7956 H 0 0 0 0 0 0 -3.6362 2.8593 0.4317 C 0 0 0 0 0 0 -4.9423 3.4566 0.7509 C 0 0 0 0 0 0 -5.2118 4.6561 0.7327 O 0 0 0 0 0 0 -5.9323 2.5526 1.1335 N 0 0 0 0 0 0 -6.8418 2.9307 1.3470 H 0 0 0 0 0 0 -5.7658 1.1821 1.2467 C 0 0 0 0 0 0 -6.6814 0.4438 1.5856 O 0 0 0 0 0 0 -4.5021 0.6851 0.9668 N 0 0 0 0 0 0 -4.3731 -0.3119 1.0543 H 0 0 0 0 0 0 -3.4733 1.5152 0.5772 C 0 0 0 0 0 0 -2.2641 0.8961 0.3621 O 0 0 0 0 0 0 -1.1489 1.6367 0.0523 C 0 0 0 0 0 0 -1.2019 2.9756 -0.1269 C 0 0 0 0 0 0 -0.0352 3.7361 -0.4437 C 0 0 0 0 0 0 0.9382 4.3214 -0.6713 N 0 0 0 0 0 0 -0.0149 0.8514 -0.0502 N 0 0 0 0 0 0 -3.9042 3.1608 -4.8114 H 0 0 0 0 0 0 -3.4087 4.6851 -5.5498 H 0 0 0 0 0 0 -2.1906 3.5079 -5.0548 H 0 0 0 0 0 0 -3.4874 6.7186 -3.5842 H 0 0 0 0 0 0 -3.1212 6.6150 -0.8669 H 0 0 0 0 0 0 -0.0625 -0.1543 0.0425 H 0 0 0 0 0 0 0.8862 1.2165 -0.3343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC00583620 > 7_R_5_9_21_8 > -20.8434 > 9.10943e-05 > 1 > 7_R_5_9_21_8 > 7_R_5_9_21_8 > ZINC00583620-365 $$$$ ZINC00615325 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.9852 -2.3333 -1.2572 C 0 0 0 0 0 0 1.6235 -1.9880 -1.8477 C 0 0 0 0 0 0 1.2300 -2.6349 -2.8134 O 0 0 0 0 0 0 0.9781 -0.9748 -1.2270 N 0 0 0 0 0 0 -0.2405 -0.3998 -1.4462 C 0 0 0 0 0 0 -1.3804 -0.7888 -2.6141 S 0 0 0 0 0 0 -0.3836 0.6093 -0.5400 N 0 0 0 0 0 0 -1.5159 1.4334 -0.2954 C 0 0 0 0 0 0 -1.3267 2.8318 -0.2441 C 0 0 0 0 0 0 -2.4114 3.6830 0.0478 C 0 0 0 0 0 0 -3.6820 3.1338 0.3023 C 0 0 0 0 0 0 -3.8777 1.7398 0.2788 C 0 0 0 0 0 0 -2.7916 0.8894 -0.0103 C 0 0 0 0 0 0 -5.0423 4.2333 0.6868 S 0 0 0 0 0 0 -5.0294 5.3756 -0.2352 O 0 0 0 0 0 0 -6.2539 3.4324 0.9030 O 0 0 0 0 0 0 -4.6061 4.8377 2.2128 N 0 0 0 0 0 0 2.8880 -2.6351 -0.2145 H 0 0 0 0 0 0 3.4357 -3.1609 -1.8065 H 0 0 0 0 0 0 3.6604 -1.4801 -1.3209 H 0 0 0 0 0 0 1.5035 -0.6052 -0.4569 H 0 0 0 0 0 0 0.4387 0.8889 -0.0326 H 0 0 0 0 0 0 -0.3567 3.2637 -0.4433 H 0 0 0 0 0 0 -2.2847 4.7557 0.0763 H 0 0 0 0 0 0 -4.8566 1.3289 0.4789 H 0 0 0 0 0 0 -2.9477 -0.1802 -0.0238 H 0 0 0 0 0 0 -4.7972 4.1209 2.9088 H 0 0 0 0 0 0 -5.1694 5.6662 2.3918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00615325 > -16.2105 > 0.000128368 > 1 > ZINC00615325-366 $$$$ ZINC00619763 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.9331 -1.6409 1.8299 C 0 0 0 0 0 0 1.6129 -1.5970 1.3249 C 0 0 0 0 0 0 1.1585 -0.3874 0.7797 C 0 0 0 0 0 0 1.9635 0.7301 0.7319 C 0 0 0 0 0 0 3.2769 0.7145 1.2255 C 0 0 0 0 0 0 3.7751 -0.4907 1.7856 C 0 0 0 0 0 0 5.1723 -0.5091 2.3113 C 0 0 0 0 0 0 5.9057 0.4796 2.2768 O 0 0 0 0 0 0 5.6744 -1.8274 2.9080 C 0 0 0 0 0 0 7.3845 -1.7508 3.5206 S 0 0 0 0 0 0 7.6885 -3.3649 4.1355 C 0 0 0 0 0 0 8.8937 -3.6801 4.6821 N 0 0 0 0 0 0 8.6412 -4.9423 4.9805 C 0 0 0 0 0 0 7.4093 -5.3422 4.6464 N 0 0 0 0 0 0 6.9977 -6.2542 4.7768 H 0 0 0 0 0 0 6.7492 -4.3045 4.0781 N 0 0 0 0 0 0 9.5373 -5.7994 5.5805 N 0 0 0 0 0 0 1.2836 1.7555 0.1600 O 0 0 0 0 0 0 0.0131 1.2461 -0.1544 C 0 0 0 0 0 0 -0.0527 -0.1007 0.2398 O 0 0 0 0 0 0 3.2787 -2.5743 2.2487 H 0 0 0 0 0 0 0.9695 -2.4639 1.3550 H 0 0 0 0 0 0 3.8861 1.6063 1.1750 H 0 0 0 0 0 0 5.0249 -2.1153 3.7340 H 0 0 0 0 0 0 5.6143 -2.6078 2.1501 H 0 0 0 0 0 0 10.4582 -5.4575 5.8169 H 0 0 0 0 0 0 9.3353 -6.7610 5.8042 H 0 0 0 0 0 0 -0.1552 1.3220 -1.2293 H 0 0 0 0 0 0 -0.7510 1.8197 0.3717 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00619763 > -8.21839 > 9.88867e-05 > 1 > ZINC00619763-367 $$$$ ZINC00634306 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.4862 -0.5941 -0.1946 C 0 0 0 0 0 0 2.6316 0.1980 0.0035 C 0 0 0 0 0 0 2.4974 1.5836 0.2096 C 0 0 0 0 0 0 1.2246 2.1862 0.2161 C 0 0 0 0 0 0 0.0661 1.3937 0.0098 C 0 0 0 0 0 0 0.2108 0.0012 -0.1894 C 0 0 0 0 0 0 -1.3406 1.9979 0.0070 C 0 0 1 0 0 0 -1.2756 3.0837 0.0029 H 0 0 0 0 0 0 -2.1616 1.6611 -1.2349 C 0 0 0 0 0 0 -1.6362 2.0160 -2.5637 C 0 0 0 0 0 0 -0.5677 2.5788 -2.7911 O 0 0 0 0 0 0 -2.4576 1.6796 -3.6384 N 0 0 0 0 0 0 -2.1204 1.9049 -4.5614 H 0 0 0 0 0 0 -3.6970 1.0695 -3.5399 C 0 0 0 0 0 0 -4.3667 0.7982 -4.5277 O 0 0 0 0 0 0 -4.1483 0.7849 -2.2604 N 0 0 0 0 0 0 -5.0564 0.3509 -2.1839 H 0 0 0 0 0 0 -3.3932 1.0860 -1.1479 C 0 0 0 0 0 0 -3.9719 0.7719 0.0592 O 0 0 0 0 0 0 -3.3342 1.0734 1.2379 C 0 0 0 0 0 0 -2.1072 1.6402 1.2693 C 0 0 0 0 0 0 -1.4635 1.9490 2.5078 C 0 0 0 0 0 0 -0.9846 2.1797 3.5364 N 0 0 0 0 0 0 -4.0900 0.7223 2.3417 N 0 0 0 0 0 0 1.1202 4.0640 0.5273 Br 0 0 0 0 0 0 1.5867 -1.6588 -0.3513 H 0 0 0 0 0 0 3.6124 -0.2551 -0.0000 H 0 0 0 0 0 0 3.3752 2.1929 0.3671 H 0 0 0 0 0 0 -0.6594 -0.6209 -0.3427 H 0 0 0 0 0 0 -3.7831 0.8727 3.2956 H 0 0 0 0 0 0 -5.0062 0.3055 2.2447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC00634306 > 7_R_5_9_21_8 > -1.3213 > 8.09338e-05 > 1 > 7_R_5_9_21_8 > 7_R_5_9_21_8 > ZINC00634306-368 $$$$ ZINC00758972 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.0547 3.2391 -0.0103 C 0 0 0 0 0 0 3.3583 3.0529 -1.2203 C 0 0 0 0 0 0 2.0238 2.6020 -1.2033 C 0 0 0 0 0 0 1.3804 2.3386 0.0243 C 0 0 0 0 0 0 2.0830 2.5202 1.2342 C 0 0 0 0 0 0 3.4174 2.9711 1.2167 C 0 0 0 0 0 0 -0.0551 1.8504 0.0427 C 0 0 0 0 0 0 -0.0790 0.0349 -0.0181 S 0 0 0 0 0 0 -1.8150 -0.2472 0.0111 C 0 0 0 0 0 0 -2.3344 -1.5159 -0.0290 N 0 0 0 0 0 0 -1.8639 -2.4050 -0.0784 H 0 0 0 0 0 0 -3.7033 -1.3736 0.0090 C 0 0 0 0 0 0 -3.9183 0.0286 0.0724 C 0 0 0 0 0 0 -2.7069 0.7081 0.0724 N 0 0 0 0 0 0 -5.2747 0.4288 0.1214 C 0 0 0 0 0 0 -6.2346 -0.5228 0.1042 N 0 0 0 0 0 0 -5.8775 -1.8075 0.0393 C 0 0 0 0 0 0 -4.6590 -2.3442 -0.0084 N 0 0 0 0 0 0 -6.9036 -2.7004 0.0212 N 0 0 0 0 0 0 -5.6493 1.7123 0.1846 N 0 0 0 0 0 0 5.0788 3.5829 -0.0237 H 0 0 0 0 0 0 3.8487 3.2529 -2.1619 H 0 0 0 0 0 0 1.4972 2.4542 -2.1351 H 0 0 0 0 0 0 1.6018 2.3094 2.1784 H 0 0 0 0 0 0 3.9531 3.1083 2.1447 H 0 0 0 0 0 0 -0.5993 2.2574 -0.8104 H 0 0 0 0 0 0 -0.5566 2.1981 0.9467 H 0 0 0 0 0 0 -7.8358 -2.3702 0.2141 H 0 0 0 0 0 0 -6.6936 -3.6797 0.1314 H 0 0 0 0 0 0 -4.9383 2.4285 0.1953 H 0 0 0 0 0 0 -6.6305 1.9408 0.2083 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00758972 > -55.1135 > 0.000181271 > 1 > ZINC00758972-369 $$$$ ZINC00758972 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.1108 -1.2457 0.0943 C 0 0 0 0 0 0 -3.9356 0.1383 0.2860 C 0 0 0 0 0 0 -2.6571 0.7130 0.1480 C 0 0 0 0 0 0 -1.5493 -0.0952 -0.1851 C 0 0 0 0 0 0 -1.7277 -1.4825 -0.3717 C 0 0 0 0 0 0 -3.0068 -2.0560 -0.2335 C 0 0 0 0 0 0 -0.1727 0.5215 -0.3288 C 0 0 0 0 0 0 0.6670 0.4952 1.2837 S 0 0 0 0 0 0 2.1910 1.2435 0.8479 C 0 0 0 0 0 0 2.5203 1.6718 -0.3725 N 0 0 0 0 0 0 3.0145 1.1409 2.7537 H 0 0 0 0 0 0 3.7956 2.1637 -0.1700 C 0 0 0 0 0 0 4.7425 2.7655 -1.0187 C 0 0 0 0 0 0 5.9354 3.1500 -0.5099 N 0 3 0 0 0 0 6.2287 2.9666 0.7892 C 0 0 0 0 0 0 4.2078 2.0205 1.1717 C 0 0 0 0 0 0 3.1303 1.4175 1.7923 N 0 0 0 0 0 0 7.4502 3.3735 1.2543 N 0 0 0 0 0 0 4.5124 2.9759 -2.3189 N 0 0 0 0 0 0 -5.0920 -1.6861 0.2004 H 0 0 0 0 0 0 -4.7837 0.7581 0.5400 H 0 0 0 0 0 0 -2.5330 1.7752 0.3011 H 0 0 0 0 0 0 -0.8868 -2.1138 -0.6196 H 0 0 0 0 0 0 -3.1428 -3.1183 -0.3777 H 0 0 0 0 0 0 -0.2595 1.5473 -0.6893 H 0 0 0 0 0 0 0.4103 -0.0349 -1.0639 H 0 0 0 0 0 0 8.1362 3.8058 0.6552 H 0 0 0 0 0 0 7.6807 3.2403 2.2291 H 0 0 0 0 0 0 3.6200 2.6913 -2.7121 H 0 0 0 0 0 0 5.1510 3.4016 -2.9751 H 0 0 0 0 0 0 5.4080 2.4065 1.6876 N 0 0 0 0 0 0 6.6014 3.5835 -1.1503 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 17 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 32 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 30 1 0 0 0 19 29 1 0 0 0 M CHG 1 14 1 M END > ZINC00758972 > -47.2579 > 0.000138638 > 1 > ZINC00758972-370 $$$$ ZINC00758972 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.0715 -1.4142 -0.0246 C 0 0 0 0 0 0 -3.3983 -1.2228 -1.2465 C 0 0 0 0 0 0 -2.0596 -0.7848 -1.2528 C 0 0 0 0 0 0 -1.3888 -0.5393 -0.0358 C 0 0 0 0 0 0 -2.0681 -0.7275 1.1867 C 0 0 0 0 0 0 -3.4068 -1.1655 1.1916 C 0 0 0 0 0 0 0.0497 -0.0630 -0.0419 C 0 0 0 0 0 0 0.0800 1.7536 -0.0845 S 0 0 0 0 0 0 1.8114 2.0267 -0.0848 C 0 0 0 0 0 0 2.2806 3.2847 -0.1128 N 0 0 0 0 0 0 1.6876 4.0991 -0.1340 H 0 0 0 0 0 0 3.6580 3.1904 -0.1057 C 0 0 0 0 0 0 4.7520 4.0506 -0.1221 C 0 0 0 0 0 0 5.9923 3.5323 -0.1056 N 0 0 0 0 0 0 6.1690 2.2064 -0.0738 C 0 0 0 0 0 0 3.9180 1.8078 -0.0723 C 0 0 0 0 0 0 2.7518 1.0738 -0.0591 N 0 0 0 0 0 0 7.4582 1.7503 -0.0585 N 0 0 0 0 0 0 4.6105 5.3814 -0.1539 N 0 0 0 0 0 0 -5.0988 -1.7500 -0.0203 H 0 0 0 0 0 0 -3.9111 -1.4115 -2.1789 H 0 0 0 0 0 0 -1.5538 -0.6370 -2.1959 H 0 0 0 0 0 0 -1.5690 -0.5355 2.1254 H 0 0 0 0 0 0 -3.9262 -1.3102 2.1282 H 0 0 0 0 0 0 0.5728 -0.4663 -0.9100 H 0 0 0 0 0 0 0.5666 -0.4249 0.8478 H 0 0 0 0 0 0 8.2152 2.4194 -0.0716 H 0 0 0 0 0 0 7.6819 0.7686 -0.0346 H 0 0 0 0 0 0 3.7128 5.8401 -0.1678 H 0 0 0 0 0 0 5.4204 5.9857 -0.1652 H 0 0 0 0 0 0 5.1553 1.3347 -0.0568 N 0 3 0 0 0 0 5.2655 0.3201 -0.0326 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 30 1 0 0 0 19 29 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00758972 > -112.245 > 0.000194718 > 1 > ZINC00758972-371 $$$$ ZINC00758972 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.1624 -1.2623 -0.0840 C 0 0 0 0 0 0 -3.3804 -1.3113 -1.2540 C 0 0 0 0 0 0 -2.1374 -0.6503 -1.2994 C 0 0 0 0 0 0 -1.6737 0.0646 -0.1746 C 0 0 0 0 0 0 -2.4579 0.1077 0.9978 C 0 0 0 0 0 0 -3.7008 -0.5538 1.0419 C 0 0 0 0 0 0 -0.3344 0.7714 -0.2209 C 0 0 0 0 0 0 0.9648 -0.3719 0.3376 S 0 0 0 0 0 0 2.3691 0.6636 0.1918 C 0 0 0 0 0 0 2.3612 1.9295 -0.2269 N 0 0 0 0 0 0 3.6881 -0.7712 0.8493 H 0 0 0 0 0 0 3.6995 2.2766 -0.1547 C 0 0 0 0 0 0 4.4042 3.4631 -0.4479 C 0 0 0 0 0 0 5.7438 3.4876 -0.2691 N 0 0 0 0 0 0 6.4188 2.4242 0.1760 C 0 0 0 0 0 0 4.4917 1.2019 0.3104 C 0 0 0 0 0 0 3.5795 0.1776 0.5211 N 0 0 0 0 0 0 7.7693 2.5607 0.3193 N 0 0 0 0 0 0 3.8043 4.5704 -0.8970 N 0 0 0 0 0 0 -5.1164 -1.7693 -0.0498 H 0 0 0 0 0 0 -3.7359 -1.8573 -2.1163 H 0 0 0 0 0 0 -1.5443 -0.6974 -2.2012 H 0 0 0 0 0 0 -2.1121 0.6455 1.8686 H 0 0 0 0 0 0 -4.3018 -0.5190 1.9394 H 0 0 0 0 0 0 -0.3570 1.6549 0.4185 H 0 0 0 0 0 0 -0.1260 1.1086 -1.2372 H 0 0 0 0 0 0 8.1956 3.4505 0.0852 H 0 0 0 0 0 0 8.3812 1.8275 0.6466 H 0 0 0 0 0 0 2.8039 4.5971 -1.0454 H 0 0 0 0 0 0 4.3234 5.4122 -1.1023 H 0 0 0 0 0 0 5.8390 1.2613 0.4787 N 0 3 0 0 0 0 6.3785 0.4665 0.8163 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 17 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 30 1 0 0 0 19 29 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00758972 > -53.4038 > 0.000135201 > 1 > ZINC00758972-372 $$$$ ZINC00806178 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.4663 3.0066 6.8544 C 0 0 0 0 0 0 1.0844 3.3700 5.4264 C 0 0 0 0 0 0 0.0690 2.6133 4.7982 C 0 0 0 0 0 0 -0.3257 2.8991 3.4784 C 0 0 0 0 0 0 0.2983 3.9483 2.7824 C 0 0 0 0 0 0 1.3069 4.7130 3.3940 C 0 0 0 0 0 0 1.7178 4.4324 4.7186 C 0 0 0 0 0 0 2.7836 5.2915 5.3427 C 0 0 0 0 0 0 2.7260 5.6889 6.4993 O 0 0 0 0 0 0 3.8271 5.5662 4.5709 N 0 0 0 0 0 0 -0.1790 4.3226 1.0956 S 0 0 0 0 0 0 -0.2462 5.7789 0.9203 O 0 0 0 0 0 0 -1.2716 3.4390 0.6667 O 0 0 0 0 0 0 1.1862 3.8529 0.1572 N 0 0 0 0 0 0 1.7231 2.6307 -0.0214 C 0 0 0 0 0 0 2.8724 2.4869 -0.8213 C 0 0 0 0 0 0 3.4288 1.2097 -0.9957 C 0 0 0 0 0 0 2.8102 0.1171 -0.3662 C 0 0 0 0 0 0 1.7089 0.2379 0.3967 N 0 0 0 0 0 0 1.1717 1.4629 0.5535 C 0 0 0 0 0 0 1.1430 3.7876 7.5437 H 0 0 0 0 0 0 1.0022 2.0718 7.1695 H 0 0 0 0 0 0 2.5457 2.8871 6.9521 H 0 0 0 0 0 0 -0.4181 1.8072 5.3286 H 0 0 0 0 0 0 -1.1055 2.3234 3.0005 H 0 0 0 0 0 0 1.7433 5.5288 2.8364 H 0 0 0 0 0 0 3.8811 5.1868 3.6418 H 0 0 0 0 0 0 4.5641 6.1275 4.9655 H 0 0 0 0 0 0 1.5341 4.6009 -0.4204 H 0 0 0 0 0 0 3.3304 3.3430 -1.2950 H 0 0 0 0 0 0 4.3106 1.0651 -1.6018 H 0 0 0 0 0 0 3.2115 -0.8795 -0.4771 H 0 0 0 0 0 0 0.2860 1.4933 1.1671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC00806178 > -71.6774 > 7.06472e-05 > 1 > ZINC00806178-373 $$$$ ZINC00823387 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -8.0100 4.3869 1.2531 C 0 0 0 0 0 0 -9.2484 5.0581 1.2574 C 0 0 0 0 0 0 -9.8928 5.3543 0.0399 C 0 0 0 0 0 0 -9.2976 4.9798 -1.1789 C 0 0 0 0 0 0 -8.0593 4.3093 -1.1843 C 0 0 0 0 0 0 -7.4113 4.0091 0.0325 C 0 0 0 0 0 0 -6.0760 3.2910 0.0282 C 0 0 0 0 0 0 -4.8955 4.2725 0.0253 C 0 0 0 0 0 0 -3.6223 3.5615 0.0165 N 0 0 0 0 0 0 -2.4318 4.1726 0.0862 C 0 0 0 0 0 0 -2.3403 5.3967 0.1674 O 0 0 0 0 0 0 -1.2679 3.2914 0.0595 C 0 0 0 0 0 0 -1.3329 1.9330 -0.0282 C 0 0 0 0 0 0 -0.1027 1.1460 -0.0467 C 0 0 0 0 0 0 -0.0490 -0.0781 -0.1224 O 0 0 0 0 0 0 1.0748 1.8886 0.0303 N 0 0 0 0 0 0 1.9453 1.3805 0.0202 H 0 0 0 0 0 0 1.1469 3.2710 0.1197 C 0 0 0 0 0 0 2.2170 3.8612 0.1845 O 0 0 0 0 0 0 -0.0607 3.9492 0.1319 N 0 0 0 0 0 0 -0.0701 4.9615 0.1953 H 0 0 0 0 0 0 -11.0913 6.0033 0.0307 O 0 0 0 0 0 0 -7.5222 4.1663 2.1915 H 0 0 0 0 0 0 -9.6931 5.3409 2.2000 H 0 0 0 0 0 0 -9.7922 5.2090 -2.1117 H 0 0 0 0 0 0 -7.6126 4.0304 -2.1275 H 0 0 0 0 0 0 -6.0289 2.6395 -0.8456 H 0 0 0 0 0 0 -6.0247 2.6401 0.9022 H 0 0 0 0 0 0 -4.9453 4.9198 0.9033 H 0 0 0 0 0 0 -4.9500 4.9244 -0.8489 H 0 0 0 0 0 0 -3.6456 2.5577 -0.0516 H 0 0 0 0 0 0 -2.2634 1.3893 -0.0863 H 0 0 0 0 0 0 -11.4101 6.2257 0.8912 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 M END > ZINC00823387 > -68.8582 > 6.00676e-05 > 1 > ZINC00823387-374 $$$$ ZINC00825471 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.9755 2.6175 -1.2660 C 0 0 0 0 0 0 -6.1191 2.0153 -0.7055 C 0 0 0 0 0 0 -6.0622 1.4613 0.5878 C 0 0 0 0 0 0 -4.8609 1.5147 1.3203 C 0 0 0 0 0 0 -3.7177 2.1170 0.7590 C 0 0 0 0 0 0 -3.7602 2.6630 -0.5462 C 0 0 0 0 0 0 -2.5688 3.3173 -1.1641 C 0 0 0 0 0 0 -2.6966 4.2835 -1.9168 O 0 0 0 0 0 0 -1.2219 2.7643 -0.8462 C 0 0 0 0 0 0 -1.0076 1.3797 -0.6721 C 0 0 0 0 0 0 0.2812 0.8926 -0.3847 C 0 0 0 0 0 0 1.3874 1.7683 -0.2790 C 0 0 0 0 0 0 1.1678 3.1667 -0.4547 C 0 0 0 0 0 0 -0.1252 3.6448 -0.7476 C 0 0 0 0 0 0 2.1534 4.0743 -0.3646 N 0 0 0 0 0 0 2.7412 1.1838 0.0477 C 0 0 0 0 0 0 3.5362 1.7309 0.8058 O 0 0 0 0 0 0 3.0536 0.0491 -0.5700 N 0 0 0 0 0 0 -7.1484 0.8888 1.1211 N 0 0 0 0 0 0 -5.0326 3.0459 -2.2571 H 0 0 0 0 0 0 -7.0351 1.9863 -1.2775 H 0 0 0 0 0 0 -4.8052 1.0994 2.3161 H 0 0 0 0 0 0 -2.8091 2.1612 1.3425 H 0 0 0 0 0 0 -1.8302 0.6827 -0.7574 H 0 0 0 0 0 0 0.4126 -0.1686 -0.2316 H 0 0 0 0 0 0 -0.2881 4.7034 -0.8986 H 0 0 0 0 0 0 3.0006 3.7715 0.1077 H 0 0 0 0 0 0 1.9205 5.0452 -0.2188 H 0 0 0 0 0 0 2.4187 -0.3418 -1.2448 H 0 0 0 0 0 0 3.9625 -0.3463 -0.3950 H 0 0 0 0 0 0 -7.1681 0.6286 2.0964 H 0 0 0 0 0 0 -8.0488 0.9770 0.6725 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00825471 > 14.0624 > 0.000142897 > 1 > ZINC00825471-375 $$$$ ZINC00848754 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.5153 6.4153 2.8206 C 0 0 0 0 0 0 -4.2726 5.3931 1.8652 O 0 0 0 0 0 0 -5.2533 5.1090 0.9356 C 0 0 0 0 0 0 -6.5035 5.7779 0.9045 C 0 0 0 0 0 0 -7.4877 5.4433 -0.0474 C 0 0 0 0 0 0 -7.2091 4.4419 -1.0007 C 0 0 0 0 0 0 -5.9721 3.7734 -0.9768 C 0 0 0 0 0 0 -4.9862 4.0920 -0.0176 C 0 0 0 0 0 0 -3.7041 3.3603 -0.0428 C 0 0 0 0 0 0 -3.6839 1.9482 -0.0590 C 0 0 0 0 0 0 -2.4654 1.2420 -0.0978 C 0 0 0 0 0 0 -1.2377 1.9354 -0.1125 C 0 0 0 0 0 0 -1.2496 3.3484 -0.1165 C 0 0 0 0 0 0 -2.4716 4.0486 -0.0790 C 0 0 0 0 0 0 0.0511 1.1694 -0.1623 C 0 0 0 0 0 0 0.1432 0.0787 -0.7124 O 0 0 0 0 0 0 1.0733 1.7065 0.4904 N 0 0 0 0 0 0 -8.7920 6.1829 -0.0566 C 0 0 0 0 0 0 -8.8843 7.3467 0.3138 O 0 0 0 0 0 0 -9.8595 5.4828 -0.4172 N 0 0 0 0 0 0 -4.6810 7.3803 2.3396 H 0 0 0 0 0 0 -5.3691 6.1740 3.4551 H 0 0 0 0 0 0 -3.6437 6.5158 3.4672 H 0 0 0 0 0 0 -6.7399 6.5597 1.6106 H 0 0 0 0 0 0 -7.9293 4.1894 -1.7649 H 0 0 0 0 0 0 -5.7674 3.0130 -1.7166 H 0 0 0 0 0 0 -4.6129 1.3975 -0.0374 H 0 0 0 0 0 0 -2.4706 0.1609 -0.1128 H 0 0 0 0 0 0 -0.3271 3.9074 -0.1621 H 0 0 0 0 0 0 -2.4673 5.1292 -0.0820 H 0 0 0 0 0 0 1.9428 1.2003 0.5039 H 0 0 0 0 0 0 0.9433 2.5683 0.9921 H 0 0 0 0 0 0 -9.7638 4.5093 -0.6500 H 0 0 0 0 0 0 -10.7529 5.9463 -0.4019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00848754 > -39.2938 > 8.48115e-05 > 1 > ZINC00848754-376 $$$$ ZINC00895259 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.5533 9.6381 0.0152 C 0 0 0 0 0 0 3.9579 9.2526 -1.2014 C 0 0 0 0 0 0 2.7872 8.4695 -1.1967 C 0 0 0 0 0 0 2.2071 8.0701 0.0257 C 0 0 0 0 0 0 2.8073 8.4558 1.2429 C 0 0 0 0 0 0 3.9780 9.2389 1.2371 C 0 0 0 0 0 0 0.9495 7.2241 0.0313 C 0 0 0 0 0 0 1.2715 5.7240 0.0204 C 0 0 0 0 0 0 0.0663 4.9069 0.0258 N 0 0 0 0 0 0 0.0375 3.5278 0.0186 C 0 0 0 0 0 0 -1.2443 2.9628 0.0258 N 0 0 0 0 0 0 -1.2889 1.6708 0.0192 C 0 0 0 0 0 0 -0.1299 0.8999 0.0057 N 0 0 0 0 0 0 -0.1722 -0.1063 0.0006 H 0 0 0 0 0 0 1.0988 1.4706 -0.0011 C 0 0 0 0 0 0 2.0965 0.7534 -0.0129 O 0 0 0 0 0 0 1.1616 2.8711 0.0060 N 0 0 0 0 0 0 -2.4539 0.9400 0.0246 N 0 0 0 0 0 0 5.4522 10.2374 0.0112 H 0 0 0 0 0 0 4.4007 9.5558 -2.1391 H 0 0 0 0 0 0 2.3396 8.1746 -2.1349 H 0 0 0 0 0 0 2.3751 8.1504 2.1850 H 0 0 0 0 0 0 4.4362 9.5316 2.1707 H 0 0 0 0 0 0 0.3437 7.4884 -0.8367 H 0 0 0 0 0 0 0.3580 7.4787 0.9120 H 0 0 0 0 0 0 1.8788 5.4655 0.8895 H 0 0 0 0 0 0 1.8645 5.4752 -0.8612 H 0 0 0 0 0 0 -0.8114 5.3982 0.0355 H 0 0 0 0 0 0 -2.5211 -0.0651 0.0197 H 0 0 0 0 0 0 -3.3548 1.3946 0.0343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00895259 > -61.3826 > 0.000197085 > 1 > ZINC00895259-377 $$$$ ZINC00895259 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.5860 9.5879 -0.0288 C 0 0 0 0 0 0 3.9792 9.2120 -1.2427 C 0 0 0 0 0 0 2.7897 8.4580 -1.2326 C 0 0 0 0 0 0 2.2018 8.0780 -0.0073 C 0 0 0 0 0 0 2.8144 8.4537 1.2072 C 0 0 0 0 0 0 4.0040 9.2078 1.1958 C 0 0 0 0 0 0 0.9230 7.2643 0.0043 C 0 0 0 0 0 0 1.2011 5.7548 -0.0009 C 0 0 0 0 0 0 -0.0234 4.9612 0.0101 N 0 0 0 0 0 0 0.0119 3.5697 0.0076 C 0 0 0 0 0 0 -1.1979 2.9101 0.0187 N 0 0 0 0 0 0 -1.2306 1.5346 0.0169 C 0 0 0 0 0 0 -0.1518 0.8331 0.0049 N 0 0 0 0 0 0 -2.0568 3.4222 0.0281 H 0 0 0 0 0 0 1.0869 1.5040 -0.0064 C 0 0 0 0 0 0 2.1290 0.8629 -0.0179 O 0 0 0 0 0 0 1.1238 2.9117 -0.0046 N 0 0 0 0 0 0 -2.4663 0.9203 0.0283 N 0 0 0 0 0 0 5.5009 10.1627 -0.0371 H 0 0 0 0 0 0 4.4298 9.4981 -2.1821 H 0 0 0 0 0 0 2.3367 8.1684 -2.1699 H 0 0 0 0 0 0 2.3806 8.1609 2.1525 H 0 0 0 0 0 0 4.4736 9.4906 2.1269 H 0 0 0 0 0 0 0.3245 7.5425 -0.8641 H 0 0 0 0 0 0 0.3421 7.5397 0.8855 H 0 0 0 0 0 0 1.8076 5.4840 0.8658 H 0 0 0 0 0 0 1.7900 5.4869 -0.8805 H 0 0 0 0 0 0 -0.8631 5.5145 0.0194 H 0 0 0 0 0 0 -2.5000 -0.0905 0.0270 H 0 0 0 0 0 0 -3.3791 1.3428 0.0381 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00895259 > -64.9256 > 0.000187874 > 1 > ZINC00895259-378 $$$$ ZINC00895259 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.5273 9.6293 -0.0361 C 0 0 0 0 0 0 3.9267 9.2346 -1.2471 C 0 0 0 0 0 0 2.7599 8.4457 -1.2313 C 0 0 0 0 0 0 2.1892 8.0495 -0.0033 C 0 0 0 0 0 0 2.7943 8.4454 1.2082 C 0 0 0 0 0 0 3.9610 9.2342 1.1913 C 0 0 0 0 0 0 0.9359 7.1966 0.0142 C 0 0 0 0 0 0 1.2667 5.6985 0.0114 C 0 0 0 0 0 0 0.0693 4.8725 0.0279 N 0 0 0 0 0 0 0.0156 3.5016 0.0327 C 0 0 0 0 0 0 -1.2071 3.0034 0.0590 N 0 0 0 0 0 0 -1.1895 1.6839 0.0668 C 0 0 0 0 0 0 -0.1536 0.8726 0.0379 N 0 0 0 0 0 0 2.8299 1.4286 -0.0327 H 0 0 0 0 0 0 0.9867 1.5440 0.0123 C 0 0 0 0 0 0 2.1175 0.8119 -0.0169 O 0 0 0 0 0 0 1.1701 2.8508 0.0062 N 0 0 0 0 0 0 -2.4075 1.0787 0.1037 N 0 0 0 0 0 0 5.4224 10.2343 -0.0486 H 0 0 0 0 0 0 4.3614 9.5366 -2.1889 H 0 0 0 0 0 0 2.3068 8.1453 -2.1652 H 0 0 0 0 0 0 2.3677 8.1446 2.1544 H 0 0 0 0 0 0 4.4221 9.5359 2.1206 H 0 0 0 0 0 0 0.3235 7.4513 -0.8520 H 0 0 0 0 0 0 0.3469 7.4533 0.8959 H 0 0 0 0 0 0 1.8787 5.4471 0.8789 H 0 0 0 0 0 0 1.8558 5.4455 -0.8713 H 0 0 0 0 0 0 -0.8325 5.3202 0.0576 H 0 0 0 0 0 0 -2.4339 0.0933 -0.1010 H 0 0 0 0 0 0 -3.2135 1.6447 -0.1011 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00895259 > -221.984 > 9.2068e-05 > 1 > ZINC00895259-379 $$$$ ZINC00897520 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 6.0058 3.4225 0.5923 C 0 0 0 0 0 0 7.3035 2.8857 0.4832 C 0 0 0 0 0 0 7.4976 1.4954 0.5850 C 0 0 0 0 0 0 6.3891 0.6561 0.7942 C 0 0 0 0 0 0 5.0632 1.1715 0.9062 C 0 0 0 0 0 0 4.8993 2.5730 0.8019 C 0 0 0 0 0 0 4.1872 0.0531 1.1089 C 0 0 0 0 0 0 4.9533 -1.0871 1.1272 C 0 0 0 0 0 0 6.2754 -0.7151 0.9339 N 0 0 0 0 0 0 7.0380 -1.3756 0.9091 H 0 0 0 0 0 0 2.8528 0.2629 1.2484 O 0 0 0 0 0 0 2.0090 -0.6773 1.7435 C 0 0 0 0 0 0 2.3274 -1.7748 2.2076 O 0 0 0 0 0 0 0.5487 -0.1970 1.7157 C 0 0 1 0 0 0 0.4359 0.6155 2.4334 H 0 0 0 0 0 0 0.0730 0.2415 0.3104 C 0 0 1 0 0 0 0.7353 -0.1585 -0.4619 H 0 0 0 0 0 0 -1.2881 -0.4185 0.2116 C 0 0 2 0 0 0 -2.0410 0.1699 0.7401 H 0 0 0 0 0 0 -1.0394 -1.7072 1.0027 C 0 0 1 0 0 0 -0.3379 -1.2533 2.1119 O 0 0 0 0 0 0 -2.3099 -2.4264 1.4769 C 0 0 0 0 0 0 -2.0393 -3.7939 1.7667 O 0 0 0 0 0 0 -0.2844 -2.6315 0.2608 O 0 0 0 0 0 0 -1.6619 -0.6030 -1.1387 O 0 0 0 0 0 0 -0.0677 1.6463 0.1466 O 0 0 0 0 0 0 5.8593 4.4913 0.5162 H 0 0 0 0 0 0 8.1484 3.5413 0.3230 H 0 0 0 0 0 0 8.4908 1.0808 0.5036 H 0 0 0 0 0 0 3.9097 2.9932 0.8879 H 0 0 0 0 0 0 4.6644 -2.1221 1.2623 H 0 0 0 0 0 0 -2.7269 -1.9043 2.3395 H 0 0 0 0 0 0 -3.0490 -2.3855 0.6744 H 0 0 0 0 0 0 -2.8093 -4.1740 2.1636 H 0 0 0 0 0 0 -0.5537 -3.4678 0.6331 H 0 0 0 0 0 0 -1.5275 0.2312 -1.5642 H 0 0 0 0 0 0 0.7954 2.0338 0.1259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC00897520 > 14_R_21_12_16_15 > 16_R_26_14_18_17 > 18_R_25_20_16_19 > 20_S_21_24_18_22 > 42.4462 > 7.27021e-05 > 1 > 14_R_21_12_16_15 > 16_R_26_14_18_17 > 18_R_25_20_16_19 > 20_S_21_24_18_22 > 14_R_21_12_16_15 > 16_R_26_14_18_17 > 18_R_25_20_16_19 > 20_S_21_24_18_22 > ZINC00897520-380 $$$$ ZINC00899383 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.5128 3.4870 6.4486 C 0 0 0 0 0 0 0.2584 2.3088 6.2536 O 0 0 0 0 0 0 0.6226 2.0012 4.9594 C 0 0 0 0 0 0 1.9540 1.5827 4.7823 C 0 0 0 0 0 0 2.4396 1.2469 3.5094 C 0 0 0 0 0 0 1.5939 1.3177 2.3882 C 0 0 0 0 0 0 0.2348 1.6919 2.5481 C 0 0 0 0 0 0 -0.2555 2.0407 3.8404 C 0 0 0 0 0 0 -1.5709 2.3840 4.0267 O 0 0 0 0 0 0 -0.6351 1.6866 1.3409 C 0 0 0 0 0 0 -1.8255 2.0251 1.3387 O 0 0 0 0 0 0 -0.0045 1.1992 0.0331 C 0 0 2 0 0 0 -0.1563 0.1215 -0.0338 H 0 0 0 0 0 0 1.5042 1.5234 0.0109 C 0 0 1 0 0 0 1.6502 2.6056 0.0339 H 0 0 0 0 0 0 2.1317 0.9789 1.1686 O 0 0 0 0 0 0 2.1822 0.9902 -1.2470 C 0 0 0 0 0 0 2.8414 -0.2617 -1.2369 C 0 0 0 0 0 0 3.4570 -0.7526 -2.4056 C 0 0 0 0 0 0 3.4058 0.0076 -3.5864 C 0 0 0 0 0 0 2.7480 1.2471 -3.6111 C 0 0 0 0 0 0 2.1368 1.7417 -2.4430 C 0 0 0 0 0 0 2.7175 1.9425 -4.7872 O 0 0 0 0 0 0 3.9790 -0.4212 -4.7400 O 0 0 0 0 0 0 -0.6852 1.8357 -1.0408 O 0 0 0 0 0 0 2.7710 1.5180 5.8708 O 0 0 0 0 0 0 -0.3001 4.2532 5.7011 H 0 0 0 0 0 0 -1.5794 3.2621 6.4354 H 0 0 0 0 0 0 -0.2830 3.9088 7.4268 H 0 0 0 0 0 0 3.4690 0.9397 3.3924 H 0 0 0 0 0 0 -2.0799 2.3723 3.2222 H 0 0 0 0 0 0 2.8836 -0.8518 -0.3328 H 0 0 0 0 0 0 3.9644 -1.7061 -2.3986 H 0 0 0 0 0 0 1.6181 2.6889 -2.4538 H 0 0 0 0 0 0 2.2112 2.7387 -4.7297 H 0 0 0 0 0 0 3.8039 0.2638 -5.3754 H 0 0 0 0 0 0 -1.5993 1.8774 -0.7828 H 0 0 0 0 0 0 2.2672 1.7442 6.6421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 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 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 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 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00899383 > 12_S_25_10_14_13 > 14_S_16_12_17_15 > 22.4228 > 6.43402e-05 > 1 > 12_S_25_10_14_13 > 14_S_16_12_17_15 > 12_S_25_10_14_13 > 14_S_16_12_17_15 > ZINC00899383-381 $$$$ ZINC00971785 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.6885 -2.4039 1.4423 C 0 0 0 0 0 0 -3.6164 -3.2242 2.1116 C 0 0 0 0 0 0 -4.8831 -3.4613 1.5484 C 0 0 0 0 0 0 -5.2212 -2.8803 0.3112 C 0 0 0 0 0 0 -4.2937 -2.0599 -0.3597 C 0 0 0 0 0 0 -3.0213 -1.8074 0.2077 C 0 0 0 0 0 0 -2.0265 -1.0074 -0.4137 N 0 0 0 0 0 0 -2.1603 -0.0644 -1.3616 C 0 0 0 0 0 0 -3.2274 0.2878 -1.8560 O 0 0 0 0 0 0 -0.8709 0.6112 -1.8264 C 0 0 0 0 0 0 -0.3206 1.5911 -0.7666 C 0 0 1 0 0 0 -1.1209 2.0048 -0.1506 H 0 0 0 0 0 0 0.7159 0.9178 0.1490 C 0 0 0 0 0 0 0.4745 -0.1365 0.7329 O 0 0 0 0 0 0 1.8879 1.5531 0.2216 N 0 0 0 0 0 0 2.0069 2.6254 -0.5496 C 0 0 0 0 0 0 3.0251 3.3060 -0.6039 O 0 0 0 0 0 0 0.5854 2.9721 -1.4972 S 0 0 0 0 0 0 -5.7729 -4.2566 2.2061 O 0 0 0 0 0 0 -1.7205 -2.2324 1.8907 H 0 0 0 0 0 0 -3.3561 -3.6725 3.0593 H 0 0 0 0 0 0 -6.1871 -3.0565 -0.1378 H 0 0 0 0 0 0 -4.5780 -1.6391 -1.3124 H 0 0 0 0 0 0 -1.0967 -1.0831 -0.0149 H 0 0 0 0 0 0 -1.0975 1.1514 -2.7466 H 0 0 0 0 0 0 -0.1375 -0.1491 -2.1000 H 0 0 0 0 0 0 2.6463 1.2276 0.7959 H 0 0 0 0 0 0 -6.6005 -4.3485 1.7603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 28 1 0 0 0 M END > ZINC00971785 > 11_S_18_13_10_12 > -47.9107 > 0.000165029 > 1 > 11_S_18_13_10_12 > 11_S_18_13_10_12 > ZINC00971785-382 $$$$ ZINC00971786 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.1385 1.6681 -1.1189 C 0 0 0 0 0 0 -0.1629 1.8920 -1.6067 C 0 0 0 0 0 0 -1.0561 2.7047 -0.8858 C 0 0 0 0 0 0 -0.6485 3.2912 0.3276 C 0 0 0 0 0 0 0.6529 3.0675 0.8170 C 0 0 0 0 0 0 1.5610 2.2604 0.0900 C 0 0 0 0 0 0 2.8818 1.9733 0.5244 N 0 0 0 0 0 0 3.6558 2.6400 1.3975 C 0 0 0 0 0 0 3.3316 3.6723 1.9775 O 0 0 0 0 0 0 5.0425 2.0516 1.6543 C 0 0 0 0 0 0 5.9945 2.2798 0.4595 C 0 0 2 0 0 0 5.7310 3.1820 -0.0951 H 0 0 0 0 0 0 5.9944 1.0829 -0.5066 C 0 0 0 0 0 0 4.9512 0.6243 -0.9675 O 0 0 0 0 0 0 7.2030 0.5782 -0.7650 N 0 0 0 0 0 0 8.2097 1.1366 -0.1066 C 0 0 0 0 0 0 9.3751 0.7754 -0.2259 O 0 0 0 0 0 0 7.7230 2.4246 0.9625 S 0 0 0 0 0 0 -2.3130 2.9145 -1.3686 O 0 0 0 0 0 0 1.8112 1.0415 -1.6869 H 0 0 0 0 0 0 -0.4768 1.4396 -2.5360 H 0 0 0 0 0 0 -1.3235 3.9132 0.8963 H 0 0 0 0 0 0 0.9314 3.5210 1.7563 H 0 0 0 0 0 0 3.3470 1.2187 0.0311 H 0 0 0 0 0 0 5.4444 2.5368 2.5448 H 0 0 0 0 0 0 4.9501 0.9940 1.9071 H 0 0 0 0 0 0 7.3450 -0.1953 -1.3916 H 0 0 0 0 0 0 -2.8373 3.4825 -0.8259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 28 1 0 0 0 M END > ZINC00971786 > 11_R_18_13_10_12 > -47.9107 > 0.000185332 > 1 > 11_R_18_13_10_12 > 11_R_18_13_10_12 > ZINC00971786-383 $$$$ ZINC00977715 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.3917 2.7967 0.0510 C 0 0 0 0 0 0 2.9542 4.1248 -0.2022 C 0 0 0 0 0 0 1.5739 4.4316 -0.2832 C 0 0 0 0 0 0 0.6753 3.3671 -0.1029 C 0 0 0 0 0 0 1.0980 2.0849 0.1413 C 0 0 0 0 0 0 2.4585 1.7463 0.2286 C 0 0 0 0 0 0 -0.1136 1.2408 0.2785 C 0 0 0 0 0 0 -0.1235 0.0340 0.5214 O 0 0 0 0 0 0 -1.1768 2.0630 0.1043 N 0 0 0 0 0 0 -0.8084 3.3483 -0.1239 C 0 0 0 0 0 0 -1.5296 4.3265 -0.3087 O 0 0 0 0 0 0 -2.5687 1.6027 0.1632 C 0 0 0 0 0 0 -3.0739 1.4658 1.6110 C 0 0 0 0 0 0 -4.4560 0.9056 1.6743 C 0 0 0 0 0 0 -4.6913 -0.4078 1.8143 N 0 0 0 0 0 0 -4.0250 -1.1549 1.9076 H 0 0 0 0 0 0 -6.0239 -0.4634 1.7886 C 0 0 0 0 0 0 -6.6127 0.7178 1.6375 N 0 0 0 0 0 0 -5.5728 1.6277 1.5546 N 0 0 0 0 0 0 -6.6817 -1.6653 1.9089 N 0 0 0 0 0 0 4.4503 2.5858 0.1087 H 0 0 0 0 0 0 3.6839 4.9113 -0.3345 H 0 0 0 0 0 0 1.2213 5.4358 -0.4745 H 0 0 0 0 0 0 2.7723 0.7299 0.4223 H 0 0 0 0 0 0 -3.2196 2.2852 -0.3877 H 0 0 0 0 0 0 -2.6478 0.6412 -0.3473 H 0 0 0 0 0 0 -2.4114 0.8261 2.1953 H 0 0 0 0 0 0 -3.0782 2.4410 2.1006 H 0 0 0 0 0 0 -6.2221 -2.5529 2.0243 H 0 0 0 0 0 0 -7.6912 -1.6644 1.8848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00977715 > -3.59299 > 6.88674e-05 > 1 > ZINC00977715-384 $$$$ ZINC00982388 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.4799 -1.4289 0.3483 C 0 0 0 0 0 0 2.5409 -0.4426 -0.0080 C 0 0 0 0 0 0 1.1547 -0.7247 -0.0251 C 0 0 0 0 0 0 0.7237 -2.0381 0.2958 C 0 0 0 0 0 0 1.6672 -3.0253 0.6518 C 0 0 0 0 0 0 3.0410 -2.7225 0.6827 C 0 0 0 0 0 0 3.9362 -3.6901 1.0314 O 0 0 0 0 0 0 -0.6036 -2.3718 0.2784 O 0 0 0 0 0 0 0.1760 0.3295 -0.4102 C 0 0 0 0 0 0 0.0810 1.5281 0.0175 N 0 0 0 0 0 0 0.8746 2.0065 1.0570 C 0 0 0 0 0 0 0.6230 1.6425 2.3433 C 0 0 0 0 0 0 1.3713 2.1102 3.4035 N 0 0 0 0 0 0 1.1823 1.8405 4.3578 H 0 0 0 0 0 0 2.4190 2.9978 3.2048 C 0 0 0 0 0 0 3.0850 3.4149 4.1430 O 0 0 0 0 0 0 2.6725 3.3834 1.8976 N 0 0 0 0 0 0 3.4249 4.0327 1.7394 H 0 0 0 0 0 0 1.9675 2.9513 0.7762 C 0 0 0 0 0 0 2.3128 3.3474 -0.3359 O 0 0 0 0 0 0 4.5312 -1.1802 0.3544 H 0 0 0 0 0 0 2.8957 0.5385 -0.2868 H 0 0 0 0 0 0 1.3485 -4.0256 0.9053 H 0 0 0 0 0 0 4.8376 -3.4053 1.0210 H 0 0 0 0 0 0 -0.7736 -3.2781 0.4889 H 0 0 0 0 0 0 -0.5568 0.0006 -1.1519 H 0 0 0 0 0 0 -0.1903 0.9635 2.5577 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00982388 > -14.371 > 0.000117363 > 1 > ZINC00982388-385 $$$$ ZINC00985988 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.5959 1.9660 -0.3053 C 0 0 0 0 0 0 2.2239 1.0384 -1.1583 C 0 0 0 0 0 0 1.6481 -0.2296 -1.3651 C 0 0 0 0 0 0 0.4433 -0.5687 -0.7179 C 0 0 0 0 0 0 -0.1928 0.3570 0.1359 C 0 0 0 0 0 0 0.3909 1.6300 0.3420 C 0 0 0 0 0 0 -1.4006 -0.0908 0.7276 N 0 0 0 0 0 0 -2.2446 0.5293 1.5652 C 0 0 0 0 0 0 -2.1120 1.6786 1.9783 O 0 0 0 0 0 0 -3.4564 -0.2772 2.0266 C 0 0 0 0 0 0 -4.7632 0.2763 1.4196 C 0 0 1 0 0 0 -4.6942 1.3469 1.2191 H 0 0 0 0 0 0 -5.1368 -0.4460 0.1149 C 0 0 0 0 0 0 -4.3479 -0.5628 -0.8172 O 0 0 0 0 0 0 -6.3707 -0.9567 0.1002 N 0 0 0 0 0 0 -7.0616 -0.8219 1.2236 C 0 0 0 0 0 0 -8.2011 -1.2509 1.3700 O 0 0 0 0 0 0 -6.1940 0.0064 2.4878 S 0 0 0 0 0 0 -0.1194 -1.8007 -0.9108 O 0 0 0 0 0 0 2.0364 2.9396 -0.1454 H 0 0 0 0 0 0 3.1479 1.3005 -1.6533 H 0 0 0 0 0 0 2.1407 -0.9324 -2.0201 H 0 0 0 0 0 0 -0.0639 2.3652 0.9876 H 0 0 0 0 0 0 -1.6499 -1.0210 0.4203 H 0 0 0 0 0 0 -3.3245 -1.3373 1.8033 H 0 0 0 0 0 0 -3.4914 -0.2003 3.1136 H 0 0 0 0 0 0 -6.7425 -1.4388 -0.6994 H 0 0 0 0 0 0 0.3417 -2.3202 -1.5512 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 28 1 0 0 0 M END > ZINC00985988 > 11_S_18_13_10_12 > -55.2092 > 0.000135798 > 1 > 11_S_18_13_10_12 > 11_S_18_13_10_12 > ZINC00985988-386 $$$$ ZINC00985989 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.0143 3.2994 -5.0542 C 0 0 0 0 0 0 -1.1982 2.5897 -5.9557 C 0 0 0 0 0 0 -0.5394 1.4183 -5.5363 C 0 0 0 0 0 0 -0.6976 0.9576 -4.2142 C 0 0 0 0 0 0 -1.5115 1.6654 -3.3048 C 0 0 0 0 0 0 -2.1732 2.8417 -3.7315 C 0 0 0 0 0 0 -1.5921 1.1125 -2.0021 N 0 0 0 0 0 0 -2.2576 1.5312 -0.9157 C 0 0 0 0 0 0 -2.9465 2.5466 -0.8577 O 0 0 0 0 0 0 -2.1331 0.6610 0.3329 C 0 0 0 0 0 0 -1.3077 1.3674 1.4294 C 0 0 2 0 0 0 -1.3916 2.4534 1.3622 H 0 0 0 0 0 0 0.1793 0.9831 1.3605 C 0 0 0 0 0 0 0.8318 1.0766 0.3258 O 0 0 0 0 0 0 0.6821 0.5138 2.5051 N 0 0 0 0 0 0 -0.1810 0.3905 3.5039 C 0 0 0 0 0 0 0.1255 -0.0397 4.6107 O 0 0 0 0 0 0 -1.8035 0.8780 3.0955 S 0 0 0 0 0 0 -0.0639 -0.1825 -3.8013 O 0 0 0 0 0 0 -2.5207 4.1987 -5.3742 H 0 0 0 0 0 0 -1.0787 2.9446 -6.9692 H 0 0 0 0 0 0 0.0819 0.8823 -6.2381 H 0 0 0 0 0 0 -2.8046 3.4107 -3.0669 H 0 0 0 0 0 0 -1.0168 0.2869 -1.9056 H 0 0 0 0 0 0 -3.1460 0.4779 0.6922 H 0 0 0 0 0 0 -1.7198 -0.3178 0.0836 H 0 0 0 0 0 0 1.6455 0.2427 2.5970 H 0 0 0 0 0 0 0.5108 -0.5433 -4.4587 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 28 1 0 0 0 M END > ZINC00985989 > 11_R_18_13_10_12 > -55.2092 > 9.09107e-05 > 1 > 11_R_18_13_10_12 > 11_R_18_13_10_12 > ZINC00985989-387 $$$$ ZINC01012103 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.3677 7.1443 -1.6111 C 0 0 0 0 0 0 -0.1197 7.6047 -2.9341 C 0 0 0 0 0 0 0.9780 6.9264 -3.3867 C 0 0 0 0 0 0 1.4213 6.0666 -2.4202 O 0 0 0 0 0 0 0.5948 6.2113 -1.3448 C 0 0 0 0 0 0 0.8919 5.3478 -0.1611 C 0 0 0 0 0 0 0.1479 4.0989 -0.1717 N 0 0 0 0 0 0 -0.2673 3.3460 -1.2556 C 0 0 0 0 0 0 -0.8926 2.2503 -0.7419 C 0 0 0 0 0 0 -0.8128 2.3889 0.6763 C 0 0 0 0 0 0 -0.1695 3.5100 1.0073 N 0 0 0 0 0 0 -1.3561 1.4297 1.6648 N 0 3 0 0 0 0 -1.9370 0.4274 1.2645 O 0 0 0 0 0 0 -1.1976 1.6855 2.8554 O 0 5 0 0 0 0 -1.6789 0.8585 -1.7817 Br 0 0 0 0 0 0 1.6821 7.0001 -4.6827 C 0 0 0 0 0 0 1.2723 7.7187 -5.5937 O 0 0 0 0 0 0 2.7812 6.2437 -4.7919 N 0 0 0 0 0 0 3.5219 6.2199 -5.9738 N 0 0 0 0 0 0 -1.1551 7.4558 -0.9390 H 0 0 0 0 0 0 -0.6694 8.3449 -3.4989 H 0 0 0 0 0 0 0.6579 5.8905 0.7561 H 0 0 0 0 0 0 1.9558 5.1116 -0.1227 H 0 0 0 0 0 0 -0.0900 3.6480 -2.2778 H 0 0 0 0 0 0 3.0724 5.6719 -4.0119 H 0 0 0 0 0 0 2.8909 6.4626 -6.7390 H 0 0 0 0 0 0 4.2309 6.9502 -5.9354 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC01012103 > 47.6632 > 7.33508e-05 > 1 > ZINC01012103-388 $$$$ ZINC01030545 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.4670 1.7517 0.9449 C 0 0 0 0 0 0 4.7074 1.0839 0.9456 C 0 0 0 0 0 0 4.9814 0.1016 -0.0227 C 0 0 0 0 0 0 4.0139 -0.2123 -0.9937 C 0 0 0 0 0 0 2.7735 0.4554 -0.9986 C 0 0 0 0 0 0 2.4865 1.4442 -0.0277 C 0 0 0 0 0 0 1.1803 2.1545 -0.0277 C 0 0 0 0 0 0 1.1323 3.6151 0.0926 C 0 0 0 0 0 0 -0.0643 4.2470 0.1347 C 0 0 0 0 0 0 -1.2488 3.4895 0.0535 N 0 0 0 0 0 0 -1.2957 2.1376 -0.0969 C 0 0 0 0 0 0 -2.3758 1.5505 -0.1895 O 0 0 0 0 0 0 0.0070 1.4716 -0.1288 C 0 0 0 0 0 0 -0.0680 0.0475 -0.1993 C 0 0 0 0 0 0 -0.0675 -1.1098 -0.2643 N 0 0 0 0 0 0 -2.4660 4.1778 0.1138 N 0 0 0 0 0 0 -0.1950 5.6268 0.2321 N 0 0 0 0 0 0 2.3417 4.3820 0.1061 C 0 0 0 0 0 0 3.2927 5.0419 0.1286 N 0 0 0 0 0 0 6.1729 -0.5392 -0.0201 F 0 0 0 0 0 0 3.2794 2.4897 1.7113 H 0 0 0 0 0 0 5.4530 1.3208 1.6903 H 0 0 0 0 0 0 4.2286 -0.9670 -1.7361 H 0 0 0 0 0 0 2.0570 0.2027 -1.7670 H 0 0 0 0 0 0 -3.1784 3.5585 -0.2758 H 0 0 0 0 0 0 -2.7041 4.3234 1.0925 H 0 0 0 0 0 0 0.5829 6.2726 0.1678 H 0 0 0 0 0 0 -1.1119 6.0423 0.1169 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 3 0 0 0 M END > ZINC01030545 > 41.8156 > 9.4305e-05 > 1 > ZINC01030545-389 $$$$ ZINC01031013 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 3.5221 3.8384 -0.9651 C 0 0 0 0 0 0 4.5702 4.7033 -0.7909 C 0 0 0 0 0 0 4.2377 5.8886 0.4422 S 0 0 0 0 0 0 2.6611 5.2056 0.7288 C 0 0 0 0 0 0 2.4297 4.1259 -0.0874 C 0 0 0 0 0 0 1.1652 3.3424 -0.0630 C 0 0 0 0 0 0 -0.1272 4.0221 0.0806 C 0 0 0 0 0 0 -1.2679 3.2951 0.1381 C 0 0 0 0 0 0 -1.1978 1.8919 0.0517 N 0 0 0 0 0 0 -0.0487 1.1826 -0.1140 C 0 0 0 0 0 0 -0.0756 -0.0467 -0.2068 O 0 0 0 0 0 0 1.1747 1.9842 -0.1628 C 0 0 0 0 0 0 2.3686 1.2061 -0.2475 C 0 0 0 0 0 0 3.3630 0.6150 -0.3269 N 0 0 0 0 0 0 -2.3976 1.1747 0.1276 N 0 0 0 0 0 0 -2.5299 3.8638 0.2595 N 0 0 0 0 0 0 -0.2016 5.4513 0.1095 C 0 0 0 0 0 0 -0.3166 6.6025 0.1625 N 0 0 0 0 0 0 3.5167 3.0384 -1.6918 H 0 0 0 0 0 0 5.5182 4.7192 -1.3111 H 0 0 0 0 0 0 2.0368 5.6531 1.4906 H 0 0 0 0 0 0 -2.2168 0.2495 -0.2651 H 0 0 0 0 0 0 -2.6281 1.0390 1.1095 H 0 0 0 0 0 0 -2.7064 4.8595 0.1984 H 0 0 0 0 0 0 -3.3460 3.2731 0.1524 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 3 0 0 0 M END > ZINC01031013 > 32.8824 > 2.38149e-05 > 1 > ZINC01031013-390 $$$$ ZINC01043999 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.4062 4.1414 0.2022 C 0 0 0 0 0 0 1.1691 3.4401 0.2699 O 0 0 0 0 0 0 1.1896 2.0751 0.0861 C 0 0 0 0 0 0 -0.0253 1.3725 0.1499 C 0 0 0 0 0 0 -0.0173 -0.0195 -0.0359 C 0 0 0 0 0 0 1.2089 -0.6631 -0.2801 C 0 0 0 0 0 0 2.3733 0.1393 -0.3241 C 0 0 0 0 0 0 2.3736 1.4688 -0.1473 N 0 0 0 0 0 0 3.9815 -0.5379 -0.6208 S 0 0 0 0 0 0 3.6214 -2.2685 -0.8055 C 0 0 0 0 0 0 4.6260 -3.2106 -1.0616 C 0 0 0 0 0 0 4.3638 -4.5185 -1.1932 N 0 0 0 0 0 0 3.0938 -4.8703 -1.0696 C 0 0 0 0 0 0 2.0485 -4.0930 -0.8397 N 0 0 0 0 0 0 2.3161 -2.7882 -0.7036 C 0 0 0 0 0 0 1.2620 -1.9949 -0.4632 N 0 0 0 0 0 0 2.8297 -6.1963 -1.1996 N 0 0 0 0 0 0 5.9063 -2.8477 -1.1870 N 0 0 0 0 0 0 2.8743 4.0288 -0.7769 H 0 0 0 0 0 0 2.2304 5.2042 0.3658 H 0 0 0 0 0 0 3.1010 3.7975 0.9699 H 0 0 0 0 0 0 -0.9480 1.9001 0.3392 H 0 0 0 0 0 0 -0.9406 -0.5782 0.0095 H 0 0 0 0 0 0 0.3921 -2.5010 -0.4129 H 0 0 0 0 0 0 1.8696 -6.4609 -1.3424 H 0 0 0 0 0 0 3.5571 -6.7685 -1.5950 H 0 0 0 0 0 0 6.6296 -3.5471 -1.2151 H 0 0 0 0 0 0 6.1651 -1.8945 -0.9767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC01043999 > -173.762 > 3.68873e-05 > 1 > ZINC01043999-391 $$$$ ZINC01043999 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.4281 4.1441 0.2379 C 0 0 0 0 0 0 1.1840 3.4530 0.2886 O 0 0 0 0 0 0 1.1892 2.0911 0.0961 C 0 0 0 0 0 0 -0.0314 1.3962 0.1435 C 0 0 0 0 0 0 -0.0384 0.0055 -0.0517 C 0 0 0 0 0 0 1.1842 -0.6524 -0.2900 C 0 0 0 0 0 0 2.3527 0.1398 -0.3175 C 0 0 0 0 0 0 2.3653 1.4650 -0.1322 N 0 0 0 0 0 0 3.9534 -0.5467 -0.6048 S 0 0 0 0 0 0 3.5940 -2.2716 -0.8051 C 0 0 0 0 0 0 4.6080 -3.1998 -1.0567 C 0 0 0 0 0 0 4.3395 -4.5007 -1.2081 N 0 0 0 0 0 0 3.0869 -4.9158 -1.1174 C 0 0 0 0 0 0 2.2862 -2.7842 -0.7217 C 0 0 0 0 0 0 1.2313 -1.9833 -0.4832 N 0 0 0 0 0 0 2.8452 -6.2433 -1.2757 N 0 0 0 0 0 0 5.8913 -2.8325 -1.1578 N 0 0 0 0 0 0 2.9047 4.0356 -0.7375 H 0 0 0 0 0 0 2.2597 5.2073 0.4078 H 0 0 0 0 0 0 3.1127 3.7893 1.0097 H 0 0 0 0 0 0 -0.9489 1.9381 0.3291 H 0 0 0 0 0 0 -0.9732 -0.5356 -0.0167 H 0 0 0 0 0 0 0.3325 -2.4359 -0.4399 H 0 0 0 0 0 0 1.9253 -6.6526 -1.2239 H 0 0 0 0 0 0 3.6249 -6.8643 -1.4561 H 0 0 0 0 0 0 6.6190 -3.5076 -1.3396 H 0 0 0 0 0 0 6.1655 -1.8645 -1.0540 H 0 0 0 0 0 0 2.0616 -4.1059 -0.8812 N 0 3 0 0 0 0 1.1226 -4.4974 -0.8246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 28 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC01043999 > -157.693 > 9.67554e-05 > 1 > ZINC01043999-392 $$$$ ZINC01050588 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.8841 -9.3214 -2.9326 C 0 0 0 0 0 0 0.1252 -8.6115 -2.0156 C 0 0 1 0 0 0 1.1197 -9.0341 -2.1592 H 0 0 0 0 0 0 0.2086 -7.1112 -2.2828 C 0 0 0 0 0 0 0.4341 -6.6869 -3.4184 O 0 0 0 0 0 0 0.0256 -6.3420 -1.1933 N 0 0 0 0 0 0 0.1028 -4.9454 -1.2271 C 0 0 0 0 0 0 -0.0810 -4.2394 -0.0969 C 0 0 0 0 0 0 -0.3914 -4.9603 1.0700 N 0 0 0 0 0 0 -0.4817 -6.3443 1.1295 N 0 0 0 0 0 0 -0.2713 -6.9879 0.0150 C 0 0 0 0 0 0 -0.3118 -8.7693 -0.2817 S 0 0 0 0 0 0 -0.0768 -2.7653 -0.0461 C 0 0 0 0 0 0 -0.4882 -2.0053 -1.1655 C 0 0 0 0 0 0 -0.4623 -0.5970 -1.1169 C 0 0 0 0 0 0 -0.0194 0.0535 0.0485 C 0 0 0 0 0 0 0.3757 -0.6967 1.1697 C 0 0 0 0 0 0 0.3633 -2.1025 1.1221 C 0 0 0 0 0 0 0.7423 -0.0392 2.3059 O 0 0 0 0 0 0 0.0656 1.4125 0.0998 O 0 0 0 0 0 0 -1.8844 -8.8997 -2.8271 H 0 0 0 0 0 0 -0.5942 -9.2275 -3.9801 H 0 0 0 0 0 0 -0.9431 -10.3848 -2.7007 H 0 0 0 0 0 0 0.3193 -4.5118 -2.1938 H 0 0 0 0 0 0 -0.5980 -4.4656 1.9329 H 0 0 0 0 0 0 -0.8310 -2.4943 -2.0654 H 0 0 0 0 0 0 -0.7691 -0.0190 -1.9763 H 0 0 0 0 0 0 0.6915 -2.6645 1.9836 H 0 0 0 0 0 0 0.2465 0.7621 2.3930 H 0 0 0 0 0 0 0.8395 1.6766 0.5757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01050588 > 2_S_12_4_1_3 > 6.22954 > 0.000101728 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC01050588-393 $$$$ ZINC01050590 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -8.3208 3.7463 1.1704 C 0 0 0 0 0 0 -7.3040 4.2613 0.1387 C 0 0 2 0 0 0 -7.7873 4.3850 -0.8305 H 0 0 0 0 0 0 -6.1199 3.3157 -0.0432 C 0 0 0 0 0 0 -6.3013 2.1267 -0.3158 O 0 0 0 0 0 0 -4.9159 3.8971 0.1120 N 0 0 0 0 0 0 -3.7109 3.2057 -0.0547 C 0 0 0 0 0 0 -2.5426 3.8525 0.1081 C 0 0 0 0 0 0 -2.6024 5.2048 0.4885 N 0 0 0 0 0 0 -3.7833 5.9123 0.6677 N 0 0 0 0 0 0 -4.8906 5.2511 0.4747 C 0 0 0 0 0 0 -6.5929 5.8373 0.6215 S 0 0 0 0 0 0 -1.2253 3.1958 0.0106 C 0 0 0 0 0 0 -1.0757 1.8276 0.3374 C 0 0 0 0 0 0 0.1830 1.2012 0.2304 C 0 0 0 0 0 0 1.2954 1.9431 -0.2106 C 0 0 0 0 0 0 1.1462 3.2985 -0.5436 C 0 0 0 0 0 0 -0.1053 3.9303 -0.4401 C 0 0 0 0 0 0 2.2515 3.9645 -0.9678 O 0 0 0 0 0 0 2.5340 1.3785 -0.3296 O 0 0 0 0 0 0 -7.8562 3.5895 2.1446 H 0 0 0 0 0 0 -9.1394 4.4541 1.3001 H 0 0 0 0 0 0 -8.7529 2.7962 0.8530 H 0 0 0 0 0 0 -3.8036 2.1616 -0.3200 H 0 0 0 0 0 0 -1.7452 5.7180 0.6749 H 0 0 0 0 0 0 -1.9221 1.2529 0.6840 H 0 0 0 0 0 0 0.2798 0.1576 0.4896 H 0 0 0 0 0 0 -0.1983 4.9691 -0.7191 H 0 0 0 0 0 0 2.9526 3.3227 -0.9520 H 0 0 0 0 0 0 2.5484 0.4642 -0.0905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01050590 > 2_R_12_4_1_3 > 3.25874 > 0.000150204 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC01050590-394 $$$$ ZINC01055538 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 8.6387 1.5424 0.1421 C 0 0 0 0 0 0 7.2409 0.9707 0.0772 C 0 0 0 0 0 0 6.0220 1.7377 0.0972 C 0 0 0 0 0 0 4.8669 0.9877 0.0255 C 0 0 0 0 0 0 5.2796 -0.7132 -0.0453 S 0 0 0 0 0 0 6.9919 -0.3814 0.0012 C 0 0 0 0 0 0 7.9006 -1.5524 0.0033 C 0 0 0 0 0 0 9.0278 -1.4861 0.4767 O 0 0 0 0 0 0 7.4803 -2.6708 -0.5769 N 0 0 0 0 0 0 3.5938 1.4797 0.0198 N 0 0 0 0 0 0 2.4265 0.8222 -0.1139 C 0 0 0 0 0 0 2.3113 -0.3998 -0.1689 O 0 0 0 0 0 0 1.1977 1.6813 -0.1027 C 0 0 0 0 0 0 0.0115 1.2162 0.4993 C 0 0 0 0 0 0 -1.1331 2.0345 0.4740 C 0 0 0 0 0 0 -1.0544 3.2821 -0.1667 C 0 0 0 0 0 0 0.0671 3.7297 -0.7632 N 0 0 0 0 0 0 1.1579 2.9385 -0.7406 C 0 0 0 0 0 0 6.0831 3.1607 0.1868 C 0 0 0 0 0 0 6.1004 4.3152 0.2551 N 0 0 0 0 0 0 9.0241 1.5146 1.1618 H 0 0 0 0 0 0 9.3324 0.9742 -0.4785 H 0 0 0 0 0 0 8.6970 2.5735 -0.2054 H 0 0 0 0 0 0 6.5572 -2.7253 -0.9762 H 0 0 0 0 0 0 8.1082 -3.4586 -0.5875 H 0 0 0 0 0 0 3.5134 2.4796 0.1216 H 0 0 0 0 0 0 -0.0218 0.2483 0.9795 H 0 0 0 0 0 0 -2.0560 1.7106 0.9323 H 0 0 0 0 0 0 -1.9138 3.9352 -0.2047 H 0 0 0 0 0 0 2.0286 3.3335 -1.2439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 19 20 3 0 0 0 M END > ZINC01055538 > -35.3229 > 0.000155169 > 1 > ZINC01055538-395 $$$$ ZINC01062037 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.6106 2.7031 -4.8976 C 0 0 0 0 0 0 2.6700 3.3245 -3.6137 C 0 0 0 0 0 0 3.6388 2.7868 -2.8078 C 0 0 0 0 0 0 4.5044 1.5020 -3.6067 S 0 0 0 0 0 0 3.5360 1.7010 -5.0464 C 0 0 0 0 0 0 4.0185 3.2665 -1.1360 S 0 0 0 0 0 0 3.1551 4.4035 -0.7848 O 0 0 0 0 0 0 5.4800 3.3282 -1.0013 O 0 0 0 0 0 0 3.5304 1.9586 -0.1274 N 0 0 0 0 0 0 2.3766 1.2665 -0.1197 C 0 0 0 0 0 0 1.1703 1.8261 -0.6326 C 0 0 0 0 0 0 -0.0408 1.0946 -0.6274 C 0 0 0 0 0 0 0.0019 -0.2001 -0.0915 C 0 0 0 0 0 0 1.1611 -0.7466 0.4142 C 0 0 0 0 0 0 2.3767 -0.0444 0.4233 C 0 0 0 0 0 0 0.8302 -2.0307 0.8578 N 0 0 0 0 0 0 1.4704 -2.6828 1.2811 H 0 0 0 0 0 0 -0.4727 -2.2653 0.6361 C 0 0 0 0 0 0 -1.0768 -3.2936 0.9068 O 0 0 0 0 0 0 -0.9920 -1.1686 0.0625 N 0 0 0 0 0 0 -1.9544 -1.0602 -0.2135 H 0 0 0 0 0 0 1.9029 3.0106 -5.6548 H 0 0 0 0 0 0 2.0176 4.1338 -3.3187 H 0 0 0 0 0 0 3.7137 1.0720 -5.9079 H 0 0 0 0 0 0 4.3119 1.5521 0.3592 H 0 0 0 0 0 0 1.1556 2.8309 -1.0284 H 0 0 0 0 0 0 -0.9545 1.5202 -1.0153 H 0 0 0 0 0 0 3.2718 -0.4964 0.8245 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC01062037 > -8.75361 > 0.000119485 > 1 > ZINC01062037-396 $$$$ ZINC01063723 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.9351 4.7625 -0.1568 C 0 0 0 0 0 0 5.0507 3.2523 0.0809 C 0 0 0 0 0 0 6.1986 2.5112 0.2570 C 0 0 0 0 0 0 6.1610 1.0440 0.5254 C 0 0 0 0 0 0 5.1545 0.3403 0.5785 O 0 0 0 0 0 0 7.3295 0.4233 0.7455 N 0 0 0 0 0 0 8.5446 0.9735 0.7351 C 0 0 0 0 0 0 9.5537 0.3177 0.9593 O 0 0 0 0 0 0 8.6000 2.2777 0.4585 N 0 0 0 0 0 0 7.5671 3.0924 0.1956 C 0 0 0 0 0 0 7.8536 4.2522 -0.0885 O 0 0 0 0 0 0 3.6941 2.6653 0.0936 C 0 0 0 0 0 0 2.9907 2.5703 1.3140 C 0 0 0 0 0 0 1.6930 2.0254 1.3505 C 0 0 0 0 0 0 1.0825 1.5796 0.1644 C 0 0 0 0 0 0 1.7685 1.6900 -1.0618 C 0 0 0 0 0 0 3.0647 2.2407 -1.1016 C 0 0 0 0 0 0 3.6954 2.3633 -2.3079 O 0 0 0 0 0 0 -0.1744 1.0518 0.2142 O 0 0 0 0 0 0 4.4995 4.9553 -1.1377 H 0 0 0 0 0 0 4.2573 5.1906 0.5830 H 0 0 0 0 0 0 5.8429 5.3506 -0.0900 H 0 0 0 0 0 0 7.2807 -0.5647 0.9394 H 0 0 0 0 0 0 9.5179 2.6931 0.4286 H 0 0 0 0 0 0 3.4500 2.9055 2.2318 H 0 0 0 0 0 0 1.1657 1.9455 2.2901 H 0 0 0 0 0 0 1.3081 1.3621 -1.9817 H 0 0 0 0 0 0 4.4842 2.8802 -2.2610 H 0 0 0 0 0 0 -0.4869 0.7392 -0.6209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01063723 > -25.4267 > 8.65426e-05 > 1 > ZINC01063723-397 $$$$ ZINC01075791 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.6942 2.2597 0.1109 C 0 0 0 0 0 0 2.4089 1.4303 0.0332 C 0 0 0 0 0 0 2.3892 0.1734 -0.4897 C 0 0 0 0 0 0 1.1757 -0.6442 -0.5766 C 0 0 0 0 0 0 1.1473 -1.7617 -1.0877 O 0 0 0 0 0 0 0.0594 -0.0491 -0.0495 N 0 0 0 0 0 0 0.0513 1.2373 0.4575 N 0 0 0 0 0 0 1.1218 1.9645 0.5166 C 0 0 0 0 0 0 0.9936 3.3593 1.0938 C 0 0 0 0 0 0 1.9064 4.1859 1.1179 O 0 0 0 0 0 0 -0.2199 3.6708 1.5876 N 0 0 0 0 0 0 -0.4745 4.9377 2.1149 N 0 0 0 0 0 0 -1.1872 -0.7433 -0.0438 C 0 0 0 0 0 0 -1.3176 -2.0198 0.5546 C 0 0 0 0 0 0 -2.5682 -2.6677 0.5841 C 0 0 0 0 0 0 -3.6998 -2.0426 0.0293 C 0 0 0 0 0 0 -3.5829 -0.7674 -0.5536 C 0 0 0 0 0 0 -2.3336 -0.1169 -0.5857 C 0 0 0 0 0 0 -4.9009 -2.6640 0.0612 F 0 0 0 0 0 0 3.5627 -0.4561 -1.0008 C 0 0 0 0 0 0 4.5536 -0.9100 -1.3932 N 0 0 0 0 0 0 4.5760 1.7183 -0.2305 H 0 0 0 0 0 0 3.6143 3.1551 -0.5076 H 0 0 0 0 0 0 3.8970 2.5677 1.1378 H 0 0 0 0 0 0 -0.9732 2.9955 1.5530 H 0 0 0 0 0 0 -0.3381 4.9170 3.1243 H 0 0 0 0 0 0 0.2255 5.5775 1.7352 H 0 0 0 0 0 0 -0.4589 -2.5137 0.9865 H 0 0 0 0 0 0 -2.6635 -3.6459 1.0317 H 0 0 0 0 0 0 -4.4562 -0.2922 -0.9754 H 0 0 0 0 0 0 -2.2600 0.8617 -1.0369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 20 21 3 0 0 0 M END > ZINC01075791 > 73.6441 > 0.000110905 > 1 > ZINC01075791-398 $$$$ ZINC01086099 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.8114 3.4719 -0.3734 C 0 0 0 0 0 0 0.9192 1.9655 -0.2495 C 0 0 0 0 0 0 -0.2274 1.1622 -0.2788 C 0 0 0 0 0 0 -0.1175 -0.2352 -0.1601 C 0 0 0 0 0 0 1.1296 -0.9068 -0.0061 C 0 0 0 0 0 0 2.2803 -0.0521 0.0241 C 0 0 0 0 0 0 2.1681 1.3476 -0.0954 C 0 0 0 0 0 0 3.5187 -0.5948 0.1722 N 0 0 0 0 0 0 3.7062 -1.9160 0.2934 N 0 0 0 0 0 0 2.6274 -2.7342 0.2650 C 0 0 0 0 0 0 1.3854 -2.2799 0.1217 N 0 0 0 0 0 0 0.5205 -3.3044 0.1260 C 0 0 0 0 0 0 1.2397 -4.4266 0.2757 N 0 0 0 0 0 0 2.5974 -4.0652 0.3669 N 0 0 0 0 0 0 -1.2390 -3.2896 -0.0445 S 0 0 0 0 0 0 -1.5952 -5.0092 0.4565 C 0 0 0 0 0 0 -3.0826 -5.3551 0.4982 C 0 0 0 0 0 0 -3.4909 -6.2344 1.2545 O 0 0 0 0 0 0 -3.9001 -4.6794 -0.3209 N 0 0 0 0 0 0 -5.2658 -4.9565 -0.3546 N 0 0 0 0 0 0 0.7028 3.9250 0.6125 H 0 0 0 0 0 0 1.7009 3.8897 -0.8463 H 0 0 0 0 0 0 -0.0520 3.7537 -0.9771 H 0 0 0 0 0 0 -1.2040 1.6127 -0.3917 H 0 0 0 0 0 0 -1.0501 -0.7662 -0.1916 H 0 0 0 0 0 0 3.0651 1.9497 -0.0657 H 0 0 0 0 0 0 -1.1056 -5.6996 -0.2310 H 0 0 0 0 0 0 -1.1713 -5.1882 1.4455 H 0 0 0 0 0 0 -3.5271 -3.9564 -0.9213 H 0 0 0 0 0 0 -5.3886 -5.9304 -0.0740 H 0 0 0 0 0 0 -5.7351 -4.3890 0.3490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01086099 > 36.5674 > 9.89079e-05 > 1 > ZINC01086099-399 $$$$ ZINC01096824 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.3218 -2.8801 -2.0027 C 0 0 0 0 0 0 4.3813 -3.2750 -0.2254 S 0 0 0 0 0 0 5.5905 -4.0779 0.0099 O 0 0 0 0 0 0 3.0643 -3.7771 0.1861 O 0 0 0 0 0 0 4.6578 -1.7480 0.5180 N 0 0 0 0 0 0 3.7914 -0.6676 0.3622 C 0 0 0 0 0 0 2.5215 -0.4498 0.3229 N 0 0 0 0 0 0 2.4217 0.8889 0.1178 N 0 0 0 0 0 0 3.6991 1.5153 0.0066 N 0 0 0 0 0 0 4.5508 0.4759 0.1626 C 0 0 0 0 0 0 5.8484 0.1779 0.1551 C 0 0 0 0 0 0 5.9398 -1.1927 0.3569 N 0 0 0 0 0 0 6.8681 1.0785 -0.0555 N 0 0 0 0 0 0 1.2723 1.6004 0.0199 C 0 0 0 0 0 0 0.0674 1.0768 0.5422 C 0 0 0 0 0 0 -1.1342 1.8062 0.4490 C 0 0 0 0 0 0 -1.1445 3.0685 -0.1719 C 0 0 0 0 0 0 0.0464 3.5990 -0.7008 C 0 0 0 0 0 0 1.2480 2.8690 -0.6063 C 0 0 0 0 0 0 -2.6137 3.9633 -0.2875 Cl 0 0 0 0 0 0 5.2391 -2.3698 -2.2852 H 0 0 0 0 0 0 4.2190 -3.8110 -2.5550 H 0 0 0 0 0 0 3.4596 -2.2421 -2.1885 H 0 0 0 0 0 0 3.8781 2.3100 0.6033 H 0 0 0 0 0 0 6.7663 -1.7687 0.2588 H 0 0 0 0 0 0 6.6773 2.0492 -0.2638 H 0 0 0 0 0 0 7.8457 0.8253 -0.0252 H 0 0 0 0 0 0 0.0615 0.1085 1.0215 H 0 0 0 0 0 0 -2.0477 1.3959 0.8533 H 0 0 0 0 0 0 0.0360 4.5649 -1.1835 H 0 0 0 0 0 0 2.1466 3.2875 -1.0331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01096824 > 17.0973 > 0.000120708 > 1 > ZINC01096824-400 $$$$ ZINC01106884 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.1315 -0.0085 -1.1227 C 0 0 0 0 0 0 0.9724 -0.6417 -0.6348 C 0 0 0 0 0 0 -0.1714 0.1215 -0.3273 C 0 0 0 0 0 0 -0.1608 1.5246 -0.4983 C 0 0 0 0 0 0 1.0020 2.1513 -1.0007 C 0 0 0 0 0 0 2.1453 1.3872 -1.3081 C 0 0 0 0 0 0 -1.3896 2.3184 -0.1791 C 0 0 0 0 0 0 -2.5938 1.8478 -0.2710 N 0 0 0 0 0 0 -3.3924 2.8891 0.0968 N 0 0 0 0 0 0 -2.7108 3.9601 0.4926 C 0 0 0 0 0 0 -3.1309 4.9967 1.0032 O 0 0 0 0 0 0 -1.4479 3.6233 0.2846 N 0 0 0 0 0 0 -0.3672 4.3844 0.7380 N 0 0 0 0 0 0 -4.8421 2.7195 0.1663 C 0 0 0 0 0 0 -5.4880 2.7835 -1.2208 C 0 0 0 0 0 0 -5.0204 3.5072 -2.1011 O 0 0 0 0 0 0 -6.5870 2.0421 -1.4138 N 0 0 0 0 0 0 -7.2461 2.0652 -2.6412 N 0 0 0 0 0 0 3.0082 -0.5940 -1.3607 H 0 0 0 0 0 0 0.9592 -1.7136 -0.4991 H 0 0 0 0 0 0 -1.0578 -0.3748 0.0423 H 0 0 0 0 0 0 1.0224 3.2195 -1.1620 H 0 0 0 0 0 0 3.0316 1.8727 -1.6909 H 0 0 0 0 0 0 -0.6907 5.3489 0.8189 H 0 0 0 0 0 0 -0.1209 4.0716 1.6747 H 0 0 0 0 0 0 -5.0659 1.7648 0.6426 H 0 0 0 0 0 0 -5.2900 3.4961 0.7889 H 0 0 0 0 0 0 -6.9616 1.4653 -0.6748 H 0 0 0 0 0 0 -7.0760 2.9800 -3.0618 H 0 0 0 0 0 0 -6.8146 1.3795 -3.2586 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01106884 > 27.3664 > 4.5348e-05 > 1 > ZINC01106884-401 $$$$ ZINC01106885 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.2136 1.5561 0.0252 C 0 0 0 0 0 0 0.0415 0.9410 -0.1450 C 0 0 0 0 0 0 1.2079 1.7267 -0.2182 C 0 0 0 0 0 0 1.1237 3.1331 -0.1250 C 0 0 0 0 0 0 -0.1367 3.7455 0.0477 C 0 0 0 0 0 0 -1.3022 2.9582 0.1217 C 0 0 0 0 0 0 2.3841 3.9827 -0.2001 C 0 0 0 0 0 0 2.8375 4.2655 -1.6289 C 0 0 0 0 0 0 2.3136 3.8742 -2.7404 N 0 0 0 0 0 0 3.1646 4.4232 -3.6607 N 0 0 0 0 0 0 4.1348 5.1727 -3.1219 C 0 0 0 0 0 0 4.9823 5.8588 -3.6890 O 0 0 0 0 0 0 3.9537 5.0457 -1.8143 N 0 0 0 0 0 0 4.7046 5.6880 -0.8267 N 0 0 0 0 0 0 2.9166 4.2428 -5.0890 C 0 0 0 0 0 0 3.3302 2.8461 -5.5620 C 0 0 0 0 0 0 4.2936 2.2694 -5.0546 O 0 0 0 0 0 0 2.6161 2.3053 -6.5582 N 0 0 0 0 0 0 2.9321 1.0390 -7.0466 N 0 0 0 0 0 0 -2.1080 0.9526 0.0806 H 0 0 0 0 0 0 0.1100 -0.1345 -0.2214 H 0 0 0 0 0 0 2.1656 1.2447 -0.3539 H 0 0 0 0 0 0 -0.2172 4.8205 0.1212 H 0 0 0 0 0 0 -2.2653 3.4300 0.2517 H 0 0 0 0 0 0 2.2174 4.9285 0.3160 H 0 0 0 0 0 0 3.1879 3.4749 0.3335 H 0 0 0 0 0 0 5.5568 5.1513 -0.6747 H 0 0 0 0 0 0 4.9928 6.5916 -1.2021 H 0 0 0 0 0 0 1.8578 4.4101 -5.2885 H 0 0 0 0 0 0 3.4696 4.9818 -5.6715 H 0 0 0 0 0 0 1.8204 2.7890 -6.9485 H 0 0 0 0 0 0 3.6849 1.1284 -7.7269 H 0 0 0 0 0 0 3.3090 0.4960 -6.2687 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01106885 > 31.2149 > 7.8286e-05 > 1 > ZINC01106885-402 $$$$ ZINC01117154 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -11.5444 -2.1425 -1.0273 C 0 0 0 0 0 0 -10.2770 -2.7734 -0.4888 C 0 0 0 0 0 0 -10.0501 -4.1545 -0.6538 C 0 0 0 0 0 0 -8.8756 -4.7432 -0.1462 C 0 0 0 0 0 0 -7.9108 -3.9582 0.5215 C 0 0 0 0 0 0 -8.1538 -2.5754 0.7026 C 0 0 0 0 0 0 -9.3290 -1.9866 0.1956 C 0 0 0 0 0 0 -6.6664 -4.6062 1.0590 C 0 0 0 0 0 0 -6.7103 -5.7532 1.5003 O 0 0 0 0 0 0 -5.5701 -3.8436 0.9293 N 0 0 0 0 0 0 -4.3050 -4.1088 1.2904 C 0 0 0 0 0 0 -3.9136 -5.1274 1.8537 O 0 0 0 0 0 0 -3.2957 -3.0143 0.9670 C 0 0 0 0 0 0 -3.3389 -2.4976 -0.7773 S 0 0 0 0 0 0 -2.0174 -1.3384 -0.7413 C 0 0 0 0 0 0 -1.3731 -0.9638 -1.8467 N 0 0 0 0 0 0 -1.5418 -1.2888 -2.7870 H 0 0 0 0 0 0 -0.4195 -0.0605 -1.5288 N 0 0 0 0 0 0 -0.5782 0.0406 -0.2171 C 0 0 0 0 0 0 -1.5518 -0.7247 0.3419 N 0 0 0 0 0 0 0.2015 0.8814 0.5625 N 0 0 0 0 0 0 -12.3356 -2.1919 -0.2788 H 0 0 0 0 0 0 -11.3809 -1.0962 -1.2865 H 0 0 0 0 0 0 -11.8868 -2.6610 -1.9234 H 0 0 0 0 0 0 -10.7770 -4.7707 -1.1637 H 0 0 0 0 0 0 -8.7120 -5.8054 -0.2689 H 0 0 0 0 0 0 -7.4556 -1.9565 1.2471 H 0 0 0 0 0 0 -9.5059 -0.9306 0.3437 H 0 0 0 0 0 0 -5.7237 -2.9638 0.4728 H 0 0 0 0 0 0 -2.2928 -3.3729 1.2043 H 0 0 0 0 0 0 -3.4854 -2.1569 1.6135 H 0 0 0 0 0 0 1.0292 1.2766 0.1453 H 0 0 0 0 0 0 0.1719 0.7628 1.5625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01117154 > -69.6861 > 0.000147081 > 1 > ZINC01117154-403 $$$$ ZINC01204091 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.4462 2.9450 0.6018 C 0 0 0 0 0 0 -2.4491 1.8592 0.2210 C 0 0 0 0 0 0 -2.8656 0.7885 -0.2113 O 0 0 0 0 0 0 -1.1520 2.1750 0.3793 N 0 0 0 0 0 0 0.0050 1.3890 0.1218 C 0 0 0 0 0 0 1.2382 2.0666 0.0223 C 0 0 0 0 0 0 2.4298 1.3555 -0.2149 C 0 0 0 0 0 0 2.4107 -0.0466 -0.3471 C 0 0 0 0 0 0 1.1806 -0.7301 -0.2387 C 0 0 0 0 0 0 -0.0120 -0.0207 -0.0019 C 0 0 0 0 0 0 3.5709 -0.6894 -0.5769 N 0 0 0 0 0 0 3.7877 -2.1073 -0.8424 C 0 0 1 0 0 0 3.1085 -2.4590 -1.6201 H 0 0 0 0 0 0 5.2296 -2.4128 -1.2788 C 0 0 0 0 0 0 5.7715 -1.7927 -2.1889 O 0 0 0 0 0 0 5.8419 -3.3481 -0.5490 N 0 0 0 0 0 0 5.1473 -3.8237 0.4767 C 0 0 0 0 0 0 5.5760 -4.6840 1.2397 O 0 0 0 0 0 0 3.5698 -3.0992 0.6539 S 0 0 0 0 0 0 -3.3114 3.8264 -0.0249 H 0 0 0 0 0 0 -4.4670 2.5858 0.4659 H 0 0 0 0 0 0 -3.3242 3.2298 1.6467 H 0 0 0 0 0 0 -0.9765 3.1182 0.6843 H 0 0 0 0 0 0 1.2839 3.1411 0.1202 H 0 0 0 0 0 0 3.3592 1.9006 -0.2908 H 0 0 0 0 0 0 1.1284 -1.8036 -0.3341 H 0 0 0 0 0 0 -0.9278 -0.5851 0.0869 H 0 0 0 0 0 0 4.3502 -0.1215 -0.8891 H 0 0 0 0 0 0 6.7822 -3.6451 -0.7384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > ZINC01204091 > 12_R_19_11_14_13 > -27.5668 > 0.000112407 > 1 > 12_R_19_11_14_13 > 12_R_19_11_14_13 > ZINC01204091-404 $$$$ ZINC01204093 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.4050 8.3130 6.3774 C 0 0 0 0 0 0 1.2502 7.5414 5.7535 C 0 0 0 0 0 0 0.2912 7.2291 6.4532 O 0 0 0 0 0 0 1.3840 7.2415 4.4499 N 0 0 0 0 0 0 0.4923 6.5441 3.5890 C 0 0 0 0 0 0 -0.8830 6.3558 3.8647 C 0 0 0 0 0 0 -1.7057 5.6684 2.9524 C 0 0 0 0 0 0 -1.1726 5.1651 1.7463 C 0 0 0 0 0 0 0.1942 5.3596 1.4670 C 0 0 0 0 0 0 1.0183 6.0472 2.3781 C 0 0 0 0 0 0 -1.9262 4.4996 0.8513 N 0 0 0 0 0 0 -3.3236 4.0954 0.9609 C 0 0 2 0 0 0 -3.5032 3.5942 1.9129 H 0 0 0 0 0 0 -3.7574 3.1553 -0.1752 C 0 0 0 0 0 0 -3.1158 2.1476 -0.4570 O 0 0 0 0 0 0 -4.8340 3.5641 -0.8506 N 0 0 0 0 0 0 -5.3264 4.7422 -0.4898 C 0 0 0 0 0 0 -6.3098 5.2519 -1.0183 O 0 0 0 0 0 0 -4.4347 5.5127 0.7970 S 0 0 0 0 0 0 2.5604 9.2587 5.8585 H 0 0 0 0 0 0 2.1917 8.5323 7.4242 H 0 0 0 0 0 0 3.3241 7.7289 6.3345 H 0 0 0 0 0 0 2.2606 7.5146 4.0369 H 0 0 0 0 0 0 -1.3356 6.7350 4.7684 H 0 0 0 0 0 0 -2.7480 5.5383 3.1990 H 0 0 0 0 0 0 0.6246 4.9864 0.5494 H 0 0 0 0 0 0 2.0621 6.1818 2.1365 H 0 0 0 0 0 0 -1.4295 3.9612 0.1508 H 0 0 0 0 0 0 -5.2235 3.0343 -1.6094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > ZINC01204093 > 12_S_19_11_14_13 > -27.5659 > 7.51753e-05 > 1 > 12_S_19_11_14_13 > 12_S_19_11_14_13 > ZINC01204093-405 $$$$ ZINC01257121 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.3465 3.7106 -1.1399 C 0 0 0 0 0 0 -6.1242 3.0243 -1.0115 C 0 0 0 0 0 0 -6.0857 1.6945 -0.5374 C 0 0 0 0 0 0 -7.3053 1.0651 -0.2027 C 0 0 0 0 0 0 -8.5412 1.7337 -0.3425 C 0 0 0 0 0 0 -8.5533 3.0706 -0.8019 C 0 0 0 0 0 0 -9.8117 1.0314 0.0401 C 0 0 0 0 0 0 -9.8331 0.1879 0.9359 O 0 0 0 0 0 0 -10.8882 1.3335 -0.6981 N 0 0 0 0 0 0 -12.1187 0.7284 -0.4452 N 0 0 0 0 0 0 -4.8037 0.9796 -0.3937 C 0 0 0 0 0 0 -4.6762 -0.3643 -0.8064 C 0 0 0 0 0 0 -3.4533 -1.0464 -0.6682 C 0 0 0 0 0 0 -2.3372 -0.3931 -0.1151 C 0 0 0 0 0 0 -2.4386 0.9555 0.3000 C 0 0 0 0 0 0 -3.6749 1.6231 0.1618 C 0 0 0 0 0 0 -1.3674 1.6811 0.8913 N 0 0 0 0 0 0 -0.0497 1.4203 0.8708 C 0 0 0 0 0 0 0.4904 0.4801 0.2941 O 0 0 0 0 0 0 -7.3557 4.7311 -1.4951 H 0 0 0 0 0 0 -5.2069 3.5258 -1.2841 H 0 0 0 0 0 0 -7.2965 0.0522 0.1765 H 0 0 0 0 0 0 -9.4800 3.6197 -0.8869 H 0 0 0 0 0 0 -10.8144 1.9977 -1.4540 H 0 0 0 0 0 0 -12.1813 -0.1310 -0.9883 H 0 0 0 0 0 0 -12.1303 0.4542 0.5382 H 0 0 0 0 0 0 -5.5215 -0.8796 -1.2392 H 0 0 0 0 0 0 -3.3696 -2.0755 -0.9858 H 0 0 0 0 0 0 -1.4180 -0.9505 -0.0119 H 0 0 0 0 0 0 -3.7700 2.6475 0.4901 H 0 0 0 0 0 0 -1.6245 2.5318 1.3646 H 0 0 0 0 0 0 0.4973 2.1877 1.4400 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M END > ZINC01257121 > 13.9117 > 0.000185608 > 1 > ZINC01257121-406 $$$$ ZINC01257173 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.0871 5.9941 0.1385 C 0 0 0 0 0 0 0.1096 5.2616 0.2144 C 0 0 0 0 0 0 0.0723 3.8557 0.2396 C 0 0 0 0 0 0 -1.1641 3.1664 0.1783 C 0 0 0 0 0 0 -2.3747 3.9059 0.1033 C 0 0 0 0 0 0 -2.3185 5.3164 0.0870 C 0 0 0 0 0 0 -3.6938 3.2500 0.0409 C 0 0 0 0 0 0 -4.0482 2.4399 -1.0592 C 0 0 0 0 0 0 -5.3129 1.8254 -1.1215 C 0 0 0 0 0 0 -6.2399 2.0135 -0.0790 C 0 0 0 0 0 0 -5.9007 2.8133 1.0371 C 0 0 0 0 0 0 -4.6331 3.4346 1.0776 C 0 0 0 0 0 0 -6.8786 3.0526 2.1515 C 0 0 0 0 0 0 -6.8743 4.1040 2.7906 O 0 0 0 0 0 0 -7.6947 2.0304 2.4421 N 0 0 0 0 0 0 -8.6142 2.1270 3.4860 N 0 0 0 0 0 0 -1.2567 1.7469 0.2447 N 0 0 0 0 0 0 -0.3234 0.8136 0.0004 C 0 0 0 0 0 0 0.8355 1.0263 -0.3464 O 0 0 0 0 0 0 -1.0616 7.0742 0.1221 H 0 0 0 0 0 0 1.0587 5.7757 0.2601 H 0 0 0 0 0 0 1.0098 3.3262 0.3192 H 0 0 0 0 0 0 -3.2346 5.8865 0.0289 H 0 0 0 0 0 0 -3.3463 2.3024 -1.8702 H 0 0 0 0 0 0 -5.5755 1.2208 -1.9781 H 0 0 0 0 0 0 -7.2150 1.5545 -0.1569 H 0 0 0 0 0 0 -4.3770 4.0639 1.9198 H 0 0 0 0 0 0 -7.6218 1.1617 1.9343 H 0 0 0 0 0 0 -8.2170 2.7499 4.1907 H 0 0 0 0 0 0 -9.4588 2.5800 3.1408 H 0 0 0 0 0 0 -2.1798 1.3951 0.4467 H 0 0 0 0 0 0 -0.7480 -0.1924 0.1402 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M END > ZINC01257173 > 14.209 > 0.000107441 > 1 > ZINC01257173-407 $$$$ ZINC01258193 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.5645 2.4798 -0.9681 C 0 0 0 0 0 0 -3.8360 3.4748 -0.0137 C 0 0 0 0 0 0 -2.8593 3.8214 0.9376 C 0 0 0 0 0 0 -1.5952 3.1818 0.9371 C 0 0 0 0 0 0 -1.3212 2.1740 -0.0249 C 0 0 0 0 0 0 -2.3149 1.8339 -0.9677 C 0 0 0 0 0 0 -0.0267 1.4720 -0.0738 C 0 0 0 0 0 0 1.1495 2.1538 -0.4522 C 0 0 0 0 0 0 2.3879 1.4838 -0.5026 C 0 0 0 0 0 0 2.4719 0.1130 -0.1640 C 0 0 0 0 0 0 1.2928 -0.5737 0.1973 C 0 0 0 0 0 0 0.0570 0.1007 0.2439 C 0 0 0 0 0 0 3.7758 -0.6313 -0.2311 C 0 0 0 0 0 0 3.8126 -1.8345 -0.4862 O 0 0 0 0 0 0 4.8711 0.0789 0.0717 N 0 0 0 0 0 0 6.1295 -0.5218 0.0822 N 0 0 0 0 0 0 -0.5891 3.4660 1.9038 N 0 0 0 0 0 0 -0.4304 4.5489 2.6808 C 0 0 0 0 0 0 -1.1544 5.5409 2.6896 O 0 0 0 0 0 0 -4.3138 2.2108 -1.6987 H 0 0 0 0 0 0 -4.7956 3.9713 -0.0049 H 0 0 0 0 0 0 -3.1085 4.5762 1.6684 H 0 0 0 0 0 0 -2.1122 1.0705 -1.7050 H 0 0 0 0 0 0 1.0952 3.2001 -0.7200 H 0 0 0 0 0 0 3.2633 2.0306 -0.8217 H 0 0 0 0 0 0 1.3363 -1.6277 0.4365 H 0 0 0 0 0 0 -0.8356 -0.4411 0.5238 H 0 0 0 0 0 0 4.7912 1.0489 0.3366 H 0 0 0 0 0 0 6.0002 -1.5043 0.3281 H 0 0 0 0 0 0 6.5106 -0.5062 -0.8623 H 0 0 0 0 0 0 0.1416 2.7741 1.9672 H 0 0 0 0 0 0 0.4646 4.4353 3.3116 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M END > ZINC01258193 > 16.7759 > 4.92031e-05 > 1 > ZINC01258193-408 $$$$ ZINC01260189 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6916 3.5103 0.5492 C 0 0 0 0 0 0 -3.7898 2.6481 0.7224 C 0 0 0 0 0 0 -3.6868 1.2762 0.4067 C 0 0 0 0 0 0 -2.4552 0.7891 -0.0860 C 0 0 0 0 0 0 -1.3412 1.6394 -0.2583 C 0 0 0 0 0 0 -1.4713 3.0122 0.0581 C 0 0 0 0 0 0 -0.1518 1.0585 -0.7801 N 0 0 0 0 0 0 1.1027 1.5392 -0.7797 C 0 0 0 0 0 0 1.4669 2.6050 -0.2904 O 0 0 0 0 0 0 -4.8385 0.3730 0.5865 C 0 0 0 0 0 0 -4.6751 -0.9016 1.1727 C 0 0 0 0 0 0 -5.7740 -1.7659 1.3490 C 0 0 0 0 0 0 -7.0656 -1.3736 0.9285 C 0 0 0 0 0 0 -7.2365 -0.0952 0.3571 C 0 0 0 0 0 0 -6.1343 0.7647 0.1848 C 0 0 0 0 0 0 -8.2563 -2.2694 1.1208 C 0 0 0 0 0 0 -9.3807 -1.8080 1.3131 O 0 0 0 0 0 0 -8.0224 -3.5831 0.9996 N 0 0 0 0 0 0 -9.0603 -4.5068 1.1194 N 0 0 0 0 0 0 -2.7836 4.5586 0.7934 H 0 0 0 0 0 0 -4.7173 3.0457 1.1089 H 0 0 0 0 0 0 -2.3742 -0.2577 -0.3380 H 0 0 0 0 0 0 -0.6536 3.7051 -0.0735 H 0 0 0 0 0 0 -0.2524 0.1390 -1.1778 H 0 0 0 0 0 0 1.7809 0.8278 -1.2757 H 0 0 0 0 0 0 -3.6978 -1.2149 1.5105 H 0 0 0 0 0 0 -5.6140 -2.7223 1.8250 H 0 0 0 0 0 0 -8.2212 0.2282 0.0478 H 0 0 0 0 0 0 -6.2895 1.7347 -0.2653 H 0 0 0 0 0 0 -7.0963 -3.9139 0.7742 H 0 0 0 0 0 0 -9.2133 -4.7033 2.1071 H 0 0 0 0 0 0 -9.9118 -4.0598 0.7768 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01260189 > 16.576 > 0.000105744 > 1 > ZINC01260189-409 $$$$ ZINC01301179 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.8756 10.0013 -1.3700 C 0 0 0 0 0 0 -6.0198 9.1586 -1.3674 C 0 0 0 0 0 0 -5.8832 7.7489 -1.3640 C 0 0 0 0 0 0 -4.5747 7.2380 -1.3641 C 0 0 0 0 0 0 -3.4702 8.0514 -1.3666 C 0 0 0 0 0 0 -3.5699 9.4525 -1.3695 C 0 0 0 0 0 0 -2.2745 7.1732 -1.3636 C 0 0 0 0 0 0 -1.1076 7.5612 -1.3562 O 0 0 0 0 0 0 -2.7361 5.8980 -1.3624 N 0 0 0 0 0 0 -4.0906 5.8357 -1.3593 C 0 0 0 0 0 0 -4.8070 4.8360 -1.3469 O 0 0 0 0 0 0 -1.8662 4.7154 -1.3557 C 0 0 0 0 0 0 -1.5340 4.2445 0.0721 C 0 0 0 0 0 0 -0.6536 3.0395 0.0697 C 0 0 0 0 0 0 0.7105 3.1208 0.0273 N 0 0 0 0 0 0 1.0123 1.8373 -0.0118 C 0 0 0 0 0 0 -0.0537 1.0412 -0.0087 N 0 0 0 0 0 0 -0.0798 0.0333 -0.0403 H 0 0 0 0 0 0 -1.1655 1.8089 0.0321 N 0 0 0 0 0 0 2.2919 1.3344 -0.0571 N 0 0 0 0 0 0 -5.0031 11.0746 -1.3723 H 0 0 0 0 0 0 -7.0070 9.5989 -1.3676 H 0 0 0 0 0 0 -6.7412 7.0909 -1.3615 H 0 0 0 0 0 0 -2.6869 10.0766 -1.3710 H 0 0 0 0 0 0 -0.9400 4.9329 -1.8913 H 0 0 0 0 0 0 -2.3442 3.9021 -1.9053 H 0 0 0 0 0 0 -2.4483 4.0083 0.6182 H 0 0 0 0 0 0 -1.0324 5.0384 0.6269 H 0 0 0 0 0 0 2.5053 0.3507 -0.0878 H 0 0 0 0 0 0 3.0693 1.9780 -0.0600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01301179 > 3.41602 > 5.19086e-05 > 1 > ZINC01301179-410 $$$$ ZINC01312113 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.2178 4.8738 -1.0215 C 0 0 0 0 0 0 -1.1311 3.9779 -1.0235 C 0 0 0 0 0 0 -0.1471 4.0415 -0.0077 C 0 0 0 0 0 0 -0.2555 5.0363 0.9880 C 0 0 0 0 0 0 -1.3431 5.9339 0.9904 C 0 0 0 0 0 0 -2.3253 5.8501 -0.0132 C 0 0 0 0 0 0 -1.4513 6.8890 1.9586 O 0 0 0 0 0 0 0.9673 3.1942 0.0101 N 0 0 0 0 0 0 0.8410 1.9278 0.0135 C 0 0 0 0 0 0 -0.3686 1.1455 0.0345 N 0 0 0 0 0 0 -0.0938 -0.0842 0.0398 C 0 0 0 0 0 0 1.3489 -0.5902 0.0208 C 0 0 0 0 0 0 2.3215 0.9264 0.0028 S 0 0 0 0 0 0 1.6826 -1.4262 1.2898 C 0 0 0 0 0 0 1.6593 -0.6870 2.5050 O 0 0 0 0 0 0 1.6455 -1.4316 -1.2537 C 0 0 0 0 0 0 1.5790 -0.6988 -2.4714 O 0 0 0 0 0 0 -1.0933 -1.0222 0.0627 O 0 0 0 0 0 0 -2.9681 4.8126 -1.7953 H 0 0 0 0 0 0 -1.0581 3.2355 -1.8054 H 0 0 0 0 0 0 0.5051 5.0993 1.7517 H 0 0 0 0 0 0 -3.1583 6.5379 -0.0118 H 0 0 0 0 0 0 -0.7447 6.8634 2.5846 H 0 0 0 0 0 0 0.9945 -2.2688 1.3759 H 0 0 0 0 0 0 2.6811 -1.8536 1.1927 H 0 0 0 0 0 0 1.8457 -1.2640 3.2313 H 0 0 0 0 0 0 2.6487 -1.8536 -1.1865 H 0 0 0 0 0 0 0.9589 -2.2777 -1.3132 H 0 0 0 0 0 0 1.7615 -1.2751 -3.1992 H 0 0 0 0 0 0 -1.8755 -0.4907 0.0808 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01312113 > 42.9516 > 0.000106126 > 1 > ZINC01312113-411 $$$$ ZINC01350777 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.3469 1.7679 0.0809 C 0 0 0 0 0 0 -0.1672 1.1294 -0.3471 C 0 0 0 0 0 0 1.0385 1.8532 -0.4216 C 0 0 0 0 0 0 1.0696 3.2198 -0.0696 C 0 0 0 0 0 0 -0.1154 3.8563 0.3578 C 0 0 0 0 0 0 -1.3207 3.1312 0.4328 C 0 0 0 0 0 0 2.3725 3.9992 -0.1504 C 0 0 0 0 0 0 2.8544 4.1004 -1.5179 N 0 0 0 0 0 0 3.8488 3.3838 -2.1625 C 0 0 0 0 0 0 3.8582 3.9076 -3.4335 C 0 0 0 0 0 0 2.8838 4.9115 -3.4940 N 0 0 0 0 0 0 2.2908 5.0114 -2.3465 N 0 0 0 0 0 0 4.7260 3.5273 -4.5942 C 0 0 0 0 0 0 5.6140 2.6732 -4.5379 O 0 0 0 0 0 0 4.4470 4.2032 -5.7167 N 0 0 0 0 0 0 5.1496 3.9722 -6.9017 N 0 0 0 0 0 0 4.5844 2.3842 -1.5234 N 0 0 0 0 0 0 -2.2721 1.2127 0.1366 H 0 0 0 0 0 0 -0.1871 0.0845 -0.6215 H 0 0 0 0 0 0 1.9384 1.3579 -0.7588 H 0 0 0 0 0 0 -0.1086 4.9026 0.6275 H 0 0 0 0 0 0 -2.2267 3.6214 0.7587 H 0 0 0 0 0 0 2.2466 5.0051 0.2516 H 0 0 0 0 0 0 3.1287 3.5103 0.4630 H 0 0 0 0 0 0 3.6954 4.8811 -5.6928 H 0 0 0 0 0 0 5.9393 4.6135 -6.9490 H 0 0 0 0 0 0 5.5341 3.0277 -6.8546 H 0 0 0 0 0 0 4.4772 2.0779 -0.5678 H 0 0 0 0 0 0 5.3040 1.8858 -2.0365 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01350777 > 53.1348 > 5.6502e-05 > 1 > ZINC01350777-412 $$$$ ZINC01387122 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.4553 -2.8279 -0.1438 C 0 0 0 0 0 0 1.2489 -2.1188 0.0952 O 0 0 0 0 0 0 1.2803 -0.7401 0.0729 C 0 0 0 0 0 0 2.4539 0.0174 -0.1647 C 0 0 0 0 0 0 2.4101 1.4247 -0.1775 C 0 0 0 0 0 0 1.1954 2.1092 0.0469 C 0 0 0 0 0 0 0.0257 1.3543 0.2874 C 0 0 0 0 0 0 0.0671 -0.0531 0.2990 C 0 0 0 0 0 0 -1.3935 -0.9298 0.5824 Cl 0 0 0 0 0 0 1.1516 3.5949 0.0196 C 0 0 0 0 0 0 1.7820 4.3331 -1.0793 C 0 0 0 0 0 0 1.7677 5.6869 -1.0745 C 0 0 0 0 0 0 1.1394 6.3673 -0.0134 N 0 0 0 0 0 0 0.5035 5.7628 1.0272 C 0 0 0 0 0 0 -0.0448 6.4316 1.9057 O 0 0 0 0 0 0 0.5382 4.2999 1.0092 C 0 0 0 0 0 0 -0.0567 3.6872 2.1532 C 0 0 0 0 0 0 -0.5231 3.1322 3.0570 N 0 0 0 0 0 0 1.1563 7.7667 -0.0380 N 0 0 0 0 0 0 2.3285 6.4591 -2.0841 N 0 0 0 0 0 0 2.3635 3.6313 -2.1839 C 0 0 0 0 0 0 2.8554 3.1023 -3.0887 N 0 0 0 0 0 0 3.2085 -2.6001 0.6116 H 0 0 0 0 0 0 2.2569 -3.8987 -0.0976 H 0 0 0 0 0 0 2.8568 -2.6102 -1.1344 H 0 0 0 0 0 0 3.4057 -0.4593 -0.3413 H 0 0 0 0 0 0 3.3290 1.9669 -0.3499 H 0 0 0 0 0 0 -0.9267 1.8376 0.4491 H 0 0 0 0 0 0 0.4084 8.0850 0.5801 H 0 0 0 0 0 0 2.0325 8.0842 0.3709 H 0 0 0 0 0 0 2.6831 6.0786 -2.9535 H 0 0 0 0 0 0 2.1572 7.4578 -2.0889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 3 0 0 0 M END > ZINC01387122 > 49.002 > 0.000227645 > 1 > ZINC01387122-413 $$$$ ZINC01393715 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.5851 2.8709 4.6579 C 0 0 0 0 0 0 -3.5297 2.1055 5.1904 C 0 0 0 0 0 0 -2.7268 1.3262 4.3357 C 0 0 0 0 0 0 -2.9752 1.3188 2.9501 C 0 0 0 0 0 0 -4.0312 2.0880 2.4079 C 0 0 0 0 0 0 -4.8377 2.8587 3.2719 C 0 0 0 0 0 0 -4.3367 2.0947 1.0234 N 0 0 0 0 0 0 -3.5745 1.6699 0.0054 C 0 0 0 0 0 0 -3.9784 1.7929 -1.1457 O 0 0 0 0 0 0 -2.1795 1.0793 0.2620 C 0 0 2 0 0 0 -2.0705 0.2683 -0.4609 H 0 0 0 0 0 0 -1.9776 0.3219 1.9036 S 0 0 0 0 0 0 -1.0916 2.1466 0.0051 C 0 0 0 0 0 0 0.1563 1.5555 -0.6433 C 0 0 0 0 0 0 0.1088 1.1089 -1.7879 O 0 0 0 0 0 0 1.2832 1.5592 0.0808 N 0 0 0 0 0 0 2.4630 1.0492 -0.4545 N 0 0 0 0 0 0 -5.2049 3.4652 5.3144 H 0 0 0 0 0 0 -3.3392 2.1106 6.2542 H 0 0 0 0 0 0 -1.9230 0.7303 4.7430 H 0 0 0 0 0 0 -5.6545 3.4479 2.8805 H 0 0 0 0 0 0 -5.2125 2.5061 0.7451 H 0 0 0 0 0 0 -0.8401 2.6719 0.9264 H 0 0 0 0 0 0 -1.4543 2.9110 -0.6847 H 0 0 0 0 0 0 1.2968 1.9211 1.0236 H 0 0 0 0 0 0 2.5223 0.0565 -0.2343 H 0 0 0 0 0 0 2.3910 1.1183 -1.4708 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC01393715 > 10_R_12_8_13_11 > -4.60962 > 5.91919e-05 > 1 > 10_R_12_8_13_11 > 10_R_12_8_13_11 > ZINC01393715-414 $$$$ ZINC01393716 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.3058 1.5132 -0.3825 C 0 0 0 0 0 0 -1.5071 2.8881 -0.1532 C 0 0 0 0 0 0 -0.4058 3.7242 0.1125 C 0 0 0 0 0 0 0.8934 3.1839 0.1558 C 0 0 0 0 0 0 1.1026 1.8033 -0.0699 C 0 0 0 0 0 0 -0.0049 0.9735 -0.3454 C 0 0 0 0 0 0 2.3932 1.2164 -0.0613 N 0 0 0 0 0 0 3.5328 1.7295 0.4241 C 0 0 0 0 0 0 4.5601 1.0610 0.3913 O 0 0 0 0 0 0 3.5542 3.1243 1.0682 C 0 0 1 0 0 0 4.5042 3.5692 0.7647 H 0 0 0 0 0 0 2.2563 4.2473 0.4654 S 0 0 0 0 0 0 3.5123 3.0026 2.6083 C 0 0 0 0 0 0 4.3818 4.0513 3.2948 C 0 0 0 0 0 0 5.6050 4.0195 3.1736 O 0 0 0 0 0 0 3.7560 4.9808 4.0289 N 0 0 0 0 0 0 4.4889 5.9591 4.6954 N 0 0 0 0 0 0 -2.1505 0.8721 -0.5917 H 0 0 0 0 0 0 -2.5044 3.3030 -0.1869 H 0 0 0 0 0 0 -0.5566 4.7809 0.2788 H 0 0 0 0 0 0 0.1323 -0.0825 -0.5284 H 0 0 0 0 0 0 2.4775 0.2795 -0.4201 H 0 0 0 0 0 0 2.4858 3.0491 2.9720 H 0 0 0 0 0 0 3.8996 2.0344 2.9309 H 0 0 0 0 0 0 2.7491 4.9947 4.1057 H 0 0 0 0 0 0 5.4238 5.5816 4.8577 H 0 0 0 0 0 0 4.6028 6.7621 4.0792 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC01393716 > 10_S_12_8_13_11 > -4.60962 > 8.76826e-05 > 1 > 10_S_12_8_13_11 > 10_S_12_8_13_11 > ZINC01393716-415 $$$$ ZINC01410466 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.7583 2.5789 1.5762 C 0 0 0 0 0 0 2.9394 3.5544 0.7527 C 0 0 0 0 0 0 1.7517 3.1823 0.0597 C 0 0 0 0 0 0 1.0166 4.1058 -0.6042 N 0 0 0 0 0 0 1.4693 5.3800 -0.6043 C 0 0 0 0 0 0 2.6668 5.7357 0.0695 C 0 0 0 0 0 0 3.4027 4.8257 0.7493 N 0 0 0 0 0 0 3.0996 7.1753 0.0131 C 0 0 0 0 0 0 4.1228 7.5924 0.5582 O 0 0 0 0 0 0 2.2883 7.9909 -0.6802 N 0 0 0 0 0 0 2.5737 8.9522 -0.7188 H 0 0 0 0 0 0 1.1228 7.5580 -1.3139 C 0 0 0 0 0 0 0.7063 6.3327 -1.2996 N 0 0 0 0 0 0 0.4484 8.5654 -1.9645 N 0 0 0 0 0 0 1.1999 1.8276 0.0032 C 0 0 0 0 0 0 -0.0884 1.3664 0.0405 C 0 0 0 0 0 0 -0.0570 -0.0573 -0.0521 C 0 0 0 0 0 0 1.2509 -0.4406 -0.1594 C 0 0 0 0 0 0 2.0057 0.7138 -0.1300 N 0 0 0 0 0 0 3.0098 0.7530 -0.2272 H 0 0 0 0 0 0 4.3896 1.9713 0.9293 H 0 0 0 0 0 0 4.4047 3.1082 2.2774 H 0 0 0 0 0 0 3.1083 1.9245 2.1575 H 0 0 0 0 0 0 -0.4105 8.3661 -2.4580 H 0 0 0 0 0 0 0.7146 9.5354 -2.0132 H 0 0 0 0 0 0 -0.9612 1.9981 0.1255 H 0 0 0 0 0 0 -0.9064 -0.7255 -0.0499 H 0 0 0 0 0 0 1.7061 -1.4160 -0.2615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 M END > ZINC01410466 > 6.16879 > 6.24853e-05 > 1 > ZINC01410466-416 $$$$ ZINC01410466 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.7538 2.5763 1.5730 C 0 0 0 0 0 0 2.9381 3.5567 0.7518 C 0 0 0 0 0 0 1.7469 3.1910 0.0570 C 0 0 0 0 0 0 1.0119 4.1174 -0.6075 N 0 0 0 0 0 0 1.4906 5.3809 -0.5921 C 0 0 0 0 0 0 2.6804 5.7473 0.0724 C 0 0 0 0 0 0 3.4084 4.8265 0.7511 N 0 0 0 0 0 0 3.1039 7.2046 -0.0006 C 0 0 0 0 0 0 4.1382 7.5669 0.5613 O 0 0 0 0 0 0 2.2886 8.0951 -0.7179 N 0 0 0 0 0 0 -0.0248 5.9755 -1.6838 H 0 0 0 0 0 0 1.2176 7.6466 -1.2862 C 0 0 0 0 0 0 0.8067 6.3276 -1.2403 N 0 0 0 0 0 0 0.4080 8.5010 -1.9909 N 0 0 0 0 0 0 1.1921 1.8385 -0.0046 C 0 0 0 0 0 0 -0.0974 1.3800 0.0339 C 0 0 0 0 0 0 -0.0690 -0.0428 -0.0689 C 0 0 0 0 0 0 1.2377 -0.4283 -0.1809 C 0 0 0 0 0 0 1.9957 0.7237 -0.1452 N 0 0 0 0 0 0 3.0013 0.7556 -0.2363 H 0 0 0 0 0 0 4.3876 1.9713 0.9258 H 0 0 0 0 0 0 4.3992 3.1022 2.2780 H 0 0 0 0 0 0 3.1032 1.9193 2.1508 H 0 0 0 0 0 0 -0.4467 8.2731 -2.4718 H 0 0 0 0 0 0 0.6515 9.4793 -2.0624 H 0 0 0 0 0 0 -0.9710 2.0087 0.1294 H 0 0 0 0 0 0 -0.9190 -0.7107 -0.0669 H 0 0 0 0 0 0 1.6905 -1.4046 -0.2874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 M END > ZINC01410466 > -8.96609 > 0.000134393 > 1 > ZINC01410466-417 $$$$ ZINC01410466 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.7580 2.6028 1.5381 C 0 0 0 0 0 0 2.9446 3.5836 0.7147 C 0 0 0 0 0 0 1.7738 3.2066 0.0059 C 0 0 0 0 0 0 1.0322 4.1087 -0.6609 N 0 0 0 0 0 0 1.4500 5.3932 -0.6612 C 0 0 0 0 0 0 2.6468 5.7394 0.0442 C 0 0 0 0 0 0 3.3969 4.8494 0.7313 N 0 0 0 0 0 0 2.9923 7.0989 -0.0247 C 0 0 0 0 0 0 4.1230 7.4880 0.6303 O 0 0 0 0 0 0 2.2918 8.0246 -0.6827 N 0 0 0 0 0 0 4.4752 6.7090 1.0392 H 0 0 0 0 0 0 1.2039 7.5647 -1.2911 C 0 0 0 0 0 0 0.7399 6.3203 -1.3240 N 0 0 0 0 0 0 0.4886 8.4630 -1.9520 N 0 0 0 0 0 0 1.2407 1.8460 -0.0569 C 0 0 0 0 0 0 -0.0375 1.3654 0.0360 C 0 0 0 0 0 0 0.0091 -0.0546 -0.0936 C 0 0 0 0 0 0 1.3145 -0.4154 -0.2797 C 0 0 0 0 0 0 2.0548 0.7485 -0.2615 N 0 0 0 0 0 0 3.0513 0.7971 -0.4171 H 0 0 0 0 0 0 4.4050 2.0090 0.8935 H 0 0 0 0 0 0 4.3876 3.1231 2.2609 H 0 0 0 0 0 0 3.1041 1.9319 2.0963 H 0 0 0 0 0 0 -0.3523 8.1936 -2.4360 H 0 0 0 0 0 0 0.7733 9.4289 -1.9705 H 0 0 0 0 0 0 -0.9153 1.9791 0.1816 H 0 0 0 0 0 0 -0.8297 -0.7359 -0.0643 H 0 0 0 0 0 0 1.7752 -1.3819 -0.4319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 M END > ZINC01410466 > -61.5966 > 0.000116176 > 1 > ZINC01410466-418 $$$$ ZINC01414914 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.6600 2.1412 0.0964 C 0 0 0 0 0 0 2.3353 1.4155 -0.1217 C 0 0 0 0 0 0 2.2858 -0.0027 -0.1835 C 0 0 0 0 0 0 1.0408 -0.6437 -0.3832 C 0 0 0 0 0 0 -0.1418 0.1054 -0.5119 C 0 0 0 0 0 0 -0.0903 1.5083 -0.4566 C 0 0 0 0 0 0 1.1398 2.1642 -0.2677 C 0 0 0 0 0 0 1.1486 3.8928 -0.2338 Cl 0 0 0 0 0 0 3.4325 -0.7138 -0.0962 N 0 0 0 0 0 0 3.5930 -2.0848 0.0419 C 0 0 0 0 0 0 4.4101 -2.8643 -0.6541 C 0 0 0 0 0 0 4.3688 -4.1513 -0.2092 O 0 0 0 0 0 0 3.4963 -4.1975 0.8413 C 0 0 0 0 0 0 3.2258 -5.1868 1.5206 O 0 0 0 0 0 0 3.0099 -2.9033 0.9864 N 0 0 0 0 0 0 2.1775 -2.4386 1.9937 N 0 0 0 0 0 0 5.2467 -2.5515 -1.7039 N 0 0 0 0 0 0 4.1067 2.4018 -0.8629 H 0 0 0 0 0 0 3.5233 3.0586 0.6681 H 0 0 0 0 0 0 4.3723 1.5402 0.6608 H 0 0 0 0 0 0 0.9775 -1.7203 -0.4465 H 0 0 0 0 0 0 -1.0859 -0.3978 -0.6606 H 0 0 0 0 0 0 -0.9965 2.0868 -0.5639 H 0 0 0 0 0 0 4.2645 -0.2172 -0.3750 H 0 0 0 0 0 0 2.0629 -3.1910 2.6715 H 0 0 0 0 0 0 2.6350 -1.6540 2.4512 H 0 0 0 0 0 0 5.0480 -1.7304 -2.2556 H 0 0 0 0 0 0 5.6780 -3.3066 -2.2183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01414914 > 10.034 > 0.000109184 > 1 > ZINC01414914-419 $$$$ ZINC01415048 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.1126 -6.6365 -0.1248 C 0 0 0 0 0 0 4.1538 -5.8541 -0.6590 C 0 0 0 0 0 0 4.1010 -4.4498 -0.5613 C 0 0 0 0 0 0 3.0032 -3.8150 0.0606 C 0 0 0 0 0 0 1.9691 -4.6100 0.6111 C 0 0 0 0 0 0 2.0229 -6.0147 0.5137 C 0 0 0 0 0 0 2.9712 -2.3167 0.1645 C 0 0 0 0 0 0 4.0147 -1.6762 0.2736 O 0 0 0 0 0 0 1.7500 -1.7781 0.0455 N 0 0 0 0 0 0 1.3886 -0.4193 0.1272 C 0 0 0 0 0 0 0.1045 -0.0956 -0.0397 N 0 0 0 0 0 0 -0.1070 1.2893 0.0752 C 0 0 0 0 0 0 1.0443 1.9921 0.3348 C 0 0 0 0 0 0 2.4423 0.9588 0.4462 S 0 0 0 0 0 0 -1.4468 1.9302 -0.0700 C 0 0 0 0 0 0 -1.6253 3.1434 0.0410 O 0 0 0 0 0 0 -2.4355 1.0678 -0.3331 N 0 0 0 0 0 0 -3.7558 1.4960 -0.4905 N 0 0 0 0 0 0 3.1556 -7.7139 -0.1965 H 0 0 0 0 0 0 4.9965 -6.3300 -1.1398 H 0 0 0 0 0 0 4.9080 -3.8541 -0.9663 H 0 0 0 0 0 0 1.1349 -4.1552 1.1255 H 0 0 0 0 0 0 1.2319 -6.6178 0.9362 H 0 0 0 0 0 0 0.9981 -2.4240 -0.1190 H 0 0 0 0 0 0 1.1362 3.0609 0.4651 H 0 0 0 0 0 0 -2.2066 0.0848 -0.3991 H 0 0 0 0 0 0 -3.8636 2.3684 0.0286 H 0 0 0 0 0 0 -3.9189 1.7133 -1.4721 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC01415048 > -1.0258 > 7.04971e-05 > 1 > ZINC01415048-420 $$$$ ZINC01415334 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.3655 0.1910 4.0122 C 0 0 0 0 0 0 2.9422 1.5457 3.9636 O 0 0 0 0 0 0 2.1776 1.9487 2.8914 C 0 0 0 0 0 0 1.7936 3.3029 2.8554 C 0 0 0 0 0 0 1.0123 3.8045 1.7971 C 0 0 0 0 0 0 0.6023 2.9575 0.7486 C 0 0 0 0 0 0 0.9778 1.5958 0.7834 C 0 0 0 0 0 0 1.7602 1.0948 1.8416 C 0 0 0 0 0 0 -0.1577 3.4780 -0.2374 N 0 0 0 0 0 0 -0.6303 2.8389 -1.3751 C 0 0 0 0 0 0 -1.9290 2.7475 -1.6704 C 0 0 0 0 0 0 -2.2562 1.9500 -3.1921 S 0 0 0 0 0 0 -0.4826 1.7535 -3.4625 C 0 0 0 0 0 0 0.0066 1.2441 -4.4704 O 0 0 0 0 0 0 0.1892 2.2881 -2.3666 N 0 0 0 0 0 0 1.5717 2.3752 -2.2772 N 0 0 0 0 0 0 -3.0062 3.1873 -0.9289 N 0 0 0 0 0 0 2.5155 -0.4907 4.0633 H 0 0 0 0 0 0 3.9837 -0.0650 3.1505 H 0 0 0 0 0 0 3.9674 0.0341 4.9072 H 0 0 0 0 0 0 2.1057 3.9638 3.6506 H 0 0 0 0 0 0 0.7393 4.8493 1.7981 H 0 0 0 0 0 0 0.6716 0.9193 -0.0005 H 0 0 0 0 0 0 2.0253 0.0493 1.8219 H 0 0 0 0 0 0 -0.6721 4.3088 0.0135 H 0 0 0 0 0 0 1.9544 2.2376 -3.2116 H 0 0 0 0 0 0 1.8130 3.3081 -1.9519 H 0 0 0 0 0 0 -2.8848 3.3092 0.0659 H 0 0 0 0 0 0 -3.9345 2.8954 -1.2006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01415334 > 8.51304 > 5.95549e-05 > 1 > ZINC01415334-421 $$$$ ZINC01428221 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.0719 2.3078 -0.0135 C 0 0 0 0 0 0 2.3452 1.8382 -0.3906 C 0 0 0 0 0 0 2.5933 0.4540 -0.4768 C 0 0 0 0 0 0 1.5706 -0.4722 -0.1868 C 0 0 0 0 0 0 0.2896 0.0055 0.1927 C 0 0 0 0 0 0 0.0426 1.3917 0.2786 C 0 0 0 0 0 0 -0.7824 -1.0028 0.4963 C 0 0 0 0 0 0 -1.9186 -0.6742 0.8319 O 0 0 0 0 0 0 -0.4104 -2.2835 0.3748 N 0 0 0 0 0 0 -1.0959 -2.9973 0.5683 H 0 0 0 0 0 0 0.8763 -2.6701 -0.0054 C 0 0 0 0 0 0 1.8436 -1.8485 -0.2802 N 0 0 0 0 0 0 1.0561 -4.1738 -0.0728 C 0 0 0 0 0 0 -0.3962 -5.1983 0.3419 S 0 0 0 0 0 0 0.2550 -6.8423 0.1352 C 0 0 0 0 0 0 -0.6083 -7.8201 0.3781 N 0 0 0 0 0 0 -0.1432 -9.0605 0.2298 C 0 0 0 0 0 0 1.1745 -9.3259 -0.1583 C 0 0 0 0 0 0 1.9788 -8.2040 -0.3825 C 0 0 0 0 0 0 1.5265 -6.9571 -0.2379 N 0 0 0 0 0 0 3.2533 -8.3229 -0.7564 N 0 0 0 0 0 0 -1.0107 -10.0431 0.4738 N 0 0 0 0 0 0 0.8838 3.3698 0.0520 H 0 0 0 0 0 0 3.1345 2.5408 -0.6145 H 0 0 0 0 0 0 3.5734 0.1037 -0.7670 H 0 0 0 0 0 0 -0.9356 1.7495 0.5683 H 0 0 0 0 0 0 1.3809 -4.4318 -1.0814 H 0 0 0 0 0 0 1.8718 -4.4483 0.5970 H 0 0 0 0 0 0 1.5454 -10.3318 -0.2767 H 0 0 0 0 0 0 3.8097 -7.4964 -0.9111 H 0 0 0 0 0 0 3.6977 -9.2161 -0.8952 H 0 0 0 0 0 0 -0.7718 -11.0180 0.3944 H 0 0 0 0 0 0 -1.9526 -9.8120 0.7516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC01428221 > -174.468 > 0.000111265 > 1 > ZINC01428221-422 $$$$ ZINC01428221 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1372 2.0973 0.2715 C 0 0 0 0 0 0 2.1152 1.4369 1.0378 C 0 0 0 0 0 0 2.0883 0.0338 1.1485 C 0 0 0 0 0 0 1.0989 -0.7293 0.5009 C 0 0 0 0 0 0 0.1235 -0.0561 -0.2730 C 0 0 0 0 0 0 0.1377 1.3540 -0.3853 C 0 0 0 0 0 0 -0.8377 -0.8729 -0.8974 C 0 0 0 0 0 0 -1.8159 -0.3349 -1.6792 O 0 0 0 0 0 0 -0.8269 -2.2026 -0.7590 N 0 0 0 0 0 0 -1.6127 0.5484 -1.9278 H 0 0 0 0 0 0 0.1357 -2.7300 -0.0124 C 0 0 0 0 0 0 1.0903 -2.0632 0.6267 N 0 0 0 0 0 0 0.1670 -4.2342 0.0963 C 0 0 0 0 0 0 1.3458 -4.8954 -1.1126 S 0 0 0 0 0 0 1.3968 -6.5938 -0.6123 C 0 0 0 0 0 0 0.4173 -7.0380 0.1734 N 0 0 0 0 0 0 0.4814 -8.3258 0.5138 C 0 0 0 0 0 0 1.5087 -9.1689 0.0789 C 0 0 0 0 0 0 2.4720 -8.5755 -0.7437 C 0 0 0 0 0 0 2.4202 -7.2912 -1.0938 N 0 0 0 0 0 0 3.5025 -9.2711 -1.2257 N 0 0 0 0 0 0 -0.4979 -8.7698 1.3026 N 0 0 0 0 0 0 1.1549 3.1766 0.1910 H 0 0 0 0 0 0 2.8838 2.0044 1.5426 H 0 0 0 0 0 0 2.8319 -0.4836 1.7345 H 0 0 0 0 0 0 -0.6091 1.8798 -0.9593 H 0 0 0 0 0 0 0.4696 -4.5200 1.1041 H 0 0 0 0 0 0 -0.8238 -4.6527 -0.0832 H 0 0 0 0 0 0 1.5571 -10.2089 0.3603 H 0 0 0 0 0 0 4.1716 -8.8067 -1.8210 H 0 0 0 0 0 0 3.6419 -10.2496 -1.0353 H 0 0 0 0 0 0 -0.5991 -9.7438 1.5376 H 0 0 0 0 0 0 -1.2642 -8.1551 1.5298 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC01428221 > -256.17 > 6.81854e-05 > 1 > ZINC01428221-423 $$$$ ZINC01428221 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1372 2.0973 0.2715 C 0 0 0 0 0 0 2.1152 1.4369 1.0378 C 0 0 0 0 0 0 2.0883 0.0338 1.1485 C 0 0 0 0 0 0 1.0989 -0.7293 0.5009 C 0 0 0 0 0 0 0.1235 -0.0561 -0.2730 C 0 0 0 0 0 0 0.1377 1.3540 -0.3853 C 0 0 0 0 0 0 -0.8377 -0.8729 -0.8974 C 0 0 0 0 0 0 -1.8159 -0.3349 -1.6792 O 0 0 0 0 0 0 -0.8269 -2.2026 -0.7590 N 0 0 0 0 0 0 -1.6127 0.5484 -1.9278 H 0 0 0 0 0 0 0.1357 -2.7300 -0.0124 C 0 0 0 0 0 0 1.0903 -2.0632 0.6267 N 0 0 0 0 0 0 0.1670 -4.2342 0.0963 C 0 0 0 0 0 0 1.3458 -4.8954 -1.1126 S 0 0 0 0 0 0 1.3968 -6.5938 -0.6123 C 0 0 0 0 0 0 0.4173 -7.0380 0.1734 N 0 0 0 0 0 0 0.4814 -8.3258 0.5138 C 0 0 0 0 0 0 1.5087 -9.1689 0.0789 C 0 0 0 0 0 0 2.4720 -8.5755 -0.7437 C 0 0 0 0 0 0 2.4202 -7.2912 -1.0938 N 0 0 0 0 0 0 3.5025 -9.2711 -1.2257 N 0 0 0 0 0 0 -0.4979 -8.7698 1.3026 N 0 0 0 0 0 0 1.1549 3.1766 0.1910 H 0 0 0 0 0 0 2.8838 2.0044 1.5426 H 0 0 0 0 0 0 2.8319 -0.4836 1.7345 H 0 0 0 0 0 0 -0.6091 1.8798 -0.9593 H 0 0 0 0 0 0 0.4696 -4.5200 1.1041 H 0 0 0 0 0 0 -0.8238 -4.6527 -0.0832 H 0 0 0 0 0 0 1.5571 -10.2089 0.3603 H 0 0 0 0 0 0 4.1716 -8.8067 -1.8210 H 0 0 0 0 0 0 3.6419 -10.2496 -1.0353 H 0 0 0 0 0 0 -0.5991 -9.7438 1.5376 H 0 0 0 0 0 0 -1.2642 -8.1551 1.5298 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC01428221 > -256.17 > 6.81854e-05 > 1 > ZINC01428221-424 $$$$ ZINC01429995 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.1448 -1.5543 0.8349 C 0 0 0 0 0 0 2.2898 -1.4330 -0.5641 C 0 0 0 0 0 0 1.9196 -0.2387 -1.2205 C 0 0 0 0 0 0 1.4004 0.8480 -0.4877 C 0 0 0 0 0 0 1.2644 0.7024 0.9239 C 0 0 0 0 0 0 1.6282 -0.4810 1.5888 C 0 0 0 0 0 0 0.7406 1.9136 1.3328 N 0 0 0 0 0 0 0.4698 2.1850 2.2792 H 0 0 0 0 0 0 0.5895 2.6725 0.2255 C 0 0 0 0 0 0 0.9742 2.0965 -0.9096 N 0 0 0 0 0 0 0.0299 4.0655 0.2972 C 0 0 0 0 0 0 -0.9703 4.1049 1.3536 N 0 0 0 0 0 0 -2.1372 3.4472 1.2920 C 0 0 0 0 0 0 -2.7445 3.2567 0.2378 O 0 0 0 0 0 0 -2.6602 2.9433 2.6109 C 0 0 0 0 0 0 -4.0064 2.6489 2.9840 C 0 0 0 0 0 0 -4.0490 2.1780 4.2369 N 0 0 0 0 0 0 -2.7019 2.1401 4.6862 O 0 0 0 0 0 0 -1.8947 2.6052 3.6614 N 0 3 0 0 0 0 -0.6046 2.6860 3.7180 O 0 5 0 0 0 0 -5.0604 2.8387 2.1690 N 0 0 0 0 0 0 2.4316 -2.4733 1.3285 H 0 0 0 0 0 0 2.6867 -2.2596 -1.1372 H 0 0 0 0 0 0 2.0266 -0.1402 -2.2891 H 0 0 0 0 0 0 1.5151 -0.5653 2.6590 H 0 0 0 0 0 0 0.8349 4.7687 0.5105 H 0 0 0 0 0 0 -0.4080 4.3390 -0.6650 H 0 0 0 0 0 0 -0.5882 4.1833 2.2881 H 0 0 0 0 0 0 -4.9024 2.9999 1.1792 H 0 0 0 0 0 0 -5.9655 2.4678 2.4204 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 2 19 1 20 -1 M END > ZINC01429995 > 8.57653 > 0.000195216 > 1 > ZINC01429995-425 $$$$ ZINC01429995 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.6880 -1.5982 0.7168 C 0 0 0 0 0 0 3.1407 -0.5465 1.5420 C 0 0 0 0 0 0 2.4908 0.7068 1.5590 C 0 0 0 0 0 0 1.3897 0.8474 0.7217 C 0 0 0 0 0 0 0.9345 -0.2028 -0.1016 C 0 0 0 0 0 0 1.5656 -1.4432 -0.1266 C 0 0 0 0 0 0 -0.1796 0.2816 -0.7859 N 0 0 0 0 0 0 -0.7531 -0.2373 -1.4393 H 0 0 0 0 0 0 -0.4130 1.5734 -0.4194 C 0 0 0 0 0 0 -1.5189 2.4677 -0.9100 C 0 0 0 0 0 0 -2.0548 3.3114 0.1495 N 0 0 0 0 0 0 -2.4800 2.8294 1.3283 C 0 0 0 0 0 0 -2.9704 1.7072 1.4403 O 0 0 0 0 0 0 -2.1968 3.7038 2.5148 C 0 0 0 0 0 0 -3.0241 4.0244 3.6307 C 0 0 0 0 0 0 -2.3467 4.7906 4.4957 N 0 0 0 0 0 0 -1.0390 4.9351 3.9562 O 0 0 0 0 0 0 -0.9944 4.2440 2.7578 N 0 3 0 0 0 0 0.0516 4.1133 2.0034 O 0 5 0 0 0 0 -4.3005 3.6160 3.7519 N 0 0 0 0 0 0 3.2152 -2.5449 0.7353 H 0 0 0 0 0 0 4.0049 -0.7068 2.1759 H 0 0 0 0 0 0 2.8433 1.5076 2.1961 H 0 0 0 0 0 0 1.2308 -2.2616 -0.7492 H 0 0 0 0 0 0 -1.1398 3.0991 -1.7147 H 0 0 0 0 0 0 -2.3251 1.8625 -1.3291 H 0 0 0 0 0 0 -1.7207 4.2662 0.1591 H 0 0 0 0 0 0 -4.6756 2.8664 3.1840 H 0 0 0 0 0 0 -4.8033 3.8055 4.6098 H 0 0 0 0 0 0 0.5353 1.9205 0.4996 N 0 3 0 0 0 0 0.5521 2.8240 0.9960 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 30 31 1 0 0 0 M CHG 3 18 1 19 -1 30 1 M END > ZINC01429995 > 38.6867 > 0.000205382 > 1 > ZINC01429995-426 $$$$ ZINC01430907 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -8.2902 1.4234 2.1934 C 0 0 0 0 0 0 -6.9209 0.2585 1.9406 S 0 0 0 0 0 0 -5.6267 1.3237 1.3331 C 0 0 0 0 0 0 -5.9171 2.6115 1.1712 N 0 0 0 0 0 0 -4.9340 3.3858 0.7131 C 0 0 0 0 0 0 -3.6584 2.8839 0.4127 C 0 0 0 0 0 0 -3.4846 1.5060 0.6402 C 0 0 0 0 0 0 -4.4725 0.7243 1.0949 N 0 0 0 0 0 0 -2.2796 0.8673 0.4254 O 0 0 0 0 0 0 -1.1370 1.5978 0.1847 C 0 0 0 0 0 0 -1.1690 2.9334 -0.0403 C 0 0 0 0 0 0 -2.4721 3.7246 -0.0579 C 0 0 1 0 0 0 -2.3487 4.4973 0.7029 H 0 0 0 0 0 0 -2.7098 4.4296 -1.3957 C 0 0 0 0 0 0 -2.5469 5.8252 -1.5141 C 0 0 0 0 0 0 -2.7633 6.4288 -2.7631 C 0 0 0 0 0 0 -3.1203 5.6160 -3.8519 C 0 0 0 0 0 0 -3.2688 4.2821 -3.7521 N 0 0 0 0 0 0 -3.0617 3.7049 -2.5545 C 0 0 0 0 0 0 0.0350 3.6839 -0.2374 C 0 0 0 0 0 0 1.0210 4.2778 -0.3689 N 0 0 0 0 0 0 0.0043 0.8074 0.2010 N 0 0 0 0 0 0 -5.2486 4.6725 0.5612 N 0 0 0 0 0 0 -8.0050 2.1960 2.9078 H 0 0 0 0 0 0 -8.5613 1.9018 1.2522 H 0 0 0 0 0 0 -9.1631 0.8989 2.5797 H 0 0 0 0 0 0 -2.2617 6.4273 -0.6633 H 0 0 0 0 0 0 -2.6487 7.4951 -2.8925 H 0 0 0 0 0 0 -3.2903 6.0478 -4.8272 H 0 0 0 0 0 0 -3.1848 2.6324 -2.5154 H 0 0 0 0 0 0 -0.0541 -0.1908 0.3599 H 0 0 0 0 0 0 0.9359 1.1610 0.0198 H 0 0 0 0 0 0 -6.2347 4.8784 0.6048 H 0 0 0 0 0 0 -4.7406 5.1765 -0.1497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 20 21 3 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC01430907 > 12_R_6_11_14_13 > -62.2961 > 6.57659e-05 > 1 > 12_R_6_11_14_13 > 12_R_6_11_14_13 > ZINC01430907-427 $$$$ ZINC01430908 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.9289 1.5305 6.1348 C 0 0 0 0 0 0 5.8309 2.3427 4.7849 S 0 0 0 0 0 0 4.7968 1.9923 3.3756 C 0 0 0 0 0 0 3.6745 1.3120 3.5919 N 0 0 0 0 0 0 2.9176 1.0658 2.5231 C 0 0 0 0 0 0 3.2717 1.4953 1.2349 C 0 0 0 0 0 0 4.4895 2.1951 1.1471 C 0 0 0 0 0 0 5.2493 2.4492 2.2203 N 0 0 0 0 0 0 4.9933 2.6548 -0.0534 O 0 0 0 0 0 0 4.4278 2.2568 -1.2445 C 0 0 0 0 0 0 3.2617 1.5687 -1.2949 C 0 0 0 0 0 0 2.4819 1.1963 -0.0389 C 0 0 2 0 0 0 2.3898 0.1092 -0.0704 H 0 0 0 0 0 0 1.0661 1.7783 -0.0359 C 0 0 0 0 0 0 -0.0535 0.9521 -0.2643 C 0 0 0 0 0 0 -1.3329 1.5302 -0.2650 C 0 0 0 0 0 0 -1.4476 2.9141 -0.0522 C 0 0 0 0 0 0 -0.3850 3.7132 0.1570 N 0 0 0 0 0 0 0.8405 3.1579 0.1580 C 0 0 0 0 0 0 2.7164 1.1189 -2.5405 C 0 0 0 0 0 0 2.3045 0.7410 -3.5553 N 0 0 0 0 0 0 5.1858 2.6451 -2.3409 N 0 0 0 0 0 0 1.7995 0.3809 2.7648 N 0 0 0 0 0 0 5.4635 1.6595 7.0750 H 0 0 0 0 0 0 3.9330 1.9612 6.2402 H 0 0 0 0 0 0 4.8278 0.4633 5.9365 H 0 0 0 0 0 0 0.0621 -0.1085 -0.4356 H 0 0 0 0 0 0 -2.2142 0.9294 -0.4358 H 0 0 0 0 0 0 -2.4166 3.3911 -0.0503 H 0 0 0 0 0 0 1.6684 3.8319 0.3235 H 0 0 0 0 0 0 6.0410 3.1743 -2.2235 H 0 0 0 0 0 0 4.9189 2.4653 -3.3013 H 0 0 0 0 0 0 1.0286 0.5461 2.1355 H 0 0 0 0 0 0 1.5452 0.3094 3.7379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 20 21 3 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC01430908 > 12_S_6_11_14_13 > -62.2961 > 9.39935e-05 > 1 > 12_S_6_11_14_13 > 12_S_6_11_14_13 > ZINC01430908-428 $$$$ ZINC01467775 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.5470 8.1657 1.4703 C 0 0 0 0 0 0 1.0028 7.5820 0.1218 C 0 0 1 0 0 0 0.3618 7.9867 -0.6646 H 0 0 0 0 0 0 2.4447 7.9409 -0.2506 C 0 0 0 0 0 0 3.3389 7.0991 -0.1362 O 0 0 0 0 0 0 2.6752 9.1847 -0.6894 N 0 0 0 0 0 0 3.9612 9.5790 -1.0568 N 0 0 0 0 0 0 0.8682 6.1323 0.1184 N 0 0 0 0 0 0 -0.2353 5.4472 -0.1886 C 0 0 0 0 0 0 -1.3175 5.9861 -0.4074 O 0 0 0 0 0 0 -0.0944 3.9529 -0.1870 C 0 0 0 0 0 0 1.1152 3.3315 -0.5752 C 0 0 0 0 0 0 1.2191 1.9276 -0.5841 C 0 0 0 0 0 0 0.1146 1.1362 -0.2143 C 0 0 0 0 0 0 -1.1088 1.7372 0.1629 C 0 0 0 0 0 0 -1.2001 3.1486 0.1676 C 0 0 0 0 0 0 -2.2693 0.9054 0.5442 N 0 3 0 0 0 0 -2.1460 -0.3149 0.4999 O 0 0 0 0 0 0 -3.3010 1.4712 0.8915 O 0 5 0 0 0 0 0.6340 9.2524 1.4832 H 0 0 0 0 0 0 -0.4965 7.9204 1.6719 H 0 0 0 0 0 0 1.1464 7.7756 2.2939 H 0 0 0 0 0 0 1.9194 9.8488 -0.7834 H 0 0 0 0 0 0 4.4338 9.9749 -0.2460 H 0 0 0 0 0 0 4.4799 8.7400 -1.3208 H 0 0 0 0 0 0 1.7312 5.6275 0.2677 H 0 0 0 0 0 0 1.9685 3.9221 -0.8790 H 0 0 0 0 0 0 2.1455 1.4559 -0.8801 H 0 0 0 0 0 0 0.2059 0.0594 -0.2263 H 0 0 0 0 0 0 -2.1308 3.6241 0.4467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01467775 > 2_S_8_4_1_3 > -8.3277 > 0.000125861 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC01467775-429 $$$$ ZINC01467776 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.2902 8.0673 -1.7437 C 0 0 0 0 0 0 1.0954 7.5620 -0.3037 C 0 0 2 0 0 0 0.1752 7.9957 0.0940 H 0 0 0 0 0 0 2.2270 7.9649 0.6464 C 0 0 0 0 0 0 3.0978 7.1457 0.9484 O 0 0 0 0 0 0 2.2243 9.2213 1.1094 N 0 0 0 0 0 0 3.2359 9.6636 1.9608 N 0 0 0 0 0 0 0.9632 6.1121 -0.2807 N 0 0 0 0 0 0 -0.1622 5.4245 -0.4876 C 0 0 0 0 0 0 -1.2327 5.9622 -0.7604 O 0 0 0 0 0 0 -0.0660 3.9406 -0.2824 C 0 0 0 0 0 0 1.1226 3.2356 -0.5818 C 0 0 0 0 0 0 1.1847 1.8412 -0.3985 C 0 0 0 0 0 0 0.0586 1.1414 0.0760 C 0 0 0 0 0 0 -1.1446 1.8249 0.3675 C 0 0 0 0 0 0 -1.1937 3.2258 0.1790 C 0 0 0 0 0 0 -2.3278 1.0884 0.8592 N 0 3 0 0 0 0 -2.2421 -0.1299 0.9799 O 0 0 0 0 0 0 -3.3398 1.7277 1.1283 O 0 5 0 0 0 0 2.1887 7.6437 -2.1942 H 0 0 0 0 0 0 0.4416 7.7976 -2.3737 H 0 0 0 0 0 0 1.3859 9.1530 -1.7739 H 0 0 0 0 0 0 1.5039 9.8736 0.8328 H 0 0 0 0 0 0 2.9456 9.5218 2.9270 H 0 0 0 0 0 0 4.0525 9.0699 1.8070 H 0 0 0 0 0 0 1.7828 5.6198 0.0489 H 0 0 0 0 0 0 1.9915 3.7538 -0.9628 H 0 0 0 0 0 0 2.0955 1.3057 -0.6266 H 0 0 0 0 0 0 0.1178 0.0708 0.2118 H 0 0 0 0 0 0 -2.1088 3.7624 0.3906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01467776 > 2_R_8_4_1_3 > -8.2801 > 4.88943e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC01467776-430 $$$$ ZINC01505024 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.9727 3.1984 -2.6655 C 0 0 0 0 0 0 -2.0993 2.2255 -3.6733 C 0 0 0 0 0 0 -1.5616 0.9402 -3.4766 C 0 0 0 0 0 0 -0.9042 0.6186 -2.2734 C 0 0 0 0 0 0 -0.7881 1.5881 -1.2449 C 0 0 0 0 0 0 -1.3174 2.8824 -1.4606 C 0 0 0 0 0 0 -0.0818 1.2735 0.0776 C 0 0 1 0 0 0 -0.0887 0.1965 0.2409 H 0 0 0 0 0 0 1.3753 1.7014 0.0852 C 0 0 0 0 0 0 1.9167 2.4498 1.0829 C 0 0 0 0 0 0 3.3354 2.8129 1.0341 C 0 0 0 0 0 0 3.9322 3.4896 1.8689 O 0 0 0 0 0 0 4.0288 2.3258 -0.0731 N 0 0 0 0 0 0 5.0077 2.5552 -0.1386 H 0 0 0 0 0 0 3.4820 1.5522 -1.0856 C 0 0 0 0 0 0 4.1512 1.1545 -2.0294 O 0 0 0 0 0 0 2.1329 1.2476 -0.9778 N 0 0 0 0 0 0 1.7355 0.6788 -1.7144 H 0 0 0 0 0 0 1.1698 2.8828 2.1520 O 0 0 0 0 0 0 -0.1614 2.5610 2.2441 C 0 0 0 0 0 0 -0.7952 1.8239 1.3033 C 0 0 0 0 0 0 -2.1786 1.4907 1.4253 C 0 0 0 0 0 0 -3.2993 1.2324 1.5589 N 0 0 0 0 0 0 -0.7354 3.0827 3.3867 N 0 0 0 0 0 0 -0.2240 -0.9610 -2.1067 Cl 0 0 0 0 0 0 -2.3782 4.1889 -2.8175 H 0 0 0 0 0 0 -2.6022 2.4659 -4.5990 H 0 0 0 0 0 0 -1.6489 0.1965 -4.2554 H 0 0 0 0 0 0 -1.2243 3.6481 -0.7034 H 0 0 0 0 0 0 -0.1841 3.6145 4.0484 H 0 0 0 0 0 0 -1.7038 2.9394 3.6461 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC01505024 > 7_S_9_5_21_8 > -12.8666 > 0.000115819 > 1 > 7_S_9_5_21_8 > 7_S_9_5_21_8 > ZINC01505024-431 $$$$ ZINC01508810 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.0455 2.8220 -1.5164 C 0 0 0 0 0 0 -4.8823 2.1007 -0.9321 C 0 0 0 0 0 0 -3.6301 2.5526 -1.0065 N 0 0 0 0 0 0 -2.6977 1.7256 -0.3726 C 0 0 0 0 0 0 -3.2842 0.6031 0.1606 C 0 0 0 0 0 0 -5.0100 0.5708 -0.0807 S 0 0 0 0 0 0 -1.2802 2.0843 -0.3711 C 0 0 0 0 0 0 -0.2433 1.2141 -0.5415 C 0 0 0 0 0 0 0.8980 1.9802 -0.5034 N 0 0 0 0 0 0 1.8420 1.6291 -0.6102 H 0 0 0 0 0 0 0.6416 3.2908 -0.3059 N 0 0 0 0 0 0 -0.6880 3.3780 -0.1995 C 0 0 0 0 0 0 -1.2985 4.6941 0.0702 C 0 0 0 0 0 0 -2.4375 4.7821 0.9080 C 0 0 0 0 0 0 -3.0611 6.0208 1.1681 C 0 0 0 0 0 0 -2.5407 7.1909 0.5907 C 0 0 0 0 0 0 -1.4068 7.1196 -0.2291 C 0 0 0 0 0 0 -0.7792 5.8914 -0.4891 C 0 0 0 0 0 0 0.3381 5.9119 -1.2796 O 0 0 0 0 0 0 -0.8862 8.2465 -0.7862 O 0 0 0 0 0 0 -3.0962 8.4132 0.8012 O 0 0 0 0 0 0 -6.0359 2.7237 -2.6016 H 0 0 0 0 0 0 -6.9788 2.4109 -1.1323 H 0 0 0 0 0 0 -5.9960 3.8802 -1.2587 H 0 0 0 0 0 0 -2.8076 -0.2040 0.6948 H 0 0 0 0 0 0 -0.2287 0.1461 -0.7019 H 0 0 0 0 0 0 -2.8477 3.8883 1.3532 H 0 0 0 0 0 0 -3.9333 6.0721 1.8029 H 0 0 0 0 0 0 0.7573 5.0558 -1.2141 H 0 0 0 0 0 0 -0.1406 7.9297 -1.2861 H 0 0 0 0 0 0 -2.5583 9.0225 0.3072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC01508810 > -7.21281 > 0.000103484 > 1 > ZINC01508810-432 $$$$ ZINC01508810 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.9691 3.0752 -1.3674 C 0 0 0 0 0 0 -4.7862 2.2251 -1.0622 C 0 0 0 0 0 0 -3.5724 2.7200 -0.8172 N 0 0 0 0 0 0 -2.6096 1.7401 -0.5491 C 0 0 0 0 0 0 -3.1383 0.4731 -0.6137 C 0 0 0 0 0 0 -4.8392 0.4725 -0.9937 S 0 0 0 0 0 0 -1.2274 2.1298 -0.2614 C 0 0 0 0 0 0 -0.0995 1.2605 -0.2649 C 0 0 0 0 0 0 1.0245 1.9086 0.0157 N 0 0 0 0 0 0 1.2856 3.9117 0.4826 H 0 0 0 0 0 0 0.6310 3.1849 0.2179 N 0 0 0 0 0 0 -0.7263 3.3632 0.0557 C 0 0 0 0 0 0 -1.3384 4.6747 0.2318 C 0 0 0 0 0 0 -2.2858 4.8783 1.2615 C 0 0 0 0 0 0 -2.8769 6.1435 1.4620 C 0 0 0 0 0 0 -2.5163 7.2150 0.6266 C 0 0 0 0 0 0 -1.5811 7.0201 -0.3997 C 0 0 0 0 0 0 -0.9936 5.7614 -0.6079 C 0 0 0 0 0 0 -0.1015 5.6341 -1.6405 O 0 0 0 0 0 0 -1.2315 8.0528 -1.2155 O 0 0 0 0 0 0 -3.0494 8.4561 0.7737 O 0 0 0 0 0 0 -5.9931 3.3082 -2.4316 H 0 0 0 0 0 0 -6.8877 2.5539 -1.0987 H 0 0 0 0 0 0 -5.9178 4.0072 -0.8041 H 0 0 0 0 0 0 -2.6317 -0.4664 -0.4552 H 0 0 0 0 0 0 -0.0596 0.2005 -0.4702 H 0 0 0 0 0 0 -2.5666 4.0519 1.8981 H 0 0 0 0 0 0 -3.6021 6.2905 2.2490 H 0 0 0 0 0 0 0.0597 4.7254 -1.8606 H 0 0 0 0 0 0 -0.6054 7.6878 -1.8311 H 0 0 0 0 0 0 -2.6564 8.9921 0.0936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC01508810 > -9.90668 > 0.000116041 > 1 > ZINC01508810-433 $$$$ ZINC01508810 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.9691 3.0752 -1.3674 C 0 0 0 0 0 0 -4.7862 2.2251 -1.0622 C 0 0 0 0 0 0 -3.5724 2.7200 -0.8172 N 0 0 0 0 0 0 -2.6096 1.7401 -0.5491 C 0 0 0 0 0 0 -3.1383 0.4731 -0.6137 C 0 0 0 0 0 0 -4.8392 0.4725 -0.9937 S 0 0 0 0 0 0 -1.2274 2.1298 -0.2614 C 0 0 0 0 0 0 -0.0995 1.2605 -0.2649 C 0 0 0 0 0 0 1.0245 1.9086 0.0157 N 0 0 0 0 0 0 1.2856 3.9117 0.4826 H 0 0 0 0 0 0 0.6310 3.1849 0.2179 N 0 0 0 0 0 0 -0.7263 3.3632 0.0557 C 0 0 0 0 0 0 -1.3384 4.6747 0.2318 C 0 0 0 0 0 0 -2.2858 4.8783 1.2615 C 0 0 0 0 0 0 -2.8769 6.1435 1.4620 C 0 0 0 0 0 0 -2.5163 7.2150 0.6266 C 0 0 0 0 0 0 -1.5811 7.0201 -0.3997 C 0 0 0 0 0 0 -0.9936 5.7614 -0.6079 C 0 0 0 0 0 0 -0.1015 5.6341 -1.6405 O 0 0 0 0 0 0 -1.2315 8.0528 -1.2155 O 0 0 0 0 0 0 -3.0494 8.4561 0.7737 O 0 0 0 0 0 0 -5.9931 3.3082 -2.4316 H 0 0 0 0 0 0 -6.8877 2.5539 -1.0987 H 0 0 0 0 0 0 -5.9178 4.0072 -0.8041 H 0 0 0 0 0 0 -2.6317 -0.4664 -0.4552 H 0 0 0 0 0 0 -0.0596 0.2005 -0.4702 H 0 0 0 0 0 0 -2.5666 4.0519 1.8981 H 0 0 0 0 0 0 -3.6021 6.2905 2.2490 H 0 0 0 0 0 0 0.0597 4.7254 -1.8606 H 0 0 0 0 0 0 -0.6054 7.6878 -1.8311 H 0 0 0 0 0 0 -2.6564 8.9921 0.0936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC01508810 > -9.90668 > 0.000116041 > 1 > ZINC01508810-434 $$$$ ZINC01511065 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.9371 2.7630 -0.0690 C 0 0 0 0 0 0 -6.4830 2.3430 -0.0116 C 0 0 0 0 0 0 -6.1439 0.9862 0.1631 C 0 0 0 0 0 0 -4.7920 0.5959 0.2187 C 0 0 0 0 0 0 -3.7678 1.5565 0.1019 C 0 0 0 0 0 0 -4.1088 2.9157 -0.0710 C 0 0 0 0 0 0 -5.4609 3.3067 -0.1268 C 0 0 0 0 0 0 -2.4873 1.1533 0.1591 N 0 0 0 0 0 0 -1.2770 1.9539 0.0478 C 0 0 0 0 0 0 -0.0090 1.0928 0.1455 C 0 0 0 0 0 0 -0.1273 -0.1189 0.3217 O 0 0 0 0 0 0 1.2928 1.7591 0.0554 C 0 0 0 0 0 0 2.5858 1.2972 -0.1285 C 0 0 0 0 0 0 3.4779 2.3819 -0.0594 N 0 0 0 0 0 0 0.6597 3.7966 0.3542 H 0 0 0 0 0 0 2.7055 3.4424 0.1285 C 0 0 0 0 0 0 1.4086 3.1384 0.1969 N 0 0 0 0 0 0 3.0410 -0.1037 -0.3964 C 0 0 0 0 0 0 2.3547 -0.9691 -0.9371 O 0 0 0 0 0 0 4.2952 -0.3229 0.0126 N 0 0 0 0 0 0 4.9080 -1.5693 -0.1370 N 0 0 0 0 0 0 -8.3041 2.9855 0.9331 H 0 0 0 0 0 0 -8.0623 3.6526 -0.6869 H 0 0 0 0 0 0 -8.5546 1.9706 -0.4932 H 0 0 0 0 0 0 -6.9170 0.2374 0.2555 H 0 0 0 0 0 0 -4.5507 -0.4485 0.3521 H 0 0 0 0 0 0 -3.3447 3.6715 -0.1634 H 0 0 0 0 0 0 -5.7081 4.3499 -0.2586 H 0 0 0 0 0 0 -2.2806 0.1629 0.2612 H 0 0 0 0 0 0 -1.2662 2.6975 0.8444 H 0 0 0 0 0 0 -1.2736 2.4789 -0.9078 H 0 0 0 0 0 0 3.0906 4.4483 0.2231 H 0 0 0 0 0 0 4.8032 0.4582 0.4073 H 0 0 0 0 0 0 4.1702 -2.2747 -0.1481 H 0 0 0 0 0 0 5.3625 -1.6037 -1.0476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01511065 > 18.2941 > 8.83901e-05 > 1 > ZINC01511065-435 $$$$ ZINC01511065 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -7.7709 2.4760 0.3209 C 0 0 0 0 0 0 -6.2958 2.1347 0.2621 C 0 0 0 0 0 0 -5.8741 0.7962 0.3876 C 0 0 0 0 0 0 -4.5036 0.4779 0.3361 C 0 0 0 0 0 0 -3.5423 1.4934 0.1602 C 0 0 0 0 0 0 -3.9666 2.8352 0.0367 C 0 0 0 0 0 0 -5.3377 3.1533 0.0883 C 0 0 0 0 0 0 -2.2409 1.1546 0.1153 N 0 0 0 0 0 0 -1.0922 2.0306 -0.0538 C 0 0 0 0 0 0 0.2368 1.2603 -0.0579 C 0 0 0 0 0 0 0.2246 0.0382 0.0772 O 0 0 0 0 0 0 1.4849 2.0627 -0.2283 C 0 0 0 0 0 0 2.8081 1.6786 -0.2833 C 0 0 0 0 0 0 3.5532 2.8109 -0.4588 N 0 0 0 0 0 0 4.5692 2.7898 -0.5387 H 0 0 0 0 0 0 2.7482 3.8831 -0.5074 C 0 0 0 0 0 0 3.4934 0.3396 -0.2090 C 0 0 0 0 0 0 4.7130 0.3303 -0.3658 O 0 0 0 0 0 0 2.7905 -0.7708 0.0428 N 0 0 0 0 0 0 3.4366 -2.0001 0.1733 N 0 0 0 0 0 0 -8.0764 2.6527 1.3525 H 0 0 0 0 0 0 -7.9896 3.3724 -0.2602 H 0 0 0 0 0 0 -8.3756 1.6619 -0.0804 H 0 0 0 0 0 0 -6.5999 0.0073 0.5246 H 0 0 0 0 0 0 -4.2055 -0.5558 0.4342 H 0 0 0 0 0 0 -3.2591 3.6372 -0.0978 H 0 0 0 0 0 0 -5.6527 4.1826 -0.0054 H 0 0 0 0 0 0 -2.0131 0.1690 0.2135 H 0 0 0 0 0 0 -1.0839 2.7590 0.7579 H 0 0 0 0 0 0 -1.1981 2.5709 -0.9952 H 0 0 0 0 0 0 3.0608 4.9096 -0.6369 H 0 0 0 0 0 0 1.7777 -0.7504 0.1604 H 0 0 0 0 0 0 3.2639 -2.5728 -0.6519 H 0 0 0 0 0 0 4.4429 -1.8334 0.2302 H 0 0 0 0 0 0 1.4860 3.4342 -0.3677 N 0 3 0 0 0 0 0.6596 4.0248 -0.3666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 35 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC01511065 > 37.7022 > 7.33506e-05 > 1 > ZINC01511065-436 $$$$ ZINC01512341 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.9834 1.7766 0.7371 C 0 0 0 0 0 0 -1.0393 3.1345 1.0997 C 0 0 0 0 0 0 -0.0940 4.0504 0.5994 C 0 0 0 0 0 0 0.9201 3.6000 -0.2829 C 0 0 0 0 0 0 0.9746 2.2314 -0.6291 C 0 0 0 0 0 0 0.0302 1.3129 -0.1311 C 0 0 0 0 0 0 0.1346 0.0208 -0.5042 N 0 0 0 0 0 0 -0.7125 -1.0354 0.0187 C 0 0 1 0 0 0 -1.7624 -0.7558 -0.1001 H 0 0 0 0 0 0 -0.4224 -2.3490 -0.6962 C 0 0 1 0 0 0 0.6561 -2.4850 -0.8000 H 0 0 0 0 0 0 -0.9902 -3.3521 0.2955 C 0 0 1 0 0 0 -0.4999 -4.3234 0.2166 H 0 0 0 0 0 0 -0.7261 -2.6766 1.6570 C 0 0 1 0 0 0 0.1988 -3.0868 2.0656 H 0 0 0 0 0 0 -0.4866 -1.2960 1.3602 O 0 0 0 0 0 0 -1.8598 -2.8209 2.6886 C 0 0 0 0 0 0 -1.3734 -2.5700 3.9955 O 0 0 0 0 0 0 -2.3619 -3.5040 -0.0239 O 0 0 0 0 0 0 -1.0956 -2.4249 -1.9422 O 0 0 0 0 0 0 1.9280 4.5086 -0.8504 N 0 3 0 0 0 0 3.0866 4.1062 -0.8915 O 0 0 0 0 0 0 1.5591 5.5832 -1.3098 O 0 5 0 0 0 0 -0.2018 5.6929 1.1293 Cl 0 0 0 0 0 0 -1.7165 1.1033 1.1568 H 0 0 0 0 0 0 -1.8077 3.4752 1.7782 H 0 0 0 0 0 0 1.7565 1.9005 -1.2973 H 0 0 0 0 0 0 1.0429 -0.2777 -0.8299 H 0 0 0 0 0 0 -2.6876 -2.1527 2.4484 H 0 0 0 0 0 0 -2.2530 -3.8383 2.6688 H 0 0 0 0 0 0 -2.1023 -2.5865 4.5967 H 0 0 0 0 0 0 -2.3789 -3.3036 -0.9593 H 0 0 0 0 0 0 -0.9122 -1.6155 -2.4007 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01512341 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 22.0259 > 0.00013551 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01512341-437 $$$$ ZINC01513788 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.8821 0.2191 1.6391 C 0 0 0 0 0 0 0.2214 0.1196 2.8810 C 0 0 0 0 0 0 -0.8036 1.0280 3.2327 C 0 0 0 0 0 0 -1.1545 2.0393 2.3115 C 0 0 0 0 0 0 -0.4983 2.1353 1.0700 C 0 0 0 0 0 0 0.5398 1.2270 0.7098 C 0 0 0 0 0 0 1.0139 1.5904 -0.5872 C 0 0 0 0 0 0 0.2865 2.6826 -0.9752 C 0 0 0 0 0 0 -0.6587 3.0110 -0.0022 N 0 0 0 0 0 0 -1.6254 4.1228 -0.0280 C 0 0 1 0 0 0 -1.2866 4.8287 0.7321 H 0 0 0 0 0 0 -1.8420 4.8873 -1.3692 C 0 0 2 0 0 0 -2.5156 5.7214 -1.1637 H 0 0 0 0 0 0 -2.4838 3.9491 -2.3967 C 0 0 1 0 0 0 -1.8404 3.0976 -2.6214 H 0 0 0 0 0 0 -3.8213 3.4603 -1.8435 C 0 0 2 0 0 0 -4.4973 4.3024 -1.6818 H 0 0 0 0 0 0 -3.5586 2.7523 -0.5015 C 0 0 0 0 0 0 -2.8802 3.6420 0.3928 O 0 0 0 0 0 0 -4.3918 2.5877 -2.8027 O 0 0 0 0 0 0 -2.7313 4.6594 -3.5939 O 0 0 0 0 0 0 -0.6748 5.4202 -1.9531 O 0 0 0 0 0 0 -1.4980 0.9222 4.5346 N 0 3 0 0 0 0 -2.3853 1.7328 4.7836 O 0 0 0 0 0 0 -1.1568 0.0279 5.3023 O 0 5 0 0 0 0 1.6658 -0.4817 1.3922 H 0 0 0 0 0 0 0.5035 -0.6607 3.5749 H 0 0 0 0 0 0 -1.9386 2.7392 2.5588 H 0 0 0 0 0 0 1.8079 1.1054 -1.1359 H 0 0 0 0 0 0 0.3887 3.2522 -1.8874 H 0 0 0 0 0 0 -4.4997 2.4494 -0.0422 H 0 0 0 0 0 0 -2.9746 1.8420 -0.6470 H 0 0 0 0 0 0 -5.2126 2.2614 -2.4621 H 0 0 0 0 0 0 -3.3409 4.1084 -4.0736 H 0 0 0 0 0 0 -0.9368 5.6239 -2.8457 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01513788 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 34.5514 > 0.000117651 > 1 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > ZINC01513788-438 $$$$ ZINC01530803 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.0138 4.2777 0.0239 C 0 0 0 0 0 0 1.2147 3.5431 0.0090 C 0 0 0 0 0 0 1.1802 2.1352 0.0019 C 0 0 0 0 0 0 -0.0559 1.4520 0.0097 C 0 0 0 0 0 0 -1.2574 2.1956 0.0247 C 0 0 0 0 0 0 -1.2218 3.6034 0.0318 C 0 0 0 0 0 0 -0.0865 -0.0749 0.0020 C 0 0 0 0 0 0 -0.7417 -0.6465 1.2702 C 0 0 0 0 0 0 -0.0561 -0.1953 2.4294 O 0 0 0 0 0 0 -0.4985 -0.5714 3.6230 C 0 0 0 0 0 0 -1.4440 -1.3200 3.8356 O 0 0 0 0 0 0 0.2773 0.0162 4.5792 N 0 0 0 0 0 0 -0.7656 -0.6332 -1.2597 C 0 0 0 0 0 0 -0.1020 -0.1697 -2.4267 O 0 0 0 0 0 0 -0.5670 -0.5331 -3.6157 C 0 0 0 0 0 0 -1.5166 -1.2794 -3.8183 O 0 0 0 0 0 0 0.1906 0.0646 -4.5801 N 0 0 0 0 0 0 0.0401 5.3578 0.0294 H 0 0 0 0 0 0 2.1632 4.0602 0.0030 H 0 0 0 0 0 0 2.1091 1.5836 -0.0096 H 0 0 0 0 0 0 -2.2136 1.6927 0.0309 H 0 0 0 0 0 0 -2.1441 4.1662 0.0432 H 0 0 0 0 0 0 0.9450 -0.4286 -0.0096 H 0 0 0 0 0 0 -1.7884 -0.3433 1.3247 H 0 0 0 0 0 0 -0.7239 -1.7370 1.2414 H 0 0 0 0 0 0 1.0104 0.6338 4.2740 H 0 0 0 0 0 0 0.0459 -0.1742 5.5401 H 0 0 0 0 0 0 -0.7473 -1.7240 -1.2426 H 0 0 0 0 0 0 -1.8131 -0.3297 -1.2911 H 0 0 0 0 0 0 0.9296 0.6789 -4.2823 H 0 0 0 0 0 0 -0.0590 -0.1156 -5.5384 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC01530803 > -77.9406 > 9.0414e-05 > 1 > ZINC01530803-439 $$$$ ZINC01537164 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.2867 5.1972 -0.8221 C 0 0 0 0 0 0 -1.0282 5.0553 -0.6163 N 0 0 0 0 0 0 -1.4953 3.9070 -0.0838 C 0 0 0 0 0 0 -0.5777 2.8796 0.2415 C 0 0 0 0 0 0 0.7830 3.1712 -0.0353 C 0 0 0 0 0 0 1.2693 4.3251 -0.5702 N 0 0 0 0 0 0 1.4900 2.0530 0.3393 N 0 0 0 0 0 0 0.5429 1.1804 0.8382 C 0 0 0 0 0 0 -0.6924 1.6081 0.7885 N 0 0 0 0 0 0 2.9688 1.8956 0.2460 C 0 0 2 0 0 0 3.3653 2.7444 0.8067 H 0 0 0 0 0 0 3.4182 1.8312 -1.2330 C 0 0 2 0 0 0 2.7266 2.3700 -1.8828 H 0 0 0 0 0 0 3.4359 0.3325 -1.5213 C 0 0 2 0 0 0 2.4931 0.0092 -1.9661 H 0 0 0 0 0 0 3.5637 -0.2790 -0.1501 C 0 0 0 0 0 0 3.9520 -1.5270 0.1512 C 0 0 0 0 0 0 4.0581 -1.9548 1.4204 F 0 0 0 0 0 0 3.2923 0.6603 0.8056 O 0 0 0 0 0 0 4.5277 0.0082 -2.3615 O 0 0 0 0 0 0 4.7268 2.3638 -1.4178 O 0 0 0 0 0 0 -2.8111 3.7943 0.1128 N 0 0 0 0 0 0 0.5932 6.1424 -1.2497 H 0 0 0 0 0 0 0.7942 0.2077 1.2431 H 0 0 0 0 0 0 4.2138 -2.2975 -0.5600 H 0 0 0 0 0 0 4.9127 0.8485 -2.5985 H 0 0 0 0 0 0 5.3010 1.9310 -0.7994 H 0 0 0 0 0 0 -3.4189 4.5582 -0.1326 H 0 0 0 0 0 0 -3.1618 2.9385 0.5174 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 M END > ZINC01537164 > 10_S_19_7_12_11 > 12_S_21_10_14_13 > 14_R_20_16_12_15 > -0.776647 > 0.000120215 > 1 > 10_S_19_7_12_11 > 12_S_21_10_14_13 > 14_R_20_16_12_15 > 10_S_19_7_12_11 > 12_S_21_10_14_13 > 14_R_20_16_12_15 > ZINC01537164-440 $$$$ ZINC01540217 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.5660 4.6243 -0.7502 C 0 0 0 0 0 0 0.1757 3.8728 0.5374 C 0 0 2 0 0 0 -1.2828 3.3768 0.4222 C 0 0 0 0 0 0 -2.1997 4.1704 0.2174 O 0 0 0 0 0 0 -1.4348 2.0440 0.4972 N 0 0 0 0 0 0 -2.6054 1.2437 0.4356 C 0 0 0 0 0 0 -2.4318 -0.1382 0.1997 C 0 0 0 0 0 0 -3.5471 -0.9971 0.1378 C 0 0 0 0 0 0 -4.8401 -0.4754 0.3234 C 0 0 0 0 0 0 -5.0291 0.8973 0.5686 C 0 0 0 0 0 0 -3.9131 1.7561 0.6286 C 0 0 0 0 0 0 -6.2461 -1.5799 0.2270 S 0 0 0 0 0 0 -5.9935 -2.7676 1.0524 O 0 0 0 0 0 0 -7.4789 -0.7949 0.3696 O 0 0 0 0 0 0 -6.2022 -2.0942 -1.3912 N 0 0 0 0 0 0 0.3935 4.7596 1.7976 C 0 0 0 0 0 0 0.0224 4.1143 2.9045 F 0 0 0 0 0 0 1.6939 5.0505 1.8923 F 0 0 0 0 0 0 -0.2866 5.9036 1.7275 F 0 0 0 0 0 0 1.0611 2.7514 0.6227 O 0 0 0 0 0 0 -0.0489 5.5159 -0.8826 H 0 0 0 0 0 0 1.6062 4.9482 -0.7296 H 0 0 0 0 0 0 0.4277 4.0001 -1.6338 H 0 0 0 0 0 0 -0.5367 1.5784 0.5693 H 0 0 0 0 0 0 -1.4431 -0.5508 0.0587 H 0 0 0 0 0 0 -3.4252 -2.0547 -0.0473 H 0 0 0 0 0 0 -6.0263 1.2864 0.7145 H 0 0 0 0 0 0 -4.0854 2.8027 0.8315 H 0 0 0 0 0 0 -6.5316 -1.3332 -1.9807 H 0 0 0 0 0 0 -6.8127 -2.9034 -1.4796 H 0 0 0 0 0 0 1.9012 3.0925 0.9003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 31 1 0 0 0 M END > ZINC01540217 > 2_S_20_16_3_1 > -8.45188 > 3.91258e-05 > 1 > 2_S_20_16_3_1 > 2_S_20_16_3_1 > ZINC01540217-441 $$$$ ZINC01547191 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9233 2.1478 0.0216 C 0 0 0 0 0 0 2.1999 1.5507 0.0184 C 0 0 0 0 0 0 2.3234 0.1458 -0.0275 C 0 0 0 0 0 0 1.1634 -0.6506 -0.0739 C 0 0 0 0 0 0 -0.1122 -0.0519 -0.0713 C 0 0 0 0 0 0 -0.2475 1.3551 -0.0230 C 0 0 0 0 0 0 -1.5848 1.9845 -0.0192 N 0 3 0 0 0 0 -2.5689 1.2528 -0.0571 O 0 0 0 0 0 0 -1.6478 3.2091 0.0207 O 0 5 0 0 0 0 3.8989 -0.6605 -0.0363 S 0 0 0 0 0 0 5.2252 0.5707 0.1579 C 0 0 2 0 0 0 5.0609 1.3368 -0.6011 H 0 0 0 0 0 0 6.5823 -0.1002 -0.1540 C 0 0 1 0 0 0 6.5167 -0.5783 -1.1330 H 0 0 0 0 0 0 7.7870 0.8679 -0.1747 C 0 0 2 0 0 0 8.6983 0.2838 -0.3149 H 0 0 0 0 0 0 7.9459 1.7357 1.0913 C 0 0 2 0 0 0 8.2329 1.0926 1.9259 H 0 0 0 0 0 0 6.6720 2.5155 1.4639 C 0 0 0 0 0 0 5.2803 1.4013 1.7764 S 0 0 0 0 0 0 8.9918 2.6654 0.8367 O 0 0 0 0 0 0 7.7125 1.7684 -1.2581 O 0 0 0 0 0 0 6.8123 -1.1270 0.7937 O 0 0 0 0 0 0 0.8440 3.2248 0.0604 H 0 0 0 0 0 0 3.0675 2.1899 0.0572 H 0 0 0 0 0 0 1.2511 -1.7270 -0.1105 H 0 0 0 0 0 0 -0.9915 -0.6790 -0.1060 H 0 0 0 0 0 0 6.3939 3.2055 0.6659 H 0 0 0 0 0 0 6.8380 3.1148 2.3591 H 0 0 0 0 0 0 9.2827 3.0232 1.6638 H 0 0 0 0 0 0 8.3561 2.4336 -1.0256 H 0 0 0 0 0 0 5.9787 -1.5593 0.9305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01547191 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_19_15_18 > 23.0764 > 6.95625e-05 > 1 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_19_15_18 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_19_15_18 > ZINC01547191-442 $$$$ ZINC01549146 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.0265 4.2696 0.0462 C 0 0 0 0 0 0 0.9114 3.5637 0.8227 C 0 0 0 0 0 0 0.9270 2.1554 0.8028 C 0 0 0 0 0 0 0.0047 1.4386 0.0061 C 0 0 0 0 0 0 -0.9335 2.1575 -0.7703 C 0 0 0 0 0 0 -0.9490 3.5657 -0.7504 C 0 0 0 0 0 0 0.0156 -0.0932 -0.0206 C 0 0 0 0 0 0 -1.3103 -0.6828 0.4944 C 0 0 0 0 0 0 -1.6326 -0.1661 1.7787 O 0 0 0 0 0 0 -2.8195 -0.4419 2.2993 C 0 0 0 0 0 0 -3.6942 -1.1189 1.7734 O 0 0 0 0 0 0 -2.9094 0.1585 3.5213 N 0 0 0 0 0 0 0.3162 -0.6376 -1.4293 C 0 0 0 0 0 0 1.5167 -0.0787 -1.9458 O 0 0 0 0 0 0 1.8386 -0.3125 -3.2097 C 0 0 0 0 0 0 1.1902 -0.9833 -4.0033 O 0 0 0 0 0 0 3.0144 0.3230 -3.4845 N 0 0 0 0 0 0 0.9750 -0.5694 0.7794 F 0 0 0 0 0 0 -0.0385 5.3501 0.0615 H 0 0 0 0 0 0 1.6206 4.1019 1.4349 H 0 0 0 0 0 0 1.6534 1.6286 1.4046 H 0 0 0 0 0 0 -1.6487 1.6336 -1.3873 H 0 0 0 0 0 0 -1.6697 4.1062 -1.3470 H 0 0 0 0 0 0 -2.1145 -0.4374 -0.2012 H 0 0 0 0 0 0 -1.2503 -1.7710 0.5417 H 0 0 0 0 0 0 -2.1189 0.6935 3.8402 H 0 0 0 0 0 0 -3.7656 0.0326 4.0354 H 0 0 0 0 0 0 0.3981 -1.7252 -1.4077 H 0 0 0 0 0 0 -0.5091 -0.3928 -2.0999 H 0 0 0 0 0 0 3.4479 0.8481 -2.7435 H 0 0 0 0 0 0 3.3815 0.2311 -4.4172 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC01549146 > -78.3288 > 5.10762e-05 > 1 > ZINC01549146-443 $$$$ ZINC01558720 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.4856 1.3756 0.3222 C 0 0 0 0 0 0 -1.2886 2.1071 0.2053 C 0 0 0 0 0 0 -0.0639 1.4246 0.0632 C 0 0 0 0 0 0 -0.0049 -0.0005 0.0351 C 0 0 0 0 0 0 1.3658 -0.3849 -0.1216 C 0 0 0 0 0 0 2.0877 0.7768 -0.1885 C 0 0 0 0 0 0 1.2429 1.8738 -0.0665 N 0 0 0 0 0 0 1.6729 3.2636 -0.0918 C 0 0 2 0 0 0 0.9670 3.8365 0.5123 H 0 0 0 0 0 0 1.7475 3.8369 -1.5356 C 0 0 1 0 0 0 0.7283 3.9077 -1.9188 H 0 0 0 0 0 0 2.3793 5.2352 -1.5120 C 0 0 1 0 0 0 1.6923 5.9408 -1.0406 H 0 0 0 0 0 0 3.7075 5.2180 -0.7530 C 0 0 2 0 0 0 4.4323 4.5847 -1.2695 H 0 0 0 0 0 0 3.4638 4.6556 0.6553 C 0 0 0 0 0 0 2.9274 3.3431 0.5356 O 0 0 0 0 0 0 4.1970 6.5469 -0.7111 O 0 0 0 0 0 0 2.6567 5.6602 -2.8341 O 0 0 0 0 0 0 2.4744 3.0347 -2.4441 O 0 0 0 0 0 0 -1.2231 -0.7079 0.1561 C 0 0 0 0 0 0 -2.4548 -0.0359 0.2909 C 0 0 0 0 0 0 -3.9304 -1.0042 0.4440 S 0 0 0 0 0 0 -5.0775 0.1168 -0.1180 C 0 0 0 0 0 0 -5.8954 0.8444 -0.4934 N 0 0 0 0 0 0 -3.4160 1.9101 0.4449 H 0 0 0 0 0 0 -1.3190 3.1843 0.2276 H 0 0 0 0 0 0 1.7448 -1.3941 -0.1856 H 0 0 0 0 0 0 3.1500 0.9298 -0.3228 H 0 0 0 0 0 0 2.7858 5.2903 1.2286 H 0 0 0 0 0 0 4.4002 4.6008 1.2109 H 0 0 0 0 0 0 5.0467 6.5366 -0.2934 H 0 0 0 0 0 0 3.2277 6.4136 -2.7265 H 0 0 0 0 0 0 2.6818 3.6309 -3.1568 H 0 0 0 0 0 0 -1.2067 -1.7867 0.1385 H 0 0 0 0 0 0 1 22 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 M END > ZINC01558720 > 8_S_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 29.7823 > 0.000141673 > 1 > 8_S_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 8_S_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > ZINC01558720-444 $$$$ ZINC01563096 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.5027 4.6125 -5.2371 C 0 0 0 0 0 0 -6.7416 4.3168 -3.9547 C 0 0 0 0 0 0 -5.7134 5.1947 -3.5659 C 0 0 0 0 0 0 -4.9874 4.9657 -2.3870 C 0 0 0 0 0 0 -5.2768 3.8566 -1.5602 C 0 0 0 0 0 0 -6.2957 2.9469 -1.9584 C 0 0 0 0 0 0 -7.0346 3.1836 -3.1540 C 0 0 0 0 0 0 -8.0550 2.2784 -3.5329 C 0 0 0 0 0 0 -8.3414 1.1463 -2.7502 C 0 0 0 0 0 0 -7.6066 0.9026 -1.5792 C 0 0 0 0 0 0 -6.5918 1.7944 -1.1882 C 0 0 0 0 0 0 -4.4903 3.6452 -0.2613 C 0 0 0 0 0 0 -3.6845 4.8407 0.2602 C 0 0 0 0 0 0 -4.2345 5.9543 0.8242 C 0 0 0 0 0 0 -3.4576 7.0213 1.3008 N 0 0 0 0 0 0 -2.1762 6.9528 1.2107 C 0 0 0 0 0 0 -1.5525 5.8417 0.6543 N 0 0 0 0 0 0 -0.5503 5.7923 0.5912 H 0 0 0 0 0 0 -2.2174 4.7710 0.1741 C 0 0 0 0 0 0 -1.5829 3.8271 -0.2920 O 0 0 0 0 0 0 -1.3171 7.9354 1.6405 N 0 0 0 0 0 0 -5.6956 6.1414 0.9749 C 0 0 0 0 0 0 -6.2208 7.1214 1.5045 O 0 0 0 0 0 0 -8.5647 4.7444 -5.0285 H 0 0 0 0 0 0 -7.1431 5.5241 -5.7148 H 0 0 0 0 0 0 -7.3830 3.7953 -5.9487 H 0 0 0 0 0 0 -5.4729 6.0559 -4.1724 H 0 0 0 0 0 0 -4.2046 5.6647 -2.1344 H 0 0 0 0 0 0 -8.6334 2.4328 -4.4303 H 0 0 0 0 0 0 -9.1214 0.4628 -3.0527 H 0 0 0 0 0 0 -7.8187 0.0290 -0.9801 H 0 0 0 0 0 0 -6.0457 1.5594 -0.2890 H 0 0 0 0 0 0 -3.8442 2.7775 -0.4022 H 0 0 0 0 0 0 -5.1762 3.3641 0.5370 H 0 0 0 0 0 0 -0.3110 7.9182 1.5857 H 0 0 0 0 0 0 -1.6717 8.7837 2.0605 H 0 0 0 0 0 0 -6.3144 5.3350 0.5838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M END > ZINC01563096 > -23.0727 > 0.000123692 > 1 > ZINC01563096-445 $$$$ ZINC01563096 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.2869 4.6284 -5.3032 C 0 0 0 0 0 0 -6.4727 4.2660 -4.0712 C 0 0 0 0 0 0 -5.1914 4.8271 -3.9278 C 0 0 0 0 0 0 -4.4065 4.5252 -2.8060 C 0 0 0 0 0 0 -4.8811 3.6618 -1.7968 C 0 0 0 0 0 0 -6.1654 3.0594 -1.9412 C 0 0 0 0 0 0 -6.9641 3.3764 -3.0810 C 0 0 0 0 0 0 -8.2477 2.7953 -3.2197 C 0 0 0 0 0 0 -8.7444 1.9034 -2.2547 C 0 0 0 0 0 0 -7.9590 1.5768 -1.1393 C 0 0 0 0 0 0 -6.6827 2.1469 -0.9856 C 0 0 0 0 0 0 -3.9565 3.4348 -0.5976 C 0 0 0 0 0 0 -3.4890 4.7286 0.0809 C 0 0 0 0 0 0 -4.2911 5.5511 0.8022 C 0 0 0 0 0 0 -3.8172 6.7003 1.4030 N 0 0 0 0 0 0 -2.4850 7.0103 1.2650 C 0 0 0 0 0 0 -1.6430 6.2881 0.6076 N 0 0 0 0 0 0 -4.5212 7.2288 1.9037 H 0 0 0 0 0 0 -2.0660 5.1095 -0.0266 C 0 0 0 0 0 0 -1.2609 4.4268 -0.6541 O 0 0 0 0 0 0 -2.0725 8.1618 1.8807 N 0 0 0 0 0 0 -5.7216 5.3056 1.0181 C 0 0 0 0 0 0 -6.4097 6.0702 1.6968 O 0 0 0 0 0 0 -8.2250 5.1037 -5.0155 H 0 0 0 0 0 0 -6.7483 5.3224 -5.9488 H 0 0 0 0 0 0 -7.5095 3.7363 -5.8892 H 0 0 0 0 0 0 -4.7972 5.4944 -4.6808 H 0 0 0 0 0 0 -3.4215 4.9651 -2.7275 H 0 0 0 0 0 0 -8.8738 3.0184 -4.0695 H 0 0 0 0 0 0 -9.7245 1.4653 -2.3756 H 0 0 0 0 0 0 -8.3339 0.8832 -0.4006 H 0 0 0 0 0 0 -6.1287 1.8423 -0.1154 H 0 0 0 0 0 0 -3.1048 2.8582 -0.9610 H 0 0 0 0 0 0 -4.3822 2.8111 0.1805 H 0 0 0 0 0 0 -1.1050 8.4450 1.8150 H 0 0 0 0 0 0 -2.6381 8.8028 2.4119 H 0 0 0 0 0 0 -6.1406 4.4125 0.5593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M END > ZINC01563096 > -55.0184 > 0.000158014 > 1 > ZINC01563096-446 $$$$ ZINC01563096 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.3695 4.5550 -5.2555 C 0 0 0 0 0 0 -6.6889 4.2939 -3.9212 C 0 0 0 0 0 0 -5.7201 5.2091 -3.4708 C 0 0 0 0 0 0 -5.0671 5.0117 -2.2443 C 0 0 0 0 0 0 -5.3703 3.8938 -1.4335 C 0 0 0 0 0 0 -6.3390 2.9555 -1.8854 C 0 0 0 0 0 0 -7.0018 3.1593 -3.1303 C 0 0 0 0 0 0 -7.9680 2.2211 -3.5663 C 0 0 0 0 0 0 -8.2775 1.0913 -2.7892 C 0 0 0 0 0 0 -7.6220 0.8840 -1.5652 C 0 0 0 0 0 0 -6.6606 1.8077 -1.1178 C 0 0 0 0 0 0 -4.6580 3.6991 -0.0938 C 0 0 0 0 0 0 -3.7580 4.8548 0.3492 C 0 0 0 0 0 0 -4.2477 6.0011 1.0310 C 0 0 0 0 0 0 -3.4043 6.9715 1.4403 N 0 0 0 0 0 0 -2.1307 6.8077 1.1794 C 0 0 0 0 0 0 -1.5665 5.8140 0.5296 N 0 0 0 0 0 0 -2.4176 3.4228 -1.1973 H 0 0 0 0 0 0 -2.3731 4.8326 0.1113 C 0 0 0 0 0 0 -1.8085 3.8145 -0.5940 O 0 0 0 0 0 0 -1.3073 7.7920 1.6112 N 0 0 0 0 0 0 -5.6977 6.2120 1.3061 C 0 0 0 0 0 0 -6.1666 7.1437 1.9619 O 0 0 0 0 0 0 -8.4466 4.6579 -5.1212 H 0 0 0 0 0 0 -7.0045 5.4720 -5.7188 H 0 0 0 0 0 0 -7.1789 3.7351 -5.9485 H 0 0 0 0 0 0 -5.4696 6.0752 -4.0667 H 0 0 0 0 0 0 -4.3307 5.7436 -1.9477 H 0 0 0 0 0 0 -8.4879 2.3487 -4.5032 H 0 0 0 0 0 0 -9.0166 0.3830 -3.1349 H 0 0 0 0 0 0 -7.8562 0.0142 -0.9685 H 0 0 0 0 0 0 -6.1802 1.6028 -0.1743 H 0 0 0 0 0 0 -4.0744 2.7792 -0.1472 H 0 0 0 0 0 0 -5.3943 3.5096 0.6874 H 0 0 0 0 0 0 -0.3790 7.8090 1.2244 H 0 0 0 0 0 0 -1.7401 8.6553 1.8923 H 0 0 0 0 0 0 -6.3585 5.4655 0.8681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 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 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M END > ZINC01563096 > -127.234 > 0.000110987 > 1 > ZINC01563096-447 $$$$ ZINC01567109 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.3693 5.1894 -1.0262 C 0 0 0 0 0 0 -1.2936 5.9567 -0.2230 C 0 0 0 0 0 0 -1.2092 7.2894 -0.8366 N 0 0 0 0 0 0 -0.0568 7.8734 -0.8243 C 0 0 0 0 0 0 1.1461 7.3248 -0.3826 N 0 0 0 0 0 0 1.1482 6.0612 -0.1141 C 0 0 0 0 0 0 0.0144 5.2386 -0.2122 N 0 0 0 0 0 0 0.0212 3.8855 -0.1147 C 0 0 0 0 0 0 -0.0971 3.2483 1.1402 C 0 0 0 0 0 0 -0.0934 1.8428 1.2251 C 0 0 0 0 0 0 0.0319 1.0644 0.0584 C 0 0 0 0 0 0 0.1593 1.6915 -1.1964 C 0 0 0 0 0 0 0.1554 3.0986 -1.2803 C 0 0 0 0 0 0 0.2840 0.9498 -2.3060 N 0 0 0 0 0 0 2.3202 5.4547 0.2777 N 0 0 0 0 0 0 0.0030 9.1473 -1.3094 N 0 0 0 0 0 0 -1.8064 6.1598 1.2215 C 0 0 0 0 0 0 -2.5994 4.2187 -0.5861 H 0 0 0 0 0 0 -3.3049 5.7479 -1.0688 H 0 0 0 0 0 0 -2.0461 5.0199 -2.0539 H 0 0 0 0 0 0 -0.1802 3.8390 2.0408 H 0 0 0 0 0 0 -0.1849 1.3606 2.1870 H 0 0 0 0 0 0 0.0313 -0.0129 0.1382 H 0 0 0 0 0 0 0.2527 3.5920 -2.2364 H 0 0 0 0 0 0 0.3953 -0.0525 -2.2589 H 0 0 0 0 0 0 0.4830 1.3784 -3.1988 H 0 0 0 0 0 0 2.4030 4.4661 0.4563 H 0 0 0 0 0 0 3.1875 5.9616 0.3523 H 0 0 0 0 0 0 0.8710 9.6524 -1.3462 H 0 0 0 0 0 0 -0.7987 9.6298 -1.6740 H 0 0 0 0 0 0 -1.0715 6.6792 1.8379 H 0 0 0 0 0 0 -2.7216 6.7526 1.2370 H 0 0 0 0 0 0 -2.0338 5.2120 1.7074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC01567109 > -50.348 > 0.000136775 > 1 > ZINC01567109-448 $$$$ ZINC01567110 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.6867 9.7327 0.2697 C 0 0 0 0 0 0 3.0976 8.6998 -0.7264 C 0 0 0 0 0 0 4.0020 7.5455 -0.8139 N 0 0 0 0 0 0 3.6689 6.2854 -0.4849 C 0 0 0 0 0 0 4.4433 4.3367 -0.3896 H 0 0 0 0 0 0 2.4236 6.0087 -0.0366 N 0 0 0 0 0 0 1.4842 6.9728 0.0985 C 0 0 0 0 0 0 0.2415 6.6454 0.5438 N 0 0 0 0 0 0 -0.7783 7.6310 0.8264 C 0 0 0 0 0 0 -0.5111 8.7188 1.6847 C 0 0 0 0 0 0 -1.5289 9.6541 1.9515 C 0 0 0 0 0 0 -2.8041 9.4984 1.3715 C 0 0 0 0 0 0 -3.0843 8.4005 0.5243 C 0 0 0 0 0 0 -2.0575 7.4621 0.2615 C 0 0 0 0 0 0 -4.4208 8.2327 -0.0812 N 0 3 0 0 0 0 -5.2806 9.0638 0.1788 O 0 0 0 0 0 0 -4.5858 7.2717 -0.8249 O 0 5 0 0 0 0 2.9099 9.3056 -2.1421 C 0 0 0 0 0 0 4.6374 9.4079 0.6967 H 0 0 0 0 0 0 3.8813 10.7057 -0.1843 H 0 0 0 0 0 0 3.0232 9.9259 1.1147 H 0 0 0 0 0 0 4.9348 7.7611 -1.1528 H 0 0 0 0 0 0 2.1957 5.0603 0.2300 H 0 0 0 0 0 0 -0.0735 5.6853 0.4472 H 0 0 0 0 0 0 0.4469 8.8411 2.1705 H 0 0 0 0 0 0 -1.3462 10.4890 2.6157 H 0 0 0 0 0 0 -3.5799 10.2221 1.5893 H 0 0 0 0 0 0 -2.2720 6.6200 -0.3823 H 0 0 0 0 0 0 3.4789 8.7716 -2.9054 H 0 0 0 0 0 0 1.8691 9.2887 -2.4710 H 0 0 0 0 0 0 3.2262 10.3478 -2.2098 H 0 0 0 0 0 0 4.5990 5.3166 -0.6122 N 0 3 0 0 0 0 5.5386 5.5135 -0.9485 H 0 0 0 0 0 0 1.7960 8.2448 -0.2264 N 0 3 0 0 0 0 1.0799 8.9627 -0.1417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 6 1 0 0 0 4 32 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 34 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 M CHG 4 15 1 17 -1 32 1 34 1 M END > ZINC01567110 > 118.721 > 7.63727e-05 > 1 > ZINC01567110-449 $$$$ ZINC01586123 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 7.6927 0.8355 -0.3665 C 0 0 0 0 0 0 7.4182 2.1564 -0.8186 O 0 0 0 0 0 0 6.1416 2.6421 -0.6622 C 0 0 0 0 0 0 5.8313 3.8696 -1.1110 C 0 0 0 0 0 0 4.4824 4.3879 -0.9742 C 0 0 0 0 0 0 3.5384 3.6900 -0.3115 C 0 0 0 0 0 0 3.8724 2.3333 0.3349 C 0 0 2 0 0 0 3.8657 2.4857 1.4148 H 0 0 0 0 0 0 5.1938 1.8449 -0.0335 N 0 0 0 0 0 0 2.6809 1.0254 -0.0393 S 0 0 0 0 0 0 1.1880 1.9569 0.0099 C 0 0 0 0 0 0 -0.0335 1.1574 0.1324 C 0 0 0 0 0 0 -0.0959 -0.0686 0.2202 O 0 0 0 0 0 0 -1.1629 1.8999 0.1508 N 0 0 0 0 0 0 -2.0167 1.3771 0.2334 H 0 0 0 0 0 0 -1.1795 3.2962 0.0633 C 0 0 0 0 0 0 -0.0861 3.9830 -0.0422 N 0 0 0 0 0 0 1.1345 3.3043 -0.0674 C 0 0 0 0 0 0 2.2267 4.1442 -0.2175 N 0 0 0 0 0 0 -2.4382 3.8499 0.0998 N 0 0 0 0 0 0 7.0742 0.1000 -0.8830 H 0 0 0 0 0 0 8.7346 0.5940 -0.5759 H 0 0 0 0 0 0 7.5431 0.7423 0.7100 H 0 0 0 0 0 0 6.5912 4.4678 -1.5933 H 0 0 0 0 0 0 4.2382 5.3292 -1.4422 H 0 0 0 0 0 0 5.4348 0.9244 0.2957 H 0 0 0 0 0 0 2.0261 5.0876 -0.5107 H 0 0 0 0 0 0 -2.5707 4.8494 0.0453 H 0 0 0 0 0 0 -3.3061 3.3442 0.1785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC01586123 > 7_R_10_9_6_8 > -31.0754 > 0.000103605 > 1 > 7_R_10_9_6_8 > 7_R_10_9_6_8 > ZINC01586123-450 $$$$ ZINC01586123 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 7.6884 0.8134 -0.2490 C 0 0 0 0 0 0 7.4488 2.1409 -0.7023 O 0 0 0 0 0 0 6.1714 2.6385 -0.6015 C 0 0 0 0 0 0 5.8935 3.8717 -1.0551 C 0 0 0 0 0 0 4.5438 4.4001 -0.9779 C 0 0 0 0 0 0 3.5634 3.7057 -0.3647 C 0 0 0 0 0 0 3.8542 2.3458 0.2818 C 0 0 2 0 0 0 3.7818 2.4703 1.3631 H 0 0 0 0 0 0 5.1873 1.8477 -0.0237 N 0 0 0 0 0 0 2.6712 1.0915 -0.2144 S 0 0 0 0 0 0 1.1831 2.0306 -0.0716 C 0 0 0 0 0 0 -0.0164 1.1945 0.1271 C 0 0 0 0 0 0 0.0218 -0.0331 0.1958 O 0 0 0 0 0 0 -1.2365 1.8742 0.2483 N 0 0 0 0 0 0 -0.2085 4.9674 0.0192 H 0 0 0 0 0 0 -1.2604 3.1619 0.1909 C 0 0 0 0 0 0 -0.1419 3.9644 0.0120 N 0 0 0 0 0 0 1.1146 3.3842 -0.1245 C 0 0 0 0 0 0 2.2523 4.1731 -0.3346 N 0 0 0 0 0 0 -2.4558 3.8221 0.3117 N 0 0 0 0 0 0 7.0875 0.0885 -0.8002 H 0 0 0 0 0 0 8.7366 0.5625 -0.4112 H 0 0 0 0 0 0 7.4873 0.7129 0.8184 H 0 0 0 0 0 0 6.6810 4.4652 -1.4974 H 0 0 0 0 0 0 4.3346 5.3466 -1.4520 H 0 0 0 0 0 0 5.3959 0.9129 0.2898 H 0 0 0 0 0 0 2.1318 5.1071 -0.6928 H 0 0 0 0 0 0 -2.6219 4.8129 0.2693 H 0 0 0 0 0 0 -3.3009 3.2832 0.4410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC01586123 > 7_R_10_9_6_8 > -21.1496 > 0.000104265 > 1 > 7_R_10_9_6_8 > 7_R_10_9_6_8 > ZINC01586123-451 $$$$ ZINC01586123 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 7.6930 0.8586 -0.2777 C 0 0 0 0 0 0 7.4213 2.1994 -0.6686 O 0 0 0 0 0 0 6.1357 2.6664 -0.5300 C 0 0 0 0 0 0 5.8271 3.9122 -0.9270 C 0 0 0 0 0 0 4.4670 4.4051 -0.8115 C 0 0 0 0 0 0 3.5236 3.6748 -0.1835 C 0 0 0 0 0 0 3.8736 2.3185 0.4468 C 0 0 2 0 0 0 3.9028 2.4577 1.5287 H 0 0 0 0 0 0 5.1757 1.8326 0.0302 N 0 0 0 0 0 0 2.6801 1.0170 0.0717 S 0 0 0 0 0 0 1.1589 1.9047 0.1032 C 0 0 0 0 0 0 -0.0699 1.2439 0.2100 C 0 0 0 0 0 0 -0.0852 -0.1145 0.2931 O 0 0 0 0 0 0 -1.2323 1.9147 0.2291 N 0 0 0 0 0 0 0.8093 -0.4185 0.2320 H 0 0 0 0 0 0 -1.1507 3.2279 0.1360 C 0 0 0 0 0 0 -0.0629 3.9703 0.0156 N 0 0 0 0 0 0 1.1046 3.3098 0.0090 C 0 0 0 0 0 0 2.1970 4.0830 -0.1352 N 0 0 0 0 0 0 -2.3296 3.8990 0.1603 N 0 0 0 0 0 0 7.0963 0.1470 -0.8502 H 0 0 0 0 0 0 8.7427 0.6354 -0.4677 H 0 0 0 0 0 0 7.5120 0.7085 0.7875 H 0 0 0 0 0 0 6.5945 4.5417 -1.3541 H 0 0 0 0 0 0 4.2149 5.3450 -1.2788 H 0 0 0 0 0 0 5.4302 0.9127 0.3499 H 0 0 0 0 0 0 1.9795 5.0306 -0.3946 H 0 0 0 0 0 0 -2.3274 4.8627 -0.1283 H 0 0 0 0 0 0 -3.1691 3.3543 0.0468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC01586123 > 7_R_10_9_6_8 > -144.059 > 9.30191e-05 > 1 > 7_R_10_9_6_8 > 7_R_10_9_6_8 > ZINC01586123-452 $$$$ ZINC01588969 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.6776 -7.0939 -0.0475 C 0 0 0 0 0 0 -3.6221 -5.5802 -0.0296 C 0 0 0 0 0 0 -4.7084 -4.8384 0.4767 C 0 0 0 0 0 0 -4.6592 -3.4310 0.4909 C 0 0 0 0 0 0 -3.5237 -2.7546 -0.0062 C 0 0 0 0 0 0 -2.4341 -3.5001 -0.5077 C 0 0 0 0 0 0 -2.4857 -4.9075 -0.5226 C 0 0 0 0 0 0 -3.4777 -1.2817 0.0253 C 0 0 0 0 0 0 -2.3495 -0.5825 0.2557 C 0 0 0 0 0 0 -2.3846 0.8765 0.2289 C 0 0 0 0 0 0 -3.5517 1.5184 -0.0407 C 0 0 0 0 0 0 -4.7720 0.7639 -0.3370 C 0 0 0 0 0 0 -5.8594 1.2554 -0.6202 O 0 0 0 0 0 0 -4.6458 -0.5786 -0.2940 N 0 0 0 0 0 0 -5.4672 -1.1203 -0.5164 H 0 0 0 0 0 0 -3.6845 2.9424 -0.1095 C 0 0 0 0 0 0 -3.7739 4.0939 -0.2125 N 0 0 0 0 0 0 -1.1805 1.6402 0.5384 C 0 0 0 0 0 0 -1.1593 2.7114 1.1382 O 0 0 0 0 0 0 -0.0516 1.0576 0.1062 N 0 0 0 0 0 0 1.1882 1.6495 0.3428 N 0 0 0 0 0 0 -4.1152 -7.4435 -0.9829 H 0 0 0 0 0 0 -2.6793 -7.5224 0.0461 H 0 0 0 0 0 0 -4.2829 -7.4717 0.7771 H 0 0 0 0 0 0 -5.5823 -5.3457 0.8601 H 0 0 0 0 0 0 -5.4945 -2.8808 0.8991 H 0 0 0 0 0 0 -1.5581 -3.0042 -0.8980 H 0 0 0 0 0 0 -1.6499 -5.4685 -0.9157 H 0 0 0 0 0 0 -1.4387 -1.1109 0.5024 H 0 0 0 0 0 0 -0.0800 0.1879 -0.4047 H 0 0 0 0 0 0 1.4069 2.2805 -0.4266 H 0 0 0 0 0 0 1.0972 2.2316 1.1772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01588969 > -11.328 > 6.75331e-05 > 1 > ZINC01588969-453 $$$$ ZINC01588969 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.6921 -7.1149 -0.0091 C 0 0 0 0 0 0 -3.6402 -5.6012 0.0004 C 0 0 0 0 0 0 -4.7814 -4.8554 0.3521 C 0 0 0 0 0 0 -4.7312 -3.4478 0.3557 C 0 0 0 0 0 0 -3.5476 -2.7543 0.0093 C 0 0 0 0 0 0 -2.4121 -3.5203 -0.3458 C 0 0 0 0 0 0 -2.4545 -4.9286 -0.3520 C 0 0 0 0 0 0 -3.4987 -1.2748 0.0287 C 0 0 0 0 0 0 -2.3181 -0.5632 0.3040 C 0 0 0 0 0 0 -2.3422 0.8488 0.3152 C 0 0 0 0 0 0 -3.5693 1.5094 0.0367 C 0 0 0 0 0 0 -4.7016 0.7070 -0.2269 C 0 0 0 0 0 0 -5.9204 1.2581 -0.5032 O 0 0 0 0 0 0 -4.6555 -0.6359 -0.2316 N 0 0 0 0 0 0 -5.9417 2.2000 -0.4384 H 0 0 0 0 0 0 -3.6762 2.9662 -0.0131 C 0 0 0 0 0 0 -3.7714 4.1173 -0.0603 N 0 0 0 0 0 0 -1.0757 1.5896 0.6476 C 0 0 0 0 0 0 -1.0532 2.5119 1.4600 O 0 0 0 0 0 0 0.0135 1.1723 -0.0119 N 0 0 0 0 0 0 1.2576 1.7664 0.2090 N 0 0 0 0 0 0 -4.0149 -7.4736 -0.9867 H 0 0 0 0 0 0 -2.7121 -7.5408 0.2077 H 0 0 0 0 0 0 -4.3921 -7.4846 0.7408 H 0 0 0 0 0 0 -5.7013 -5.3557 0.6190 H 0 0 0 0 0 0 -5.6158 -2.8893 0.6277 H 0 0 0 0 0 0 -1.4947 -3.0293 -0.6312 H 0 0 0 0 0 0 -1.5742 -5.4891 -0.6320 H 0 0 0 0 0 0 -1.4134 -1.0990 0.5513 H 0 0 0 0 0 0 -0.0577 0.4115 -0.6721 H 0 0 0 0 0 0 1.3809 2.5374 -0.4457 H 0 0 0 0 0 0 1.2476 2.1744 1.1453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01588969 > -30.6842 > 0.00010186 > 1 > ZINC01588969-454 $$$$ ZINC01589608 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.5270 0.0987 -0.4593 C 0 0 0 0 0 0 -1.2026 -0.6096 -0.2303 C 0 0 0 0 0 0 -1.1060 -1.9961 -0.4702 C 0 0 0 0 0 0 0.1147 -2.6816 -0.2705 C 0 0 0 0 0 0 1.2328 -1.9655 0.2005 C 0 0 0 0 0 0 1.1444 -0.5824 0.4416 C 0 0 0 0 0 0 -0.0682 0.0984 0.2250 C 0 0 0 0 0 0 -0.1325 1.4154 0.4594 N 0 0 0 0 0 0 0.2477 -4.0093 -0.4800 N 0 0 0 0 0 0 -0.5649 -4.8635 -1.2186 C 0 0 0 0 0 0 -0.7640 -6.1519 -0.8353 C 0 0 0 0 0 0 -1.6021 -7.0543 -1.6266 C 0 0 0 0 0 0 -1.8456 -8.2270 -1.3518 O 0 0 0 0 0 0 -2.1438 -6.4881 -2.7783 N 0 0 0 0 0 0 -2.7257 -7.0757 -3.3538 H 0 0 0 0 0 0 -1.9377 -5.1821 -3.1951 C 0 0 0 0 0 0 -2.4387 -4.7447 -4.2237 O 0 0 0 0 0 0 -1.1309 -4.3893 -2.3861 N 0 0 0 0 0 0 -0.9637 -3.4469 -2.7075 H 0 0 0 0 0 0 -2.4082 0.8923 -1.1974 H 0 0 0 0 0 0 -3.2918 -0.5874 -0.8234 H 0 0 0 0 0 0 -2.8850 0.5396 0.4713 H 0 0 0 0 0 0 -1.9871 -2.5315 -0.7901 H 0 0 0 0 0 0 2.1747 -2.4658 0.3691 H 0 0 0 0 0 0 2.0175 -0.0523 0.7922 H 0 0 0 0 0 0 0.6474 1.9253 0.8477 H 0 0 0 0 0 0 -1.0029 1.9193 0.3770 H 0 0 0 0 0 0 0.9677 -4.4486 0.0773 H 0 0 0 0 0 0 -0.3127 -6.5335 0.0690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC01589608 > -36.8824 > 0.000123983 > 1 > ZINC01589608-455 $$$$ ZINC01604656 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.3970 -0.3369 -1.7746 C 0 0 0 0 0 0 0.1082 0.0203 -1.3372 C 0 0 0 0 0 0 -0.0623 0.7791 -0.1617 C 0 0 0 0 0 0 1.0849 1.1921 0.5575 C 0 0 0 0 0 0 2.3815 0.8207 0.1416 C 0 0 0 0 0 0 2.5295 0.0618 -1.0409 C 0 0 0 0 0 0 3.4337 1.2491 0.8709 N 0 0 0 0 0 0 4.7326 0.7600 0.9412 C 0 0 0 0 0 0 5.2751 -0.4036 0.5580 C 0 0 0 0 0 0 6.6707 -0.3808 0.9237 C 0 0 0 0 0 0 7.5307 -1.2366 0.7410 O 0 0 0 0 0 0 6.8612 0.7948 1.5206 N 0 0 0 0 0 0 5.7613 1.5396 1.5852 C 0 0 0 0 0 0 5.6644 2.6515 2.0967 O 0 0 0 0 0 0 -1.3213 1.1219 0.1941 N 0 0 0 0 0 0 -1.8038 1.5494 1.4312 C 0 0 0 0 0 0 -2.7995 2.4160 1.6492 C 0 0 0 0 0 0 -3.0077 2.5177 3.0724 C 0 0 0 0 0 0 -3.8123 3.2101 3.6872 O 0 0 0 0 0 0 -2.1303 1.6784 3.6165 N 0 0 0 0 0 0 -1.3757 1.0426 2.7245 C 0 0 0 0 0 0 -0.5189 0.2061 2.9925 O 0 0 0 0 0 0 1.5185 -0.9138 -2.6796 H 0 0 0 0 0 0 -0.7477 -0.2993 -1.9140 H 0 0 0 0 0 0 0.9761 1.7953 1.4453 H 0 0 0 0 0 0 3.5051 -0.1997 -1.4192 H 0 0 0 0 0 0 3.2788 2.0595 1.4600 H 0 0 0 0 0 0 4.7767 -1.2358 0.0870 H 0 0 0 0 0 0 7.7470 1.0876 1.8917 H 0 0 0 0 0 0 -1.9932 1.0914 -0.5575 H 0 0 0 0 0 0 -3.3648 2.9531 0.9033 H 0 0 0 0 0 0 -2.0525 1.5272 4.6062 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 M END > ZINC01604656 > -18.7389 > 8.42579e-05 > 1 > ZINC01604656-456 $$$$ ZINC01605705 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.1946 -2.9763 -0.5128 C 0 0 0 0 0 0 1.7450 -2.5084 -0.4451 C 0 0 0 0 0 0 0.8498 -3.3479 -0.5230 O 0 0 0 0 0 0 1.4923 -1.0468 -0.2863 C 0 0 0 0 0 0 0.1607 -0.5822 -0.2030 C 0 0 0 0 0 0 -0.1147 0.7906 -0.0516 C 0 0 0 0 0 0 0.9383 1.7277 0.0260 C 0 0 0 0 0 0 2.2686 1.2692 -0.0683 C 0 0 0 0 0 0 2.5456 -0.1041 -0.2191 C 0 0 0 0 0 0 0.7155 3.0514 0.1499 N 0 0 0 0 0 0 -0.1778 3.8313 0.8524 C 0 0 0 0 0 0 -1.1492 3.2315 1.5294 N 0 0 0 0 0 0 -1.9139 4.1004 2.1582 C 0 0 0 0 0 0 -1.8277 5.4174 2.1751 N 0 0 0 0 0 0 -0.8094 5.8372 1.4487 C 0 0 0 0 0 0 0.0695 5.1290 0.7643 N 0 0 0 0 0 0 -0.6390 7.1873 1.4023 N 0 0 0 0 0 0 -2.9324 3.5676 2.8879 N 0 0 0 0 0 0 3.6971 -2.5319 -1.3712 H 0 0 0 0 0 0 3.7258 -2.6988 0.3970 H 0 0 0 0 0 0 3.2329 -4.0606 -0.6157 H 0 0 0 0 0 0 -0.6627 -1.2810 -0.2554 H 0 0 0 0 0 0 -1.1439 1.1143 0.0033 H 0 0 0 0 0 0 3.0925 1.9663 -0.0181 H 0 0 0 0 0 0 3.5780 -0.4134 -0.2812 H 0 0 0 0 0 0 1.4465 3.6284 -0.2298 H 0 0 0 0 0 0 0.2415 7.5285 1.0552 H 0 0 0 0 0 0 -1.1417 7.7343 2.0813 H 0 0 0 0 0 0 -3.6619 4.1945 3.1832 H 0 0 0 0 0 0 -3.1550 2.6002 2.7225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01605705 > -211.792 > 8.60843e-05 > 1 > ZINC01605705-457 $$$$ ZINC01606905 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.2067 7.6916 0.0550 C 0 0 0 0 0 0 -3.5422 7.5473 0.0624 N 0 0 0 0 0 0 -4.2254 8.2836 0.0710 H 0 0 0 0 0 0 -3.7772 6.1879 0.0557 C 0 0 0 0 0 0 -2.4854 5.5966 0.0442 C 0 0 0 0 0 0 -1.4921 6.5694 0.0439 N 0 0 0 0 0 0 -2.4608 4.1799 0.0355 C 0 0 0 0 0 0 -3.6577 3.5337 0.0390 N 0 0 0 0 0 0 -4.7988 4.2299 0.0502 C 0 0 0 0 0 0 -4.9735 5.5527 0.0593 N 0 0 0 0 0 0 -1.2282 3.5033 0.0236 N 0 0 0 0 0 0 -1.1537 2.2328 0.0178 C 0 0 0 0 0 0 0.0999 1.4222 0.0050 C 0 0 0 0 0 0 0.0409 0.0662 -0.0000 C 0 0 0 0 0 0 1.1955 -0.7169 -0.0119 N 0 0 0 0 0 0 1.1358 -1.7257 -0.0156 H 0 0 0 0 0 0 2.4436 -0.1891 -0.0191 C 0 0 0 0 0 0 3.8004 -1.1324 -0.0331 S 0 0 0 0 0 0 2.4791 1.1704 -0.0139 N 0 0 0 0 0 0 3.3940 1.5937 -0.0190 H 0 0 0 0 0 0 1.4428 2.0410 -0.0026 C 0 0 0 0 0 0 1.6973 3.2432 0.0003 O 0 0 0 0 0 0 -1.0786 -0.6805 0.0054 O 0 0 0 0 0 0 -1.7296 8.6626 0.0579 H 0 0 0 0 0 0 -5.7041 3.6401 0.0522 H 0 0 0 0 0 0 -2.0585 1.6193 0.0221 H 0 0 0 0 0 0 -0.8502 -1.5968 -0.0001 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 27 1 0 0 0 M END > ZINC01606905 > -30.7549 > 0.000119025 > 1 > ZINC01606905-458 $$$$ ZINC01606905 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.2090 7.6812 0.0530 C 0 0 0 0 0 0 -3.5382 7.5894 0.0616 N 0 0 0 0 0 0 -0.5286 6.4018 0.0350 H 0 0 0 0 0 0 -3.7383 6.2146 0.0559 C 0 0 0 0 0 0 -2.4947 5.5297 0.0439 C 0 0 0 0 0 0 -1.5313 6.5214 0.0425 N 0 0 0 0 0 0 -2.4966 4.1343 0.0368 C 0 0 0 0 0 0 -3.6925 3.5098 0.0417 N 0 0 0 0 0 0 -4.7998 4.2617 0.0531 C 0 0 0 0 0 0 -4.9141 5.5922 0.0607 N 0 0 0 0 0 0 -1.2650 3.4644 0.0250 N 0 0 0 0 0 0 -1.1855 2.1937 0.0179 C 0 0 0 0 0 0 0.0803 1.4031 0.0053 C 0 0 0 0 0 0 0.0464 0.0467 -0.0014 C 0 0 0 0 0 0 1.2159 -0.7139 -0.0133 N 0 0 0 0 0 0 1.1753 -1.7239 -0.0182 H 0 0 0 0 0 0 2.4537 -0.1620 -0.0188 C 0 0 0 0 0 0 3.8293 -1.0769 -0.0329 S 0 0 0 0 0 0 2.4639 1.1982 -0.0119 N 0 0 0 0 0 0 3.3723 1.6352 -0.0159 H 0 0 0 0 0 0 1.4108 2.0484 -0.0004 C 0 0 0 0 0 0 1.6374 3.2586 0.0042 O 0 0 0 0 0 0 -1.0597 -0.7193 0.0022 O 0 0 0 0 0 0 -1.7101 8.6412 0.0545 H 0 0 0 0 0 0 -5.7324 3.7165 0.0566 H 0 0 0 0 0 0 -2.0859 1.5734 0.0209 H 0 0 0 0 0 0 -0.8166 -1.6320 -0.0042 H 0 0 0 0 0 0 1 24 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 4 1 0 0 0 3 6 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 27 1 0 0 0 M END > ZINC01606905 > -56.8803 > 4.71154e-05 > 1 > ZINC01606905-459 $$$$ ZINC01610196 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.5275 1.1763 -0.0946 C 0 0 0 0 0 0 -0.2999 1.5171 1.1079 C 0 0 0 0 0 0 0.2006 1.7951 2.4223 C 0 0 0 0 0 0 -0.7921 2.0715 3.3049 C 0 0 0 0 0 0 -0.5761 2.3650 4.6008 N 0 0 0 0 0 0 -1.3575 2.5839 5.2001 H 0 0 0 0 0 0 0.6650 2.3910 5.1261 C 0 0 0 0 0 0 0.8078 2.6913 6.3099 O 0 0 0 0 0 0 1.7112 2.0788 4.2863 N 0 0 0 0 0 0 1.5938 1.8316 2.9441 C 0 0 0 0 0 0 2.5729 1.6633 2.2084 O 0 0 0 0 0 0 3.0318 2.0933 4.7955 N 0 0 0 0 0 0 3.5357 0.9441 5.2852 C 0 0 0 0 0 0 3.1361 0.4485 6.5447 C 0 0 0 0 0 0 3.6778 -0.7526 7.0413 C 0 0 0 0 0 0 4.6260 -1.4631 6.2802 C 0 0 0 0 0 0 5.0332 -0.9696 5.0273 C 0 0 0 0 0 0 4.4930 0.2327 4.5327 C 0 0 0 0 0 0 5.1573 -2.6272 6.7478 O 0 0 0 0 0 0 -2.3047 1.9779 2.4783 S 0 0 0 0 0 0 -1.6142 1.5783 0.9940 N 0 0 0 0 0 0 1.1291 0.2849 0.0830 H 0 0 0 0 0 0 1.2093 1.9891 -0.3443 H 0 0 0 0 0 0 -0.0910 0.9851 -0.9723 H 0 0 0 0 0 0 3.6500 2.4760 4.0929 H 0 0 0 0 0 0 2.4220 0.9902 7.1466 H 0 0 0 0 0 0 3.3593 -1.1131 8.0079 H 0 0 0 0 0 0 5.7608 -1.5146 4.4438 H 0 0 0 0 0 0 4.8118 0.5919 3.5647 H 0 0 0 0 0 0 4.8394 -2.8774 7.6015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 21 2 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 M END > ZINC01610196 > -17.54 > 4.71363e-05 > 1 > ZINC01610196-460 $$$$ ZINC01610566 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.8751 3.5771 3.0335 C 0 0 0 0 0 0 -1.0458 3.5402 1.7407 C 0 0 1 0 0 0 -1.2339 4.4378 1.1510 H 0 0 0 0 0 0 0.4686 3.4559 2.0228 C 0 0 0 0 0 0 1.0164 4.3234 2.7001 O 0 0 0 0 0 0 1.1064 2.3583 1.4630 N 0 0 0 0 0 0 0.2592 1.6401 0.8150 C 0 0 0 0 0 0 -1.4543 2.1101 0.7419 S 0 0 0 0 0 0 0.5213 0.4669 0.1265 N 0 0 0 0 0 0 1.6233 -0.2917 -0.0402 C 0 0 0 0 0 0 2.9186 0.2759 -0.0986 C 0 0 0 0 0 0 4.0495 -0.5441 -0.2849 C 0 0 0 0 0 0 3.8845 -1.9353 -0.4178 C 0 0 0 0 0 0 2.6018 -2.5109 -0.3711 C 0 0 0 0 0 0 1.4724 -1.6893 -0.1827 C 0 0 0 0 0 0 5.3046 -2.9957 -0.6731 S 0 0 0 0 0 0 6.5128 -2.1643 -0.7461 O 0 0 0 0 0 0 5.2219 -4.1528 0.2268 O 0 0 0 0 0 0 5.0472 -3.5847 -2.2454 N 0 0 0 0 0 0 -1.6415 4.4629 3.6252 H 0 0 0 0 0 0 -2.9423 3.5997 2.8131 H 0 0 0 0 0 0 -1.6802 2.7020 3.6546 H 0 0 0 0 0 0 -0.2973 -0.0021 -0.2284 H 0 0 0 0 0 0 3.0576 1.3432 0.0013 H 0 0 0 0 0 0 5.0386 -0.1113 -0.3229 H 0 0 0 0 0 0 2.4996 -3.5815 -0.4761 H 0 0 0 0 0 0 0.4955 -2.1489 -0.1401 H 0 0 0 0 0 0 5.2705 -2.8446 -2.9067 H 0 0 0 0 0 0 5.6621 -4.3834 -2.3842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01610566 > 2_S_8_4_1_3 > -26.0113 > 0.000105974 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC01610566-461 $$$$ ZINC01612354 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.8079 0.7338 2.0730 C 0 0 0 0 0 0 2.0556 0.5878 1.6175 N 0 0 0 0 0 0 2.2618 -0.0182 0.4316 C 0 0 0 0 0 0 1.1485 -0.4908 -0.3023 C 0 0 0 0 0 0 -0.1201 -0.2783 0.3044 C 0 0 0 0 0 0 -0.3362 0.3424 1.5023 N 0 0 0 0 0 0 -1.0440 -0.8351 -0.5756 N 0 0 0 0 0 0 -0.2822 -1.2723 -1.6436 C 0 0 0 0 0 0 1.0092 -1.1270 -1.5252 N 0 0 0 0 0 0 -2.5091 -0.8648 -0.5101 C 0 0 1 0 0 0 -2.8836 0.0011 -1.0606 H 0 0 0 0 0 0 -3.1173 -2.1350 -1.1261 C 0 0 0 0 0 0 -4.5413 -2.2609 -0.5512 C 0 0 2 0 0 0 -5.2438 -1.8557 -1.2823 H 0 0 0 0 0 0 -4.5553 -1.3716 0.7101 C 0 0 1 0 0 0 -4.9251 -1.8797 1.6024 H 0 0 0 0 0 0 -3.1165 -0.8650 0.9025 C 0 0 2 0 0 0 -2.5715 -1.5620 1.5427 H 0 0 0 0 0 0 -3.1145 0.4290 1.4860 O 0 0 0 0 0 0 -5.3264 -0.2148 0.4814 O 0 0 0 0 0 0 -4.9299 -3.7266 -0.2828 C 0 0 0 0 0 0 -6.6295 -3.8572 0.2367 Cl 0 0 0 0 0 0 3.5193 -0.1401 0.0004 N 0 0 0 0 0 0 0.7174 1.2334 3.0289 H 0 0 0 0 0 0 -0.7136 -1.7161 -2.5304 H 0 0 0 0 0 0 -3.1317 -2.1019 -2.2159 H 0 0 0 0 0 0 -2.5222 -3.0011 -0.8314 H 0 0 0 0 0 0 -2.1921 0.6535 1.6142 H 0 0 0 0 0 0 -4.8043 0.4637 0.9133 H 0 0 0 0 0 0 -4.8245 -4.3306 -1.1844 H 0 0 0 0 0 0 -4.3112 -4.1739 0.4956 H 0 0 0 0 0 0 3.6809 -0.5833 -0.8920 H 0 0 0 0 0 0 4.2744 0.2223 0.5594 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 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 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01612354 > 10_S_7_17_12_11 > 13_R_21_15_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > -0.504138 > 0.00018126 > 1 > 10_S_7_17_12_11 > 13_R_21_15_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > 10_S_7_17_12_11 > 13_R_21_15_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > ZINC01612354-462 $$$$ ZINC01630252 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.1903 4.9316 2.9444 C 0 0 0 0 0 0 3.9846 4.4286 2.5290 C 0 0 0 0 0 0 3.4028 5.3283 1.6432 N 0 0 0 0 0 0 4.2784 6.3906 1.5009 C 0 0 0 0 0 0 5.3772 6.1788 2.2889 C 0 0 0 0 0 0 6.4349 7.2048 2.2850 C 0 0 0 0 0 0 7.4606 7.1117 2.9570 O 0 0 0 0 0 0 6.2023 8.2598 1.4880 N 0 0 0 0 0 0 6.9133 8.9671 1.4745 H 0 0 0 0 0 0 5.0397 8.3762 0.7162 C 0 0 0 0 0 0 4.0810 7.4978 0.6882 N 0 0 0 0 0 0 4.9988 9.5306 -0.0298 N 0 0 0 0 0 0 2.1294 5.1591 0.9569 C 0 0 1 0 0 0 1.7843 6.1305 0.6002 H 0 0 0 0 0 0 2.2275 4.1514 -0.2156 C 0 0 0 0 0 0 1.1134 3.0946 -0.0052 C 0 0 2 0 0 0 0.3439 3.2138 -0.7696 H 0 0 0 0 0 0 0.5123 3.4769 1.3232 C 0 0 0 0 0 0 1.0540 4.5792 1.8374 C 0 0 0 0 0 0 1.6384 1.6504 -0.0186 C 0 0 0 0 0 0 0.5637 0.7505 0.1617 O 0 0 0 0 0 0 5.8706 4.4594 3.6379 H 0 0 0 0 0 0 3.4816 3.5070 2.7841 H 0 0 0 0 0 0 4.2072 9.7249 -0.6249 H 0 0 0 0 0 0 5.7012 10.2509 -0.0537 H 0 0 0 0 0 0 3.2118 3.6811 -0.2386 H 0 0 0 0 0 0 2.1073 4.6623 -1.1712 H 0 0 0 0 0 0 -0.2772 2.8943 1.7762 H 0 0 0 0 0 0 0.7761 5.0367 2.7754 H 0 0 0 0 0 0 2.3779 1.5003 0.7700 H 0 0 0 0 0 0 2.1287 1.4345 -0.9691 H 0 0 0 0 0 0 0.9001 -0.1334 0.1554 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01630252 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > -16.4804 > 8.00099e-05 > 1 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > ZINC01630252-463 $$$$ ZINC01630252 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.2191 4.9558 2.9568 C 0 0 0 0 0 0 4.0132 4.4339 2.5547 C 0 0 0 0 0 0 3.4158 5.3136 1.6575 N 0 0 0 0 0 0 4.2970 6.3690 1.5137 C 0 0 0 0 0 0 5.4009 6.1973 2.2857 C 0 0 0 0 0 0 6.4652 7.2447 2.2603 C 0 0 0 0 0 0 7.4675 7.1003 2.9567 O 0 0 0 0 0 0 6.2706 8.3611 1.4280 N 0 0 0 0 0 0 3.3534 7.5858 0.1577 H 0 0 0 0 0 0 5.1896 8.4465 0.7208 C 0 0 0 0 0 0 4.1818 7.4975 0.7196 N 0 0 0 0 0 0 4.9877 9.5302 -0.0948 N 0 0 0 0 0 0 2.1420 5.1238 0.9791 C 0 0 1 0 0 0 1.7794 6.0884 0.6231 H 0 0 0 0 0 0 2.2458 4.1121 -0.1901 C 0 0 0 0 0 0 1.0996 3.0859 -0.0052 C 0 0 2 0 0 0 0.3276 3.2562 -0.7576 H 0 0 0 0 0 0 0.5200 3.4467 1.3386 C 0 0 0 0 0 0 1.0764 4.5352 1.8659 C 0 0 0 0 0 0 1.5709 1.6243 -0.0716 C 0 0 0 0 0 0 0.4610 0.7654 0.0882 O 0 0 0 0 0 0 5.9101 4.5026 3.6530 H 0 0 0 0 0 0 3.5247 3.5095 2.8295 H 0 0 0 0 0 0 4.1935 9.7132 -0.6836 H 0 0 0 0 0 0 5.6883 10.2569 -0.1349 H 0 0 0 0 0 0 3.2136 3.6076 -0.1753 H 0 0 0 0 0 0 2.1730 4.6143 -1.1551 H 0 0 0 0 0 0 -0.2681 2.8609 1.7910 H 0 0 0 0 0 0 0.8114 4.9742 2.8171 H 0 0 0 0 0 0 2.3087 1.4172 0.7058 H 0 0 0 0 0 0 2.0447 1.4204 -1.0331 H 0 0 0 0 0 0 0.7571 -0.1324 0.0457 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01630252 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > -25.418 > 7.0612e-05 > 1 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > ZINC01630252-464 $$$$ ZINC01630252 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.2050 4.9136 2.8971 C 0 0 0 0 0 0 3.9987 4.4414 2.4452 C 0 0 0 0 0 0 3.4263 5.3498 1.5571 N 0 0 0 0 0 0 4.2848 6.4340 1.4114 C 0 0 0 0 0 0 5.4027 6.1780 2.2484 C 0 0 0 0 0 0 6.3868 7.1859 2.2335 C 0 0 0 0 0 0 7.5085 7.0666 2.9966 O 0 0 0 0 0 0 6.2142 8.2719 1.4597 N 0 0 0 0 0 0 7.4993 6.2583 3.4802 H 0 0 0 0 0 0 5.1172 8.3615 0.7259 C 0 0 0 0 0 0 4.0969 7.5287 0.6252 N 0 0 0 0 0 0 5.0207 9.4796 -0.0339 N 0 0 0 0 0 0 2.1534 5.1685 0.8717 C 0 0 1 0 0 0 1.8243 6.1285 0.4696 H 0 0 0 0 0 0 2.2364 4.1091 -0.2578 C 0 0 0 0 0 0 1.1146 3.0724 0.0035 C 0 0 2 0 0 0 0.3440 3.1647 -0.7636 H 0 0 0 0 0 0 0.5173 3.5225 1.3118 C 0 0 0 0 0 0 1.0665 4.6435 1.7740 C 0 0 0 0 0 0 1.6230 1.6224 0.0504 C 0 0 0 0 0 0 0.5442 0.7454 0.3031 O 0 0 0 0 0 0 5.8725 4.4304 3.5952 H 0 0 0 0 0 0 3.4848 3.5194 2.6848 H 0 0 0 0 0 0 4.1176 9.6999 -0.4183 H 0 0 0 0 0 0 5.6600 10.2281 0.1771 H 0 0 0 0 0 0 3.2155 3.6279 -0.2766 H 0 0 0 0 0 0 2.1070 4.5795 -1.2335 H 0 0 0 0 0 0 -0.2847 2.9737 1.7853 H 0 0 0 0 0 0 0.7779 5.1499 2.6840 H 0 0 0 0 0 0 2.3805 1.5008 0.8263 H 0 0 0 0 0 0 2.0855 1.3545 -0.9009 H 0 0 0 0 0 0 0.8574 -0.1466 0.2718 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01630252 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > -84.0778 > 4.86701e-05 > 1 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > 13_S_3_19_15_14 > 16_R_20_18_15_17 > ZINC01630252-465 $$$$ ZINC01636480 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.8269 0.7348 -3.4384 C 0 0 0 0 0 0 -4.5695 1.0213 -2.6431 C 0 0 0 0 0 0 -3.3681 0.3268 -2.9528 C 0 0 0 0 0 0 -2.1782 0.5668 -2.2256 C 0 0 0 0 0 0 -2.2397 1.5156 -1.1915 C 0 0 0 0 0 0 -3.4045 2.1855 -0.8912 C 0 0 0 0 0 0 -4.6015 1.9701 -1.5912 C 0 0 0 0 0 0 -3.1056 3.0180 0.1841 N 0 0 0 0 0 0 -3.7726 3.5953 0.6717 H 0 0 0 0 0 0 -1.8180 2.8701 0.5777 C 0 0 0 0 0 0 -1.1430 3.6266 1.8929 S 0 0 0 0 0 0 -1.2550 1.9856 -0.3064 N 0 0 0 0 0 0 -0.0020 1.3548 -0.2096 C 0 0 0 0 0 0 1.2510 1.8584 -0.4081 C 0 0 0 0 0 0 2.3780 0.9321 -0.1227 C 0 0 0 0 0 0 2.2428 -0.2562 0.1603 O 0 0 0 0 0 0 3.6194 1.4106 -0.1677 N 0 0 0 0 0 0 1.5623 3.2339 -0.8841 C 0 0 0 0 0 0 2.6415 3.8225 -0.8197 O 0 0 0 0 0 0 0.5636 3.8553 -1.5052 N 0 0 0 0 0 0 -6.3427 -0.1335 -3.0274 H 0 0 0 0 0 0 -6.5109 1.5837 -3.4130 H 0 0 0 0 0 0 -5.5872 0.5290 -4.4821 H 0 0 0 0 0 0 -3.3566 -0.3993 -3.7536 H 0 0 0 0 0 0 -1.2635 0.0407 -2.4584 H 0 0 0 0 0 0 -5.5067 2.5012 -1.3348 H 0 0 0 0 0 0 -0.1346 0.3236 0.0898 H 0 0 0 0 0 0 3.7398 2.4004 -0.3764 H 0 0 0 0 0 0 4.3939 0.8036 0.0406 H 0 0 0 0 0 0 -0.3315 3.3939 -1.5678 H 0 0 0 0 0 0 0.7134 4.7914 -1.8443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01636480 > 29.2935 > 0.000109566 > 1 > ZINC01636480-466 $$$$ ZINC01637253 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -5.0688 5.1669 0.0032 C 0 0 0 0 0 0 -3.8895 5.9203 0.1727 C 0 0 0 0 0 0 -2.6389 5.2744 0.2455 C 0 0 0 0 0 0 -2.5599 3.8719 0.1492 C 0 0 0 0 0 0 -3.7503 3.1222 -0.0215 C 0 0 0 0 0 0 -5.0025 3.7632 -0.0947 C 0 0 0 0 0 0 -3.6424 1.7145 -0.1157 N 0 0 0 0 0 0 -4.4791 1.1695 -0.2353 H 0 0 0 0 0 0 -2.4722 1.0542 -0.0519 C 0 0 0 0 0 0 -2.3986 -0.1717 -0.1275 O 0 0 0 0 0 0 -1.2463 1.9564 0.1276 C 0 0 0 0 0 0 -1.3106 3.2353 0.2219 N 0 0 0 0 0 0 0.0679 1.2798 0.2055 C 0 0 0 0 0 0 1.2418 1.8933 -0.0331 C 0 0 0 0 0 0 2.4669 1.2228 0.0394 N 0 0 0 0 0 0 3.6949 1.7388 -0.2127 C 0 0 0 0 0 0 4.0901 3.2796 -0.6769 S 0 0 0 0 0 0 4.6530 0.8169 -0.0425 N 0 0 0 0 0 0 -6.0246 5.6679 -0.0523 H 0 0 0 0 0 0 -3.9416 6.9970 0.2469 H 0 0 0 0 0 0 -1.7379 5.8570 0.3747 H 0 0 0 0 0 0 -5.9102 3.1926 -0.2250 H 0 0 0 0 0 0 0.0282 0.2306 0.4597 H 0 0 0 0 0 0 1.3019 2.9424 -0.2936 H 0 0 0 0 0 0 2.4038 0.2553 0.3085 H 0 0 0 0 0 0 4.4524 -0.1271 0.2379 H 0 0 0 0 0 0 5.6022 1.1194 -0.2112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC01637253 > -1.55852 > 0.000164769 > 1 > ZINC01637253-467 $$$$ ZINC01637253 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -5.0423 5.1534 0.0595 C 0 0 0 0 0 0 -3.8635 5.9101 0.1866 C 0 0 0 0 0 0 -2.6155 5.2589 0.2271 C 0 0 0 0 0 0 -2.5254 3.8551 0.1423 C 0 0 0 0 0 0 -3.7232 3.0855 0.0108 C 0 0 0 0 0 0 -4.9661 3.7500 -0.0278 C 0 0 0 0 0 0 -3.6757 1.7361 -0.0822 N 0 0 0 0 0 0 -1.6273 -0.4955 -0.6011 H 0 0 0 0 0 0 -2.4627 1.1490 -0.0406 C 0 0 0 0 0 0 -2.4212 -0.2056 -0.1834 O 0 0 0 0 0 0 -1.2707 1.9052 0.1141 C 0 0 0 0 0 0 -1.3126 3.2555 0.1877 N 0 0 0 0 0 0 0.0515 1.2521 0.1725 C 0 0 0 0 0 0 1.2301 1.8909 0.0589 C 0 0 0 0 0 0 2.4597 1.2334 0.1574 N 0 0 0 0 0 0 3.6691 1.7198 -0.2148 C 0 0 0 0 0 0 4.0133 3.1628 -0.9525 S 0 0 0 0 0 0 4.6530 0.8587 0.0811 N 0 0 0 0 0 0 -6.0043 5.6472 0.0276 H 0 0 0 0 0 0 -3.9144 6.9887 0.2529 H 0 0 0 0 0 0 -1.7079 5.8354 0.3244 H 0 0 0 0 0 0 -5.8670 3.1636 -0.1275 H 0 0 0 0 0 0 0.0535 0.1865 0.3411 H 0 0 0 0 0 0 1.2931 2.9604 -0.0973 H 0 0 0 0 0 0 2.4221 0.3180 0.5725 H 0 0 0 0 0 0 4.4861 -0.0197 0.5398 H 0 0 0 0 0 0 5.5897 1.1467 -0.1657 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 22 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC01637253 > 3.60912 > 0.000116994 > 1 > ZINC01637253-468 $$$$ ZINC01639338 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.1755 6.0806 -0.6214 C 0 0 0 0 0 0 -2.8793 5.3065 -0.4538 C 0 0 0 0 0 0 -2.9139 3.8973 -0.5135 C 0 0 0 0 0 0 -1.7349 3.1470 -0.3557 C 0 0 0 0 0 0 -0.5064 3.7981 -0.1266 C 0 0 0 0 0 0 -0.4688 5.2050 -0.0724 C 0 0 0 0 0 0 -1.6453 5.9714 -0.2386 C 0 0 0 0 0 0 -1.5826 7.4941 -0.1709 C 0 0 0 0 0 0 -0.2753 8.0268 -0.2671 O 0 0 0 0 0 0 0.6396 3.1012 0.0037 N 0 0 0 0 0 0 0.9532 2.0522 0.7892 C 0 0 0 0 0 0 2.2215 1.5034 0.6269 N 0 0 0 0 0 0 2.8785 1.8479 -0.0509 H 0 0 0 0 0 0 2.7163 0.4211 1.3545 C 0 0 0 0 0 0 3.8569 0.0333 1.1088 O 0 0 0 0 0 0 1.7658 -0.0794 2.3094 C 0 0 0 0 0 0 0.5322 0.5284 2.3989 C 0 0 0 0 0 0 0.0794 1.5875 1.6673 N 0 0 0 0 0 0 -0.1664 -0.1381 3.3744 N 0 0 0 0 0 0 -1.1057 0.0877 3.6622 H 0 0 0 0 0 0 0.6832 -1.1169 3.8249 C 0 0 0 0 0 0 1.8419 -1.1269 3.2264 N 0 0 0 0 0 0 -4.1664 6.6413 -1.5563 H 0 0 0 0 0 0 -5.0370 5.4124 -0.6420 H 0 0 0 0 0 0 -4.3196 6.7779 0.2041 H 0 0 0 0 0 0 -3.8465 3.3783 -0.6800 H 0 0 0 0 0 0 -1.7764 2.0684 -0.4031 H 0 0 0 0 0 0 0.4718 5.7052 0.1050 H 0 0 0 0 0 0 -2.1764 7.9205 -0.9798 H 0 0 0 0 0 0 -2.0299 7.8220 0.7684 H 0 0 0 0 0 0 -0.3279 8.9690 -0.2101 H 0 0 0 0 0 0 1.4129 3.5507 -0.4574 H 0 0 0 0 0 0 0.4252 -1.8211 4.6050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M END > ZINC01639338 > -19.9931 > 0.000103166 > 1 > ZINC01639338-469 $$$$ ZINC01640306 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.8731 1.1937 -2.1446 C 0 0 0 0 0 0 0.9552 1.6870 -1.0415 C 0 0 0 0 0 0 -0.1311 2.5295 -1.3589 C 0 0 0 0 0 0 -0.9881 2.9931 -0.3446 C 0 0 0 0 0 0 -0.7610 2.6154 0.9905 C 0 0 0 0 0 0 0.3218 1.7748 1.3132 C 0 0 0 0 0 0 1.1913 1.3021 0.2980 C 0 0 0 0 0 0 2.2697 0.4781 0.5335 O 0 0 0 0 0 0 2.5408 0.0768 1.8766 C 0 0 0 0 0 0 3.7766 -0.8236 1.8998 C 0 0 0 0 0 0 4.1343 -1.3152 2.9694 O 0 0 0 0 0 0 4.3601 -1.0134 0.7038 N 0 0 0 0 0 0 5.4650 -1.7043 0.2907 C 0 0 0 0 0 0 6.3387 -2.1787 1.1760 N 0 0 0 0 0 0 7.3479 -2.7998 0.6061 C 0 0 0 0 0 0 7.5723 -2.9981 -0.6784 N 0 0 0 0 0 0 6.6277 -2.4535 -1.4179 C 0 0 0 0 0 0 5.5484 -1.7987 -1.0342 N 0 0 0 0 0 0 6.7793 -2.5913 -2.7625 N 0 0 0 0 0 0 8.2771 -3.3094 1.4575 N 0 0 0 0 0 0 -2.3146 4.0224 -0.7375 Cl 0 0 0 0 0 0 1.8681 0.1040 -2.1811 H 0 0 0 0 0 0 1.5648 1.5668 -3.1215 H 0 0 0 0 0 0 2.8953 1.5262 -1.9621 H 0 0 0 0 0 0 -0.3148 2.8261 -2.3811 H 0 0 0 0 0 0 -1.4201 2.9725 1.7680 H 0 0 0 0 0 0 0.4598 1.5093 2.3500 H 0 0 0 0 0 0 2.7319 0.9451 2.5090 H 0 0 0 0 0 0 1.6979 -0.4781 2.2916 H 0 0 0 0 0 0 3.8605 -0.5610 -0.0452 H 0 0 0 0 0 0 5.9827 -2.3956 -3.3444 H 0 0 0 0 0 0 7.4700 -3.2509 -3.0809 H 0 0 0 0 0 0 8.9277 -3.9795 1.0842 H 0 0 0 0 0 0 8.0195 -3.3624 2.4296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01640306 > -214.639 > 6.97932e-05 > 1 > ZINC01640306-470 $$$$ ZINC01641947 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.6929 -0.8483 0.6790 C 0 0 0 0 0 0 -2.4058 -0.0656 0.5191 C 0 0 0 0 0 0 -2.4172 1.3419 0.6103 C 0 0 0 0 0 0 -1.2207 2.0700 0.4652 C 0 0 0 0 0 0 -0.0120 1.3852 0.2303 C 0 0 0 0 0 0 0.0122 -0.0199 0.1406 C 0 0 0 0 0 0 -1.1911 -0.7448 0.2861 C 0 0 0 0 0 0 1.3223 -0.6489 -0.1017 C 0 0 0 0 0 0 2.4614 0.0803 -0.2414 C 0 0 0 0 0 0 2.4044 1.5531 -0.1673 C 0 0 0 0 0 0 3.3683 2.2961 -0.3318 O 0 0 0 0 0 0 1.1984 2.0982 0.0767 N 0 0 0 0 0 0 1.1706 3.1033 0.1320 H 0 0 0 0 0 0 3.7364 -0.5695 -0.5083 C 0 0 0 0 0 0 3.9809 -1.2833 -1.6272 C 0 0 0 0 0 0 5.1928 -1.9294 -1.8358 N 0 0 0 0 0 0 5.3430 -2.4292 -2.6993 H 0 0 0 0 0 0 6.1770 -1.8690 -0.9280 C 0 0 0 0 0 0 7.2670 -2.4137 -1.0751 O 0 0 0 0 0 0 5.8760 -1.0819 0.3334 N 0 0 0 0 0 0 4.7562 -0.5168 0.4690 N 0 0 0 0 0 0 1.3139 -1.9943 -0.1435 O 0 0 0 0 0 0 -3.8379 -1.1240 1.7238 H 0 0 0 0 0 0 -4.5518 -0.2592 0.3563 H 0 0 0 0 0 0 -3.6695 -1.7613 0.0832 H 0 0 0 0 0 0 -3.3431 1.8685 0.7924 H 0 0 0 0 0 0 -1.2409 3.1477 0.5357 H 0 0 0 0 0 0 -1.1831 -1.8232 0.2214 H 0 0 0 0 0 0 3.2678 -1.4042 -2.4310 H 0 0 0 0 0 0 2.2103 -2.2893 -0.2073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 M END > ZINC01641947 > 28.0438 > 0.0001075 > 1 > ZINC01641947-471 $$$$ ZINC01641947 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.6790 -0.8404 0.6347 C 0 0 0 0 0 0 -2.3875 -0.0621 0.4937 C 0 0 0 0 0 0 -2.3901 1.3406 0.6124 C 0 0 0 0 0 0 -1.1856 2.0566 0.4840 C 0 0 0 0 0 0 0.0347 1.3977 0.2379 C 0 0 0 0 0 0 0.0311 -0.0177 0.1194 C 0 0 0 0 0 0 -1.1766 -0.7397 0.2498 C 0 0 0 0 0 0 1.2540 -0.6813 -0.1254 C 0 0 0 0 0 0 2.4319 0.0906 -0.2565 C 0 0 0 0 0 0 2.3291 1.4940 -0.1105 C 0 0 0 0 0 0 3.4342 2.2834 -0.2208 O 0 0 0 0 0 0 1.1657 2.1212 0.1264 N 0 0 0 0 0 0 4.2312 1.7775 -0.1793 H 0 0 0 0 0 0 3.7287 -0.5358 -0.5695 C 0 0 0 0 0 0 3.9110 -1.3849 -1.6021 C 0 0 0 0 0 0 5.1302 -2.0070 -1.8316 N 0 0 0 0 0 0 5.2296 -2.6142 -2.6320 H 0 0 0 0 0 0 6.1813 -1.7993 -1.0269 C 0 0 0 0 0 0 7.2792 -2.3198 -1.1978 O 0 0 0 0 0 0 5.9485 -0.8646 0.1453 N 0 0 0 0 0 0 4.8170 -0.3325 0.3085 N 0 0 0 0 0 0 1.2921 -2.0515 -0.2145 O 0 0 0 0 0 0 -3.8375 -1.1209 1.6763 H 0 0 0 0 0 0 -4.5316 -0.2456 0.3055 H 0 0 0 0 0 0 -3.6537 -1.7502 0.0341 H 0 0 0 0 0 0 -3.3116 1.8722 0.8032 H 0 0 0 0 0 0 -1.1828 3.1318 0.5754 H 0 0 0 0 0 0 -1.1700 -1.8165 0.1611 H 0 0 0 0 0 0 3.1415 -1.6398 -2.3189 H 0 0 0 0 0 0 2.1634 -2.4081 -0.1278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 22 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 M END > ZINC01641947 > -14.3539 > 5.91759e-05 > 1 > ZINC01641947-472 $$$$ ZINC01642030 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.0941 6.1807 0.3471 C 0 0 0 0 0 0 -4.3306 4.6816 0.2896 C 0 0 0 0 0 0 -5.5688 4.1223 0.3012 C 0 0 0 0 0 0 -5.6801 2.6603 0.2380 C 0 0 0 0 0 0 -6.7422 2.0401 0.2212 O 0 0 0 0 0 0 -4.5110 2.0000 0.1846 N 0 0 0 0 0 0 -4.5505 0.9970 0.1444 H 0 0 0 0 0 0 -3.2538 2.5882 0.1714 C 0 0 0 0 0 0 -3.1821 3.8873 0.2190 N 0 0 0 0 0 0 -2.2208 1.6441 0.1020 N 0 0 0 0 0 0 -0.9678 1.9696 0.0870 C 0 0 0 0 0 0 0.0738 1.0631 0.0182 N 0 0 0 0 0 0 -0.0002 0.0589 -0.0260 H 0 0 0 0 0 0 1.2497 1.7008 0.0217 C 0 0 0 0 0 0 2.5621 1.2040 -0.0326 C 0 0 0 0 0 0 3.6154 2.1483 -0.0109 C 0 0 0 0 0 0 3.3443 3.5394 0.0631 C 0 0 0 0 0 0 2.0139 4.0173 0.1170 C 0 0 0 0 0 0 0.9849 3.0621 0.0940 C 0 0 0 0 0 0 -0.3433 3.2088 0.1321 N 0 0 0 0 0 0 -0.7932 4.1127 0.1896 H 0 0 0 0 0 0 -6.8579 4.9307 0.3997 C 0 0 0 0 0 0 -7.5780 5.0461 -0.9495 C 0 0 0 0 0 0 -8.7085 5.8766 -0.7948 O 0 0 0 0 0 0 -4.3849 6.5746 1.3214 H 0 0 0 0 0 0 -3.0434 6.4245 0.1865 H 0 0 0 0 0 0 -4.6753 6.6926 -0.4207 H 0 0 0 0 0 0 2.7642 0.1448 -0.0886 H 0 0 0 0 0 0 4.6392 1.8053 -0.0511 H 0 0 0 0 0 0 4.1641 4.2431 0.0786 H 0 0 0 0 0 0 1.8030 5.0748 0.1736 H 0 0 0 0 0 0 -7.5165 4.4586 1.1307 H 0 0 0 0 0 0 -6.6557 5.9257 0.7940 H 0 0 0 0 0 0 -6.9181 5.4731 -1.7063 H 0 0 0 0 0 0 -7.8964 4.0646 -1.3052 H 0 0 0 0 0 0 -9.2116 5.8645 -1.5959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC01642030 > -8.92329 > 8.85439e-05 > 1 > ZINC01642030-473 $$$$ ZINC01644041 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.1123 0.3075 -0.7614 C 0 0 0 0 0 0 0.1549 1.6281 -0.5479 N 0 0 0 0 0 0 1.3052 2.1944 -0.1290 C 0 0 0 0 0 0 2.4414 1.3759 0.0736 C 0 0 0 0 0 0 2.2455 -0.0050 -0.1943 C 0 0 0 0 0 0 1.0907 -0.5914 -0.6186 N 0 0 0 0 0 0 3.4684 -0.5990 0.0621 N 0 0 0 0 0 0 4.2932 0.4300 0.4673 C 0 0 0 0 0 0 3.7457 1.6166 0.4862 N 0 0 0 0 0 0 3.8088 -2.0061 -0.0488 C 0 0 0 0 0 0 3.8256 -2.4772 -1.5136 C 0 0 0 0 0 0 4.3732 -3.8155 -1.6443 N 0 0 0 0 0 0 5.5615 -4.1761 -2.2454 C 0 0 0 0 0 0 5.8308 -5.4550 -2.2385 N 0 0 0 0 0 0 4.7332 -6.0117 -1.5942 C 0 0 0 0 0 0 3.8072 -5.0033 -1.2166 C 0 0 0 0 0 0 2.6242 -5.1929 -0.5671 N 0 0 0 0 0 0 2.4116 -6.4871 -0.3108 C 0 0 0 0 0 0 3.1909 -7.5347 -0.6048 N 0 0 0 0 0 0 4.3592 -7.3314 -1.2473 C 0 0 0 0 0 0 5.1143 -8.3963 -1.5277 N 0 0 0 0 0 0 1.3162 3.5137 0.0760 N 0 0 0 0 0 0 -0.8397 -0.0843 -1.0935 H 0 0 0 0 0 0 5.3253 0.2744 0.7503 H 0 0 0 0 0 0 4.7801 -2.1720 0.4188 H 0 0 0 0 0 0 3.0803 -2.5793 0.5274 H 0 0 0 0 0 0 2.8141 -2.4813 -1.9239 H 0 0 0 0 0 0 4.4119 -1.7943 -2.1295 H 0 0 0 0 0 0 6.2320 -3.4553 -2.6929 H 0 0 0 0 0 0 1.4876 -6.7181 0.2021 H 0 0 0 0 0 0 5.9866 -8.2512 -2.0140 H 0 0 0 0 0 0 4.7961 -9.3139 -1.2624 H 0 0 0 0 0 0 0.4764 4.0470 -0.0786 H 0 0 0 0 0 0 2.1722 3.9423 0.3955 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01644041 > -26.79 > 0.000134767 > 1 > ZINC01644041-474 $$$$ ZINC01646766 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.0370 0.0856 -1.7917 C 0 0 0 0 0 0 -1.4537 1.4875 -1.6803 C 0 0 0 0 0 0 -0.5643 1.8296 -2.4541 O 0 0 0 0 0 0 -1.9854 2.2679 -0.7234 N 0 0 0 0 0 0 -1.6619 3.6066 -0.3680 C 0 0 0 0 0 0 -0.4560 4.2506 -0.7342 C 0 0 0 0 0 0 -0.2041 5.5752 -0.3298 C 0 0 0 0 0 0 -1.1368 6.2755 0.4602 C 0 0 0 0 0 0 -2.3423 5.6341 0.8241 C 0 0 0 0 0 0 -2.5969 4.3101 0.4194 C 0 0 0 0 0 0 -0.8523 7.5481 0.8105 N 0 0 0 0 0 0 -1.4440 8.3368 1.7917 C 0 0 0 0 0 0 -1.6399 9.6682 1.6030 C 0 0 0 0 0 0 -2.2455 10.4973 2.6464 C 0 0 0 0 0 0 -2.4708 11.7021 2.5599 O 0 0 0 0 0 0 -2.5747 9.8156 3.8160 N 0 0 0 0 0 0 -2.9913 10.3503 4.5615 H 0 0 0 0 0 0 -2.3650 8.4627 4.0337 C 0 0 0 0 0 0 -2.6705 7.9218 5.0893 O 0 0 0 0 0 0 -1.7878 7.7453 2.9916 N 0 0 0 0 0 0 -1.6072 6.7685 3.1692 H 0 0 0 0 0 0 -1.9188 -0.4560 -0.8533 H 0 0 0 0 0 0 -3.0961 0.1297 -2.0453 H 0 0 0 0 0 0 -1.5249 -0.4764 -2.5735 H 0 0 0 0 0 0 -2.7513 1.8569 -0.2151 H 0 0 0 0 0 0 0.2977 3.7482 -1.3215 H 0 0 0 0 0 0 0.7247 6.0405 -0.6256 H 0 0 0 0 0 0 -3.0963 6.1522 1.3979 H 0 0 0 0 0 0 -3.5282 3.8474 0.7109 H 0 0 0 0 0 0 -0.2224 8.0218 0.1766 H 0 0 0 0 0 0 -1.3601 10.1397 0.6721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC01646766 > -31.963 > 8.39029e-05 > 1 > ZINC01646766-475 $$$$ ZINC01646930 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 -0.0234 1.0419 -0.0945 C 0 0 0 0 0 0 -1.2476 1.7273 -0.0859 C 0 0 0 0 0 0 -1.2583 3.1321 -0.0284 C 0 0 0 0 0 0 -0.0552 3.8797 0.0193 C 0 0 0 0 0 0 1.1894 3.1829 0.0105 C 0 0 0 0 0 0 1.1804 1.7667 -0.0455 C 0 0 0 0 0 0 2.4997 3.8612 0.0654 C 0 0 0 0 0 0 2.8667 5.0870 0.6964 C 0 0 0 0 0 0 4.2048 5.1907 0.4478 C 0 0 0 0 0 0 4.6442 4.1374 -0.2738 O 0 0 0 0 0 0 3.5545 3.2972 -0.5122 N 0 0 0 0 0 0 5.1459 6.1407 0.7899 N 0 0 0 0 0 0 1.9710 6.0206 1.4533 C 0 0 0 0 0 0 0.6987 6.3007 0.7119 C 0 0 0 0 0 0 -0.1610 5.3509 0.0839 C 0 0 0 0 0 0 -1.2002 5.9587 -0.4774 N 0 0 0 0 0 0 -1.0512 7.3254 -0.2317 O 0 0 0 0 0 0 0.0844 7.4971 0.4783 C 0 0 0 0 0 0 0.4055 8.7937 0.8257 N 0 0 0 0 0 0 -0.0049 -0.0378 -0.1396 H 0 0 0 0 0 0 -2.1782 1.1790 -0.1244 H 0 0 0 0 0 0 -2.2108 3.6433 -0.0208 H 0 0 0 0 0 0 2.1141 1.2220 -0.0511 H 0 0 0 0 0 0 6.0998 6.0395 0.4759 H 0 0 0 0 0 0 4.9483 6.9944 1.2854 H 0 0 0 0 0 0 1.7430 5.6009 2.4332 H 0 0 0 0 0 0 2.4944 6.9528 1.6657 H 0 0 0 0 0 0 1.2420 9.0685 1.3138 H 0 0 0 0 0 0 -0.1832 9.5558 0.5237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01646930 > -13.9488 > 0.000158057 > 1 > ZINC01646930-476 $$$$ ZINC01648710 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.5706 1.7022 1.3137 C 0 0 0 0 0 0 -1.5350 2.0004 0.3317 C 0 0 0 0 0 0 -1.1902 2.7959 -0.7809 C 0 0 0 0 0 0 0.1277 3.2854 -0.9051 C 0 0 0 0 0 0 1.0974 2.9883 0.0738 C 0 0 0 0 0 0 0.7411 2.1977 1.1870 C 0 0 0 0 0 0 2.3395 3.4948 -0.0516 N 0 0 0 0 0 0 3.5455 2.8957 -0.0036 C 0 0 0 0 0 0 4.6616 3.7210 -0.0980 N 0 0 0 0 0 0 4.5923 4.7201 -0.1805 H 0 0 0 0 0 0 5.9827 3.2741 -0.0707 C 0 0 0 0 0 0 6.8775 4.1121 -0.1620 O 0 0 0 0 0 0 6.0768 1.8464 0.0662 C 0 0 0 0 0 0 4.9151 1.1100 0.1533 C 0 0 0 0 0 0 3.6352 1.5820 0.1247 N 0 0 0 0 0 0 5.2897 -0.2048 0.2755 N 0 0 0 0 0 0 4.6485 -0.9784 0.3576 H 0 0 0 0 0 0 6.6617 -0.1949 0.2561 C 0 0 0 0 0 0 7.1794 0.9958 0.1344 N 0 0 0 0 0 0 -2.2301 3.1094 -1.8416 C 0 0 0 0 0 0 -2.0790 4.3981 -2.4025 O 0 0 0 0 0 0 -0.8348 1.0937 2.1661 H 0 0 0 0 0 0 -2.5395 1.6163 0.4367 H 0 0 0 0 0 0 0.3854 3.8901 -1.7626 H 0 0 0 0 0 0 1.4766 1.9656 1.9440 H 0 0 0 0 0 0 2.3332 4.4477 -0.3757 H 0 0 0 0 0 0 7.2681 -1.0878 0.3340 H 0 0 0 0 0 0 -2.1597 2.3625 -2.6335 H 0 0 0 0 0 0 -3.2300 3.0303 -1.4125 H 0 0 0 0 0 0 -2.7650 4.5338 -3.0388 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC01648710 > -20.2266 > 7.23548e-05 > 1 > ZINC01648710-477 $$$$ ZINC01649559 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.1982 -2.7681 0.2512 C 0 0 0 0 0 0 2.4765 -3.3554 0.2126 C 0 0 0 0 0 0 3.6265 -2.5420 0.2695 C 0 0 0 0 0 0 3.4887 -1.1413 0.3667 C 0 0 0 0 0 0 2.2118 -0.5430 0.3904 C 0 0 0 0 0 0 1.0651 -1.3695 0.3424 C 0 0 0 0 0 0 2.1380 0.8014 0.4960 N 0 0 0 0 0 0 1.0585 1.6402 0.2380 C 0 0 0 0 0 0 0.8400 2.7556 0.9827 C 0 0 0 0 0 0 -0.2836 3.6484 0.6937 C 0 0 0 0 0 0 -0.5631 4.6692 1.3179 O 0 0 0 0 0 0 -1.0695 3.2651 -0.3908 N 0 0 0 0 0 0 -1.8529 3.8535 -0.6258 H 0 0 0 0 0 0 -0.8518 2.1416 -1.1731 C 0 0 0 0 0 0 -1.5766 1.8619 -2.1200 O 0 0 0 0 0 0 0.2347 1.3440 -0.8304 N 0 0 0 0 0 0 0.4023 0.5411 -1.4187 H 0 0 0 0 0 0 5.0070 -3.1685 0.2402 C 0 0 0 0 0 0 5.6322 -3.3434 1.9310 S 0 0 0 0 0 0 7.1450 -4.0407 1.6094 C 0 0 0 0 0 0 8.1663 -4.5111 1.3379 N 0 0 0 0 0 0 0.3162 -3.3914 0.2215 H 0 0 0 0 0 0 2.5692 -4.4306 0.1502 H 0 0 0 0 0 0 4.3760 -0.5270 0.4169 H 0 0 0 0 0 0 0.0723 -0.9483 0.4001 H 0 0 0 0 0 0 2.9317 1.2252 0.9571 H 0 0 0 0 0 0 1.4888 3.0010 1.8109 H 0 0 0 0 0 0 4.9731 -4.1476 -0.2389 H 0 0 0 0 0 0 5.6902 -2.5471 -0.3399 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 M END > ZINC01649559 > -22.0124 > 6.64296e-05 > 1 > ZINC01649559-478 $$$$ ZINC01650295 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0654 -1.1681 -0.6829 C 0 0 0 0 0 0 -0.3292 -0.5676 -0.5714 C 0 0 0 0 0 0 -1.3020 -1.2421 -0.8970 O 0 0 0 0 0 0 -0.3890 0.7017 -0.1342 N 0 0 0 0 0 0 -1.5369 1.5099 0.0860 C 0 0 0 0 0 0 -1.3707 2.9098 0.0425 C 0 0 0 0 0 0 -2.4626 3.7685 0.2732 C 0 0 0 0 0 0 -3.7367 3.2401 0.5708 C 0 0 0 0 0 0 -3.9019 1.8385 0.6274 C 0 0 0 0 0 0 -2.8121 0.9798 0.3912 C 0 0 0 0 0 0 -4.7691 4.0855 0.7671 N 0 0 0 0 0 0 -5.8437 4.0734 1.6466 C 0 0 0 0 0 0 -6.6838 5.1719 1.5020 N 0 0 0 0 0 0 -6.5280 5.8798 0.8072 H 0 0 0 0 0 0 -7.7712 5.3267 2.2731 C 0 0 0 0 0 0 -8.5158 6.2942 2.1491 O 0 0 0 0 0 0 -7.9847 4.3592 3.1797 N 0 0 0 0 0 0 -8.7964 4.4527 3.7710 H 0 0 0 0 0 0 -7.2020 3.2724 3.3556 C 0 0 0 0 0 0 -7.4945 2.4458 4.2146 O 0 0 0 0 0 0 -6.0800 3.1529 2.5296 N 0 0 0 0 0 0 1.5724 -1.1441 0.2816 H 0 0 0 0 0 0 1.0044 -2.2076 -1.0073 H 0 0 0 0 0 0 1.6619 -0.6201 -1.4120 H 0 0 0 0 0 0 0.4995 1.1520 0.0113 H 0 0 0 0 0 0 -0.4039 3.3387 -0.1765 H 0 0 0 0 0 0 -2.3008 4.8356 0.2287 H 0 0 0 0 0 0 -4.8651 1.4057 0.8607 H 0 0 0 0 0 0 -2.9756 -0.0859 0.4596 H 0 0 0 0 0 0 -4.6113 4.9323 0.2527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC01650295 > -89.8533 > 7.70164e-05 > 1 > ZINC01650295-479 $$$$ ZINC01650303 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.5396 1.4268 0.1672 C 0 0 0 0 0 0 1.2092 1.9123 0.2070 O 0 0 0 0 0 0 0.2185 1.1553 -0.2986 C 0 0 0 0 0 0 0.4021 0.0475 -0.8055 O 0 0 0 0 0 0 -1.1243 1.7969 -0.1833 C 0 0 0 0 0 0 -1.2983 3.0737 0.4039 C 0 0 0 0 0 0 -2.5806 3.6502 0.4998 C 0 0 0 0 0 0 -3.7091 2.9593 0.0151 C 0 0 0 0 0 0 -3.5427 1.6894 -0.5748 C 0 0 0 0 0 0 -2.2611 1.1130 -0.6711 C 0 0 0 0 0 0 -4.9255 3.5322 0.0941 N 0 0 0 0 0 0 -6.0689 3.0823 0.6472 C 0 0 0 0 0 0 -7.1956 3.8870 0.5095 N 0 0 0 0 0 0 -7.1848 4.7585 0.0096 H 0 0 0 0 0 0 -8.4563 3.5793 1.0211 C 0 0 0 0 0 0 -9.3683 4.3803 0.8265 O 0 0 0 0 0 0 -8.4747 2.3228 1.7188 C 0 0 0 0 0 0 -7.3084 1.5935 1.8032 C 0 0 0 0 0 0 -6.0889 1.9258 1.2889 N 0 0 0 0 0 0 -7.6049 0.4554 2.5108 N 0 0 0 0 0 0 -6.9424 -0.2717 2.7318 H 0 0 0 0 0 0 -8.9385 0.5560 2.8180 C 0 0 0 0 0 0 -9.5024 1.6441 2.3721 N 0 0 0 0 0 0 2.8587 1.2515 -0.8611 H 0 0 0 0 0 0 3.2152 2.1558 0.6144 H 0 0 0 0 0 0 2.6290 0.4926 0.7232 H 0 0 0 0 0 0 -0.4525 3.6239 0.7901 H 0 0 0 0 0 0 -2.6883 4.6222 0.9586 H 0 0 0 0 0 0 -4.4008 1.1494 -0.9489 H 0 0 0 0 0 0 -2.1555 0.1359 -1.1217 H 0 0 0 0 0 0 -4.9251 4.4955 -0.1962 H 0 0 0 0 0 0 -9.4818 -0.1934 3.3786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 M END > ZINC01650303 > -17.622 > 4.00561e-05 > 1 > ZINC01650303-480 $$$$ ZINC01651771 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7608 -1.4615 -1.2028 C 0 0 0 0 0 0 3.7454 -0.5805 -0.9937 N 0 0 0 0 0 0 3.4790 0.5686 -0.3396 C 0 0 0 0 0 0 2.1598 0.8148 0.1079 C 0 0 0 0 0 0 1.2184 -0.2049 -0.1938 C 0 0 0 0 0 0 1.4746 -1.3747 -0.8483 N 0 0 0 0 0 0 0.0170 0.2474 0.3214 N 0 0 0 0 0 0 0.3130 1.4589 0.9146 C 0 0 0 0 0 0 1.5550 1.8515 0.8043 N 0 0 0 0 0 0 -1.2471 -0.4351 0.3058 C 0 0 2 0 0 0 -1.0799 -1.3637 0.8578 H 0 0 0 0 0 0 -1.9901 -0.7268 -1.0167 C 0 0 2 0 0 0 -1.9404 0.1613 -1.6504 H 0 0 0 0 0 0 -3.2991 -0.6878 -0.2014 C 0 0 1 0 0 0 -3.4429 -1.6663 0.2629 H 0 0 0 0 0 0 -2.5497 0.2339 0.7709 C 0 0 0 0 0 0 -2.8317 0.0507 2.0602 F 0 0 0 0 0 0 -2.6294 1.5229 0.4266 F 0 0 0 0 0 0 -4.5880 -0.2286 -0.8710 C 0 0 0 0 0 0 -5.6531 -0.2988 0.0549 O 0 0 0 0 0 0 -1.6542 -1.9713 -1.8269 C 0 0 0 0 0 0 -2.6396 -2.1359 -2.8263 O 0 0 0 0 0 0 4.4838 1.4244 -0.1391 N 0 0 0 0 0 0 3.0467 -2.3627 -1.7281 H 0 0 0 0 0 0 -0.4212 2.0543 1.4401 H 0 0 0 0 0 0 -4.4954 0.7909 -1.2469 H 0 0 0 0 0 0 -4.8205 -0.8631 -1.7273 H 0 0 0 0 0 0 -6.4530 -0.0500 -0.3838 H 0 0 0 0 0 0 -0.6807 -1.8720 -2.3073 H 0 0 0 0 0 0 -1.6151 -2.8593 -1.1945 H 0 0 0 0 0 0 -2.4096 -2.8876 -3.3530 H 0 0 0 0 0 0 4.2889 2.2836 0.3539 H 0 0 0 0 0 0 5.4055 1.1990 -0.4752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01651771 > 10_R_7_16_12_11 > 12_S_21_10_14_13 > 14_R_16_19_12_15 > -2.36218 > 0.000167113 > 1 > 10_R_7_16_12_11 > 12_S_21_10_14_13 > 14_R_16_19_12_15 > 10_R_7_16_12_11 > 12_S_21_10_14_13 > 14_R_16_19_12_15 > ZINC01651771-481 $$$$ ZINC01652224 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.7059 -0.7202 -1.0929 C 0 0 0 0 0 0 0.3635 -2.0132 -1.5338 C 0 0 0 0 0 0 -0.6886 -2.7122 -0.9152 C 0 0 0 0 0 0 -1.4012 -2.1158 0.1409 C 0 0 0 0 0 0 -1.0587 -0.8222 0.5809 C 0 0 0 0 0 0 0.0041 -0.1169 -0.0229 C 0 0 0 0 0 0 0.2767 1.1275 0.4251 N 0 0 0 0 0 0 1.3904 1.9312 0.2146 C 0 0 0 0 0 0 1.3005 3.2774 0.1478 C 0 0 0 0 0 0 2.5157 4.0824 -0.0127 C 0 0 0 0 0 0 2.5143 5.3083 -0.1272 O 0 0 0 0 0 0 3.6621 3.3741 -0.0402 N 0 0 0 0 0 0 4.5030 3.9120 -0.1455 H 0 0 0 0 0 0 3.7070 1.9827 0.0642 C 0 0 0 0 0 0 2.6283 1.2795 0.1841 N 0 0 0 0 0 0 4.9753 1.4509 0.0251 N 0 0 0 0 0 0 0.1044 3.9568 0.1920 N 0 0 0 0 0 0 -1.1521 -4.4582 -1.5100 Br 0 0 0 0 0 0 1.5075 -0.1954 -1.5900 H 0 0 0 0 0 0 0.9065 -2.4679 -2.3486 H 0 0 0 0 0 0 -2.2101 -2.6530 0.6131 H 0 0 0 0 0 0 -1.6137 -0.3807 1.3953 H 0 0 0 0 0 0 -0.4580 1.5864 0.9435 H 0 0 0 0 0 0 5.8362 1.9686 -0.0461 H 0 0 0 0 0 0 5.1185 0.4552 0.1118 H 0 0 0 0 0 0 -0.6397 3.5414 -0.3449 H 0 0 0 0 0 0 0.2321 4.9429 -0.0041 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC01652224 > -50.6204 > 9.01548e-05 > 1 > ZINC01652224-482 $$$$ ZINC01652231 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 4.2484 1.9324 -3.5450 C 0 0 0 0 0 0 4.8823 0.8212 -4.1301 C 0 0 0 0 0 0 5.1183 -0.3348 -3.3624 C 0 0 0 0 0 0 4.7237 -0.3897 -2.0109 C 0 0 0 0 0 0 4.0830 0.7271 -1.4177 C 0 0 0 0 0 0 3.8522 1.8843 -2.1951 C 0 0 0 0 0 0 3.6296 0.7195 0.0376 C 0 0 0 0 0 0 2.1822 0.6689 0.1390 N 0 0 0 0 0 0 1.3384 -0.4201 0.0599 C 0 0 0 0 0 0 0.1045 0.1233 0.2044 C 0 0 0 0 0 0 -1.0581 -0.8011 0.1542 C 0 0 0 0 0 0 -2.2335 -0.4575 0.2712 O 0 0 0 0 0 0 -0.6935 -2.0900 -0.0379 N 0 0 0 0 0 0 -1.4503 -2.7467 -0.0797 H 0 0 0 0 0 0 0.6471 -2.5185 -0.1732 C 0 0 0 0 0 0 1.6908 -1.7390 -0.1286 N 0 0 0 0 0 0 0.7638 -3.8735 -0.3607 N 0 0 0 0 0 0 0.2079 1.4996 0.3736 N 0 0 0 0 0 0 1.4702 1.8153 0.3317 N 0 0 0 0 0 0 5.0531 -1.8360 -1.1229 Cl 0 0 0 0 0 0 4.0626 2.8212 -4.1314 H 0 0 0 0 0 0 5.1868 0.8543 -5.1661 H 0 0 0 0 0 0 5.6060 -1.1877 -3.8108 H 0 0 0 0 0 0 3.3599 2.7409 -1.7569 H 0 0 0 0 0 0 3.9915 1.6213 0.5324 H 0 0 0 0 0 0 4.0407 -0.1195 0.5965 H 0 0 0 0 0 0 0.0123 -4.5411 -0.4135 H 0 0 0 0 0 0 1.6761 -4.2913 -0.4770 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 M END > ZINC01652231 > -11.1785 > 0.000162413 > 1 > ZINC01652231-483 $$$$ ZINC01654764 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.6101 -0.3560 -5.1522 C 0 0 0 0 0 0 2.7210 -0.9654 -4.5388 C 0 0 0 0 0 0 2.9173 -0.8391 -3.1500 C 0 0 0 0 0 0 2.0056 -0.1019 -2.3639 C 0 0 0 0 0 0 0.8936 0.5088 -2.9869 C 0 0 0 0 0 0 0.6967 0.3811 -4.3753 C 0 0 0 0 0 0 2.2339 0.0242 -0.8592 C 0 0 2 0 0 0 3.2183 -0.3907 -0.6369 H 0 0 0 0 0 0 1.2021 -0.8091 -0.0522 C 0 0 0 0 0 0 -0.0729 -0.0374 0.3249 C 0 0 0 0 0 0 -1.1298 -0.6334 0.5071 O 0 0 0 0 0 0 0.0253 1.2896 0.5006 N 0 0 0 0 0 0 1.1852 2.0195 0.2370 C 0 0 0 0 0 0 2.2570 1.4766 -0.3922 C 0 0 0 0 0 0 3.4539 2.3086 -0.5818 C 0 0 0 0 0 0 4.5112 1.9241 -1.0782 O 0 0 0 0 0 0 3.3347 3.5821 -0.1456 N 0 0 0 0 0 0 4.1463 4.1599 -0.2796 H 0 0 0 0 0 0 2.1873 4.0894 0.4668 C 0 0 0 0 0 0 1.1453 3.3498 0.6639 N 0 0 0 0 0 0 2.2773 5.4122 0.8320 N 0 0 0 0 0 0 1.4593 -0.4538 -6.2174 H 0 0 0 0 0 0 3.4246 -1.5295 -5.1335 H 0 0 0 0 0 0 3.7769 -1.3080 -2.6929 H 0 0 0 0 0 0 0.1822 1.0774 -2.4065 H 0 0 0 0 0 0 -0.1570 0.8485 -4.8442 H 0 0 0 0 0 0 1.6547 -1.1120 0.8921 H 0 0 0 0 0 0 0.9467 -1.7315 -0.5753 H 0 0 0 0 0 0 -0.7872 1.7901 0.8254 H 0 0 0 0 0 0 3.0699 6.0171 0.6844 H 0 0 0 0 0 0 1.5062 5.8839 1.2830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC01654764 > 7_S_14_4_9_8 > -14.3196 > 0.000110135 > 1 > 7_S_14_4_9_8 > 7_S_14_4_9_8 > ZINC01654764-484 $$$$ ZINC01666241 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -5.0489 2.8568 0.7126 C 0 0 0 0 0 0 -3.7066 2.6509 0.3083 O 0 0 0 0 0 0 -2.8291 3.6670 0.4049 C 0 0 0 0 0 0 -3.1315 4.7816 0.8319 O 0 0 0 0 0 0 -1.4588 3.2994 -0.0577 C 0 0 0 0 0 0 -1.1551 2.0010 -0.5342 C 0 0 0 0 0 0 0.1478 1.6823 -0.9618 C 0 0 0 0 0 0 1.1607 2.6582 -0.9189 C 0 0 0 0 0 0 0.8763 3.9569 -0.4511 C 0 0 0 0 0 0 -0.4338 4.2730 -0.0191 C 0 0 0 0 0 0 1.9729 4.8548 -0.4515 N 0 0 0 0 0 0 2.0445 6.1585 -0.1388 C 0 0 0 0 0 0 1.0955 6.8377 0.2442 O 0 0 0 0 0 0 3.4204 6.8073 -0.2567 C 0 0 0 0 0 0 4.4005 6.2078 -1.6707 S 0 0 0 0 0 0 5.8809 7.1804 -1.3755 C 0 0 0 0 0 0 6.0050 7.9338 -0.4192 O 0 0 0 0 0 0 6.8324 6.9690 -2.3346 N 0 0 0 0 0 0 2.4294 2.3537 -1.3303 O 0 0 0 0 0 0 -5.0990 3.1325 1.7669 H 0 0 0 0 0 0 -5.5148 3.6481 0.1239 H 0 0 0 0 0 0 -5.6247 1.9424 0.5714 H 0 0 0 0 0 0 -1.9165 1.2354 -0.5759 H 0 0 0 0 0 0 0.3559 0.6849 -1.3195 H 0 0 0 0 0 0 -0.6747 5.2595 0.3482 H 0 0 0 0 0 0 2.8266 4.4249 -0.7816 H 0 0 0 0 0 0 3.2959 7.8875 -0.3441 H 0 0 0 0 0 0 3.9658 6.6237 0.6694 H 0 0 0 0 0 0 6.6217 6.3318 -3.0851 H 0 0 0 0 0 0 7.6952 7.4817 -2.2458 H 0 0 0 0 0 0 2.5164 1.4617 -1.6299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01666241 > -66.8529 > 8.7631e-05 > 1 > ZINC01666241-485 $$$$ ZINC01674730 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.0410 1.4153 0.0023 C 0 0 0 0 0 0 1.1544 2.1644 -0.0625 C 0 0 0 0 0 0 2.3789 1.4742 -0.0656 C 0 0 0 0 0 0 2.4125 0.0757 -0.0118 C 0 0 0 0 0 0 1.2300 -0.6833 0.0693 C 0 0 0 0 0 0 -0.0043 0.0019 0.0704 C 0 0 0 0 0 0 -1.1474 -0.6910 0.1390 N 0 0 0 0 0 0 3.8474 -0.4301 -0.0267 C 0 0 1 0 0 0 4.6235 0.8786 -0.0310 C 0 0 0 0 0 0 3.7510 1.9725 -0.0764 C 0 0 0 0 0 0 4.2472 3.2875 -0.0905 C 0 0 0 0 0 0 5.6455 3.4806 -0.0485 C 0 0 0 0 0 0 6.5253 2.3734 0.0130 C 0 0 0 0 0 0 6.0186 1.0558 0.0276 C 0 0 0 0 0 0 7.8476 2.5758 0.0599 N 0 0 0 0 0 0 4.1582 -1.3147 -1.2325 C 0 0 0 0 0 0 4.0358 -1.0059 -2.4161 O 0 0 0 0 0 0 4.5862 -2.4818 -0.7687 N 0 0 0 0 0 0 4.6129 -2.5235 0.5616 C 0 0 0 0 0 0 4.9663 -3.4805 1.2384 O 0 0 0 0 0 0 4.1909 -1.3505 1.0365 N 0 0 0 0 0 0 -0.9860 1.9383 0.0078 H 0 0 0 0 0 0 1.1274 3.2430 -0.0999 H 0 0 0 0 0 0 1.2748 -1.7610 0.1247 H 0 0 0 0 0 0 -2.0359 -0.2324 -0.0024 H 0 0 0 0 0 0 -1.1516 -1.6953 0.0351 H 0 0 0 0 0 0 3.5752 4.1319 -0.1234 H 0 0 0 0 0 0 6.0346 4.4881 -0.0557 H 0 0 0 0 0 0 6.6765 0.2009 0.0777 H 0 0 0 0 0 0 8.2325 3.4968 -0.0928 H 0 0 0 0 0 0 8.4937 1.8077 -0.0489 H 0 0 0 0 0 0 4.8597 -3.2490 -1.3574 H 0 0 0 0 0 0 4.1169 -1.1234 2.0142 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 M END > ZINC01674730 > -10.0107 > 0.000139254 > 1 > 8_ANR_4_9_16_21 > 8_ANR_4_9_16_21 > ZINC01674730-486 $$$$ ZINC01681696 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.7508 -2.6383 -0.6866 C 0 0 0 0 0 0 -3.5093 -1.2135 -0.5145 N 0 0 0 0 0 0 -2.3379 -0.6754 -0.1474 C 0 0 0 0 0 0 -1.3427 -1.3671 0.0762 O 0 0 0 0 0 0 -2.3314 0.8432 -0.0526 C 0 0 0 0 0 0 -1.1361 1.6274 -0.0149 C 0 0 0 0 0 0 -1.1528 2.9683 0.0708 N 0 0 0 0 0 0 -2.3562 3.5840 0.1219 C 0 0 0 0 0 0 -3.5482 2.7952 0.0858 C 0 0 0 0 0 0 -3.5428 1.4435 0.0011 N 0 0 0 0 0 0 -4.7345 3.5496 0.1500 C 0 0 0 0 0 0 -4.7936 4.8720 0.2407 N 0 0 0 0 0 0 -3.6098 5.5036 0.2620 C 0 0 0 0 0 0 -2.4044 4.9203 0.2095 N 0 0 0 0 0 0 -3.6369 6.9887 0.3576 C 0 0 0 0 0 0 -2.4446 7.7378 0.5237 C 0 0 0 0 0 0 -2.4650 9.1439 0.6150 C 0 0 0 0 0 0 -3.6866 9.8359 0.5414 C 0 0 0 0 0 0 -4.8836 9.1170 0.3761 C 0 0 0 0 0 0 -4.8548 7.7110 0.2857 C 0 0 0 0 0 0 -5.9257 2.9382 0.1308 N 0 0 0 0 0 0 0.1036 1.1175 -0.0694 N 0 0 0 0 0 0 -3.0926 -3.0509 -1.4529 H 0 0 0 0 0 0 -3.5681 -3.1756 0.2453 H 0 0 0 0 0 0 -4.7828 -2.8161 -0.9888 H 0 0 0 0 0 0 -4.2595 -0.5529 -0.6634 H 0 0 0 0 0 0 -1.4941 7.2271 0.5827 H 0 0 0 0 0 0 -1.5406 9.6889 0.7411 H 0 0 0 0 0 0 -3.7051 10.9141 0.6107 H 0 0 0 0 0 0 -5.8260 9.6422 0.3179 H 0 0 0 0 0 0 -5.7868 7.1802 0.1572 H 0 0 0 0 0 0 -5.9396 1.9407 0.2773 H 0 0 0 0 0 0 -6.7428 3.4636 0.3971 H 0 0 0 0 0 0 0.2379 0.1129 0.0002 H 0 0 0 0 0 0 0.9099 1.7057 0.0784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01681696 > 18.6818 > 0.000186385 > 1 > ZINC01681696-487 $$$$ ZINC01682530 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.6836 -2.3441 -0.1285 C 0 0 0 0 0 0 0.9615 -0.8587 -0.0272 C 0 0 0 0 0 0 2.0526 -0.3922 0.7328 C 0 0 0 0 0 0 2.3102 0.9889 0.8284 C 0 0 0 0 0 0 1.4837 1.9204 0.1610 C 0 0 0 0 0 0 0.3860 1.4472 -0.5892 C 0 0 0 0 0 0 0.1269 0.0663 -0.6858 C 0 0 0 0 0 0 1.6843 3.2511 0.2444 N 0 0 0 0 0 0 2.7808 4.0709 0.2987 C 0 0 0 0 0 0 3.9871 3.5357 0.3941 N 0 0 0 0 0 0 5.0326 4.3825 0.4344 C 0 0 0 0 0 0 4.8558 5.7704 0.3784 C 0 0 0 0 0 0 3.5271 6.2214 0.2753 C 0 0 0 0 0 0 2.4912 5.3537 0.2345 N 0 0 0 0 0 0 3.2484 7.7021 0.2064 C 0 0 0 0 0 0 2.1136 8.1636 0.1117 O 0 0 0 0 0 0 4.3262 8.5072 0.2539 N 0 0 0 0 0 0 4.2563 9.5107 0.2152 H 0 0 0 0 0 0 5.6748 8.0355 0.3601 N 0 0 0 0 0 0 6.3602 8.7786 0.3822 H 0 0 0 0 0 0 6.0019 6.7337 0.4239 C 0 0 0 0 0 0 7.1631 6.3578 0.5139 O 0 0 0 0 0 0 0.0250 -2.6595 0.6810 H 0 0 0 0 0 0 0.2043 -2.5874 -1.0772 H 0 0 0 0 0 0 1.6084 -2.9180 -0.0630 H 0 0 0 0 0 0 2.6981 -1.0881 1.2481 H 0 0 0 0 0 0 3.1480 1.3251 1.4213 H 0 0 0 0 0 0 -0.2654 2.1382 -1.1039 H 0 0 0 0 0 0 -0.7155 -0.2777 -1.2678 H 0 0 0 0 0 0 0.8594 3.8018 0.0790 H 0 0 0 0 0 0 6.0137 3.9372 0.5133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC01682530 > -104.367 > 0.000135119 > 1 > ZINC01682530-488 $$$$ ZINC01692430 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.6360 4.0478 0.6204 C 0 0 0 0 0 0 -1.4021 3.4822 0.2374 C 0 0 0 0 0 0 -1.3627 2.1302 -0.1762 C 0 0 0 0 0 0 -2.5670 1.3964 -0.2157 C 0 0 0 0 0 0 -3.7435 1.9640 0.1344 N 0 3 0 0 0 0 -3.8018 3.2532 0.5641 C 0 0 0 0 0 0 -4.9714 1.1371 0.0843 C 0 0 0 0 0 0 -5.3123 0.7573 -1.3525 C 0 0 0 0 0 0 -5.4970 -0.5283 -1.7540 C 0 0 0 0 0 0 -5.8028 -0.8547 -3.0582 N 0 0 0 0 0 0 -5.9484 -1.8079 -3.3741 H 0 0 0 0 0 0 -5.9464 0.1217 -4.0345 C 0 0 0 0 0 0 -6.2199 -0.1667 -5.1891 O 0 0 0 0 0 0 -5.7613 1.4348 -3.6297 N 0 0 0 0 0 0 -5.8710 2.1433 -4.3422 H 0 0 0 0 0 0 -5.4491 1.8379 -2.3358 C 0 0 0 0 0 0 -5.2862 3.0269 -2.0780 O 0 0 0 0 0 0 -0.1032 1.4651 -0.6371 C 0 0 0 0 0 0 -0.1583 0.4736 -1.3501 O 0 0 0 0 0 0 1.0457 1.9428 -0.1806 N 0 0 0 0 0 0 -2.6894 5.0845 0.9332 H 0 0 0 0 0 0 -0.5071 4.0916 0.2478 H 0 0 0 0 0 0 -2.6080 0.3659 -0.5407 H 0 0 0 0 0 0 -4.7792 3.6354 0.8222 H 0 0 0 0 0 0 -4.7959 0.2568 0.7033 H 0 0 0 0 0 0 -5.7961 1.6986 0.5247 H 0 0 0 0 0 0 -5.4073 -1.3400 -1.0451 H 0 0 0 0 0 0 1.8920 1.4793 -0.4797 H 0 0 0 0 0 0 1.0878 2.7336 0.4399 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M CHG 1 5 1 M END > ZINC01692430 > -83.5424 > 0.000150772 > 1 > ZINC01692430-489 $$$$ ZINC01696554 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.0994 -2.6456 -0.2030 C 0 0 0 0 0 0 -1.2088 -1.9688 0.3350 C 0 0 0 0 0 0 -1.1554 -0.5736 0.5188 C 0 0 0 0 0 0 -0.0045 0.1618 0.1715 C 0 0 0 0 0 0 1.1246 -0.5269 -0.3771 C 0 0 0 0 0 0 1.0571 -1.9233 -0.5549 C 0 0 0 0 0 0 2.2494 0.1416 -0.7252 N 0 0 0 0 0 0 2.2558 1.4813 -0.5331 C 0 0 0 0 0 0 1.1453 2.1692 0.0090 C 0 0 0 0 0 0 0.0150 1.5024 0.3618 N 0 0 0 0 0 0 1.1908 3.6613 0.2043 C 0 0 0 0 0 0 2.1702 4.3331 -0.1165 O 0 0 0 0 0 0 0.0897 4.1913 0.7415 N 0 0 0 0 0 0 -0.1831 5.6108 0.9119 C 0 0 0 0 0 0 -1.4858 5.9661 0.1971 C 0 0 0 0 0 0 -2.3995 5.1421 0.1338 O 0 0 0 0 0 0 -1.5849 7.1941 -0.3278 N 0 0 0 0 0 0 -2.7541 7.5920 -0.9740 N 0 0 0 0 0 0 -0.1338 -3.7172 -0.3470 H 0 0 0 0 0 0 -2.1006 -2.5178 0.6061 H 0 0 0 0 0 0 -2.0057 -0.0512 0.9297 H 0 0 0 0 0 0 1.9114 -2.4369 -0.9688 H 0 0 0 0 0 0 3.1562 2.0094 -0.8151 H 0 0 0 0 0 0 -0.6806 3.5473 0.8769 H 0 0 0 0 0 0 -0.2919 5.8264 1.9747 H 0 0 0 0 0 0 0.6341 6.2295 0.5367 H 0 0 0 0 0 0 -0.8212 7.8522 -0.2618 H 0 0 0 0 0 0 -2.6668 7.3969 -1.9700 H 0 0 0 0 0 0 -3.5137 7.0054 -0.6248 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01696554 > 16.707 > 7.1497e-05 > 1 > ZINC01696554-490 $$$$ ZINC01698561 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.9532 2.9499 3.3425 C 0 0 0 0 0 0 1.8139 2.6470 2.5987 N 0 0 0 0 0 0 1.5700 3.1573 1.7604 H 0 0 0 0 0 0 1.0423 1.5808 3.0273 C 0 0 0 0 0 0 1.3591 0.8425 4.1288 C 0 0 0 0 0 0 2.5903 1.2170 4.8928 C 0 0 0 0 0 0 3.0933 0.4098 6.2587 S 0 0 0 0 0 0 3.3210 2.2938 4.4108 N 0 0 0 0 0 0 0.3996 -0.1574 4.3040 N 0 0 0 0 0 0 -0.4399 0.0446 3.2879 C 0 0 0 0 0 0 -0.1214 1.0704 2.4730 N 0 0 0 0 0 0 -0.8462 1.5387 1.3070 C 0 0 0 0 0 0 -0.0725 1.2772 0.0049 C 0 0 0 0 0 0 -0.8379 1.7487 -1.2458 C 0 0 0 0 0 0 0.0166 1.6718 -2.5119 C 0 0 0 0 0 0 1.1737 2.0883 -2.4997 O 0 0 0 0 0 0 -0.5497 1.1491 -3.6070 N 0 0 0 0 0 0 0.1686 1.0685 -4.7973 N 0 0 0 0 0 0 3.5341 3.7928 2.9633 H 0 0 0 0 0 0 -1.3137 -0.5727 3.1354 H 0 0 0 0 0 0 -1.0386 2.6049 1.4335 H 0 0 0 0 0 0 -1.8178 1.0435 1.2785 H 0 0 0 0 0 0 0.1456 0.2117 -0.0858 H 0 0 0 0 0 0 0.8963 1.7764 0.0546 H 0 0 0 0 0 0 -1.7501 1.1639 -1.3685 H 0 0 0 0 0 0 -1.1436 2.7884 -1.1253 H 0 0 0 0 0 0 -1.5063 0.8253 -3.6006 H 0 0 0 0 0 0 0.8899 1.7909 -4.7705 H 0 0 0 0 0 0 0.6533 0.1733 -4.8331 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01698561 > 18.7455 > 8.77084e-05 > 1 > ZINC01698561-491 $$$$ ZINC01705452 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.3781 5.1660 -1.0018 C 0 0 0 0 0 0 -1.3025 5.9493 -0.2138 C 0 0 0 0 0 0 -1.2219 7.2705 -0.8516 N 0 0 0 0 0 0 -0.0725 7.8608 -0.8432 C 0 0 0 0 0 0 1.1297 7.3252 -0.3834 N 0 0 0 0 0 0 1.1367 6.0662 -0.0950 C 0 0 0 0 0 0 0.0082 5.2361 -0.1925 N 0 0 0 0 0 0 0.0222 3.8845 -0.0927 C 0 0 0 0 0 0 -0.1068 3.2465 1.1609 C 0 0 0 0 0 0 -0.0947 1.8410 1.2480 C 0 0 0 0 0 0 0.0486 1.0642 0.0816 C 0 0 0 0 0 0 0.1846 1.6940 -1.1728 C 0 0 0 0 0 0 0.1739 3.1009 -1.2566 C 0 0 0 0 0 0 0.3352 0.8959 -2.3780 C 0 0 0 0 0 0 0.4546 0.2598 -3.3366 N 0 0 0 0 0 0 2.3084 5.4742 0.3194 N 0 0 0 0 0 0 -0.0154 9.1256 -1.3515 N 0 0 0 0 0 0 -1.8138 6.1756 1.2280 C 0 0 0 0 0 0 -2.6059 4.2026 -0.5447 H 0 0 0 0 0 0 -3.3149 5.7222 -1.0510 H 0 0 0 0 0 0 -2.0579 4.9815 -2.0278 H 0 0 0 0 0 0 -0.2039 3.8374 2.0603 H 0 0 0 0 0 0 -0.1932 1.3597 2.2103 H 0 0 0 0 0 0 0.0569 -0.0149 0.1516 H 0 0 0 0 0 0 0.2806 3.5884 -2.2160 H 0 0 0 0 0 0 2.3968 4.4950 0.5393 H 0 0 0 0 0 0 3.1685 5.9931 0.4005 H 0 0 0 0 0 0 0.8506 9.6341 -1.3939 H 0 0 0 0 0 0 -0.8164 9.5977 -1.7316 H 0 0 0 0 0 0 -1.0812 6.7107 1.8336 H 0 0 0 0 0 0 -2.7322 6.7637 1.2344 H 0 0 0 0 0 0 -2.0348 5.2358 1.7318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 25 1 0 0 0 14 15 3 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01705452 > -50.1652 > 0.000188337 > 1 > ZINC01705452-492 $$$$ ZINC01712517 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.7256 4.9808 0.8389 C 0 0 0 0 0 0 -2.5907 3.9644 -0.3165 C 0 0 0 0 0 0 -2.6328 4.7710 -1.6334 C 0 0 0 0 0 0 -1.2541 3.1984 -0.2917 C 0 0 0 0 0 0 -1.0667 2.1159 -1.1868 C 0 0 0 0 0 0 0.1423 1.3943 -1.2103 C 0 0 0 0 0 0 1.1773 1.7531 -0.3329 C 0 0 0 0 0 0 1.0077 2.8113 0.5745 C 0 0 0 0 0 0 -0.1963 3.5419 0.5885 C 0 0 0 0 0 0 2.0061 3.0939 1.4278 N 0 0 0 0 0 0 2.3823 1.1257 -0.3549 O 0 0 0 0 0 0 -3.7580 2.9681 -0.1860 C 0 0 0 0 0 0 -4.8594 2.9647 -1.0804 C 0 0 0 0 0 0 -5.9159 2.0467 -0.9173 C 0 0 0 0 0 0 -5.8772 1.1233 0.1394 C 0 0 0 0 0 0 -4.7878 1.0981 1.0240 C 0 0 0 0 0 0 -3.7411 2.0263 0.8721 C 0 0 0 0 0 0 -4.7638 0.1683 1.9930 N 0 0 0 0 0 0 -6.8969 0.2558 0.3696 O 0 0 0 0 0 0 -1.9707 5.7655 0.7834 H 0 0 0 0 0 0 -3.6974 5.4750 0.8086 H 0 0 0 0 0 0 -2.6429 4.5013 1.8147 H 0 0 0 0 0 0 -2.6142 4.1215 -2.5091 H 0 0 0 0 0 0 -3.5214 5.3991 -1.7003 H 0 0 0 0 0 0 -1.7706 5.4344 -1.7100 H 0 0 0 0 0 0 -1.8576 1.8346 -1.8673 H 0 0 0 0 0 0 0.2797 0.5800 -1.9062 H 0 0 0 0 0 0 -0.2977 4.3576 1.2861 H 0 0 0 0 0 0 2.3929 2.2804 1.8874 H 0 0 0 0 0 0 1.8124 3.8311 2.0899 H 0 0 0 0 0 0 2.9686 1.7167 0.0993 H 0 0 0 0 0 0 -4.9255 3.6632 -1.8996 H 0 0 0 0 0 0 -6.7594 2.0590 -1.5916 H 0 0 0 0 0 0 -2.9052 2.0136 1.5559 H 0 0 0 0 0 0 -3.9272 0.1728 2.5585 H 0 0 0 0 0 0 -4.9646 -0.7644 1.6579 H 0 0 0 0 0 0 -6.7530 -0.0473 1.2570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC01712517 > -42.8888 > 0.000116058 > 1 > ZINC01712517-493 $$$$ ZINC01714608 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9760 -0.0358 -0.0902 C 0 0 0 0 0 0 4.9248 1.3826 -0.0544 O 0 0 0 0 0 0 3.6837 1.9889 -0.0442 C 0 0 0 0 0 0 2.4570 1.2869 -0.0105 C 0 0 0 0 0 0 1.2236 1.9761 0.0093 C 0 0 0 0 0 0 1.1947 3.3960 -0.0046 C 0 0 0 0 0 0 2.4276 4.0911 -0.0369 C 0 0 0 0 0 0 3.6518 3.3975 -0.0578 C 0 0 0 0 0 0 4.8089 4.0724 -0.0892 N 0 0 0 0 0 0 -0.1168 4.0888 0.0140 C 0 0 0 0 0 0 -0.2582 5.4972 -0.0002 C 0 0 0 0 0 0 -1.5304 6.1005 0.0189 C 0 0 0 0 0 0 -2.6899 5.3055 0.0522 C 0 0 0 0 0 0 -2.5712 3.9031 0.0667 C 0 0 0 0 0 0 -1.2949 3.3018 0.0474 C 0 0 0 0 0 0 -1.2028 1.8886 0.0618 N 0 0 0 0 0 0 -2.0535 1.3512 0.0857 H 0 0 0 0 0 0 -0.0614 1.1891 0.0458 C 0 0 0 0 0 0 -0.0661 -0.0396 0.0615 O 0 0 0 0 0 0 -3.8990 5.8830 0.0703 N 0 0 0 0 0 0 4.5225 -0.4735 0.8001 H 0 0 0 0 0 0 4.4827 -0.4307 -0.9795 H 0 0 0 0 0 0 6.0169 -0.3575 -0.1212 H 0 0 0 0 0 0 2.4371 0.2079 0.0031 H 0 0 0 0 0 0 2.4523 5.1681 -0.0542 H 0 0 0 0 0 0 5.6329 3.5014 0.0489 H 0 0 0 0 0 0 4.8554 4.9979 0.3065 H 0 0 0 0 0 0 0.6023 6.1454 -0.0267 H 0 0 0 0 0 0 -1.6029 7.1784 0.0073 H 0 0 0 0 0 0 -3.4580 3.2874 0.0925 H 0 0 0 0 0 0 -4.7518 5.3422 0.0668 H 0 0 0 0 0 0 -4.0075 6.8868 0.0342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01714608 > 1.79056 > 0.000106135 > 1 > ZINC01714608-494 $$$$ ZINC01723245 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.4715 6.2895 0.8293 C 0 0 0 0 0 0 2.1891 5.6890 0.8040 O 0 0 0 0 0 0 1.3356 6.0226 -0.1799 C 0 0 0 0 0 0 1.6199 6.7719 -1.1150 O 0 0 0 0 0 0 0.0243 5.3288 -0.0379 C 0 0 0 0 0 0 0.0730 3.9257 0.1163 C 0 0 0 0 0 0 -1.1070 3.1603 0.1618 C 0 0 0 0 0 0 -2.3443 3.8063 -0.0036 C 0 0 0 0 0 0 -2.4362 5.2112 -0.1482 C 0 0 0 0 0 0 -1.2419 5.9911 -0.1108 C 0 0 0 0 0 0 -1.3659 7.5066 -0.1051 C 0 0 0 0 0 0 -0.4632 8.2556 0.2588 O 0 0 0 0 0 0 -2.5560 8.0220 -0.4316 N 0 0 0 0 0 0 -2.6064 9.0266 -0.4570 H 0 0 0 0 0 0 -3.7574 7.2891 -0.5326 C 0 0 0 0 0 0 -3.7427 5.8832 -0.3671 C 0 0 0 0 0 0 -4.9792 5.1955 -0.4466 C 0 0 0 0 0 0 -6.1828 5.8876 -0.6839 C 0 0 0 0 0 0 -6.1744 7.2836 -0.8490 C 0 0 0 0 0 0 -4.9594 7.9861 -0.7724 C 0 0 0 0 0 0 -1.0587 1.6689 0.3142 C 0 0 0 0 0 0 -1.8971 0.9329 -0.1913 O 0 0 0 0 0 0 -0.0968 1.1933 1.0941 N 0 0 0 0 0 0 4.0350 5.9290 1.6895 H 0 0 0 0 0 0 4.0327 6.0464 -0.0739 H 0 0 0 0 0 0 3.3890 7.3747 0.9056 H 0 0 0 0 0 0 1.0330 3.4308 0.1630 H 0 0 0 0 0 0 -3.2257 3.1849 -0.0156 H 0 0 0 0 0 0 -5.0353 4.1249 -0.3350 H 0 0 0 0 0 0 -7.1142 5.3426 -0.7430 H 0 0 0 0 0 0 -7.0979 7.8137 -1.0324 H 0 0 0 0 0 0 -4.9598 9.0594 -0.8953 H 0 0 0 0 0 0 -0.0593 0.1984 1.2415 H 0 0 0 0 0 0 0.5334 1.8288 1.5530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC01723245 > -23.1016 > 9.36185e-05 > 1 > ZINC01723245-495 $$$$ ZINC01729545 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -0.6682 3.8185 -0.3566 C 0 0 0 0 0 0 0.3849 3.3621 0.4595 C 0 0 0 0 0 0 0.7199 1.9939 0.4805 C 0 0 0 0 0 0 0.0007 1.0747 -0.3100 C 0 0 0 0 0 0 -1.0505 1.5367 -1.1324 C 0 0 0 0 0 0 -1.3844 2.9051 -1.1540 C 0 0 0 0 0 0 0.3354 -0.2267 -0.2786 N 0 0 0 0 0 0 -0.6709 -1.1740 -0.0884 N 0 0 0 0 0 0 -0.5350 -2.1356 0.8352 C 0 0 0 0 0 0 0.4731 -2.2166 1.5373 O 0 0 0 0 0 0 -1.6823 -3.1256 1.0153 C 0 0 0 0 0 0 -2.6537 -3.4286 -0.4969 S 0 0 0 0 0 0 -3.8396 -4.5836 0.2002 C 0 0 0 0 0 0 -3.8425 -4.9044 1.3810 O 0 0 0 0 0 0 -4.7217 -5.0427 -0.7385 N 0 0 0 0 0 0 -0.9238 4.8685 -0.3733 H 0 0 0 0 0 0 0.9371 4.0611 1.0706 H 0 0 0 0 0 0 1.5283 1.6578 1.1137 H 0 0 0 0 0 0 -1.5986 0.8492 -1.7587 H 0 0 0 0 0 0 -2.1880 3.2542 -1.7859 H 0 0 0 0 0 0 1.1490 -0.4424 0.2909 H 0 0 0 0 0 0 -1.4849 -1.1032 -0.6824 H 0 0 0 0 0 0 -1.2735 -4.0721 1.3711 H 0 0 0 0 0 0 -2.3388 -2.7470 1.7991 H 0 0 0 0 0 0 -4.6236 -4.7209 -1.6874 H 0 0 0 0 0 0 -5.4193 -5.7007 -0.4289 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC01729545 > -42.371 > 0.000162333 > 1 > ZINC01729545-496 $$$$ ZINC01729765 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.0815 -4.3639 -0.0234 C 0 0 0 0 0 0 -1.3230 -5.0259 -0.0151 C 0 0 0 0 0 0 -2.5143 -4.2790 0.0008 C 0 0 0 0 0 0 -2.4531 -2.8719 0.0084 C 0 0 0 0 0 0 -1.2198 -2.1855 0.0003 C 0 0 0 0 0 0 -0.0260 -2.9552 -0.0158 C 0 0 0 0 0 0 -1.3327 -0.6872 0.0101 C 0 0 0 0 0 0 -2.4638 -0.0735 0.0247 N 0 0 0 0 0 0 -3.6778 -0.7658 0.0326 C 0 0 0 0 0 0 -4.7656 -0.1987 0.0465 O 0 0 0 0 0 0 -3.6416 -2.1136 0.0244 N 0 0 0 0 0 0 -4.5246 -2.6025 0.0302 H 0 0 0 0 0 0 -0.0685 0.0848 0.0022 C 0 0 0 0 0 0 -0.1003 1.3721 0.0100 N 0 0 0 0 0 0 1.0950 2.0253 0.0020 N 0 0 0 0 0 0 1.2398 3.3700 0.0084 C 0 0 0 0 0 0 2.7015 4.1305 -0.0015 S 0 0 0 0 0 0 0.0696 4.0273 0.0236 N 0 0 0 0 0 0 0.8330 -4.9403 -0.0357 H 0 0 0 0 0 0 -1.3622 -6.1060 -0.0210 H 0 0 0 0 0 0 -3.4663 -4.7900 0.0072 H 0 0 0 0 0 0 0.9539 -2.5076 -0.0228 H 0 0 0 0 0 0 0.8675 -0.4674 -0.0102 H 0 0 0 0 0 0 1.9343 1.4608 -0.0095 H 0 0 0 0 0 0 -0.7797 3.4796 0.0288 H 0 0 0 0 0 0 0.0710 5.0349 0.0295 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC01729765 > -30.0915 > 0.000137505 > 1 > ZINC01729765-497 $$$$ ZINC01729935 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.3587 5.1836 -1.0191 C 0 0 0 0 0 0 -1.2814 5.9536 -0.2204 C 0 0 0 0 0 0 -1.1919 7.2800 -0.8459 N 0 0 0 0 0 0 -0.0395 7.8640 -0.8294 C 0 0 0 0 0 0 1.1584 7.3182 -0.3703 N 0 0 0 0 0 0 1.1581 6.0568 -0.0930 C 0 0 0 0 0 0 0.0256 5.2333 -0.2012 N 0 0 0 0 0 0 0.0318 3.8809 -0.1122 C 0 0 0 0 0 0 -0.0934 3.2360 1.1369 C 0 0 0 0 0 0 -0.0888 1.8309 1.2120 C 0 0 0 0 0 0 0.0419 1.0638 0.0380 C 0 0 0 0 0 0 0.1737 1.6931 -1.2221 C 0 0 0 0 0 0 0.1704 3.1053 -1.2826 C 0 0 0 0 0 0 0.3112 0.8905 -2.4535 N 0 3 0 0 0 0 0.3378 -0.3316 -2.3467 O 0 0 0 0 0 0 0.3894 1.4808 -3.5260 O 0 5 0 0 0 0 2.3257 5.4560 0.3204 N 0 0 0 0 0 0 0.0259 9.1327 -1.3271 N 0 0 0 0 0 0 -1.7959 6.1692 1.2218 C 0 0 0 0 0 0 -2.5940 4.2177 -0.5715 H 0 0 0 0 0 0 -3.2921 5.7458 -1.0666 H 0 0 0 0 0 0 -2.0362 5.0066 -2.0458 H 0 0 0 0 0 0 -0.1817 3.8209 2.0413 H 0 0 0 0 0 0 -0.1839 1.3415 2.1707 H 0 0 0 0 0 0 0.0430 -0.0150 0.1060 H 0 0 0 0 0 0 0.2734 3.6053 -2.2355 H 0 0 0 0 0 0 2.4108 4.4756 0.5347 H 0 0 0 0 0 0 3.1875 5.9715 0.4068 H 0 0 0 0 0 0 0.8952 9.6357 -1.3656 H 0 0 0 0 0 0 -0.7708 9.6108 -1.7087 H 0 0 0 0 0 0 -1.0632 6.6968 1.8339 H 0 0 0 0 0 0 -2.7124 6.7601 1.2308 H 0 0 0 0 0 0 -2.0208 5.2256 1.7170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC01729935 > -48.6015 > 8.31761e-05 > 1 > ZINC01729935-498 $$$$ ZINC01734395 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.9445 -0.6000 1.8288 C 0 0 0 0 0 0 1.9942 0.0495 0.8381 C 0 0 0 0 0 0 1.1330 -0.6670 0.0703 C 0 0 0 0 0 0 0.2619 0.0271 -0.8923 C 0 0 0 0 0 0 -0.4681 -0.5270 -1.7128 O 0 0 0 0 0 0 0.3472 1.3716 -0.8608 N 0 0 0 0 0 0 -0.2525 1.8568 -1.5044 H 0 0 0 0 0 0 1.2274 2.0671 -0.0359 C 0 0 0 0 0 0 2.0274 1.4470 0.7661 N 0 0 0 0 0 0 1.1685 3.4346 -0.1663 N 0 0 0 0 0 0 1.1001 -2.0594 0.1425 N 0 0 0 0 0 0 0.0256 -2.7767 0.5012 C 0 0 0 0 0 0 -1.0448 -2.2870 0.8573 O 0 0 0 0 0 0 0.1960 -4.2668 0.4153 C 0 0 0 0 0 0 1.4209 -4.8870 0.7541 C 0 0 0 0 0 0 1.5517 -6.2889 0.6832 C 0 0 0 0 0 0 0.4628 -7.0983 0.2830 C 0 0 0 0 0 0 -0.7641 -6.4737 -0.0393 C 0 0 0 0 0 0 -0.8971 -5.0725 0.0318 C 0 0 0 0 0 0 0.6032 -8.5674 0.2092 N 0 3 0 0 0 0 -0.3713 -9.2271 -0.1378 O 0 0 0 0 0 0 1.6902 -9.0595 0.4963 O 0 5 0 0 0 0 3.6602 -1.2393 1.3124 H 0 0 0 0 0 0 3.5052 0.1522 2.3851 H 0 0 0 0 0 0 2.3907 -1.2035 2.5487 H 0 0 0 0 0 0 0.5383 3.9482 -0.7617 H 0 0 0 0 0 0 1.7582 4.0358 0.3911 H 0 0 0 0 0 0 1.9432 -2.5491 -0.0979 H 0 0 0 0 0 0 2.2650 -4.2996 1.0858 H 0 0 0 0 0 0 2.4944 -6.7480 0.9456 H 0 0 0 0 0 0 -1.6130 -7.0711 -0.3404 H 0 0 0 0 0 0 -1.8445 -4.6096 -0.2112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01734395 > -34.4617 > 5.66253e-05 > 1 > ZINC01734395-499 $$$$ ZINC01734396 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.9467 -0.6228 1.8095 C 0 0 0 0 0 0 1.9931 0.0400 0.8308 C 0 0 0 0 0 0 1.1239 -0.6659 0.0619 C 0 0 0 0 0 0 0.2501 0.0412 -0.8889 C 0 0 0 0 0 0 -0.4871 -0.5001 -1.7116 O 0 0 0 0 0 0 0.3412 1.3849 -0.8447 N 0 0 0 0 0 0 -0.2604 1.8782 -1.4803 H 0 0 0 0 0 0 1.2294 2.0688 -0.0189 C 0 0 0 0 0 0 2.0320 1.4380 0.7720 N 0 0 0 0 0 0 1.1752 3.4377 -0.1360 N 0 0 0 0 0 0 1.0867 -2.0587 0.1228 N 0 0 0 0 0 0 0.0121 -2.7784 0.4760 C 0 0 0 0 0 0 -1.0617 -2.2913 0.8268 O 0 0 0 0 0 0 0.1921 -4.2667 0.3927 C 0 0 0 0 0 0 1.4169 -4.8789 0.7503 C 0 0 0 0 0 0 1.5613 -6.2787 0.6783 C 0 0 0 0 0 0 0.4819 -7.0798 0.2583 C 0 0 0 0 0 0 -0.7445 -6.4791 -0.0850 C 0 0 0 0 0 0 -0.8889 -5.0798 -0.0112 C 0 0 0 0 0 0 0.6201 -8.4098 0.1903 N 0 0 0 0 0 0 3.6563 -1.2604 1.2824 H 0 0 0 0 0 0 3.5140 0.1215 2.3696 H 0 0 0 0 0 0 2.3946 -1.2312 2.5266 H 0 0 0 0 0 0 0.5431 3.9591 -0.7224 H 0 0 0 0 0 0 1.7709 4.0311 0.4235 H 0 0 0 0 0 0 1.9297 -2.5513 -0.1125 H 0 0 0 0 0 0 2.2510 -4.2867 1.0960 H 0 0 0 0 0 0 2.5041 -6.7291 0.9527 H 0 0 0 0 0 0 -1.5836 -7.0796 -0.4046 H 0 0 0 0 0 0 -1.8348 -4.6241 -0.2699 H 0 0 0 0 0 0 -0.1810 -9.0016 0.0245 H 0 0 0 0 0 0 1.4351 -8.8673 0.5714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01734396 > -49.5032 > 9.04432e-05 > 1 > ZINC01734396-500 $$$$ ZINC01740736 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.0843 -2.5831 1.5449 C 0 0 0 0 0 0 2.5748 -2.6056 0.0990 C 0 0 0 0 0 0 1.1773 -2.0194 -0.0211 C 0 0 0 0 0 0 0.0179 -2.8201 -0.1058 C 0 0 0 0 0 0 -1.1839 -2.1020 -0.2152 C 0 0 0 0 0 0 -1.2304 -0.7698 -0.2312 N 0 0 0 0 0 0 -0.0811 -0.1169 -0.1070 C 0 0 0 0 0 0 1.1190 -0.6739 -0.0239 N 0 0 0 0 0 0 -0.0573 1.2555 -0.1438 N 0 0 0 0 0 0 -1.0240 2.2121 0.1790 N 0 3 0 0 0 0 -2.1346 1.8497 0.5467 O 0 0 0 0 0 0 -0.6482 3.3747 0.0918 O 0 5 0 0 0 0 -2.3580 -2.7160 -0.3506 N 0 0 0 0 0 0 0.0654 -4.2931 -0.0799 C 0 0 0 0 0 0 0.1839 -4.9939 1.1398 C 0 0 0 0 0 0 0.2482 -6.4008 1.1537 C 0 0 0 0 0 0 0.1951 -7.1201 -0.0554 C 0 0 0 0 0 0 0.0739 -6.4297 -1.2760 C 0 0 0 0 0 0 0.0060 -5.0248 -1.2837 C 0 0 0 0 0 0 -0.1182 -4.3571 -2.4627 O 0 0 0 0 0 0 3.1149 -1.5635 1.9305 H 0 0 0 0 0 0 2.4364 -3.1680 2.1975 H 0 0 0 0 0 0 4.0900 -2.9974 1.6106 H 0 0 0 0 0 0 2.6001 -3.6226 -0.2923 H 0 0 0 0 0 0 3.2492 -2.0291 -0.5352 H 0 0 0 0 0 0 0.8663 1.6402 -0.1909 H 0 0 0 0 0 0 -2.4320 -3.7073 -0.1788 H 0 0 0 0 0 0 -3.1979 -2.1643 -0.2675 H 0 0 0 0 0 0 0.2265 -4.4528 2.0741 H 0 0 0 0 0 0 0.3392 -6.9285 2.0924 H 0 0 0 0 0 0 0.2452 -8.1992 -0.0488 H 0 0 0 0 0 0 0.0298 -6.9764 -2.2068 H 0 0 0 0 0 0 -0.3080 -3.4433 -2.3102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC01740736 > -142.568 > 0.000100712 > 1 > ZINC01740736-501 $$$$ ZINC01742092 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.2776 3.4794 -4.2046 C 0 0 0 0 0 0 1.7774 4.7135 -3.7469 C 0 0 0 0 0 0 1.4404 4.8776 -2.3893 C 0 0 0 0 0 0 1.6002 3.8073 -1.4826 C 0 0 0 0 0 0 2.1041 2.5734 -1.9460 C 0 0 0 0 0 0 2.4405 2.4095 -3.3037 C 0 0 0 0 0 0 1.2374 3.9874 -0.0164 C 0 0 0 0 0 0 -0.2071 4.0901 0.1701 N 0 0 0 0 0 0 -1.2041 3.1132 0.2174 C 0 0 0 0 0 0 -2.3482 3.8646 0.3600 C 0 0 0 0 0 0 -2.0049 5.2190 0.4152 N 0 0 0 0 0 0 -0.7255 5.3359 0.2948 N 0 0 0 0 0 0 -3.7666 3.4058 0.4468 C 0 0 0 0 0 0 -4.1547 2.2677 0.1993 O 0 0 0 0 0 0 -4.6018 4.3603 0.8282 N 0 0 0 0 0 0 -0.8964 1.6597 0.1535 C 0 0 0 0 0 0 0.2258 1.2129 0.3567 O 0 0 0 0 0 0 -1.8785 0.8304 -0.1628 N 0 0 0 0 0 0 2.5350 3.3526 -5.2461 H 0 0 0 0 0 0 1.6506 5.5344 -4.4377 H 0 0 0 0 0 0 1.0541 5.8270 -2.0471 H 0 0 0 0 0 0 2.2277 1.7449 -1.2625 H 0 0 0 0 0 0 2.8219 1.4610 -3.6529 H 0 0 0 0 0 0 1.7122 4.8992 0.3494 H 0 0 0 0 0 0 1.6413 3.1850 0.5992 H 0 0 0 0 0 0 -4.1903 5.2716 0.9794 H 0 0 0 0 0 0 -5.5852 4.1747 0.9167 H 0 0 0 0 0 0 -1.6790 -0.1532 -0.2238 H 0 0 0 0 0 0 -2.8304 1.1868 -0.2416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01742092 > -58.6766 > 7.22053e-05 > 1 > ZINC01742092-502 $$$$ ZINC01744645 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.9629 5.7649 0.0433 C 0 0 0 0 0 0 -7.5067 5.4727 -0.2900 C 0 0 0 0 0 0 -6.9271 6.1898 -1.1028 O 0 0 0 0 0 0 -6.9740 4.4128 0.3383 N 0 0 0 0 0 0 -5.6980 3.8357 0.2733 C 0 0 0 0 0 0 -4.5347 4.4031 -0.1458 C 0 0 0 0 0 0 -3.3340 3.6952 -0.1345 N 0 0 0 0 0 0 -3.2830 2.4616 0.2909 C 0 0 0 0 0 0 -4.4597 1.8657 0.7338 N 0 0 0 0 0 0 -4.3979 0.9192 1.0632 H 0 0 0 0 0 0 -5.6651 2.4595 0.7706 C 0 0 0 0 0 0 -6.6561 1.8671 1.2030 O 0 0 0 0 0 0 -2.1834 1.5965 0.3787 N 0 0 0 0 0 0 -0.9761 1.9654 0.0922 C 0 0 0 0 0 0 0.1309 1.1393 0.1556 N 0 0 0 0 0 0 0.1457 0.1676 0.4220 H 0 0 0 0 0 0 1.2347 1.8098 -0.1936 C 0 0 0 0 0 0 2.5730 1.3922 -0.2770 C 0 0 0 0 0 0 3.5290 2.3528 -0.6832 C 0 0 0 0 0 0 3.1394 3.6823 -0.9912 C 0 0 0 0 0 0 1.7851 4.0809 -0.9001 C 0 0 0 0 0 0 0.8541 3.1108 -0.4954 C 0 0 0 0 0 0 -0.4689 3.1895 -0.3208 N 0 0 0 0 0 0 -0.9959 4.0402 -0.4693 H 0 0 0 0 0 0 -4.3592 5.6935 -0.5924 N 0 0 0 0 0 0 -9.0814 5.9541 1.1102 H 0 0 0 0 0 0 -9.3081 6.6465 -0.4979 H 0 0 0 0 0 0 -9.5965 4.9240 -0.2387 H 0 0 0 0 0 0 -7.6053 3.8553 0.8973 H 0 0 0 0 0 0 2.8654 0.3799 -0.0415 H 0 0 0 0 0 0 4.5689 2.0701 -0.7595 H 0 0 0 0 0 0 3.8861 4.3999 -1.2991 H 0 0 0 0 0 0 1.4838 5.0913 -1.1330 H 0 0 0 0 0 0 -5.2271 6.1620 -0.8740 H 0 0 0 0 0 0 -3.5829 5.9041 -1.1986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC01744645 > -32.454 > 0.000103985 > 1 > ZINC01744645-503 $$$$ ZINC01745956 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.7270 0.6269 0.0188 C 0 0 0 0 0 0 -3.4948 1.5143 0.0308 C 0 0 0 0 0 0 -3.5601 2.8750 0.0451 C 0 0 0 0 0 0 -2.3049 3.6451 0.0461 C 0 0 0 0 0 0 -2.2319 4.8731 0.0579 O 0 0 0 0 0 0 -1.1760 2.9091 0.0366 N 0 0 0 0 0 0 -0.3183 3.4321 0.0374 H 0 0 0 0 0 0 -1.1666 1.5190 0.0296 C 0 0 0 0 0 0 -2.2650 0.8435 0.0279 N 0 0 0 0 0 0 0.0887 0.9575 0.0253 N 0 0 0 0 0 0 -4.8754 3.6491 0.0247 C 0 0 0 0 0 0 -5.3661 4.0146 1.4344 C 0 0 0 0 0 0 -6.7038 4.7604 1.4043 C 0 0 0 0 0 0 -7.1536 5.0899 2.7470 N 0 0 0 0 0 0 -8.3063 5.7065 3.0823 C 0 0 0 0 0 0 -8.5844 5.9741 4.4375 C 0 0 0 0 0 0 -9.7862 6.6162 4.7766 C 0 0 0 0 0 0 -10.6709 6.9697 3.7449 C 0 0 0 0 0 0 -10.4244 6.7236 2.4457 N 0 0 0 0 0 0 -9.2695 6.1079 2.1261 C 0 0 0 0 0 0 -4.4598 -0.4204 0.1639 H 0 0 0 0 0 0 -5.4149 0.9081 0.8164 H 0 0 0 0 0 0 -5.2471 0.7115 -0.9355 H 0 0 0 0 0 0 0.2077 -0.0454 0.0187 H 0 0 0 0 0 0 0.9642 1.4560 0.0241 H 0 0 0 0 0 0 -4.7518 4.5544 -0.5719 H 0 0 0 0 0 0 -5.6381 3.0671 -0.4914 H 0 0 0 0 0 0 -5.4668 3.1065 2.0304 H 0 0 0 0 0 0 -4.6138 4.6322 1.9279 H 0 0 0 0 0 0 -6.6035 5.6779 0.8214 H 0 0 0 0 0 0 -7.4580 4.1450 0.9104 H 0 0 0 0 0 0 -6.5095 4.8673 3.4934 H 0 0 0 0 0 0 -7.8871 5.6918 5.2126 H 0 0 0 0 0 0 -10.0270 6.8344 5.8057 H 0 0 0 0 0 0 -11.6040 7.4647 3.9703 H 0 0 0 0 0 0 -9.1164 5.9330 1.0713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC01745956 > -41.7639 > 5.13305e-05 > 1 > ZINC01745956-504 $$$$ ZINC01746137 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.1938 -8.3061 4.3300 C 0 0 0 0 0 0 -2.4317 -8.7867 4.8021 C 0 0 0 0 0 0 -3.4488 -9.1276 3.8911 C 0 0 0 0 0 0 -3.2256 -8.9935 2.5077 C 0 0 0 0 0 0 -1.9883 -8.5125 2.0338 C 0 0 0 0 0 0 -0.9660 -8.1518 2.9442 C 0 0 0 0 0 0 0.3646 -7.6523 2.4599 C 0 0 0 0 0 0 1.3964 -7.8819 3.0880 O 0 0 0 0 0 0 0.3227 -6.8904 1.3617 N 0 0 0 0 0 0 1.4142 -6.2407 0.7250 C 0 0 0 0 0 0 1.2428 -4.9365 0.2428 C 0 0 0 0 0 0 2.1868 -4.2873 -0.4328 N 0 0 0 0 0 0 3.3251 -4.9476 -0.6344 C 0 0 0 0 0 0 3.6141 -6.1819 -0.2307 N 0 0 0 0 0 0 2.6645 -6.8322 0.4428 C 0 0 0 0 0 0 2.9713 -8.0852 0.7739 N 0 0 0 0 0 0 0.1024 -4.2679 0.4377 N 0 0 0 0 0 0 -4.9640 -9.7150 4.4677 Cl 0 0 0 0 0 0 -0.4136 -8.0547 5.0355 H 0 0 0 0 0 0 -2.6004 -8.8986 5.8632 H 0 0 0 0 0 0 -4.0043 -9.2685 1.8112 H 0 0 0 0 0 0 -1.8299 -8.4390 0.9673 H 0 0 0 0 0 0 -0.5901 -6.6473 1.0109 H 0 0 0 0 0 0 4.0962 -4.4249 -1.1803 H 0 0 0 0 0 0 2.5339 -8.3660 1.6475 H 0 0 0 0 0 0 3.9563 -8.2869 0.7299 H 0 0 0 0 0 0 0.1666 -3.2916 0.1924 H 0 0 0 0 0 0 -0.3630 -4.4427 1.3128 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01746137 > -154.374 > 9.29321e-05 > 1 > ZINC01746137-505 $$$$ ZINC01746163 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.3177 4.9480 -3.9767 C 0 0 0 0 0 0 3.9810 4.8116 -3.2632 C 0 0 0 0 0 0 3.1937 3.6728 -3.5401 C 0 0 0 0 0 0 1.9354 3.5034 -2.9346 C 0 0 0 0 0 0 1.4455 4.4728 -2.0328 C 0 0 0 0 0 0 2.2261 5.6177 -1.7673 C 0 0 0 0 0 0 3.4974 5.7999 -2.3585 C 0 0 0 0 0 0 4.2678 7.0147 -2.0138 N 0 3 0 0 0 0 3.6402 8.0524 -1.8298 O 0 0 0 0 0 0 5.4856 6.9278 -1.8940 O 0 5 0 0 0 0 0.0978 4.3268 -1.3903 C 0 0 0 0 0 0 -0.5806 5.3124 -1.1090 O 0 0 0 0 0 0 -0.2570 3.0741 -1.0848 N 0 0 0 0 0 0 -1.4428 2.6542 -0.4241 C 0 0 0 0 0 0 -2.7466 3.1077 -0.7197 C 0 0 0 0 0 0 -3.8207 2.6072 -0.1081 N 0 0 0 0 0 0 -3.6077 1.6513 0.7923 C 0 0 0 0 0 0 -2.4318 1.1417 1.1532 N 0 0 0 0 0 0 -1.3617 1.6454 0.5447 C 0 0 0 0 0 0 -0.1861 1.1265 0.9108 N 0 0 0 0 0 0 -3.0090 4.0173 -1.6565 N 0 0 0 0 0 0 6.1402 4.7703 -3.2830 H 0 0 0 0 0 0 5.4102 4.2325 -4.7942 H 0 0 0 0 0 0 5.4326 5.9457 -4.4017 H 0 0 0 0 0 0 3.5479 2.9230 -4.2338 H 0 0 0 0 0 0 1.3456 2.6329 -3.1857 H 0 0 0 0 0 0 1.8470 6.3715 -1.0903 H 0 0 0 0 0 0 0.4355 2.3563 -1.2281 H 0 0 0 0 0 0 -4.4800 1.2479 1.2843 H 0 0 0 0 0 0 -0.2503 0.5358 1.7259 H 0 0 0 0 0 0 0.5875 1.7702 0.9302 H 0 0 0 0 0 0 -3.9326 4.4118 -1.5903 H 0 0 0 0 0 0 -2.2714 4.7131 -1.7284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01746163 > -140.68 > 0.00010907 > 1 > ZINC01746163-506 $$$$ ZINC01746661 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.2074 8.4510 -1.4251 C 0 0 0 0 0 0 2.3701 7.7077 -1.7068 C 0 0 0 0 0 0 2.3224 6.2998 -1.7149 C 0 0 0 0 0 0 1.1105 5.6313 -1.4422 C 0 0 0 0 0 0 -0.0518 6.3783 -1.1595 C 0 0 0 0 0 0 -0.0035 7.7859 -1.1511 C 0 0 0 0 0 0 1.0541 4.1162 -1.4443 C 0 0 0 0 0 0 1.1223 3.5375 -0.0235 C 0 0 0 0 0 0 1.1872 2.0163 -0.0256 C 0 0 0 0 0 0 2.3538 1.3247 0.0519 C 0 0 0 0 0 0 2.4016 -0.0692 0.0648 N 0 0 0 0 0 0 1.2940 -0.7338 0.0081 C 0 0 0 0 0 0 0.0626 -0.0854 -0.0672 N 0 0 0 0 0 0 -0.7940 -0.6078 -0.1118 H 0 0 0 0 0 0 -0.0738 1.2572 -0.0907 C 0 0 0 0 0 0 -1.1946 1.7597 -0.1678 O 0 0 0 0 0 0 1.2133 -2.1073 0.0150 N 0 0 0 0 0 0 3.6137 1.8827 0.1192 N 0 0 0 0 0 0 1.2440 9.5306 -1.4189 H 0 0 0 0 0 0 3.2989 8.2176 -1.9170 H 0 0 0 0 0 0 3.2185 5.7366 -1.9314 H 0 0 0 0 0 0 -0.9825 5.8716 -0.9460 H 0 0 0 0 0 0 -0.8959 8.3544 -0.9338 H 0 0 0 0 0 0 1.8755 3.7261 -2.0471 H 0 0 0 0 0 0 0.1349 3.7956 -1.9372 H 0 0 0 0 0 0 0.2599 3.8645 0.5591 H 0 0 0 0 0 0 1.9937 3.9368 0.4941 H 0 0 0 0 0 0 0.3684 -2.6539 -0.0281 H 0 0 0 0 0 0 2.0474 -2.6739 0.0660 H 0 0 0 0 0 0 4.4328 1.3025 0.2263 H 0 0 0 0 0 0 3.7577 2.8802 0.1791 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01746661 > -20.593 > 6.18691e-05 > 1 > ZINC01746661-507 $$$$ ZINC01748205 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.1871 1.6565 -0.1131 C 0 0 0 0 0 0 1.1829 3.0596 0.0078 C 0 0 0 0 0 0 -0.0407 3.7576 0.0842 C 0 0 0 0 0 0 -1.2576 3.0454 0.0335 C 0 0 0 0 0 0 -1.2523 1.6418 -0.0868 C 0 0 0 0 0 0 -0.0287 0.9477 -0.1597 C 0 0 0 0 0 0 -2.4089 0.9686 -0.1328 N 0 0 0 0 0 0 -0.0497 5.2685 0.2059 C 0 0 0 0 0 0 -0.0958 6.0084 -1.4506 S 0 0 0 0 0 0 -0.1028 7.7728 -1.0334 C 0 0 0 0 0 0 -0.1400 8.5337 -2.2289 N 0 0 0 0 0 0 -0.1577 8.0574 -3.1157 H 0 0 0 0 0 0 -0.1538 9.8822 -2.2575 C 0 0 0 0 0 0 -0.1858 10.5634 -3.2790 O 0 0 0 0 0 0 -0.1261 10.4574 -0.9214 C 0 0 0 0 0 0 -0.0907 9.7106 0.2124 C 0 0 0 0 0 0 -0.0783 8.3095 0.1610 N 0 0 0 0 0 0 -0.0704 10.5244 1.3420 N 0 0 0 0 0 0 -0.0956 11.7544 0.8127 C 0 0 0 0 0 0 -0.1293 11.7781 -0.5323 N 0 0 0 0 0 0 -0.1524 12.5784 -1.1464 H 0 0 0 0 0 0 2.1237 1.1218 -0.1719 H 0 0 0 0 0 0 2.1204 3.5964 0.0386 H 0 0 0 0 0 0 -2.1930 3.5835 0.0842 H 0 0 0 0 0 0 -0.0105 -0.1282 -0.2541 H 0 0 0 0 0 0 -2.4306 -0.0406 -0.1521 H 0 0 0 0 0 0 -3.2969 1.4338 -0.0144 H 0 0 0 0 0 0 -0.9169 5.5960 0.7810 H 0 0 0 0 0 0 0.8386 5.6106 0.7385 H 0 0 0 0 0 0 -0.0892 12.6500 1.4175 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 M END > ZINC01748205 > -30.3413 > 8.56892e-05 > 1 > ZINC01748205-508 $$$$ ZINC01748342 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.0131 3.9873 -7.2494 C 0 0 0 0 0 0 3.8508 4.5386 -7.8194 C 0 0 0 0 0 0 3.8297 5.8942 -8.2094 C 0 0 0 0 0 0 4.9838 6.6889 -8.0318 C 0 0 0 0 0 0 6.1591 6.1452 -7.4612 C 0 0 0 0 0 0 6.1595 4.7858 -7.0710 C 0 0 0 0 0 0 7.3614 6.9832 -7.2720 N 0 3 0 0 0 0 8.3707 6.4542 -6.8179 O 0 0 0 0 0 0 7.2893 8.1715 -7.5681 O 0 5 0 0 0 0 2.5683 6.4985 -8.8181 C 0 0 0 0 0 0 1.7281 7.2701 -7.7924 C 0 0 0 0 0 0 1.0253 8.2069 -8.1637 O 0 0 0 0 0 0 1.7893 6.8660 -6.5165 N 0 0 0 0 0 0 1.1820 7.4778 -5.3870 C 0 0 0 0 0 0 1.9253 7.6208 -4.2074 C 0 0 0 0 0 0 1.4090 8.1132 -3.0845 N 0 0 0 0 0 0 0.1268 8.4684 -3.1338 C 0 0 0 0 0 0 -0.6864 8.3834 -4.1833 N 0 0 0 0 0 0 -0.1666 7.8854 -5.3061 C 0 0 0 0 0 0 -1.0239 7.7603 -6.3171 N 0 0 0 0 0 0 3.2122 7.2652 -4.1503 N 0 0 0 0 0 0 5.0280 2.9484 -6.9505 H 0 0 0 0 0 0 2.9779 3.9141 -7.9549 H 0 0 0 0 0 0 4.9699 7.7267 -8.3362 H 0 0 0 0 0 0 7.0465 4.3497 -6.6332 H 0 0 0 0 0 0 2.8437 7.1724 -9.6304 H 0 0 0 0 0 0 1.9495 5.7168 -9.2597 H 0 0 0 0 0 0 2.4657 6.1461 -6.3058 H 0 0 0 0 0 0 -0.2973 8.8708 -2.2260 H 0 0 0 0 0 0 -0.5516 7.8744 -7.2111 H 0 0 0 0 0 0 -1.8495 8.3267 -6.2182 H 0 0 0 0 0 0 3.6813 7.5874 -3.3177 H 0 0 0 0 0 0 3.7370 7.3905 -4.9995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01748342 > -139.368 > 0.000140979 > 1 > ZINC01748342-509 $$$$ ZINC01748570 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.8555 -1.9008 3.0428 C 0 0 0 0 0 0 -3.5305 -0.6660 3.0386 C 0 0 0 0 0 0 -3.3450 0.2357 1.9730 C 0 0 0 0 0 0 -2.4827 -0.0873 0.9009 C 0 0 0 0 0 0 -1.8067 -1.3316 0.9152 C 0 0 0 0 0 0 -1.9939 -2.2329 1.9809 C 0 0 0 0 0 0 -2.2967 0.9146 -0.2400 C 0 0 1 0 0 0 -3.1390 1.6065 -0.2006 H 0 0 0 0 0 0 -1.0091 1.7300 -0.0244 C 0 0 0 0 0 0 -1.0660 2.8691 0.4397 O 0 0 0 0 0 0 0.1561 1.1569 -0.3626 N 0 0 0 0 0 0 1.3585 1.8470 -0.2127 N 0 0 0 0 0 0 -2.3628 0.0556 -1.8533 S 0 0 0 0 0 0 -2.6603 1.4320 -2.9769 C 0 0 0 0 0 0 -2.6645 1.0842 -4.4366 C 0 0 0 0 0 0 -2.4701 -0.0583 -4.8508 O 0 0 0 0 0 0 -2.8911 2.1178 -5.2756 N 0 0 0 0 0 0 -2.9003 1.9169 -6.2601 H 0 0 0 0 0 0 -3.1027 3.3990 -4.9089 C 0 0 0 0 0 0 -3.3011 4.2930 -5.7200 O 0 0 0 0 0 0 -3.0782 3.6181 -3.5728 N 0 0 0 0 0 0 -3.2239 4.5605 -3.2352 H 0 0 0 0 0 0 -2.8635 2.6561 -2.6028 N 0 0 0 0 0 0 -2.9987 -2.5926 3.8605 H 0 0 0 0 0 0 -4.1904 -0.4089 3.8549 H 0 0 0 0 0 0 -3.8658 1.1829 1.9882 H 0 0 0 0 0 0 -1.1423 -1.6107 0.1107 H 0 0 0 0 0 0 -1.4770 -3.1819 1.9839 H 0 0 0 0 0 0 0.1739 0.2225 -0.7464 H 0 0 0 0 0 0 1.1413 2.8448 -0.1961 H 0 0 0 0 0 0 1.7619 1.6189 0.6945 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC01748570 > 7_S_13_9_4_8 > 8.78465 > 7.70828e-05 > 1 > 7_S_13_9_4_8 > 7_S_13_9_4_8 > ZINC01748570-510 $$$$ ZINC01748573 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.6134 2.6956 -0.3359 C 0 0 0 0 0 0 -6.2513 1.5106 -1.0031 C 0 0 0 0 0 0 -4.9750 0.9503 -0.8029 C 0 0 0 0 0 0 -4.0479 1.5681 0.0665 C 0 0 0 0 0 0 -4.4223 2.7592 0.7346 C 0 0 0 0 0 0 -5.6986 3.3193 0.5327 C 0 0 0 0 0 0 -2.6708 0.9331 0.2684 C 0 0 2 0 0 0 -2.5033 0.2556 -0.5699 H 0 0 0 0 0 0 -2.6583 0.0946 1.5592 C 0 0 0 0 0 0 -2.7785 -1.1297 1.5054 O 0 0 0 0 0 0 -2.5088 0.7443 2.7237 N 0 0 0 0 0 0 -2.4681 0.0444 3.9290 N 0 0 0 0 0 0 -1.3681 2.2155 0.2108 S 0 0 0 0 0 0 0.1036 1.2148 -0.0686 C 0 0 0 0 0 0 1.4039 1.9637 -0.0624 C 0 0 0 0 0 0 1.4739 3.1775 0.1284 O 0 0 0 0 0 0 2.5046 1.2108 -0.2755 N 0 0 0 0 0 0 3.3913 1.6836 -0.2774 H 0 0 0 0 0 0 2.5198 -0.1224 -0.4822 C 0 0 0 0 0 0 3.5537 -0.7493 -0.6682 O 0 0 0 0 0 0 1.3012 -0.7127 -0.4678 N 0 0 0 0 0 0 1.2472 -1.7127 -0.6105 H 0 0 0 0 0 0 0.0954 -0.0658 -0.2674 N 0 0 0 0 0 0 -7.5928 3.1254 -0.4903 H 0 0 0 0 0 0 -6.9540 1.0296 -1.6683 H 0 0 0 0 0 0 -4.7148 0.0361 -1.3180 H 0 0 0 0 0 0 -3.7372 3.2581 1.4040 H 0 0 0 0 0 0 -5.9767 4.2299 1.0437 H 0 0 0 0 0 0 -2.4070 1.7494 2.7389 H 0 0 0 0 0 0 -3.4066 0.0062 4.3232 H 0 0 0 0 0 0 -2.1979 -0.9176 3.7179 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC01748573 > 7_R_13_9_4_8 > 8.78465 > 5.51856e-05 > 1 > 7_R_13_9_4_8 > 7_R_13_9_4_8 > ZINC01748573-511 $$$$ ZINC01749385 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.9905 8.0523 -7.2664 C 0 0 0 0 0 0 -1.7980 7.0541 -6.1389 C 0 0 0 0 0 0 -2.8908 6.2703 -5.7146 C 0 0 0 0 0 0 -2.7369 5.3363 -4.6727 C 0 0 0 0 0 0 -1.4858 5.1813 -4.0335 C 0 0 0 0 0 0 -0.3899 5.9538 -4.4728 C 0 0 0 0 0 0 -0.5378 6.8920 -5.5164 C 0 0 0 0 0 0 0.6637 7.7084 -5.9573 C 0 0 0 0 0 0 -1.2988 4.1854 -2.9269 C 0 0 0 0 0 0 -0.2258 3.6072 -2.7603 O 0 0 0 0 0 0 -2.3475 4.0434 -2.1093 N 0 0 0 0 0 0 -2.4243 3.2351 -0.9436 C 0 0 0 0 0 0 -3.0495 3.7470 0.2007 C 0 0 0 0 0 0 -3.2269 3.0301 1.3072 N 0 0 0 0 0 0 -2.7748 1.7783 1.2750 C 0 0 0 0 0 0 -2.1661 1.1746 0.2578 N 0 0 0 0 0 0 -1.9928 1.8945 -0.8515 C 0 0 0 0 0 0 -1.4344 1.2359 -1.8656 N 0 0 0 0 0 0 -3.5078 5.0015 0.2402 N 0 0 0 0 0 0 -1.3437 7.8052 -8.1085 H 0 0 0 0 0 0 -3.0198 8.0553 -7.6255 H 0 0 0 0 0 0 -1.7516 9.0609 -6.9288 H 0 0 0 0 0 0 -3.8542 6.3756 -6.1926 H 0 0 0 0 0 0 -3.5846 4.7329 -4.3818 H 0 0 0 0 0 0 0.5725 5.8199 -3.9980 H 0 0 0 0 0 0 0.8864 7.5222 -7.0080 H 0 0 0 0 0 0 0.4718 8.7732 -5.8252 H 0 0 0 0 0 0 1.5521 7.4544 -5.3784 H 0 0 0 0 0 0 -3.1220 4.6703 -2.2588 H 0 0 0 0 0 0 -2.9142 1.1920 2.1709 H 0 0 0 0 0 0 -0.9585 0.3933 -1.5902 H 0 0 0 0 0 0 -0.8760 1.8490 -2.4538 H 0 0 0 0 0 0 -2.9797 5.6792 -0.2847 H 0 0 0 0 0 0 -3.7710 5.3051 1.1651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01749385 > -158.551 > 4.9241e-05 > 1 > ZINC01749385-512 $$$$ ZINC01749415 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.6319 10.4298 -3.5169 C 0 0 0 0 0 0 -5.2863 10.1003 -3.8281 O 0 0 0 0 0 0 -4.8021 8.8799 -3.4115 C 0 0 0 0 0 0 -3.4735 8.5687 -3.7599 C 0 0 0 0 0 0 -2.8943 7.3435 -3.3767 C 0 0 0 0 0 0 -3.6338 6.4080 -2.6231 C 0 0 0 0 0 0 -4.9735 6.7076 -2.2843 C 0 0 0 0 0 0 -5.5521 7.9334 -2.6704 C 0 0 0 0 0 0 -3.0060 5.1023 -2.2313 C 0 0 0 0 0 0 -2.1607 4.5619 -2.9424 O 0 0 0 0 0 0 -3.3769 4.6296 -1.0366 N 0 0 0 0 0 0 -2.8960 3.4599 -0.3892 C 0 0 0 0 0 0 -2.6309 3.5027 0.9857 C 0 0 0 0 0 0 -2.2517 2.4338 1.6807 N 0 0 0 0 0 0 -2.1338 1.2985 0.9953 C 0 0 0 0 0 0 -2.3537 1.1244 -0.3052 N 0 0 0 0 0 0 -2.7376 2.1968 -0.9989 C 0 0 0 0 0 0 -3.0059 1.9670 -2.2830 N 0 0 0 0 0 0 -2.7493 4.6374 1.6814 N 0 0 0 0 0 0 -7.3296 9.7196 -3.9629 H 0 0 0 0 0 0 -6.7938 10.4686 -2.4389 H 0 0 0 0 0 0 -6.8631 11.4156 -3.9202 H 0 0 0 0 0 0 -2.8943 9.2782 -4.3330 H 0 0 0 0 0 0 -1.8755 7.1211 -3.6627 H 0 0 0 0 0 0 -5.5756 5.9954 -1.7386 H 0 0 0 0 0 0 -6.5774 8.1214 -2.3910 H 0 0 0 0 0 0 -3.9653 5.2259 -0.4768 H 0 0 0 0 0 0 -1.8243 0.4277 1.5536 H 0 0 0 0 0 0 -2.6199 1.1049 -2.6301 H 0 0 0 0 0 0 -2.7953 2.7736 -2.8649 H 0 0 0 0 0 0 -2.5026 5.4799 1.1887 H 0 0 0 0 0 0 -2.3670 4.5763 2.6126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01749415 > -152.941 > 3.53584e-05 > 1 > ZINC01749415-513 $$$$ ZINC01749433 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -13.9866 0.5450 8.1690 C 0 0 0 0 0 0 -12.7070 1.1527 8.1265 O 0 0 0 0 0 0 -12.7760 2.5673 8.0254 C 0 0 0 0 0 0 -11.4016 3.2116 7.9918 C 0 0 0 0 0 0 -10.2896 2.5618 8.5665 C 0 0 0 0 0 0 -9.0203 3.1731 8.5485 C 0 0 0 0 0 0 -8.8472 4.4430 7.9491 C 0 0 0 0 0 0 -9.9686 5.1006 7.3982 C 0 0 0 0 0 0 -11.2374 4.4883 7.4169 C 0 0 0 0 0 0 -7.5050 5.1142 7.9272 C 0 0 0 0 0 0 -7.4040 6.3393 7.9695 O 0 0 0 0 0 0 -6.4607 4.2919 7.7805 N 0 0 0 0 0 0 -5.0927 4.6543 7.6539 C 0 0 0 0 0 0 -4.2937 3.9821 6.7198 C 0 0 0 0 0 0 -2.9895 4.2096 6.5901 N 0 0 0 0 0 0 -2.4680 5.1225 7.4069 C 0 0 0 0 0 0 -3.1130 5.8279 8.3322 N 0 0 0 0 0 0 -4.4198 5.5952 8.4627 C 0 0 0 0 0 0 -5.0151 6.2769 9.4397 N 0 0 0 0 0 0 -4.8083 3.0623 5.8985 N 0 0 0 0 0 0 -14.5567 0.7596 7.2641 H 0 0 0 0 0 0 -13.8758 -0.5366 8.2469 H 0 0 0 0 0 0 -14.5582 0.8868 9.0329 H 0 0 0 0 0 0 -13.3202 2.8436 7.1206 H 0 0 0 0 0 0 -13.3247 2.9761 8.8753 H 0 0 0 0 0 0 -10.4127 1.5918 9.0273 H 0 0 0 0 0 0 -8.1888 2.6614 9.0117 H 0 0 0 0 0 0 -9.8538 6.0818 6.9581 H 0 0 0 0 0 0 -12.0856 5.0038 6.9901 H 0 0 0 0 0 0 -6.6713 3.3201 7.6169 H 0 0 0 0 0 0 -1.4101 5.3130 7.3049 H 0 0 0 0 0 0 -5.9851 6.4869 9.2194 H 0 0 0 0 0 0 -4.4891 7.0732 9.7587 H 0 0 0 0 0 0 -4.1787 2.7802 5.1629 H 0 0 0 0 0 0 -5.7559 3.2191 5.5971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01749433 > -150.566 > 0.000130057 > 1 > ZINC01749433-514 $$$$ ZINC01749489 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.8398 3.2031 -3.0095 C 0 0 0 0 0 0 0.2993 3.0683 -2.1924 C 0 0 0 0 0 0 0.3210 2.1029 -1.1670 C 0 0 0 0 0 0 -0.7963 1.2683 -0.9559 C 0 0 0 0 0 0 -1.9371 1.4076 -1.7740 C 0 0 0 0 0 0 -1.9580 2.3731 -2.7996 C 0 0 0 0 0 0 -0.7717 0.2322 0.1514 C 0 0 0 0 0 0 -1.1502 0.8316 1.5121 C 0 0 0 0 0 0 -1.1342 -0.2126 2.6352 C 0 0 0 0 0 0 -1.4761 0.3810 3.9182 N 0 0 0 0 0 0 -0.6105 0.8902 4.8718 C 0 0 0 0 0 0 -1.0362 1.3588 6.0647 C 0 0 0 0 0 0 -0.0623 1.8764 7.0309 C 0 0 0 0 0 0 -0.3690 2.3429 8.1286 O 0 0 0 0 0 0 1.2213 1.8223 6.6228 N 0 0 0 0 0 0 1.8996 2.1723 7.2745 H 0 0 0 0 0 0 1.6100 1.3297 5.3753 C 0 0 0 0 0 0 0.7439 0.8825 4.5250 N 0 0 0 0 0 0 2.9667 1.3690 5.1481 N 0 0 0 0 0 0 -2.3630 1.4178 6.4259 N 0 0 0 0 0 0 -0.8566 3.9442 -3.7954 H 0 0 0 0 0 0 1.1563 3.7066 -2.3506 H 0 0 0 0 0 0 1.1959 2.0073 -0.5401 H 0 0 0 0 0 0 -2.8003 0.7771 -1.6174 H 0 0 0 0 0 0 -2.8330 2.4777 -3.4245 H 0 0 0 0 0 0 -1.4519 -0.5820 -0.1018 H 0 0 0 0 0 0 0.2255 -0.2071 0.2022 H 0 0 0 0 0 0 -0.4548 1.6350 1.7601 H 0 0 0 0 0 0 -2.1387 1.2877 1.4485 H 0 0 0 0 0 0 -1.8519 -1.0042 2.4186 H 0 0 0 0 0 0 -0.1562 -0.6922 2.6958 H 0 0 0 0 0 0 -2.4070 0.1896 4.2602 H 0 0 0 0 0 0 3.3524 1.0368 4.2765 H 0 0 0 0 0 0 3.6674 1.7065 5.7876 H 0 0 0 0 0 0 -2.9736 1.7834 5.7138 H 0 0 0 0 0 0 -2.4732 1.8953 7.3130 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01749489 > -51.214 > 9.90775e-05 > 1 > ZINC01749489-515 $$$$ ZINC01749930 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.3521 -4.9274 -0.4882 C 0 0 0 0 0 0 0.7498 -4.1644 -1.5085 C 0 0 0 0 0 0 0.6721 -2.7628 -1.3874 C 0 0 0 0 0 0 1.1876 -2.1273 -0.2391 C 0 0 0 0 0 0 1.8074 -2.8878 0.7724 C 0 0 0 0 0 0 1.8834 -4.2893 0.6504 C 0 0 0 0 0 0 1.1249 -0.6651 -0.1153 C 0 0 0 0 0 0 -0.0066 -0.0037 0.2588 C 0 0 0 0 0 0 0.0251 1.4662 0.3253 C 0 0 0 0 0 0 -0.9276 2.1780 0.6406 O 0 0 0 0 0 0 1.2052 2.0342 0.0076 N 0 0 0 0 0 0 1.2297 3.0373 0.0565 H 0 0 0 0 0 0 2.3298 1.3086 -0.3676 C 0 0 0 0 0 0 2.3034 0.0221 -0.4330 N 0 0 0 0 0 0 3.4343 2.0760 -0.6541 N 0 0 0 0 0 0 -1.3165 -0.7087 0.6060 C 0 0 0 0 0 0 -1.3852 -1.1178 2.0866 C 0 0 0 0 0 0 -2.6913 -1.8394 2.4352 C 0 0 0 0 0 0 -2.6755 -2.1914 3.8020 O 0 0 0 0 0 0 1.4127 -6.0021 -0.5817 H 0 0 0 0 0 0 0.3511 -4.6531 -2.3855 H 0 0 0 0 0 0 0.2181 -2.1744 -2.1712 H 0 0 0 0 0 0 2.2186 -2.3943 1.6411 H 0 0 0 0 0 0 2.3518 -4.8731 1.4294 H 0 0 0 0 0 0 4.3038 1.6458 -0.9353 H 0 0 0 0 0 0 3.4907 3.0807 -0.6069 H 0 0 0 0 0 0 -2.1592 -0.0615 0.3587 H 0 0 0 0 0 0 -1.4376 -1.5899 -0.0226 H 0 0 0 0 0 0 -0.5407 -1.7653 2.3268 H 0 0 0 0 0 0 -1.2824 -0.2313 2.7146 H 0 0 0 0 0 0 -3.5499 -1.1965 2.2351 H 0 0 0 0 0 0 -2.8054 -2.7404 1.8304 H 0 0 0 0 0 0 -3.4878 -2.6250 4.0174 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01749930 > -18.0482 > 5.72219e-05 > 1 > ZINC01749930-516 $$$$ ZINC01750840 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.1229 6.9207 -5.6818 C 0 0 0 0 0 0 -0.8576 5.9817 -4.6652 C 0 0 0 0 0 0 -1.9057 5.2188 -4.1036 C 0 0 0 0 0 0 -3.2219 5.3889 -4.5934 C 0 0 0 0 0 0 -3.4858 6.3268 -5.6091 C 0 0 0 0 0 0 -2.4389 7.0956 -6.1508 C 0 0 0 0 0 0 -5.2621 6.5530 -6.2490 Br 0 0 0 0 0 0 -1.6037 4.2120 -3.0339 C 0 0 0 0 0 0 -0.5191 3.6343 -2.9951 O 0 0 0 0 0 0 -2.5553 4.0588 -2.1064 N 0 0 0 0 0 0 -2.5081 3.2228 -0.9585 C 0 0 0 0 0 0 -3.0119 3.7057 0.2564 C 0 0 0 0 0 0 -3.0770 2.9619 1.3571 N 0 0 0 0 0 0 -2.6338 1.7111 1.2488 C 0 0 0 0 0 0 -2.1334 1.1333 0.1600 N 0 0 0 0 0 0 -2.0730 1.8798 -0.9433 C 0 0 0 0 0 0 -1.6242 1.2449 -2.0247 N 0 0 0 0 0 0 -3.4624 4.9582 0.3732 N 0 0 0 0 0 0 -0.3164 7.5027 -6.1045 H 0 0 0 0 0 0 0.1565 5.8443 -4.3139 H 0 0 0 0 0 0 -4.0390 4.7960 -4.2089 H 0 0 0 0 0 0 -2.6472 7.8126 -6.9315 H 0 0 0 0 0 0 -3.3443 4.6839 -2.1522 H 0 0 0 0 0 0 -2.6821 1.1030 2.1396 H 0 0 0 0 0 0 -1.1338 0.3904 -1.8194 H 0 0 0 0 0 0 -1.1202 1.8673 -2.6505 H 0 0 0 0 0 0 -2.9763 5.6526 -0.1695 H 0 0 0 0 0 0 -3.6420 5.2306 1.3276 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC01750840 > -160.903 > 0.000110067 > 1 > ZINC01750840-517 $$$$ ZINC01750859 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 10.7916 2.4392 1.9817 C 0 0 0 0 0 0 11.8208 1.5967 2.4437 C 0 0 0 0 0 0 12.0720 1.4577 3.8236 C 0 0 0 0 0 0 11.2904 2.1836 4.7582 C 0 0 0 0 0 0 10.2525 3.0174 4.2838 C 0 0 0 0 0 0 9.9869 3.1457 2.9032 C 0 0 0 0 0 0 8.8944 4.0642 2.4396 C 0 0 0 0 0 0 8.6065 5.0733 3.0789 O 0 0 0 0 0 0 8.2302 3.6625 1.3506 N 0 0 0 0 0 0 7.1284 4.3100 0.7297 C 0 0 0 0 0 0 6.0651 3.5333 0.2508 C 0 0 0 0 0 0 5.0370 4.0498 -0.4159 N 0 0 0 0 0 0 5.0640 5.3666 -0.6110 C 0 0 0 0 0 0 6.0086 6.2130 -0.2092 N 0 0 0 0 0 0 7.0407 5.6921 0.4549 C 0 0 0 0 0 0 7.9925 6.5641 0.7827 N 0 0 0 0 0 0 6.0317 2.2108 0.4383 N 0 0 0 0 0 0 11.5184 2.0905 6.2099 N 0 3 0 0 0 0 10.5294 1.9732 6.9266 O 0 0 0 0 0 0 12.6654 2.1843 6.6317 O 0 5 0 0 0 0 13.3201 0.3642 4.3103 Cl 0 0 0 0 0 0 10.6362 2.5432 0.9167 H 0 0 0 0 0 0 12.4268 1.0497 1.7354 H 0 0 0 0 0 0 9.6563 3.5712 4.9968 H 0 0 0 0 0 0 8.4490 2.7476 0.9893 H 0 0 0 0 0 0 4.2307 5.7923 -1.1497 H 0 0 0 0 0 0 8.4512 6.3186 1.6556 H 0 0 0 0 0 0 7.6937 7.5244 0.7380 H 0 0 0 0 0 0 5.1452 1.8010 0.1851 H 0 0 0 0 0 0 6.3911 1.8889 1.3216 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01750859 > -145.416 > 6.24322e-05 > 1 > ZINC01750859-518 $$$$ ZINC01750882 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.1768 7.9750 -8.1236 C 0 0 0 0 0 0 -2.5311 8.2508 -7.4125 S 0 0 0 0 0 0 -2.2714 7.0600 -6.1317 C 0 0 0 0 0 0 -0.9736 6.8969 -5.6117 C 0 0 0 0 0 0 -0.7318 5.9581 -4.5896 C 0 0 0 0 0 0 -1.7886 5.1817 -4.0661 C 0 0 0 0 0 0 -3.0889 5.3395 -4.6016 C 0 0 0 0 0 0 -3.3304 6.2774 -5.6258 C 0 0 0 0 0 0 -1.5107 4.1779 -2.9851 C 0 0 0 0 0 0 -0.4283 3.5985 -2.9171 O 0 0 0 0 0 0 -2.4854 4.0304 -2.0816 N 0 0 0 0 0 0 -2.4672 3.2036 -0.9263 C 0 0 0 0 0 0 -2.9972 3.6975 0.2728 C 0 0 0 0 0 0 -3.0890 2.9626 1.3776 N 0 0 0 0 0 0 -2.6449 1.7106 1.2895 C 0 0 0 0 0 0 -2.1213 1.1229 0.2170 N 0 0 0 0 0 0 -2.0342 1.8606 -0.8906 C 0 0 0 0 0 0 -1.5618 1.2170 -1.9566 N 0 0 0 0 0 0 -3.4478 4.9518 0.3689 N 0 0 0 0 0 0 -4.9545 8.1766 -7.3871 H 0 0 0 0 0 0 -4.3311 8.6422 -8.9717 H 0 0 0 0 0 0 -4.2756 6.9474 -8.4739 H 0 0 0 0 0 0 -0.1595 7.4902 -6.0024 H 0 0 0 0 0 0 0.2710 5.8338 -4.2044 H 0 0 0 0 0 0 -3.9096 4.7349 -4.2431 H 0 0 0 0 0 0 -4.3313 6.3815 -6.0136 H 0 0 0 0 0 0 -3.2686 4.6603 -2.1519 H 0 0 0 0 0 0 -2.7148 1.1097 2.1838 H 0 0 0 0 0 0 -1.0733 0.3660 -1.7328 H 0 0 0 0 0 0 -1.0441 1.8357 -2.5751 H 0 0 0 0 0 0 -2.9461 5.6387 -0.1695 H 0 0 0 0 0 0 -3.6422 5.2333 1.3176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01750882 > -155.38 > 0.000143787 > 1 > ZINC01750882-519 $$$$ ZINC01762424 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0621 5.2676 -0.1067 C 0 0 0 0 0 0 0.0240 3.8598 -0.1186 C 0 0 0 0 0 0 -1.1647 3.0953 -0.0576 C 0 0 0 0 0 0 -2.4049 3.7672 -0.0095 C 0 0 0 0 0 0 -2.4635 5.1178 -0.0119 N 0 3 0 0 0 0 -1.3357 5.8748 -0.0503 C 0 0 0 0 0 0 -3.7695 5.7780 0.0399 C 0 0 0 0 0 0 -4.1922 6.0106 1.4933 C 0 0 0 0 0 0 -5.5233 6.7129 1.5323 C 0 0 0 0 0 0 -5.4665 8.0472 1.4879 N 0 0 0 0 0 0 -6.6185 8.7564 1.4734 C 0 0 0 0 0 0 -7.8508 8.0591 1.4800 C 0 0 0 0 0 0 -7.7443 6.6430 1.4990 C 0 0 0 0 0 0 -6.5922 5.9143 1.5096 N 0 0 0 0 0 0 -9.0446 6.1900 1.4983 N 0 0 0 0 0 0 -9.2967 5.2134 1.5190 H 0 0 0 0 0 0 -9.8393 7.3147 1.4820 C 0 0 0 0 0 0 -9.1841 8.4463 1.4654 N 0 0 0 0 0 0 -6.5443 10.0896 1.4477 N 0 0 0 0 0 0 -1.1593 1.5995 -0.1098 C 0 0 0 0 0 0 -2.1414 0.9945 -0.5130 O 0 0 0 0 0 0 -0.0912 0.9752 0.3656 N 0 0 0 0 0 0 0.8377 5.8709 -0.1518 H 0 0 0 0 0 0 0.9929 3.3812 -0.1898 H 0 0 0 0 0 0 -3.3506 3.2428 0.0214 H 0 0 0 0 0 0 -1.4746 6.9471 -0.0402 H 0 0 0 0 0 0 -3.6991 6.7189 -0.5081 H 0 0 0 0 0 0 -4.4917 5.1532 -0.4882 H 0 0 0 0 0 0 -4.2689 5.0656 2.0347 H 0 0 0 0 0 0 -3.4542 6.6141 2.0252 H 0 0 0 0 0 0 -10.9218 7.2739 1.4827 H 0 0 0 0 0 0 -7.4137 10.6071 1.4459 H 0 0 0 0 0 0 -5.6580 10.5618 1.5130 H 0 0 0 0 0 0 -0.1002 -0.0348 0.3486 H 0 0 0 0 0 0 0.6978 1.4739 0.7409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 5 1 M END > ZINC01762424 > -70.454 > 9.91614e-05 > 1 > ZINC01762424-520 $$$$ ZINC01787618 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.1108 7.9090 0.0172 C 0 0 0 0 0 0 3.3451 6.5015 0.0073 C 0 0 0 0 0 0 2.1887 5.7627 0.0136 C 0 0 0 0 0 0 0.7784 6.7973 0.0318 S 0 0 0 0 0 0 1.7775 8.2256 0.0308 C 0 0 0 0 0 0 2.0629 4.3258 0.0068 C 0 0 0 0 0 0 0.9304 3.7190 0.0135 N 0 0 0 0 0 0 0.9496 2.3649 0.0059 N 0 0 0 0 0 0 -0.1531 1.6037 0.0117 C 0 0 0 0 0 0 -1.3023 2.0479 0.0243 O 0 0 0 0 0 0 0.0523 0.0928 0.0017 C 0 0 0 0 0 0 -1.2195 -0.6047 0.0096 N 0 0 0 0 0 0 -1.4006 -1.9691 0.0041 C 0 0 0 0 0 0 -2.8788 -2.3605 0.0154 C 0 0 0 0 0 0 -3.7723 -1.5119 0.0280 O 0 0 0 0 0 0 -3.1232 -3.6815 0.0107 N 0 0 0 0 0 0 -4.0833 -3.9753 0.0179 H 0 0 0 0 0 0 -2.1842 -4.6426 -0.0029 C 0 0 0 0 0 0 -2.4615 -5.8346 -0.0066 O 0 0 0 0 0 0 -0.9070 -4.1927 -0.0121 N 0 0 0 0 0 0 -0.1751 -4.8898 -0.0224 H 0 0 0 0 0 0 -0.4612 -2.8745 -0.0092 N 0 0 0 0 0 0 3.9172 8.6287 0.0140 H 0 0 0 0 0 0 4.3430 6.0878 -0.0038 H 0 0 0 0 0 0 1.3160 9.2030 0.0402 H 0 0 0 0 0 0 2.9978 3.7634 -0.0046 H 0 0 0 0 0 0 1.8599 1.9323 -0.0045 H 0 0 0 0 0 0 0.6181 -0.1910 -0.8868 H 0 0 0 0 0 0 0.6343 -0.2004 0.8766 H 0 0 0 0 0 0 -2.0201 0.0271 0.0202 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC01787618 > -25.0426 > 0.000207256 > 1 > ZINC01787618-521 $$$$ ZINC01794390 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.0419 1.8519 -1.4513 C 0 0 0 0 0 0 0.6795 1.5390 -0.2888 C 0 0 0 0 0 0 0.4480 2.3001 0.8681 C 0 0 0 0 0 0 -0.4336 3.3145 0.9109 N 0 0 0 0 0 0 -1.1335 3.6241 -0.2030 C 0 0 0 0 0 0 -0.9638 2.9117 -1.4088 C 0 0 0 0 0 0 -2.1035 4.7372 -0.1628 C 0 0 0 0 0 0 -2.3258 5.4433 0.8908 N 0 0 0 0 0 0 -3.2442 6.4394 0.7948 N 0 0 0 0 0 0 -3.5840 7.2587 1.8033 C 0 0 0 0 0 0 -3.0915 7.1875 2.9267 O 0 0 0 0 0 0 -4.6396 8.3308 1.5245 C 0 0 0 0 0 0 -5.3019 8.3442 -0.1771 S 0 0 0 0 0 0 -6.4658 9.7101 -0.0588 C 0 0 0 0 0 0 -7.2271 10.0286 -1.3129 C 0 0 0 0 0 0 -7.0752 9.4036 -2.3625 O 0 0 0 0 0 0 -8.0981 11.0558 -1.2126 N 0 0 0 0 0 0 -8.6239 11.2946 -2.0350 H 0 0 0 0 0 0 -8.3254 11.7911 -0.1043 C 0 0 0 0 0 0 -9.1302 12.7119 -0.0773 O 0 0 0 0 0 0 -7.5932 11.4309 0.9769 N 0 0 0 0 0 0 -7.7207 11.9466 1.8375 H 0 0 0 0 0 0 -6.6676 10.4030 1.0180 N 0 0 0 0 0 0 0.1092 1.2886 -2.3606 H 0 0 0 0 0 0 1.3975 0.7323 -0.2785 H 0 0 0 0 0 0 0.9841 2.0891 1.7817 H 0 0 0 0 0 0 -1.5290 3.1684 -2.2927 H 0 0 0 0 0 0 -2.6474 4.9543 -1.0830 H 0 0 0 0 0 0 -3.6925 6.5587 -0.1016 H 0 0 0 0 0 0 -5.4595 8.1849 2.2284 H 0 0 0 0 0 0 -4.1970 9.3025 1.7458 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC01794390 > -21.1384 > 0.000135081 > 1 > ZINC01794390-522 $$$$ ZINC01794392 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5252 5.3611 0.0088 C 0 0 0 0 0 0 2.3257 3.9696 0.0035 C 0 0 0 0 0 0 1.0113 3.4633 0.0120 C 0 0 0 0 0 0 -0.0504 4.3955 0.0256 C 0 0 0 0 0 0 0.1376 5.7320 0.0308 N 0 0 0 0 0 0 1.3986 6.2002 0.0225 C 0 0 0 0 0 0 0.7848 2.0133 0.0066 C 0 0 0 0 0 0 -0.3958 1.5085 0.0140 N 0 0 0 0 0 0 -0.4990 0.1587 0.0080 N 0 0 0 0 0 0 -1.6691 -0.5002 0.0145 C 0 0 0 0 0 0 -2.7594 0.0687 0.0266 O 0 0 0 0 0 0 -1.5791 -2.0273 0.0058 C 0 0 0 0 0 0 -3.1857 -2.8868 0.0166 S 0 0 0 0 0 0 -2.6317 -4.5964 0.0023 C 0 0 0 0 0 0 -3.7131 -5.6393 0.0070 C 0 0 0 0 0 0 -4.9123 -5.3652 0.0197 O 0 0 0 0 0 0 -3.2785 -6.9181 -0.0039 N 0 0 0 0 0 0 -3.9796 -7.6379 -0.0012 H 0 0 0 0 0 0 -1.9889 -7.3130 -0.0182 C 0 0 0 0 0 0 -1.6575 -8.4907 -0.0276 O 0 0 0 0 0 0 -1.0850 -6.3044 -0.0214 N 0 0 0 0 0 0 -0.1028 -6.5430 -0.0319 H 0 0 0 0 0 0 -1.3844 -4.9534 -0.0114 N 0 0 0 0 0 0 3.5198 5.7819 0.0025 H 0 0 0 0 0 0 3.1773 3.3048 -0.0071 H 0 0 0 0 0 0 -1.0818 4.0735 0.0327 H 0 0 0 0 0 0 1.5136 7.2741 0.0269 H 0 0 0 0 0 0 1.6612 1.3629 -0.0041 H 0 0 0 0 0 0 0.3696 -0.3522 -0.0019 H 0 0 0 0 0 0 -1.0248 -2.3340 -0.8814 H 0 0 0 0 0 0 -1.0081 -2.3431 0.8792 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC01794392 > -29.2523 > 0.00016358 > 1 > ZINC01794392-523 $$$$ ZINC01794394 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.2419 -2.6508 -0.7378 C 0 0 0 0 0 0 -4.1399 -3.7251 -0.6419 C 0 0 0 0 0 0 -4.2981 -4.4512 0.4807 N 0 0 0 0 0 0 -3.5580 -4.1264 1.5560 C 0 0 0 0 0 0 -2.6322 -3.0696 1.5619 C 0 0 0 0 0 0 -2.4653 -2.3089 0.3884 C 0 0 0 0 0 0 -1.5025 -1.1956 0.3651 C 0 0 0 0 0 0 -1.3158 -0.4733 -0.6822 N 0 0 0 0 0 0 -0.4053 0.5287 -0.5998 N 0 0 0 0 0 0 -0.1069 1.3610 -1.6106 C 0 0 0 0 0 0 -0.6380 1.2903 -2.7168 O 0 0 0 0 0 0 0.9453 2.4431 -1.3589 C 0 0 0 0 0 0 1.6635 2.4499 0.3197 S 0 0 0 0 0 0 2.8077 3.8298 0.1749 C 0 0 0 0 0 0 3.6067 4.1466 1.4057 C 0 0 0 0 0 0 3.4963 3.5111 2.4542 O 0 0 0 0 0 0 4.4625 5.1843 1.2855 N 0 0 0 0 0 0 5.0127 5.4224 2.0921 H 0 0 0 0 0 0 4.6446 5.9312 0.1766 C 0 0 0 0 0 0 5.4378 6.8613 0.1307 O 0 0 0 0 0 0 3.8810 5.5716 -0.8828 N 0 0 0 0 0 0 3.9744 6.0960 -1.7426 H 0 0 0 0 0 0 2.9658 4.5337 -0.9021 N 0 0 0 0 0 0 -3.1555 -2.1016 -1.6652 H 0 0 0 0 0 0 -4.7474 -4.0093 -1.4884 H 0 0 0 0 0 0 -3.7081 -4.7276 2.4406 H 0 0 0 0 0 0 -2.0673 -2.8581 2.4577 H 0 0 0 0 0 0 -0.9394 -0.9943 1.2779 H 0 0 0 0 0 0 0.0691 0.6421 0.2846 H 0 0 0 0 0 0 1.7431 2.3122 -2.0907 H 0 0 0 0 0 0 0.4850 3.4115 -1.5570 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC01794394 > -35.4112 > 6.91011e-05 > 1 > ZINC01794394-524 $$$$ ZINC01810738 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.7125 -0.5983 0.0168 C 0 0 0 0 0 0 2.3283 0.0144 -0.0324 C 0 0 0 0 0 0 1.1856 -0.6888 -0.1794 C 0 0 0 0 0 0 -0.0304 0.0148 -0.2059 N 0 0 0 0 0 0 -0.1488 1.3537 -0.1005 C 0 0 0 0 0 0 -1.2356 1.9136 -0.1256 O 0 0 0 0 0 0 1.0083 2.0297 0.0353 N 0 0 0 0 0 0 2.2647 1.3924 0.0802 N 0 0 0 0 0 0 1.1832 -2.0662 -0.3059 N 0 0 0 0 0 0 0.0100 -2.8122 -0.3658 N 0 0 0 0 0 0 -0.0450 -4.0313 0.1819 C 0 0 0 0 0 0 0.9246 -4.5479 0.7370 O 0 0 0 0 0 0 -1.3362 -4.7770 0.0004 C 0 0 0 0 0 0 -2.5800 -4.1008 0.0019 C 0 0 0 0 0 0 -3.7816 -4.8213 -0.1535 C 0 0 0 0 0 0 -3.7526 -6.2209 -0.3014 C 0 0 0 0 0 0 -2.5213 -6.9023 -0.2875 C 0 0 0 0 0 0 -1.3191 -6.1836 -0.1316 C 0 0 0 0 0 0 -5.2242 -7.0992 -0.4919 Cl 0 0 0 0 0 0 4.4886 0.1595 0.1264 H 0 0 0 0 0 0 3.7918 -1.2851 0.8602 H 0 0 0 0 0 0 3.9121 -1.1537 -0.9002 H 0 0 0 0 0 0 -0.8892 -0.4974 -0.2737 H 0 0 0 0 0 0 1.0009 3.0353 0.1220 H 0 0 0 0 0 0 3.0951 1.9562 0.1925 H 0 0 0 0 0 0 2.0095 -2.5888 -0.0295 H 0 0 0 0 0 0 -0.7372 -2.4352 -0.9268 H 0 0 0 0 0 0 -2.6283 -3.0300 0.1361 H 0 0 0 0 0 0 -4.7298 -4.3034 -0.1524 H 0 0 0 0 0 0 -2.5003 -7.9773 -0.3921 H 0 0 0 0 0 0 -0.3773 -6.7149 -0.1129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01810738 > -12.741 > 7.02629e-05 > 1 > ZINC01810738-525 $$$$ ZINC01822228 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1083 8.0114 0.0693 C 0 0 0 0 0 0 1.0123 6.6267 -0.1600 C 0 0 0 0 0 0 1.8680 5.7307 0.5136 C 0 0 0 0 0 0 2.8075 6.2394 1.4433 C 0 0 0 0 0 0 2.9120 7.6294 1.6836 C 0 0 0 0 0 0 2.0550 8.5100 0.9837 C 0 0 0 0 0 0 3.8947 8.1536 2.6538 N 0 3 0 0 0 0 4.5723 7.3523 3.2886 O 0 0 0 0 0 0 3.9826 9.3706 2.7855 O 0 5 0 0 0 0 1.7030 4.3450 0.2434 N 0 0 0 0 0 0 2.5778 3.3354 0.4023 C 0 0 0 0 0 0 3.7261 3.4869 0.8120 O 0 0 0 0 0 0 2.1032 1.9271 0.0163 C 0 0 1 0 0 0 2.7328 1.6134 -0.8179 H 0 0 0 0 0 0 2.3077 0.9357 1.1703 C 0 0 0 0 0 0 2.0902 -0.5175 0.7200 C 0 0 0 0 0 0 2.9693 -1.3387 0.9707 O 0 0 0 0 0 0 0.8771 -0.8576 0.1272 N 0 0 0 0 0 0 0.1177 0.0539 -0.3821 C 0 0 0 0 0 0 0.3854 1.8379 -0.5668 S 0 0 0 0 0 0 -1.1025 -0.2904 -0.9066 N 0 0 0 0 0 0 0.4554 8.6934 -0.4564 H 0 0 0 0 0 0 0.2804 6.2622 -0.8666 H 0 0 0 0 0 0 3.4574 5.5734 1.9917 H 0 0 0 0 0 0 2.1200 9.5757 1.1531 H 0 0 0 0 0 0 0.8263 4.0709 -0.1746 H 0 0 0 0 0 0 1.6324 1.1574 1.9975 H 0 0 0 0 0 0 3.3196 1.0210 1.5711 H 0 0 0 0 0 0 -1.7446 0.3594 -1.3320 H 0 0 0 0 0 0 -1.4287 -1.2455 -0.9105 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01822228 > 13_R_20_11_15_14 > -23.5894 > 6.98759e-05 > 1 > 13_R_20_11_15_14 > 13_R_20_11_15_14 > ZINC01822228-526 $$$$ ZINC01822229 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.3351 2.1399 -5.5737 C 0 0 0 0 0 0 -0.7367 1.9077 -4.3220 C 0 0 0 0 0 0 -1.5222 1.8619 -3.1517 C 0 0 0 0 0 0 -2.9190 2.0762 -3.2492 C 0 0 0 0 0 0 -3.5321 2.3116 -4.5021 C 0 0 0 0 0 0 -2.7257 2.3377 -5.6634 C 0 0 0 0 0 0 -4.9897 2.5317 -4.5974 N 0 3 0 0 0 0 -5.4757 2.7015 -5.7116 O 0 0 0 0 0 0 -5.6486 2.5377 -3.5630 O 0 5 0 0 0 0 -0.8408 1.6374 -1.9249 N 0 0 0 0 0 0 -1.3231 1.2309 -0.7363 C 0 0 0 0 0 0 -2.5014 0.9535 -0.5282 O 0 0 0 0 0 0 -0.3192 1.0979 0.4204 C 0 0 2 0 0 0 -0.6093 0.1960 0.9601 H 0 0 0 0 0 0 -0.4173 2.2820 1.3934 C 0 0 0 0 0 0 0.0937 3.6076 0.7967 C 0 0 0 0 0 0 -0.6147 4.6034 0.9201 O 0 0 0 0 0 0 1.3553 3.6439 0.2081 N 0 0 0 0 0 0 1.9602 2.5566 -0.1332 C 0 0 0 0 0 0 1.4000 0.8347 -0.0908 S 0 0 0 0 0 0 3.2288 2.6150 -0.6507 N 0 0 0 0 0 0 -0.7277 2.1678 -6.4669 H 0 0 0 0 0 0 0.3326 1.7592 -4.2717 H 0 0 0 0 0 0 -3.5427 2.0737 -2.3677 H 0 0 0 0 0 0 -3.1754 2.5165 -6.6299 H 0 0 0 0 0 0 0.1585 1.7777 -1.9411 H 0 0 0 0 0 0 -1.4533 2.4132 1.7116 H 0 0 0 0 0 0 0.1499 2.0707 2.3000 H 0 0 0 0 0 0 3.7912 1.8049 -0.8628 H 0 0 0 0 0 0 3.7344 3.4862 -0.7223 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01822229 > 13_S_20_11_15_14 > -25.1661 > 0.000114082 > 1 > 13_S_20_11_15_14 > 13_S_20_11_15_14 > ZINC01822229-527 $$$$ ZINC01843209 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.8438 2.1105 2.5302 C 0 0 0 0 0 0 -6.5950 1.9975 3.1694 C 0 0 0 0 0 0 -5.6359 3.0198 3.0330 C 0 0 0 0 0 0 -5.9169 4.1648 2.2527 C 0 0 0 0 0 0 -7.1752 4.2739 1.6226 C 0 0 0 0 0 0 -8.1337 3.2509 1.7581 C 0 0 0 0 0 0 -5.0275 5.1627 2.0894 N 0 0 0 0 0 0 -3.3534 5.2459 2.4745 S 0 0 0 0 0 0 -3.2197 4.8973 3.8940 O 0 0 0 0 0 0 -2.9021 6.5447 1.9625 O 0 0 0 0 0 0 -2.6128 3.9264 1.4542 C 0 0 0 0 0 0 -1.1052 3.8265 1.7445 C 0 0 0 0 0 0 -0.3780 2.8042 0.8508 C 0 0 1 0 0 0 -0.3032 3.1522 -0.1804 H 0 0 0 0 0 0 1.0015 2.4309 1.3724 C 0 0 0 0 0 0 1.9288 3.2152 1.5441 O 0 0 0 0 0 0 1.0120 1.1264 1.6061 N 0 0 0 0 0 0 -0.1555 0.5511 1.3336 C 0 0 0 0 0 0 -0.4190 -0.6373 1.4574 O 0 0 0 0 0 0 -0.9974 1.4902 0.8957 N 0 0 0 0 0 0 -8.5804 1.3268 2.6382 H 0 0 0 0 0 0 -6.3736 1.1291 3.7730 H 0 0 0 0 0 0 -4.6949 2.9129 3.5516 H 0 0 0 0 0 0 -7.4177 5.1406 1.0248 H 0 0 0 0 0 0 -9.0937 3.3426 1.2708 H 0 0 0 0 0 0 -5.3887 6.0306 1.7267 H 0 0 0 0 0 0 -2.8073 4.1760 0.4131 H 0 0 0 0 0 0 -3.1274 3.0005 1.6968 H 0 0 0 0 0 0 -0.9616 3.5819 2.7992 H 0 0 0 0 0 0 -0.6459 4.8074 1.6069 H 0 0 0 0 0 0 1.8111 0.6272 1.9577 H 0 0 0 0 0 0 -1.9389 1.2918 0.5991 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC01843209 > 13_S_20_15_12_14 > -68.069 > 5.79455e-05 > 1 > 13_S_20_15_12_14 > 13_S_20_15_12_14 > ZINC01843209-528 $$$$ ZINC01857561 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.5366 6.4406 -2.6172 C 0 0 0 0 0 0 1.3977 5.6966 -1.3050 C 0 0 0 0 0 0 1.2776 6.4079 -0.0963 C 0 0 0 0 0 0 1.1317 5.7175 1.1213 C 0 0 0 0 0 0 1.0973 4.3023 1.1493 C 0 0 0 0 0 0 1.2358 3.5890 -0.0705 C 0 0 0 0 0 0 1.3749 4.2891 -1.2888 C 0 0 0 0 0 0 1.2066 2.1086 -0.1093 C 0 0 0 0 0 0 2.2004 1.3640 0.4455 C 0 0 0 0 0 0 2.1027 -0.0278 0.4323 N 0 0 0 0 0 0 2.8430 -0.5796 0.8438 H 0 0 0 0 0 0 1.0637 -0.7191 -0.0982 C 0 0 0 0 0 0 0.9955 -2.3707 -0.0860 S 0 0 0 0 0 0 0.0895 0.0615 -0.6327 N 0 0 0 0 0 0 -0.6999 -0.4189 -1.0339 H 0 0 0 0 0 0 0.0471 1.4085 -0.6930 C 0 0 0 0 0 0 -0.9169 1.9648 -1.2148 O 0 0 0 0 0 0 3.3211 1.9220 1.0411 N 0 0 0 0 0 0 0.9758 3.5646 2.3615 N 0 0 0 0 0 0 0.4512 3.9415 3.5382 C 0 0 0 0 0 0 -0.0260 5.0444 3.7908 O 0 0 0 0 0 0 0.5559 6.5857 -3.0712 H 0 0 0 0 0 0 1.9926 7.4196 -2.4664 H 0 0 0 0 0 0 2.1600 5.8835 -3.3171 H 0 0 0 0 0 0 1.2905 7.4885 -0.0940 H 0 0 0 0 0 0 1.0500 6.2993 2.0274 H 0 0 0 0 0 0 1.4569 3.7427 -2.2177 H 0 0 0 0 0 0 4.1550 1.3812 1.2293 H 0 0 0 0 0 0 3.5012 2.9140 0.9222 H 0 0 0 0 0 0 1.2867 2.6057 2.3116 H 0 0 0 0 0 0 0.5010 3.1118 4.2601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M END > ZINC01857561 > 12.9764 > 7.78245e-05 > 1 > ZINC01857561-529 $$$$ ZINC01862392 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 5.7639 5.1787 -0.0092 C 0 0 0 0 0 0 6.0686 4.3137 -1.0776 C 0 0 0 0 0 0 5.5736 2.9956 -1.0831 C 0 0 0 0 0 0 4.7624 2.5425 -0.0208 C 0 0 0 0 0 0 4.4725 3.4071 1.0585 C 0 0 0 0 0 0 4.9705 4.7242 1.0613 C 0 0 0 0 0 0 4.2234 1.1715 -0.0294 C 0 0 0 0 0 0 5.1134 0.0002 -0.0956 C 0 0 0 0 0 0 4.5932 -1.2636 -0.0753 C 0 0 0 0 0 0 3.2065 -1.4445 0.0021 N 0 0 0 0 0 0 2.8435 -2.3893 0.0193 H 0 0 0 0 0 0 2.3332 -0.3669 0.0451 C 0 0 0 0 0 0 1.0500 -0.3792 0.1009 N 0 0 0 0 0 0 0.6752 0.9492 0.0949 N 0 0 0 0 0 0 -0.3044 1.2032 0.1163 H 0 0 0 0 0 0 1.7514 1.7636 0.0273 C 0 0 0 0 0 0 0.8507 3.6371 -0.0825 H 0 0 0 0 0 0 2.8895 0.9432 0.0220 C 0 0 0 0 0 0 5.4286 -2.3665 -0.1269 N 0 0 0 0 0 0 6.5307 0.2094 -0.1535 C 0 0 0 0 0 0 7.6772 0.3427 -0.2209 N 0 0 0 0 0 0 6.1603 6.1853 -0.0017 H 0 0 0 0 0 0 6.6955 4.6595 -1.8885 H 0 0 0 0 0 0 5.8229 2.3452 -1.9108 H 0 0 0 0 0 0 3.8955 3.0613 1.9055 H 0 0 0 0 0 0 4.7680 5.3839 1.8944 H 0 0 0 0 0 0 5.1113 -3.3277 -0.1080 H 0 0 0 0 0 0 6.4410 -2.2845 -0.1765 H 0 0 0 0 0 0 1.7101 3.1066 -0.0607 N 0 3 0 0 0 0 2.5906 3.6114 -0.1290 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 18 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 29 2 0 0 0 17 29 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 21 3 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC01862392 > 112.578 > 0.000170387 > 1 > ZINC01862392-530 $$$$ ZINC01862396 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.4772 2.8492 0.6101 C 0 0 0 0 0 0 -1.6785 4.1870 1.0032 C 0 0 0 0 0 0 -0.5834 5.0657 1.1068 C 0 0 0 0 0 0 0.7143 4.6079 0.8109 C 0 0 0 0 0 0 0.9203 3.2714 0.4162 C 0 0 0 0 0 0 -0.1740 2.3832 0.3249 C 0 0 0 0 0 0 0.0347 0.9822 -0.0876 C 0 0 0 0 0 0 0.6793 0.6575 -1.3726 C 0 0 0 0 0 0 0.8412 -0.6442 -1.7557 C 0 0 0 0 0 0 0.3974 -1.6756 -0.9198 N 0 0 0 0 0 0 0.5240 -2.6325 -1.2253 H 0 0 0 0 0 0 -0.2001 -1.4141 0.3047 C 0 0 0 0 0 0 -0.6425 -2.2528 1.1707 N 0 0 0 0 0 0 -1.1098 -1.4820 2.2145 N 0 0 0 0 0 0 -1.4990 -1.9223 3.0388 H 0 0 0 0 0 0 -0.9355 -0.1646 1.9693 C 0 0 0 0 0 0 -1.6182 0.6717 3.7467 H 0 0 0 0 0 0 -0.3599 -0.0532 0.6935 C 0 0 0 0 0 0 1.4367 -0.9502 -2.9677 N 0 0 0 0 0 0 1.1031 1.7288 -2.2260 C 0 0 0 0 0 0 1.4732 2.5763 -2.9195 N 0 0 0 0 0 0 -0.8340 6.6967 1.6000 Cl 0 0 0 0 0 0 -2.3355 2.2009 0.4967 H 0 0 0 0 0 0 -2.6748 4.5546 1.2076 H 0 0 0 0 0 0 1.5511 5.2894 0.8792 H 0 0 0 0 0 0 1.9255 2.9436 0.1874 H 0 0 0 0 0 0 1.5805 -1.8905 -3.3145 H 0 0 0 0 0 0 1.7687 -0.2366 -3.6117 H 0 0 0 0 0 0 -1.2294 0.8306 2.8274 N 0 3 0 0 0 0 -1.0270 1.7863 2.5502 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 18 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 29 2 0 0 0 17 29 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 21 3 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC01862396 > 113.577 > 0.000119222 > 1 > ZINC01862396-531 $$$$ ZINC01862476 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.0045 -0.7730 3.5734 C 0 0 0 0 0 0 -2.5523 0.1337 4.3910 N 0 0 0 0 0 0 -2.4731 1.4428 4.0759 C 0 0 0 0 0 0 -1.8111 1.8260 2.8858 C 0 0 0 0 0 0 -1.2802 0.7545 2.1184 C 0 0 0 0 0 0 -1.3519 -0.5731 2.4243 N 0 0 0 0 0 0 -0.6911 1.3568 1.0203 N 0 0 0 0 0 0 -0.8955 2.7107 1.1969 C 0 0 0 0 0 0 -1.5519 3.0470 2.2766 N 0 0 0 0 0 0 0.0083 0.7177 -0.0834 C 0 0 1 0 0 0 0.0057 -0.3635 0.0653 H 0 0 0 0 0 0 -0.6082 1.0819 -1.4596 C 0 0 0 0 0 0 0.4493 1.9143 -2.2248 C 0 0 2 0 0 0 0.6718 1.4543 -3.1899 H 0 0 0 0 0 0 1.6616 1.8529 -1.3319 C 0 0 0 0 0 0 1.4307 1.1999 -0.1947 C 0 0 0 0 0 0 -0.0094 3.2842 -2.4088 N 0 0 1 0 0 0 0.9958 3.9416 -3.2233 O 0 0 0 0 0 0 -3.0286 2.3238 4.9115 N 0 0 0 0 0 0 -2.1035 -1.8041 3.8844 H 0 0 0 0 0 0 -0.5365 3.4421 0.4842 H 0 0 0 0 0 0 -0.8053 0.1637 -2.0148 H 0 0 0 0 0 0 -1.5696 1.5898 -1.3677 H 0 0 0 0 0 0 2.6081 2.2847 -1.6224 H 0 0 0 0 0 0 2.1581 1.0269 0.5853 H 0 0 0 0 0 0 -0.8393 3.3466 -2.9901 H 0 0 0 0 0 0 1.2626 4.6753 -2.6841 H 0 0 0 0 0 0 -2.9712 3.3043 4.6790 H 0 0 0 0 0 0 -3.4880 1.9973 5.7454 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01862476 > 10_S_7_16_12_11 > 13_R_17_15_12_14 > 5.75208 > 0.000114057 > 1 > 10_S_7_16_12_11 > 13_R_17_15_12_14 > 17_S_18_13_26 > 10_S_7_16_12_11 > 13_R_17_15_12_14 > 17_S_18_13_26 > ZINC01862476-532 $$$$ ZINC01894818 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 2.2491 7.6417 0.0552 C 0 0 0 0 0 0 0.8341 7.6975 0.0918 C 0 0 0 0 0 0 0.0645 6.5125 0.0981 C 0 0 0 0 0 0 0.7498 5.2864 0.0670 C 0 0 0 0 0 0 2.1540 5.2251 0.0306 C 0 0 0 0 0 0 2.9246 6.4007 0.0241 C 0 0 0 0 0 0 2.6616 3.7853 0.0014 C 0 0 0 0 0 0 1.3173 3.0976 0.0281 C 0 0 0 0 0 0 0.2671 3.9189 0.0639 C 0 0 0 0 0 0 -1.0696 3.4944 0.0928 N 0 0 0 0 0 0 -1.8066 4.1783 0.1191 H 0 0 0 0 0 0 -1.3964 2.1784 0.0861 C 0 0 0 0 0 0 -2.5642 1.7979 0.1118 O 0 0 0 0 0 0 -0.2208 1.2119 0.0452 C 0 0 0 0 0 0 1.0118 1.7365 0.0203 N 0 0 0 0 0 0 1.9525 0.7233 -0.0151 C 0 0 0 0 0 0 1.1981 -0.4333 -0.0107 C 0 0 0 0 0 0 -0.1711 -0.1183 0.0282 N 0 0 0 0 0 0 1.8248 -1.7684 -0.0428 C 0 0 0 0 0 0 3.0909 -2.0075 -0.0680 N 0 0 0 0 0 0 3.5058 -3.3007 0.0202 N 0 0 0 0 0 0 0.9303 -2.8049 -0.0936 O 0 0 0 0 0 0 2.8195 8.5595 0.0509 H 0 0 0 0 0 0 0.3382 8.6573 0.1151 H 0 0 0 0 0 0 -1.0142 6.5535 0.1260 H 0 0 0 0 0 0 4.0040 6.3590 -0.0040 H 0 0 0 0 0 0 3.2579 3.5440 0.8816 H 0 0 0 0 0 0 3.2119 3.5641 -0.9132 H 0 0 0 0 0 0 3.0217 0.8716 -0.0409 H 0 0 0 0 0 0 3.0559 -3.8288 0.7640 H 0 0 0 0 0 0 4.5148 -3.4092 -0.0370 H 0 0 0 0 0 0 1.4807 -3.5089 -0.3940 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01894818 > 52.3491 > 8.17502e-05 > 1 > ZINC01894818-533 $$$$ ZINC01910952 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.7434 -4.0506 0.9434 C 0 0 0 0 0 0 -2.8398 -3.0885 1.4764 C 0 0 0 0 0 0 -2.3982 -2.3424 0.4175 C 0 0 0 0 0 0 -2.9730 -2.7836 -0.7389 O 0 0 0 0 0 0 -3.7870 -3.8210 -0.4026 C 0 0 0 0 0 0 -1.4752 -1.2353 0.3672 C 0 0 0 0 0 0 -1.1636 -0.6365 -0.7262 N 0 0 0 0 0 0 -0.2836 0.3911 -0.6406 N 0 0 0 0 0 0 0.1412 1.1150 -1.6890 C 0 0 0 0 0 0 -0.2311 0.9139 -2.8429 O 0 0 0 0 0 0 1.1386 2.2436 -1.4187 C 0 0 0 0 0 0 1.6214 2.4516 0.3299 S 0 0 0 0 0 0 2.7609 3.8354 0.1868 C 0 0 0 0 0 0 3.3819 4.3048 1.4704 C 0 0 0 0 0 0 3.1366 3.7857 2.5593 O 0 0 0 0 0 0 4.2357 5.3442 1.3509 N 0 0 0 0 0 0 4.6686 5.6826 2.1923 H 0 0 0 0 0 0 4.5597 5.9697 0.1999 C 0 0 0 0 0 0 5.3425 6.9087 0.1573 O 0 0 0 0 0 0 3.9509 5.4775 -0.9054 N 0 0 0 0 0 0 4.1550 5.9066 -1.7982 H 0 0 0 0 0 0 3.0572 4.4211 -0.9311 N 0 0 0 0 0 0 -4.2925 -4.8142 1.4753 H 0 0 0 0 0 0 -2.5488 -2.9585 2.5085 H 0 0 0 0 0 0 -4.3154 -4.2762 -1.2284 H 0 0 0 0 0 0 -1.0455 -0.9240 1.3204 H 0 0 0 0 0 0 0.0647 0.6123 0.2807 H 0 0 0 0 0 0 2.0299 2.0536 -2.0175 H 0 0 0 0 0 0 0.7001 3.1729 -1.7835 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC01910952 > 2.14282 > 0.000144897 > 1 > ZINC01910952-534 $$$$ ZINC01913642 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.6147 -4.1036 0.1162 C 0 0 0 0 0 0 -0.5226 -2.6995 0.0681 C 0 0 0 0 0 0 -1.6866 -1.8903 0.0018 C 0 0 0 0 0 0 -2.9555 -2.5388 -0.0149 C 0 0 0 0 0 0 -3.0378 -3.9454 0.0336 C 0 0 0 0 0 0 -1.8713 -4.7295 0.0991 C 0 0 0 0 0 0 -1.9456 -6.0906 0.1462 O 0 0 0 0 0 0 -4.1349 -1.8484 -0.0774 O 0 0 0 0 0 0 -1.5673 -0.3945 -0.0488 C 0 0 0 0 0 0 -2.5515 0.3488 -0.1070 O 0 0 0 0 0 0 -0.1572 0.2064 -0.0258 C 0 0 0 0 0 0 -0.1377 2.0287 -0.0914 S 0 0 0 0 0 0 1.6007 2.2590 -0.0446 C 0 0 0 0 0 0 2.1429 3.4817 -0.0718 N 0 0 0 0 0 0 1.6591 4.3607 -0.1191 H 0 0 0 0 0 0 3.4504 3.2224 -0.0209 C 0 0 0 0 0 0 3.7427 1.9272 0.0354 N 0 0 0 0 0 0 2.5163 1.2858 0.0198 N 0 0 0 0 0 0 4.3765 4.2415 -0.0286 N 0 0 0 0 0 0 0.2828 -4.7040 0.1665 H 0 0 0 0 0 0 0.4682 -2.2712 0.0840 H 0 0 0 0 0 0 -4.0114 -4.4129 0.0197 H 0 0 0 0 0 0 -2.8303 -6.4228 0.1302 H 0 0 0 0 0 0 -3.9973 -0.9049 -0.1073 H 0 0 0 0 0 0 0.4054 -0.1797 -0.8759 H 0 0 0 0 0 0 0.3496 -0.1157 0.8839 H 0 0 0 0 0 0 4.1422 5.2202 -0.0715 H 0 0 0 0 0 0 5.3582 4.0059 0.0112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC01913642 > -18.8813 > 7.40472e-05 > 1 > ZINC01913642-535 $$$$ ZINC01921847 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.0547 -0.8166 -1.3088 C 0 0 0 0 0 0 -2.2554 0.8025 -1.4964 S 0 0 0 0 0 0 -0.9389 0.6069 -0.3349 C 0 0 0 0 0 0 -0.5278 -0.5675 0.1577 N 0 0 0 0 0 0 0.5052 -0.2721 1.0220 N 0 0 0 0 0 0 0.6184 1.0499 0.9723 C 0 0 0 0 0 0 -0.2463 1.6596 0.1438 N 0 0 0 0 0 0 -0.4059 3.0799 -0.1260 C 0 0 0 0 0 0 -0.9884 3.7692 1.1016 C 0 0 0 0 0 0 -0.3227 4.6267 1.6776 O 0 0 0 0 0 0 -2.2008 3.3515 1.4978 N 0 0 0 0 0 0 -2.8914 3.6715 2.6985 C 0 0 0 0 0 0 -2.8818 4.9921 3.2073 C 0 0 0 0 0 0 -3.5943 5.3148 4.3761 C 0 0 0 0 0 0 -4.3362 4.3247 5.0426 C 0 0 0 0 0 0 -4.3596 3.0094 4.5422 C 0 0 0 0 0 0 -3.6358 2.6617 3.3766 C 0 0 0 0 0 0 -3.6886 1.2396 2.8768 C 0 0 0 0 0 0 -3.6860 0.9659 1.6804 O 0 0 0 0 0 0 -3.6577 0.2887 3.8021 N 0 0 0 0 0 0 1.5322 1.7755 1.7094 N 0 0 0 0 0 0 -3.3453 -0.9807 -0.2707 H 0 0 0 0 0 0 -3.9496 -0.8676 -1.9281 H 0 0 0 0 0 0 -2.3800 -1.6176 -1.6122 H 0 0 0 0 0 0 0.5699 3.5021 -0.3682 H 0 0 0 0 0 0 -1.0497 3.2416 -0.9894 H 0 0 0 0 0 0 -2.5955 2.5698 0.9856 H 0 0 0 0 0 0 -2.3317 5.7732 2.7019 H 0 0 0 0 0 0 -3.5769 6.3268 4.7539 H 0 0 0 0 0 0 -4.8934 4.5771 5.9336 H 0 0 0 0 0 0 -4.9531 2.2686 5.0576 H 0 0 0 0 0 0 -3.5776 0.5385 4.7735 H 0 0 0 0 0 0 -3.6344 -0.6708 3.4960 H 0 0 0 0 0 0 1.4729 2.7823 1.7888 H 0 0 0 0 0 0 2.1057 1.2963 2.3868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01921847 > -60.5389 > 0.000153649 > 1 > ZINC01921847-536 $$$$ ZINC01923743 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.0338 2.7926 0.1682 C 0 0 0 0 0 0 3.7060 1.4924 0.0486 C 0 0 0 0 0 0 2.3515 1.0161 0.0198 C 0 0 0 0 0 0 1.2722 1.7354 0.0560 N 0 0 0 0 0 0 0.0734 1.1498 0.0296 N 0 0 0 0 0 0 -1.1088 1.7934 0.0736 C 0 0 0 0 0 0 -1.1945 3.2028 0.1310 C 0 0 0 0 0 0 -2.4507 3.8400 0.1736 C 0 0 0 0 0 0 -3.6407 3.0768 0.1506 C 0 0 0 0 0 0 -3.5510 1.6693 0.1113 C 0 0 0 0 0 0 -2.2949 1.0325 0.0672 C 0 0 0 0 0 0 -4.9872 3.7363 0.2089 C 0 0 0 0 0 0 -5.9515 3.2068 0.7471 O 0 0 0 0 0 0 -5.0963 4.8977 -0.4226 N 0 0 0 0 0 0 2.4901 -0.4724 -0.0540 C 0 0 0 0 0 0 1.5264 -1.2481 -0.1057 O 0 0 0 0 0 0 3.8262 -0.7671 -0.0794 N 0 0 0 0 0 0 4.5589 0.4266 -0.0187 N 0 0 0 0 0 0 4.4384 -1.9959 -0.1125 C 0 0 0 0 0 0 3.8431 -3.5120 0.2134 S 0 0 0 0 0 0 5.7420 -1.8961 -0.4412 N 0 0 0 0 0 0 3.2755 3.5628 0.2308 H 0 0 0 0 0 0 5.0639 3.1164 0.2007 H 0 0 0 0 0 0 0.0366 0.1289 -0.0158 H 0 0 0 0 0 0 -0.2983 3.8050 0.1492 H 0 0 0 0 0 0 -2.4887 4.9169 0.2392 H 0 0 0 0 0 0 -4.4535 1.0741 0.1139 H 0 0 0 0 0 0 -2.2538 -0.0466 0.0327 H 0 0 0 0 0 0 -4.3054 5.2728 -0.9171 H 0 0 0 0 0 0 -5.9974 5.3459 -0.4285 H 0 0 0 0 0 0 5.3190 0.4122 0.6472 H 0 0 0 0 0 0 6.1008 -1.0240 -0.7954 H 0 0 0 0 0 0 6.2663 -2.7571 -0.5033 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01923743 > 39.6438 > 0.000107596 > 1 > ZINC01923743-537 $$$$ ZINC01952841 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.2320 1.5245 0.1769 C 0 0 0 0 0 0 -0.7531 1.5860 1.3039 C 0 0 0 0 0 0 -2.1191 1.5016 1.2271 C 0 0 0 0 0 0 -2.7389 1.5924 2.8393 S 0 0 0 0 0 0 -1.2236 1.7786 3.5260 N 0 0 0 0 0 0 -0.2877 1.7529 2.6207 N 0 0 0 0 0 0 -3.0521 1.3118 0.0982 C 0 0 0 0 0 0 -2.6526 0.8378 -0.9649 O 0 0 0 0 0 0 -4.3162 1.7328 0.2713 N 0 0 0 0 0 0 -5.2750 1.6332 -0.6794 N 0 0 0 0 0 0 -6.4495 2.0732 -0.3989 C 0 0 0 0 0 0 -7.5720 2.0179 -1.3582 C 0 0 0 0 0 0 -8.8218 2.5295 -0.9309 C 0 0 0 0 0 0 -9.9451 2.5153 -1.7838 C 0 0 0 0 0 0 -9.8239 1.9853 -3.0787 C 0 0 0 0 0 0 -8.5937 1.4760 -3.5144 C 0 0 0 0 0 0 -7.4669 1.4841 -2.6752 C 0 0 0 0 0 0 -6.3121 0.9624 -3.1994 O 0 0 0 0 0 0 -8.4720 0.9616 -4.7688 O 0 0 0 0 0 0 -10.8715 1.9459 -3.9424 O 0 0 0 0 0 0 0.2041 0.5510 -0.3129 H 0 0 0 0 0 0 1.2522 1.6906 0.5236 H 0 0 0 0 0 0 0.0127 2.2788 -0.5786 H 0 0 0 0 0 0 -4.5897 2.1496 1.1478 H 0 0 0 0 0 0 -6.6466 2.5091 0.5821 H 0 0 0 0 0 0 -8.9342 2.9412 0.0617 H 0 0 0 0 0 0 -10.8946 2.9078 -1.4492 H 0 0 0 0 0 0 -5.5955 1.0032 -2.5715 H 0 0 0 0 0 0 -7.5631 0.6846 -4.8312 H 0 0 0 0 0 0 -10.5388 1.5476 -4.7398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01952841 > -6.69233 > 5.30385e-05 > 1 > ZINC01952841-538 $$$$ ZINC01957838 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 1.1250 0.6939 6.7718 C 0 0 0 0 0 0 1.2040 -0.6973 7.0309 C 0 0 0 0 0 0 1.5849 -1.6003 6.0125 C 0 0 0 0 0 0 1.8790 -1.0647 4.7469 C 0 0 0 0 0 0 1.8050 0.2961 4.4843 C 0 0 0 0 0 0 1.4265 1.2060 5.4887 C 0 0 0 0 0 0 2.1709 0.5157 3.0834 C 0 0 0 0 0 0 2.2143 1.6550 2.5093 N 0 0 0 0 0 0 2.5681 1.7677 1.1622 N 0 0 0 0 0 0 3.7344 2.1826 0.6444 C 0 0 0 0 0 0 3.7736 2.2054 -0.6840 N 0 0 0 0 0 0 2.5197 1.7717 -1.0811 N 0 0 0 0 0 0 1.8452 1.5254 0.0475 C 0 0 0 0 0 0 0.1283 0.9481 0.0848 S 0 0 0 0 0 0 4.7658 2.5576 1.4795 N 0 0 0 0 0 0 2.4636 -0.8901 2.5630 C 0 0 0 0 0 0 2.8029 -1.1985 1.4230 O 0 0 0 0 0 0 2.2730 -1.7351 3.5862 N 0 0 0 0 0 0 0.8306 1.3703 7.5621 H 0 0 0 0 0 0 0.9695 -1.0714 8.0175 H 0 0 0 0 0 0 1.6452 -2.6616 6.2068 H 0 0 0 0 0 0 1.3676 2.2650 5.2803 H 0 0 0 0 0 0 0.0440 0.8040 -1.2402 H 0 0 0 0 0 0 5.5822 2.9933 1.0811 H 0 0 0 0 0 0 4.5838 2.6888 2.4608 H 0 0 0 0 0 0 2.3935 -2.7335 3.5249 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 M END > ZINC01957838 > 19.728 > 4.80079e-05 > 1 > ZINC01957838-539 $$$$ ZINC01958603 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.2748 3.9144 0.7823 C 0 0 0 0 0 0 6.0258 3.2493 0.6677 O 0 0 0 0 0 0 4.9300 3.9782 0.2550 C 0 0 0 0 0 0 4.9798 5.3532 -0.0886 C 0 0 0 0 0 0 3.8163 6.0293 -0.5033 C 0 0 0 0 0 0 2.5913 5.3430 -0.5808 C 0 0 0 0 0 0 2.5356 3.9785 -0.2408 C 0 0 0 0 0 0 3.6969 3.2931 0.1764 C 0 0 0 0 0 0 3.6718 1.9548 0.5174 O 0 0 0 0 0 0 2.5026 1.2133 0.4297 C 0 0 0 0 0 0 2.7577 -0.0223 0.7301 N 0 0 0 0 0 0 1.8316 -1.0169 0.7692 N 0 0 0 0 0 0 2.1129 -2.3374 0.8435 C 0 0 0 0 0 0 0.9759 -3.5304 0.8465 S 0 0 0 0 0 0 3.4293 -2.5941 0.9076 N 0 0 0 0 0 0 1.2513 1.9111 0.0070 C 0 0 0 0 0 0 1.2942 3.2212 -0.3080 C 0 0 0 0 0 0 0.0021 1.1547 -0.0577 C 0 0 0 0 0 0 -0.4396 0.3866 0.7867 O 0 0 0 0 0 0 -0.7131 1.4074 -1.1494 N 0 0 0 0 0 0 7.6084 4.3053 -0.1799 H 0 0 0 0 0 0 7.2291 4.7274 1.5082 H 0 0 0 0 0 0 8.0280 3.2067 1.1285 H 0 0 0 0 0 0 5.9006 5.9138 -0.0423 H 0 0 0 0 0 0 3.8650 7.0774 -0.7618 H 0 0 0 0 0 0 1.7011 5.8664 -0.8985 H 0 0 0 0 0 0 0.8519 -0.7175 0.7595 H 0 0 0 0 0 0 4.0652 -1.8115 0.9164 H 0 0 0 0 0 0 3.7342 -3.5521 0.9740 H 0 0 0 0 0 0 0.4008 3.7566 -0.5962 H 0 0 0 0 0 0 -0.3642 2.0265 -1.8621 H 0 0 0 0 0 0 -1.5963 0.9305 -1.2513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01958603 > -27.0985 > 8.21994e-05 > 1 > ZINC01958603-540 $$$$ ZINC01994152 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.3669 -0.7311 -0.0379 C 0 0 0 0 0 0 0.1052 -0.1049 -0.0155 C 0 0 0 0 0 0 0.0065 1.2978 0.0130 C 0 0 0 0 0 0 1.1871 2.0837 -0.0064 C 0 0 0 0 0 0 2.4456 1.4537 -0.0170 C 0 0 0 0 0 0 2.5530 0.0438 -0.0340 C 0 0 0 0 0 0 3.9102 -0.5769 -0.0514 C 0 0 0 0 0 0 4.9462 0.0897 -0.0549 O 0 0 0 0 0 0 3.9776 -2.1077 -0.0649 C 0 0 0 0 0 0 5.6778 -2.7669 -0.0788 S 0 0 0 0 0 0 5.2808 -4.4752 -0.0921 C 0 0 0 0 0 0 6.2365 -5.4113 -0.1052 N 0 0 0 0 0 0 7.2301 -5.2646 -0.1088 H 0 0 0 0 0 0 5.5343 -6.5454 -0.1118 C 0 0 0 0 0 0 4.2175 -6.3660 -0.1037 N 0 0 0 0 0 0 4.0470 -4.9925 -0.0906 N 0 0 0 0 0 0 6.1646 -7.7697 -0.1258 N 0 0 0 0 0 0 1.1309 3.4586 -0.0059 O 0 0 0 0 0 0 -0.1417 3.9950 -0.3493 C 0 0 0 0 0 0 -1.2385 3.2505 0.4277 C 0 0 0 0 0 0 -1.2407 1.8781 0.0503 O 0 0 0 0 0 0 1.3953 -1.8108 -0.0542 H 0 0 0 0 0 0 -0.7951 -0.7019 -0.0115 H 0 0 0 0 0 0 3.3359 2.0673 -0.0206 H 0 0 0 0 0 0 3.4602 -2.4904 0.8148 H 0 0 0 0 0 0 3.4518 -2.4751 -0.9461 H 0 0 0 0 0 0 7.1644 -7.8921 -0.1319 H 0 0 0 0 0 0 5.5992 -8.6071 -0.1305 H 0 0 0 0 0 0 -0.1552 5.0569 -0.1035 H 0 0 0 0 0 0 -0.3020 3.9097 -1.4251 H 0 0 0 0 0 0 -1.0797 3.3389 1.5035 H 0 0 0 0 0 0 -2.2169 3.6784 0.2090 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01994152 > -22.1692 > 0.000105243 > 1 > ZINC01994152-541 $$$$ ZINC01994153 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4046 0.7457 0.6302 C 0 0 0 0 0 0 1.2150 1.6959 0.6181 C 0 0 0 0 0 0 1.3773 2.8626 0.9637 O 0 0 0 0 0 0 0.0440 1.1609 0.2315 N 0 0 0 0 0 0 -1.2336 1.7743 0.1114 C 0 0 0 0 0 0 -1.4342 3.1733 0.0402 C 0 0 0 0 0 0 -2.7320 3.7045 -0.0952 C 0 0 0 0 0 0 -3.8575 2.8493 -0.1694 C 0 0 0 0 0 0 -3.6505 1.4528 -0.1095 C 0 0 0 0 0 0 -2.3534 0.9216 0.0257 C 0 0 0 0 0 0 -5.2490 3.3729 -0.3116 C 0 0 0 0 0 0 -6.2311 2.6321 -0.3867 O 0 0 0 0 0 0 -5.4230 4.8944 -0.3640 C 0 0 0 0 0 0 -7.1602 5.4264 -0.5234 S 0 0 0 0 0 0 -6.8879 7.1588 -0.5585 C 0 0 0 0 0 0 -7.9063 8.0208 -0.6565 N 0 0 0 0 0 0 -8.8843 7.8009 -0.7176 H 0 0 0 0 0 0 -7.2894 9.2034 -0.6508 C 0 0 0 0 0 0 -5.9664 9.1226 -0.5565 N 0 0 0 0 0 0 -5.6976 7.7661 -0.4950 N 0 0 0 0 0 0 -8.0048 10.3770 -0.7374 N 0 0 0 0 0 0 2.5714 0.3259 -0.3616 H 0 0 0 0 0 0 3.3093 1.2759 0.9300 H 0 0 0 0 0 0 2.2387 -0.0672 1.3369 H 0 0 0 0 0 0 0.0682 0.1730 0.0396 H 0 0 0 0 0 0 -0.6050 3.8640 0.0807 H 0 0 0 0 0 0 -2.8329 4.7789 -0.1416 H 0 0 0 0 0 0 -4.4934 0.7775 -0.1668 H 0 0 0 0 0 0 -2.2322 -0.1510 0.0696 H 0 0 0 0 0 0 -5.0042 5.3291 0.5436 H 0 0 0 0 0 0 -4.8570 5.2835 -1.2103 H 0 0 0 0 0 0 -9.0084 10.4251 -0.8065 H 0 0 0 0 0 0 -7.5021 11.2534 -0.7286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01994153 > -32.5894 > 8.46942e-05 > 1 > ZINC01994153-542 $$$$ ZINC02016759 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.0124 1.0492 0.0073 C 0 0 0 0 0 0 -1.2232 1.7397 0.1857 C 0 0 0 0 0 0 -1.2412 3.1480 0.1923 C 0 0 0 0 0 0 -0.0510 3.9005 0.0225 C 0 0 0 0 0 0 1.1592 3.1824 -0.1551 C 0 0 0 0 0 0 1.1793 1.7741 -0.1635 C 0 0 0 0 0 0 -0.0695 5.2649 0.0298 N 0 0 0 0 0 0 -1.2980 6.0611 0.1213 C 0 0 0 0 0 0 -1.8146 6.1904 1.5628 C 0 0 0 0 0 0 -0.9649 7.0563 2.2993 O 0 0 0 0 0 0 -1.2682 7.3245 3.5633 C 0 0 0 0 0 0 -2.2481 6.9132 4.1724 O 0 0 0 0 0 0 -0.3065 8.1451 4.0775 N 0 0 0 0 0 0 1.1371 6.0950 -0.0530 C 0 0 0 0 0 0 1.6498 6.2537 -1.4930 C 0 0 0 0 0 0 0.7769 7.1044 -2.2202 O 0 0 0 0 0 0 1.0730 7.3946 -3.4810 C 0 0 0 0 0 0 2.0636 7.0168 -4.0943 O 0 0 0 0 0 0 0.0894 8.1945 -3.9865 N 0 0 0 0 0 0 0.0023 -0.0314 0.0016 H 0 0 0 0 0 0 -2.1431 1.1895 0.3192 H 0 0 0 0 0 0 -2.1959 3.6270 0.3371 H 0 0 0 0 0 0 2.1005 3.6886 -0.2947 H 0 0 0 0 0 0 2.1137 1.2505 -0.3027 H 0 0 0 0 0 0 -1.1468 7.0560 -0.2997 H 0 0 0 0 0 0 -2.0656 5.6110 -0.5084 H 0 0 0 0 0 0 -2.8222 6.6086 1.5523 H 0 0 0 0 0 0 -1.8738 5.2158 2.0490 H 0 0 0 0 0 0 0.4580 8.4057 3.4790 H 0 0 0 0 0 0 -0.4088 8.4244 5.0390 H 0 0 0 0 0 0 0.9590 7.0809 0.3786 H 0 0 0 0 0 0 1.9166 5.6591 0.5719 H 0 0 0 0 0 0 2.6457 6.6987 -1.4778 H 0 0 0 0 0 0 1.7351 5.2864 -1.9897 H 0 0 0 0 0 0 -0.6819 8.4277 -3.3855 H 0 0 0 0 0 0 0.1842 8.4872 -4.9449 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02016759 > -78.4444 > 0.000125497 > 1 > ZINC02016759-543 $$$$ ZINC02021064 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.1762 7.0713 0.0692 C 0 0 0 0 0 0 3.3397 6.0920 1.0658 C 0 0 0 0 0 0 2.5140 4.9430 1.0977 C 0 0 0 0 0 0 1.4999 4.7929 0.1087 C 0 0 0 0 0 0 1.3408 5.7874 -0.8803 C 0 0 0 0 0 0 2.1756 6.9180 -0.9055 C 0 0 0 0 0 0 2.0127 7.8450 -1.8553 N 0 0 0 0 0 0 0.6083 3.6408 0.0805 C 0 0 0 0 0 0 -0.7570 3.5365 0.0534 C 0 0 0 0 0 0 -1.0556 2.1446 0.0351 C 0 0 0 0 0 0 0.1631 1.5247 0.0373 C 0 0 0 0 0 0 1.1915 2.4109 0.0399 O 0 0 0 0 0 0 0.3715 0.1102 0.0308 N 0 3 0 0 0 0 -0.6137 -0.6210 0.0108 O 0 0 0 0 0 0 1.5277 -0.2969 0.0374 O 0 5 0 0 0 0 2.6920 3.9380 2.2077 C 0 0 0 0 0 0 1.7275 3.4128 2.7665 O 0 0 0 0 0 0 3.9604 3.6191 2.4900 N 0 0 0 0 0 0 4.2594 2.6792 3.4756 N 0 0 0 0 0 0 3.8161 7.9412 0.0691 H 0 0 0 0 0 0 4.0958 6.2453 1.8220 H 0 0 0 0 0 0 0.5708 5.6740 -1.6304 H 0 0 0 0 0 0 1.3651 7.7055 -2.6161 H 0 0 0 0 0 0 2.6531 8.6194 -1.9466 H 0 0 0 0 0 0 -1.4457 4.3678 0.0659 H 0 0 0 0 0 0 -2.0197 1.6576 0.0282 H 0 0 0 0 0 0 4.7121 4.0455 1.9683 H 0 0 0 0 0 0 3.4745 2.6572 4.1279 H 0 0 0 0 0 0 4.3121 1.7570 3.0463 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02021064 > -11.4266 > 0.00014728 > 1 > ZINC02021064-544 $$$$ ZINC02026397 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.9859 -2.3027 0.1975 C 0 0 0 0 0 0 -1.2044 -0.9123 0.1015 C 0 0 0 0 0 0 -0.1267 -0.0053 0.0106 C 0 0 0 0 0 0 1.1930 -0.5461 0.0244 C 0 0 0 0 0 0 1.4195 -1.9324 0.1191 C 0 0 0 0 0 0 0.3291 -2.8239 0.1923 C 0 0 0 0 0 0 0.5918 -4.2986 0.3117 C 0 0 0 0 0 0 1.6294 -4.7142 0.8225 O 0 0 0 0 0 0 -0.3287 -5.1000 -0.2274 N 0 0 0 0 0 0 -0.2797 -6.5519 -0.2528 C 0 0 0 0 0 0 -1.7059 -7.0989 -0.1154 C 0 0 0 0 0 0 -2.5619 -6.4143 -1.0162 O 0 0 0 0 0 0 2.3676 0.7624 -0.0878 S 0 0 0 0 0 0 1.0160 1.8949 -0.1471 C 0 0 0 0 0 0 -0.2113 1.3814 -0.0855 N 0 0 0 0 0 0 1.2389 3.2503 -0.2511 N 0 0 0 0 0 0 -1.8371 -2.9634 0.2824 H 0 0 0 0 0 0 -2.2087 -0.5177 0.1024 H 0 0 0 0 0 0 2.4290 -2.3194 0.1390 H 0 0 0 0 0 0 -1.1395 -4.7013 -0.6781 H 0 0 0 0 0 0 0.1589 -6.8647 -1.2011 H 0 0 0 0 0 0 0.3561 -6.9495 0.5410 H 0 0 0 0 0 0 -1.7235 -8.1703 -0.3212 H 0 0 0 0 0 0 -2.0709 -6.9588 0.9036 H 0 0 0 0 0 0 -3.4201 -6.8129 -0.9845 H 0 0 0 0 0 0 0.4656 3.8880 -0.1384 H 0 0 0 0 0 0 2.1668 3.6279 -0.1338 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02026397 > -31.6835 > 9.61582e-05 > 1 > ZINC02026397-545 $$$$ ZINC02026849 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -1.7330 3.1462 -0.6054 C 0 0 0 0 0 0 -3.0597 3.5420 -0.3415 C 0 0 0 0 0 0 -3.9435 2.6453 0.2868 C 0 0 0 0 0 0 -3.5132 1.3581 0.6551 C 0 0 0 0 0 0 -2.1872 0.9626 0.3896 C 0 0 0 0 0 0 -1.2857 1.8528 -0.2350 C 0 0 0 0 0 0 0.0297 1.3768 -0.4748 N 0 0 0 0 0 0 1.1535 2.0858 -0.8623 C 0 0 0 0 0 0 1.2497 3.2914 -1.0825 O 0 0 0 0 0 0 2.1667 1.2223 -0.9506 O 0 0 0 0 0 0 3.4369 1.6898 -1.3761 C 0 0 0 0 0 0 4.4439 0.5352 -1.3664 C 0 0 0 0 0 0 3.9694 -0.7254 -2.5350 Cl 0 0 0 0 0 0 -5.6272 3.1371 0.6470 S 0 0 0 0 0 0 -5.7914 4.5561 0.3064 O 0 0 0 0 0 0 -6.5544 2.1157 0.1446 O 0 0 0 0 0 0 -5.6837 3.0529 2.3426 N 0 0 0 0 0 0 -1.0836 3.8527 -1.0997 H 0 0 0 0 0 0 -3.4021 4.5272 -0.6231 H 0 0 0 0 0 0 -4.2086 0.6851 1.1357 H 0 0 0 0 0 0 -1.8699 -0.0302 0.6741 H 0 0 0 0 0 0 0.2055 0.3962 -0.3252 H 0 0 0 0 0 0 3.3598 2.1164 -2.3774 H 0 0 0 0 0 0 3.7759 2.4836 -0.7087 H 0 0 0 0 0 0 5.4380 0.8854 -1.6445 H 0 0 0 0 0 0 4.5115 0.0747 -0.3807 H 0 0 0 0 0 0 -5.1821 3.8525 2.7220 H 0 0 0 0 0 0 -6.6609 3.0782 2.6250 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC02026849 > -35.607 > 0.00010122 > 1 > ZINC02026849-546 $$$$ ZINC02050041 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0788 5.4881 -0.0496 C 0 0 0 0 0 0 -1.1186 6.2286 0.0368 C 0 0 0 0 0 0 -2.3510 5.5502 0.1310 C 0 0 0 0 0 0 -2.3896 4.1459 0.1376 C 0 0 0 0 0 0 -1.1947 3.3952 0.0498 C 0 0 0 0 0 0 0.0494 4.0742 -0.0453 C 0 0 0 0 0 0 1.2003 3.3511 -0.1270 N 0 3 0 0 0 0 1.1703 1.9910 -0.1299 C 0 0 0 0 0 0 -0.0718 1.3026 -0.0293 C 0 0 0 0 0 0 -1.2260 2.0320 0.0604 N 0 3 0 0 0 0 -2.3471 1.4479 0.1556 O 0 5 0 0 0 0 -0.1199 -0.1618 -0.0198 C 0 0 0 0 0 0 -0.1454 -1.3219 -0.0101 N 0 0 0 0 0 0 2.3815 1.4101 -0.2384 N 0 0 0 0 0 0 2.3227 3.9453 -0.1862 O 0 5 0 0 0 0 -3.5048 6.2551 0.2183 F 0 0 0 0 0 0 -1.1235 7.5731 0.0363 N 0 0 0 0 0 0 -0.0008 8.4788 0.2045 C 0 0 0 0 0 0 -0.4877 9.9239 0.0536 C 0 0 0 0 0 0 -1.5570 10.1295 0.9596 O 0 0 0 0 0 0 1.0293 5.9952 -0.1216 H 0 0 0 0 0 0 -3.3459 3.6492 0.2118 H 0 0 0 0 0 0 2.5869 0.5365 0.2214 H 0 0 0 0 0 0 3.0961 2.1340 -0.1750 H 0 0 0 0 0 0 -2.0055 8.0250 0.2719 H 0 0 0 0 0 0 0.4404 8.3300 1.1915 H 0 0 0 0 0 0 0.7729 8.2678 -0.5353 H 0 0 0 0 0 0 0.3217 10.6244 0.2650 H 0 0 0 0 0 0 -0.8272 10.1139 -0.9661 H 0 0 0 0 0 0 -1.8531 11.0246 0.8846 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 3 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M CHG 4 7 1 10 1 11 -1 15 -1 M END > ZINC02050041 > 33.2392 > 0.000133901 > 1 > ZINC02050041-547 $$$$ ZINC02056831 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.0164 1.1430 0.3725 C 0 0 0 0 0 0 0.1812 -0.1537 -0.1390 C 0 0 0 0 0 0 1.4771 -0.5848 -0.4834 C 0 0 0 0 0 0 2.5816 0.2778 -0.3174 C 0 0 0 0 0 0 2.3842 1.5787 0.2071 C 0 0 0 0 0 0 1.0826 2.0068 0.5454 C 0 0 0 0 0 0 3.5095 2.4768 0.4254 C 0 0 0 0 0 0 4.4934 2.2649 1.3097 N 0 0 0 0 0 0 5.4422 3.2770 1.2854 N 0 0 0 0 0 0 5.1427 4.2126 0.3839 C 0 0 0 0 0 0 3.6547 3.9590 -0.5104 S 0 0 0 0 0 0 5.9335 5.3207 0.1629 N 0 0 0 0 0 0 3.9075 -0.1776 -0.7113 C 0 0 0 0 0 0 4.6240 0.3415 -1.7173 N 0 0 0 0 0 0 5.8595 -0.2760 -1.8494 N 0 0 0 0 0 0 6.0319 -1.2346 -0.9388 C 0 0 0 0 0 0 4.6872 -1.4926 0.1583 S 0 0 0 0 0 0 7.1814 -1.9923 -0.8568 N 0 0 0 0 0 0 -1.0109 1.4741 0.6366 H 0 0 0 0 0 0 -0.6621 -0.8167 -0.2715 H 0 0 0 0 0 0 1.6232 -1.5768 -0.8869 H 0 0 0 0 0 0 0.9285 2.9973 0.9495 H 0 0 0 0 0 0 6.8685 5.2793 0.5388 H 0 0 0 0 0 0 5.8391 5.8017 -0.7177 H 0 0 0 0 0 0 7.9821 -1.6373 -1.3570 H 0 0 0 0 0 0 7.3829 -2.4539 0.0161 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC02056831 > -9.29501 > 8.26628e-05 > 1 > ZINC02056831-548 $$$$ ZINC02077950 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8008 4.2055 0.9869 C 0 0 0 0 0 0 0.0852 3.5067 1.8286 C 0 0 0 0 0 0 0.1809 2.1034 1.7425 C 0 0 0 0 0 0 -0.6066 1.3849 0.8158 C 0 0 0 0 0 0 -1.4932 2.0967 -0.0252 C 0 0 0 0 0 0 -1.5902 3.4998 0.0593 C 0 0 0 0 0 0 -0.4946 -0.0876 0.7411 C 0 0 0 0 0 0 -1.1454 -0.8181 -0.0697 N 0 0 0 0 0 0 -0.9785 -2.2078 -0.0596 C 0 0 0 0 0 0 -2.0869 -2.9898 0.0861 C 0 0 0 0 0 0 -2.0022 -4.3645 0.0845 N 0 0 0 0 0 0 -2.8123 -4.9441 0.2254 H 0 0 0 0 0 0 -0.7935 -5.0259 -0.0874 C 0 0 0 0 0 0 -0.7300 -6.2491 -0.0875 O 0 0 0 0 0 0 0.3321 -4.2371 -0.2551 N 0 0 0 0 0 0 1.2146 -4.7027 -0.3873 H 0 0 0 0 0 0 0.3433 -2.8453 -0.2574 C 0 0 0 0 0 0 1.4176 -2.2619 -0.4065 O 0 0 0 0 0 0 -3.3394 -2.4265 0.2579 N 0 0 0 0 0 0 -4.5727 -2.9236 -0.3183 C 0 0 0 0 0 0 -5.6110 -1.7974 -0.3428 C 0 0 0 0 0 0 -5.0563 -0.6899 -1.0283 O 0 0 0 0 0 0 -0.8736 5.2817 1.0510 H 0 0 0 0 0 0 0.6933 4.0472 2.5396 H 0 0 0 0 0 0 0.8672 1.5802 2.3931 H 0 0 0 0 0 0 -2.1031 1.5642 -0.7422 H 0 0 0 0 0 0 -2.2695 4.0328 -0.5900 H 0 0 0 0 0 0 0.2023 -0.5417 1.4524 H 0 0 0 0 0 0 -3.2920 -1.4177 0.1161 H 0 0 0 0 0 0 -4.3800 -3.2801 -1.3317 H 0 0 0 0 0 0 -4.9407 -3.7693 0.2633 H 0 0 0 0 0 0 -6.5220 -2.1280 -0.8439 H 0 0 0 0 0 0 -5.8836 -1.5022 0.6719 H 0 0 0 0 0 0 -5.6943 0.0077 -1.0534 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC02077950 > -23.582 > 9.29332e-05 > 1 > ZINC02077950-549 $$$$ ZINC02159752 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.7069 4.3676 0.2334 C 0 0 0 0 0 0 0.6062 3.9809 0.5723 C 0 0 0 0 0 0 0.9817 2.6242 0.4976 C 0 0 0 0 0 0 0.0413 1.6641 0.0753 C 0 0 0 0 0 0 -1.2744 2.0439 -0.2550 C 0 0 0 0 0 0 -1.6472 3.4013 -0.1794 C 0 0 0 0 0 0 0.5004 -0.0650 0.0321 S 0 0 0 0 0 0 -0.3855 -0.7643 -0.9092 O 0 0 0 0 0 0 1.9583 -0.1615 -0.1263 O 0 0 0 0 0 0 0.1003 -0.6795 1.7034 C 0 0 0 0 0 0 0.4460 -2.1634 1.8051 C 0 0 0 0 0 0 0.0613 -2.8061 3.4571 S 0 0 0 0 0 0 0.5755 -4.5427 3.2305 C 0 0 0 0 0 0 0.3960 -5.4392 4.4589 C 0 0 0 0 0 0 0.7635 -6.6120 4.4187 O 0 0 0 0 0 0 -0.1672 -4.9023 5.5494 N 0 0 0 0 0 0 -0.3743 -5.6647 6.6979 N 0 0 0 0 0 0 -0.9931 5.4088 0.2886 H 0 0 0 0 0 0 1.3250 4.7242 0.8871 H 0 0 0 0 0 0 1.9852 2.3145 0.7529 H 0 0 0 0 0 0 -1.9849 1.2933 -0.5715 H 0 0 0 0 0 0 -2.6525 3.7011 -0.4397 H 0 0 0 0 0 0 0.6703 -0.0883 2.4172 H 0 0 0 0 0 0 -0.9603 -0.5056 1.8734 H 0 0 0 0 0 0 -0.1114 -2.7291 1.0567 H 0 0 0 0 0 0 1.5058 -2.3158 1.5941 H 0 0 0 0 0 0 0.0088 -4.9774 2.4068 H 0 0 0 0 0 0 1.6264 -4.5676 2.9412 H 0 0 0 0 0 0 -0.4610 -3.9335 5.5328 H 0 0 0 0 0 0 -0.4185 -6.6440 6.4124 H 0 0 0 0 0 0 0.4361 -5.5718 7.3076 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02159752 > -15.6931 > 3.89152e-05 > 1 > ZINC02159752-550 $$$$ ZINC02215932 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 2.8531 -3.2300 -0.0212 C 0 0 0 0 0 0 1.8013 -1.7519 -0.0510 S 0 0 0 0 0 0 2.8944 -0.3606 -0.0261 C 0 0 0 0 0 0 2.4166 0.9707 -0.0071 C 0 0 0 0 0 0 1.1171 1.6127 -0.0001 C 0 0 0 0 0 0 1.1939 2.9749 0.0195 C 0 0 0 0 0 0 -0.0094 3.7389 0.0281 C 0 0 0 0 0 0 -1.2202 3.1366 0.0171 C 0 0 0 0 0 0 -1.3357 1.6687 -0.0043 C 0 0 0 0 0 0 -2.4037 1.0674 -0.0154 O 0 0 0 0 0 0 -0.1646 0.9897 -0.0116 N 0 0 0 0 0 0 -0.2228 -0.0196 -0.0258 H 0 0 0 0 0 0 0.1350 5.0724 0.0474 O 0 0 0 0 0 0 2.8170 3.5988 0.0313 S 0 0 0 0 0 0 3.4611 1.9508 0.0093 C 0 0 0 0 0 0 4.8011 1.6897 0.0075 N 0 0 0 0 0 0 5.0547 0.3917 -0.0069 C 0 0 0 0 0 0 4.2164 -0.6305 -0.0287 N 0 0 0 0 0 0 6.3696 0.0603 -0.0020 N 0 0 0 0 0 0 2.2413 -4.1315 -0.0280 H 0 0 0 0 0 0 3.5078 -3.2470 -0.8927 H 0 0 0 0 0 0 3.4725 -3.2360 0.8759 H 0 0 0 0 0 0 -2.1301 3.7172 0.0236 H 0 0 0 0 0 0 -0.7259 5.4617 0.0521 H 0 0 0 0 0 0 6.6194 -0.8934 -0.2056 H 0 0 0 0 0 0 7.0407 0.7922 -0.1711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC02215932 > -59.6574 > 0.000161843 > 1 > ZINC02215932-551 $$$$ ZINC02215932 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 2.9025 -3.2543 -0.0129 C 0 0 0 0 0 0 1.8206 -1.8000 -0.0654 S 0 0 0 0 0 0 2.8809 -0.3828 -0.0298 C 0 0 0 0 0 0 2.3986 0.9464 -0.0070 C 0 0 0 0 0 0 1.0674 1.5735 -0.0017 C 0 0 0 0 0 0 1.1712 3.0021 0.0253 C 0 0 0 0 0 0 0.0067 3.7820 0.0346 C 0 0 0 0 0 0 -1.2369 3.1355 0.0168 C 0 0 0 0 0 0 -1.2469 1.7304 -0.0098 C 0 0 0 0 0 0 -2.4385 1.0754 -0.0278 O 0 0 0 0 0 0 -0.1319 0.9753 -0.0190 N 0 0 0 0 0 0 -3.1860 1.6469 -0.0149 H 0 0 0 0 0 0 0.0861 5.1451 0.0602 O 0 0 0 0 0 0 2.8381 3.5678 0.0435 S 0 0 0 0 0 0 3.4389 1.9188 0.0164 C 0 0 0 0 0 0 4.7765 1.6568 0.0174 N 0 0 0 0 0 0 5.0327 0.3661 0.0012 C 0 0 0 0 0 0 4.2037 -0.6536 -0.0301 N 0 0 0 0 0 0 6.3474 0.0472 0.0075 N 0 0 0 0 0 0 2.3093 -4.1679 -0.0214 H 0 0 0 0 0 0 3.5680 -3.2612 -0.8762 H 0 0 0 0 0 0 3.5100 -3.2397 0.8921 H 0 0 0 0 0 0 -2.1572 3.6978 0.0230 H 0 0 0 0 0 0 -0.7504 5.5809 0.0680 H 0 0 0 0 0 0 6.5908 -0.8919 -0.2565 H 0 0 0 0 0 0 6.9886 0.7942 -0.2005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC02215932 > -140.815 > 0.000133786 > 1 > ZINC02215932-552 $$$$ ZINC02215932 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 2.9025 -3.2543 -0.0129 C 0 0 0 0 0 0 1.8206 -1.8000 -0.0654 S 0 0 0 0 0 0 2.8809 -0.3828 -0.0298 C 0 0 0 0 0 0 2.3986 0.9464 -0.0070 C 0 0 0 0 0 0 1.0674 1.5735 -0.0017 C 0 0 0 0 0 0 1.1712 3.0021 0.0253 C 0 0 0 0 0 0 0.0067 3.7820 0.0346 C 0 0 0 0 0 0 -1.2369 3.1355 0.0168 C 0 0 0 0 0 0 -1.2469 1.7304 -0.0098 C 0 0 0 0 0 0 -2.4385 1.0754 -0.0278 O 0 0 0 0 0 0 -0.1319 0.9753 -0.0190 N 0 0 0 0 0 0 -3.1860 1.6469 -0.0149 H 0 0 0 0 0 0 0.0861 5.1451 0.0602 O 0 0 0 0 0 0 2.8381 3.5678 0.0435 S 0 0 0 0 0 0 3.4389 1.9188 0.0164 C 0 0 0 0 0 0 4.7765 1.6568 0.0174 N 0 0 0 0 0 0 5.0327 0.3661 0.0012 C 0 0 0 0 0 0 4.2037 -0.6536 -0.0301 N 0 0 0 0 0 0 6.3474 0.0472 0.0075 N 0 0 0 0 0 0 2.3093 -4.1679 -0.0214 H 0 0 0 0 0 0 3.5680 -3.2612 -0.8762 H 0 0 0 0 0 0 3.5100 -3.2397 0.8921 H 0 0 0 0 0 0 -2.1572 3.6978 0.0230 H 0 0 0 0 0 0 -0.7504 5.5809 0.0680 H 0 0 0 0 0 0 6.5908 -0.8919 -0.2565 H 0 0 0 0 0 0 6.9886 0.7942 -0.2005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC02215932 > -140.815 > 0.000133786 > 1 > ZINC02215932-553 $$$$ ZINC02218181 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.0253 0.4348 -1.5886 C 0 0 0 0 0 0 -5.7816 1.2048 -1.1737 C 0 0 0 0 0 0 -4.5770 0.6440 -0.9741 C 0 0 0 0 0 0 -3.4601 1.4737 -0.5581 C 0 0 0 0 0 0 -3.6175 2.8095 -0.3537 C 0 0 0 0 0 0 -4.9189 3.4477 -0.6275 C 0 0 0 0 0 0 -5.1354 4.6622 -0.5853 O 0 0 0 0 0 0 -5.9059 2.5878 -0.9748 N 0 0 0 0 0 0 -7.1335 3.2147 -1.2862 O 0 0 0 0 0 0 -2.4609 3.6914 0.1093 C 0 0 2 0 0 0 -2.3431 4.4773 -0.6388 H 0 0 0 0 0 0 -1.1582 2.9109 0.1120 C 0 0 0 0 0 0 -1.1142 1.5810 -0.1227 C 0 0 0 0 0 0 -2.2459 0.8502 -0.3867 O 0 0 0 0 0 0 0.0223 0.7953 -0.1301 N 0 0 0 0 0 0 0.0279 3.6690 0.3569 C 0 0 0 0 0 0 1.0120 4.2550 0.5293 N 0 0 0 0 0 0 -2.7186 4.3454 1.4630 C 0 0 0 0 0 0 -2.8645 3.5493 2.6211 C 0 0 0 0 0 0 -3.1026 4.1536 3.8710 C 0 0 0 0 0 0 -3.1974 5.5540 3.9709 C 0 0 0 0 0 0 -3.0539 6.3512 2.8203 C 0 0 0 0 0 0 -2.8149 5.7499 1.5689 C 0 0 0 0 0 0 -3.4278 6.1327 5.1724 F 0 0 0 0 0 0 -7.9241 0.8240 -1.1089 H 0 0 0 0 0 0 -7.1595 0.4919 -2.6689 H 0 0 0 0 0 0 -6.9387 -0.6155 -1.3101 H 0 0 0 0 0 0 -4.4374 -0.4187 -1.1118 H 0 0 0 0 0 0 -6.9065 4.1309 -1.1562 H 0 0 0 0 0 0 -0.0299 -0.1994 -0.3039 H 0 0 0 0 0 0 0.9497 1.1557 0.0586 H 0 0 0 0 0 0 -2.7949 2.4727 2.5569 H 0 0 0 0 0 0 -3.2140 3.5472 4.7575 H 0 0 0 0 0 0 -3.1306 7.4253 2.9014 H 0 0 0 0 0 0 -2.7159 6.3746 0.6927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC02218181 > 10_S_5_12_18_11 > 49.418 > 7.53201e-05 > 1 > 10_S_5_12_18_11 > 10_S_5_12_18_11 > ZINC02218181-554 $$$$ ZINC02225547 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.3511 1.7849 8.5186 C 0 0 0 0 0 0 -3.0475 2.4518 7.3375 C 0 0 0 0 0 0 -4.0120 3.1821 7.5574 O 0 0 0 0 0 0 -2.5154 2.1779 5.9708 C 0 0 0 0 0 0 -3.1518 2.7625 4.8535 C 0 0 0 0 0 0 -2.6791 2.5271 3.5478 C 0 0 0 0 0 0 -1.5569 1.6926 3.3336 C 0 0 0 0 0 0 -0.9126 1.1177 4.4488 C 0 0 0 0 0 0 -1.3867 1.3528 5.7545 C 0 0 0 0 0 0 -1.0057 1.4190 2.0522 N 0 0 0 0 0 0 -1.5465 1.5704 0.8293 C 0 0 0 0 0 0 -2.6882 1.9772 0.6270 O 0 0 0 0 0 0 -0.6744 1.1802 -0.3729 C 0 0 1 0 0 0 -1.1831 0.3448 -0.8566 H 0 0 0 0 0 0 -0.5746 2.3309 -1.3843 C 0 0 0 0 0 0 0.0632 1.8758 -2.7064 C 0 0 0 0 0 0 -0.5326 2.1244 -3.7519 O 0 0 0 0 0 0 1.3218 1.2814 -2.6701 N 0 0 0 0 0 0 1.7765 0.7752 -1.5728 C 0 0 0 0 0 0 0.9924 0.5970 0.0526 S 0 0 0 0 0 0 3.0432 0.2490 -1.5383 N 0 0 0 0 0 0 -1.3127 2.1088 8.5793 H 0 0 0 0 0 0 -2.8505 2.0565 9.4484 H 0 0 0 0 0 0 -2.3836 0.7008 8.4157 H 0 0 0 0 0 0 -4.0131 3.4017 4.9927 H 0 0 0 0 0 0 -3.1934 3.0068 2.7284 H 0 0 0 0 0 0 -0.0487 0.4832 4.3136 H 0 0 0 0 0 0 -0.8674 0.8891 6.5798 H 0 0 0 0 0 0 -0.0803 1.0183 2.0447 H 0 0 0 0 0 0 -1.5658 2.7321 -1.6039 H 0 0 0 0 0 0 0.0055 3.1586 -0.9746 H 0 0 0 0 0 0 3.4626 -0.1744 -0.7258 H 0 0 0 0 0 0 3.6377 0.2411 -2.3538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02225547 > 13_R_20_11_15_14 > -23.4681 > 9.39182e-05 > 1 > 13_R_20_11_15_14 > 13_R_20_11_15_14 > ZINC02225547-555 $$$$ ZINC02225549 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.5174 -2.2926 8.4088 C 0 0 0 0 0 0 -0.5193 -3.2084 7.1897 C 0 0 0 0 0 0 -0.6494 -4.4190 7.3619 O 0 0 0 0 0 0 -0.3609 -2.5789 5.8466 C 0 0 0 0 0 0 -0.3102 -3.4034 4.7005 C 0 0 0 0 0 0 -0.1597 -2.8454 3.4161 C 0 0 0 0 0 0 -0.0522 -1.4447 3.2559 C 0 0 0 0 0 0 -0.1176 -0.6176 4.3958 C 0 0 0 0 0 0 -0.2655 -1.1769 5.6803 C 0 0 0 0 0 0 0.0782 -0.8083 1.9942 N 0 0 0 0 0 0 0.5694 -1.2969 0.8410 C 0 0 0 0 0 0 1.0059 -2.4372 0.7030 O 0 0 0 0 0 0 0.6058 -0.3423 -0.3634 C 0 0 2 0 0 0 0.3960 -0.9603 -1.2367 H 0 0 0 0 0 0 1.9963 0.2829 -0.5500 C 0 0 0 0 0 0 2.3699 1.2924 0.5531 C 0 0 0 0 0 0 3.4801 1.1936 1.0691 O 0 0 0 0 0 0 1.4739 2.3089 0.8763 N 0 0 0 0 0 0 0.2408 2.2537 0.5004 C 0 0 0 0 0 0 -0.6720 0.9422 -0.3513 S 0 0 0 0 0 0 -0.6039 3.2987 0.7730 N 0 0 0 0 0 0 -1.3573 -1.6002 8.3647 H 0 0 0 0 0 0 -0.6066 -2.8836 9.3202 H 0 0 0 0 0 0 0.4122 -1.7264 8.4566 H 0 0 0 0 0 0 -0.3864 -4.4776 4.8011 H 0 0 0 0 0 0 -0.1347 -3.5117 2.5662 H 0 0 0 0 0 0 -0.0430 0.4558 4.2956 H 0 0 0 0 0 0 -0.3030 -0.5093 6.5281 H 0 0 0 0 0 0 -0.1496 0.1743 1.9691 H 0 0 0 0 0 0 2.7523 -0.5041 -0.5794 H 0 0 0 0 0 0 2.0532 0.7892 -1.5137 H 0 0 0 0 0 0 -1.5596 3.3491 0.4531 H 0 0 0 0 0 0 -0.2792 4.1500 1.2079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02225549 > 13_S_20_11_15_14 > -25.2215 > 8.3041e-05 > 1 > 13_S_20_11_15_14 > 13_S_20_11_15_14 > ZINC02225549-556 $$$$ ZINC02232856 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.4675 1.7508 0.9445 C 0 0 0 0 0 0 4.7079 1.0833 0.9452 C 0 0 0 0 0 0 4.9823 0.1012 -0.0239 C 0 0 0 0 0 0 4.0144 -0.2122 -0.9953 C 0 0 0 0 0 0 2.7741 0.4555 -0.9995 C 0 0 0 0 0 0 2.4873 1.4438 -0.0281 C 0 0 0 0 0 0 1.1811 2.1539 -0.0277 C 0 0 0 0 0 0 1.1332 3.6145 0.0925 C 0 0 0 0 0 0 -0.0634 4.2464 0.1349 C 0 0 0 0 0 0 -1.2479 3.4887 0.0542 N 0 0 0 0 0 0 -1.2949 2.1368 -0.0960 C 0 0 0 0 0 0 -2.3750 1.5496 -0.1881 O 0 0 0 0 0 0 0.0079 1.4709 -0.1283 C 0 0 0 0 0 0 -0.0668 0.0468 -0.1987 C 0 0 0 0 0 0 -0.0661 -1.1105 -0.2636 N 0 0 0 0 0 0 -2.4652 4.1769 0.1148 N 0 0 0 0 0 0 -0.1942 5.6261 0.2322 N 0 0 0 0 0 0 2.3427 4.3812 0.1056 C 0 0 0 0 0 0 3.2939 5.0409 0.1278 N 0 0 0 0 0 0 6.5008 -0.7154 -0.0211 Cl 0 0 0 0 0 0 3.2796 2.4885 1.7113 H 0 0 0 0 0 0 5.4517 1.3222 1.6915 H 0 0 0 0 0 0 4.2260 -0.9662 -1.7395 H 0 0 0 0 0 0 2.0573 0.2035 -1.7679 H 0 0 0 0 0 0 -3.1777 3.5576 -0.2745 H 0 0 0 0 0 0 -2.7029 4.3227 1.0936 H 0 0 0 0 0 0 0.5837 6.2720 0.1675 H 0 0 0 0 0 0 -1.1111 6.0416 0.1173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 3 0 0 0 M END > ZINC02232856 > 42.2178 > 0.000180454 > 1 > ZINC02232856-557 $$$$ ZINC02232879 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0831 3.5159 0.0829 C 0 0 0 0 0 0 -0.1983 3.9710 0.2470 C 0 0 0 0 0 0 -1.3303 2.6618 0.4178 S 0 0 0 0 0 0 -0.0475 1.4953 0.2625 C 0 0 0 0 0 0 1.1788 2.0906 0.0912 C 0 0 0 0 0 0 2.4673 1.3323 -0.0736 C 0 0 1 0 0 0 3.2838 2.0448 -0.1947 H 0 0 0 0 0 0 2.8232 0.5027 1.1431 C 0 0 0 0 0 0 3.2402 -0.7762 1.0597 C 0 0 0 0 0 0 3.5765 -1.5093 2.2889 C 0 0 0 0 0 0 3.9743 -2.6730 2.2760 O 0 0 0 0 0 0 3.4083 -0.7673 3.5414 C 0 0 0 0 0 0 2.9694 0.5081 3.5124 C 0 0 0 0 0 0 2.6881 1.1707 2.3394 O 0 0 0 0 0 0 2.7738 1.3793 4.7367 C 0 0 0 0 0 0 3.7805 1.1343 5.6983 O 0 0 0 0 0 0 3.3455 -1.4380 -0.1411 O 0 0 0 0 0 0 2.9346 -0.8202 -1.2994 C 0 0 0 0 0 0 2.4968 0.4623 -1.3217 C 0 0 0 0 0 0 2.0658 1.0833 -2.5340 C 0 0 0 0 0 0 1.7546 1.5568 -3.5444 N 0 0 0 0 0 0 3.0194 -1.6664 -2.3875 N 0 0 0 0 0 0 1.9460 4.1542 -0.0447 H 0 0 0 0 0 0 -0.5502 4.9928 0.2736 H 0 0 0 0 0 0 -0.2856 0.4415 0.3091 H 0 0 0 0 0 0 3.6381 -1.2634 4.4728 H 0 0 0 0 0 0 2.7746 2.4342 4.4576 H 0 0 0 0 0 0 1.7981 1.1602 5.1728 H 0 0 0 0 0 0 4.5848 1.5405 5.4101 H 0 0 0 0 0 0 2.7523 -1.4003 -3.3272 H 0 0 0 0 0 0 3.3516 -2.6165 -2.2820 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC02232879 > 6_S_8_5_19_7 > 15.8325 > 0.000120537 > 1 > 6_S_8_5_19_7 > 6_S_8_5_19_7 > ZINC02232879-558 $$$$ ZINC02232880 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.2656 3.5931 -0.0875 C 0 0 0 0 0 0 0.0100 4.1283 -0.2023 C 0 0 0 0 0 0 -1.2111 2.8935 -0.2933 S 0 0 0 0 0 0 -0.0006 1.6482 -0.1732 C 0 0 0 0 0 0 1.2683 2.1648 -0.0699 C 0 0 0 0 0 0 2.5116 1.3267 0.0489 C 0 0 2 0 0 0 3.3722 1.9845 0.1745 H 0 0 0 0 0 0 2.7907 0.5151 -1.1993 C 0 0 0 0 0 0 3.1152 -0.7924 -1.1651 C 0 0 0 0 0 0 3.3735 -1.5069 -2.4238 C 0 0 0 0 0 0 3.6781 -2.6980 -2.4566 O 0 0 0 0 0 0 3.2416 -0.7123 -3.6481 C 0 0 0 0 0 0 2.9174 0.5949 -3.5684 C 0 0 0 0 0 0 2.6853 1.2311 -2.3704 O 0 0 0 0 0 0 2.7224 1.5092 -4.7611 C 0 0 0 0 0 0 2.1218 0.8172 -5.8372 O 0 0 0 0 0 0 3.1920 -1.5001 0.0115 O 0 0 0 0 0 0 2.8538 -0.8913 1.1977 C 0 0 0 0 0 0 2.5099 0.4178 1.2694 C 0 0 0 0 0 0 2.1544 1.0297 2.5104 C 0 0 0 0 0 0 1.9009 1.4913 3.5422 N 0 0 0 0 0 0 2.9031 -1.7751 2.2577 N 0 0 0 0 0 0 2.1734 4.1753 -0.0139 H 0 0 0 0 0 0 -0.2755 5.1706 -0.2340 H 0 0 0 0 0 0 -0.3083 0.6115 -0.1866 H 0 0 0 0 0 0 3.4048 -1.1958 -4.6000 H 0 0 0 0 0 0 2.1089 2.3683 -4.4846 H 0 0 0 0 0 0 3.6944 1.8911 -5.0764 H 0 0 0 0 0 0 1.2008 0.7050 -5.6508 H 0 0 0 0 0 0 2.6882 -1.5179 3.2132 H 0 0 0 0 0 0 3.1718 -2.7406 2.1168 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC02232880 > 6_R_8_5_19_7 > 15.6787 > 7.20284e-05 > 1 > 6_R_8_5_19_7 > 6_R_8_5_19_7 > ZINC02232880-559 $$$$ ZINC02246263 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2459 1.1367 -0.0153 C 0 0 0 0 0 0 0.8882 2.1984 -0.6021 C 0 0 0 0 0 0 -0.1818 3.5538 -0.8431 S 0 0 0 0 0 0 -1.4789 2.6090 -0.1260 C 0 0 0 0 0 0 -1.1019 1.3839 0.2505 N 0 0 0 0 0 0 -2.7832 3.1336 0.0200 N 0 0 0 0 0 0 -3.8885 2.5709 0.5365 C 0 0 0 0 0 0 -3.9516 1.4340 0.9969 O 0 0 0 0 0 0 -5.1488 3.4324 0.5393 C 0 0 0 0 0 0 -4.9338 5.1017 -0.1695 S 0 0 0 0 0 0 -6.5706 5.7758 0.0075 C 0 0 0 0 0 0 -7.4979 5.0046 0.5575 N 0 0 0 0 0 0 -10.5276 5.2045 1.2938 H 0 0 0 0 0 0 -8.7195 5.5348 0.6791 C 0 0 0 0 0 0 -9.6946 4.7689 1.2398 O 0 0 0 0 0 0 -9.0039 6.8377 0.2474 C 0 0 0 0 0 0 -7.9343 7.5415 -0.3145 C 0 0 0 0 0 0 -6.7166 7.0168 -0.4372 N 0 0 0 0 0 0 -8.0806 8.7885 -0.7615 N 0 0 0 0 0 0 0.6636 0.1751 0.2474 H 0 0 0 0 0 0 1.9220 2.2628 -0.9050 H 0 0 0 0 0 0 -2.9175 4.0770 -0.3118 H 0 0 0 0 0 0 -5.9249 2.9049 -0.0162 H 0 0 0 0 0 0 -5.4991 3.5228 1.5680 H 0 0 0 0 0 0 -9.9846 7.2772 0.3396 H 0 0 0 0 0 0 -7.2848 9.2633 -1.1605 H 0 0 0 0 0 0 -8.9524 9.2906 -0.7230 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M END > ZINC02246263 > -169.134 > 0.000131266 > 1 > ZINC02246263-560 $$$$ ZINC02266170 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9291 -2.8472 -0.8036 C 0 0 0 0 0 0 -0.7357 -2.0463 -0.3774 C 0 0 0 0 0 0 0.5465 -2.5019 -0.1633 C 0 0 0 0 0 0 1.6177 -1.1983 0.3013 S 0 0 0 0 0 0 0.2602 -0.0851 0.1958 C 0 0 0 0 0 0 -0.8834 -0.6729 -0.1512 N 0 0 0 0 0 0 0.3472 1.2656 0.4739 N 0 0 0 0 0 0 1.7806 2.1925 0.2639 S 0 0 0 0 0 0 1.3310 3.5902 0.3199 O 0 0 0 0 0 0 2.7578 1.6610 1.2258 O 0 0 0 0 0 0 2.2923 1.8100 -1.4104 C 0 0 0 0 0 0 3.4710 1.0724 -1.6384 C 0 0 0 0 0 0 3.8507 0.7569 -2.9587 C 0 0 0 0 0 0 3.0532 1.1817 -4.0411 C 0 0 0 0 0 0 1.8772 1.9240 -3.8078 C 0 0 0 0 0 0 1.4949 2.2403 -2.4885 C 0 0 0 0 0 0 1.1312 -3.8506 -0.3049 C 0 0 0 0 0 0 0.5936 -4.6957 -1.0194 O 0 0 0 0 0 0 2.2298 -4.1215 0.4144 N 0 0 0 0 0 0 2.8332 -5.3761 0.3458 N 0 0 0 0 0 0 -2.0945 -3.6928 -0.1359 H 0 0 0 0 0 0 -2.8397 -2.2477 -0.8071 H 0 0 0 0 0 0 -1.7932 -3.2462 -1.8091 H 0 0 0 0 0 0 -0.5123 1.7851 0.4323 H 0 0 0 0 0 0 4.0744 0.7525 -0.8009 H 0 0 0 0 0 0 4.7532 0.1908 -3.1411 H 0 0 0 0 0 0 3.3457 0.9400 -5.0534 H 0 0 0 0 0 0 1.2698 2.2510 -4.6399 H 0 0 0 0 0 0 0.5973 2.8096 -2.2944 H 0 0 0 0 0 0 2.6429 -3.4135 1.0046 H 0 0 0 0 0 0 2.4554 -5.9662 1.0849 H 0 0 0 0 0 0 2.5580 -5.8008 -0.5410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02266170 > -30.4931 > 0.000102852 > 1 > ZINC02266170-561 $$$$ ZINC02274788 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.0581 1.1811 -0.4807 C 0 0 0 0 0 0 1.1552 1.8675 -0.2867 C 0 0 0 0 0 0 1.1212 3.2047 0.1555 C 0 0 0 0 0 0 -0.1413 3.7751 0.4184 C 0 0 0 0 0 0 -1.3082 3.1256 0.2297 N 0 0 0 0 0 0 -1.2614 1.8540 -0.2110 C 0 0 0 0 0 0 2.3978 3.9533 0.3950 C 0 0 0 0 0 0 3.4141 3.3617 0.7516 O 0 0 0 0 0 0 2.3823 5.2669 0.1329 N 0 0 0 0 0 0 3.5473 6.1266 0.2820 C 0 0 0 0 0 0 3.1966 7.5813 -0.0559 C 0 0 0 0 0 0 4.4033 8.5267 0.0912 C 0 0 0 0 0 0 4.0729 9.9840 -0.2391 C 0 0 0 0 0 0 2.9453 10.3092 -0.6095 O 0 0 0 0 0 0 5.0670 10.8708 -0.1047 N 0 0 0 0 0 0 4.8540 12.2151 -0.3998 N 0 0 0 0 0 0 -0.0666 0.1575 -0.8249 H 0 0 0 0 0 0 2.0973 1.3739 -0.4797 H 0 0 0 0 0 0 -0.2274 4.7875 0.7857 H 0 0 0 0 0 0 -2.2105 1.3573 -0.3489 H 0 0 0 0 0 0 1.5332 5.6854 -0.2126 H 0 0 0 0 0 0 3.9186 6.0537 1.3063 H 0 0 0 0 0 0 4.3440 5.7656 -0.3714 H 0 0 0 0 0 0 2.8161 7.6387 -1.0775 H 0 0 0 0 0 0 2.3887 7.9241 0.5934 H 0 0 0 0 0 0 4.7835 8.4817 1.1123 H 0 0 0 0 0 0 5.2098 8.1995 -0.5658 H 0 0 0 0 0 0 5.9893 10.5820 0.1889 H 0 0 0 0 0 0 4.0933 12.2623 -1.0794 H 0 0 0 0 0 0 4.5245 12.6897 0.4390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC02274788 > -37.0453 > 9.32202e-05 > 1 > ZINC02274788-562 $$$$ ZINC02275669 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1560 1.4118 -0.1852 C 0 0 0 0 0 0 -0.1386 -0.0778 -0.0949 C 0 0 0 0 0 0 0.0822 -0.7635 1.0447 C 0 0 0 0 0 0 -0.1049 -2.2077 1.2770 C 0 0 0 0 0 0 -0.6152 -2.6331 2.5219 C 0 0 0 0 0 0 -0.8363 -4.0004 2.7781 C 0 0 0 0 0 0 -0.5479 -4.9582 1.7880 C 0 0 0 0 0 0 -0.0354 -4.5460 0.5437 C 0 0 0 0 0 0 0.1842 -3.1783 0.2893 C 0 0 0 0 0 0 -0.6721 -0.6673 -1.2304 N 0 0 0 0 0 0 -0.6471 -0.0649 -2.4854 N 0 0 0 0 0 0 -0.7999 -0.7844 -3.6056 C 0 0 0 0 0 0 -0.9771 -2.0058 -3.5697 O 0 0 0 0 0 0 -0.7351 0.0114 -4.8722 C 0 0 0 0 0 0 -0.8646 -0.4663 -6.2154 C 0 0 0 0 0 0 -0.7548 0.5113 -7.0744 N 0 0 0 0 0 0 -0.5496 1.6506 -6.2861 O 0 0 0 0 0 0 -0.5417 1.3126 -4.9240 N 0 0 0 0 0 0 -1.0808 -1.7789 -6.6551 N 0 0 0 0 0 0 1.1485 1.5765 -0.6059 H 0 0 0 0 0 0 -0.5775 1.9426 -0.7924 H 0 0 0 0 0 0 0.1330 1.8690 0.8048 H 0 0 0 0 0 0 0.4696 -0.2177 1.8936 H 0 0 0 0 0 0 -0.8483 -1.9069 3.2873 H 0 0 0 0 0 0 -1.2296 -4.3137 3.7344 H 0 0 0 0 0 0 -0.7163 -6.0075 1.9837 H 0 0 0 0 0 0 0.1948 -5.2796 -0.2155 H 0 0 0 0 0 0 0.6025 -2.8875 -0.6633 H 0 0 0 0 0 0 -0.9057 -1.6566 -1.2245 H 0 0 0 0 0 0 -0.4925 0.9336 -2.5079 H 0 0 0 0 0 0 -1.1722 -2.5401 -5.9943 H 0 0 0 0 0 0 -1.1613 -1.9914 -7.6377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02275669 > 30.5868 > 0.000108701 > 1 > ZINC02275669-563 $$$$ ZINC02320084 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.8057 0.9035 -0.5681 C 0 0 0 0 0 0 0.6806 1.6735 -0.9891 C 0 0 0 0 0 0 -0.3137 1.7351 -0.0453 C 0 0 0 0 0 0 0.1225 0.8372 1.3911 S 0 0 0 0 0 0 1.6547 0.3874 0.6924 C 0 0 0 0 0 0 -1.5775 2.4231 -0.1432 C 0 0 0 0 0 0 -2.4546 2.4195 0.7958 N 0 0 0 0 0 0 -3.5999 3.1068 0.5782 N 0 0 0 0 0 0 -4.6244 3.1393 1.4447 C 0 0 0 0 0 0 -4.6347 2.5388 2.5189 O 0 0 0 0 0 0 -5.8515 3.9426 1.0343 C 0 0 0 0 0 0 -6.7101 3.1363 0.1926 N 0 0 0 0 0 0 -7.3833 2.0040 0.4320 C 0 0 0 0 0 0 -8.0606 1.6113 -0.6308 N 0 0 0 0 0 0 -7.7655 2.5806 -1.5751 N 0 0 0 0 0 0 -6.9649 3.4893 -1.0917 N 0 0 0 0 0 0 -7.3422 1.3538 1.6499 N 0 0 0 0 0 0 2.6730 0.7574 -1.1964 H 0 0 0 0 0 0 0.6428 2.1481 -1.9589 H 0 0 0 0 0 0 2.3418 -0.2280 1.2561 H 0 0 0 0 0 0 -1.7596 2.9594 -1.0759 H 0 0 0 0 0 0 -3.6653 3.5889 -0.3062 H 0 0 0 0 0 0 -6.4144 4.2371 1.9203 H 0 0 0 0 0 0 -5.5620 4.8535 0.5100 H 0 0 0 0 0 0 -6.5887 1.5618 2.2977 H 0 0 0 0 0 0 -7.7328 0.4263 1.7019 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC02320084 > -21.1976 > 0.000124184 > 1 > ZINC02320084-564 $$$$ ZINC02320441 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.4550 0.9200 -1.1728 C 0 0 0 0 0 0 0.1579 1.4845 -1.3595 C 0 0 0 0 0 0 -0.5623 1.5769 -0.1950 C 0 0 0 0 0 0 0.3530 0.9643 1.1639 S 0 0 0 0 0 0 1.7073 0.5888 0.1328 C 0 0 0 0 0 0 -1.8976 2.0950 -0.0263 C 0 0 0 0 0 0 -2.4967 2.1404 1.1094 N 0 0 0 0 0 0 -3.7490 2.6529 1.1240 N 0 0 0 0 0 0 -4.5219 2.7262 2.2227 C 0 0 0 0 0 0 -4.1401 2.3594 3.3338 O 0 0 0 0 0 0 -5.9213 3.3397 2.0826 C 0 0 0 0 0 0 -6.6268 2.9100 0.8860 N 0 0 1 0 0 0 -7.6770 2.0630 0.9069 N 0 0 0 0 0 0 -7.9486 2.0234 -0.3809 C 0 0 0 0 0 0 -7.1360 2.7850 -1.1602 N 0 0 0 0 0 0 -6.3095 3.3616 -0.3500 N 0 0 0 0 0 0 -8.9779 1.2581 -0.9172 N 0 0 0 0 0 0 2.1464 0.7790 -1.9915 H 0 0 0 0 0 0 -0.1956 1.7987 -2.3309 H 0 0 0 0 0 0 2.5988 0.1489 0.5572 H 0 0 0 0 0 0 -2.3891 2.4556 -0.9315 H 0 0 0 0 0 0 -4.1067 2.9680 0.2319 H 0 0 0 0 0 0 -6.5179 3.0780 2.9573 H 0 0 0 0 0 0 -5.8351 4.4259 2.0681 H 0 0 0 0 0 0 -9.4208 0.5731 -0.3263 H 0 0 0 0 0 0 -9.0080 1.1370 -1.9169 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC02320441 > -18.6578 > 3.64574e-05 > 1 > 12_S_16_13_11 > 12_S_16_13_11 > ZINC02320441-565 $$$$ ZINC02338563 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.0146 4.6372 -0.4140 C 0 0 0 0 0 0 -3.8150 6.0178 -0.1804 C 0 0 0 0 0 0 -2.6482 6.4673 0.4735 C 0 0 0 0 0 0 -1.7099 5.5053 0.8824 C 0 0 0 0 0 0 -1.8913 4.1376 0.6687 C 0 0 0 0 0 0 -3.0552 3.6883 0.0057 C 0 0 0 0 0 0 -0.8638 3.3886 1.1405 N 0 0 0 0 0 0 0.2273 4.0614 1.7084 C 0 0 0 0 0 0 1.2962 3.4771 2.1467 N 0 0 0 0 0 0 2.1946 4.3671 2.6217 N 0 0 0 0 0 0 -0.2033 5.8359 1.6724 S 0 0 0 0 0 0 -0.8399 1.9307 0.9985 C 0 0 0 0 0 0 -0.1215 1.4856 -0.2874 C 0 0 0 0 0 0 -0.1388 -0.0320 -0.4412 C 0 0 0 0 0 0 -1.2063 -0.6436 -0.4094 O 0 0 0 0 0 0 1.0392 -0.6447 -0.6145 N 0 0 0 0 0 0 1.0955 -2.0267 -0.7761 N 0 0 0 0 0 0 -4.9091 4.3033 -0.9206 H 0 0 0 0 0 0 -4.5567 6.7323 -0.5083 H 0 0 0 0 0 0 -2.4771 7.5187 0.6519 H 0 0 0 0 0 0 -3.2255 2.6402 -0.1907 H 0 0 0 0 0 0 1.8498 5.3107 2.7772 H 0 0 0 0 0 0 2.9216 3.9940 3.2239 H 0 0 0 0 0 0 -1.8514 1.5267 1.0310 H 0 0 0 0 0 0 -0.3413 1.4897 1.8635 H 0 0 0 0 0 0 0.9057 1.8526 -0.2890 H 0 0 0 0 0 0 -0.6121 1.9181 -1.1596 H 0 0 0 0 0 0 1.9015 -0.1178 -0.6326 H 0 0 0 0 0 0 1.2307 -2.4607 0.1352 H 0 0 0 0 0 0 0.1817 -2.3314 -1.1147 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC02338563 > 14.7403 > 0.000154123 > 1 > ZINC02338563-566 $$$$ ZINC02347307 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.0444 2.8701 3.1640 C 0 0 0 0 0 0 1.3513 3.9971 2.4548 C 0 0 0 0 0 0 1.1535 4.1874 1.0511 C 0 0 0 0 0 0 0.4914 5.3686 1.0091 C 0 0 0 0 0 0 0.2944 5.8436 2.2740 N 0 0 0 0 0 0 -0.1714 6.7027 2.5319 H 0 0 0 0 0 0 0.8272 4.9895 3.1768 N 0 0 0 0 0 0 0.0820 5.9499 -0.1450 O 0 0 0 0 0 0 0.1996 5.2316 -1.3177 C 0 0 0 0 0 0 0.8285 4.0261 -1.3720 C 0 0 0 0 0 0 1.5463 3.4044 -0.1740 C 0 0 2 0 0 0 1.3258 1.9193 -0.0050 C 0 0 0 0 0 0 0.1057 1.2400 0.1629 C 0 0 0 0 0 0 0.1427 -0.1647 0.3030 C 0 0 0 0 0 0 1.3759 -0.8595 0.2734 C 0 0 0 0 0 0 2.5933 -0.1623 0.1070 C 0 0 0 0 0 0 2.5375 1.2388 -0.0271 C 0 0 0 0 0 0 3.5897 2.1568 -0.1982 N 0 0 0 0 0 0 3.0807 3.4027 -0.3143 C 0 0 0 0 0 0 3.7338 4.4254 -0.5344 O 0 0 0 0 0 0 4.9975 1.7510 -0.2960 C 0 0 0 0 0 0 5.9238 2.7635 0.0607 O 0 0 0 0 0 0 0.9337 3.2931 -2.5917 C 0 0 0 0 0 0 1.0348 2.7215 -3.5940 N 0 0 0 0 0 0 -0.4100 5.8754 -2.3812 N 0 0 0 0 0 0 3.0857 2.7932 2.8524 H 0 0 0 0 0 0 2.0346 3.0111 4.2453 H 0 0 0 0 0 0 1.5589 1.9176 2.9525 H 0 0 0 0 0 0 -0.8325 1.7764 0.1894 H 0 0 0 0 0 0 -0.7788 -0.7144 0.4332 H 0 0 0 0 0 0 1.3855 -1.9350 0.3792 H 0 0 0 0 0 0 3.5288 -0.7022 0.0847 H 0 0 0 0 0 0 5.1900 0.8850 0.3372 H 0 0 0 0 0 0 5.1940 1.4461 -1.3247 H 0 0 0 0 0 0 5.5199 3.6125 -0.0995 H 0 0 0 0 0 0 -0.7992 6.8023 -2.2710 H 0 0 0 0 0 0 -0.3601 5.5414 -3.3358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 23 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 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 3 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC02347307 > 11_R_19_3_10_12 > 48.0221 > 4.48162e-05 > 1 > 11_R_19_3_10_12 > 11_R_19_3_10_12 > ZINC02347307-567 $$$$ ZINC02347307 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.0722 2.8847 3.1917 C 0 0 0 0 0 0 1.4183 3.9886 2.4279 C 0 0 0 0 0 0 1.2201 4.1753 1.0859 C 0 0 0 0 0 0 0.5629 5.4211 1.0052 C 0 0 0 0 0 0 0.3336 5.9830 2.1767 N 0 0 0 0 0 0 0.8533 5.2655 4.0414 H 0 0 0 0 0 0 0.8685 5.0967 3.0438 N 0 0 0 0 0 0 0.1463 6.0195 -0.1540 O 0 0 0 0 0 0 0.2289 5.2536 -1.3010 C 0 0 0 0 0 0 0.8272 4.0290 -1.3392 C 0 0 0 0 0 0 1.5680 3.3982 -0.1554 C 0 0 2 0 0 0 1.3386 1.9140 0.0176 C 0 0 0 0 0 0 0.1158 1.2466 0.2128 C 0 0 0 0 0 0 0.1416 -0.1584 0.3507 C 0 0 0 0 0 0 1.3669 -0.8654 0.2926 C 0 0 0 0 0 0 2.5871 -0.1803 0.0987 C 0 0 0 0 0 0 2.5427 1.2216 -0.0334 C 0 0 0 0 0 0 3.5976 2.1317 -0.2307 N 0 0 0 0 0 0 3.0979 3.3817 -0.3363 C 0 0 0 0 0 0 3.7579 4.3969 -0.5696 O 0 0 0 0 0 0 5.0033 1.7292 -0.3570 C 0 0 0 0 0 0 5.9207 2.6890 0.1401 O 0 0 0 0 0 0 0.8782 3.2714 -2.5476 C 0 0 0 0 0 0 0.9432 2.6740 -3.5378 N 0 0 0 0 0 0 -0.3862 5.8784 -2.3743 N 0 0 0 0 0 0 3.1131 2.7692 2.8884 H 0 0 0 0 0 0 2.0558 3.0753 4.2649 H 0 0 0 0 0 0 1.5637 1.9370 3.0121 H 0 0 0 0 0 0 -0.8161 1.7927 0.2591 H 0 0 0 0 0 0 -0.7824 -0.6990 0.4996 H 0 0 0 0 0 0 1.3679 -1.9412 0.3959 H 0 0 0 0 0 0 3.5151 -0.7314 0.0532 H 0 0 0 0 0 0 5.1887 0.7905 0.1640 H 0 0 0 0 0 0 5.2155 1.5568 -1.4130 H 0 0 0 0 0 0 5.5749 3.5575 -0.0463 H 0 0 0 0 0 0 -0.7648 6.8114 -2.2723 H 0 0 0 0 0 0 -0.3678 5.5199 -3.3205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 23 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 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 3 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC02347307 > 11_R_19_3_10_12 > 55.0957 > 6.09317e-05 > 1 > 11_R_19_3_10_12 > 11_R_19_3_10_12 > ZINC02347307-568 $$$$ ZINC02355230 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1137 -0.0263 0.3344 C 0 0 0 0 0 0 0.0217 1.2993 0.0951 C 0 0 0 0 0 0 -1.2992 1.9441 0.1055 C 0 0 0 0 0 0 -2.2108 1.7852 1.1106 C 0 0 0 0 0 0 -3.4554 2.3831 1.1224 N 0 0 0 0 0 0 -4.1594 2.2556 1.8333 H 0 0 0 0 0 0 -3.8520 3.1979 0.0706 C 0 0 0 0 0 0 -4.9559 3.7264 0.0621 O 0 0 0 0 0 0 -2.9441 3.3802 -0.9597 N 0 0 0 0 0 0 -3.2213 3.9739 -1.7255 H 0 0 0 0 0 0 -1.6729 2.8105 -1.0309 C 0 0 0 0 0 0 -0.9664 3.0761 -2.0029 O 0 0 0 0 0 0 -2.0051 1.0603 2.2235 O 0 0 0 0 0 0 1.1577 2.0638 -0.1587 N 0 0 0 0 0 0 2.4469 1.5354 -0.2033 N 0 0 0 0 0 0 3.4690 2.2458 -0.6928 C 0 0 0 0 0 0 3.3441 3.4065 -1.0841 O 0 0 0 0 0 0 4.8064 1.5639 -0.6577 C 0 0 0 0 0 0 4.9269 0.1638 -0.7993 C 0 0 0 0 0 0 6.2113 -0.4042 -0.7740 C 0 0 0 0 0 0 7.3347 0.3192 -0.6188 N 0 0 0 0 0 0 7.2203 1.6552 -0.4993 C 0 0 0 0 0 0 5.9854 2.3202 -0.5142 C 0 0 0 0 0 0 -0.7723 -0.6143 0.5294 H 0 0 0 0 0 0 1.0493 -0.5621 0.3429 H 0 0 0 0 0 0 -2.6563 1.2846 2.8661 H 0 0 0 0 0 0 1.0608 2.9837 -0.5862 H 0 0 0 0 0 0 2.5715 0.6081 0.1693 H 0 0 0 0 0 0 4.0676 -0.4720 -0.9499 H 0 0 0 0 0 0 6.3399 -1.4710 -0.8839 H 0 0 0 0 0 0 8.1407 2.2094 -0.3881 H 0 0 0 0 0 0 5.9401 3.3966 -0.4227 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC02355230 > -30.8702 > 0.000100318 > 1 > ZINC02355230-569 $$$$ ZINC02358419 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 5.5787 -3.4762 -5.8105 C 0 0 0 0 0 0 4.4180 -4.2852 -5.9446 C 0 0 0 0 0 0 3.3342 -4.1547 -5.0423 C 0 0 0 0 0 0 3.4673 -3.1960 -4.0244 C 0 0 0 0 0 0 4.5876 -2.4152 -3.8949 C 0 0 0 0 0 0 5.6805 -2.5195 -4.7712 C 0 0 0 0 0 0 4.3781 -1.5324 -2.7209 C 0 0 0 0 0 0 5.1946 -0.7173 -2.2925 O 0 0 0 0 0 0 3.1490 -1.8313 -2.2336 N 0 0 0 0 0 0 2.5355 -2.8166 -2.9337 C 0 0 0 0 0 0 1.4387 -3.3350 -2.7264 O 0 0 0 0 0 0 2.5589 -1.1784 -1.0644 C 0 0 0 0 0 0 1.6012 0.2809 -1.5789 S 0 0 0 0 0 0 0.9480 0.9722 -0.0952 C 0 0 0 0 0 0 0.1736 2.0907 -0.1395 N 0 0 0 0 0 0 -0.0589 2.2095 1.1560 C 0 0 0 0 0 0 0.5175 1.2591 1.8999 N 0 0 0 0 0 0 0.4797 1.1472 2.9019 H 0 0 0 0 0 0 1.1983 0.4172 1.0863 N 0 0 0 0 0 0 -0.8196 3.2063 1.7267 N 0 0 0 0 0 0 6.3940 -3.5921 -6.5106 H 0 0 0 0 0 0 4.3613 -5.0088 -6.7454 H 0 0 0 0 0 0 2.4427 -4.7605 -5.1274 H 0 0 0 0 0 0 6.5548 -1.8945 -4.6523 H 0 0 0 0 0 0 3.3334 -0.8675 -0.3611 H 0 0 0 0 0 0 1.9026 -1.8647 -0.5264 H 0 0 0 0 0 0 -0.9905 3.2874 2.7164 H 0 0 0 0 0 0 -1.2381 3.9057 1.1298 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC02358419 > 9.97564 > 0.000147582 > 1 > ZINC02358419-570 $$$$ ZINC02434587 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.3827 7.8688 4.5022 C 0 0 0 0 0 0 4.9609 7.0231 3.4107 N 0 0 0 0 0 0 4.0782 5.9495 3.5280 C 0 0 0 0 0 0 3.7484 5.2014 2.4438 C 0 0 0 0 0 0 4.2943 5.4777 1.1102 C 0 0 0 0 0 0 4.0771 4.8443 0.0774 O 0 0 0 0 0 0 5.1438 6.5739 1.0654 N 0 0 0 0 0 0 5.5341 6.8226 0.1714 H 0 0 0 0 0 0 5.4979 7.3664 2.1462 C 0 0 0 0 0 0 6.2557 8.3184 1.9703 O 0 0 0 0 0 0 2.6264 3.8223 2.4642 S 0 0 0 0 0 0 1.4026 4.3557 1.3111 C 0 0 0 0 0 0 0.8396 5.5597 1.3220 N 0 0 0 0 0 0 -0.0971 5.5103 0.3011 N 0 0 0 0 0 0 -0.1136 4.3423 -0.2741 N 0 0 0 0 0 0 0.8452 3.6125 0.3415 N 0 0 0 0 0 0 1.1223 2.2488 0.0825 C 0 0 0 0 0 0 0.0529 1.3272 0.0411 C 0 0 0 0 0 0 0.2967 -0.0349 -0.2231 C 0 0 0 0 0 0 1.6111 -0.4823 -0.4574 C 0 0 0 0 0 0 2.6803 0.4337 -0.4344 C 0 0 0 0 0 0 2.4372 1.7958 -0.1704 C 0 0 0 0 0 0 3.5216 5.6640 4.7655 N 0 0 0 0 0 0 6.4700 7.9610 4.4588 H 0 0 0 0 0 0 4.8921 8.8338 4.3659 H 0 0 0 0 0 0 5.1037 7.4151 5.4503 H 0 0 0 0 0 0 -0.9591 1.6667 0.2128 H 0 0 0 0 0 0 -0.5258 -0.7354 -0.2506 H 0 0 0 0 0 0 1.7983 -1.5268 -0.6634 H 0 0 0 0 0 0 3.6880 0.0932 -0.6259 H 0 0 0 0 0 0 3.2664 2.4873 -0.1731 H 0 0 0 0 0 0 2.7696 4.9932 4.8386 H 0 0 0 0 0 0 3.5789 6.3305 5.5205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC02434587 > -8.40242 > 0.000115919 > 1 > ZINC02434587-571 $$$$ ZINC02455858 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.6941 -0.1940 1.5850 C 0 0 0 0 0 0 -3.5406 0.1777 2.3032 C 0 0 0 0 0 0 -3.2403 1.5396 2.4974 C 0 0 0 0 0 0 -4.0932 2.5302 1.9671 C 0 0 0 0 0 0 -5.2497 2.1589 1.2508 C 0 0 0 0 0 0 -5.5495 0.7957 1.0616 C 0 0 0 0 0 0 -3.7656 3.8915 2.1198 N 0 0 0 0 0 0 -3.1085 4.6690 1.2459 C 0 0 0 0 0 0 -2.9283 5.9025 1.7276 N 0 0 0 0 0 0 -3.5119 5.9063 2.9915 N 0 0 0 0 0 0 -3.9976 4.6752 3.1821 C 0 0 0 0 0 0 -4.8526 4.1310 4.6810 S 0 0 0 0 0 0 -2.6088 4.1958 -0.0849 C 0 0 0 0 0 0 -1.4941 3.1646 0.0046 C 0 0 0 0 0 0 -1.5607 1.9459 -0.5901 C 0 0 0 0 0 0 -0.4628 0.9923 -0.4500 C 0 0 0 0 0 0 -0.4320 -0.1343 -0.9373 O 0 0 0 0 0 0 0.6117 1.4477 0.3120 N 0 0 0 0 0 0 1.3919 0.8206 0.4307 H 0 0 0 0 0 0 0.6954 2.6929 0.9173 C 0 0 0 0 0 0 1.6700 3.0265 1.5776 O 0 0 0 0 0 0 -0.3864 3.5459 0.7416 N 0 0 0 0 0 0 -0.3227 4.4507 1.1949 H 0 0 0 0 0 0 -4.9236 -1.2401 1.4377 H 0 0 0 0 0 0 -2.8847 -0.5823 2.7035 H 0 0 0 0 0 0 -2.3494 1.8205 3.0417 H 0 0 0 0 0 0 -5.9068 2.9151 0.8452 H 0 0 0 0 0 0 -6.4359 0.5080 0.5145 H 0 0 0 0 0 0 -4.7487 5.3114 5.2977 H 0 0 0 0 0 0 -2.2507 5.0541 -0.6548 H 0 0 0 0 0 0 -3.4519 3.7903 -0.6450 H 0 0 0 0 0 0 -2.4306 1.6561 -1.1617 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC02455858 > -17.2845 > 9.23879e-05 > 1 > ZINC02455858-572 $$$$ ZINC02490449 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.0663 -2.1054 -0.4520 C 0 0 0 0 0 0 0.1977 -2.7096 -0.5790 C 0 0 0 0 0 0 1.3677 -1.9484 -0.3837 C 0 0 0 0 0 0 2.6301 -2.5661 -0.5187 C 0 0 0 0 0 0 3.8067 -1.8157 -0.3326 C 0 0 0 0 0 0 3.7141 -0.4494 -0.0121 C 0 0 0 0 0 0 2.4618 0.1758 0.1291 C 0 0 0 0 0 0 1.2726 -0.5682 -0.0547 C 0 0 0 0 0 0 -0.0062 0.0322 0.0778 C 0 0 0 0 0 0 -1.1669 -0.7405 -0.1258 C 0 0 0 0 0 0 -0.1479 1.3296 0.3970 N 0 0 0 0 0 0 5.2138 0.5060 0.1969 S 0 0 0 0 0 0 4.8664 1.8539 0.6711 O 0 0 0 0 0 0 6.1974 -0.3219 0.9077 O 0 0 0 0 0 0 5.7787 0.6699 -1.4070 N 0 0 2 0 0 0 5.0191 1.4989 -2.3340 C 0 0 0 0 0 0 5.3030 0.9953 -3.7498 C 0 0 0 0 0 0 5.0205 -0.3942 -3.7798 O 0 0 0 0 0 0 -1.9619 -2.6895 -0.6046 H 0 0 0 0 0 0 0.2630 -3.7588 -0.8291 H 0 0 0 0 0 0 2.7023 -3.6151 -0.7667 H 0 0 0 0 0 0 4.7792 -2.2755 -0.4329 H 0 0 0 0 0 0 2.4343 1.2269 0.3696 H 0 0 0 0 0 0 -2.1465 -0.2945 -0.0335 H 0 0 0 0 0 0 0.6363 1.8312 0.7875 H 0 0 0 0 0 0 -1.0536 1.6756 0.6777 H 0 0 0 0 0 0 5.9222 -0.2516 -1.8238 H 0 0 0 0 0 0 3.9529 1.4255 -2.1155 H 0 0 0 0 0 0 5.3042 2.5445 -2.2088 H 0 0 0 0 0 0 4.6804 1.5212 -4.4754 H 0 0 0 0 0 0 6.3452 1.1691 -4.0240 H 0 0 0 0 0 0 5.1360 -0.7074 -4.6658 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02490449 > -22.9409 > 7.46491e-05 > 1 > 15_S_12_16_27 > 15_S_12_16_27 > ZINC02490449-573 $$$$ ZINC02506191 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.1620 2.0513 -1.6982 C 0 0 0 0 0 0 0.1797 3.4068 -1.8594 C 0 0 0 0 0 0 0.5195 4.1955 -0.7343 C 0 0 0 0 0 0 0.5261 3.5980 0.5440 C 0 0 0 0 0 0 0.1839 2.2366 0.7183 C 0 0 0 0 0 0 -0.1622 1.4690 -0.4168 C 0 0 0 0 0 0 0.1900 1.6292 2.0642 N 0 3 0 0 0 0 -0.1174 0.4462 2.1681 O 0 0 0 0 0 0 0.5040 2.3370 3.0163 O 0 5 0 0 0 0 0.8893 5.5668 -0.8117 N 0 0 0 0 0 0 0.7229 6.4535 -1.8086 C 0 0 0 0 0 0 0.1852 6.2034 -2.8836 O 0 0 0 0 0 0 1.2401 7.8732 -1.5553 C 0 0 0 0 0 0 1.8906 8.1769 0.1251 S 0 0 0 0 0 0 2.3628 9.9331 -0.0466 C 0 0 0 0 0 0 2.9719 10.5753 1.2041 C 0 0 0 0 0 0 3.3057 11.7583 1.1807 O 0 0 0 0 0 0 3.1218 9.8102 2.2936 N 0 0 0 0 0 0 3.6844 10.3276 3.4591 N 0 0 0 0 0 0 -0.4230 1.4573 -2.5625 H 0 0 0 0 0 0 0.1792 3.8150 -2.8593 H 0 0 0 0 0 0 0.7906 4.1874 1.4100 H 0 0 0 0 0 0 -0.4269 0.4267 -0.3067 H 0 0 0 0 0 0 1.3034 5.9719 0.0161 H 0 0 0 0 0 0 2.0227 8.0843 -2.2847 H 0 0 0 0 0 0 0.4263 8.5716 -1.7530 H 0 0 0 0 0 0 3.0818 10.0305 -0.8605 H 0 0 0 0 0 0 1.4834 10.5121 -0.3299 H 0 0 0 0 0 0 2.8429 8.8381 2.2655 H 0 0 0 0 0 0 4.2617 11.1269 3.1938 H 0 0 0 0 0 0 2.9412 10.6860 4.0562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC02506191 > 11.3577 > 9.83305e-05 > 1 > ZINC02506191-574 $$$$ ZINC02532896 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9361 1.6486 -0.9014 C 0 0 0 0 0 0 0.3022 0.9758 -0.8538 C 0 0 0 0 0 0 1.4788 1.6898 -0.5494 C 0 0 0 0 0 0 1.4096 3.0751 -0.2995 C 0 0 0 0 0 0 0.1726 3.7478 -0.3321 C 0 0 0 0 0 0 -1.0026 3.0324 -0.6384 C 0 0 0 0 0 0 2.9078 3.9852 0.0725 S 0 0 0 0 0 0 2.5520 5.1505 0.8949 O 0 0 0 0 0 0 3.9274 3.0273 0.5246 O 0 0 0 0 0 0 3.4140 4.5787 -1.4780 N 0 0 2 0 0 0 2.7588 5.7623 -2.0690 C 0 0 0 0 0 0 1.7723 5.3668 -3.1835 C 0 0 0 0 0 0 2.4371 4.4572 -4.2259 C 0 0 0 0 0 0 3.0331 3.2158 -3.5372 C 0 0 2 0 0 0 2.2199 2.6660 -3.0648 H 0 0 0 0 0 0 4.0383 3.6545 -2.4492 C 0 0 0 0 0 0 3.7060 2.2873 -4.5580 C 0 0 0 0 0 0 4.6307 2.6979 -5.2581 O 0 0 0 0 0 0 3.2389 1.0346 -4.6505 N 0 0 0 0 0 0 3.7927 0.1428 -5.5662 N 0 0 0 0 0 0 -1.8397 1.1001 -1.1290 H 0 0 0 0 0 0 0.3471 -0.0878 -1.0406 H 0 0 0 0 0 0 2.4339 1.1866 -0.5003 H 0 0 0 0 0 0 0.1377 4.8075 -0.1228 H 0 0 0 0 0 0 -1.9545 3.5437 -0.6648 H 0 0 0 0 0 0 2.2535 6.3421 -1.2955 H 0 0 0 0 0 0 3.5328 6.4140 -2.4765 H 0 0 0 0 0 0 0.9064 4.8624 -2.7562 H 0 0 0 0 0 0 1.3887 6.2656 -3.6680 H 0 0 0 0 0 0 1.7096 4.1614 -4.9828 H 0 0 0 0 0 0 3.2213 5.0090 -4.7476 H 0 0 0 0 0 0 4.8904 4.1596 -2.9078 H 0 0 0 0 0 0 4.4497 2.7878 -1.9300 H 0 0 0 0 0 0 2.4666 0.7214 -4.0801 H 0 0 0 0 0 0 4.1935 0.6933 -6.3273 H 0 0 0 0 0 0 4.5675 -0.3489 -5.1240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02532896 > 14_R_17_16_13_15 > 9.33194 > 7.42219e-05 > 1 > 10_R_7_16_11 > 14_R_17_16_13_15 > 10_R_7_16_11 > 14_R_17_16_13_15 > ZINC02532896-575 $$$$ ZINC02535155 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0967 7.1456 2.7188 C 0 0 0 0 0 0 -0.1591 6.6907 1.4328 C 0 0 0 0 0 0 -0.9942 5.5936 1.4292 N 0 0 0 0 0 0 -1.4657 5.3132 2.6655 N 0 0 0 0 0 0 -0.9336 6.2510 3.4460 C 0 0 0 0 0 0 -1.1378 6.4145 4.9269 C 0 0 0 0 0 0 -0.5696 7.2931 5.5771 O 0 0 0 0 0 0 -1.9869 5.5304 5.4620 N 0 0 0 0 0 0 -2.2826 5.5350 6.8274 N 0 0 0 0 0 0 -1.3643 4.7518 0.3074 C 0 0 0 0 0 0 -0.3912 3.6925 0.1123 N 0 0 0 0 0 0 -0.0354 2.6923 0.9964 C 0 0 0 0 0 0 0.9070 1.9422 0.3602 C 0 0 0 0 0 0 1.0799 2.5442 -0.9228 C 0 0 0 0 0 0 0.2831 3.6061 -1.0611 N 0 0 0 0 0 0 2.0113 2.0730 -1.9735 N 0 3 0 0 0 0 2.6831 1.0683 -1.7678 O 0 0 0 0 0 0 2.0680 2.7183 -3.0169 O 0 5 0 0 0 0 1.6930 0.5579 1.0344 Cl 0 0 0 0 0 0 0.4600 7.9896 3.1007 H 0 0 0 0 0 0 0.3167 7.0483 0.5302 H 0 0 0 0 0 0 -2.4031 4.8410 4.8497 H 0 0 0 0 0 0 -1.4958 5.9655 7.3150 H 0 0 0 0 0 0 -3.0936 6.1297 6.9892 H 0 0 0 0 0 0 -1.4370 5.3649 -0.5925 H 0 0 0 0 0 0 -2.3453 4.3095 0.4868 H 0 0 0 0 0 0 -0.4720 2.6110 1.9817 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC02535155 > 56.6664 > 9.98846e-05 > 1 > ZINC02535155-576 $$$$ ZINC02535213 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.3064 -0.6425 0.2505 C 0 0 0 0 0 0 -3.5024 -1.3865 0.1987 C 0 0 0 0 0 0 -4.7551 -0.7284 0.1103 C 0 0 0 0 0 0 -4.7794 0.6794 0.0817 C 0 0 0 0 0 0 -3.5853 1.4236 0.1348 C 0 0 0 0 0 0 -2.3369 0.7705 0.2059 C 0 0 0 0 0 0 -1.0748 1.5824 0.2789 C 0 0 0 0 0 0 -1.0582 2.6920 0.8102 O 0 0 0 0 0 0 -0.0039 1.0511 -0.3262 N 0 0 0 0 0 0 1.2111 1.7348 -0.3553 N 0 0 0 0 0 0 -5.9730 -1.3709 0.0551 O 0 0 0 0 0 0 -5.9791 -2.7627 0.0964 C 0 0 0 0 0 0 -7.3553 -3.2161 0.0303 N 0 0 0 0 0 0 -8.5170 -2.4680 -0.0291 C 0 0 0 0 0 0 -9.5426 -3.3633 -0.0752 C 0 0 0 0 0 0 -8.9317 -4.6528 -0.0394 C 0 0 0 0 0 0 -7.6029 -4.5476 0.0250 N 0 0 0 0 0 0 -9.6536 -5.9457 -0.0690 N 0 3 0 0 0 0 -8.9836 -6.9745 -0.0328 O 0 0 0 0 0 0 -10.8783 -5.9439 -0.1280 O 0 5 0 0 0 0 -11.2189 -2.9482 -0.1591 Cl 0 0 0 0 0 0 -1.3681 -1.1705 0.3392 H 0 0 0 0 0 0 -3.4281 -2.4626 0.2355 H 0 0 0 0 0 0 -5.7262 1.1964 0.0230 H 0 0 0 0 0 0 -3.6271 2.5043 0.1208 H 0 0 0 0 0 0 -0.0799 0.1693 -0.8107 H 0 0 0 0 0 0 1.0030 2.7341 -0.3746 H 0 0 0 0 0 0 1.7091 1.5589 0.5158 H 0 0 0 0 0 0 -5.4423 -3.1788 -0.7582 H 0 0 0 0 0 0 -5.5466 -3.1253 1.0308 H 0 0 0 0 0 0 -8.5123 -1.3876 -0.0334 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02535213 > 42.4038 > 8.46921e-05 > 1 > ZINC02535213-577 $$$$ ZINC02535629 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.3378 1.8023 -0.0407 C 0 0 0 0 0 0 -0.1521 1.0411 -0.0373 C 0 0 0 0 0 0 1.1115 1.6816 0.0081 C 0 0 0 0 0 0 1.1550 3.0929 0.0497 C 0 0 0 0 0 0 -0.0310 3.8496 0.0462 C 0 0 0 0 0 0 -1.2911 3.2144 0.0010 C 0 0 0 0 0 0 -2.5339 4.0113 -0.0024 N 0 3 0 0 0 0 -2.4373 5.2333 0.0347 O 0 0 0 0 0 0 -3.6034 3.4121 -0.0423 O 0 5 0 0 0 0 2.6741 3.9124 0.1058 Cl 0 0 0 0 0 0 2.3172 1.0122 0.0146 O 0 0 0 0 0 0 2.3025 -0.3799 -0.0260 C 0 0 0 0 0 0 3.6731 -0.8536 -0.0116 N 0 0 0 0 0 0 4.8478 -0.1287 0.0260 C 0 0 0 0 0 0 5.8780 -1.0254 0.0235 C 0 0 0 0 0 0 5.2319 -2.2938 -0.0179 C 0 0 0 0 0 0 3.9057 -2.1838 -0.0380 N 0 0 0 0 0 0 6.0291 -3.5685 -0.0336 C 0 0 0 0 0 0 7.2608 -3.5781 -0.0032 O 0 0 0 0 0 0 5.2821 -4.6767 -0.0839 N 0 0 0 0 0 0 5.8600 -5.9485 -0.1137 N 0 0 0 0 0 0 -2.2922 1.2957 -0.0757 H 0 0 0 0 0 0 -0.2435 -0.0339 -0.0703 H 0 0 0 0 0 0 0.0328 4.9276 0.0786 H 0 0 0 0 0 0 1.7962 -0.7903 0.8492 H 0 0 0 0 0 0 1.8334 -0.7385 -0.9437 H 0 0 0 0 0 0 4.8497 0.9524 0.0509 H 0 0 0 0 0 0 6.9387 -0.8211 0.0469 H 0 0 0 0 0 0 4.2767 -4.5671 -0.1173 H 0 0 0 0 0 0 6.7933 -5.8559 -0.5167 H 0 0 0 0 0 0 5.9810 -6.2790 0.8420 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC02535629 > 25.4777 > 0.000148366 > 1 > ZINC02535629-578 $$$$ ZINC02535635 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.5775 7.1966 0.0374 C 0 0 0 0 0 0 5.3824 6.0428 0.0254 C 0 0 0 0 0 0 4.8064 4.7517 -0.0353 C 0 0 0 0 0 0 3.3899 4.6219 -0.0966 C 0 0 0 0 0 0 2.5909 5.7961 -0.0859 C 0 0 0 0 0 0 3.1807 7.0707 -0.0169 C 0 0 0 0 0 0 2.4012 8.1761 -0.0080 F 0 0 0 0 0 0 2.8486 3.3554 -0.1939 O 0 0 0 0 0 0 1.4724 3.1988 -0.0425 C 0 0 0 0 0 0 1.1803 1.7794 0.0123 N 0 0 0 0 0 0 2.0517 0.7116 0.1006 C 0 0 0 0 0 0 1.2964 -0.4259 0.1331 C 0 0 0 0 0 0 -0.0449 0.0476 0.0635 C 0 0 0 0 0 0 -0.1083 1.3752 -0.0044 N 0 0 0 0 0 0 -1.2051 -0.9087 0.0740 C 0 0 0 0 0 0 -1.0554 -2.1291 0.1539 O 0 0 0 0 0 0 -2.4003 -0.3146 -0.0116 N 0 0 0 0 0 0 -3.5860 -1.0535 -0.0239 N 0 0 0 0 0 0 5.7025 3.5738 -0.0357 N 0 3 0 0 0 0 6.8128 3.7090 -0.5410 O 0 0 0 0 0 0 5.3230 2.5341 0.4941 O 0 5 0 0 0 0 5.0275 8.1777 0.0870 H 0 0 0 0 0 0 6.4572 6.1469 0.0687 H 0 0 0 0 0 0 1.5143 5.7552 -0.1406 H 0 0 0 0 0 0 0.9385 3.6228 -0.8945 H 0 0 0 0 0 0 1.1223 3.6451 0.8900 H 0 0 0 0 0 0 3.1239 0.8507 0.1331 H 0 0 0 0 0 0 1.6370 -1.4492 0.1980 H 0 0 0 0 0 0 -2.4214 0.6945 -0.0850 H 0 0 0 0 0 0 -3.3691 -1.9820 -0.3884 H 0 0 0 0 0 0 -3.9074 -1.1786 0.9344 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02535635 > 41.7104 > 0.000193648 > 1 > ZINC02535635-579 $$$$ ZINC02546613 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.5018 2.2599 0.3352 C 0 0 0 0 0 0 6.1481 0.9684 0.1910 C 0 0 0 0 0 0 7.1524 -0.0984 0.0172 C 0 0 0 0 0 0 6.9882 -1.3497 0.6550 C 0 0 0 0 0 0 7.9499 -2.3672 0.4993 C 0 0 0 0 0 0 9.0905 -2.1432 -0.2940 C 0 0 0 0 0 0 9.2688 -0.8993 -0.9277 C 0 0 0 0 0 0 8.3064 0.1172 -0.7697 C 0 0 0 0 0 0 4.8339 0.5310 0.1392 N 0 0 0 0 0 0 3.7394 1.3830 0.2297 N 0 0 0 0 0 0 2.5032 0.9147 0.0377 C 0 0 0 0 0 0 2.2722 -0.2685 -0.2219 O 0 0 0 0 0 0 1.3467 1.9012 0.1501 C 0 0 0 0 0 0 0.0755 1.2424 -0.0843 N 0 0 0 0 0 0 -1.1659 1.8364 -0.0591 C 0 0 0 0 0 0 -2.2904 0.8424 -0.3507 C 0 0 0 0 0 0 -2.0577 -0.3468 -0.5764 O 0 0 0 0 0 0 -3.5305 1.3589 -0.3415 N 0 0 0 0 0 0 -4.2947 0.7351 -0.5292 H 0 0 0 0 0 0 -3.8311 2.6463 -0.1008 C 0 0 0 0 0 0 -4.9806 3.0658 -0.1044 O 0 0 0 0 0 0 -2.7655 3.4446 0.1463 N 0 0 0 0 0 0 -2.9560 4.4200 0.3316 H 0 0 0 0 0 0 -1.4192 3.0938 0.1793 N 0 0 0 0 0 0 7.5428 2.5491 0.3568 H 0 0 0 0 0 0 5.7797 3.0541 0.4383 H 0 0 0 0 0 0 6.1266 -1.5326 1.2806 H 0 0 0 0 0 0 7.8135 -3.3187 0.9927 H 0 0 0 0 0 0 9.8287 -2.9232 -0.4140 H 0 0 0 0 0 0 10.1436 -0.7240 -1.5370 H 0 0 0 0 0 0 8.4531 1.0635 -1.2691 H 0 0 0 0 0 0 4.6179 -0.4326 -0.1002 H 0 0 0 0 0 0 3.9445 2.3460 0.4474 H 0 0 0 0 0 0 1.4823 2.7033 -0.5770 H 0 0 0 0 0 0 1.3481 2.3499 1.1446 H 0 0 0 0 0 0 0.1654 0.2468 -0.2823 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > ZINC02546613 > -37.3637 > 0.000112929 > 1 > ZINC02546613-580 $$$$ ZINC02552048 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.8642 0.3063 -0.3294 C 0 0 0 0 0 0 -4.5052 -0.0987 -0.2530 O 0 0 0 0 0 0 -3.5333 0.8738 -0.1408 C 0 0 0 0 0 0 -3.8135 2.2629 -0.0873 C 0 0 0 0 0 0 -2.7694 3.2011 0.0296 C 0 0 0 0 0 0 -1.4283 2.7689 0.0783 C 0 0 0 0 0 0 -1.1402 1.3874 0.0398 C 0 0 0 0 0 0 -2.1871 0.4462 -0.0694 C 0 0 0 0 0 0 -1.8121 -1.2425 -0.1130 Cl 0 0 0 0 0 0 0.1968 0.9360 0.1468 N 0 0 0 0 0 0 1.2673 1.7386 0.1063 C 0 0 0 0 0 0 2.3984 1.2897 0.2926 O 0 0 0 0 0 0 1.0965 3.2535 -0.1931 C 0 0 2 0 0 0 -0.3159 3.7420 0.2324 C 0 0 0 0 0 0 -0.4931 4.9018 0.6154 O 0 0 0 0 0 0 1.2931 3.5731 -1.6993 C 0 0 0 0 0 0 1.0100 2.6100 -2.7073 C 0 0 0 0 0 0 1.1521 2.9147 -4.0739 C 0 0 0 0 0 0 1.5702 4.1936 -4.4720 C 0 0 0 0 0 0 1.8432 5.1682 -3.4958 C 0 0 0 0 0 0 1.7053 4.8677 -2.1261 C 0 0 0 0 0 0 1.9756 5.8682 -1.2378 O 0 0 0 0 0 0 1.7004 4.4768 -5.7998 O 0 0 0 0 0 0 2.0867 3.8951 0.6060 O 0 0 0 0 0 0 -6.1727 0.8414 0.5697 H 0 0 0 0 0 0 -6.0463 0.9316 -1.2045 H 0 0 0 0 0 0 -6.4971 -0.5766 -0.4194 H 0 0 0 0 0 0 -4.8250 2.6377 -0.1290 H 0 0 0 0 0 0 -3.0002 4.2573 0.0789 H 0 0 0 0 0 0 0.3509 -0.0548 0.2771 H 0 0 0 0 0 0 0.6715 1.6144 -2.4655 H 0 0 0 0 0 0 0.9357 2.1651 -4.8220 H 0 0 0 0 0 0 2.1592 6.1599 -3.7842 H 0 0 0 0 0 0 1.9781 5.5511 -0.3360 H 0 0 0 0 0 0 1.9975 5.3576 -5.9713 H 0 0 0 0 0 0 2.8376 3.3117 0.5571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 24 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 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC02552048 > 13_R_24_11_14_16 > 50.3426 > 8.59744e-05 > 1 > 13_R_24_11_14_16 > 13_R_24_11_14_16 > ZINC02552048-581 $$$$ ZINC02554902 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.0720 0.9705 4.6779 C 0 0 0 0 0 0 2.1173 2.1377 5.4660 C 0 0 0 0 0 0 1.4409 2.1752 6.6986 C 0 0 0 0 0 0 0.7416 1.0442 7.1553 C 0 0 0 0 0 0 0.6837 -0.1192 6.3662 C 0 0 0 0 0 0 1.3496 -0.1592 5.1219 C 0 0 0 0 0 0 1.2903 -1.4126 4.2667 C 0 0 0 0 0 0 0.0524 -1.4454 3.3531 C 0 0 2 0 0 0 -0.8617 -1.4329 3.9471 H 0 0 0 0 0 0 0.0468 -2.6856 2.4512 C 0 0 0 0 0 0 0.0546 -3.8521 2.8415 O 0 0 0 0 0 0 0.0622 -2.1816 1.0951 C 0 0 0 0 0 0 0.0751 -2.8636 -0.1364 C 0 0 0 0 0 0 0.0956 -2.0877 -1.3194 C 0 0 0 0 0 0 0.1023 -0.6750 -1.2391 C 0 0 0 0 0 0 0.0883 -0.0229 0.0096 C 0 0 0 0 0 0 0.0689 -0.7971 1.1793 C 0 0 0 0 0 0 0.0540 -0.3126 2.4610 O 0 0 0 0 0 0 0.0935 1.3388 0.0725 O 0 0 0 0 0 0 0.1220 0.1027 -2.3529 O 0 0 0 0 0 0 0.1492 1.0846 8.3816 O 0 0 0 0 0 0 1.4249 3.3102 7.4522 O 0 0 0 0 0 0 2.5859 0.9518 3.7273 H 0 0 0 0 0 0 2.6575 3.0067 5.1195 H 0 0 0 0 0 0 0.1389 -0.9798 6.7267 H 0 0 0 0 0 0 1.2907 -2.2868 4.9197 H 0 0 0 0 0 0 2.2006 -1.4823 3.6693 H 0 0 0 0 0 0 0.0705 -3.9438 -0.1734 H 0 0 0 0 0 0 0.1062 -2.5702 -2.2861 H 0 0 0 0 0 0 0.0606 1.6188 0.9770 H 0 0 0 0 0 0 0.1205 1.0030 -2.0479 H 0 0 0 0 0 0 0.6772 1.5893 8.9833 H 0 0 0 0 0 0 0.5909 3.4014 7.8894 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC02554902 > 8_R_18_10_7_9 > -2.65738 > 0.000113594 > 1 > 8_R_18_10_7_9 > 8_R_18_10_7_9 > ZINC02554902-582 $$$$ ZINC02555352 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4149 0.6779 2.9357 C 0 0 0 0 0 0 -2.8775 0.5146 1.4894 C 0 0 0 0 0 0 -3.9606 -0.4567 1.2438 C 0 0 0 0 0 0 -4.5848 -1.2019 2.2719 C 0 0 0 0 0 0 -5.6194 -2.1083 1.9715 C 0 0 0 0 0 0 -6.0427 -2.2791 0.6407 C 0 0 0 0 0 0 -5.4266 -1.5392 -0.3868 C 0 0 0 0 0 0 -4.3900 -0.6306 -0.0896 C 0 0 0 0 0 0 -3.8141 0.0665 -1.1251 O 0 0 0 0 0 0 -2.8007 0.9594 -0.9546 C 0 0 0 0 0 0 -2.2724 1.5055 -1.9241 O 0 0 0 0 0 0 -2.3508 1.2093 0.4494 C 0 0 0 0 0 0 -1.2528 2.2655 0.5759 C 0 0 0 0 0 0 0.1660 1.7229 0.4605 C 0 0 0 0 0 0 0.8484 1.5542 1.4696 O 0 0 0 0 0 0 0.6099 1.4436 -0.7717 N 0 0 0 0 0 0 1.8989 0.9527 -0.9614 N 0 0 0 0 0 0 -7.0277 -3.1422 0.3564 N 0 0 0 0 0 0 -3.2295 1.0516 3.5566 H 0 0 0 0 0 0 -2.0902 -0.2839 3.3338 H 0 0 0 0 0 0 -1.5717 1.3538 3.0596 H 0 0 0 0 0 0 -4.2855 -1.0922 3.3028 H 0 0 0 0 0 0 -6.0818 -2.6669 2.7725 H 0 0 0 0 0 0 -5.7412 -1.6602 -1.4130 H 0 0 0 0 0 0 -1.3475 2.7999 1.5192 H 0 0 0 0 0 0 -1.3885 3.0498 -0.1701 H 0 0 0 0 0 0 0.0130 1.5856 -1.5795 H 0 0 0 0 0 0 2.4495 1.2164 -0.1430 H 0 0 0 0 0 0 1.8666 -0.0648 -0.9819 H 0 0 0 0 0 0 -7.3404 -3.3028 -0.5908 H 0 0 0 0 0 0 -7.4709 -3.6999 1.0727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC02555352 > -9.33403 > 8.64424e-05 > 1 > ZINC02555352-583 $$$$ ZINC02555687 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -0.3428 3.8970 -0.6766 C 0 0 0 0 0 0 0.9141 3.2639 -0.7115 C 0 0 0 0 0 0 1.0167 1.8861 -0.4355 C 0 0 0 0 0 0 -0.1332 1.1326 -0.1125 C 0 0 0 0 0 0 -1.3954 1.7732 -0.0960 C 0 0 0 0 0 0 -1.4974 3.1511 -0.3726 C 0 0 0 0 0 0 -0.0065 -0.3372 0.1638 C 0 0 0 0 0 0 0.8608 -1.0213 -0.3759 O 0 0 0 0 0 0 -0.8621 -0.8294 1.0620 N 0 0 0 0 0 0 -0.9874 -2.2354 1.4161 C 0 0 0 0 0 0 -2.4098 -2.6907 1.1028 C 0 0 0 0 0 0 -3.3590 -1.9428 1.3378 O 0 0 0 0 0 0 -2.5653 -3.9132 0.5864 N 0 0 0 0 0 0 -3.8565 -4.4117 0.3448 N 0 0 0 0 0 0 -4.2040 -5.2970 -0.6108 C 0 0 0 0 0 0 -5.6608 -6.0589 -0.6726 S 0 0 0 0 0 0 -3.2426 -5.4988 -1.5274 N 0 0 0 0 0 0 -0.4219 4.9531 -0.8910 H 0 0 0 0 0 0 1.8001 3.8331 -0.9538 H 0 0 0 0 0 0 1.9834 1.4027 -0.4708 H 0 0 0 0 0 0 -2.2962 1.2146 0.1157 H 0 0 0 0 0 0 -2.4634 3.6353 -0.3581 H 0 0 0 0 0 0 -1.5689 -0.2107 1.4312 H 0 0 0 0 0 0 -0.2598 -2.8608 0.8955 H 0 0 0 0 0 0 -0.8049 -2.3499 2.4847 H 0 0 0 0 0 0 -1.8489 -4.6106 0.4531 H 0 0 0 0 0 0 -4.5213 -4.0681 1.0305 H 0 0 0 0 0 0 -2.4439 -4.8899 -1.5745 H 0 0 0 0 0 0 -3.4538 -6.1431 -2.2768 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC02555687 > -72.4438 > 0.000118825 > 1 > ZINC02555687-584 $$$$ ZINC02568614 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.4117 1.7431 0.4984 C 0 0 0 0 0 0 -2.0938 1.2784 0.3250 C 0 0 0 0 0 0 -1.0996 2.1235 -0.2143 C 0 0 0 0 0 0 -1.4513 3.4379 -0.6033 C 0 0 0 0 0 0 -2.7696 3.9040 -0.4295 C 0 0 0 0 0 0 -3.7533 3.0593 0.1257 C 0 0 0 0 0 0 -5.1755 3.5587 0.3209 C 0 0 0 0 0 0 -5.4631 3.8527 1.7161 N 0 0 0 0 0 0 -4.6008 4.2788 2.7108 C 0 0 0 0 0 0 -5.3605 4.4438 3.8291 C 0 0 0 0 0 0 -6.6937 4.1110 3.4434 C 0 0 0 0 0 0 -6.7420 3.7645 2.1561 N 0 0 0 0 0 0 -7.8781 4.1453 4.3321 N 0 3 0 0 0 0 -8.9648 3.8402 3.8482 O 0 0 0 0 0 0 -7.7336 4.4737 5.5046 O 0 5 0 0 0 0 -4.7615 4.9611 5.3662 Cl 0 0 0 0 0 0 0.2948 1.5993 -0.4097 C 0 0 0 0 0 0 0.5049 0.4086 -0.6382 O 0 0 0 0 0 0 1.2811 2.4922 -0.2509 N 0 0 0 0 0 0 2.6156 2.1129 -0.3914 N 0 0 0 0 0 0 -4.1600 1.0833 0.9154 H 0 0 0 0 0 0 -1.8425 0.2639 0.6045 H 0 0 0 0 0 0 -0.7205 4.0942 -1.0536 H 0 0 0 0 0 0 -3.0228 4.9100 -0.7337 H 0 0 0 0 0 0 -5.3513 4.4599 -0.2677 H 0 0 0 0 0 0 -5.8754 2.8020 -0.0380 H 0 0 0 0 0 0 -3.5429 4.4197 2.5425 H 0 0 0 0 0 0 1.0668 3.4507 -0.0209 H 0 0 0 0 0 0 2.9604 1.7806 0.5076 H 0 0 0 0 0 0 2.6438 1.3148 -1.0276 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02568614 > 47.3374 > 0.000129389 > 1 > ZINC02568614-585 $$$$ ZINC02568954 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6748 -2.4707 0.6030 C 0 0 0 0 0 0 -2.4254 -1.3119 0.1424 N 0 0 0 0 0 0 -3.7632 -1.1346 0.0428 C 0 0 0 0 0 0 -4.0877 0.0601 -0.4635 N 0 0 0 0 0 0 -2.9009 0.7168 -0.6855 N 0 0 0 0 0 0 -1.9490 -0.1352 -0.3078 C 0 0 0 0 0 0 -0.2190 0.2064 -0.3756 S 0 0 0 0 0 0 -0.2806 1.9013 -1.0576 C 0 0 0 0 0 0 1.0823 2.5623 -1.2676 C 0 0 0 0 0 0 1.1500 3.6761 -1.7839 O 0 0 0 0 0 0 2.1734 1.8929 -0.8709 N 0 0 0 0 0 0 3.4449 2.4449 -1.0187 N 0 0 0 0 0 0 -4.7802 -2.1127 0.4220 C 0 0 0 0 0 0 -5.8566 -2.3871 -0.4417 C 0 0 0 0 0 0 -6.8140 -3.3334 -0.0470 C 0 0 0 0 0 0 -6.7479 -3.9987 1.1215 N 0 0 0 0 0 0 -5.7240 -3.7295 1.9517 C 0 0 0 0 0 0 -4.7153 -2.8011 1.6495 C 0 0 0 0 0 0 -1.4353 -2.3559 1.6602 H 0 0 0 0 0 0 -2.2539 -3.3829 0.4595 H 0 0 0 0 0 0 -0.7483 -2.5704 0.0372 H 0 0 0 0 0 0 -0.7993 1.8838 -2.0168 H 0 0 0 0 0 0 -0.8644 2.5367 -0.3908 H 0 0 0 0 0 0 2.0734 0.9814 -0.4435 H 0 0 0 0 0 0 3.8176 2.1774 -1.9279 H 0 0 0 0 0 0 3.3387 3.4602 -1.0322 H 0 0 0 0 0 0 -5.9497 -1.8712 -1.3869 H 0 0 0 0 0 0 -7.6528 -3.5653 -0.6867 H 0 0 0 0 0 0 -5.7072 -4.2723 2.8853 H 0 0 0 0 0 0 -3.9212 -2.6132 2.3559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02568954 > -45.3703 > 0.000166917 > 1 > ZINC02568954-586 $$$$ ZINC02578229 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -4.0659 -0.7897 0.3675 C 0 0 0 0 0 0 -5.0835 0.0489 -0.1234 C 0 0 0 0 0 0 -4.7553 1.3142 -0.6446 C 0 0 0 0 0 0 -3.4136 1.7404 -0.6786 C 0 0 0 0 0 0 -2.3823 0.9021 -0.1948 C 0 0 0 0 0 0 -2.7224 -0.3676 0.3356 C 0 0 0 0 0 0 -1.0547 1.4122 -0.2592 N 0 0 0 0 0 0 0.1211 0.8058 -0.0334 C 0 0 0 0 0 0 0.2511 -0.3733 0.2890 O 0 0 0 0 0 0 1.3551 1.6876 -0.2127 C 0 0 0 0 0 0 2.6744 0.9513 0.1002 C 0 0 0 0 0 0 3.9043 1.8401 -0.0617 C 0 0 0 0 0 0 3.7957 3.0129 -0.4199 O 0 0 0 0 0 0 5.0892 1.2775 0.2055 N 0 0 0 0 0 0 6.2619 2.0207 0.0957 N 0 0 0 0 0 0 -3.0448 3.3038 -1.3200 Cl 0 0 0 0 0 0 -4.3133 -1.7607 0.7725 H 0 0 0 0 0 0 -6.1137 -0.2764 -0.0980 H 0 0 0 0 0 0 -5.5337 1.9624 -1.0193 H 0 0 0 0 0 0 -1.9747 -1.0382 0.7299 H 0 0 0 0 0 0 -0.9977 2.3745 -0.5595 H 0 0 0 0 0 0 1.3724 2.0564 -1.2393 H 0 0 0 0 0 0 1.2562 2.5591 0.4363 H 0 0 0 0 0 0 2.6537 0.5725 1.1230 H 0 0 0 0 0 0 2.7819 0.0876 -0.5573 H 0 0 0 0 0 0 5.1513 0.3160 0.5097 H 0 0 0 0 0 0 6.6193 1.9354 -0.8542 H 0 0 0 0 0 0 6.0147 3.0025 0.2283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 M END > ZINC02578229 > -23.132 > 0.000100893 > 1 > ZINC02578229-587 $$$$ ZINC02578461 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.6614 -1.4570 2.5094 C 0 0 0 0 0 0 -2.0340 -1.0862 1.3054 C 0 0 0 0 0 0 -2.2882 0.1782 0.7361 C 0 0 0 0 0 0 -3.1820 1.0645 1.3735 C 0 0 0 0 0 0 -3.8262 0.6961 2.5746 C 0 0 0 0 0 0 -3.5497 -0.5683 3.1462 C 0 0 0 0 0 0 -4.7517 1.6691 3.2468 C 0 0 0 0 0 0 -4.5775 2.8837 3.1505 O 0 0 0 0 0 0 -5.7979 1.1323 3.8885 N 0 0 0 0 0 0 -6.7306 1.9430 4.5344 N 0 0 0 0 0 0 -1.5862 0.5896 -0.5461 C 0 0 0 0 0 0 -0.2156 0.9970 -0.2868 N 0 0 0 0 0 0 0.2578 1.8390 0.7027 C 0 0 0 0 0 0 1.6044 1.9247 0.5159 C 0 0 0 0 0 0 1.8895 1.1117 -0.6222 C 0 0 0 0 0 0 0.7739 0.5617 -1.1046 N 0 0 0 0 0 0 3.2327 0.8958 -1.2079 N 0 3 0 0 0 0 3.3167 0.1644 -2.1909 O 0 0 0 0 0 0 4.2015 1.4474 -0.6972 O 0 5 0 0 0 0 2.6847 2.8517 1.4970 Cl 0 0 0 0 0 0 -2.4524 -2.4218 2.9497 H 0 0 0 0 0 0 -1.3463 -1.7691 0.8258 H 0 0 0 0 0 0 -3.3770 2.0392 0.9464 H 0 0 0 0 0 0 -4.0017 -0.8634 4.0823 H 0 0 0 0 0 0 -5.9249 0.1312 3.9040 H 0 0 0 0 0 0 -6.2608 2.8137 4.7868 H 0 0 0 0 0 0 -7.4679 2.1883 3.8758 H 0 0 0 0 0 0 -2.1115 1.4170 -1.0247 H 0 0 0 0 0 0 -1.5938 -0.2443 -1.2504 H 0 0 0 0 0 0 -0.3901 2.2884 1.4416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02578461 > 46.2695 > 0.00016942 > 1 > ZINC02578461-588 $$$$ ZINC02592623 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.8165 -0.4615 0.0439 C 0 0 0 0 0 0 -6.1030 -1.0366 0.0576 C 0 0 0 0 0 0 -7.2434 -0.2126 0.0488 C 0 0 0 0 0 0 -7.0977 1.1870 0.0264 C 0 0 0 0 0 0 -5.8117 1.7635 0.0127 C 0 0 0 0 0 0 -4.6604 0.9449 0.0214 C 0 0 0 0 0 0 -3.3301 1.5744 0.0068 C 0 0 0 0 0 0 -2.2466 0.8831 0.0135 N 0 0 0 0 0 0 -1.0763 1.5671 -0.0012 N 0 0 0 0 0 0 0.1398 1.0077 -0.0020 C 0 0 0 0 0 0 0.3717 -0.2025 0.0089 O 0 0 0 0 0 0 1.2391 2.0083 -0.0209 C 0 0 0 0 0 0 2.5082 1.6017 -0.0414 N 0 0 0 0 0 0 2.8161 0.6381 -0.0468 H 0 0 0 0 0 0 3.3276 2.6773 -0.0585 N 0 0 0 0 0 0 2.4522 3.6722 -0.0493 C 0 0 0 0 0 0 1.1345 3.3387 -0.0187 N 0 0 0 0 0 0 2.8410 5.0007 -0.0620 N 0 0 0 0 0 0 -8.9798 -0.9879 0.0674 Br 0 0 0 0 0 0 -3.9508 -1.1093 0.0508 H 0 0 0 0 0 0 -6.2162 -2.1107 0.0747 H 0 0 0 0 0 0 -7.9758 1.8160 0.0197 H 0 0 0 0 0 0 -5.7180 2.8399 -0.0045 H 0 0 0 0 0 0 -3.2849 2.6650 -0.0103 H 0 0 0 0 0 0 -1.1117 2.5783 -0.0143 H 0 0 0 0 0 0 3.8121 5.2016 0.1149 H 0 0 0 0 0 0 2.1508 5.6974 0.1628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC02592623 > -30.3165 > 4.52231e-05 > 1 > ZINC02592623-589 $$$$ ZINC02605967 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -6.8402 2.4478 1.5128 C 0 0 0 0 0 0 -5.4487 2.6617 1.5224 C 0 0 0 0 0 0 -4.5777 1.7721 0.8463 C 0 0 0 0 0 0 -5.1359 0.6622 0.1632 C 0 0 0 0 0 0 -6.5288 0.4473 0.1600 C 0 0 0 0 0 0 -7.3804 1.3414 0.8323 C 0 0 0 0 0 0 -7.0609 -0.6258 -0.4914 O 0 0 0 0 0 0 -3.1598 1.9927 0.8560 N 0 0 0 0 0 0 -2.5716 3.1825 0.6299 C 0 0 0 0 0 0 -3.1333 4.2417 0.3507 O 0 0 0 0 0 0 -1.0524 3.0842 0.7326 C 0 0 2 0 0 0 -0.7083 3.7322 1.5391 H 0 0 0 0 0 0 -0.2937 3.3054 -0.6049 C 0 0 2 0 0 0 -0.6063 4.1998 -1.1464 H 0 0 0 0 0 0 -0.5184 1.9893 -1.3534 C 0 0 0 0 0 0 0.0265 1.1418 -0.1975 C 0 0 2 0 0 0 0.0063 0.0633 -0.3642 H 0 0 0 0 0 0 -0.8212 1.5991 1.0167 C 0 0 2 0 0 0 -0.3265 1.4222 1.9722 H 0 0 0 0 0 0 -2.2372 1.0339 1.0590 C 0 0 0 0 0 0 -2.4459 -0.1627 1.2598 O 0 0 0 0 0 0 1.4450 1.7251 -0.0278 C 0 0 2 0 0 0 1.8274 1.5634 0.9821 H 0 0 0 0 0 0 1.2313 3.2228 -0.3698 C 0 0 2 0 0 0 1.7557 3.5041 -1.2858 H 0 0 0 0 0 0 1.6529 4.0670 0.6790 O 0 0 0 0 0 0 2.3184 1.1266 -0.9599 O 0 0 0 0 0 0 -7.4956 3.1344 2.0279 H 0 0 0 0 0 0 -5.0599 3.5206 2.0515 H 0 0 0 0 0 0 -4.4928 -0.0300 -0.3603 H 0 0 0 0 0 0 -8.4482 1.1771 0.8268 H 0 0 0 0 0 0 -6.4096 -1.2075 -0.8510 H 0 0 0 0 0 0 0.0751 1.9030 -2.2664 H 0 0 0 0 0 0 -1.5589 1.7860 -1.6097 H 0 0 0 0 0 0 2.5978 4.1093 0.6755 H 0 0 0 0 0 0 3.1971 1.4376 -0.8021 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 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 22 24 1 0 0 0 22 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC02605967 > 11_R_9_18_13_12 > 13_S_24_11_15_14 > 16_R_22_18_15_17 > 18_S_20_11_16_19 > 22_R_27_24_16_23 > 24_R_26_22_13_25 > 60.0421 > 0.000157582 > 1 > 11_R_9_18_13_12 > 13_S_24_11_15_14 > 16_R_22_18_15_17 > 18_S_20_11_16_19 > 22_R_27_24_16_23 > 24_R_26_22_13_25 > 11_R_9_18_13_12 > 13_S_24_11_15_14 > 16_R_22_18_15_17 > 18_S_20_11_16_19 > 22_R_27_24_16_23 > 24_R_26_22_13_25 > ZINC02605967-590 $$$$ ZINC02606552 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.7758 0.5413 4.9679 C 0 0 0 0 0 0 1.4412 0.0838 3.8211 C 0 0 0 0 0 0 1.0121 0.3790 2.5838 N 0 0 0 0 0 0 -0.0760 1.1273 2.5041 C 0 0 0 0 0 0 -0.7828 1.6133 3.5061 N 0 0 0 0 0 0 -0.7118 1.5640 6.6299 H 0 0 0 0 0 0 -0.3614 1.3233 4.7441 C 0 0 0 0 0 0 -1.0715 1.8116 5.7962 O 0 0 0 0 0 0 -0.5381 1.4452 1.2574 N 0 0 0 0 0 0 0.0464 1.0430 -0.0040 C 0 0 0 0 0 0 -0.7510 1.5911 -1.1903 C 0 0 0 0 0 0 -0.1665 1.1884 -2.4573 N 0 0 0 0 0 0 -0.7088 1.5609 -3.6739 C 0 0 0 0 0 0 -0.0043 1.0755 -4.7795 N 0 0 0 0 0 0 0.8176 0.5101 -4.6638 H 0 0 0 0 0 0 -0.3570 1.3174 -6.0605 C 0 0 0 0 0 0 0.3045 0.8617 -6.9897 O 0 0 0 0 0 0 -1.5525 2.1399 -6.2214 C 0 0 0 0 0 0 -2.2009 2.5867 -5.1233 C 0 0 0 0 0 0 -1.7679 2.2895 -3.8278 N 0 0 0 0 0 0 1.1394 0.2911 5.9522 H 0 0 0 0 0 0 2.3287 -0.5265 3.8985 H 0 0 0 0 0 0 -1.3682 2.0160 1.2563 H 0 0 0 0 0 0 0.0818 -0.0470 -0.0344 H 0 0 0 0 0 0 1.0769 1.4000 -0.0347 H 0 0 0 0 0 0 -1.7824 1.2357 -1.1501 H 0 0 0 0 0 0 -0.7878 2.6814 -1.1506 H 0 0 0 0 0 0 0.6606 0.6195 -2.3703 H 0 0 0 0 0 0 -1.9070 2.3832 -7.2118 H 0 0 0 0 0 0 -3.0884 3.1973 -5.1999 H 0 0 0 0 0 0 1 21 1 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 2 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 M END > ZINC02606552 > -178.516 > 0.000199046 > 1 > ZINC02606552-591 $$$$ ZINC02607036 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.9216 -2.0254 0.6214 C 0 0 0 0 0 0 1.7539 -1.5005 0.0221 C 0 0 0 0 0 0 1.3365 -0.2187 0.4087 C 0 0 0 0 0 0 2.0326 0.5148 1.3449 C 0 0 0 0 0 0 3.1948 0.0181 1.9557 C 0 0 0 0 0 0 3.6539 -1.2696 1.5829 C 0 0 0 0 0 0 4.8248 -1.7471 2.2339 N 0 0 0 0 0 0 5.6503 -2.7546 1.8947 C 0 0 0 0 0 0 5.5097 -3.4621 0.9009 O 0 0 0 0 0 0 6.8431 -3.0212 2.8160 C 0 0 0 0 0 0 7.1302 -1.7553 4.0996 S 0 0 0 0 0 0 8.5774 -2.4459 4.9141 C 0 0 0 0 0 0 9.1215 -1.6500 6.0649 C 0 0 0 0 0 0 8.6192 -0.5912 6.4408 O 0 0 0 0 0 0 10.2084 -2.1784 6.6676 N 0 0 0 0 0 0 10.5973 -1.6691 7.4418 H 0 0 0 0 0 0 10.8191 -3.3309 6.3221 C 0 0 0 0 0 0 11.8036 -3.7580 6.9094 O 0 0 0 0 0 0 10.2575 -3.9798 5.2741 N 0 0 0 0 0 0 10.6730 -4.8500 4.9693 H 0 0 0 0 0 0 9.1472 -3.5567 4.5647 N 0 0 0 0 0 0 1.4161 1.7085 1.5378 O 0 0 0 0 0 0 0.3006 1.7065 0.6836 C 0 0 0 0 0 0 0.2606 0.4897 -0.0169 O 0 0 0 0 0 0 3.2316 -3.0176 0.3302 H 0 0 0 0 0 0 1.1974 -2.0682 -0.7084 H 0 0 0 0 0 0 3.7155 0.6197 2.6856 H 0 0 0 0 0 0 5.1196 -1.2246 3.0455 H 0 0 0 0 0 0 6.6897 -3.9897 3.2930 H 0 0 0 0 0 0 7.7357 -3.1085 2.1953 H 0 0 0 0 0 0 0.3795 2.5329 -0.0238 H 0 0 0 0 0 0 -0.6112 1.8206 1.2711 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC02607036 > 4.96378 > 0.00011993 > 1 > ZINC02607036-592 $$$$ ZINC02623424 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.9948 1.9778 -2.3011 C 0 0 0 0 0 0 0.1995 0.8190 -2.3773 C 0 0 0 0 0 0 -0.6383 0.4653 -1.3021 C 0 0 0 0 0 0 -0.6831 1.2655 -0.1406 C 0 0 0 0 0 0 0.1056 2.4365 -0.0765 C 0 0 0 0 0 0 0.9456 2.7876 -1.1507 C 0 0 0 0 0 0 -1.5922 0.8765 1.0215 C 0 0 0 0 0 0 -0.8141 0.7212 2.3324 C 0 0 0 0 0 0 -1.1605 1.3915 3.3037 O 0 0 0 0 0 0 0.2125 -0.1463 2.2997 N 0 0 0 0 0 0 1.1454 -0.3855 3.2364 C 0 0 0 0 0 0 1.1908 0.1346 4.3486 O 0 0 0 0 0 0 2.2427 -1.3825 2.8620 C 0 0 0 0 0 0 3.2306 -0.8826 1.4117 S 0 0 0 0 0 0 2.2751 -1.5926 0.1157 C 0 0 0 0 0 0 2.7362 -1.6589 -1.1386 N 0 0 0 0 0 0 3.6202 -1.3269 -1.4820 H 0 0 0 0 0 0 1.7365 -2.2580 -1.7870 C 0 0 0 0 0 0 0.6945 -2.5561 -1.0173 N 0 0 0 0 0 0 1.0459 -2.1086 0.2420 N 0 0 0 0 0 0 1.8209 -2.5188 -3.1360 N 0 0 0 0 0 0 1.6336 2.2519 -3.1282 H 0 0 0 0 0 0 0.2300 0.1971 -3.2606 H 0 0 0 0 0 0 -1.2390 -0.4310 -1.3746 H 0 0 0 0 0 0 0.0715 3.0707 0.7995 H 0 0 0 0 0 0 1.5465 3.6839 -1.0929 H 0 0 0 0 0 0 -2.1171 -0.0551 0.8081 H 0 0 0 0 0 0 -2.3557 1.6459 1.1439 H 0 0 0 0 0 0 0.3139 -0.6594 1.4347 H 0 0 0 0 0 0 2.9275 -1.4570 3.7075 H 0 0 0 0 0 0 1.8225 -2.3802 2.7342 H 0 0 0 0 0 0 2.6348 -2.3293 -3.6991 H 0 0 0 0 0 0 1.0605 -3.0099 -3.5857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02623424 > -62.3976 > 0.000156442 > 1 > ZINC02623424-593 $$$$ ZINC02640780 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 3.8191 -0.3403 0.7913 C 0 0 0 0 0 0 4.6713 0.6182 0.2946 C 0 0 0 0 0 0 3.8787 1.8680 -0.6173 S 0 0 0 0 0 0 2.3194 1.1031 -0.3432 C 0 0 0 0 0 0 2.4420 -0.0822 0.4339 C 0 0 0 0 0 0 1.3834 -0.8186 0.7615 N 0 0 0 0 0 0 0.2172 -0.3604 0.3028 C 0 0 0 0 0 0 -0.0101 0.7269 -0.4261 N 0 0 0 0 0 0 1.6731 3.0247 -1.6693 H 0 0 0 0 0 0 1.0422 1.4745 -0.7592 C 0 0 0 0 0 0 0.8502 2.5961 -1.5037 O 0 0 0 0 0 0 -0.9960 -1.2069 0.6195 C 0 0 0 0 0 0 -1.1937 -2.4820 -0.6619 S 0 0 0 0 0 0 -2.6564 -3.2307 -0.0519 C 0 0 0 0 0 0 -3.2798 -4.1912 -0.7453 N 0 0 0 0 0 0 -3.0091 -4.5698 -1.6351 H 0 0 0 0 0 0 -4.3174 -4.4917 0.0368 C 0 0 0 0 0 0 -4.3706 -3.7838 1.1597 N 0 0 0 0 0 0 -3.2693 -2.9470 1.1032 N 0 0 0 0 0 0 -5.2263 -5.4588 -0.3311 N 0 0 0 0 0 0 4.1063 -1.1970 1.3808 H 0 0 0 0 0 0 5.7457 0.6640 0.4147 H 0 0 0 0 0 0 -0.8784 -1.6749 1.5976 H 0 0 0 0 0 0 -1.8882 -0.5804 0.6618 H 0 0 0 0 0 0 -5.1790 -5.9836 -1.1893 H 0 0 0 0 0 0 -6.0019 -5.6547 0.2861 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 1 0 0 0 20 26 1 0 0 0 M END > ZINC02640780 > -149.514 > 0.000116557 > 1 > ZINC02640780-594 $$$$ ZINC02643663 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.9969 2.1207 -0.8167 C 0 0 0 0 0 0 -1.0318 3.5287 -0.7840 C 0 0 0 0 0 0 -0.0908 4.2417 -0.0184 C 0 0 0 0 0 0 0.8926 3.5466 0.7086 C 0 0 0 0 0 0 0.9320 2.1390 0.6763 C 0 0 0 0 0 0 -0.0188 1.4119 -0.0780 C 0 0 0 0 0 0 0.0190 -0.0141 -0.0972 N 0 0 0 0 0 0 -1.1403 -0.8036 0.0028 C 0 0 0 0 0 0 -0.8079 -2.1435 -0.1346 C 0 0 0 0 0 0 -1.7855 -3.1515 -0.0536 C 0 0 0 0 0 0 -3.1321 -2.7331 0.1880 C 0 0 0 0 0 0 -3.4203 -1.3362 0.3437 C 0 0 0 0 0 0 -4.6545 -0.8465 0.5906 N 0 0 0 0 0 0 -4.2121 -3.7130 0.2864 C 0 0 0 0 0 0 -5.0746 -4.4767 0.3665 N 0 0 0 0 0 0 -1.4064 -4.4404 -0.2001 N 0 0 0 0 0 0 0.6819 -2.2874 -0.3413 C 0 0 0 0 0 0 1.0943 -0.8089 -0.2865 C 0 0 0 0 0 0 2.2601 -0.4458 -0.3996 O 0 0 0 0 0 0 -0.1442 5.9632 0.0243 Cl 0 0 0 0 0 0 -1.7071 1.6010 -1.4423 H 0 0 0 0 0 0 -1.7700 4.0717 -1.3569 H 0 0 0 0 0 0 1.6221 4.0964 1.2866 H 0 0 0 0 0 0 1.7030 1.6261 1.2351 H 0 0 0 0 0 0 -5.4623 -1.4533 0.6869 H 0 0 0 0 0 0 -4.8522 0.1359 0.7229 H 0 0 0 0 0 0 -0.4448 -4.7070 -0.3734 H 0 0 0 0 0 0 -2.0565 -5.2180 -0.1543 H 0 0 0 0 0 0 0.9209 -2.7263 -1.3102 H 0 0 0 0 0 0 1.1539 -2.8571 0.4595 H 0 0 0 0 0 0 -2.4151 -0.4275 0.2473 N 0 3 0 0 0 0 -2.5860 0.5740 0.3729 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 2 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 3 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC02643663 > 91.161 > 0.000162066 > 1 > ZINC02643663-595 $$$$ ZINC02648730 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.8238 11.3754 0.6207 C 0 0 0 0 0 0 -5.2599 10.3936 -0.3076 O 0 0 0 0 0 0 -4.5804 9.1964 -0.3560 C 0 0 0 0 0 0 -5.0267 8.2467 -1.2945 C 0 0 0 0 0 0 -4.3943 6.9949 -1.4168 C 0 0 0 0 0 0 -3.2885 6.6716 -0.5960 C 0 0 0 0 0 0 -2.8451 7.6168 0.3521 C 0 0 0 0 0 0 -3.4794 8.8686 0.4718 C 0 0 0 0 0 0 -2.6031 5.4272 -0.6421 N 0 0 0 0 0 0 -2.6166 4.4645 -1.5810 C 0 0 0 0 0 0 -3.2635 4.5161 -2.6234 O 0 0 0 0 0 0 -1.7511 3.2336 -1.3088 C 0 0 0 0 0 0 -0.5927 3.4027 0.0958 S 0 0 0 0 0 0 0.1689 1.8197 0.0088 C 0 0 0 0 0 0 1.1863 1.4947 0.8156 N 0 0 0 0 0 0 1.6162 2.0682 1.5186 H 0 0 0 0 0 0 1.4670 0.2448 0.4439 C 0 0 0 0 0 0 0.6918 -0.2155 -0.5314 N 0 0 0 0 0 0 -0.1703 0.8279 -0.8211 N 0 0 0 0 0 0 2.4806 -0.4646 1.0488 N 0 0 0 0 0 0 -4.9044 11.0165 1.6476 H 0 0 0 0 0 0 -3.7957 11.6818 0.4233 H 0 0 0 0 0 0 -5.4540 12.2601 0.5308 H 0 0 0 0 0 0 -5.8683 8.4813 -1.9295 H 0 0 0 0 0 0 -4.7834 6.2993 -2.1447 H 0 0 0 0 0 0 -2.0075 7.3933 0.9962 H 0 0 0 0 0 0 -3.1017 9.5606 1.2082 H 0 0 0 0 0 0 -1.9652 5.2379 0.1168 H 0 0 0 0 0 0 -1.1848 3.0078 -2.2133 H 0 0 0 0 0 0 -2.4145 2.3867 -1.1299 H 0 0 0 0 0 0 3.0654 -0.1053 1.7856 H 0 0 0 0 0 0 2.6630 -1.4083 0.7367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02648730 > -43.5586 > 0.000126604 > 1 > ZINC02648730-596 $$$$ ZINC02649699 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.1723 -1.7537 0.3027 C 0 0 0 0 0 0 2.0011 -1.1659 -0.2270 C 0 0 0 0 0 0 1.4177 -0.1075 0.4845 C 0 0 0 0 0 0 1.9583 0.3521 1.6660 C 0 0 0 0 0 0 3.1201 -0.2133 2.2145 C 0 0 0 0 0 0 3.7440 -1.2785 1.5188 C 0 0 0 0 0 0 4.9100 -1.8368 2.1113 N 0 0 0 0 0 0 5.8560 -2.6318 1.5807 C 0 0 0 0 0 0 5.8636 -3.0246 0.4174 O 0 0 0 0 0 0 6.9930 -3.0548 2.5116 C 0 0 0 0 0 0 7.0534 -2.1622 4.1062 S 0 0 0 0 0 0 8.4744 -2.9364 4.7950 C 0 0 0 0 0 0 8.9799 -2.5385 5.9688 N 0 0 0 0 0 0 8.6423 -1.8017 6.5614 H 0 0 0 0 0 0 10.0205 -3.3570 6.1319 C 0 0 0 0 0 0 10.1841 -4.2264 5.1413 N 0 0 0 0 0 0 9.1589 -3.9491 4.2536 N 0 0 0 0 0 0 10.8242 -3.2691 7.2467 N 0 0 0 0 0 0 1.2016 1.3713 2.1467 O 0 0 0 0 0 0 0.1589 1.5442 1.2209 C 0 0 0 0 0 0 0.3045 0.6076 0.1844 O 0 0 0 0 0 0 3.6113 -2.5761 -0.2418 H 0 0 0 0 0 0 1.5660 -1.5212 -1.1491 H 0 0 0 0 0 0 3.5176 0.1705 3.1419 H 0 0 0 0 0 0 5.1038 -1.5641 3.0639 H 0 0 0 0 0 0 6.8959 -4.1246 2.6999 H 0 0 0 0 0 0 7.9373 -2.9094 1.9852 H 0 0 0 0 0 0 10.6936 -2.6036 7.9912 H 0 0 0 0 0 0 11.6040 -3.9062 7.3320 H 0 0 0 0 0 0 0.1982 2.5534 0.8091 H 0 0 0 0 0 0 -0.8008 1.3942 1.7170 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC02649699 > -30.8373 > 7.11946e-05 > 1 > ZINC02649699-597 $$$$ ZINC02656103 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.3131 3.9481 -0.2664 C 0 0 0 0 0 0 1.0903 3.0673 -1.0419 C 0 0 0 0 0 0 0.7241 1.7110 -1.1470 C 0 0 0 0 0 0 -0.4154 1.2211 -0.4709 C 0 0 0 0 0 0 -1.2003 2.1174 0.2939 C 0 0 0 0 0 0 -0.8336 3.4739 0.3984 C 0 0 0 0 0 0 -0.7968 -0.2252 -0.6078 C 0 0 0 0 0 0 -0.5097 -0.8781 -1.6121 O 0 0 0 0 0 0 -1.4025 -0.7761 0.4466 N 0 0 0 0 0 0 -1.7784 -2.1239 0.4103 N 0 0 0 0 0 0 -2.4550 -2.6547 1.4318 C 0 0 0 0 0 0 -2.7424 -1.9887 2.4256 O 0 0 0 0 0 0 -2.8590 -4.1261 1.3430 C 0 0 0 0 0 0 -2.7824 -4.8356 -0.3379 S 0 0 0 0 0 0 -3.3157 -6.4692 0.0315 C 0 0 0 0 0 0 -3.4711 -7.3821 -0.9347 N 0 0 0 0 0 0 -3.3169 -7.2601 -1.9196 H 0 0 0 0 0 0 -3.8730 -8.4590 -0.2580 C 0 0 0 0 0 0 -3.9726 -8.2671 1.0527 N 0 0 0 0 0 0 -3.6029 -6.9473 1.2467 N 0 0 0 0 0 0 -4.1476 -9.6425 -0.9063 N 0 0 0 0 0 0 0.5928 4.9889 -0.1875 H 0 0 0 0 0 0 1.9660 3.4314 -1.5598 H 0 0 0 0 0 0 1.3215 1.0408 -1.7499 H 0 0 0 0 0 0 -2.0934 1.7787 0.7990 H 0 0 0 0 0 0 -1.4355 4.1532 0.9851 H 0 0 0 0 0 0 -1.6462 -0.3367 1.3246 H 0 0 0 0 0 0 -1.5148 -2.5763 -0.4578 H 0 0 0 0 0 0 -2.2088 -4.6974 2.0063 H 0 0 0 0 0 0 -3.8749 -4.2273 1.7270 H 0 0 0 0 0 0 -4.0693 -9.7764 -1.9014 H 0 0 0 0 0 0 -4.4501 -10.4359 -0.3585 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC02656103 > -58.2847 > 8.42924e-05 > 1 > ZINC02656103-598 $$$$ ZINC02657602 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.7364 6.8069 -4.7612 C 0 0 0 0 0 0 -2.7993 5.7535 -5.6947 C 0 0 0 0 0 0 -2.9900 4.4293 -5.2527 C 0 0 0 0 0 0 -3.1170 4.1583 -3.8753 C 0 0 0 0 0 0 -3.0544 5.2100 -2.9393 C 0 0 0 0 0 0 -2.8644 6.5367 -3.3841 C 0 0 0 0 0 0 -3.1987 4.8867 -1.4850 C 0 0 0 0 0 0 -3.2449 5.7809 -0.6383 O 0 0 0 0 0 0 -3.2920 3.5709 -1.1866 N 0 0 0 0 0 0 -3.3914 2.5795 -2.2155 N 0 0 0 0 0 0 -3.3094 2.8263 -3.4453 N 0 0 0 0 0 0 -3.3993 3.1186 0.2066 C 0 0 0 0 0 0 -2.7840 1.4111 0.4495 S 0 0 0 0 0 0 -1.0578 1.6745 0.2239 C 0 0 0 0 0 0 -0.2153 0.6447 0.0742 N 0 0 0 0 0 0 -0.4433 -0.3332 0.0700 H 0 0 0 0 0 0 0.9645 1.2498 -0.0697 C 0 0 0 0 0 0 0.9020 2.5753 -0.0147 N 0 0 0 0 0 0 -0.4380 2.8587 0.1829 N 0 0 0 0 0 0 2.1177 0.5204 -0.2563 N 0 0 0 0 0 0 -2.5892 7.8226 -5.0997 H 0 0 0 0 0 0 -2.7005 5.9614 -6.7503 H 0 0 0 0 0 0 -3.0375 3.6235 -5.9709 H 0 0 0 0 0 0 -2.8153 7.3456 -2.6681 H 0 0 0 0 0 0 -4.4487 3.1545 0.4984 H 0 0 0 0 0 0 -2.8645 3.7834 0.8881 H 0 0 0 0 0 0 2.1534 -0.4851 -0.2982 H 0 0 0 0 0 0 2.9915 1.0165 -0.3627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC02657602 > -17.1553 > 0.000168797 > 1 > ZINC02657602-599 $$$$ ZINC02661506 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 1.2253 -2.2654 -0.1104 C 0 0 0 0 0 0 1.2298 -0.7517 -0.0585 C 0 0 0 0 0 0 2.4486 -0.0448 -0.0618 C 0 0 0 0 0 0 2.4461 1.3621 -0.0183 C 0 0 0 0 0 0 1.2293 2.0701 0.0403 C 0 0 0 0 0 0 0.0005 1.3704 0.0246 C 0 0 0 0 0 0 0.0117 -0.0421 -0.0200 C 0 0 0 0 0 0 -1.2334 2.1675 0.0483 C 0 0 0 0 0 0 -1.1327 3.5327 0.3484 C 0 0 0 0 0 0 -2.3163 4.2853 0.3737 C 0 0 0 0 0 0 -3.5283 3.6329 0.0761 C 0 0 0 0 0 0 -4.7575 4.3062 0.0729 C 0 0 0 0 0 0 -4.8352 5.6362 0.3529 O 0 0 0 0 0 0 -5.8996 3.6757 -0.2053 N 0 0 0 0 0 0 -5.7399 5.9033 0.2959 H 0 0 0 0 0 0 -5.7875 2.3905 -0.4784 C 0 0 0 0 0 0 -4.6991 1.6523 -0.5005 N 0 0 0 0 0 0 -3.5407 2.2746 -0.2205 C 0 0 0 0 0 0 -2.4047 1.5542 -0.2324 N 0 0 0 0 0 0 -6.9495 1.7455 -0.7722 N 0 0 0 0 0 0 0.2208 4.1334 0.6955 C 0 0 2 0 0 0 0.2751 5.1638 0.3394 H 0 0 0 0 0 0 1.2629 3.4498 0.0522 O 0 0 0 0 0 0 0.4229 4.1784 2.0859 O 0 0 0 0 0 0 1.1946 -2.6058 -1.1457 H 0 0 0 0 0 0 2.1188 -2.6755 0.3611 H 0 0 0 0 0 0 0.3558 -2.6693 0.4093 H 0 0 0 0 0 0 3.3884 -0.5764 -0.1020 H 0 0 0 0 0 0 3.3811 1.9022 -0.0279 H 0 0 0 0 0 0 -0.9270 -0.5777 -0.0303 H 0 0 0 0 0 0 -2.2953 5.3361 0.6240 H 0 0 0 0 0 0 -7.8148 2.2116 -0.5571 H 0 0 0 0 0 0 -6.9258 0.7387 -0.7913 H 0 0 0 0 0 0 1.2941 4.5132 2.2362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 23 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 34 1 0 0 0 M END > ZINC02661506 > 21_S_23_24_9_22 > -159.967 > 6.58638e-05 > 1 > 21_S_23_24_9_22 > 21_S_23_24_9_22 > ZINC02661506-600 $$$$ ZINC02661507 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -2.1797 7.0878 -1.3752 C 0 0 0 0 0 0 -1.7694 5.6303 -1.3379 C 0 0 0 0 0 0 -1.4201 4.9604 -2.5272 C 0 0 0 0 0 0 -1.0437 3.6047 -2.4866 C 0 0 0 0 0 0 -1.0028 2.9140 -1.2591 C 0 0 0 0 0 0 -1.3705 3.5721 -0.0628 C 0 0 0 0 0 0 -1.7478 4.9332 -0.1122 C 0 0 0 0 0 0 -1.3445 2.7863 1.1783 C 0 0 0 0 0 0 -0.7157 1.5341 1.1547 C 0 0 0 0 0 0 -0.6917 0.7924 2.3451 C 0 0 0 0 0 0 -1.3170 1.3370 3.4834 C 0 0 0 0 0 0 -1.3478 0.6639 4.7123 C 0 0 0 0 0 0 -0.7769 -0.5631 4.8602 O 0 0 0 0 0 0 -1.9418 1.1914 5.7839 N 0 0 0 0 0 0 -0.8800 -0.8364 5.7590 H 0 0 0 0 0 0 -2.4819 2.3812 5.6065 C 0 0 0 0 0 0 -2.5200 3.1052 4.5091 N 0 0 0 0 0 0 -1.9253 2.5857 3.4210 C 0 0 0 0 0 0 -1.9387 3.2973 2.2795 N 0 0 0 0 0 0 -3.0816 2.9266 6.6999 N 0 0 0 0 0 0 -0.0342 1.0537 -0.1174 C 0 0 1 0 0 0 -0.1208 -0.0312 -0.2012 H 0 0 0 0 0 0 -0.6573 1.5778 -1.2593 O 0 0 0 0 0 0 1.3406 1.3466 -0.1072 O 0 0 0 0 0 0 -3.2584 7.1713 -1.5095 H 0 0 0 0 0 0 -1.9097 7.5912 -0.4463 H 0 0 0 0 0 0 -1.6885 7.6113 -2.1959 H 0 0 0 0 0 0 -1.4429 5.4803 -3.4741 H 0 0 0 0 0 0 -0.7827 3.0913 -3.4000 H 0 0 0 0 0 0 -2.0266 5.4375 0.8021 H 0 0 0 0 0 0 -0.1983 -0.1679 2.3855 H 0 0 0 0 0 0 -3.6628 3.7362 6.5536 H 0 0 0 0 0 0 -3.2598 2.3292 7.4895 H 0 0 0 0 0 0 1.6968 1.0706 -0.9382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 23 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 34 1 0 0 0 M END > ZINC02661507 > 21_R_23_24_9_22 > -159.949 > 0.000186642 > 1 > 21_R_23_24_9_22 > 21_R_23_24_9_22 > ZINC02661507-601 $$$$ ZINC02663682 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.2029 2.1064 -0.0112 C 0 0 0 0 0 0 2.4389 1.4332 -0.0540 C 0 0 0 0 0 0 2.4873 0.0200 -0.0219 C 0 0 0 0 0 0 3.7417 -0.7538 -0.0596 C 0 0 0 0 0 0 3.6886 -2.0988 -0.0149 C 0 0 0 0 0 0 2.4152 -2.8456 0.0706 C 0 0 0 0 0 0 2.3828 -4.0726 0.1133 O 0 0 0 0 0 0 1.2761 -2.0918 0.0990 O 0 0 0 0 0 0 1.2813 -0.7142 0.0575 C 0 0 0 0 0 0 0.0470 -0.0346 0.1002 C 0 0 0 0 0 0 0.0049 1.3714 0.0658 C 0 0 0 0 0 0 -1.1983 2.0118 0.1082 O 0 0 0 0 0 0 5.0723 -0.0247 -0.1657 C 0 0 0 0 0 0 5.3554 0.6594 -1.8272 S 0 0 0 0 0 0 6.9409 1.3791 -1.5726 C 0 0 0 0 0 0 7.6345 1.9050 -2.5889 N 0 0 0 0 0 0 7.3608 1.9477 -3.5542 H 0 0 0 0 0 0 8.7465 2.3363 -1.9921 C 0 0 0 0 0 0 8.7789 2.1125 -0.6829 N 0 0 0 0 0 0 7.5812 1.4774 -0.4025 N 0 0 0 0 0 0 9.7443 2.9542 -2.7127 N 0 0 0 0 0 0 1.1882 3.1861 -0.0389 H 0 0 0 0 0 0 3.3434 2.0187 -0.1165 H 0 0 0 0 0 0 4.5938 -2.6861 -0.0494 H 0 0 0 0 0 0 -0.8730 -0.5977 0.1608 H 0 0 0 0 0 0 -1.1379 2.9544 0.0852 H 0 0 0 0 0 0 5.1356 0.7537 0.5957 H 0 0 0 0 0 0 5.8860 -0.7213 0.0422 H 0 0 0 0 0 0 9.7129 3.1095 -3.7073 H 0 0 0 0 0 0 10.5747 3.2614 -2.2258 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02663682 > -35.9163 > 7.67228e-05 > 1 > ZINC02663682-602 $$$$ ZINC02712475 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.7540 -2.6799 0.5595 C 0 0 0 0 0 0 -1.4165 -1.0221 0.2312 S 0 0 0 0 0 0 0.0671 -0.0590 0.0068 C 0 0 0 0 0 0 -0.1209 1.2428 -0.1357 N 0 0 0 0 0 0 1.4866 3.7183 -0.9235 H 0 0 0 0 0 0 0.9670 2.0023 -0.3070 C 0 0 0 0 0 0 0.7732 3.3439 -0.4076 O 0 0 0 0 0 0 2.2601 1.4269 -0.3426 C 0 0 0 0 0 0 2.3087 0.0352 -0.1826 C 0 0 0 0 0 0 1.2249 -0.7140 -0.0076 N 0 0 0 0 0 0 3.4717 -0.6246 -0.1982 N 0 0 0 0 0 0 3.4895 2.1396 -0.4316 N 0 0 0 0 0 0 3.7687 3.2339 -1.1457 C 0 0 0 0 0 0 2.9219 3.8579 -1.7824 O 0 0 0 0 0 0 5.1792 3.6653 -1.1112 C 0 0 0 0 0 0 5.7936 4.7463 -1.6818 C 0 0 0 0 0 0 7.1690 4.6700 -1.3239 C 0 0 0 0 0 0 7.2969 3.5449 -0.5600 C 0 0 0 0 0 0 6.0949 2.9191 -0.4218 O 0 0 0 0 0 0 -0.1793 -3.0368 -0.2951 H 0 0 0 0 0 0 -0.1043 -2.6626 1.4347 H 0 0 0 0 0 0 -1.5683 -3.3791 0.7456 H 0 0 0 0 0 0 3.3719 -1.6274 -0.2372 H 0 0 0 0 0 0 4.1892 -0.2569 -0.8011 H 0 0 0 0 0 0 4.2847 1.7005 0.0112 H 0 0 0 0 0 0 5.3011 5.4976 -2.2829 H 0 0 0 0 0 0 7.9634 5.3524 -1.5911 H 0 0 0 0 0 0 8.1293 3.0686 -0.0608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 M END > ZINC02712475 > -155.066 > 0.000112848 > 1 > ZINC02712475-603 $$$$ ZINC02727900 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -8.1898 -2.6658 0.2026 C 0 0 0 0 0 0 -8.3262 -1.2525 0.2030 O 0 0 0 0 0 0 -7.1816 -0.4881 0.2531 C 0 0 0 0 0 0 -7.3482 0.9097 0.2762 C 0 0 0 0 0 0 -6.2365 1.7718 0.3275 C 0 0 0 0 0 0 -4.9252 1.2427 0.3647 C 0 0 0 0 0 0 -4.7538 -0.1567 0.3278 C 0 0 0 0 0 0 -5.8681 -1.0167 0.2773 C 0 0 0 0 0 0 -3.7509 2.0436 0.3924 N 0 0 0 0 0 0 -3.5871 3.3211 0.7905 C 0 0 0 0 0 0 -4.5135 3.9923 1.2421 O 0 0 0 0 0 0 -2.2156 3.8328 0.6662 C 0 0 0 0 0 0 -1.9181 5.0665 1.1222 C 0 0 0 0 0 0 -0.6020 5.6942 1.0546 C 0 0 0 0 0 0 -0.4472 6.8243 1.5106 O 0 0 0 0 0 0 0.4748 5.0223 0.4782 N 0 0 0 0 0 0 0.3623 3.8357 -0.0111 C 0 0 0 0 0 0 -1.0629 2.7265 -0.1180 S 0 0 0 0 0 0 1.4654 3.2337 -0.5669 N 0 0 0 0 0 0 -7.6410 -3.0128 -0.6739 H 0 0 0 0 0 0 -7.6907 -3.0185 1.1061 H 0 0 0 0 0 0 -9.1791 -3.1223 0.1735 H 0 0 0 0 0 0 -8.3441 1.3271 0.2523 H 0 0 0 0 0 0 -6.4171 2.8363 0.3298 H 0 0 0 0 0 0 -3.7640 -0.5880 0.3460 H 0 0 0 0 0 0 -5.6881 -2.0803 0.2576 H 0 0 0 0 0 0 -2.8989 1.5825 0.1202 H 0 0 0 0 0 0 -2.7025 5.6552 1.5789 H 0 0 0 0 0 0 2.3589 3.7010 -0.6048 H 0 0 0 0 0 0 1.4695 2.3158 -0.9822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02727900 > -13.1772 > 9.69045e-05 > 1 > ZINC02727900-604 $$$$ ZINC02754151 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.3131 -3.2653 0.5478 C 0 0 0 0 0 0 -5.9311 -2.6501 0.3764 C 0 0 0 0 0 0 -5.0206 -3.3364 -0.0794 O 0 0 0 0 0 0 -5.8072 -1.3694 0.7654 N 0 0 0 0 0 0 -4.6621 -0.5280 0.7259 C 0 0 0 0 0 0 -4.6619 0.6085 1.5605 C 0 0 0 0 0 0 -3.5710 1.4982 1.5635 C 0 0 0 0 0 0 -2.4622 1.2736 0.7131 C 0 0 0 0 0 0 -2.4641 0.1389 -0.1242 C 0 0 0 0 0 0 -3.5546 -0.7510 -0.1256 C 0 0 0 0 0 0 -1.3150 2.1117 0.6706 N 0 0 0 0 0 0 -1.1665 3.3743 1.1077 C 0 0 0 0 0 0 -2.0628 4.0647 1.5846 O 0 0 0 0 0 0 0.1890 3.9267 0.9355 C 0 0 0 0 0 0 0.5194 5.1739 0.4955 C 0 0 0 0 0 0 1.9358 5.2361 0.5985 C 0 0 0 0 0 0 2.4437 4.0878 1.0555 N 0 0 0 0 0 0 1.3662 3.2911 1.2669 N 0 0 0 0 0 0 1.4479 2.3734 1.6868 H 0 0 0 0 0 0 -0.3623 6.2322 -0.0081 N 0 3 0 0 0 0 -0.0047 7.3904 0.1718 O 0 0 0 0 0 0 -1.3624 5.9050 -0.6368 O 0 5 0 0 0 0 -8.0582 -2.6985 -0.0103 H 0 0 0 0 0 0 -7.3198 -4.2907 0.1764 H 0 0 0 0 0 0 -7.5966 -3.2844 1.6000 H 0 0 0 0 0 0 -6.6287 -0.9660 1.1857 H 0 0 0 0 0 0 -5.4959 0.8080 2.2173 H 0 0 0 0 0 0 -3.6103 2.3443 2.2331 H 0 0 0 0 0 0 -1.6342 -0.0622 -0.7856 H 0 0 0 0 0 0 -3.5229 -1.5966 -0.7965 H 0 0 0 0 0 0 -0.5208 1.7363 0.1785 H 0 0 0 0 0 0 2.5976 6.0530 0.3479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02754151 > -0.629308 > 0.00016373 > 1 > ZINC02754151-605 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8948 4.2252 -0.0599 C 0 0 0 0 0 0 2.5848 3.6145 0.2972 C 0 0 0 0 0 0 1.6415 2.9388 -0.4232 C 0 0 0 0 0 0 0.6451 2.6447 0.5485 C 0 0 0 0 0 0 0.9535 3.0970 1.7474 N 0 0 0 0 0 0 2.1969 3.7216 1.5962 O 0 0 0 0 0 0 -0.5638 1.9506 0.3393 N 0 0 0 0 0 0 -1.0610 1.4342 -0.7961 C 0 0 0 0 0 0 -0.4941 1.4734 -1.8862 O 0 0 0 0 0 0 -2.4132 0.7326 -0.6919 C 0 0 0 0 0 0 -3.5645 1.5044 0.4867 S 0 0 0 0 0 0 -4.9776 0.3841 0.3292 C 0 0 0 0 0 0 -6.0262 0.8016 1.1499 N 0 0 0 0 0 0 -5.9174 1.6298 1.7108 H 0 0 0 0 0 0 -7.2083 0.1604 1.2453 C 0 0 0 0 0 0 -8.0918 0.5799 1.9882 O 0 0 0 0 0 0 -7.3235 -1.0346 0.4086 C 0 0 0 0 0 0 -6.2822 -1.4026 -0.3723 C 0 0 0 0 0 0 -5.0921 -0.6780 -0.4078 N 0 0 0 0 0 0 -6.2577 -2.4997 -1.2046 N 0 0 0 0 0 0 4.7004 3.7704 0.5164 H 0 0 0 0 0 0 4.1145 4.0879 -1.1184 H 0 0 0 0 0 0 3.8901 5.2946 0.1505 H 0 0 0 0 0 0 1.6610 2.6953 -1.4751 H 0 0 0 0 0 0 -1.1359 1.8560 1.1627 H 0 0 0 0 0 0 -2.8806 0.7155 -1.6774 H 0 0 0 0 0 0 -2.2452 -0.3058 -0.4048 H 0 0 0 0 0 0 -8.2408 -1.6040 0.4285 H 0 0 0 0 0 0 -5.4552 -2.6973 -1.7851 H 0 0 0 0 0 0 -7.0506 -3.1145 -1.3219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -54.1184 > 0.000100786 > 1 > ZINC02759095-606 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8684 4.2397 0.0532 C 0 0 0 0 0 0 2.6996 3.3218 0.1421 C 0 0 0 0 0 0 1.3673 3.4788 -0.1131 C 0 0 0 0 0 0 0.8290 2.1954 0.1829 C 0 0 0 0 0 0 1.7490 1.3386 0.5810 N 0 0 0 0 0 0 2.9528 2.0523 0.5580 O 0 0 0 0 0 0 -0.5217 1.8047 0.0872 N 0 0 0 0 0 0 -1.5924 2.5196 -0.2924 C 0 0 0 0 0 0 -1.5541 3.6996 -0.6362 O 0 0 0 0 0 0 -2.9375 1.7978 -0.2892 C 0 0 0 0 0 0 -2.8666 0.0526 0.2392 S 0 0 0 0 0 0 -4.5754 -0.4256 0.1132 C 0 0 0 0 0 0 -5.4421 0.4914 -0.2944 N 0 0 0 0 0 0 -8.5129 0.6850 -0.8329 H 0 0 0 0 0 0 -6.7200 0.1069 -0.3806 C 0 0 0 0 0 0 -7.6353 1.0244 -0.7960 O 0 0 0 0 0 0 -7.1219 -1.1964 -0.0572 C 0 0 0 0 0 0 -6.1060 -2.0626 0.3587 C 0 0 0 0 0 0 -4.8327 -1.6834 0.4458 N 0 0 0 0 0 0 -6.3632 -3.3266 0.6931 N 0 0 0 0 0 0 4.3464 4.3478 1.0266 H 0 0 0 0 0 0 4.6086 3.8519 -0.6465 H 0 0 0 0 0 0 3.5633 5.2287 -0.2878 H 0 0 0 0 0 0 0.8583 4.3672 -0.4561 H 0 0 0 0 0 0 -0.7109 0.8464 0.3416 H 0 0 0 0 0 0 -3.6169 2.3421 0.3676 H 0 0 0 0 0 0 -3.3565 1.8493 -1.2947 H 0 0 0 0 0 0 -8.1489 -1.5191 -0.1225 H 0 0 0 0 0 0 -5.6020 -3.9199 0.9882 H 0 0 0 0 0 0 -7.2856 -3.7292 0.6679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -179.356 > 0.000129711 > 1 > ZINC02759095-607 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.9647 4.1089 -0.0909 C 0 0 0 0 0 0 2.5971 3.6497 0.2772 C 0 0 0 0 0 0 1.6987 2.8141 -0.3229 C 0 0 0 0 0 0 0.5969 2.8269 0.5773 C 0 0 0 0 0 0 0.8059 3.5976 1.6256 N 0 0 0 0 0 0 2.0871 4.1303 1.4423 O 0 0 0 0 0 0 -0.6173 2.1238 0.4383 N 0 0 0 0 0 0 -1.0147 1.2994 -0.5444 C 0 0 0 0 0 0 -0.3391 1.0156 -1.5314 O 0 0 0 0 0 0 -2.4051 0.6729 -0.4219 C 0 0 0 0 0 0 -3.3406 1.1450 1.0697 S 0 0 0 0 0 0 -4.9251 0.2499 0.9237 C 0 0 0 0 0 0 -5.8707 0.3320 1.8084 N 0 0 0 0 0 0 -4.2729 -0.5759 -0.8993 H 0 0 0 0 0 0 -7.0612 -0.3839 1.6302 C 0 0 0 0 0 0 -7.9772 -0.3292 2.4480 O 0 0 0 0 0 0 -7.1753 -1.2086 0.4210 C 0 0 0 0 0 0 -6.1663 -1.2649 -0.4736 C 0 0 0 0 0 0 -5.0193 -0.5284 -0.2283 N 0 0 0 0 0 0 -6.3106 -2.0523 -1.5999 N 0 0 0 0 0 0 4.6848 3.8237 0.6759 H 0 0 0 0 0 0 4.2831 3.6705 -1.0364 H 0 0 0 0 0 0 3.9909 5.1937 -0.1930 H 0 0 0 0 0 0 1.8122 2.2806 -1.2547 H 0 0 0 0 0 0 -1.2737 2.2687 1.1909 H 0 0 0 0 0 0 -2.9754 0.9586 -1.3062 H 0 0 0 0 0 0 -2.2820 -0.4104 -0.4380 H 0 0 0 0 0 0 -8.0876 -1.7669 0.2692 H 0 0 0 0 0 0 -5.6100 -2.1540 -2.3197 H 0 0 0 0 0 0 -7.1578 -2.5825 -1.7593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -19.9911 > 0.000146955 > 1 > ZINC02759095-608 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8684 4.2397 0.0532 C 0 0 0 0 0 0 2.6996 3.3218 0.1421 C 0 0 0 0 0 0 1.3673 3.4788 -0.1131 C 0 0 0 0 0 0 0.8290 2.1954 0.1829 C 0 0 0 0 0 0 1.7490 1.3386 0.5810 N 0 0 0 0 0 0 2.9528 2.0523 0.5580 O 0 0 0 0 0 0 -0.5217 1.8047 0.0872 N 0 0 0 0 0 0 -1.5924 2.5196 -0.2924 C 0 0 0 0 0 0 -1.5541 3.6996 -0.6362 O 0 0 0 0 0 0 -2.9375 1.7978 -0.2892 C 0 0 0 0 0 0 -2.8666 0.0526 0.2392 S 0 0 0 0 0 0 -4.5754 -0.4256 0.1132 C 0 0 0 0 0 0 -5.4421 0.4914 -0.2944 N 0 0 0 0 0 0 -8.5129 0.6850 -0.8329 H 0 0 0 0 0 0 -6.7200 0.1069 -0.3806 C 0 0 0 0 0 0 -7.6353 1.0244 -0.7960 O 0 0 0 0 0 0 -7.1219 -1.1964 -0.0572 C 0 0 0 0 0 0 -6.1060 -2.0626 0.3587 C 0 0 0 0 0 0 -4.8327 -1.6834 0.4458 N 0 0 0 0 0 0 -6.3632 -3.3266 0.6931 N 0 0 0 0 0 0 4.3464 4.3478 1.0266 H 0 0 0 0 0 0 4.6086 3.8519 -0.6465 H 0 0 0 0 0 0 3.5633 5.2287 -0.2878 H 0 0 0 0 0 0 0.8583 4.3672 -0.4561 H 0 0 0 0 0 0 -0.7109 0.8464 0.3416 H 0 0 0 0 0 0 -3.6169 2.3421 0.3676 H 0 0 0 0 0 0 -3.3565 1.8493 -1.2947 H 0 0 0 0 0 0 -8.1489 -1.5191 -0.1225 H 0 0 0 0 0 0 -5.6020 -3.9199 0.9882 H 0 0 0 0 0 0 -7.2856 -3.7292 0.6679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -179.356 > 0.000129711 > 1 > ZINC02759095-609 $$$$ ZINC02769116 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5200 2.0842 -0.0282 C 0 0 0 0 0 0 1.0534 1.8565 -0.1451 C 0 0 0 0 0 0 0.2462 0.7958 0.1522 C 0 0 0 0 0 0 -1.0476 1.2642 -0.2096 C 0 0 0 0 0 0 -1.0281 2.4948 -0.6828 N 0 0 0 0 0 0 0.3160 2.8835 -0.6452 O 0 0 0 0 0 0 -2.2612 0.5551 -0.1050 N 0 0 0 0 0 0 -2.4865 -0.6893 0.3446 C 0 0 0 0 0 0 -1.6128 -1.4482 0.7602 O 0 0 0 0 0 0 -3.9333 -1.1750 0.3303 C 0 0 0 0 0 0 -5.1406 0.0350 -0.3062 S 0 0 0 0 0 0 -6.6633 -0.8759 -0.1667 C 0 0 0 0 0 0 -7.7449 -0.2219 -0.5707 N 0 0 0 0 0 0 -8.8978 -0.8842 -0.4757 C 0 0 0 0 0 0 -8.9739 -2.1907 0.0188 C 0 0 0 0 0 0 -7.7591 -2.7630 0.4098 C 0 0 0 0 0 0 -6.5984 -2.1118 0.3202 N 0 0 0 0 0 0 -7.6967 -4.0024 0.8978 N 0 0 0 0 0 0 -9.9845 -0.2269 -0.8817 N 0 0 0 0 0 0 2.9541 2.2989 -1.0046 H 0 0 0 0 0 0 2.7261 2.9300 0.6275 H 0 0 0 0 0 0 3.0202 1.2067 0.3809 H 0 0 0 0 0 0 0.5334 -0.1609 0.5623 H 0 0 0 0 0 0 -3.0802 1.0579 -0.4139 H 0 0 0 0 0 0 -3.9841 -2.0807 -0.2748 H 0 0 0 0 0 0 -4.2108 -1.4535 1.3474 H 0 0 0 0 0 0 -9.9097 -2.7219 0.0935 H 0 0 0 0 0 0 -6.8056 -4.3875 1.1712 H 0 0 0 0 0 0 -8.5105 -4.5851 1.0094 H 0 0 0 0 0 0 -10.9083 -0.6263 -0.8564 H 0 0 0 0 0 0 -9.8890 0.7142 -1.2322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02769116 > -182.081 > 8.73136e-05 > 1 > ZINC02769116-610 $$$$ ZINC02769120 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.0265 9.9717 -0.2821 C 0 0 0 0 0 0 5.6234 8.7628 -0.6498 C 0 0 0 0 0 0 4.9832 7.5896 -0.5207 N 0 0 0 0 0 0 3.7520 7.6164 -0.0273 C 0 0 0 0 0 0 3.1001 8.7095 0.3500 N 0 0 0 0 0 0 3.7269 9.8865 0.2266 C 0 0 0 0 0 0 3.1799 6.3804 0.0679 N 0 0 0 0 0 0 1.9812 5.9470 0.4990 C 0 0 0 0 0 0 1.0748 6.6541 0.9361 O 0 0 0 0 0 0 1.7465 4.4404 0.4307 C 0 0 0 0 0 0 3.1451 3.4729 -0.2306 S 0 0 0 0 0 0 2.4993 1.8163 -0.1513 C 0 0 0 0 0 0 1.2670 1.6582 0.3229 N 0 0 0 0 0 0 0.8170 0.4035 0.3673 C 0 0 0 0 0 0 1.5856 -0.6856 -0.0562 C 0 0 0 0 0 0 2.8643 -0.3769 -0.5327 C 0 0 0 0 0 0 3.3267 0.8724 -0.5827 N 0 0 0 0 0 0 3.6954 -1.3252 -0.9660 N 0 0 0 0 0 0 -0.4185 0.2433 0.8426 N 0 0 0 0 0 0 5.5375 10.9168 -0.3842 H 0 0 0 0 0 0 6.6252 8.7341 -1.0521 H 0 0 0 0 0 0 3.1864 10.7685 0.5368 H 0 0 0 0 0 0 3.7848 5.6413 -0.2525 H 0 0 0 0 0 0 0.8656 4.2601 -0.1861 H 0 0 0 0 0 0 1.5115 4.0860 1.4348 H 0 0 0 0 0 0 1.2167 -1.6984 -0.0181 H 0 0 0 0 0 0 3.4546 -2.3027 -0.9751 H 0 0 0 0 0 0 4.6097 -1.0633 -1.3022 H 0 0 0 0 0 0 -0.9471 1.0492 1.1400 H 0 0 0 0 0 0 -0.8596 -0.6586 0.9214 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02769120 > -266.97 > 0.000145841 > 1 > ZINC02769120-611 $$$$ ZINC02776771 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.3574 -2.8570 1.1502 C 0 0 0 0 0 0 2.6949 -2.2993 0.1262 C 0 0 0 0 0 0 1.1927 -2.1271 0.0800 C 0 0 0 0 0 0 0.8470 -0.7119 -0.0002 N 0 0 0 0 0 0 -0.4159 -0.2380 -0.1321 C 0 0 0 0 0 0 -1.7966 -1.1714 -0.2468 S 0 0 0 0 0 0 -0.3816 1.1156 -0.1562 N 0 0 0 0 0 0 -1.5556 1.9704 -0.2949 C 0 0 0 0 0 0 -1.1842 3.4338 -0.1577 C 0 0 0 0 0 0 -0.6123 3.9068 1.0441 C 0 0 0 0 0 0 -0.2568 5.2648 1.1717 C 0 0 0 0 0 0 -0.4714 6.1442 0.0929 C 0 0 0 0 0 0 -1.0466 5.6819 -1.1059 C 0 0 0 0 0 0 -1.4022 4.3237 -1.2316 C 0 0 0 0 0 0 -0.0391 7.8750 0.2465 S 0 0 0 0 0 0 0.1884 8.1793 1.6651 O 0 0 0 0 0 0 0.9520 8.2233 -0.7789 O 0 0 0 0 0 0 -1.4816 8.6658 -0.1790 N 0 0 0 0 0 0 2.8370 -3.2202 2.0250 H 0 0 0 0 0 0 4.4328 -2.9603 1.1287 H 0 0 0 0 0 0 3.2480 -1.9513 -0.7353 H 0 0 0 0 0 0 0.7353 -2.5698 0.9667 H 0 0 0 0 0 0 0.8040 -2.6602 -0.7895 H 0 0 0 0 0 0 1.6101 -0.0596 0.0761 H 0 0 0 0 0 0 0.5046 1.5889 -0.0930 H 0 0 0 0 0 0 -2.0283 1.7896 -1.2619 H 0 0 0 0 0 0 -2.2909 1.7240 0.4732 H 0 0 0 0 0 0 -0.4511 3.2310 1.8724 H 0 0 0 0 0 0 0.1785 5.6368 2.0882 H 0 0 0 0 0 0 -1.2056 6.3753 -1.9194 H 0 0 0 0 0 0 -1.8394 3.9702 -2.1549 H 0 0 0 0 0 0 -2.1368 8.5823 0.5948 H 0 0 0 0 0 0 -1.2631 9.6434 -0.3581 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02776771 > -34.8963 > 0.000156796 > 1 > ZINC02776771-612 $$$$ ZINC02784619 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.6797 2.9362 0.2634 C 0 0 0 0 0 0 1.0849 1.6302 0.0511 N 0 0 0 0 0 0 -0.2365 1.2699 -0.1447 C 0 0 0 0 0 0 -0.2994 -0.0857 -0.3201 C 0 0 0 0 0 0 1.0617 -0.4880 -0.1914 C 0 0 0 0 0 0 1.8820 0.5370 0.0325 N 0 0 0 0 0 0 1.4562 -1.9315 -0.3122 C 0 0 0 0 0 0 0.6157 -2.8104 -0.5057 O 0 0 0 0 0 0 2.7764 -2.1126 -0.1859 N 0 0 0 0 0 0 3.5670 -3.2929 -0.2307 C 0 0 0 0 0 0 3.0404 -4.5881 -0.4626 C 0 0 0 0 0 0 3.8936 -5.7084 -0.4927 C 0 0 0 0 0 0 5.2775 -5.5498 -0.2931 C 0 0 0 0 0 0 5.8080 -4.2668 -0.0632 C 0 0 0 0 0 0 4.9593 -3.1436 -0.0321 C 0 0 0 0 0 0 5.6447 -1.5818 0.2525 Cl 0 0 0 0 0 0 -1.3994 2.1927 -0.2115 C 0 0 0 0 0 0 -1.2598 3.4072 -0.3596 O 0 0 0 0 0 0 -2.6065 1.6315 -0.0500 N 0 0 0 0 0 0 -3.7674 2.4068 -0.0602 N 0 0 0 0 0 0 1.1943 3.4299 1.1054 H 0 0 0 0 0 0 2.7455 2.8436 0.4757 H 0 0 0 0 0 0 1.5491 3.5473 -0.6300 H 0 0 0 0 0 0 -1.1554 -0.7133 -0.5174 H 0 0 0 0 0 0 3.2698 -1.2416 -0.0268 H 0 0 0 0 0 0 1.9860 -4.7538 -0.6216 H 0 0 0 0 0 0 3.4822 -6.6919 -0.6702 H 0 0 0 0 0 0 5.9310 -6.4101 -0.3166 H 0 0 0 0 0 0 6.8697 -4.1405 0.0901 H 0 0 0 0 0 0 -2.6808 0.6378 0.1121 H 0 0 0 0 0 0 -3.5099 3.3543 0.2203 H 0 0 0 0 0 0 -4.1189 2.4668 -1.0144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02784619 > 18.1822 > 6.63601e-05 > 1 > ZINC02784619-613 $$$$ ZINC02785074 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1052 1.5689 0.0281 C 0 0 0 0 0 0 -0.0436 0.0588 0.0137 C 0 0 0 0 0 0 -0.0167 -0.5280 -1.1759 N 0 0 0 0 0 0 0.0473 -1.8695 -1.1855 C 0 0 0 0 0 0 0.0843 -2.6229 -0.0009 C 0 0 0 0 0 0 0.0472 -1.8816 1.1872 C 0 0 0 0 0 0 -0.0148 -0.5494 1.1951 N 0 0 0 0 0 0 0.0709 -2.4498 2.3914 N 0 0 0 0 0 0 0.1832 -4.1406 -0.0460 C 0 0 0 0 0 0 -1.4733 -4.8804 0.0430 S 0 0 0 0 0 0 -1.0660 -6.6489 -0.0263 C 0 0 0 0 0 0 -2.2298 -7.4186 0.0180 N 0 0 0 0 0 0 -3.1231 -6.9590 0.0765 H 0 0 0 0 0 0 -2.2433 -8.7661 -0.0152 C 0 0 0 0 0 0 -3.3033 -9.3852 0.0277 O 0 0 0 0 0 0 -0.9213 -9.3873 -0.1032 C 0 0 0 0 0 0 0.1804 -8.6038 -0.1438 C 0 0 0 0 0 0 0.1009 -7.2128 -0.1043 N 0 0 0 0 0 0 1.4786 -9.0567 -0.2259 N 0 0 0 0 0 0 0.8997 1.9804 0.1151 H 0 0 0 0 0 0 -0.5569 1.9491 -0.8882 H 0 0 0 0 0 0 -0.6980 1.9216 0.8721 H 0 0 0 0 0 0 0.0740 -2.3476 -2.1537 H 0 0 0 0 0 0 -0.1396 -1.8379 3.1641 H 0 0 0 0 0 0 -0.2303 -3.4049 2.4878 H 0 0 0 0 0 0 0.6695 -4.4567 -0.9698 H 0 0 0 0 0 0 0.7991 -4.5081 0.7758 H 0 0 0 0 0 0 -0.8476 -10.4641 -0.1343 H 0 0 0 0 0 0 1.7143 -10.0382 -0.2626 H 0 0 0 0 0 0 2.2565 -8.4130 -0.2501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02785074 > -130.65 > 0.000145708 > 1 > ZINC02785074-614 $$$$ ZINC02785074 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0438 1.5156 0.0409 C 0 0 0 0 0 0 0.0457 0.0043 0.0229 C 0 0 0 0 0 0 0.1262 -0.5795 -1.1657 N 0 0 0 0 0 0 0.1333 -1.9233 -1.1772 C 0 0 0 0 0 0 0.0665 -2.6804 0.0038 C 0 0 0 0 0 0 -0.0187 -1.9400 1.1897 C 0 0 0 0 0 0 -0.0252 -0.6057 1.2015 N 0 0 0 0 0 0 -0.0998 -2.5155 2.3872 N 0 0 0 0 0 0 0.1232 -4.2046 -0.0387 C 0 0 0 0 0 0 -1.5446 -4.9209 0.1022 S 0 0 0 0 0 0 -1.2290 -6.6811 0.0195 C 0 0 0 0 0 0 -2.2952 -7.4553 0.1575 N 0 0 0 0 0 0 -2.9469 -10.5112 0.1778 H 0 0 0 0 0 0 -2.0898 -8.7745 0.1012 C 0 0 0 0 0 0 -3.1652 -9.5976 0.2383 O 0 0 0 0 0 0 -0.8097 -9.3130 -0.0918 C 0 0 0 0 0 0 0.2289 -8.3867 -0.2207 C 0 0 0 0 0 0 0.0292 -7.0708 -0.1659 N 0 0 0 0 0 0 1.4894 -8.7780 -0.4068 N 0 0 0 0 0 0 1.0529 1.8858 0.2179 H 0 0 0 0 0 0 -0.3107 1.9164 -0.9088 H 0 0 0 0 0 0 -0.6061 1.8889 0.8322 H 0 0 0 0 0 0 0.2058 -2.3998 -2.1438 H 0 0 0 0 0 0 -0.3830 -1.8869 3.1214 H 0 0 0 0 0 0 -0.5396 -3.4216 2.4097 H 0 0 0 0 0 0 0.5775 -4.5344 -0.9736 H 0 0 0 0 0 0 0.7532 -4.5783 0.7695 H 0 0 0 0 0 0 -0.6307 -10.3755 -0.1387 H 0 0 0 0 0 0 1.7632 -9.7462 -0.4485 H 0 0 0 0 0 0 2.2183 -8.0849 -0.4824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02785074 > -233.011 > 0.000135199 > 1 > ZINC02785074-615 $$$$ ZINC02785074 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0438 1.5156 0.0409 C 0 0 0 0 0 0 0.0457 0.0043 0.0229 C 0 0 0 0 0 0 0.1262 -0.5795 -1.1657 N 0 0 0 0 0 0 0.1333 -1.9233 -1.1772 C 0 0 0 0 0 0 0.0665 -2.6804 0.0038 C 0 0 0 0 0 0 -0.0187 -1.9400 1.1897 C 0 0 0 0 0 0 -0.0252 -0.6057 1.2015 N 0 0 0 0 0 0 -0.0998 -2.5155 2.3872 N 0 0 0 0 0 0 0.1232 -4.2046 -0.0387 C 0 0 0 0 0 0 -1.5446 -4.9209 0.1022 S 0 0 0 0 0 0 -1.2290 -6.6811 0.0195 C 0 0 0 0 0 0 -2.2952 -7.4553 0.1575 N 0 0 0 0 0 0 -2.9469 -10.5112 0.1778 H 0 0 0 0 0 0 -2.0898 -8.7745 0.1012 C 0 0 0 0 0 0 -3.1652 -9.5976 0.2383 O 0 0 0 0 0 0 -0.8097 -9.3130 -0.0918 C 0 0 0 0 0 0 0.2289 -8.3867 -0.2207 C 0 0 0 0 0 0 0.0292 -7.0708 -0.1659 N 0 0 0 0 0 0 1.4894 -8.7780 -0.4068 N 0 0 0 0 0 0 1.0529 1.8858 0.2179 H 0 0 0 0 0 0 -0.3107 1.9164 -0.9088 H 0 0 0 0 0 0 -0.6061 1.8889 0.8322 H 0 0 0 0 0 0 0.2058 -2.3998 -2.1438 H 0 0 0 0 0 0 -0.3830 -1.8869 3.1214 H 0 0 0 0 0 0 -0.5396 -3.4216 2.4097 H 0 0 0 0 0 0 0.5775 -4.5344 -0.9736 H 0 0 0 0 0 0 0.7532 -4.5783 0.7695 H 0 0 0 0 0 0 -0.6307 -10.3755 -0.1387 H 0 0 0 0 0 0 1.7632 -9.7462 -0.4485 H 0 0 0 0 0 0 2.2183 -8.0849 -0.4824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02785074 > -233.011 > 0.000135199 > 1 > ZINC02785074-616 $$$$ ZINC02795144 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 3.4221 -3.6450 -2.3150 C 0 0 0 0 0 0 2.8486 -2.4780 -1.5049 C 0 0 0 0 0 0 1.4355 -2.0945 -1.9637 C 0 0 0 0 0 0 0.9188 -0.9804 -1.1722 N 0 0 0 0 0 0 -0.3036 -0.4173 -1.3435 C 0 0 0 0 0 0 -1.4240 -0.9011 -2.4867 S 0 0 0 0 0 0 -0.4361 0.6067 -0.4594 N 0 0 0 0 0 0 -1.5619 1.4421 -0.2289 C 0 0 0 0 0 0 -1.3554 2.8376 -0.1675 C 0 0 0 0 0 0 -2.4339 3.7023 0.1076 C 0 0 0 0 0 0 -3.7163 3.1692 0.3345 C 0 0 0 0 0 0 -3.9300 1.7781 0.3018 C 0 0 0 0 0 0 -2.8502 0.9145 0.0291 C 0 0 0 0 0 0 -5.0687 4.2845 0.7007 S 0 0 0 0 0 0 -5.0913 5.3720 -0.2853 O 0 0 0 0 0 0 -6.2690 3.4936 1.0007 O 0 0 0 0 0 0 -4.5870 4.9774 2.1749 N 0 0 0 0 0 0 2.8008 -4.5361 -2.2180 H 0 0 0 0 0 0 3.4857 -3.3963 -3.3750 H 0 0 0 0 0 0 4.4254 -3.9018 -1.9740 H 0 0 0 0 0 0 3.5145 -1.6190 -1.5982 H 0 0 0 0 0 0 2.8341 -2.7512 -0.4488 H 0 0 0 0 0 0 0.7659 -2.9512 -1.8663 H 0 0 0 0 0 0 1.4485 -1.8157 -3.0191 H 0 0 0 0 0 0 1.5195 -0.6328 -0.4433 H 0 0 0 0 0 0 0.3973 0.8838 0.0313 H 0 0 0 0 0 0 -0.3753 3.2562 -0.3450 H 0 0 0 0 0 0 -2.2929 4.7730 0.1443 H 0 0 0 0 0 0 -4.9174 1.3793 0.4838 H 0 0 0 0 0 0 -3.0198 -0.1530 0.0116 H 0 0 0 0 0 0 -4.7444 4.2981 2.9156 H 0 0 0 0 0 0 -5.1536 5.8087 2.3281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC02795144 > -20.5826 > 8.01604e-05 > 1 > ZINC02795144-617 $$$$ ZINC02802048 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.5950 -0.2846 -0.7401 C 0 0 0 0 0 0 -1.3611 -0.7979 -0.5826 C 0 0 0 0 0 0 -0.1704 0.0583 -0.4761 C 0 0 0 0 0 0 1.0449 -0.2125 -1.0494 C 0 0 0 0 0 0 1.9019 0.8372 -0.7561 N 0 0 0 0 0 0 2.8590 0.8813 -1.0723 H 0 0 0 0 0 0 1.2616 1.8017 0.0004 C 0 0 0 0 0 0 -0.0712 1.3288 0.1965 C 0 0 0 0 0 0 -0.9378 2.1454 0.9630 C 0 0 0 0 0 0 -0.5029 3.3763 1.4972 C 0 0 0 0 0 0 0.8157 3.8192 1.2795 C 0 0 0 0 0 0 1.7041 3.0274 0.5286 C 0 0 0 0 0 0 -1.0941 -2.1513 -0.4617 N 0 0 0 0 0 0 -2.0904 -3.1235 -0.4640 N 0 0 0 0 0 0 -1.8253 -4.3944 -0.1316 C 0 0 0 0 0 0 -0.6871 -4.7573 0.1800 O 0 0 0 0 0 0 -3.0093 -5.3102 -0.1747 C 0 0 0 0 0 0 -3.0454 -6.7109 0.1182 C 0 0 0 0 0 0 -4.2525 -7.1894 -0.0226 N 0 0 0 0 0 0 -5.0238 -6.0880 -0.4143 O 0 0 0 0 0 0 -4.2283 -4.9350 -0.5010 N 0 0 0 0 0 0 -1.9904 -7.5457 0.5097 N 0 0 0 0 0 0 -3.4803 -0.8987 -0.7963 H 0 0 0 0 0 0 -2.7424 0.7825 -0.8230 H 0 0 0 0 0 0 1.3577 -1.0545 -1.6515 H 0 0 0 0 0 0 -1.9470 1.8119 1.1473 H 0 0 0 0 0 0 -1.1840 3.9815 2.0795 H 0 0 0 0 0 0 1.1445 4.7631 1.6917 H 0 0 0 0 0 0 2.7167 3.3613 0.3627 H 0 0 0 0 0 0 -0.1766 -2.4672 -0.1634 H 0 0 0 0 0 0 -3.0193 -2.8226 -0.7223 H 0 0 0 0 0 0 -1.0567 -7.1770 0.6387 H 0 0 0 0 0 0 -2.1467 -8.5219 0.7089 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC02802048 > 24.9267 > 6.85825e-05 > 1 > ZINC02802048-618 $$$$ ZINC02809960 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.5913 0.6578 -0.2779 C 0 0 0 0 0 0 -0.2324 0.2572 -0.4443 C 0 0 0 0 0 0 0.6596 1.1496 0.0987 C 0 0 0 0 0 0 -0.1669 2.5093 0.8248 S 0 0 0 0 0 0 -1.7173 1.8489 0.3875 C 0 0 0 0 0 0 2.0992 1.0818 0.1196 C 0 0 0 0 0 0 3.7181 -0.1825 0.2855 H 0 0 0 0 0 0 2.8277 2.2060 -0.0128 N 0 0 0 0 0 0 4.2063 2.1639 0.0132 O 0 0 0 0 0 0 4.6929 3.4260 -0.1023 C 0 0 0 0 0 0 3.9712 4.4230 -0.2116 O 0 0 0 0 0 0 6.1705 3.5109 -0.0863 C 0 0 0 0 0 0 6.9709 2.4166 0.0326 C 0 0 0 0 0 0 8.4227 2.5688 0.0419 C 0 0 0 0 0 0 9.2226 1.6450 0.1445 O 0 0 0 0 0 0 8.8766 3.8807 -0.0775 N 0 0 0 0 0 0 9.8757 4.0293 -0.0755 H 0 0 0 0 0 0 8.0684 5.0010 -0.1993 C 0 0 0 0 0 0 8.5284 6.1286 -0.3008 O 0 0 0 0 0 0 6.6994 4.7803 -0.2004 N 0 0 0 0 0 0 6.1018 5.5941 -0.2892 H 0 0 0 0 0 0 -2.4204 0.0685 -0.6485 H 0 0 0 0 0 0 0.0281 -0.6571 -0.9588 H 0 0 0 0 0 0 -2.6286 2.3769 0.6461 H 0 0 0 0 0 0 2.4529 3.1478 -0.1248 H 0 0 0 0 0 0 6.5822 1.4135 0.1231 H 0 0 0 0 0 0 2.7103 -0.1076 0.2712 N 0 3 0 0 0 0 2.1552 -0.9404 0.4212 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 8 1 0 0 0 6 27 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC02809960 > -50.0634 > 0.00013245 > 1 > ZINC02809960-619 $$$$ ZINC02843301 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.4629 2.8081 -4.9992 C 0 0 0 0 0 0 -1.8456 1.7587 -5.6331 C 0 0 0 0 0 0 -0.8967 0.7989 -4.5293 S 0 0 0 0 0 0 -1.3842 1.8784 -3.2309 C 0 0 0 0 0 0 -2.1917 2.8647 -3.6312 N 0 0 0 0 0 0 -0.9413 1.6861 -1.9025 N 0 0 0 0 0 0 -1.2039 2.3965 -0.7928 C 0 0 0 0 0 0 -1.9180 3.3948 -0.7459 O 0 0 0 0 0 0 -0.5525 1.9049 0.4969 C 0 0 0 0 0 0 0.4863 0.4156 0.3099 S 0 0 0 0 0 0 1.0496 0.1646 1.9795 C 0 0 0 0 0 0 1.8480 -0.8822 2.1476 N 0 0 0 0 0 0 2.2830 -1.0905 3.3905 C 0 0 0 0 0 0 1.9256 -0.2621 4.4597 C 0 0 0 0 0 0 1.0785 0.8051 4.1436 C 0 0 0 0 0 0 0.6360 1.0251 2.9048 N 0 0 0 0 0 0 0.6647 1.6671 5.0728 N 0 0 0 0 0 0 3.0852 -2.1419 3.5602 N 0 0 0 0 0 0 -3.1070 3.5575 -5.4369 H 0 0 0 0 0 0 -1.8928 1.4950 -6.6785 H 0 0 0 0 0 0 -0.3328 0.8953 -1.7524 H 0 0 0 0 0 0 0.0541 2.7148 0.9030 H 0 0 0 0 0 0 -1.3414 1.7015 1.2216 H 0 0 0 0 0 0 2.2806 -0.4355 5.4634 H 0 0 0 0 0 0 0.0539 2.4264 4.8123 H 0 0 0 0 0 0 0.9357 1.5980 6.0402 H 0 0 0 0 0 0 3.4735 -2.3958 4.4538 H 0 0 0 0 0 0 3.3210 -2.7164 2.7654 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02843301 > -172.032 > 0.00011525 > 1 > ZINC02843301-620 $$$$ ZINC02846108 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.3134 -0.7174 -0.0352 C 0 0 0 0 0 0 0.0605 -0.0738 -0.0130 C 0 0 0 0 0 0 -0.0187 1.3301 0.0145 C 0 0 0 0 0 0 1.1727 2.0995 -0.0056 C 0 0 0 0 0 0 2.4223 1.4520 -0.0160 C 0 0 0 0 0 0 2.5103 0.0408 -0.0320 C 0 0 0 0 0 0 3.8594 -0.5985 -0.0492 C 0 0 0 0 0 0 4.9028 0.0558 -0.0529 O 0 0 0 0 0 0 3.9034 -2.1295 -0.0622 C 0 0 0 0 0 0 5.5874 -2.8148 -0.0765 S 0 0 0 0 0 0 5.3397 -4.5509 -0.0916 C 0 0 0 0 0 0 6.4024 -5.4001 -0.1048 N 0 0 0 0 0 0 5.7333 -6.5395 -0.1123 C 0 0 0 0 0 0 4.4044 -6.3878 -0.1044 N 0 0 0 0 0 0 3.6988 -7.1090 -0.1078 H 0 0 0 0 0 0 4.1132 -5.0647 -0.0905 N 0 0 0 0 0 0 6.3141 -7.7886 -0.1270 N 0 0 0 0 0 0 1.1355 3.4750 -0.0062 O 0 0 0 0 0 0 -0.1293 4.0288 -0.3506 C 0 0 0 0 0 0 -1.2365 3.3004 0.4271 C 0 0 0 0 0 0 -1.2578 1.9275 0.0515 O 0 0 0 0 0 0 1.3275 -1.7971 -0.0507 H 0 0 0 0 0 0 -0.8483 -0.6576 -0.0084 H 0 0 0 0 0 0 3.3212 2.0531 -0.0202 H 0 0 0 0 0 0 3.3841 -2.5087 0.8173 H 0 0 0 0 0 0 3.3754 -2.4938 -0.9429 H 0 0 0 0 0 0 7.3220 -7.8594 -0.1326 H 0 0 0 0 0 0 5.7951 -8.6523 -0.1326 H 0 0 0 0 0 0 -0.1280 5.0910 -0.1059 H 0 0 0 0 0 0 -0.2905 3.9446 -1.4263 H 0 0 0 0 0 0 -1.0765 3.3879 1.5028 H 0 0 0 0 0 0 -2.2087 3.7417 0.2077 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02846108 > -13.1613 > 0.000106316 > 1 > ZINC02846108-621 $$$$ ZINC02857459 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.0369 11.2371 0.8711 C 0 0 0 0 0 0 3.6818 9.8649 0.5555 N 0 0 0 0 0 0 2.5525 9.1180 0.8652 C 0 0 0 0 0 0 2.7145 7.8818 0.2979 C 0 0 0 0 0 0 3.9789 7.9502 -0.3573 C 0 0 0 0 0 0 4.5495 9.1374 -0.1871 N 0 0 0 0 0 0 1.7584 6.8220 0.3359 N 0 0 0 0 0 0 1.8959 5.4894 0.1125 C 0 0 0 0 0 0 3.3189 4.6662 -0.1937 S 0 0 0 0 0 0 0.6563 4.9354 0.1798 N 0 0 0 0 0 0 0.2878 3.5659 0.0851 C 0 0 0 0 0 0 0.8523 2.5805 0.9255 C 0 0 0 0 0 0 0.4264 1.2429 0.8317 C 0 0 0 0 0 0 -0.5782 0.8862 -0.0885 C 0 0 0 0 0 0 -1.1720 1.8648 -0.9192 C 0 0 0 0 0 0 -0.7352 3.2063 -0.8159 C 0 0 0 0 0 0 -2.2341 1.4953 -1.8760 N 0 3 0 0 0 0 -2.5672 0.3167 -1.9458 O 0 0 0 0 0 0 -2.7402 2.3863 -2.5511 O 0 5 0 0 0 0 1.3627 9.5517 1.6546 C 0 0 0 0 0 0 0.2952 8.9453 1.5909 O 0 0 0 0 0 0 1.4929 10.5793 2.4868 N 0 0 0 0 0 0 4.3160 11.3151 1.9216 H 0 0 0 0 0 0 4.8859 11.5562 0.2640 H 0 0 0 0 0 0 3.1981 11.8996 0.6571 H 0 0 0 0 0 0 4.4969 7.2128 -0.9528 H 0 0 0 0 0 0 0.8488 7.1343 0.6503 H 0 0 0 0 0 0 -0.1179 5.5798 0.1965 H 0 0 0 0 0 0 1.6207 2.8440 1.6392 H 0 0 0 0 0 0 0.8724 0.4906 1.4664 H 0 0 0 0 0 0 -0.8965 -0.1447 -0.1533 H 0 0 0 0 0 0 -1.1826 3.9604 -1.4473 H 0 0 0 0 0 0 2.3808 11.0414 2.5873 H 0 0 0 0 0 0 0.6915 10.8454 3.0362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02857459 > 13.534 > 8.16304e-05 > 1 > ZINC02857459-622 $$$$ ZINC02863108 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.8935 3.3980 -2.3443 C 0 0 0 0 0 0 1.7975 3.5491 -1.2758 C 0 0 1 0 0 0 1.1012 4.3220 -1.6041 H 0 0 0 0 0 0 0.9552 2.2644 -1.1768 C 0 0 0 0 0 0 0.3795 1.8558 -2.1823 O 0 0 0 0 0 0 0.9116 1.6763 0.0294 N 0 0 0 0 0 0 0.2373 0.5064 0.4462 C 0 0 0 0 0 0 -0.5424 -0.2444 -0.3365 N 0 0 0 0 0 0 -1.0808 -1.3390 0.3422 C 0 0 0 0 0 0 -0.6971 -1.4049 1.6585 C 0 0 0 0 0 0 0.3599 -0.0889 2.0952 S 0 0 0 0 0 0 2.5139 4.1015 0.3158 S 0 0 0 0 0 0 2.7809 5.8753 -0.0237 C 0 0 0 0 0 0 3.3666 6.6920 1.1144 C 0 0 0 0 0 0 3.7425 6.0348 2.2546 N 0 0 0 0 0 0 3.6709 5.0455 2.4221 H 0 0 0 0 0 0 4.2112 6.9507 3.0799 C 0 0 0 0 0 0 4.6503 6.7827 4.2091 O 0 0 0 0 0 0 4.0969 8.0953 2.4052 N 0 0 0 0 0 0 4.3688 9.0028 2.7541 H 0 0 0 0 0 0 3.5660 7.9625 1.1601 N 0 0 0 0 0 0 2.4785 3.0515 -3.2923 H 0 0 0 0 0 0 3.3961 4.3429 -2.5441 H 0 0 0 0 0 0 3.6486 2.6749 -2.0346 H 0 0 0 0 0 0 1.4517 2.1495 0.7376 H 0 0 0 0 0 0 -1.7283 -2.0200 -0.1919 H 0 0 0 0 0 0 -0.9725 -2.1463 2.3929 H 0 0 0 0 0 0 3.4392 5.9790 -0.8858 H 0 0 0 0 0 0 1.8264 6.3211 -0.3054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC02863108 > 2_S_12_4_1_3 > -20.229 > 9.69525e-05 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC02863108-623 $$$$ ZINC02863109 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.1103 0.2516 2.1667 C 0 0 0 0 0 0 1.6376 1.3261 1.1729 C 0 0 2 0 0 0 1.9638 2.3006 1.5388 H 0 0 0 0 0 0 0.1003 1.4009 1.1448 C 0 0 0 0 0 0 -0.4996 1.6348 2.1913 O 0 0 0 0 0 0 -0.4806 1.2022 -0.0492 N 0 0 0 0 0 0 -1.8478 1.2078 -0.4069 C 0 0 0 0 0 0 -2.8553 1.4544 0.4348 N 0 0 0 0 0 0 -4.1002 1.3952 -0.1942 C 0 0 0 0 0 0 -4.0197 1.1010 -1.5325 C 0 0 0 0 0 0 -2.3700 0.8858 -2.0537 S 0 0 0 0 0 0 2.4069 1.0752 -0.4693 S 0 0 0 0 0 0 4.0839 1.7312 -0.1679 C 0 0 0 0 0 0 5.0342 1.7033 -1.3518 C 0 0 0 0 0 0 4.6095 1.1055 -2.5074 N 0 0 0 0 0 0 3.7144 0.6721 -2.6589 H 0 0 0 0 0 0 5.5996 1.2123 -3.3723 C 0 0 0 0 0 0 5.6284 0.8088 -4.5267 O 0 0 0 0 0 0 6.5561 1.8579 -2.7040 N 0 0 0 0 0 0 7.4599 2.1047 -3.0803 H 0 0 0 0 0 0 6.2268 2.1812 -1.4246 N 0 0 0 0 0 0 1.8574 -0.7490 1.8149 H 0 0 0 0 0 0 3.1872 0.2903 2.3220 H 0 0 0 0 0 0 1.6429 0.3821 3.1443 H 0 0 0 0 0 0 0.1697 1.0162 -0.7972 H 0 0 0 0 0 0 -4.9915 1.5769 0.3897 H 0 0 0 0 0 0 -4.8296 0.9987 -2.2386 H 0 0 0 0 0 0 3.9955 2.7633 0.1724 H 0 0 0 0 0 0 4.5448 1.1732 0.6467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC02863109 > 2_R_12_4_1_3 > -20.229 > 0.0001457 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC02863109-624 $$$$ ZINC02873560 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.2582 -3.0980 -5.1324 C 0 0 0 0 0 0 1.9344 -2.7341 -4.4902 C 0 0 0 0 0 0 1.6707 -3.0805 -3.1471 C 0 0 0 0 0 0 0.4350 -2.7348 -2.5659 C 0 0 0 0 0 0 -0.5435 -2.0493 -3.3127 C 0 0 0 0 0 0 -0.2787 -1.7041 -4.6534 C 0 0 0 0 0 0 0.9566 -2.0443 -5.2396 C 0 0 0 0 0 0 1.2031 -1.7066 -6.5265 F 0 0 0 0 0 0 0.1243 -3.1582 -0.8523 S 0 0 0 0 0 0 0.7084 -4.4754 -0.5662 O 0 0 0 0 0 0 -1.2648 -2.8346 -0.4969 O 0 0 0 0 0 0 1.1123 -2.0498 0.0245 N 0 0 0 0 0 0 1.2274 -0.7151 -0.1019 C 0 0 0 0 0 0 0.1518 0.0795 -0.5939 C 0 0 0 0 0 0 0.2763 1.4821 -0.7318 C 0 0 0 0 0 0 1.5017 2.0504 -0.3568 C 0 0 0 0 0 0 2.5435 1.2917 0.1304 C 0 0 0 0 0 0 2.4483 -0.1011 0.2790 C 0 0 0 0 0 0 3.5871 2.1824 0.4001 N 0 0 0 0 0 0 4.4879 1.9282 0.7717 H 0 0 0 0 0 0 3.2064 3.4328 0.0942 C 0 0 0 0 0 0 3.8858 4.4426 0.2124 O 0 0 0 0 0 0 1.9468 3.3738 -0.3657 N 0 0 0 0 0 0 1.4035 4.1660 -0.6683 H 0 0 0 0 0 0 3.0900 -3.7067 -6.0215 H 0 0 0 0 0 0 3.7903 -2.1956 -5.4347 H 0 0 0 0 0 0 3.8964 -3.6603 -4.4505 H 0 0 0 0 0 0 2.4014 -3.6100 -2.5530 H 0 0 0 0 0 0 -1.4885 -1.7945 -2.8555 H 0 0 0 0 0 0 -1.0203 -1.1790 -5.2373 H 0 0 0 0 0 0 1.8169 -2.5193 0.5695 H 0 0 0 0 0 0 -0.7910 -0.3766 -0.8571 H 0 0 0 0 0 0 -0.5404 2.0840 -1.1024 H 0 0 0 0 0 0 3.2802 -0.6733 0.6625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 M END > ZINC02873560 > -10.7779 > 5.69697e-05 > 1 > ZINC02873560-625 $$$$ ZINC02875975 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.4335 -6.2783 -0.1572 C 0 0 0 0 0 0 3.8356 -4.9092 -0.1818 C 0 0 0 0 0 0 2.7930 -4.0343 -0.0149 C 0 0 0 0 0 0 1.2799 -4.8945 0.1914 S 0 0 0 0 0 0 2.0848 -6.4334 0.0339 C 0 0 0 0 0 0 2.7983 -2.5550 0.0286 C 0 0 0 0 0 0 3.8605 -1.9382 0.0595 O 0 0 0 0 0 0 1.6149 -1.9308 0.0026 N 0 0 0 0 0 0 1.4663 -0.4844 0.0227 C 0 0 0 0 0 0 -0.0149 -0.0908 -0.0018 C 0 0 0 0 0 0 -0.1646 1.3554 0.0188 N 0 0 0 0 0 0 -1.3433 1.9938 0.0027 C 0 0 0 0 0 0 -2.4140 1.3855 -0.0318 O 0 0 0 0 0 0 -1.2396 3.4879 0.0300 C 0 0 0 0 0 0 -2.3046 4.4457 0.0221 C 0 0 0 0 0 0 -1.8390 5.6656 0.0529 N 0 0 0 0 0 0 -0.4473 5.5101 0.0816 O 0 0 0 0 0 0 -0.1023 4.1496 0.0666 N 0 0 0 0 0 0 -3.6855 4.2111 -0.0129 N 0 0 0 0 0 0 4.1404 -7.0872 -0.2771 H 0 0 0 0 0 0 4.8633 -4.6036 -0.3185 H 0 0 0 0 0 0 1.5172 -7.3515 0.0957 H 0 0 0 0 0 0 0.7863 -2.5038 -0.0351 H 0 0 0 0 0 0 1.9888 -0.0617 -0.8380 H 0 0 0 0 0 0 1.9519 -0.0895 0.9176 H 0 0 0 0 0 0 -0.5353 -0.5154 0.8590 H 0 0 0 0 0 0 -0.4986 -0.4867 -0.8971 H 0 0 0 0 0 0 0.6617 1.9371 0.0474 H 0 0 0 0 0 0 -4.0500 3.2671 -0.0367 H 0 0 0 0 0 0 -4.3436 4.9751 -0.0147 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02875975 > 11.2195 > 4.82446e-05 > 1 > ZINC02875975-626 $$$$ ZINC02900391 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.0368 3.6361 1.3449 C 0 0 0 0 0 0 1.1543 2.1429 1.1197 C 0 0 0 0 0 0 -0.0047 1.3577 0.9550 C 0 0 0 0 0 0 0.1049 -0.0312 0.7486 C 0 0 0 0 0 0 1.3713 -0.6478 0.7063 C 0 0 0 0 0 0 2.5311 0.1400 0.8736 C 0 0 0 0 0 0 2.4226 1.5291 1.0801 C 0 0 0 0 0 0 1.4439 -1.9752 0.5076 N 0 0 0 0 0 0 2.6205 -2.8239 0.4264 C 0 0 0 0 0 0 2.2502 -4.2887 0.1883 C 0 0 0 0 0 0 1.0648 -4.6109 0.0911 O 0 0 0 0 0 0 3.2655 -5.1563 0.0975 N 0 0 0 0 0 0 3.1139 -6.4989 -0.1131 N 0 0 0 0 0 0 4.1260 -7.3079 -0.1952 C 0 0 0 0 0 0 5.5750 -6.9079 -0.0754 C 0 0 0 0 0 0 5.9364 -5.7423 0.1168 O 0 0 0 0 0 0 6.4853 -7.8939 -0.1886 N 0 0 0 0 0 0 6.2353 -9.2014 -0.3978 C 0 0 0 0 0 0 7.1426 -10.0168 -0.4851 O 0 0 0 0 0 0 4.9440 -9.5687 -0.5062 N 0 0 0 0 0 0 3.8650 -8.7651 -0.4277 C 0 0 0 0 0 0 2.7322 -9.2333 -0.5450 O 0 0 0 0 0 0 0.9609 3.8506 2.4111 H 0 0 0 0 0 0 1.9077 4.1597 0.9496 H 0 0 0 0 0 0 0.1515 4.0360 0.8496 H 0 0 0 0 0 0 -0.9830 1.8146 0.9864 H 0 0 0 0 0 0 -0.7934 -0.6179 0.6236 H 0 0 0 0 0 0 3.5121 -0.3088 0.8463 H 0 0 0 0 0 0 3.3183 2.1188 1.2081 H 0 0 0 0 0 0 0.5900 -2.5146 0.3907 H 0 0 0 0 0 0 3.2597 -2.4816 -0.3885 H 0 0 0 0 0 0 3.1887 -2.7469 1.3543 H 0 0 0 0 0 0 4.2215 -4.8245 0.1868 H 0 0 0 0 0 0 7.4547 -7.6294 -0.1089 H 0 0 0 0 0 0 4.7608 -10.5475 -0.6627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 M END > ZINC02900391 > -22.5329 > 0.000132266 > 1 > ZINC02900391-627 $$$$ ZINC02952838 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.2609 1.7124 0.2691 C 0 0 0 0 0 0 -1.2434 3.1202 0.2636 C 0 0 0 0 0 0 -0.0434 3.8222 0.0030 C 0 0 0 0 0 0 1.1375 3.0858 -0.2565 C 0 0 0 0 0 0 1.1156 1.6768 -0.2614 C 0 0 0 0 0 0 -0.0819 0.9910 0.0073 C 0 0 0 0 0 0 2.2494 0.9674 -0.5250 O 0 0 0 0 0 0 -0.0307 5.3101 0.0096 C 0 0 0 0 0 0 -0.6558 6.0402 1.1226 C 0 0 0 0 0 0 -0.6846 7.3946 1.1100 C 0 0 0 0 0 0 -0.1029 8.0682 0.0334 N 0 0 0 0 0 0 -0.1233 9.0777 0.0268 H 0 0 0 0 0 0 0.5287 7.4913 -1.0190 C 0 0 0 0 0 0 1.2176 8.4275 -2.2087 S 0 0 0 0 0 0 0.5438 6.0162 -1.0079 C 0 0 0 0 0 0 1.1308 5.3651 -2.1433 C 0 0 0 0 0 0 1.6109 4.7767 -3.0199 N 0 0 0 0 0 0 -1.2418 8.1653 2.1199 N 0 0 0 0 0 0 -1.1862 5.3310 2.2495 C 0 0 0 0 0 0 -1.6426 4.8149 3.1800 N 0 0 0 0 0 0 -2.1807 1.1826 0.4705 H 0 0 0 0 0 0 -2.1681 3.6476 0.4503 H 0 0 0 0 0 0 2.0710 3.5971 -0.4400 H 0 0 0 0 0 0 -0.0964 -0.0896 0.0074 H 0 0 0 0 0 0 2.9587 1.4870 -0.8718 H 0 0 0 0 0 0 -1.2541 9.1774 2.1170 H 0 0 0 0 0 0 -1.6702 7.7539 2.9438 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 3 0 0 0 M END > ZINC02952838 > 59.3802 > 0.000124791 > 1 > ZINC02952838-628 $$$$ ZINC02981305 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.8567 1.7144 1.2368 C 0 0 0 0 0 0 3.1160 2.3403 1.1705 C 0 0 0 0 0 0 3.7016 2.6790 -0.0772 C 0 0 0 0 0 0 2.9786 2.3676 -1.2651 C 0 0 0 0 0 0 1.7181 1.7407 -1.1887 C 0 0 0 0 0 0 1.1553 1.4133 0.0586 C 0 0 0 0 0 0 -0.0636 0.8067 0.1386 O 0 0 0 0 0 0 3.4558 2.6528 -2.5152 O 0 0 0 0 0 0 5.0457 3.3463 -0.1261 C 0 0 0 0 0 0 5.5943 3.6594 -1.1868 O 0 0 0 0 0 0 5.7411 3.6383 1.2074 C 0 0 0 0 0 0 7.3586 4.4464 1.0178 S 0 0 0 0 0 0 7.8153 4.6044 2.7586 C 0 0 0 0 0 0 9.0625 5.2168 2.8844 N 0 0 0 0 0 0 9.5611 5.4961 2.0559 H 0 0 0 0 0 0 9.6618 5.4672 4.0656 C 0 0 0 0 0 0 10.7625 6.0104 4.1098 O 0 0 0 0 0 0 8.8973 5.0429 5.2391 C 0 0 0 0 0 0 7.6919 4.4528 5.0709 C 0 0 0 0 0 0 7.1459 4.2320 3.8072 N 0 0 0 0 0 0 6.8744 4.0083 6.0867 N 0 0 0 0 0 0 1.4253 1.4632 2.1956 H 0 0 0 0 0 0 3.6105 2.5484 2.1069 H 0 0 0 0 0 0 1.1900 1.5150 -2.1035 H 0 0 0 0 0 0 -0.4623 0.6423 -0.7026 H 0 0 0 0 0 0 4.3105 3.0749 -2.4908 H 0 0 0 0 0 0 5.1016 4.2813 1.8120 H 0 0 0 0 0 0 5.8824 2.7038 1.7502 H 0 0 0 0 0 0 9.3104 5.2089 6.2230 H 0 0 0 0 0 0 7.1230 4.0932 7.0624 H 0 0 0 0 0 0 5.9834 3.5748 5.8941 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC02981305 > -8.46198 > 8.58602e-05 > 1 > ZINC02981305-629 $$$$ ZINC02981305 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.9317 1.7480 1.3339 C 0 0 0 0 0 0 3.1882 2.3756 1.2364 C 0 0 0 0 0 0 3.7475 2.7050 -0.0258 C 0 0 0 0 0 0 3.0008 2.3826 -1.1959 C 0 0 0 0 0 0 1.7434 1.7541 -1.0884 C 0 0 0 0 0 0 1.2069 1.4360 0.1728 C 0 0 0 0 0 0 -0.0091 0.8280 0.2824 O 0 0 0 0 0 0 3.4522 2.6585 -2.4574 O 0 0 0 0 0 0 5.0893 3.3744 -0.1086 C 0 0 0 0 0 0 5.6126 3.6783 -1.1845 O 0 0 0 0 0 0 5.8087 3.6773 1.2071 C 0 0 0 0 0 0 7.4225 4.4873 0.9851 S 0 0 0 0 0 0 7.9325 4.6709 2.6758 C 0 0 0 0 0 0 9.1101 5.2481 2.8532 N 0 0 0 0 0 0 10.9526 6.0642 5.2424 H 0 0 0 0 0 0 9.5207 5.3999 4.1155 C 0 0 0 0 0 0 10.7281 5.9903 4.3313 O 0 0 0 0 0 0 8.7421 4.9689 5.1990 C 0 0 0 0 0 0 7.5192 4.3754 4.8744 C 0 0 0 0 0 0 7.1048 4.2214 3.6169 N 0 0 0 0 0 0 6.6938 3.9268 5.8203 N 0 0 0 0 0 0 1.5208 1.5041 2.3034 H 0 0 0 0 0 0 3.7029 2.5930 2.1597 H 0 0 0 0 0 0 1.1974 1.5202 -1.9906 H 0 0 0 0 0 0 -0.4226 0.6570 -0.5503 H 0 0 0 0 0 0 4.3072 3.0825 -2.4483 H 0 0 0 0 0 0 5.1786 4.3240 1.8171 H 0 0 0 0 0 0 5.9617 2.7462 1.7522 H 0 0 0 0 0 0 9.0623 5.0858 6.2222 H 0 0 0 0 0 0 6.9042 3.9908 6.8034 H 0 0 0 0 0 0 5.8171 3.5024 5.5608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC02981305 > -129.803 > 0.000156981 > 1 > ZINC02981305-630 $$$$ ZINC02981305 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.0664 1.4709 1.2880 C 0 0 0 0 0 0 3.2520 2.2242 1.1938 C 0 0 0 0 0 0 3.7167 2.7074 -0.0573 C 0 0 0 0 0 0 2.9502 2.4048 -1.2202 C 0 0 0 0 0 0 1.7639 1.6502 -1.1158 C 0 0 0 0 0 0 1.3197 1.1830 0.1347 C 0 0 0 0 0 0 0.1729 0.4530 0.2425 O 0 0 0 0 0 0 3.3124 2.8207 -2.4720 O 0 0 0 0 0 0 4.9831 3.5106 -0.1380 C 0 0 0 0 0 0 5.4390 3.9228 -1.2075 O 0 0 0 0 0 0 5.7025 3.8338 1.1793 C 0 0 0 0 0 0 7.2597 4.7473 0.9403 S 0 0 0 0 0 0 8.0132 4.7445 2.5983 C 0 0 0 0 0 0 9.2856 4.8819 2.8117 N 0 0 0 0 0 0 6.0906 4.6370 3.4322 H 0 0 0 0 0 0 9.7824 4.8564 4.1207 C 0 0 0 0 0 0 10.9816 4.9811 4.3601 O 0 0 0 0 0 0 8.8102 4.6720 5.2053 C 0 0 0 0 0 0 7.4930 4.5473 4.9381 C 0 0 0 0 0 0 7.0761 4.5906 3.6179 N 0 0 0 0 0 0 6.6086 4.3850 5.9875 N 0 0 0 0 0 0 1.7265 1.1093 2.2483 H 0 0 0 0 0 0 3.7864 2.4114 2.1116 H 0 0 0 0 0 0 1.2003 1.4354 -2.0120 H 0 0 0 0 0 0 -0.2580 0.2974 -0.5846 H 0 0 0 0 0 0 4.1331 3.3072 -2.4731 H 0 0 0 0 0 0 5.0329 4.4177 1.8087 H 0 0 0 0 0 0 5.9334 2.8990 1.6901 H 0 0 0 0 0 0 9.1791 4.6453 6.2203 H 0 0 0 0 0 0 6.9383 4.3608 6.9443 H 0 0 0 0 0 0 5.6101 4.2798 5.8856 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC02981305 > 29.6088 > 0.000118854 > 1 > ZINC02981305-631 $$$$ ZINC02981305 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.9317 1.7480 1.3339 C 0 0 0 0 0 0 3.1882 2.3756 1.2364 C 0 0 0 0 0 0 3.7475 2.7050 -0.0258 C 0 0 0 0 0 0 3.0008 2.3826 -1.1959 C 0 0 0 0 0 0 1.7434 1.7541 -1.0884 C 0 0 0 0 0 0 1.2069 1.4360 0.1728 C 0 0 0 0 0 0 -0.0091 0.8280 0.2824 O 0 0 0 0 0 0 3.4522 2.6585 -2.4574 O 0 0 0 0 0 0 5.0893 3.3744 -0.1086 C 0 0 0 0 0 0 5.6126 3.6783 -1.1845 O 0 0 0 0 0 0 5.8087 3.6773 1.2071 C 0 0 0 0 0 0 7.4225 4.4873 0.9851 S 0 0 0 0 0 0 7.9325 4.6709 2.6758 C 0 0 0 0 0 0 9.1101 5.2481 2.8532 N 0 0 0 0 0 0 10.9526 6.0642 5.2424 H 0 0 0 0 0 0 9.5207 5.3999 4.1155 C 0 0 0 0 0 0 10.7281 5.9903 4.3313 O 0 0 0 0 0 0 8.7421 4.9689 5.1990 C 0 0 0 0 0 0 7.5192 4.3754 4.8744 C 0 0 0 0 0 0 7.1048 4.2214 3.6169 N 0 0 0 0 0 0 6.6938 3.9268 5.8203 N 0 0 0 0 0 0 1.5208 1.5041 2.3034 H 0 0 0 0 0 0 3.7029 2.5930 2.1597 H 0 0 0 0 0 0 1.1974 1.5202 -1.9906 H 0 0 0 0 0 0 -0.4226 0.6570 -0.5503 H 0 0 0 0 0 0 4.3072 3.0825 -2.4483 H 0 0 0 0 0 0 5.1786 4.3240 1.8171 H 0 0 0 0 0 0 5.9617 2.7462 1.7522 H 0 0 0 0 0 0 9.0623 5.0858 6.2222 H 0 0 0 0 0 0 6.9042 3.9908 6.8034 H 0 0 0 0 0 0 5.8171 3.5024 5.5608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC02981305 > -129.803 > 0.000156981 > 1 > ZINC02981305-632 $$$$ ZINC03000018 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.7378 6.0685 0.0987 C 0 0 0 0 0 0 -6.3279 6.6106 -0.0165 C 0 0 0 0 0 0 -6.1142 7.9948 -0.1927 C 0 0 0 0 0 0 -4.8046 8.5037 -0.3002 C 0 0 0 0 0 0 -3.7079 7.6226 -0.2287 C 0 0 0 0 0 0 -3.9165 6.2418 -0.0497 C 0 0 0 0 0 0 -5.2254 5.7328 0.0568 C 0 0 0 0 0 0 -2.7271 5.3919 0.0169 C 0 0 0 0 0 0 -1.4787 5.9013 -0.0893 C 0 0 0 0 0 0 -1.2679 7.3450 -0.2796 C 0 0 0 0 0 0 -2.3796 8.1031 -0.3338 N 0 0 0 0 0 0 -0.1638 7.8726 -0.3868 O 0 0 0 0 0 0 -0.2910 5.0591 -0.0317 C 0 0 0 0 0 0 0.1094 4.1045 -0.9112 C 0 0 0 0 0 0 1.3427 3.3466 -0.6296 C 0 0 0 0 0 0 2.0352 3.4916 0.3779 O 0 0 0 0 0 0 1.7148 2.4316 -1.5379 N 0 0 0 0 0 0 1.0792 2.1342 -2.6775 C 0 0 0 0 0 0 1.4988 1.2756 -3.4430 O 0 0 0 0 0 0 -0.0403 2.8207 -2.9363 N 0 0 0 0 0 0 -0.5896 3.7798 -2.1743 C 0 0 0 0 0 0 -1.6212 4.3131 -2.5792 O 0 0 0 0 0 0 -8.0467 6.0418 1.1439 H 0 0 0 0 0 0 -8.4423 6.6923 -0.4523 H 0 0 0 0 0 0 -7.8001 5.0571 -0.3043 H 0 0 0 0 0 0 -6.9542 8.6723 -0.2473 H 0 0 0 0 0 0 -4.6533 9.5644 -0.4370 H 0 0 0 0 0 0 -5.3822 4.6726 0.1924 H 0 0 0 0 0 0 -2.8792 4.3312 0.1465 H 0 0 0 0 0 0 -2.2381 9.0903 -0.4685 H 0 0 0 0 0 0 0.3285 5.2242 0.8391 H 0 0 0 0 0 0 2.5585 1.9171 -1.3406 H 0 0 0 0 0 0 -0.5176 2.6024 -3.7965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 M END > ZINC03000018 > -46.5721 > 6.89801e-05 > 1 > ZINC03000018-633 $$$$ ZINC03000018 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.6842 6.0212 -0.0723 C 0 0 0 0 0 0 -6.2868 6.6054 -0.0745 C 0 0 0 0 0 0 -6.1034 8.0014 -0.0343 C 0 0 0 0 0 0 -4.8024 8.5390 -0.0368 C 0 0 0 0 0 0 -3.6679 7.7068 -0.0779 C 0 0 0 0 0 0 -3.8655 6.3036 -0.1138 C 0 0 0 0 0 0 -5.1646 5.7546 -0.1123 C 0 0 0 0 0 0 -2.7373 5.4637 -0.1512 C 0 0 0 0 0 0 -1.4467 6.0347 -0.1594 C 0 0 0 0 0 0 -1.3635 7.4443 -0.1173 C 0 0 0 0 0 0 -2.4355 8.2508 -0.0765 N 0 0 0 0 0 0 -0.1417 8.0415 -0.1239 O 0 0 0 0 0 0 -0.2181 5.2051 -0.1713 C 0 0 0 0 0 0 0.1365 4.1335 -0.9332 C 0 0 0 0 0 0 1.4163 3.4539 -0.6473 C 0 0 0 0 0 0 2.2019 3.8000 0.2351 O 0 0 0 0 0 0 1.7262 2.3905 -1.4042 N 0 0 0 0 0 0 1.0008 1.8900 -2.4111 C 0 0 0 0 0 0 1.3683 0.9077 -3.0423 O 0 0 0 0 0 0 -0.1444 2.5213 -2.6954 N 0 0 0 0 0 0 -0.6443 3.6004 -2.0728 C 0 0 0 0 0 0 -1.7029 4.0629 -2.4918 O 0 0 0 0 0 0 -8.0045 5.8147 0.9492 H 0 0 0 0 0 0 -8.3974 6.7124 -0.5225 H 0 0 0 0 0 0 -7.7182 5.0901 -0.6388 H 0 0 0 0 0 0 -6.9559 8.6650 -0.0022 H 0 0 0 0 0 0 -4.6564 9.6076 -0.0077 H 0 0 0 0 0 0 -5.3008 4.6836 -0.1439 H 0 0 0 0 0 0 -2.8658 4.3928 -0.1719 H 0 0 0 0 0 0 0.5489 7.4162 -0.2580 H 0 0 0 0 0 0 0.4590 5.4741 0.6288 H 0 0 0 0 0 0 2.5949 1.9235 -1.1961 H 0 0 0 0 0 0 -0.6837 2.1559 -3.4645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 M END > ZINC03000018 > -70.8794 > 7.29981e-05 > 1 > ZINC03000018-634 $$$$ ZINC03032851 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.2339 2.1194 -0.1681 C 0 0 0 0 0 0 2.4676 1.3767 -0.0678 C 0 0 0 0 0 0 2.4115 0.0383 0.0276 C 0 0 0 0 0 0 1.1847 -0.6705 0.0337 N 0 0 0 0 0 0 -0.0542 0.0405 -0.0636 C 0 0 0 0 0 0 0.0440 1.4870 -0.1659 C 0 0 0 0 0 0 -1.1839 -0.5941 -0.0626 N 0 0 0 0 0 0 -1.2235 -1.9816 0.0535 C 0 0 0 0 0 0 -0.0846 -2.6973 0.1350 C 0 0 0 0 0 0 1.2146 -2.0373 0.1256 C 0 0 0 0 0 0 2.2614 -2.6876 0.1927 O 0 0 0 0 0 0 -2.5847 -2.6421 0.0614 C 0 0 0 0 0 0 -3.1672 -2.9398 1.7497 S 0 0 0 0 0 0 -4.7517 -3.6824 1.5721 C 0 0 0 0 0 0 -5.4893 -3.9984 2.6717 N 0 0 0 0 0 0 -6.5385 -4.5113 2.0533 C 0 0 0 0 0 0 -6.4385 -4.5060 0.7197 N 0 0 0 0 0 0 -7.1089 -4.8432 0.0455 H 0 0 0 0 0 0 -5.2503 -3.9582 0.3710 N 0 0 0 0 0 0 -7.6518 -5.0165 2.6886 N 0 0 0 0 0 0 1.2656 3.1968 -0.2445 H 0 0 0 0 0 0 3.4207 1.8881 -0.0680 H 0 0 0 0 0 0 3.3079 -0.5626 0.1071 H 0 0 0 0 0 0 -0.8479 2.0909 -0.2417 H 0 0 0 0 0 0 -0.1230 -3.7728 0.2233 H 0 0 0 0 0 0 -3.3088 -2.0123 -0.4574 H 0 0 0 0 0 0 -2.5450 -3.5898 -0.4770 H 0 0 0 0 0 0 -7.6880 -5.0027 3.6980 H 0 0 0 0 0 0 -8.4466 -5.4061 2.2070 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03032851 > -13.9646 > 9.50086e-05 > 1 > ZINC03032851-635 $$$$ ZINC03042606 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.0385 1.0658 -0.1957 C 0 0 0 0 0 0 -1.2657 1.7263 0.0015 C 0 0 0 0 0 0 -1.2913 3.1224 0.1812 C 0 0 0 0 0 0 -0.0938 3.8632 0.1723 C 0 0 0 0 0 0 1.1459 3.1985 -0.0061 C 0 0 0 0 0 0 1.1634 1.7991 -0.2017 C 0 0 0 0 0 0 2.4267 3.9407 0.0018 C 0 0 0 0 0 0 2.8602 4.6488 1.2052 C 0 0 0 0 0 0 4.0150 5.3544 1.1852 C 0 0 0 0 0 0 4.7845 5.3837 0.0038 N 0 0 0 0 0 0 4.4765 4.7127 -1.1412 C 0 0 0 0 0 0 5.2210 4.7602 -2.1227 O 0 0 0 0 0 0 3.2211 3.9627 -1.0987 C 0 0 0 0 0 0 2.8685 3.3028 -2.3139 C 0 0 0 0 0 0 2.5279 2.7319 -3.2631 N 0 0 0 0 0 0 5.9606 6.1417 0.0137 N 0 0 0 0 0 0 4.5069 6.0418 2.2874 N 0 0 0 0 0 0 2.0905 4.5397 2.4081 C 0 0 0 0 0 0 1.5056 4.4385 3.4020 N 0 0 0 0 0 0 -0.1901 5.7609 0.3327 Br 0 0 0 0 0 0 -0.0192 -0.0051 -0.3425 H 0 0 0 0 0 0 -2.1888 1.1641 0.0052 H 0 0 0 0 0 0 -2.2342 3.6322 0.3150 H 0 0 0 0 0 0 2.0975 1.2753 -0.3479 H 0 0 0 0 0 0 6.5348 5.8112 -0.7633 H 0 0 0 0 0 0 5.7192 7.1097 -0.1871 H 0 0 0 0 0 0 4.0747 6.0301 3.2034 H 0 0 0 0 0 0 5.4297 6.4573 2.2447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 3 0 0 0 M END > ZINC03042606 > 47.6909 > 0.000108612 > 1 > ZINC03042606-636 $$$$ ZINC03042640 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.4033 1.0123 0.4803 C 0 0 0 0 0 0 -0.6464 1.6384 1.3319 C 0 0 0 0 0 0 -1.3556 2.8050 1.2573 C 0 0 0 0 0 0 -2.2100 2.8343 2.3951 C 0 0 0 0 0 0 -1.9595 1.6712 3.0740 C 0 0 0 0 0 0 -1.0082 0.9369 2.4398 O 0 0 0 0 0 0 -2.5530 1.2061 4.3092 C 0 0 0 0 0 0 -1.7779 0.3156 5.1826 C 0 0 0 0 0 0 -2.3336 -0.1628 6.3206 C 0 0 0 0 0 0 -3.6496 0.2057 6.6552 N 0 0 0 0 0 0 -4.4287 1.0445 5.9209 C 0 0 0 0 0 0 -5.5661 1.3368 6.2975 O 0 0 0 0 0 0 -3.8184 1.5429 4.6876 C 0 0 0 0 0 0 -4.7027 2.3411 3.9018 C 0 0 0 0 0 0 -5.3894 2.9929 3.2322 N 0 0 0 0 0 0 -4.1930 -0.3195 7.8335 N 0 0 0 0 0 0 -1.6607 -0.9963 7.2057 N 0 0 0 0 0 0 -0.4170 -0.0163 4.8765 C 0 0 0 0 0 0 0.6909 -0.3123 4.7082 N 0 0 0 0 0 0 -0.0070 0.1757 -0.0851 H 0 0 0 0 0 0 1.2236 0.6363 1.0926 H 0 0 0 0 0 0 0.8134 1.7324 -0.2278 H 0 0 0 0 0 0 -1.2644 3.5530 0.4827 H 0 0 0 0 0 0 -2.8901 3.6292 2.6627 H 0 0 0 0 0 0 -4.9914 0.2673 8.0806 H 0 0 0 0 0 0 -4.5584 -1.2476 7.6318 H 0 0 0 0 0 0 -0.6779 -1.2281 7.1209 H 0 0 0 0 0 0 -2.0795 -1.2032 8.1044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 3 0 0 0 M END > ZINC03042640 > 23.633 > 0.000207935 > 1 > ZINC03042640-637 $$$$ ZINC03045071 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.2476 0.7993 -1.9020 C 0 0 0 0 0 0 2.2698 -0.2588 -0.8487 C 0 0 0 0 0 0 1.4338 -0.4538 0.2188 C 0 0 0 0 0 0 1.8721 -1.6262 0.9273 C 0 0 0 0 0 0 1.4302 -2.3551 2.0555 C 0 0 0 0 0 0 2.1211 -3.5030 2.4990 C 0 0 0 0 0 0 3.2764 -3.9633 1.8239 C 0 0 0 0 0 0 3.7247 -3.2528 0.6871 C 0 0 0 0 0 0 3.0305 -2.1116 0.2527 C 0 0 0 0 0 0 3.2339 -1.2545 -0.8148 N 0 0 0 0 0 0 3.9821 -1.3240 -1.4878 H 0 0 0 0 0 0 4.0002 -5.1649 2.2929 N 0 3 0 0 0 0 4.9955 -5.5195 1.6680 O 0 0 0 0 0 0 3.5707 -5.7529 3.2806 O 0 5 0 0 0 0 0.2642 0.3808 0.5315 C 0 0 0 0 0 0 -0.0383 1.0118 1.6866 C 0 0 0 0 0 0 0.7956 1.1118 2.8827 C 0 0 0 0 0 0 1.9229 0.6554 3.0457 O 0 0 0 0 0 0 0.1954 1.8028 3.8501 N 0 0 0 0 0 0 -1.0445 2.3376 3.6258 C 0 0 0 0 0 0 -1.6311 3.0092 4.5555 N 0 0 0 0 0 0 -2.9005 3.4654 4.0938 O 0 0 0 0 0 0 -1.5336 1.9105 1.9447 S 0 0 0 0 0 0 2.0710 1.7801 -1.4592 H 0 0 0 0 0 0 3.1922 0.8454 -2.4440 H 0 0 0 0 0 0 1.4522 0.6093 -2.6229 H 0 0 0 0 0 0 0.5577 -2.0131 2.5897 H 0 0 0 0 0 0 1.7659 -4.0345 3.3710 H 0 0 0 0 0 0 4.6011 -3.5921 0.1564 H 0 0 0 0 0 0 -0.4691 0.4268 -0.2596 H 0 0 0 0 0 0 0.6660 1.9432 4.7274 H 0 0 0 0 0 0 -3.2326 3.9351 4.8463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 32 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03045071 > 1.99877 > 0.00010692 > 1 > ZINC03045071-638 $$$$ ZINC03067003 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.2091 10.7698 0.0944 C 0 0 0 0 0 0 -1.1238 12.1566 -0.1398 C 0 0 0 0 0 0 -2.2619 12.8760 -0.5479 C 0 0 0 0 0 0 -3.4911 12.2096 -0.7168 C 0 0 0 0 0 0 -3.5764 10.8228 -0.4832 C 0 0 0 0 0 0 -2.4358 10.0882 -0.0894 C 0 0 0 0 0 0 -2.5532 8.6130 0.1684 C 0 0 0 0 0 0 -3.6048 8.1106 0.5643 O 0 0 0 0 0 0 -1.4728 7.8789 -0.1269 N 0 0 0 0 0 0 -1.4872 6.4980 0.0324 N 0 0 0 0 0 0 -0.3308 5.7323 -0.0439 C 0 0 0 0 0 0 -0.1997 4.3990 0.1646 C 0 0 0 0 0 0 1.1225 3.7644 0.0277 C 0 0 0 0 0 0 2.1525 4.3682 -0.2709 O 0 0 0 0 0 0 1.1831 2.4402 0.2472 N 0 0 0 0 0 0 0.1618 1.6165 0.5825 C 0 0 0 0 0 0 0.3739 -0.0061 0.8248 S 0 0 0 0 0 0 -1.0451 2.2183 0.7048 N 0 0 0 0 0 0 -1.3274 3.5205 0.5311 C 0 0 0 0 0 0 -2.4880 3.9029 0.6842 O 0 0 0 0 0 0 -2.1642 14.2169 -0.7705 O 0 0 0 0 0 0 -0.3267 10.2439 0.4279 H 0 0 0 0 0 0 -0.1851 12.6730 0.0006 H 0 0 0 0 0 0 -4.3758 12.7489 -1.0215 H 0 0 0 0 0 0 -4.5240 10.3167 -0.6068 H 0 0 0 0 0 0 -0.6371 8.2880 -0.5158 H 0 0 0 0 0 0 -2.3810 6.0985 0.3267 H 0 0 0 0 0 0 0.5395 6.3166 -0.3133 H 0 0 0 0 0 0 2.0936 2.0155 0.1503 H 0 0 0 0 0 0 -1.8231 1.6258 0.9551 H 0 0 0 0 0 0 -2.9812 14.6211 -1.0180 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 M END > ZINC03067003 > -12.577 > 8.01304e-05 > 1 > ZINC03067003-639 $$$$ ZINC03074072 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.6473 3.9243 4.8868 C 0 0 0 0 0 0 -2.1934 3.1692 3.6545 C 0 0 0 0 0 0 -3.1352 2.4812 2.8594 C 0 0 0 0 0 0 -2.7117 1.7765 1.7147 C 0 0 0 0 0 0 -1.3461 1.7619 1.3704 C 0 0 0 0 0 0 -0.4006 2.4400 2.1630 C 0 0 0 0 0 0 -0.8258 3.1461 3.3058 C 0 0 0 0 0 0 -0.8127 0.8711 -0.0910 S 0 0 0 0 0 0 -1.7670 -0.2206 -0.3358 O 0 0 0 0 0 0 0.6292 0.5958 -0.0111 O 0 0 0 0 0 0 -1.0758 1.9996 -1.3453 N 0 0 0 0 0 0 -0.4752 3.2494 -1.4590 C 0 0 0 0 0 0 0.3857 3.6575 -0.6847 O 0 0 0 0 0 0 -0.9884 4.1206 -2.5971 C 0 0 0 0 0 0 -2.7876 3.9945 -2.8535 S 0 0 0 0 0 0 -2.9088 5.1322 -4.2361 C 0 0 0 0 0 0 -1.9362 5.6984 -4.7158 O 0 0 0 0 0 0 -4.1960 5.2763 -4.6737 N 0 0 0 0 0 0 -2.6033 3.2762 5.7625 H 0 0 0 0 0 0 -2.0106 4.7907 5.0689 H 0 0 0 0 0 0 -3.6720 4.2794 4.7733 H 0 0 0 0 0 0 -4.1827 2.4877 3.1255 H 0 0 0 0 0 0 -3.4237 1.2418 1.1032 H 0 0 0 0 0 0 0.6429 2.4217 1.8807 H 0 0 0 0 0 0 -0.0971 3.6681 3.9097 H 0 0 0 0 0 0 -1.9082 1.7728 -1.8808 H 0 0 0 0 0 0 -0.7274 5.1592 -2.3894 H 0 0 0 0 0 0 -0.4659 3.8362 -3.5109 H 0 0 0 0 0 0 -4.9256 4.7646 -4.2050 H 0 0 0 0 0 0 -4.3491 5.9008 -5.4501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03074072 > -83.5929 > 8.66163e-05 > 1 > ZINC03074072-640 $$$$ ZINC03077762 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.8452 4.4385 -0.0955 C 0 0 0 0 0 0 0.2052 4.2112 0.8174 C 0 0 0 0 0 0 0.7113 2.9077 0.9974 C 0 0 0 0 0 0 0.1621 1.8389 0.2617 C 0 0 0 0 0 0 -0.8839 2.0626 -0.6547 C 0 0 0 0 0 0 -1.3900 3.3661 -0.8314 C 0 0 0 0 0 0 0.8048 0.1819 0.4975 S 0 0 0 0 0 0 0.4329 -0.6654 -0.6448 O 0 0 0 0 0 0 2.2097 0.2907 0.9181 O 0 0 0 0 0 0 -0.0444 -0.3688 1.8727 N 0 0 0 0 0 0 -1.4244 -0.5097 1.9800 C 0 0 0 0 0 0 -2.1985 -0.2917 1.0524 O 0 0 0 0 0 0 -1.9359 -0.9181 3.3545 C 0 0 0 0 0 0 -1.0317 -0.1350 4.7285 S 0 0 0 0 0 0 -1.9421 -0.8971 6.0743 C 0 0 0 0 0 0 -2.8521 -1.6940 5.8912 O 0 0 0 0 0 0 -1.4946 -0.4841 7.2983 N 0 0 0 0 0 0 -1.2332 5.4380 -0.2339 H 0 0 0 0 0 0 0.6239 5.0361 1.3759 H 0 0 0 0 0 0 1.5204 2.7218 1.6886 H 0 0 0 0 0 0 -1.2966 1.2293 -1.2063 H 0 0 0 0 0 0 -2.1957 3.5407 -1.5302 H 0 0 0 0 0 0 0.5467 -0.3774 2.6983 H 0 0 0 0 0 0 -2.9931 -0.6591 3.4269 H 0 0 0 0 0 0 -1.8660 -2.0030 3.4394 H 0 0 0 0 0 0 -0.7385 0.1796 7.3376 H 0 0 0 0 0 0 -1.9561 -0.8674 8.1084 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03077762 > -81.2473 > 0.000116763 > 1 > ZINC03077762-641 $$$$ ZINC03098597 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.4920 0.0474 -0.1557 C 0 0 0 0 0 0 1.2731 -0.6520 -0.3180 C 0 0 0 0 0 0 0.0454 0.0452 -0.3480 C 0 0 0 0 0 0 0.0658 1.4445 -0.2131 C 0 0 0 0 0 0 1.2704 2.1420 -0.0523 C 0 0 0 0 0 0 2.4984 1.4535 -0.0214 C 0 0 0 0 0 0 1.0840 3.6014 0.0717 C 0 0 0 0 0 0 1.9869 4.4247 0.2260 O 0 0 0 0 0 0 -0.3562 3.8999 -0.0136 C 0 0 0 0 0 0 -0.8153 5.1673 0.0411 C 0 0 0 0 0 0 -2.2163 5.5506 -0.0098 C 0 0 0 0 0 0 -3.1250 5.2076 0.9425 C 0 0 0 0 0 0 -4.4598 5.5528 0.8810 N 0 0 0 0 0 0 -5.1560 5.3308 1.5760 H 0 0 0 0 0 0 -4.9418 6.2866 -0.1970 C 0 0 0 0 0 0 -6.1223 6.6023 -0.2683 O 0 0 0 0 0 0 -4.0272 6.6427 -1.1778 N 0 0 0 0 0 0 -4.3678 7.1747 -1.9628 H 0 0 0 0 0 0 -2.6683 6.3270 -1.1715 C 0 0 0 0 0 0 -1.9623 6.7062 -2.1045 O 0 0 0 0 0 0 -2.8308 4.5089 2.0514 O 0 0 0 0 0 0 -1.3627 2.4613 -0.2286 S 0 0 0 0 0 0 3.4256 -0.4970 -0.1348 H 0 0 0 0 0 0 1.2814 -1.7276 -0.4205 H 0 0 0 0 0 0 -0.8887 -0.4829 -0.4725 H 0 0 0 0 0 0 3.4252 1.9963 0.1025 H 0 0 0 0 0 0 -0.0987 5.9692 0.1510 H 0 0 0 0 0 0 -3.6276 4.2863 2.5011 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 28 1 0 0 0 M END > ZINC03098597 > -7.31282 > 0.000131958 > 1 > ZINC03098597-642 $$$$ ZINC03121548 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -9.7937 5.2347 0.2862 C 0 0 0 0 0 0 -9.1611 5.5210 -0.9391 C 0 0 0 0 0 0 -7.8512 5.0626 -1.1807 C 0 0 0 0 0 0 -7.1689 4.3162 -0.1972 C 0 0 0 0 0 0 -7.8060 4.0313 1.0293 C 0 0 0 0 0 0 -9.1157 4.4900 1.2706 C 0 0 0 0 0 0 -5.7622 3.8185 -0.4605 C 0 0 0 0 0 0 -4.8048 4.3092 0.5351 N 0 0 1 0 0 0 -3.6288 3.5563 0.5317 N 0 0 0 0 0 0 -2.5149 4.0275 -0.0525 C 0 0 0 0 0 0 -2.5051 5.1116 -0.6386 O 0 0 0 0 0 0 -1.3348 3.1723 0.0507 C 0 0 0 0 0 0 -1.3111 1.9687 0.6899 C 0 0 0 0 0 0 -0.0753 1.1913 0.7321 C 0 0 0 0 0 0 0.0530 0.0993 1.2779 O 0 0 0 0 0 0 1.0132 1.7769 0.0876 N 0 0 0 0 0 0 1.8847 1.2700 0.0960 H 0 0 0 0 0 0 0.9963 3.0011 -0.5640 C 0 0 0 0 0 0 1.9909 3.4582 -1.1110 O 0 0 0 0 0 0 -0.2106 3.6807 -0.5631 N 0 0 0 0 0 0 -0.2772 4.5822 -1.0236 H 0 0 0 0 0 0 -10.7979 5.5877 0.4714 H 0 0 0 0 0 0 -9.6804 6.0938 -1.6937 H 0 0 0 0 0 0 -7.3734 5.2890 -2.1231 H 0 0 0 0 0 0 -7.2883 3.4638 1.7891 H 0 0 0 0 0 0 -9.5995 4.2722 2.2117 H 0 0 0 0 0 0 -5.4294 4.1120 -1.4576 H 0 0 0 0 0 0 -5.7926 2.7282 -0.4352 H 0 0 0 0 0 0 -4.5429 5.2664 0.2916 H 0 0 0 0 0 0 -3.6271 2.6790 1.0284 H 0 0 0 0 0 0 -2.1732 1.5426 1.1803 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC03121548 > -46.7452 > 7.31578e-05 > 1 > 8_S_9_7_29 > 8_S_9_7_29 > ZINC03121548-643 $$$$ ZINC03122380 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 3.0355 3.7590 2.0338 C 0 0 0 0 0 0 3.9815 2.6783 1.4604 C 0 0 0 0 0 0 3.9931 1.4701 2.4255 C 0 0 0 0 0 0 5.4169 3.2457 1.3532 C 0 0 0 0 0 0 5.9079 3.6636 2.6208 O 0 0 0 0 0 0 7.1027 4.2405 2.6898 C 0 0 0 0 0 0 7.8514 4.4632 1.7471 O 0 0 0 0 0 0 7.3625 4.5477 3.9939 N 0 0 0 0 0 0 3.5391 2.2387 0.0281 C 0 0 1 0 0 0 4.3505 1.6156 -0.3524 H 0 0 0 0 0 0 2.2960 1.3516 -0.0260 C 0 0 0 0 0 0 1.0029 1.9196 -0.0257 C 0 0 0 0 0 0 -0.1377 1.0942 -0.0696 C 0 0 0 0 0 0 0.0077 -0.3055 -0.1177 C 0 0 0 0 0 0 1.2938 -0.8786 -0.1253 C 0 0 0 0 0 0 2.4337 -0.0524 -0.0813 C 0 0 0 0 0 0 3.4010 3.3857 -0.8113 O 0 0 0 0 0 0 3.9234 3.3921 -2.0400 C 0 0 0 0 0 0 4.5481 2.4807 -2.5673 O 0 0 0 0 0 0 3.6558 4.5989 -2.6194 N 0 0 0 0 0 0 2.0134 3.3931 2.1227 H 0 0 0 0 0 0 3.3475 4.0730 3.0300 H 0 0 0 0 0 0 3.0164 4.6517 1.4084 H 0 0 0 0 0 0 4.6363 0.6729 2.0517 H 0 0 0 0 0 0 4.3605 1.7472 3.4138 H 0 0 0 0 0 0 2.9960 1.0527 2.5686 H 0 0 0 0 0 0 6.0900 2.4930 0.9394 H 0 0 0 0 0 0 5.4333 4.0945 0.6674 H 0 0 0 0 0 0 6.6672 4.3117 4.6808 H 0 0 0 0 0 0 8.2439 4.9913 4.1930 H 0 0 0 0 0 0 0.8858 2.9930 0.0042 H 0 0 0 0 0 0 -1.1239 1.5353 -0.0700 H 0 0 0 0 0 0 -0.8668 -0.9392 -0.1541 H 0 0 0 0 0 0 1.4066 -1.9523 -0.1686 H 0 0 0 0 0 0 3.4175 -0.4989 -0.0924 H 0 0 0 0 0 0 3.1362 5.2755 -2.0874 H 0 0 0 0 0 0 4.0014 4.7435 -3.5540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03122380 > 9_R_17_2_11_10 > -68.6903 > 5.59687e-05 > 1 > 9_R_17_2_11_10 > 9_R_17_2_11_10 > ZINC03122380-644 $$$$ ZINC03138379 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.8026 0.1954 0.2202 C 0 0 0 0 0 0 2.1089 0.2316 -1.0005 C 0 0 0 0 0 0 0.8371 0.8275 -1.0614 C 0 0 0 0 0 0 0.2434 1.3882 0.0891 C 0 0 0 0 0 0 0.9325 1.3401 1.3402 C 0 0 0 0 0 0 2.2174 0.7490 1.3742 C 0 0 0 0 0 0 0.4141 1.9267 2.6309 C 0 0 0 0 0 0 1.1747 2.4337 3.4491 O 0 0 0 0 0 0 -0.8770 1.8021 2.9004 N 0 0 0 0 0 0 -1.3542 2.1317 -0.1339 S 0 0 0 0 0 0 -1.0139 3.8686 0.0420 C 0 0 0 0 0 0 0.1868 4.3836 -0.4932 C 0 0 0 0 0 0 0.4884 5.7543 -0.3973 C 0 0 0 0 0 0 -0.4095 6.6438 0.2304 C 0 0 0 0 0 0 -1.6161 6.1291 0.7559 C 0 0 0 0 0 0 -1.9371 4.7539 0.6677 C 0 0 0 0 0 0 -3.2310 4.2866 1.2766 C 0 0 0 0 0 0 -3.3016 3.3364 2.0476 O 0 0 0 0 0 0 -4.3121 4.9794 0.9371 N 0 0 0 0 0 0 -0.0967 8.0848 0.3325 N 0 3 0 0 0 0 0.9784 8.4776 -0.1081 O 0 0 0 0 0 0 -0.9355 8.8219 0.8413 O 0 5 0 0 0 0 3.7836 -0.2549 0.2748 H 0 0 0 0 0 0 2.5522 -0.1934 -1.8894 H 0 0 0 0 0 0 0.3098 0.8575 -2.0038 H 0 0 0 0 0 0 2.7646 0.7198 2.3066 H 0 0 0 0 0 0 -1.5109 1.4954 2.1751 H 0 0 0 0 0 0 -1.2361 2.2029 3.7498 H 0 0 0 0 0 0 0.8914 3.7312 -0.9876 H 0 0 0 0 0 0 1.4171 6.1225 -0.8095 H 0 0 0 0 0 0 -2.2996 6.8018 1.2544 H 0 0 0 0 0 0 -4.2463 5.7378 0.2792 H 0 0 0 0 0 0 -5.1953 4.6878 1.3238 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03138379 > -15.8214 > 0.000114983 > 1 > ZINC03138379-645 $$$$ ZINC03155575 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.2355 1.6021 -0.0058 C 0 0 0 0 0 0 0.0080 0.8779 0.0062 C 0 0 0 0 0 0 -1.0978 1.6897 -0.0139 C 0 0 0 0 0 0 -0.6393 3.3763 -0.0392 S 0 0 0 0 0 0 1.0504 2.9590 -0.0330 C 0 0 0 0 0 0 -2.5399 1.2713 -0.0082 C 0 0 1 0 0 0 -2.5940 0.1824 -0.0465 H 0 0 0 0 0 0 -3.2704 1.7077 1.2566 C 0 0 0 0 0 0 -2.8563 1.1507 2.5545 C 0 0 0 0 0 0 -1.9683 0.3192 2.7340 O 0 0 0 0 0 0 -3.5761 1.6112 3.6562 N 0 0 0 0 0 0 -3.3067 1.2575 4.5606 H 0 0 0 0 0 0 -4.6290 2.5100 3.6071 C 0 0 0 0 0 0 -5.2161 2.8761 4.6169 O 0 0 0 0 0 0 -4.9954 2.9692 2.3513 N 0 0 0 0 0 0 -5.7678 3.6171 2.3089 H 0 0 0 0 0 0 -4.3299 2.5626 1.2152 C 0 0 0 0 0 0 -4.8196 3.0644 0.0318 O 0 0 0 0 0 0 -4.3181 2.6242 -1.1694 C 0 0 0 0 0 0 -3.2599 1.7854 -1.2430 C 0 0 0 0 0 0 -2.7691 1.3102 -2.4982 C 0 0 0 0 0 0 -2.4180 0.9285 -3.5341 N 0 0 0 0 0 0 -5.0194 3.1377 -2.2454 N 0 0 0 0 0 0 2.1961 1.1069 0.0081 H 0 0 0 0 0 0 -0.0196 -0.2022 0.0349 H 0 0 0 0 0 0 1.7995 3.7379 -0.0456 H 0 0 0 0 0 0 -4.7629 2.9598 -3.2090 H 0 0 0 0 0 0 -5.7759 3.7956 -2.1147 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 27 1 0 0 0 23 28 1 0 0 0 M END > ZINC03155575 > 6_R_3_8_20_7 > -2.92833 > 8.55693e-05 > 1 > 6_R_3_8_20_7 > 6_R_3_8_20_7 > ZINC03155575-646 $$$$ ZINC03192182 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -0.3394 2.8970 2.4553 C 0 0 0 0 0 0 -1.1666 3.2342 3.5466 C 0 0 0 0 0 0 -2.4602 2.6828 3.6480 C 0 0 0 0 0 0 -2.9309 1.7937 2.6605 C 0 0 0 0 0 0 -2.1066 1.4540 1.5681 C 0 0 0 0 0 0 -0.8135 2.0046 1.4733 C 0 0 0 0 0 0 0.2141 1.5897 0.0660 S 0 0 0 0 0 0 0.4418 0.1398 0.0597 O 0 0 0 0 0 0 1.3345 2.5392 0.0066 O 0 0 0 0 0 0 -0.8071 1.9332 -1.2567 N 0 0 1 0 0 0 -1.0336 3.3284 -1.6244 C 0 0 0 0 0 0 -1.5887 3.4665 -3.0378 C 0 0 0 0 0 0 -1.4453 2.5432 -3.8401 O 0 0 0 0 0 0 -2.2196 4.6060 -3.3487 N 0 0 0 0 0 0 -2.7646 4.7847 -4.6191 N 0 0 0 0 0 0 -3.5749 3.1448 5.1171 Br 0 0 0 0 0 0 0.6538 3.3137 2.3677 H 0 0 0 0 0 0 -0.8118 3.9144 4.3073 H 0 0 0 0 0 0 -3.9227 1.3736 2.7440 H 0 0 0 0 0 0 -2.4515 0.7736 0.8026 H 0 0 0 0 0 0 -0.5063 1.4099 -2.0819 H 0 0 0 0 0 0 -1.7080 3.7860 -0.9006 H 0 0 0 0 0 0 -0.0902 3.8747 -1.5877 H 0 0 0 0 0 0 -2.3326 5.3446 -2.6692 H 0 0 0 0 0 0 -2.0564 5.1854 -5.2321 H 0 0 0 0 0 0 -2.9863 3.8608 -4.9936 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC03192182 > -27.9722 > 0.000128198 > 1 > 10_R_7_11_21 > 10_R_7_11_21 > ZINC03192182-647 $$$$ ZINC03200278 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0113 -2.8456 0.0220 C 0 0 0 0 0 0 0.9372 -2.1265 -0.7287 C 0 0 0 0 0 0 0.9473 -0.7190 -0.6918 C 0 0 0 0 0 0 0.0024 -0.0163 0.0913 C 0 0 0 0 0 0 -0.9394 -0.7487 0.8539 C 0 0 0 0 0 0 -0.9459 -2.1567 0.8172 C 0 0 0 0 0 0 0.0062 1.4096 0.1117 N 0 0 0 0 0 0 -1.1754 2.1658 0.0335 C 0 0 0 0 0 0 -0.8786 3.5147 0.1609 C 0 0 0 0 0 0 -1.8865 4.4936 0.0968 C 0 0 0 0 0 0 -3.2251 4.0356 -0.1169 C 0 0 0 0 0 0 -3.4756 2.6304 -0.2632 C 0 0 0 0 0 0 -4.6990 2.1030 -0.4842 N 0 0 0 0 0 0 -4.3349 4.9833 -0.1963 C 0 0 0 0 0 0 -5.2208 5.7214 -0.2612 N 0 0 0 0 0 0 -1.5421 5.7935 0.2323 N 0 0 0 0 0 0 0.6106 3.7003 0.3370 C 0 0 0 0 0 0 1.0634 2.2337 0.2753 C 0 0 0 0 0 0 2.2420 1.9053 0.3608 O 0 0 0 0 0 0 -0.0088 -3.9269 -0.0002 H 0 0 0 0 0 0 1.6657 -2.6558 -1.3272 H 0 0 0 0 0 0 1.6911 -0.1863 -1.2687 H 0 0 0 0 0 0 -1.6422 -0.2453 1.5009 H 0 0 0 0 0 0 -1.6552 -2.7151 1.4121 H 0 0 0 0 0 0 -5.5267 2.6842 -0.5664 H 0 0 0 0 0 0 -4.8673 1.1142 -0.6094 H 0 0 0 0 0 0 -0.5852 6.0875 0.3858 H 0 0 0 0 0 0 -2.2151 6.5518 0.1975 H 0 0 0 0 0 0 0.8569 4.1471 1.3004 H 0 0 0 0 0 0 1.0500 4.2816 -0.4739 H 0 0 0 0 0 0 -2.4429 1.7523 -0.1846 N 0 3 0 0 0 0 -2.5834 0.7448 -0.3032 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 2 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 3 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03200278 > 92.5892 > 5.68063e-05 > 1 > ZINC03200278-648 $$$$ ZINC03201825 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.3082 -2.0587 -1.2207 C 0 0 0 0 0 0 -0.4233 -0.6540 -1.2016 C 0 0 0 0 0 0 -0.1336 0.0531 -0.0216 C 0 0 0 0 0 0 0.2448 -0.6415 1.1399 C 0 0 0 0 0 0 0.3713 -2.0423 1.1197 C 0 0 0 0 0 0 0.0964 -2.7651 -0.0626 C 0 0 0 0 0 0 0.2286 -4.2370 -0.0664 C 0 0 0 0 0 0 0.0123 -4.9782 -1.0789 N 0 0 0 0 0 0 0.1361 -6.3660 -1.0142 C 0 0 0 0 0 0 -0.1981 -7.1584 0.0327 C 0 0 0 0 0 0 -0.0225 -8.6036 -0.1004 C 0 0 0 0 0 0 -0.3965 -9.6103 1.1660 S 0 0 0 0 0 0 0.4557 -9.0265 -1.3017 N 0 0 0 0 0 0 0.5829 -10.0182 -1.4218 H 0 0 0 0 0 0 0.7775 -8.2547 -2.3605 C 0 0 0 0 0 0 1.1994 -8.7319 -3.4062 O 0 0 0 0 0 0 0.6089 -6.9290 -2.1981 N 0 0 0 0 0 0 0.8272 -6.3167 -2.9695 H 0 0 0 0 0 0 0.4572 0.0595 2.2886 O 0 0 0 0 0 0 -0.1873 1.4142 0.0075 O 0 0 0 0 0 0 -0.5274 -2.5937 -2.1343 H 0 0 0 0 0 0 -0.7198 -0.1216 -2.0936 H 0 0 0 0 0 0 0.6684 -2.5574 2.0217 H 0 0 0 0 0 0 0.5426 -4.6792 0.8839 H 0 0 0 0 0 0 -0.5982 -6.7487 0.9497 H 0 0 0 0 0 0 -0.1038 0.8216 2.3178 H 0 0 0 0 0 0 0.5230 1.7689 0.5224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC03201825 > -27.8802 > 8.55116e-05 > 1 > ZINC03201825-649 $$$$ ZINC03220528 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -6.6036 -6.0431 0.1943 C 0 0 0 0 0 0 -6.4822 -5.4791 1.4793 C 0 0 0 0 0 0 -5.4649 -4.5425 1.7491 C 0 0 0 0 0 0 -4.5605 -4.1621 0.7366 C 0 0 0 0 0 0 -4.6867 -4.7328 -0.5561 C 0 0 0 0 0 0 -5.7058 -5.6704 -0.8250 C 0 0 0 0 0 0 -3.7102 -4.3100 -1.6163 C 0 0 0 0 0 0 -3.7471 -4.7539 -2.7617 O 0 0 0 0 0 0 -2.7948 -3.4137 -1.2249 N 0 0 0 0 0 0 -2.1239 -3.1080 -1.9113 H 0 0 0 0 0 0 -2.7397 -2.8996 0.0734 C 0 0 0 0 0 0 -3.5539 -3.2256 1.0308 N 0 0 0 0 0 0 -1.6172 -1.8957 0.2895 C 0 0 0 0 0 0 -0.5402 -1.5225 -1.1377 S 0 0 0 0 0 0 0.5810 -0.3289 -0.3929 C 0 0 0 0 0 0 1.6452 0.2225 -1.2972 C 0 0 0 0 0 0 1.7570 -0.1109 -2.4764 O 0 0 0 0 0 0 2.4797 1.1172 -0.7256 N 0 0 0 0 0 0 3.2035 1.5050 -1.3050 H 0 0 0 0 0 0 2.4276 1.5368 0.5557 C 0 0 0 0 0 0 3.2146 2.3522 1.0161 O 0 0 0 0 0 0 1.4354 0.9852 1.2947 N 0 0 0 0 0 0 1.3481 1.2628 2.2633 H 0 0 0 0 0 0 0.5115 0.0597 0.8421 N 0 0 0 0 0 0 -7.3847 -6.7612 -0.0104 H 0 0 0 0 0 0 -7.1710 -5.7651 2.2608 H 0 0 0 0 0 0 -5.3805 -4.1159 2.7383 H 0 0 0 0 0 0 -5.7971 -6.1020 -1.8121 H 0 0 0 0 0 0 -0.9926 -2.2622 1.1051 H 0 0 0 0 0 0 -2.0642 -0.9631 0.6361 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > ZINC03220528 > -24.3531 > 0.000182779 > 1 > ZINC03220528-650 $$$$ ZINC03220528 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -6.7671 -5.5669 0.1107 C 0 0 0 0 0 0 -6.9318 -4.3796 0.8474 C 0 0 0 0 0 0 -5.8316 -3.5261 1.0549 C 0 0 0 0 0 0 -4.5616 -3.8361 0.5346 C 0 0 0 0 0 0 -4.4067 -5.0305 -0.2093 C 0 0 0 0 0 0 -5.5049 -5.8971 -0.4193 C 0 0 0 0 0 0 -3.1139 -5.2849 -0.7047 C 0 0 0 0 0 0 -2.8484 -6.3989 -1.4429 O 0 0 0 0 0 0 -2.0976 -4.4454 -0.4783 N 0 0 0 0 0 0 -3.6353 -6.8438 -1.7007 H 0 0 0 0 0 0 -2.3549 -3.3529 0.2296 C 0 0 0 0 0 0 -3.5276 -3.0098 0.7491 N 0 0 0 0 0 0 -1.2031 -2.3952 0.4482 C 0 0 0 0 0 0 -1.2325 -1.1047 -0.8303 S 0 0 0 0 0 0 0.1965 -0.1420 -0.3280 C 0 0 0 0 0 0 0.5075 1.0575 -1.1757 C 0 0 0 0 0 0 -0.1627 1.3794 -2.1563 O 0 0 0 0 0 0 1.5853 1.7729 -0.7874 N 0 0 0 0 0 0 1.8188 2.5817 -1.3358 H 0 0 0 0 0 0 2.3754 1.4975 0.2707 C 0 0 0 0 0 0 3.3404 2.1868 0.5718 O 0 0 0 0 0 0 2.0180 0.3981 0.9761 N 0 0 0 0 0 0 2.5745 0.1416 1.7804 H 0 0 0 0 0 0 0.9424 -0.4255 0.6946 N 0 0 0 0 0 0 -7.6125 -6.2248 -0.0454 H 0 0 0 0 0 0 -7.8995 -4.1237 1.2548 H 0 0 0 0 0 0 -5.9473 -2.6139 1.6193 H 0 0 0 0 0 0 -5.3996 -6.8159 -0.9747 H 0 0 0 0 0 0 -0.2574 -2.9371 0.4097 H 0 0 0 0 0 0 -1.2851 -1.9437 1.4374 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > ZINC03220528 > -104.537 > 0.000174384 > 1 > ZINC03220528-651 $$$$ ZINC03220926 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.9428 8.6027 0.0388 C 0 0 0 0 0 0 2.1060 7.2000 0.0296 C 0 0 0 0 0 0 0.9847 6.3418 0.0300 C 0 0 0 0 0 0 -0.3130 6.9099 0.0398 C 0 0 0 0 0 0 -0.4545 8.2976 0.0487 C 0 0 0 0 0 0 0.6510 9.1653 0.0485 C 0 0 0 0 0 0 -1.8965 8.7089 0.0582 C 0 0 0 0 0 0 -2.6413 7.3602 0.0538 C 0 0 0 0 0 0 -1.6083 6.3106 0.0426 N 0 0 0 0 0 0 -1.9819 5.0049 0.0367 C 0 0 0 0 0 0 -3.1747 4.6904 0.0406 O 0 0 0 0 0 0 -0.9355 3.8884 0.0252 C 0 0 0 0 0 0 -1.6041 2.1914 0.0187 S 0 0 0 0 0 0 -0.0848 1.3119 0.0062 C 0 0 0 0 0 0 -0.0591 -0.0256 -0.0017 N 0 0 0 0 0 0 -0.8484 -0.6468 -0.0014 H 0 0 0 0 0 0 1.2474 -0.2934 -0.0097 C 0 0 0 0 0 0 2.0210 0.7872 -0.0073 N 0 0 0 0 0 0 1.1389 1.8538 0.0032 N 0 0 0 0 0 0 1.7052 -1.5922 -0.0194 N 0 0 0 0 0 0 2.8109 9.2461 0.0383 H 0 0 0 0 0 0 3.1007 6.7778 0.0222 H 0 0 0 0 0 0 1.1815 5.2838 0.0227 H 0 0 0 0 0 0 0.5161 10.2373 0.0555 H 0 0 0 0 0 0 -2.1211 9.2945 0.9504 H 0 0 0 0 0 0 -2.1298 9.3051 -0.8246 H 0 0 0 0 0 0 -3.2813 7.2718 -0.8257 H 0 0 0 0 0 0 -3.2728 7.2613 0.9383 H 0 0 0 0 0 0 -0.3114 3.9927 0.9123 H 0 0 0 0 0 0 -0.3202 4.0029 -0.8669 H 0 0 0 0 0 0 1.1076 -2.4029 -0.0211 H 0 0 0 0 0 0 2.7021 -1.7557 -0.0253 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03220926 > -8.76685 > 0.000133685 > 1 > ZINC03220926-652 $$$$ ZINC03221764 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.7617 0.3722 -1.4014 C 0 0 0 0 0 0 2.4723 0.5620 -0.6075 C 0 0 0 0 0 0 2.1321 -0.3492 0.4280 C 0 0 0 0 0 0 0.9300 -0.1625 1.1523 C 0 0 0 0 0 0 0.0822 0.9211 0.8636 C 0 0 0 0 0 0 0.4188 1.8210 -0.1614 C 0 0 0 0 0 0 1.6031 1.6445 -0.9000 C 0 0 0 0 0 0 1.9476 2.7698 -2.1667 Cl 0 0 0 0 0 0 2.9940 -1.4569 0.6665 N 0 0 0 0 0 0 3.1571 -2.2007 1.7742 C 0 0 0 0 0 0 2.5347 -2.0369 2.8202 O 0 0 0 0 0 0 4.1996 -3.3158 1.6951 C 0 0 0 0 0 0 5.3821 -3.1556 0.3097 S 0 0 0 0 0 0 6.3659 -4.5775 0.6315 C 0 0 0 0 0 0 7.4798 -4.8236 -0.0688 N 0 0 0 0 0 0 7.8722 -4.2699 -0.8086 H 0 0 0 0 0 0 7.9158 -5.9650 0.4667 C 0 0 0 0 0 0 7.1454 -6.4327 1.4422 N 0 0 0 0 0 0 6.1163 -5.5138 1.5525 N 0 0 0 0 0 0 9.0684 -6.5666 0.0128 N 0 0 0 0 0 0 3.6149 -0.3760 -2.1803 H 0 0 0 0 0 0 4.0985 1.2921 -1.8769 H 0 0 0 0 0 0 4.5801 0.0497 -0.7577 H 0 0 0 0 0 0 0.6310 -0.8482 1.9316 H 0 0 0 0 0 0 -0.8309 1.0551 1.4249 H 0 0 0 0 0 0 -0.2367 2.6490 -0.3886 H 0 0 0 0 0 0 3.6464 -1.6809 -0.0699 H 0 0 0 0 0 0 4.7524 -3.3369 2.6353 H 0 0 0 0 0 0 3.6728 -4.2673 1.6145 H 0 0 0 0 0 0 9.6489 -6.2011 -0.7245 H 0 0 0 0 0 0 9.3668 -7.4290 0.4470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03221764 > -43.1599 > 8.56022e-05 > 1 > ZINC03221764-653 $$$$ ZINC03221765 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.3028 -5.7540 0.9107 C 0 0 0 0 0 0 -2.5356 -6.4157 0.2934 C 0 0 0 0 0 0 -3.2840 -5.7260 -0.6993 C 0 0 0 0 0 0 -4.4010 -6.3546 -1.2980 C 0 0 0 0 0 0 -4.7663 -7.6601 -0.9339 C 0 0 0 0 0 0 -4.0344 -8.3400 0.0528 C 0 0 0 0 0 0 -2.9309 -7.7285 0.6864 C 0 0 0 0 0 0 -2.2342 -8.4841 1.7458 N 0 3 0 0 0 0 -2.0350 -9.6790 1.5536 O 0 0 0 0 0 0 -1.9217 -7.8953 2.7760 O 0 5 0 0 0 0 -2.9207 -4.3897 -1.0266 N 0 0 0 0 0 0 -3.1028 -3.7065 -2.1700 C 0 0 0 0 0 0 -3.6603 -4.1587 -3.1666 O 0 0 0 0 0 0 -2.5633 -2.2768 -2.2009 C 0 0 0 0 0 0 -1.3463 -1.8949 -0.8909 S 0 0 0 0 0 0 -1.0039 -0.2243 -1.3217 C 0 0 0 0 0 0 -0.0524 0.4742 -0.6905 N 0 0 0 0 0 0 0.5473 0.1603 0.0510 H 0 0 0 0 0 0 -0.1119 1.6619 -1.2949 C 0 0 0 0 0 0 -1.0335 1.7369 -2.2485 N 0 0 0 0 0 0 -1.6266 0.4865 -2.2672 N 0 0 0 0 0 0 0.7290 2.6883 -0.9264 N 0 0 0 0 0 0 -1.5744 -5.2311 1.8282 H 0 0 0 0 0 0 -0.5346 -6.4889 1.1511 H 0 0 0 0 0 0 -0.8246 -5.0441 0.2366 H 0 0 0 0 0 0 -4.9987 -5.8464 -2.0410 H 0 0 0 0 0 0 -5.6162 -8.1333 -1.4043 H 0 0 0 0 0 0 -4.3281 -9.3397 0.3406 H 0 0 0 0 0 0 -2.3685 -3.8940 -0.3426 H 0 0 0 0 0 0 -3.4094 -1.5935 -2.1208 H 0 0 0 0 0 0 -2.1051 -2.1030 -3.1755 H 0 0 0 0 0 0 1.4278 2.6203 -0.2044 H 0 0 0 0 0 0 0.6541 3.5722 -1.4106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03221765 > -30.8077 > 0.000120349 > 1 > ZINC03221765-654 $$$$ ZINC03222010 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.4022 6.6214 -0.1889 C 0 0 0 0 0 0 -1.8044 6.2073 -0.0389 N 0 0 0 0 0 0 -2.7925 7.2445 -0.0516 C 0 0 0 0 0 0 -2.7003 8.2942 -0.9966 C 0 0 0 0 0 0 -3.6493 9.3349 -1.0069 C 0 0 0 0 0 0 -4.6992 9.3418 -0.0699 C 0 0 0 0 0 0 -4.7990 8.3066 0.8780 C 0 0 0 0 0 0 -3.8505 7.2658 0.8896 C 0 0 0 0 0 0 -2.1392 4.8870 0.0038 C 0 0 0 0 0 0 -3.3060 4.4935 0.0564 O 0 0 0 0 0 0 -1.0155 3.8380 -0.0134 C 0 0 0 0 0 0 -1.5755 2.1031 -0.0844 S 0 0 0 0 0 0 -0.0073 1.3148 -0.0721 C 0 0 0 0 0 0 0.0971 -0.0187 -0.0964 N 0 0 0 0 0 0 -0.6543 -0.6849 -0.1221 H 0 0 0 0 0 0 1.4169 -0.2096 -0.0775 C 0 0 0 0 0 0 2.1254 0.9143 -0.0437 N 0 0 0 0 0 0 1.1821 1.9273 -0.0401 N 0 0 0 0 0 0 1.9503 -1.4792 -0.0930 N 0 0 0 0 0 0 -0.0389 6.4015 -1.1935 H 0 0 0 0 0 0 -0.2787 7.6915 -0.0186 H 0 0 0 0 0 0 0.2493 6.1309 0.5348 H 0 0 0 0 0 0 -1.9076 8.3042 -1.7304 H 0 0 0 0 0 0 -3.5733 10.1275 -1.7370 H 0 0 0 0 0 0 -5.4288 10.1386 -0.0793 H 0 0 0 0 0 0 -5.6051 8.3075 1.5973 H 0 0 0 0 0 0 -3.9443 6.4805 1.6264 H 0 0 0 0 0 0 -0.4121 3.9603 0.8861 H 0 0 0 0 0 0 -0.3736 4.0164 -0.8760 H 0 0 0 0 0 0 1.4013 -2.3233 -0.1179 H 0 0 0 0 0 0 2.9549 -1.5844 -0.0772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03222010 > -13.3425 > 8.298e-05 > 1 > ZINC03222010-655 $$$$ ZINC03222046 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.7475 7.4584 1.1909 C 0 0 0 0 0 0 -3.3695 8.6815 1.5091 C 0 0 0 0 0 0 -4.3309 9.2302 0.6417 C 0 0 0 0 0 0 -4.6728 8.5539 -0.5429 C 0 0 0 0 0 0 -4.0526 7.3306 -0.8644 C 0 0 0 0 0 0 -3.0757 6.7761 -0.0009 C 0 0 0 0 0 0 -2.4152 5.5414 -0.2436 N 0 0 0 0 0 0 -2.3063 4.8265 -1.3775 C 0 0 0 0 0 0 -2.7906 5.1559 -2.4567 O 0 0 0 0 0 0 -1.5138 3.5218 -1.2892 C 0 0 0 0 0 0 -0.5710 3.2988 0.2615 S 0 0 0 0 0 0 0.1647 1.7408 -0.0927 C 0 0 0 0 0 0 1.0476 1.1841 0.7453 N 0 0 0 0 0 0 1.3823 1.5551 1.6161 H 0 0 0 0 0 0 1.3548 0.0412 0.1298 C 0 0 0 0 0 0 0.7206 -0.1385 -1.0232 N 0 0 0 0 0 0 -0.0698 0.9879 -1.1722 N 0 0 0 0 0 0 2.2558 -0.8419 0.6819 N 0 0 0 0 0 0 -4.9282 10.4046 0.9496 F 0 0 0 0 0 0 -2.0114 7.0545 1.8703 H 0 0 0 0 0 0 -3.1127 9.2034 2.4187 H 0 0 0 0 0 0 -5.4148 8.9748 -1.2049 H 0 0 0 0 0 0 -4.3499 6.8357 -1.7766 H 0 0 0 0 0 0 -1.8986 5.1472 0.5292 H 0 0 0 0 0 0 -0.8252 3.4825 -2.1343 H 0 0 0 0 0 0 -2.2121 2.6929 -1.4098 H 0 0 0 0 0 0 2.7345 -0.6949 1.5556 H 0 0 0 0 0 0 2.4632 -1.6959 0.1830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03222046 > -46.8199 > 0.000138043 > 1 > ZINC03222046-656 $$$$ ZINC03223620 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.4935 -3.4625 -4.2489 C 0 0 0 0 0 0 -6.0966 -3.3582 -2.9589 C 0 0 0 0 0 0 -6.4082 -2.0681 -2.6194 C 0 0 0 0 0 0 -5.9744 -0.9471 -3.8836 S 0 0 0 0 0 0 -5.3573 -2.2478 -4.8719 C 0 0 0 0 0 0 -7.1638 -1.5326 -1.0967 S 0 0 0 0 0 0 -8.0396 -2.6197 -0.6371 O 0 0 0 0 0 0 -7.6567 -0.1592 -1.2722 O 0 0 0 0 0 0 -5.9077 -1.4580 0.0797 N 0 0 0 0 0 0 -4.7037 -0.8629 0.0137 C 0 0 0 0 0 0 -4.4600 0.2393 -0.8338 C 0 0 0 0 0 0 -3.1843 0.8339 -0.8797 C 0 0 0 0 0 0 -2.1299 0.3365 -0.0844 C 0 0 0 0 0 0 -2.3832 -0.7493 0.7859 C 0 0 0 0 0 0 -3.6600 -1.3436 0.8318 C 0 0 0 0 0 0 -0.7808 0.9960 -0.1392 C 0 0 0 0 0 0 -0.6640 2.1952 -0.3881 O 0 0 0 0 0 0 0.2719 0.1845 0.0299 N 0 0 0 0 0 0 1.5732 0.6806 -0.0406 N 0 0 0 0 0 0 -5.1886 -4.4112 -4.6680 H 0 0 0 0 0 0 -6.2869 -4.2129 -2.3263 H 0 0 0 0 0 0 -4.9413 -2.0331 -5.8466 H 0 0 0 0 0 0 -6.0520 -2.1116 0.8299 H 0 0 0 0 0 0 -5.2463 0.6539 -1.4477 H 0 0 0 0 0 0 -3.0155 1.6824 -1.5287 H 0 0 0 0 0 0 -1.6081 -1.1284 1.4358 H 0 0 0 0 0 0 -3.8279 -2.1733 1.5033 H 0 0 0 0 0 0 0.1332 -0.8059 0.1634 H 0 0 0 0 0 0 1.5718 1.4576 -0.7028 H 0 0 0 0 0 0 1.8256 1.0726 0.8651 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03223620 > -1.61363 > 0.000117372 > 1 > ZINC03223620-657 $$$$ ZINC03225213 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.7118 8.3727 -1.7304 C 0 0 0 0 0 0 -3.0252 7.2130 -1.3198 C 0 0 0 0 0 0 -3.1707 6.7204 -0.0050 C 0 0 0 0 0 0 -4.0319 7.3986 0.8919 C 0 0 0 0 0 0 -4.7182 8.5581 0.4803 C 0 0 0 0 0 0 -4.5590 9.0496 -0.8305 C 0 0 0 0 0 0 -5.2681 10.2469 -1.2544 C 0 0 0 0 0 0 -5.8316 11.1987 -1.5927 N 0 0 0 0 0 0 -2.4559 5.5380 0.3277 N 0 0 0 0 0 0 -2.1679 5.0120 1.5315 C 0 0 0 0 0 0 -2.4968 5.5100 2.6046 O 0 0 0 0 0 0 -1.3692 3.7082 1.5340 C 0 0 0 0 0 0 -0.6465 3.2469 -0.0810 S 0 0 0 0 0 0 0.1629 1.7616 0.4012 C 0 0 0 0 0 0 0.9356 1.0829 -0.4555 N 0 0 0 0 0 0 1.1416 1.3158 -1.4102 H 0 0 0 0 0 0 1.3471 0.0478 0.2784 C 0 0 0 0 0 0 0.8787 0.0470 1.5212 N 0 0 0 0 0 0 0.0925 1.1830 1.6043 N 0 0 0 0 0 0 2.1832 -0.9096 -0.2514 N 0 0 0 0 0 0 -3.5866 8.7420 -2.7386 H 0 0 0 0 0 0 -2.3800 6.7096 -2.0251 H 0 0 0 0 0 0 -4.1889 7.0464 1.9006 H 0 0 0 0 0 0 -5.3695 9.0671 1.1769 H 0 0 0 0 0 0 -2.0474 5.0265 -0.4410 H 0 0 0 0 0 0 -2.0272 2.9090 1.8770 H 0 0 0 0 0 0 -0.5692 3.7987 2.2701 H 0 0 0 0 0 0 2.5363 -0.8983 -1.1945 H 0 0 0 0 0 0 2.4742 -1.6771 0.3382 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03225213 > -39.1397 > 0.000195164 > 1 > ZINC03225213-658 $$$$ ZINC03225465 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.2869 9.2537 0.6608 C 0 0 0 0 0 0 -4.6721 8.5608 -0.5020 C 0 0 0 0 0 0 -4.0687 7.3301 -0.8264 C 0 0 0 0 0 0 -3.0659 6.7827 0.0108 C 0 0 0 0 0 0 -2.6937 7.4813 1.1798 C 0 0 0 0 0 0 -3.2979 8.7119 1.5026 C 0 0 0 0 0 0 -2.4184 5.5412 -0.2350 N 0 0 0 0 0 0 -2.3699 4.7933 -1.3516 C 0 0 0 0 0 0 -2.9114 5.0883 -2.4136 O 0 0 0 0 0 0 -1.5722 3.4915 -1.2665 C 0 0 0 0 0 0 -0.5595 3.3061 0.2447 S 0 0 0 0 0 0 0.1613 1.7402 -0.1042 C 0 0 0 0 0 0 1.0782 1.2027 0.7094 N 0 0 0 0 0 0 1.4476 1.5940 1.5570 H 0 0 0 0 0 0 1.3607 0.0459 0.1084 C 0 0 0 0 0 0 0.6800 -0.1603 -1.0132 N 0 0 0 0 0 0 -0.1166 0.9626 -1.1557 N 0 0 0 0 0 0 2.2842 -0.8244 0.6434 N 0 0 0 0 0 0 -4.7514 10.1978 0.9068 H 0 0 0 0 0 0 -5.4340 8.9708 -1.1488 H 0 0 0 0 0 0 -4.3987 6.8234 -1.7207 H 0 0 0 0 0 0 -1.9363 7.0825 1.8386 H 0 0 0 0 0 0 -3.0025 9.2409 2.3970 H 0 0 0 0 0 0 -1.8645 5.1685 0.5219 H 0 0 0 0 0 0 -0.9228 3.4316 -2.1408 H 0 0 0 0 0 0 -2.2742 2.6597 -1.3349 H 0 0 0 0 0 0 2.7979 -0.6572 1.4933 H 0 0 0 0 0 0 2.4715 -1.6898 0.1564 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03225465 > -41.9889 > 0.000150083 > 1 > ZINC03225465-659 $$$$ ZINC03228994 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.2803 2.1804 2.1053 C 0 0 0 0 0 0 -3.6239 1.9284 1.7734 C 0 0 0 0 0 0 -4.2093 2.5458 0.6487 C 0 0 0 0 0 0 -3.4358 3.4419 -0.1285 C 0 0 0 0 0 0 -2.0843 3.7045 0.1962 C 0 0 0 0 0 0 -1.5140 3.0613 1.3191 C 0 0 0 0 0 0 -1.2823 4.6395 -0.6189 N 0 3 0 0 0 0 -1.8323 5.2270 -1.5443 O 0 0 0 0 0 0 -0.1000 4.7914 -0.3266 O 0 5 0 0 0 0 -5.5748 2.2552 0.3835 N 0 0 0 0 0 0 -6.2625 2.3596 -0.7671 C 0 0 0 0 0 0 -5.7780 2.7412 -1.8287 O 0 0 0 0 0 0 -7.7376 1.9608 -0.7229 C 0 0 0 0 0 0 -8.2357 1.0373 0.7743 S 0 0 0 0 0 0 -9.9311 0.7827 0.3811 C 0 0 0 0 0 0 -10.7195 0.0335 1.1615 N 0 0 0 0 0 0 -10.4660 -0.4471 2.0057 H 0 0 0 0 0 0 -11.8950 0.0937 0.5337 C 0 0 0 0 0 0 -11.8790 0.8277 -0.5731 N 0 0 0 0 0 0 -10.5770 1.2860 -0.6756 N 0 0 0 0 0 0 -12.9985 -0.5642 1.0295 N 0 0 0 0 0 0 -1.8354 1.6978 2.9637 H 0 0 0 0 0 0 -4.1974 1.2482 2.3869 H 0 0 0 0 0 0 -3.8670 3.9465 -0.9807 H 0 0 0 0 0 0 -0.4827 3.2486 1.5831 H 0 0 0 0 0 0 -6.1071 1.8437 1.1366 H 0 0 0 0 0 0 -8.3365 2.8687 -0.8044 H 0 0 0 0 0 0 -7.9558 1.3563 -1.6043 H 0 0 0 0 0 0 -12.9998 -1.1220 1.8679 H 0 0 0 0 0 0 -13.8701 -0.4955 0.5227 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03228994 > -38.0769 > 0.000273116 > 1 > ZINC03228994-660 $$$$ ZINC03232157 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -8.7290 2.4965 -0.0216 C 0 0 0 0 0 0 -8.5216 1.1834 0.4379 C 0 0 0 0 0 0 -7.2196 0.6453 0.4661 C 0 0 0 0 0 0 -6.1026 1.4022 0.0386 C 0 0 0 0 0 0 -6.3335 2.7205 -0.4212 C 0 0 0 0 0 0 -7.6328 3.2655 -0.4527 C 0 0 0 0 0 0 -4.7343 0.8362 0.0806 C 0 0 0 0 0 0 -3.5850 1.6290 0.1935 C 0 0 0 0 0 0 -2.3556 0.9615 0.2164 C 0 0 0 0 0 0 -2.2734 -0.3847 0.1325 N 0 0 0 0 0 0 -3.4224 -1.0270 0.0308 C 0 0 0 0 0 0 -4.6304 -0.5048 0.0035 N 0 0 0 0 0 0 -3.3749 -2.3870 -0.0507 N 0 0 0 0 0 0 -2.2209 -3.2050 -0.3615 C 0 0 0 0 0 0 -2.5841 -4.6822 -0.1994 C 0 0 0 0 0 0 -3.6971 -4.9603 -1.0292 O 0 0 0 0 0 0 -1.0654 1.7197 0.3386 C 0 0 0 0 0 0 -0.9976 2.9432 0.4159 O 0 0 0 0 0 0 -0.0032 0.9299 0.3543 N 0 0 0 0 0 0 -9.7264 2.9116 -0.0456 H 0 0 0 0 0 0 -9.3590 0.5862 0.7686 H 0 0 0 0 0 0 -7.0707 -0.3644 0.8213 H 0 0 0 0 0 0 -5.5065 3.3225 -0.7663 H 0 0 0 0 0 0 -7.7873 4.2733 -0.8104 H 0 0 0 0 0 0 -3.6209 2.7053 0.2755 H 0 0 0 0 0 0 -4.2579 -2.8241 -0.2731 H 0 0 0 0 0 0 -1.9015 -2.9937 -1.3828 H 0 0 0 0 0 0 -1.3947 -2.9399 0.2992 H 0 0 0 0 0 0 -1.7419 -5.3150 -0.4833 H 0 0 0 0 0 0 -2.8297 -4.9104 0.8393 H 0 0 0 0 0 0 -3.9199 -5.8758 -0.9468 H 0 0 0 0 0 0 -0.2684 -0.0478 0.2788 H 0 0 0 0 0 0 0.9321 1.2816 0.4305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03232157 > -174.975 > 0.000109139 > 1 > ZINC03232157-661 $$$$ ZINC03235000 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.3309 8.8030 0.5387 C 0 0 0 0 0 0 -4.6900 8.9890 -0.8090 C 0 0 0 0 0 0 -4.2507 8.0723 -1.7822 C 0 0 0 0 0 0 -3.4533 6.9725 -1.4111 C 0 0 0 0 0 0 -3.0844 6.7783 -0.0595 C 0 0 0 0 0 0 -3.5335 7.7044 0.9147 C 0 0 0 0 0 0 -2.2800 5.6411 0.2300 N 0 0 0 0 0 0 -1.7236 5.2237 1.3790 C 0 0 0 0 0 0 -1.8314 5.8029 2.4561 O 0 0 0 0 0 0 -0.9034 3.9344 1.3125 C 0 0 0 0 0 0 -0.7461 3.2067 -0.3573 S 0 0 0 0 0 0 0.2401 1.8084 0.0460 C 0 0 0 0 0 0 0.6438 0.9509 -0.8990 N 0 0 0 0 0 0 0.4510 0.9929 -1.8835 H 0 0 0 0 0 0 1.3472 0.0573 -0.2020 C 0 0 0 0 0 0 1.4006 0.3094 1.1010 N 0 0 0 0 0 0 0.6663 1.4710 1.2675 N 0 0 0 0 0 0 1.9464 -1.0152 -0.8244 N 0 0 0 0 0 0 -2.9321 5.8631 -2.6320 Cl 0 0 0 0 0 0 -4.6670 9.5033 1.2901 H 0 0 0 0 0 0 -5.3018 9.8324 -1.0955 H 0 0 0 0 0 0 -4.5252 8.2108 -2.8174 H 0 0 0 0 0 0 -3.2844 7.5980 1.9592 H 0 0 0 0 0 0 -2.0734 5.0510 -0.5655 H 0 0 0 0 0 0 -1.3630 3.2049 1.9803 H 0 0 0 0 0 0 0.0917 4.1437 1.7069 H 0 0 0 0 0 0 1.9001 -1.1963 -1.8140 H 0 0 0 0 0 0 2.4712 -1.6700 -0.2615 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03235000 > -47.6952 > 0.000242917 > 1 > ZINC03235000-662 $$$$ ZINC03240894 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8585 8.3365 -1.9553 C 0 0 0 0 0 0 -1.4926 7.4677 -1.0282 O 0 0 0 0 0 0 -2.6344 7.9136 -0.3903 C 0 0 0 0 0 0 -3.2114 9.1902 -0.6072 C 0 0 0 0 0 0 -4.3775 9.5732 0.0814 C 0 0 0 0 0 0 -4.9794 8.6878 0.9926 C 0 0 0 0 0 0 -4.4167 7.4182 1.2168 C 0 0 0 0 0 0 -3.2436 7.0268 0.5272 C 0 0 0 0 0 0 -2.6037 5.7694 0.6865 N 0 0 0 0 0 0 -2.9072 4.7134 1.4588 C 0 0 0 0 0 0 -3.8706 4.6579 2.2185 O 0 0 0 0 0 0 -1.9717 3.5067 1.3677 C 0 0 0 0 0 0 -0.5713 3.6961 0.2075 S 0 0 0 0 0 0 0.1865 2.1266 0.4375 C 0 0 0 0 0 0 1.2956 1.7899 -0.2317 N 0 0 0 0 0 0 1.7977 2.3473 -0.8989 H 0 0 0 0 0 0 1.5431 0.5570 0.2130 C 0 0 0 0 0 0 0.6635 0.1181 1.1060 N 0 0 0 0 0 0 -0.2376 1.1582 1.2563 N 0 0 0 0 0 0 2.6282 -0.1574 -0.2442 N 0 0 0 0 0 0 0.0203 7.8416 -2.3685 H 0 0 0 0 0 0 -1.5193 8.5826 -2.7876 H 0 0 0 0 0 0 -0.5225 9.2563 -1.4746 H 0 0 0 0 0 0 -2.7792 9.8971 -1.2980 H 0 0 0 0 0 0 -4.8111 10.5479 -0.0895 H 0 0 0 0 0 0 -5.8747 8.9795 1.5226 H 0 0 0 0 0 0 -4.9060 6.7657 1.9231 H 0 0 0 0 0 0 -1.7758 5.6541 0.1172 H 0 0 0 0 0 0 -2.5649 2.6398 1.0743 H 0 0 0 0 0 0 -1.5839 3.3029 2.3665 H 0 0 0 0 0 0 3.2895 0.1851 -0.9220 H 0 0 0 0 0 0 2.7811 -1.0885 0.1175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03240894 > -47.6362 > 0.00012258 > 1 > ZINC03240894-663 $$$$ ZINC03247645 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.3753 2.5431 1.7935 C 0 0 0 0 0 0 1.0949 2.1030 1.4048 C 0 0 0 0 0 0 0.6491 2.2753 0.0760 C 0 0 0 0 0 0 1.5029 2.9141 -0.8579 C 0 0 0 0 0 0 2.7823 3.3546 -0.4675 C 0 0 0 0 0 0 3.2197 3.1675 0.8563 C 0 0 0 0 0 0 3.5932 3.9643 -1.3636 F 0 0 0 0 0 0 -0.6619 1.8167 -0.2320 N 0 0 0 0 0 0 -1.2360 1.5822 -1.4252 C 0 0 0 0 0 0 -0.6748 1.7316 -2.5068 O 0 0 0 0 0 0 -2.6832 1.0893 -1.4029 C 0 0 0 0 0 0 -3.2970 0.5833 0.2435 S 0 0 0 0 0 0 -4.9220 0.0905 -0.2151 C 0 0 0 0 0 0 -5.7567 -0.4601 0.6747 N 0 0 0 0 0 0 -5.5779 -0.6522 1.6438 H 0 0 0 0 0 0 -6.8544 -0.6799 -0.0507 C 0 0 0 0 0 0 -6.7481 -0.3010 -1.3192 N 0 0 0 0 0 0 -5.4668 0.2108 -1.4299 N 0 0 0 0 0 0 -7.9738 -1.2516 0.5118 N 0 0 0 0 0 0 2.7108 2.4025 2.8106 H 0 0 0 0 0 0 0.4608 1.6255 2.1381 H 0 0 0 0 0 0 1.2013 3.0869 -1.8795 H 0 0 0 0 0 0 4.2024 3.5083 1.1473 H 0 0 0 0 0 0 -1.2516 1.5753 0.5512 H 0 0 0 0 0 0 -3.3176 1.8843 -1.7965 H 0 0 0 0 0 0 -2.7677 0.2463 -2.0900 H 0 0 0 0 0 0 -8.0436 -1.5391 1.4744 H 0 0 0 0 0 0 -8.7844 -1.4034 -0.0724 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC03247645 > -40.8057 > 0.000174509 > 1 > ZINC03247645-664 $$$$ ZINC03249069 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -7.7101 11.1707 -0.6819 C 0 0 0 0 0 0 -6.7803 10.1928 -0.2510 O 0 0 0 0 0 0 -6.1561 9.4299 -1.1664 C 0 0 0 0 0 0 -6.3489 9.5308 -2.3794 O 0 0 0 0 0 0 -5.2072 8.4491 -0.5626 C 0 0 0 0 0 0 -4.4784 7.5818 -1.4061 C 0 0 0 0 0 0 -3.5744 6.6460 -0.8669 C 0 0 0 0 0 0 -3.3745 6.5607 0.5266 C 0 0 0 0 0 0 -4.1093 7.4210 1.3766 C 0 0 0 0 0 0 -5.0133 8.3567 0.8360 C 0 0 0 0 0 0 -2.4551 5.5810 0.9905 N 0 0 0 0 0 0 -1.8829 5.4294 2.1980 C 0 0 0 0 0 0 -2.0744 6.1695 3.1591 O 0 0 0 0 0 0 -0.9259 4.2471 2.3558 C 0 0 0 0 0 0 -0.4878 3.3974 0.7971 S 0 0 0 0 0 0 0.6006 2.1801 1.4501 C 0 0 0 0 0 0 1.2592 1.3367 0.6460 N 0 0 0 0 0 0 1.2229 1.2942 -0.3564 H 0 0 0 0 0 0 1.9552 0.5938 1.5080 C 0 0 0 0 0 0 1.7666 0.9239 2.7805 N 0 0 0 0 0 0 0.8678 1.9760 2.7441 N 0 0 0 0 0 0 2.7827 -0.4152 1.0679 N 0 0 0 0 0 0 -7.2300 11.9030 -1.3324 H 0 0 0 0 0 0 -8.5348 10.7092 -1.2265 H 0 0 0 0 0 0 -8.1218 11.6971 0.1789 H 0 0 0 0 0 0 -4.6113 7.6322 -2.4779 H 0 0 0 0 0 0 -3.0320 5.9974 -1.5392 H 0 0 0 0 0 0 -4.0038 7.3809 2.4502 H 0 0 0 0 0 0 -5.5554 8.9998 1.5141 H 0 0 0 0 0 0 -2.1338 4.9108 0.3075 H 0 0 0 0 0 0 -1.3823 3.5317 3.0409 H 0 0 0 0 0 0 -0.0143 4.6078 2.8341 H 0 0 0 0 0 0 2.9214 -0.6557 0.0999 H 0 0 0 0 0 0 3.2945 -0.9540 1.7527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03249069 > -43.3493 > 4.71761e-05 > 1 > ZINC03249069-665 $$$$ ZINC03264210 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.7858 7.4354 1.2041 C 0 0 0 0 0 0 -3.4190 8.6511 1.5278 C 0 0 0 0 0 0 -4.3726 9.2041 0.6537 C 0 0 0 0 0 0 -4.6949 8.5384 -0.5429 C 0 0 0 0 0 0 -4.0631 7.3225 -0.8692 C 0 0 0 0 0 0 -3.0943 6.7643 0.0008 C 0 0 0 0 0 0 -2.4233 5.5362 -0.2467 N 0 0 0 0 0 0 -2.2943 4.8353 -1.3872 C 0 0 0 0 0 0 -2.7653 5.1746 -2.4692 O 0 0 0 0 0 0 -1.4955 3.5342 -1.3028 C 0 0 0 0 0 0 -0.5720 3.2992 0.2577 S 0 0 0 0 0 0 0.1772 1.7495 -0.1040 C 0 0 0 0 0 0 1.0525 1.1886 0.7392 N 0 0 0 0 0 0 1.3738 1.5519 1.6184 H 0 0 0 0 0 0 1.3743 0.0543 0.1153 C 0 0 0 0 0 0 0.7560 -0.1163 -1.0477 N 0 0 0 0 0 0 -0.0389 1.0072 -1.1946 N 0 0 0 0 0 0 2.2732 -0.8296 0.6693 N 0 0 0 0 0 0 -5.1478 10.6920 1.0521 Cl 0 0 0 0 0 0 -2.0561 7.0280 1.8885 H 0 0 0 0 0 0 -3.1749 9.1623 2.4473 H 0 0 0 0 0 0 -5.4304 8.9597 -1.2121 H 0 0 0 0 0 0 -4.3453 6.8355 -1.7904 H 0 0 0 0 0 0 -1.9151 5.1362 0.5286 H 0 0 0 0 0 0 -0.7957 3.5081 -2.1391 H 0 0 0 0 0 0 -2.1875 2.7028 -1.4419 H 0 0 0 0 0 0 2.7399 -0.6895 1.5507 H 0 0 0 0 0 0 2.4921 -1.6769 0.1639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03264210 > -46.1705 > 9.67332e-05 > 1 > ZINC03264210-666 $$$$ ZINC03273142 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -10.8045 -0.7475 0.1672 C 0 0 0 0 0 0 -9.3004 -0.9010 0.2577 C 0 0 0 0 0 0 -8.4718 -0.3599 -0.7456 C 0 0 0 0 0 0 -7.0735 -0.5030 -0.6630 C 0 0 0 0 0 0 -6.4888 -1.1856 0.4259 C 0 0 0 0 0 0 -7.3221 -1.7338 1.4230 C 0 0 0 0 0 0 -8.7209 -1.5911 1.3411 C 0 0 0 0 0 0 -5.1567 -1.3508 0.5268 N 0 0 0 0 0 0 -4.0529 -0.5847 0.1687 C 0 0 0 0 0 0 -4.1038 0.5804 -0.4848 N 0 0 0 0 0 0 -2.8413 1.1122 -0.7040 N 0 0 0 0 0 0 -1.8721 0.3356 -0.2069 C 0 0 0 0 0 0 -2.4364 -1.1315 0.5810 S 0 0 0 0 0 0 -0.1480 0.6920 -0.2966 S 0 0 0 0 0 0 -0.2194 2.2780 -1.2027 C 0 0 0 0 0 0 1.1392 2.9227 -1.4829 C 0 0 0 0 0 0 1.2022 3.9513 -2.1538 O 0 0 0 0 0 0 2.2308 2.3345 -0.9748 N 0 0 0 0 0 0 3.4977 2.8787 -1.1796 N 0 0 0 0 0 0 -11.2346 -1.5786 -0.3920 H 0 0 0 0 0 0 -11.2556 -0.7303 1.1598 H 0 0 0 0 0 0 -11.0708 0.1813 -0.3382 H 0 0 0 0 0 0 -8.9017 0.1671 -1.5849 H 0 0 0 0 0 0 -6.4595 -0.0858 -1.4476 H 0 0 0 0 0 0 -6.9006 -2.2635 2.2644 H 0 0 0 0 0 0 -9.3455 -2.0135 2.1146 H 0 0 0 0 0 0 -4.9025 -2.1202 1.1250 H 0 0 0 0 0 0 -0.7234 2.1240 -2.1574 H 0 0 0 0 0 0 -0.8196 2.9903 -0.6357 H 0 0 0 0 0 0 2.1343 1.4919 -0.4226 H 0 0 0 0 0 0 3.8981 2.4757 -2.0248 H 0 0 0 0 0 0 3.3773 3.8768 -1.3577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03273142 > -12.4626 > 9.43164e-05 > 1 > ZINC03273142-667 $$$$ ZINC03273239 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.9644 1.8761 1.5565 C 0 0 0 0 0 0 -0.9349 2.2161 0.4984 C 0 0 0 0 0 0 -0.5378 1.2427 -0.4396 C 0 0 0 0 0 0 0.4144 1.5639 -1.4244 C 0 0 0 0 0 0 0.9746 2.8546 -1.4759 C 0 0 0 0 0 0 0.5880 3.8385 -0.5340 C 0 0 0 0 0 0 -0.3750 3.5092 0.4446 C 0 0 0 0 0 0 1.0905 5.1682 -0.5248 N 0 0 0 0 0 0 2.1608 5.6970 -1.1439 C 0 0 0 0 0 0 2.9330 5.0688 -1.8631 O 0 0 0 0 0 0 2.4141 7.1874 -0.9141 C 0 0 0 0 0 0 1.4016 7.9466 0.4057 S 0 0 0 0 0 0 2.0343 9.5854 0.3220 C 0 0 0 0 0 0 1.6397 10.5254 1.1894 N 0 0 0 0 0 0 0.9848 10.4246 1.9437 H 0 0 0 0 0 0 2.3306 11.5962 0.7950 C 0 0 0 0 0 0 3.1173 11.3757 -0.2521 N 0 0 0 0 0 0 2.9217 10.0422 -0.5675 N 0 0 0 0 0 0 2.2044 12.8019 1.4484 N 0 0 0 0 0 0 -1.7693 2.4229 2.4794 H 0 0 0 0 0 0 -2.9636 2.1359 1.2064 H 0 0 0 0 0 0 -1.9484 0.8108 1.7888 H 0 0 0 0 0 0 -0.9616 0.2490 -0.4110 H 0 0 0 0 0 0 0.7170 0.8198 -2.1466 H 0 0 0 0 0 0 1.6937 3.0654 -2.2529 H 0 0 0 0 0 0 -0.6878 4.2497 1.1662 H 0 0 0 0 0 0 0.6069 5.8235 0.0711 H 0 0 0 0 0 0 3.4700 7.3210 -0.6752 H 0 0 0 0 0 0 2.2327 7.7100 -1.8540 H 0 0 0 0 0 0 1.6073 12.9580 2.2441 H 0 0 0 0 0 0 2.7469 13.5887 1.1198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03273239 > -42.4033 > 0.000105453 > 1 > ZINC03273239-668 $$$$ ZINC03273881 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.6063 1.8021 -0.0037 C 0 0 0 0 0 0 -0.6947 1.9833 -0.5004 C 0 0 0 0 0 0 -1.6255 2.7080 0.2794 C 0 0 0 0 0 0 -1.1950 3.2031 1.5299 C 0 0 0 0 0 0 0.0523 3.0270 2.0024 N 0 0 0 0 0 0 0.9316 2.3447 1.2482 C 0 0 0 0 0 0 -2.3049 4.0784 2.5263 Cl 0 0 0 0 0 0 -2.9744 2.9499 -0.1091 N 0 0 0 0 0 0 -3.5596 2.8163 -1.3095 C 0 0 0 0 0 0 -2.9778 2.4209 -2.3150 O 0 0 0 0 0 0 -5.0400 3.1886 -1.3994 C 0 0 0 0 0 0 -5.7087 4.0258 0.0816 S 0 0 0 0 0 0 -7.3610 4.2701 -0.4671 C 0 0 0 0 0 0 -8.2479 4.9369 0.2813 N 0 0 0 0 0 0 -8.0956 5.3540 1.1820 H 0 0 0 0 0 0 -9.3503 4.8998 -0.4688 C 0 0 0 0 0 0 -9.1982 4.2566 -1.6209 N 0 0 0 0 0 0 -7.8789 3.8377 -1.6214 N 0 0 0 0 0 0 -10.5186 5.4909 -0.0422 N 0 0 0 0 0 0 1.3422 1.2546 -0.5741 H 0 0 0 0 0 0 -0.9447 1.5526 -1.4570 H 0 0 0 0 0 0 1.9235 2.2227 1.6579 H 0 0 0 0 0 0 -3.5745 3.3475 0.6032 H 0 0 0 0 0 0 -5.1780 3.8341 -2.2677 H 0 0 0 0 0 0 -5.6087 2.2772 -1.5867 H 0 0 0 0 0 0 -10.6222 5.9790 0.8327 H 0 0 0 0 0 0 -11.3318 5.4427 -0.6401 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M END > ZINC03273881 > -87.337 > 0.000113377 > 1 > ZINC03273881-669 $$$$ ZINC03275398 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.9527 -2.8741 1.1711 C 0 0 0 0 0 0 2.6380 -1.5724 1.2433 C 0 0 0 0 0 0 3.2453 -0.5015 0.3645 C 0 0 0 0 0 0 2.2087 0.1601 -0.4167 N 0 0 0 0 0 0 2.4106 1.2178 -1.2364 C 0 0 0 0 0 0 3.8400 2.0076 -1.5214 S 0 0 0 0 0 0 1.2584 1.5972 -1.8328 N 0 0 0 0 0 0 -0.0043 0.9866 -1.7125 N 0 0 0 0 0 0 -1.0071 1.6051 -1.0595 C 0 0 0 0 0 0 -0.7581 2.5374 -0.0235 C 0 0 0 0 0 0 -1.8304 3.1617 0.6450 C 0 0 0 0 0 0 -3.1535 2.8515 0.2785 C 0 0 0 0 0 0 -3.4127 1.9185 -0.7422 C 0 0 0 0 0 0 -2.3390 1.2959 -1.4101 C 0 0 0 0 0 0 -4.5311 3.6216 1.1247 S 0 0 0 0 0 0 -4.0143 4.3963 2.2599 O 0 0 0 0 0 0 -5.4391 4.2177 0.1373 O 0 0 0 0 0 0 -5.3464 2.2914 1.7962 N 0 0 0 0 0 0 3.6765 -3.2372 0.4555 H 0 0 0 0 0 0 2.4910 -3.5968 1.8280 H 0 0 0 0 0 0 1.9126 -1.2417 1.9735 H 0 0 0 0 0 0 3.9893 -0.9369 -0.3047 H 0 0 0 0 0 0 3.7587 0.2257 0.9958 H 0 0 0 0 0 0 1.2595 -0.1798 -0.3657 H 0 0 0 0 0 0 1.2950 2.3949 -2.4566 H 0 0 0 0 0 0 -0.2548 0.3524 -2.4607 H 0 0 0 0 0 0 0.2525 2.7809 0.2729 H 0 0 0 0 0 0 -1.6431 3.8757 1.4340 H 0 0 0 0 0 0 -4.4365 1.6925 -1.0040 H 0 0 0 0 0 0 -2.5532 0.5831 -2.1932 H 0 0 0 0 0 0 -4.8288 1.9738 2.6125 H 0 0 0 0 0 0 -6.2787 2.5989 2.0647 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03275398 > -39.524 > 0.000140738 > 1 > ZINC03275398-670 $$$$ ZINC03294770 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.3870 9.2795 -0.8887 C 0 0 0 0 0 0 -1.1228 7.9745 -0.5982 C 0 0 0 0 0 0 -0.5040 6.9195 -0.7470 O 0 0 0 0 0 0 -2.5513 8.0577 -0.1354 C 0 0 0 0 0 0 -3.2563 9.2747 -0.3211 C 0 0 0 0 0 0 -4.6001 9.4079 0.0700 C 0 0 0 0 0 0 -5.2705 8.3187 0.6456 C 0 0 0 0 0 0 -4.5961 7.1007 0.8332 C 0 0 0 0 0 0 -3.2360 6.9519 0.4613 C 0 0 0 0 0 0 -2.5588 5.7080 0.6425 N 0 0 0 0 0 0 -2.8096 4.6878 1.4825 C 0 0 0 0 0 0 -3.7351 4.6617 2.2903 O 0 0 0 0 0 0 -1.8373 3.5097 1.4332 C 0 0 0 0 0 0 -0.9057 3.3600 -0.1295 S 0 0 0 0 0 0 0.1047 1.9834 0.2830 C 0 0 0 0 0 0 1.0014 1.5014 -0.5855 N 0 0 0 0 0 0 1.1942 1.8406 -1.5107 H 0 0 0 0 0 0 1.5484 0.4895 0.0895 C 0 0 0 0 0 0 1.0488 0.3205 1.3087 N 0 0 0 0 0 0 0.0903 1.3110 1.4389 N 0 0 0 0 0 0 2.5413 -0.2828 -0.4714 N 0 0 0 0 0 0 -0.5254 9.9869 -0.0715 H 0 0 0 0 0 0 0.6806 9.0901 -0.9985 H 0 0 0 0 0 0 -0.7525 9.7239 -1.8139 H 0 0 0 0 0 0 -2.7856 10.1330 -0.7762 H 0 0 0 0 0 0 -5.1203 10.3435 -0.0794 H 0 0 0 0 0 0 -6.3059 8.4109 0.9403 H 0 0 0 0 0 0 -5.1546 6.2824 1.2623 H 0 0 0 0 0 0 -1.7085 5.5968 0.0983 H 0 0 0 0 0 0 -2.3959 2.5886 1.6045 H 0 0 0 0 0 0 -1.1376 3.6171 2.2626 H 0 0 0 0 0 0 2.9096 -0.1472 -1.3988 H 0 0 0 0 0 0 2.9285 -1.0421 0.0712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03294770 > -29.5129 > 6.09123e-05 > 1 > ZINC03294770-671 $$$$ ZINC03295759 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.0231 0.3317 -1.1088 C 0 0 0 0 0 0 0.4357 1.6656 -1.0279 C 0 0 0 0 0 0 1.3768 1.9855 -0.0354 C 0 0 0 0 0 0 2.0028 3.1780 0.2903 C 0 0 0 0 0 0 2.8227 2.8581 1.3649 N 0 0 0 0 0 0 3.4287 3.5032 1.8546 H 0 0 0 0 0 0 2.7371 1.5286 1.7225 N 0 0 0 0 0 0 1.8465 1.0307 0.8444 C 0 0 0 0 0 0 1.4045 -0.3007 0.7819 C 0 0 0 0 0 0 0.4620 -0.6623 -0.2116 C 0 0 0 0 0 0 0.0326 -2.0192 -0.2288 N 0 0 0 0 0 0 -0.6358 -2.7082 -1.1706 C 0 0 0 0 0 0 -1.0073 -2.2417 -2.2441 O 0 0 0 0 0 0 -0.9358 -4.1749 -0.8585 C 0 0 0 0 0 0 -0.0948 -4.8327 0.6257 S 0 0 0 0 0 0 -0.6979 -6.4820 0.5689 C 0 0 0 0 0 0 -0.2798 -7.4002 1.4464 N 0 0 0 0 0 0 0.3825 -7.2874 2.1949 H 0 0 0 0 0 0 -0.9573 -8.4925 1.0771 C 0 0 0 0 0 0 -1.7611 -8.2982 0.0330 N 0 0 0 0 0 0 -1.5889 -6.9659 -0.3028 N 0 0 0 0 0 0 -0.7551 0.0971 -1.8669 H 0 0 0 0 0 0 0.0681 2.4166 -1.7112 H 0 0 0 0 0 0 1.9585 4.1816 -0.1067 H 0 0 0 0 0 0 1.7924 -1.0217 1.4852 H 0 0 0 0 0 0 0.3050 -2.5846 0.5624 H 0 0 0 0 0 0 -2.0145 -4.2821 -0.7392 H 0 0 0 0 0 0 -0.6510 -4.7734 -1.7248 H 0 0 0 0 0 0 -0.8657 -9.4471 1.5755 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 M END > ZINC03295759 > -4.74094 > 0.000155327 > 1 > ZINC03295759-672 $$$$ ZINC03295759 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.1907 0.3912 -0.8708 C 0 0 0 0 0 0 0.3166 1.7063 -0.8124 C 0 0 0 0 0 0 1.4807 2.0022 -0.0692 C 0 0 0 0 0 0 2.2771 3.1570 0.2256 C 0 0 0 0 0 0 3.2926 2.8602 1.0021 N 0 0 0 0 0 0 3.8775 1.0615 1.8146 H 0 0 0 0 0 0 3.1941 1.5265 1.2345 N 0 0 0 0 0 0 2.1114 0.9288 0.6136 C 0 0 0 0 0 0 1.6163 -0.3870 0.5659 C 0 0 0 0 0 0 0.4577 -0.6685 -0.1896 C 0 0 0 0 0 0 -0.0075 -2.0111 -0.1923 N 0 0 0 0 0 0 -0.9032 -2.6213 -0.9897 C 0 0 0 0 0 0 -1.4988 -2.0795 -1.9172 O 0 0 0 0 0 0 -1.1751 -4.0982 -0.7017 C 0 0 0 0 0 0 -0.0165 -4.8790 0.4782 S 0 0 0 0 0 0 -0.6840 -6.5048 0.4727 C 0 0 0 0 0 0 -0.0928 -7.4967 1.1471 N 0 0 0 0 0 0 0.7453 -7.4584 1.7014 H 0 0 0 0 0 0 -0.8901 -8.5410 0.8965 C 0 0 0 0 0 0 -1.9281 -8.2484 0.1151 N 0 0 0 0 0 0 -1.7911 -6.8993 -0.1647 N 0 0 0 0 0 0 -1.0893 0.2208 -1.4462 H 0 0 0 0 0 0 -0.1918 2.4976 -1.3419 H 0 0 0 0 0 0 2.1359 4.1766 -0.1031 H 0 0 0 0 0 0 2.1346 -1.1660 1.1021 H 0 0 0 0 0 0 0.4168 -2.6359 0.4764 H 0 0 0 0 0 0 -2.1929 -4.1865 -0.3202 H 0 0 0 0 0 0 -1.1421 -4.6421 -1.6467 H 0 0 0 0 0 0 -0.7141 -9.5325 1.2888 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 M END > ZINC03295759 > -20.2476 > 0.000142626 > 1 > ZINC03295759-673 $$$$ ZINC03295759 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.1907 0.3912 -0.8708 C 0 0 0 0 0 0 0.3166 1.7063 -0.8124 C 0 0 0 0 0 0 1.4807 2.0022 -0.0692 C 0 0 0 0 0 0 2.2771 3.1570 0.2256 C 0 0 0 0 0 0 3.2926 2.8602 1.0021 N 0 0 0 0 0 0 3.8775 1.0615 1.8146 H 0 0 0 0 0 0 3.1941 1.5265 1.2345 N 0 0 0 0 0 0 2.1114 0.9288 0.6136 C 0 0 0 0 0 0 1.6163 -0.3870 0.5659 C 0 0 0 0 0 0 0.4577 -0.6685 -0.1896 C 0 0 0 0 0 0 -0.0075 -2.0111 -0.1923 N 0 0 0 0 0 0 -0.9032 -2.6213 -0.9897 C 0 0 0 0 0 0 -1.4988 -2.0795 -1.9172 O 0 0 0 0 0 0 -1.1751 -4.0982 -0.7017 C 0 0 0 0 0 0 -0.0165 -4.8790 0.4782 S 0 0 0 0 0 0 -0.6840 -6.5048 0.4727 C 0 0 0 0 0 0 -0.0928 -7.4967 1.1471 N 0 0 0 0 0 0 0.7453 -7.4584 1.7014 H 0 0 0 0 0 0 -0.8901 -8.5410 0.8965 C 0 0 0 0 0 0 -1.9281 -8.2484 0.1151 N 0 0 0 0 0 0 -1.7911 -6.8993 -0.1647 N 0 0 0 0 0 0 -1.0893 0.2208 -1.4462 H 0 0 0 0 0 0 -0.1918 2.4976 -1.3419 H 0 0 0 0 0 0 2.1359 4.1766 -0.1031 H 0 0 0 0 0 0 2.1346 -1.1660 1.1021 H 0 0 0 0 0 0 0.4168 -2.6359 0.4764 H 0 0 0 0 0 0 -2.1929 -4.1865 -0.3202 H 0 0 0 0 0 0 -1.1421 -4.6421 -1.6467 H 0 0 0 0 0 0 -0.7141 -9.5325 1.2888 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 M END > ZINC03295759 > -20.2476 > 0.000142626 > 1 > ZINC03295759-674 $$$$ ZINC03301894 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.9267 -1.1730 -0.0679 C 0 0 0 0 0 0 2.1664 -0.3217 0.1490 C 0 0 0 0 0 0 3.3745 -0.9480 0.5178 C 0 0 0 0 0 0 4.5375 -0.1837 0.7169 C 0 0 0 0 0 0 4.4962 1.2129 0.5592 C 0 0 0 0 0 0 3.2955 1.8575 0.1965 C 0 0 0 0 0 0 2.1267 1.0831 -0.0326 C 0 0 0 0 0 0 0.8869 1.6812 -0.3691 N 0 0 0 0 0 0 0.5895 2.3197 -1.5115 C 0 0 0 0 0 0 1.4148 2.5949 -2.3790 O 0 0 0 0 0 0 -0.8670 2.7385 -1.6975 C 0 0 0 0 0 0 -2.0656 1.6810 -0.8133 S 0 0 0 0 0 0 -3.5489 2.4776 -1.3199 C 0 0 0 0 0 0 -4.7478 1.9467 -1.0510 N 0 0 0 0 0 0 -4.9413 1.0881 -0.5679 H 0 0 0 0 0 0 -5.5875 2.8356 -1.5838 C 0 0 0 0 0 0 -4.9853 3.8719 -2.1561 N 0 0 0 0 0 0 -3.6326 3.6364 -1.9812 N 0 0 0 0 0 0 -6.9507 2.6507 -1.5195 N 0 0 0 0 0 0 3.2945 3.3726 0.0773 C 0 0 0 0 0 0 0.5357 -1.0227 -1.0748 H 0 0 0 0 0 0 1.1459 -2.2344 0.0495 H 0 0 0 0 0 0 0.1506 -0.9075 0.6498 H 0 0 0 0 0 0 3.4183 -2.0196 0.6464 H 0 0 0 0 0 0 5.4621 -0.6682 0.9952 H 0 0 0 0 0 0 5.3943 1.7903 0.7236 H 0 0 0 0 0 0 0.0898 1.4215 0.1909 H 0 0 0 0 0 0 -0.9701 3.7701 -1.3596 H 0 0 0 0 0 0 -1.0986 2.7268 -2.7634 H 0 0 0 0 0 0 -7.3975 1.8576 -1.0889 H 0 0 0 0 0 0 -7.5531 3.3452 -1.9392 H 0 0 0 0 0 0 2.3757 3.7996 0.4781 H 0 0 0 0 0 0 4.1278 3.8116 0.6257 H 0 0 0 0 0 0 3.3874 3.6674 -0.9681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03301894 > -46.8437 > 9.45159e-05 > 1 > ZINC03301894-675 $$$$ ZINC03311971 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5444 1.5871 -0.7205 C 0 0 0 0 0 0 1.0803 1.8870 -0.4703 C 0 0 0 0 0 0 0.3080 2.5502 -1.4451 C 0 0 0 0 0 0 -1.0520 2.8240 -1.2031 C 0 0 0 0 0 0 -1.6555 2.4469 0.0159 C 0 0 0 0 0 0 -0.8759 1.7720 0.9877 C 0 0 0 0 0 0 0.4835 1.4971 0.7454 C 0 0 0 0 0 0 1.2183 0.8510 1.6819 F 0 0 0 0 0 0 -3.0370 2.7473 0.1750 N 0 0 0 0 0 0 -3.7929 2.7728 1.2869 C 0 0 0 0 0 0 -3.3759 2.5306 2.4159 O 0 0 0 0 0 0 -5.2661 3.1388 1.1040 C 0 0 0 0 0 0 -5.6946 3.7988 -0.5465 S 0 0 0 0 0 0 -7.4097 4.0875 -0.2840 C 0 0 0 0 0 0 -8.1654 4.6737 -1.2205 N 0 0 0 0 0 0 -7.8746 5.0026 -2.1233 H 0 0 0 0 0 0 -9.3699 4.7039 -0.6479 C 0 0 0 0 0 0 -9.4019 4.1764 0.5706 N 0 0 0 0 0 0 -8.1023 3.7665 0.8135 N 0 0 0 0 0 0 -10.4536 5.2445 -1.3034 N 0 0 0 0 0 0 3.1592 2.0511 0.0513 H 0 0 0 0 0 0 2.7170 0.5109 -0.6910 H 0 0 0 0 0 0 2.8728 1.9608 -1.6903 H 0 0 0 0 0 0 0.7540 2.8513 -2.3818 H 0 0 0 0 0 0 -1.6257 3.3336 -1.9638 H 0 0 0 0 0 0 -1.2948 1.4457 1.9270 H 0 0 0 0 0 0 -3.5338 3.0375 -0.6546 H 0 0 0 0 0 0 -5.8633 2.2483 1.3033 H 0 0 0 0 0 0 -5.5318 3.8757 1.8631 H 0 0 0 0 0 0 -10.4184 5.6456 -2.2265 H 0 0 0 0 0 0 -11.3486 5.2503 -0.8342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03311971 > -42.0717 > 0.000116636 > 1 > ZINC03311971-676 $$$$ ZINC03323663 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2491 2.8917 -1.7775 C 0 0 0 0 0 0 1.1072 2.6773 -0.7976 C 0 0 0 0 0 0 0.2625 1.5589 -0.9636 C 0 0 0 0 0 0 -0.8026 1.3334 -0.0725 C 0 0 0 0 0 0 -1.0324 2.2270 0.9874 C 0 0 0 0 0 0 -0.1949 3.3445 1.1605 C 0 0 0 0 0 0 0.8881 3.5767 0.2764 C 0 0 0 0 0 0 1.7537 4.7009 0.3903 N 0 0 0 0 0 0 2.0080 5.4946 1.4448 C 0 0 0 0 0 0 1.4906 5.3685 2.5511 O 0 0 0 0 0 0 3.0192 6.6186 1.2201 C 0 0 0 0 0 0 4.0487 6.4306 -0.2795 S 0 0 0 0 0 0 5.0404 7.8727 -0.1057 C 0 0 0 0 0 0 6.0702 8.1098 -0.9273 N 0 0 0 0 0 0 6.3902 7.5383 -1.6882 H 0 0 0 0 0 0 6.5441 9.2718 -0.4748 C 0 0 0 0 0 0 5.8747 9.7604 0.5630 N 0 0 0 0 0 0 4.8764 8.8338 0.8089 N 0 0 0 0 0 0 7.6333 9.8722 -1.0659 N 0 0 0 0 0 0 -2.0648 2.0132 1.8364 F 0 0 0 0 0 0 2.1133 3.8254 -2.3240 H 0 0 0 0 0 0 3.2030 2.9299 -1.2503 H 0 0 0 0 0 0 2.3053 2.0831 -2.5068 H 0 0 0 0 0 0 0.4247 0.8652 -1.7757 H 0 0 0 0 0 0 -1.4495 0.4780 -0.1995 H 0 0 0 0 0 0 -0.4130 4.0138 1.9785 H 0 0 0 0 0 0 2.3263 4.9045 -0.4149 H 0 0 0 0 0 0 2.4725 7.5609 1.1691 H 0 0 0 0 0 0 3.6693 6.6752 2.0944 H 0 0 0 0 0 0 8.1380 9.4911 -1.8496 H 0 0 0 0 0 0 7.9634 10.7507 -0.6909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03323663 > -45.1427 > 0.000122266 > 1 > ZINC03323663-677 $$$$ ZINC03339461 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.9320 8.3163 -1.6656 C 0 0 0 0 0 0 -3.2059 7.1633 -1.3119 C 0 0 0 0 0 0 -2.9906 6.8682 0.0513 C 0 0 0 0 0 0 -3.4723 7.6775 1.0185 N 0 0 0 0 0 0 -4.1681 8.7824 0.6842 C 0 0 0 0 0 0 -4.4258 9.1469 -0.6479 C 0 0 0 0 0 0 -5.3218 10.5717 -1.0269 Cl 0 0 0 0 0 0 -2.2500 5.6882 0.2998 N 0 0 0 0 0 0 -1.8735 5.1266 1.4626 C 0 0 0 0 0 0 -2.1241 5.5702 2.5797 O 0 0 0 0 0 0 -1.0689 3.8305 1.3554 C 0 0 0 0 0 0 -0.7507 3.2563 -0.3523 S 0 0 0 0 0 0 0.1647 1.8003 0.0190 C 0 0 0 0 0 0 0.6348 1.0094 -0.9534 N 0 0 0 0 0 0 0.5353 1.1324 -1.9448 H 0 0 0 0 0 0 1.2522 0.0431 -0.2718 C 0 0 0 0 0 0 1.1917 0.1892 1.0467 N 0 0 0 0 0 0 0.4705 1.3544 1.2414 N 0 0 0 0 0 0 1.8826 -0.9932 -0.9237 N 0 0 0 0 0 0 -4.1075 8.5596 -2.7030 H 0 0 0 0 0 0 -2.8244 6.5219 -2.0921 H 0 0 0 0 0 0 -4.5275 9.3898 1.5017 H 0 0 0 0 0 0 -1.9476 5.1725 -0.5109 H 0 0 0 0 0 0 -1.6044 3.0531 1.9020 H 0 0 0 0 0 0 -0.1174 3.9792 1.8677 H 0 0 0 0 0 0 1.9234 -1.0959 -1.9247 H 0 0 0 0 0 0 2.3389 -1.7055 -0.3706 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M END > ZINC03339461 > -70.6474 > 0.000147401 > 1 > ZINC03339461-678 $$$$ ZINC03398938 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.0994 8.5104 0.4056 C 0 0 0 0 0 0 -4.7698 7.8768 0.1589 C 0 0 0 0 0 0 -4.2593 6.6439 0.4502 C 0 0 0 0 0 0 -2.9186 6.6277 -0.0237 C 0 0 0 0 0 0 -2.6125 7.7865 -0.5975 N 0 0 0 0 0 0 -3.7343 8.5339 -0.4759 N 0 0 0 0 0 0 -3.7708 9.4847 -0.8208 H 0 0 0 0 0 0 -1.8960 5.5319 0.0340 C 0 0 0 0 0 0 -5.1192 5.2753 1.2826 S 0 0 0 0 0 0 -6.5403 5.6389 1.3831 O 0 0 0 0 0 0 -4.3086 4.9052 2.4507 O 0 0 0 0 0 0 -5.0174 3.9418 0.1957 N 0 0 0 0 0 0 -5.2407 3.8890 -1.1293 C 0 0 0 0 0 0 -4.7376 2.7929 -1.8601 C 0 0 0 0 0 0 -4.9402 2.7110 -3.2515 C 0 0 0 0 0 0 -5.6427 3.7256 -3.9347 C 0 0 0 0 0 0 -6.1709 4.8101 -3.1981 C 0 0 0 0 0 0 -5.9699 4.8912 -1.8062 C 0 0 0 0 0 0 -5.8559 3.6156 -5.4158 C 0 0 0 0 0 0 -5.9568 2.5341 -5.9813 O 0 0 0 0 0 0 -5.8532 4.7563 -6.0929 N 0 0 0 0 0 0 -6.3625 8.4516 1.4622 H 0 0 0 0 0 0 -6.1034 9.5616 0.1177 H 0 0 0 0 0 0 -6.8805 8.0017 -0.1595 H 0 0 0 0 0 0 -2.1255 4.7491 -0.6885 H 0 0 0 0 0 0 -0.8964 5.9069 -0.1873 H 0 0 0 0 0 0 -1.8657 5.0775 1.0241 H 0 0 0 0 0 0 -4.6281 3.1189 0.6240 H 0 0 0 0 0 0 -4.1884 2.0046 -1.3658 H 0 0 0 0 0 0 -4.5525 1.8650 -3.8021 H 0 0 0 0 0 0 -6.7481 5.5791 -3.6893 H 0 0 0 0 0 0 -6.3940 5.7254 -1.2674 H 0 0 0 0 0 0 -5.9602 4.7089 -7.0927 H 0 0 0 0 0 0 -5.6928 5.6240 -5.6108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03398938 > -27.6391 > 8.64518e-05 > 1 > ZINC03398938-679 $$$$ ZINC03425230 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.7363 6.1092 1.6044 C 0 0 0 0 0 0 2.5473 5.6041 0.1690 C 0 0 0 0 0 0 2.5181 4.0858 0.0936 C 0 0 0 0 0 0 1.2748 3.4201 0.0969 C 0 0 0 0 0 0 1.2083 2.0096 0.0260 C 0 0 0 0 0 0 -0.0570 1.2528 0.0228 C 0 0 0 0 0 0 -0.0215 -0.0910 -0.0581 C 0 0 0 0 0 0 1.2431 -0.8527 -0.1443 C 0 0 0 0 0 0 1.2597 -2.0784 -0.2208 O 0 0 0 0 0 0 2.3925 -0.1141 -0.1334 O 0 0 0 0 0 0 2.4046 1.2618 -0.0535 C 0 0 0 0 0 0 3.6470 1.9257 -0.0530 C 0 0 0 0 0 0 3.7091 3.3292 0.0238 C 0 0 0 0 0 0 4.9293 3.9383 0.0359 O 0 0 0 0 0 0 -1.3788 1.9976 0.1295 C 0 0 0 0 0 0 -1.6754 2.6427 1.8044 S 0 0 0 0 0 0 -3.2373 3.4095 1.5423 C 0 0 0 0 0 0 -3.9389 3.9180 2.5619 N 0 0 0 0 0 0 -3.6845 3.9209 3.5333 H 0 0 0 0 0 0 -5.0273 4.3972 1.9579 C 0 0 0 0 0 0 -5.0375 4.2189 0.6414 N 0 0 0 0 0 0 -3.8502 3.5635 0.3635 N 0 0 0 0 0 0 -6.0246 5.0152 2.6790 N 0 0 0 0 0 0 2.7505 7.1989 1.6363 H 0 0 0 0 0 0 1.9242 5.7690 2.2480 H 0 0 0 0 0 0 3.6717 5.7502 2.0346 H 0 0 0 0 0 0 3.3353 5.9903 -0.4782 H 0 0 0 0 0 0 1.6155 6.0009 -0.2364 H 0 0 0 0 0 0 0.3715 4.0074 0.1606 H 0 0 0 0 0 0 -0.9349 -0.6663 -0.0537 H 0 0 0 0 0 0 4.5603 1.3516 -0.1094 H 0 0 0 0 0 0 4.8751 4.8722 0.1642 H 0 0 0 0 0 0 -1.4192 2.7962 -0.6123 H 0 0 0 0 0 0 -2.1997 1.3193 -0.1080 H 0 0 0 0 0 0 -6.0115 5.1334 3.6791 H 0 0 0 0 0 0 -6.8375 5.3580 2.1864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03425230 > -38.7238 > 6.75444e-05 > 1 > ZINC03425230-680 $$$$ ZINC03431928 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 4.8285 -4.0503 -0.1293 C 0 0 0 0 0 0 3.6355 -4.8119 -0.1279 O 0 0 0 0 0 0 2.4209 -4.1541 -0.0881 C 0 0 0 0 0 0 2.3049 -2.7433 -0.0465 C 0 0 0 0 0 0 1.0422 -2.1190 -0.0148 C 0 0 0 0 0 0 -0.1199 -2.9161 -0.0188 C 0 0 0 0 0 0 -0.0339 -4.3207 -0.0507 C 0 0 0 0 0 0 1.2432 -4.9393 -0.0926 C 0 0 0 0 0 0 -1.2939 -5.0829 -0.0483 N 0 3 0 0 0 0 -1.9921 -5.0188 -1.0603 O 0 0 0 0 0 0 -1.6705 -5.5851 1.0091 O 0 5 0 0 0 0 0.9707 -0.6508 0.0220 C 0 0 0 0 0 0 -0.1460 -0.0130 0.0431 N 0 0 0 0 0 0 -0.0774 1.3461 0.0780 N 0 0 0 0 0 0 -1.1462 2.1759 0.0967 C 0 0 0 0 0 0 -1.0366 3.8212 0.1431 S 0 0 0 0 0 0 -2.3174 1.5209 0.0729 N 0 0 0 0 0 0 4.8846 -3.4021 -1.0043 H 0 0 0 0 0 0 4.9183 -3.4518 0.7778 H 0 0 0 0 0 0 5.6815 -4.7275 -0.1643 H 0 0 0 0 0 0 3.1860 -2.1234 -0.0426 H 0 0 0 0 0 0 -1.1006 -2.4673 0.0049 H 0 0 0 0 0 0 1.9139 -0.1019 0.0308 H 0 0 0 0 0 0 0.8477 1.7544 0.0912 H 0 0 0 0 0 0 -2.2824 0.5113 0.0428 H 0 0 0 0 0 0 -3.1785 2.0418 0.0828 H 0 0 0 0 0 0 1.3575 -6.3012 -0.1532 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M CHG 3 9 1 11 -1 27 -1 M END > ZINC03431928 > 2.41716 > 3.07134e-05 > 1 > ZINC03431928-681 $$$$ ZINC03440551 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.1465 0.9126 0.0690 C 0 0 0 0 0 0 -4.8248 1.0287 1.3037 C 0 0 0 0 0 0 -4.0783 1.3407 2.4639 C 0 0 0 0 0 0 -2.6809 1.5314 2.4012 C 0 0 0 0 0 0 -2.0110 1.4026 1.1646 C 0 0 0 0 0 0 -2.7532 1.1051 0.0025 C 0 0 0 0 0 0 -2.0051 0.9806 -1.3069 C 0 0 0 0 0 0 -0.7139 1.5649 -1.2206 O 0 0 0 0 0 0 -0.0318 1.1498 -0.0793 C 0 0 0 0 0 0 -0.6486 1.5856 1.0953 O 0 0 0 0 0 0 -1.9147 1.8519 3.6730 C 0 0 0 0 0 0 -1.6479 0.3264 4.6206 S 0 0 0 0 0 0 -0.6889 0.9164 6.0033 C 0 0 0 0 0 0 -0.5802 2.2340 6.1600 N 0 0 0 0 0 0 0.1361 2.6382 7.2100 C 0 0 0 0 0 0 0.7381 1.7429 8.0997 C 0 0 0 0 0 0 0.5421 0.3863 7.8202 C 0 0 0 0 0 0 -0.1704 -0.0327 6.7751 N 0 0 0 0 0 0 1.0636 -0.5678 8.5920 N 0 0 0 0 0 0 0.2484 3.9578 7.3665 N 0 0 0 0 0 0 -6.2865 0.8285 1.3797 N 0 3 0 0 0 0 -6.8829 0.5281 0.3502 O 0 0 0 0 0 0 -6.8367 0.9745 2.4665 O 0 5 0 0 0 0 -4.6965 0.6775 -0.8307 H 0 0 0 0 0 0 -4.5808 1.4268 3.4169 H 0 0 0 0 0 0 -2.5642 1.4688 -2.1056 H 0 0 0 0 0 0 -1.9169 -0.0748 -1.5686 H 0 0 0 0 0 0 0.0670 0.0622 -0.0621 H 0 0 0 0 0 0 0.9711 1.5766 -0.1086 H 0 0 0 0 0 0 -0.9544 2.3167 3.4479 H 0 0 0 0 0 0 -2.4802 2.5628 4.2760 H 0 0 0 0 0 0 1.3171 2.0758 8.9465 H 0 0 0 0 0 0 0.8724 -1.5340 8.3737 H 0 0 0 0 0 0 1.5820 -0.3704 9.4320 H 0 0 0 0 0 0 0.7594 4.3735 8.1284 H 0 0 0 0 0 0 -0.2020 4.5786 6.7120 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03440551 > -132.099 > 0.00011593 > 1 > ZINC03440551-682 $$$$ ZINC03449538 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.7730 -2.0497 3.8806 C 0 0 0 0 0 0 -3.9680 -1.6500 2.7867 O 0 0 0 0 0 0 -4.5061 -1.6173 1.5568 C 0 0 0 0 0 0 -5.6723 -1.9168 1.2957 O 0 0 0 0 0 0 -3.5555 -1.1839 0.5345 C 0 0 0 0 0 0 -3.7191 -1.0220 -0.8143 C 0 0 0 0 0 0 -2.4684 -0.5777 -1.3272 C 0 0 0 0 0 0 -1.6227 -0.4986 -0.2562 C 0 0 0 0 0 0 -2.2730 -0.8659 0.8833 O 0 0 0 0 0 0 -0.1930 -0.1024 -0.0996 C 0 0 0 0 0 0 -0.0324 1.6864 -0.3473 S 0 0 0 0 0 0 1.7539 1.8880 -0.1257 C 0 0 0 0 0 0 2.1123 3.2299 -0.2665 N 0 0 0 0 0 0 1.3988 3.9123 -0.4608 H 0 0 0 0 0 0 3.3753 3.6880 -0.1564 C 0 0 0 0 0 0 3.6249 4.8830 -0.2918 O 0 0 0 0 0 0 4.3748 2.6579 0.1287 C 0 0 0 0 0 0 3.9842 1.3695 0.2577 C 0 0 0 0 0 0 2.6512 0.9840 0.1271 N 0 0 0 0 0 0 4.8181 0.3062 0.5247 N 0 0 0 0 0 0 -4.1898 -2.0215 4.8009 H 0 0 0 0 0 0 -5.6282 -1.3827 3.9978 H 0 0 0 0 0 0 -5.1414 -3.0668 3.7408 H 0 0 0 0 0 0 -4.6358 -1.2026 -1.3572 H 0 0 0 0 0 0 -2.2184 -0.3415 -2.3515 H 0 0 0 0 0 0 0.4271 -0.6282 -0.8260 H 0 0 0 0 0 0 0.1737 -0.3657 0.8932 H 0 0 0 0 0 0 5.4106 2.9451 0.2317 H 0 0 0 0 0 0 4.4551 -0.6312 0.6212 H 0 0 0 0 0 0 5.8132 0.4127 0.6613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03449538 > -20.2674 > 0.00016798 > 1 > ZINC03449538-683 $$$$ ZINC03449538 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.6415 -2.4422 3.7797 C 0 0 0 0 0 0 -3.8731 -1.8827 2.7308 O 0 0 0 0 0 0 -4.4398 -1.7111 1.5252 C 0 0 0 0 0 0 -5.6023 -2.0136 1.2506 O 0 0 0 0 0 0 -3.5263 -1.1207 0.5490 C 0 0 0 0 0 0 -3.7264 -0.7916 -0.7639 C 0 0 0 0 0 0 -2.5008 -0.2470 -1.2390 C 0 0 0 0 0 0 -1.6322 -0.2782 -0.1836 C 0 0 0 0 0 0 -2.2450 -0.8117 0.9105 O 0 0 0 0 0 0 -0.2071 0.1301 -0.0044 C 0 0 0 0 0 0 0.0646 1.7673 -0.7411 S 0 0 0 0 0 0 1.7912 2.0427 -0.3980 C 0 0 0 0 0 0 2.2677 3.2105 -0.8040 N 0 0 0 0 0 0 4.9932 4.7380 -0.7656 H 0 0 0 0 0 0 3.5605 3.4483 -0.5647 C 0 0 0 0 0 0 4.0796 4.6399 -0.9693 O 0 0 0 0 0 0 4.3747 2.5085 0.0829 C 0 0 0 0 0 0 3.7498 1.3162 0.4583 C 0 0 0 0 0 0 2.4614 1.0744 0.2218 N 0 0 0 0 0 0 4.4204 0.3465 1.0801 N 0 0 0 0 0 0 -4.0389 -2.5125 4.6850 H 0 0 0 0 0 0 -5.5124 -1.8223 3.9965 H 0 0 0 0 0 0 -4.9839 -3.4444 3.5185 H 0 0 0 0 0 0 -4.6500 -0.9276 -1.3080 H 0 0 0 0 0 0 -2.2787 0.1286 -2.2276 H 0 0 0 0 0 0 0.4526 -0.5967 -0.4783 H 0 0 0 0 0 0 0.0488 0.1653 1.0550 H 0 0 0 0 0 0 5.4193 2.6881 0.2815 H 0 0 0 0 0 0 3.9385 -0.4988 1.3456 H 0 0 0 0 0 0 5.3954 0.4208 1.3209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03449538 > -136.651 > 6.1606e-05 > 1 > ZINC03449538-684 $$$$ ZINC03466498 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.5035 7.6411 -0.9085 C 0 0 0 0 0 0 1.9969 7.3871 -0.7140 C 0 0 1 0 0 0 1.4455 8.0209 -1.4090 H 0 0 0 0 0 0 1.6250 5.9525 -1.1265 C 0 0 0 0 0 0 2.0011 5.5230 -2.2146 O 0 0 0 0 0 0 0.8837 5.2505 -0.2511 N 0 0 0 0 0 0 0.3706 3.9255 -0.3257 C 0 0 0 0 0 0 0.7526 2.9809 -1.3086 C 0 0 0 0 0 0 0.2003 1.6867 -1.3016 C 0 0 0 0 0 0 -0.7328 1.3203 -0.3137 C 0 0 0 0 0 0 -1.1217 2.2455 0.6813 C 0 0 0 0 0 0 -0.5601 3.5436 0.6639 C 0 0 0 0 0 0 -2.0965 1.8652 1.7231 N 0 3 0 0 0 0 -2.5631 0.7310 1.6948 O 0 0 0 0 0 0 -2.3926 2.7016 2.5710 O 0 5 0 0 0 0 1.4768 7.8184 0.9923 S 0 0 0 0 0 0 1.4675 9.5771 0.8936 C 0 0 0 0 0 0 1.4498 10.3290 2.0012 N 0 0 0 0 0 0 1.4483 10.0133 2.9544 H 0 0 0 0 0 0 1.4403 11.5704 1.5135 C 0 0 0 0 0 0 1.4471 11.6291 0.1868 N 0 0 0 0 0 0 1.4611 10.3081 -0.2258 N 0 0 0 0 0 0 1.4244 12.6622 2.3526 N 0 0 0 0 0 0 3.8171 7.4103 -1.9277 H 0 0 0 0 0 0 3.7585 8.6848 -0.7270 H 0 0 0 0 0 0 4.0993 7.0271 -0.2328 H 0 0 0 0 0 0 0.6506 5.7797 0.5772 H 0 0 0 0 0 0 1.4715 3.2186 -2.0784 H 0 0 0 0 0 0 0.4963 0.9734 -2.0575 H 0 0 0 0 0 0 -1.1494 0.3229 -0.3198 H 0 0 0 0 0 0 -0.8564 4.2532 1.4228 H 0 0 0 0 0 0 1.4158 13.5863 1.9438 H 0 0 0 0 0 0 1.4170 12.6069 3.3581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03466498 > 2_S_16_4_1_3 > -34.8704 > 0.000125556 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03466498-685 $$$$ ZINC03466501 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.8688 7.6595 2.0177 C 0 0 0 0 0 0 1.5426 7.3738 1.2873 C 0 0 2 0 0 0 0.7519 7.9523 1.7656 H 0 0 0 0 0 0 1.1105 5.9083 1.4700 C 0 0 0 0 0 0 1.2357 5.3705 2.5682 O 0 0 0 0 0 0 0.6153 5.2910 0.3828 N 0 0 0 0 0 0 0.1377 3.9611 0.2254 C 0 0 0 0 0 0 -0.2700 3.1411 1.3042 C 0 0 0 0 0 0 -0.7472 1.8392 1.0643 C 0 0 0 0 0 0 -0.8288 1.3469 -0.2518 C 0 0 0 0 0 0 -0.4377 2.1545 -1.3439 C 0 0 0 0 0 0 0.0400 3.4616 -1.0905 C 0 0 0 0 0 0 -0.5265 1.6448 -2.7269 N 0 3 0 0 0 0 -0.9414 0.5033 -2.8990 O 0 0 0 0 0 0 -0.1823 2.3884 -3.6405 O 0 5 0 0 0 0 1.6481 7.8856 -0.4715 S 0 0 0 0 0 0 1.5366 9.6351 -0.3038 C 0 0 0 0 0 0 1.9381 10.4493 -1.2878 N 0 0 0 0 0 0 2.3324 10.1891 -2.1738 H 0 0 0 0 0 0 1.6869 11.6601 -0.7877 C 0 0 0 0 0 0 1.1565 11.6418 0.4297 N 0 0 0 0 0 0 1.0523 10.2995 0.7504 N 0 0 0 0 0 0 1.9698 12.7983 -1.5092 N 0 0 0 0 0 0 2.8056 7.3963 3.0746 H 0 0 0 0 0 0 3.6904 7.0888 1.5842 H 0 0 0 0 0 0 3.1312 8.7160 1.9697 H 0 0 0 0 0 0 0.6569 5.8614 -0.4498 H 0 0 0 0 0 0 -0.2324 3.4904 2.3258 H 0 0 0 0 0 0 -1.0531 1.2187 1.8945 H 0 0 0 0 0 0 -1.1970 0.3451 -0.4225 H 0 0 0 0 0 0 0.3405 4.0817 -1.9227 H 0 0 0 0 0 0 1.7648 13.6971 -1.0952 H 0 0 0 0 0 0 2.3729 12.8013 -2.4322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03466501 > 2_R_16_4_1_3 > -34.9577 > 0.000106622 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03466501-686 $$$$ ZINC03509818 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.4250 1.5522 0.9852 C 0 0 0 0 0 0 1.0321 1.9964 -0.2478 C 0 0 0 0 0 0 1.0015 0.7005 -1.4067 S 0 0 0 0 0 0 1.5300 -0.4750 -0.2103 C 0 0 0 0 0 0 1.7066 0.1525 1.0047 C 0 0 0 0 0 0 2.1265 -0.4324 2.2342 C 0 0 0 0 0 0 2.4688 -0.9247 3.2240 N 0 0 0 0 0 0 1.7312 -1.7996 -0.4555 N 0 0 0 0 0 0 1.5886 -2.5021 -1.5929 C 0 0 0 0 0 0 1.2291 -2.0278 -2.6665 O 0 0 0 0 0 0 1.9041 -3.9965 -1.5120 C 0 0 0 0 0 0 2.4284 -4.5806 0.1398 S 0 0 0 0 0 0 2.6717 -6.2809 -0.2354 C 0 0 0 0 0 0 3.0749 -7.1458 0.7029 N 0 0 0 0 0 0 3.2751 -6.9509 1.6675 H 0 0 0 0 0 0 3.1366 -8.2972 0.0324 C 0 0 0 0 0 0 2.7995 -8.1950 -1.2484 N 0 0 0 0 0 0 2.4906 -6.8576 -1.4279 N 0 0 0 0 0 0 3.5217 -9.4623 0.6575 N 0 0 0 0 0 0 1.5192 2.1755 1.8638 H 0 0 0 0 0 0 0.7586 2.9967 -0.5535 H 0 0 0 0 0 0 2.0362 -2.3661 0.3245 H 0 0 0 0 0 0 1.0168 -4.5489 -1.8237 H 0 0 0 0 0 0 2.6879 -4.2185 -2.2373 H 0 0 0 0 0 0 3.7753 -9.5283 1.6299 H 0 0 0 0 0 0 3.5558 -10.3142 0.1150 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC03509818 > -41.0703 > 5.07972e-05 > 1 > ZINC03509818-687 $$$$ ZINC03510265 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.5208 -1.6870 0.7152 C 0 0 0 0 0 0 3.1874 -2.1366 0.8494 C 0 0 0 0 0 0 2.4889 -1.7815 2.0132 C 0 0 0 0 0 0 3.0713 -1.0155 3.0005 C 0 0 0 0 0 0 4.3922 -0.5540 2.8917 C 0 0 0 0 0 0 5.1319 -0.9050 1.7364 C 0 0 0 0 0 0 6.4606 -0.4148 1.6472 N 0 0 0 0 0 0 7.5183 -0.9556 1.0165 C 0 0 0 0 0 0 7.4601 -1.9535 0.3027 O 0 0 0 0 0 0 8.8669 -0.2532 1.2022 C 0 0 0 0 0 0 9.0454 0.6277 2.7855 S 0 0 0 0 0 0 8.6405 -0.7030 3.8866 C 0 0 0 0 0 0 9.3852 -1.7966 3.7946 N 0 0 0 0 0 0 9.0136 -2.8125 4.5748 C 0 0 0 0 0 0 7.9080 -2.7368 5.4297 C 0 0 0 0 0 0 7.2101 -1.5241 5.4178 C 0 0 0 0 0 0 7.5672 -0.4993 4.6409 N 0 0 0 0 0 0 6.1357 -1.3299 6.1834 N 0 0 0 0 0 0 9.7588 -3.9146 4.4926 N 0 0 0 0 0 0 2.1826 -0.8180 4.0075 O 0 0 0 0 0 0 1.0095 -1.4866 3.6194 C 0 0 0 0 0 0 1.2156 -2.0885 2.3672 O 0 0 0 0 0 0 5.0615 -1.9483 -0.1826 H 0 0 0 0 0 0 2.7191 -2.7331 0.0809 H 0 0 0 0 0 0 4.8264 0.0406 3.6819 H 0 0 0 0 0 0 6.6874 0.3539 2.2637 H 0 0 0 0 0 0 9.6596 -0.9989 1.1318 H 0 0 0 0 0 0 9.0163 0.4486 0.3829 H 0 0 0 0 0 0 7.6137 -3.5617 6.0594 H 0 0 0 0 0 0 5.6563 -0.4432 6.1639 H 0 0 0 0 0 0 5.7672 -2.0433 6.7914 H 0 0 0 0 0 0 9.4533 -4.7872 4.8914 H 0 0 0 0 0 0 10.4570 -3.9637 3.7663 H 0 0 0 0 0 0 0.1872 -0.7734 3.5507 H 0 0 0 0 0 0 0.7627 -2.2519 4.3562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03510265 > -151.259 > 0.000166162 > 1 > ZINC03510265-688 $$$$ ZINC03511546 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.5866 3.7989 -0.0100 C 0 0 0 0 0 0 -1.2555 3.0754 -0.0164 C 0 0 0 0 0 0 -1.2132 1.6701 -0.1027 C 0 0 0 0 0 0 0.0246 0.9995 -0.1110 C 0 0 0 0 0 0 1.2343 1.7278 -0.0362 C 0 0 0 0 0 0 2.5672 1.0978 -0.0352 C 0 0 0 0 0 0 3.6638 1.8752 0.0472 C 0 0 0 0 0 0 3.5926 3.3496 0.1372 C 0 0 0 0 0 0 4.6015 4.0460 0.2139 O 0 0 0 0 0 0 2.3396 3.8936 0.1301 O 0 0 0 0 0 0 1.1901 3.1383 0.0496 C 0 0 0 0 0 0 -0.0519 3.8045 0.0579 C 0 0 0 0 0 0 2.6845 -0.4148 -0.1426 C 0 0 0 0 0 0 2.3222 -1.0199 -1.8192 S 0 0 0 0 0 0 2.5633 -2.7436 -1.5594 C 0 0 0 0 0 0 2.4756 -3.6148 -2.5714 N 0 0 0 0 0 0 2.2792 -3.4093 -3.5344 H 0 0 0 0 0 0 2.7135 -4.7830 -1.9734 C 0 0 0 0 0 0 2.9387 -4.6859 -0.6677 N 0 0 0 0 0 0 2.8393 -3.3331 -0.3909 N 0 0 0 0 0 0 2.7142 -5.9592 -2.6898 N 0 0 0 0 0 0 -2.8907 4.0368 -1.0296 H 0 0 0 0 0 0 -3.3630 3.1833 0.4455 H 0 0 0 0 0 0 -2.5223 4.7293 0.5552 H 0 0 0 0 0 0 -2.1291 1.0994 -0.1639 H 0 0 0 0 0 0 0.0276 -0.0777 -0.1808 H 0 0 0 0 0 0 4.6501 1.4364 0.0419 H 0 0 0 0 0 0 -0.0730 4.8829 0.1223 H 0 0 0 0 0 0 3.7044 -0.7178 0.0993 H 0 0 0 0 0 0 2.0407 -0.8948 0.5955 H 0 0 0 0 0 0 2.5485 -6.0195 -3.6813 H 0 0 0 0 0 0 2.9028 -6.8236 -2.2018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03511546 > -33.0693 > 0.000113584 > 1 > ZINC03511546-689 $$$$ ZINC03511572 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.2974 -8.1300 1.0538 C 0 0 0 0 0 0 -4.3413 -7.3288 0.3754 O 0 0 0 0 0 0 -3.0472 -7.7954 0.2690 C 0 0 0 0 0 0 -2.5509 -8.8611 1.0633 C 0 0 0 0 0 0 -1.2128 -9.2821 0.9507 C 0 0 0 0 0 0 -0.3480 -8.6463 0.0442 C 0 0 0 0 0 0 -0.8253 -7.5874 -0.7488 C 0 0 0 0 0 0 -2.1678 -7.1541 -0.6430 C 0 0 0 0 0 0 -2.6404 -6.0309 -1.5234 C 0 0 0 0 0 0 -3.6128 -6.1759 -2.2627 O 0 0 0 0 0 0 -1.8922 -4.9236 -1.3959 N 0 0 0 0 0 0 -2.0025 -3.7487 -2.0347 C 0 0 0 0 0 0 -2.8140 -3.4763 -2.9154 O 0 0 0 0 0 0 -1.0031 -2.6843 -1.6029 C 0 0 0 0 0 0 -1.1541 -2.2613 0.1583 S 0 0 0 0 0 0 0.0462 -0.9802 0.2173 C 0 0 0 0 0 0 -0.0658 0.0479 1.0672 N 0 0 0 0 0 0 -0.8048 0.2206 1.7250 H 0 0 0 0 0 0 1.0277 0.7642 0.8028 C 0 0 0 0 0 0 1.8015 0.2419 -0.1423 N 0 0 0 0 0 0 1.1518 -0.9169 -0.5320 N 0 0 0 0 0 0 1.2886 1.9344 1.4797 N 0 0 0 0 0 0 -6.2883 -7.6973 0.9165 H 0 0 0 0 0 0 -5.3240 -9.1458 0.6567 H 0 0 0 0 0 0 -5.0992 -8.1638 2.1256 H 0 0 0 0 0 0 -3.1789 -9.3708 1.7776 H 0 0 0 0 0 0 -0.8512 -10.0973 1.5608 H 0 0 0 0 0 0 0.6770 -8.9770 -0.0491 H 0 0 0 0 0 0 -0.1582 -7.1220 -1.4606 H 0 0 0 0 0 0 -1.1717 -4.9852 -0.7006 H 0 0 0 0 0 0 -1.1597 -1.7831 -2.1979 H 0 0 0 0 0 0 0.0072 -3.0331 -1.8190 H 0 0 0 0 0 0 0.6836 2.3356 2.1779 H 0 0 0 0 0 0 2.1201 2.4567 1.2400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03511572 > -43.9808 > 0.000111116 > 1 > ZINC03511572-690 $$$$ ZINC03513018 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.1157 1.5408 -2.5403 C 0 0 0 0 0 0 3.2568 2.2062 -1.6424 C 0 0 0 0 0 0 2.2026 1.5108 -1.0245 C 0 0 0 0 0 0 2.0236 0.1369 -1.2941 C 0 0 0 0 0 0 2.8835 -0.5344 -2.1844 C 0 0 0 0 0 0 3.9367 0.1626 -2.8216 C 0 0 0 0 0 0 4.8263 -0.5800 -3.7623 C 0 0 0 0 0 0 4.6783 -1.7788 -4.0046 O 0 0 0 0 0 0 5.9535 0.2118 -4.4333 C 0 0 0 0 0 0 6.9755 -0.7862 -5.5667 S 0 0 0 0 0 0 8.0809 0.4762 -6.0780 C 0 0 0 0 0 0 9.0673 0.2284 -6.9471 N 0 0 0 0 0 0 9.2849 -0.6487 -7.3857 H 0 0 0 0 0 0 9.6578 1.4186 -7.0656 C 0 0 0 0 0 0 9.1002 2.3743 -6.3295 N 0 0 0 0 0 0 8.0532 1.7510 -5.6731 N 0 0 0 0 0 0 10.7466 1.5911 -7.8909 N 0 0 0 0 0 0 0.9930 -0.5584 -0.6302 N 0 0 0 0 0 0 0.0568 0.0667 0.0898 C 0 0 0 0 0 0 -0.8026 -0.5529 0.7096 O 0 0 0 0 0 0 0.0730 1.6077 0.0761 C 0 0 0 0 0 0 1.3851 2.1588 -0.1269 O 0 0 0 0 0 0 4.9100 2.1132 -2.9972 H 0 0 0 0 0 0 3.4045 3.2544 -1.4258 H 0 0 0 0 0 0 2.7395 -1.5883 -2.3806 H 0 0 0 0 0 0 5.5178 1.0404 -4.9914 H 0 0 0 0 0 0 6.5964 0.6330 -3.6605 H 0 0 0 0 0 0 11.1607 0.8580 -8.4436 H 0 0 0 0 0 0 11.1677 2.5074 -7.9544 H 0 0 0 0 0 0 0.9601 -1.5635 -0.6803 H 0 0 0 0 0 0 -0.5906 1.9600 -0.7139 H 0 0 0 0 0 0 -0.3241 1.9814 1.0201 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03513018 > -24.2836 > 8.10218e-05 > 1 > ZINC03513018-691 $$$$ ZINC03524867 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.9865 -2.1129 -0.0597 C 0 0 0 0 0 0 -0.2762 -2.5126 0.1070 C 0 0 0 0 0 0 -1.4006 -1.1789 0.2951 S 0 0 0 0 0 0 -0.0198 0.0020 0.1284 C 0 0 0 0 0 0 1.1635 -0.7315 -0.0531 N 0 0 0 0 0 0 2.3811 -0.1403 -0.1995 C 0 0 0 0 0 0 3.4227 -0.7842 -0.3424 O 0 0 0 0 0 0 2.3538 1.3198 -0.1686 C 0 0 0 0 0 0 1.1872 1.9857 -0.0033 C 0 0 0 0 0 0 -0.0189 1.2965 0.1626 N 0 0 0 0 0 0 1.1321 3.4968 0.0294 C 0 0 0 0 0 0 1.0312 4.1880 -1.6439 S 0 0 0 0 0 0 0.8668 5.9308 -1.3108 C 0 0 0 0 0 0 1.0857 6.3417 -0.0633 N 0 0 0 0 0 0 0.9633 7.6527 0.1467 C 0 0 0 0 0 0 0.6297 8.5507 -0.8722 C 0 0 0 0 0 0 0.4309 7.9855 -2.1364 C 0 0 0 0 0 0 0.5494 6.6779 -2.3621 N 0 0 0 0 0 0 0.1098 8.7336 -3.1925 N 0 0 0 0 0 0 1.1794 8.0660 1.3963 N 0 0 0 0 0 0 1.8600 -2.7367 -0.1974 H 0 0 0 0 0 0 -0.6233 -3.5355 0.1308 H 0 0 0 0 0 0 3.2785 1.8631 -0.2947 H 0 0 0 0 0 0 0.2640 3.8237 0.6036 H 0 0 0 0 0 0 2.0157 3.8909 0.5328 H 0 0 0 0 0 0 0.5323 9.6101 -0.6960 H 0 0 0 0 0 0 -0.0221 8.2875 -4.0876 H 0 0 0 0 0 0 -0.0030 9.7327 -3.1438 H 0 0 0 0 0 0 1.1156 9.0334 1.6683 H 0 0 0 0 0 0 1.4194 7.3936 2.1081 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03524867 > -140.396 > 0.000184013 > 1 > ZINC03524867-692 $$$$ ZINC03524868 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.1436 -1.3721 -3.5083 C 0 0 0 0 0 0 -3.9712 -0.6197 -2.9129 C 0 0 0 0 0 0 -3.3340 -1.1036 -1.7538 C 0 0 0 0 0 0 -2.2439 -0.4039 -1.2021 C 0 0 0 0 0 0 -1.7794 0.7883 -1.8039 C 0 0 0 0 0 0 -0.6440 1.5742 -1.2876 C 0 0 0 0 0 0 -0.2718 2.6965 -1.9323 C 0 0 0 0 0 0 -0.9552 3.1817 -3.1506 C 0 0 0 0 0 0 -0.5998 4.2035 -3.7324 O 0 0 0 0 0 0 -2.0016 2.4250 -3.5961 O 0 0 0 0 0 0 -2.4187 1.2714 -2.9687 C 0 0 0 0 0 0 -3.5089 0.5664 -3.5174 C 0 0 0 0 0 0 0.0819 1.1137 -0.0329 C 0 0 0 0 0 0 -0.8922 1.3891 1.4769 S 0 0 0 0 0 0 0.1983 0.7757 2.7490 C 0 0 0 0 0 0 1.3687 0.2720 2.3635 N 0 0 0 0 0 0 2.1570 -0.1791 3.3401 C 0 0 0 0 0 0 1.7873 -0.1320 4.6881 C 0 0 0 0 0 0 0.5298 0.4210 4.9528 C 0 0 0 0 0 0 -0.2687 0.8756 3.9879 N 0 0 0 0 0 0 0.0595 0.5222 6.1963 N 0 0 0 0 0 0 3.3303 -0.6841 2.9567 N 0 0 0 0 0 0 -4.7907 -2.1111 -4.2280 H 0 0 0 0 0 0 -5.7086 -1.8901 -2.7327 H 0 0 0 0 0 0 -5.8246 -0.6916 -4.0205 H 0 0 0 0 0 0 -3.6788 -2.0118 -1.2799 H 0 0 0 0 0 0 -1.7792 -0.7934 -0.3090 H 0 0 0 0 0 0 0.5512 3.2921 -1.5676 H 0 0 0 0 0 0 -3.9888 0.9450 -4.4082 H 0 0 0 0 0 0 0.3655 0.0648 -0.1248 H 0 0 0 0 0 0 1.0110 1.6744 0.0769 H 0 0 0 0 0 0 2.4286 -0.4996 5.4734 H 0 0 0 0 0 0 -0.8421 0.9492 6.3464 H 0 0 0 0 0 0 0.5876 0.2437 7.0068 H 0 0 0 0 0 0 4.0105 -1.0357 3.6108 H 0 0 0 0 0 0 3.5747 -0.6913 1.9786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03524868 > -137.816 > 0.000144669 > 1 > ZINC03524868-693 $$$$ ZINC03526320 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.2899 4.2543 -0.4924 C 0 0 0 0 0 0 0.3406 3.1534 -0.5549 N 0 0 0 0 0 0 0.5830 1.9604 -1.2169 C 0 0 0 0 0 0 -0.5079 1.1534 -1.0699 C 0 0 0 0 0 0 -1.4620 1.8627 -0.2910 C 0 0 0 0 0 0 -0.9365 3.0936 0.0078 C 0 0 0 0 0 0 -1.5231 4.2027 0.8078 C 0 0 0 0 0 0 -0.8091 5.0384 1.3610 O 0 0 0 0 0 0 -2.8634 4.2045 0.7935 N 0 0 0 0 0 0 -3.7197 5.0565 1.3782 C 0 0 0 0 0 0 -3.4172 6.0250 2.0706 O 0 0 0 0 0 0 -5.1933 4.7589 1.1349 C 0 0 0 0 0 0 -5.6253 4.7633 -0.6311 S 0 0 0 0 0 0 -7.3557 4.4994 -0.4757 C 0 0 0 0 0 0 -8.2182 4.9450 -1.3974 N 0 0 0 0 0 0 -8.0094 5.4647 -2.2310 H 0 0 0 0 0 0 -9.3936 4.5355 -0.9183 C 0 0 0 0 0 0 -9.3081 3.8663 0.2259 N 0 0 0 0 0 0 -7.9558 3.8404 0.5211 N 0 0 0 0 0 0 -10.5649 4.8054 -1.5896 N 0 0 0 0 0 0 0.8142 5.1787 -0.8214 H 0 0 0 0 0 0 1.6443 4.3786 0.5316 H 0 0 0 0 0 0 2.1468 4.0565 -1.1365 H 0 0 0 0 0 0 1.5187 1.7880 -1.7309 H 0 0 0 0 0 0 -0.6038 0.1541 -1.4708 H 0 0 0 0 0 0 -2.4277 1.4950 0.0233 H 0 0 0 0 0 0 -3.2704 3.4679 0.2480 H 0 0 0 0 0 0 -5.4399 3.7934 1.5778 H 0 0 0 0 0 0 -5.7994 5.5062 1.6497 H 0 0 0 0 0 0 -10.6226 5.3316 -2.4465 H 0 0 0 0 0 0 -11.4366 4.4891 -1.1874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03526320 > -57.1432 > 0.000132616 > 1 > ZINC03526320-694 $$$$ ZINC03532085 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 6.3370 -8.2000 3.0429 C 0 0 0 0 0 0 6.6445 -8.3291 1.6750 C 0 0 0 0 0 0 6.2745 -7.3137 0.7709 C 0 0 0 0 0 0 5.5947 -6.1619 1.2260 C 0 0 0 0 0 0 5.2898 -6.0405 2.6013 C 0 0 0 0 0 0 5.6597 -7.0557 3.5060 C 0 0 0 0 0 0 5.2168 -5.1144 0.2770 C 0 0 0 0 0 0 5.4180 -5.0799 -1.0454 N 0 0 0 0 0 0 4.8802 -3.8917 -1.4855 N 0 0 0 0 0 0 4.3951 -3.2915 -0.3976 C 0 0 0 0 0 0 4.5792 -4.0062 0.7426 O 0 0 0 0 0 0 3.6992 -1.9777 -0.3255 C 0 0 0 0 0 0 1.9542 -2.2270 0.1240 S 0 0 0 0 0 0 1.4406 -0.5488 0.1150 C 0 0 0 0 0 0 0.1571 -0.2143 0.2949 N 0 0 0 0 0 0 -0.6193 -0.8341 0.4431 H 0 0 0 0 0 0 0.1890 1.1173 0.2235 C 0 0 0 0 0 0 1.4019 1.6179 0.0146 N 0 0 0 0 0 0 2.2337 0.5142 -0.0574 N 0 0 0 0 0 0 -0.9605 1.8629 0.3611 N 0 0 0 0 0 0 6.6209 -8.9786 3.7365 H 0 0 0 0 0 0 7.1643 -9.2065 1.3176 H 0 0 0 0 0 0 6.5133 -7.4183 -0.2784 H 0 0 0 0 0 0 4.7700 -5.1674 2.9685 H 0 0 0 0 0 0 5.4234 -6.9562 4.5558 H 0 0 0 0 0 0 3.7706 -1.4773 -1.2919 H 0 0 0 0 0 0 4.1965 -1.3522 0.4159 H 0 0 0 0 0 0 -1.8764 1.4716 0.5111 H 0 0 0 0 0 0 -0.8966 2.8692 0.2957 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03532085 > -32.4882 > 0.00015453 > 1 > ZINC03532085-695 $$$$ ZINC03535767 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.7345 1.9414 0.1311 C 0 0 0 0 0 0 -0.7870 3.3557 -0.0531 C 0 0 0 0 0 0 0.4386 3.9589 0.0664 C 0 0 0 0 0 0 1.6913 2.7906 0.4112 S 0 0 0 0 0 0 0.5329 1.4859 0.3891 C 0 0 0 0 0 0 0.7614 5.3755 -0.0588 C 0 0 0 0 0 0 -0.0666 6.3940 -0.3098 N 0 0 0 0 0 0 0.7198 7.5242 -0.3281 N 0 0 0 0 0 0 1.9641 7.1030 -0.0899 C 0 0 0 0 0 0 2.0573 5.7592 0.0838 O 0 0 0 0 0 0 3.1962 7.9325 0.0041 C 0 0 0 0 0 0 3.7960 7.9544 1.7212 S 0 0 0 0 0 0 5.2072 8.9723 1.4919 C 0 0 0 0 0 0 5.9672 9.3484 2.5276 N 0 0 0 0 0 0 5.8354 9.1158 3.4958 H 0 0 0 0 0 0 6.9105 10.0896 1.9445 C 0 0 0 0 0 0 6.7797 10.1908 0.6262 N 0 0 0 0 0 0 5.6503 9.4501 0.3239 N 0 0 0 0 0 0 7.9108 10.6769 2.6866 N 0 0 0 0 0 0 -1.6164 1.3195 0.0683 H 0 0 0 0 0 0 -1.7057 3.8843 -0.2648 H 0 0 0 0 0 0 0.8595 0.4709 0.5671 H 0 0 0 0 0 0 3.9559 7.5164 -0.6578 H 0 0 0 0 0 0 2.9757 8.9468 -0.3304 H 0 0 0 0 0 0 7.9959 10.5984 3.6871 H 0 0 0 0 0 0 8.6050 11.2347 2.2091 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC03535767 > -35.498 > 8.53018e-05 > 1 > ZINC03535767-696 $$$$ ZINC03567358 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4288 -0.0140 1.2773 C 0 0 0 0 0 0 -1.9257 1.7087 1.5412 S 0 0 0 0 0 0 -0.6591 2.1085 0.3720 C 0 0 0 0 0 0 -0.1447 1.1445 -0.5191 C 0 0 0 0 0 0 0.8667 1.5034 -1.4300 C 0 0 0 0 0 0 1.3645 2.8204 -1.4577 C 0 0 0 0 0 0 0.8479 3.7978 -0.5729 C 0 0 0 0 0 0 -0.1594 3.4251 0.3432 C 0 0 0 0 0 0 1.3028 5.1449 -0.5249 N 0 0 0 0 0 0 2.0458 5.8428 -1.4021 C 0 0 0 0 0 0 2.4779 5.3950 -2.4607 O 0 0 0 0 0 0 2.3536 7.2945 -1.0329 C 0 0 0 0 0 0 1.4369 7.9306 0.4157 S 0 0 0 0 0 0 2.0748 9.5693 0.4412 C 0 0 0 0 0 0 1.6270 10.4735 1.3207 N 0 0 0 0 0 0 0.9217 10.3449 2.0237 H 0 0 0 0 0 0 2.3459 11.5559 1.0194 C 0 0 0 0 0 0 3.2010 11.3751 0.0193 N 0 0 0 0 0 0 3.0228 10.0573 -0.3653 N 0 0 0 0 0 0 2.1797 12.7336 1.7136 N 0 0 0 0 0 0 -2.7989 -0.1549 0.2616 H 0 0 0 0 0 0 -1.5909 -0.6902 1.4478 H 0 0 0 0 0 0 -3.2267 -0.2787 1.9712 H 0 0 0 0 0 0 -0.5078 0.1291 -0.5171 H 0 0 0 0 0 0 1.2663 0.7662 -2.1109 H 0 0 0 0 0 0 2.1478 3.0523 -2.1639 H 0 0 0 0 0 0 -0.5655 4.1497 1.0335 H 0 0 0 0 0 0 0.9907 5.6956 0.2620 H 0 0 0 0 0 0 3.4249 7.3766 -0.8464 H 0 0 0 0 0 0 2.1329 7.9208 -1.8983 H 0 0 0 0 0 0 1.5261 12.8611 2.4690 H 0 0 0 0 0 0 2.7424 13.5317 1.4536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03567358 > -41.4877 > 0.000113728 > 1 > ZINC03567358-697 $$$$ ZINC03568051 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.0903 1.7339 -0.0689 C 0 0 0 0 0 0 -0.1580 1.0584 -0.1207 C 0 0 0 0 0 0 -1.3758 1.7788 -0.0822 C 0 0 0 0 0 0 -1.2892 3.1784 0.0092 C 0 0 0 0 0 0 -0.0748 3.8307 0.0582 C 0 0 0 0 0 0 1.1495 3.1450 0.0220 C 0 0 0 0 0 0 -0.3608 5.1925 0.1416 N 0 0 0 0 0 0 0.3258 5.9262 0.1896 H 0 0 0 0 0 0 -1.6895 5.3811 0.1423 C 0 0 0 0 0 0 -2.2476 6.4718 0.2005 O 0 0 0 0 0 0 -2.2841 4.1671 0.0647 N 0 0 0 0 0 0 -3.7198 3.8972 0.0342 C 0 0 0 0 0 0 -4.2198 3.6721 -1.4024 C 0 0 0 0 0 0 -5.7212 3.3646 -1.4578 C 0 0 0 0 0 0 -6.2779 3.1022 -3.1668 S 0 0 0 0 0 0 -7.9858 2.7927 -2.8695 C 0 0 0 0 0 0 -8.8503 2.6642 -3.8829 N 0 0 0 0 0 0 -8.6478 2.7283 -4.8641 H 0 0 0 0 0 0 -10.0059 2.4405 -3.2558 C 0 0 0 0 0 0 -9.9077 2.4210 -1.9312 N 0 0 0 0 0 0 -8.5675 2.6545 -1.6726 N 0 0 0 0 0 0 -11.1720 2.2514 -3.9641 N 0 0 0 0 0 0 2.0073 1.1630 -0.0998 H 0 0 0 0 0 0 -0.1796 -0.0198 -0.1908 H 0 0 0 0 0 0 -2.3296 1.2735 -0.1228 H 0 0 0 0 0 0 2.0949 3.6662 0.0610 H 0 0 0 0 0 0 -3.9330 3.0261 0.6543 H 0 0 0 0 0 0 -4.2572 4.7324 0.4881 H 0 0 0 0 0 0 -4.0116 4.5593 -2.0024 H 0 0 0 0 0 0 -3.6676 2.8517 -1.8624 H 0 0 0 0 0 0 -5.9431 2.4722 -0.8710 H 0 0 0 0 0 0 -6.2910 4.1867 -1.0219 H 0 0 0 0 0 0 -11.2355 2.2788 -4.9687 H 0 0 0 0 0 0 -12.0284 2.0913 -3.4526 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03568051 > -13.4804 > 0.000133897 > 1 > ZINC03568051-698 $$$$ ZINC03590644 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.0222 1.6139 0.1386 C 0 0 0 0 0 0 0.1076 0.7572 0.0233 C 0 0 0 0 0 0 1.2291 1.5436 -0.0143 C 0 0 0 0 0 0 0.8238 2.8741 0.0686 N 0 0 0 0 0 0 -0.5597 2.8998 0.1614 C 0 0 0 0 0 0 1.8069 4.3068 -0.0087 S 0 0 0 0 0 0 2.8119 4.0558 -1.0560 O 0 0 0 0 0 0 0.8481 5.4156 -0.1622 O 0 0 0 0 0 0 2.5901 4.4569 1.6101 C 0 0 0 0 0 0 3.9978 4.3993 1.6543 C 0 0 0 0 0 0 4.6722 4.4826 2.8834 C 0 0 0 0 0 0 3.9429 4.6382 4.0757 C 0 0 0 0 0 0 2.5383 4.7226 4.0386 C 0 0 0 0 0 0 1.8482 4.6473 2.8101 C 0 0 0 0 0 0 0.5101 4.7821 2.8401 N 0 0 0 0 0 0 6.3934 4.3932 2.9329 Cl 0 0 0 0 0 0 2.6474 1.1524 -0.0882 C 0 0 0 0 0 0 3.4972 1.6597 0.6404 O 0 0 0 0 0 0 2.9390 0.2181 -1.0004 N 0 0 0 0 0 0 4.2498 -0.2246 -1.1723 N 0 0 0 0 0 0 -2.0615 1.3218 0.1967 H 0 0 0 0 0 0 0.1007 -0.3231 -0.0102 H 0 0 0 0 0 0 -1.0839 3.8428 0.2227 H 0 0 0 0 0 0 4.5589 4.2614 0.7420 H 0 0 0 0 0 0 4.4642 4.6989 5.0198 H 0 0 0 0 0 0 2.0001 4.8539 4.9661 H 0 0 0 0 0 0 0.0596 5.1431 2.0052 H 0 0 0 0 0 0 0.0761 5.0973 3.6961 H 0 0 0 0 0 0 2.2120 -0.1599 -1.5902 H 0 0 0 0 0 0 4.7017 0.3535 -1.8791 H 0 0 0 0 0 0 4.7482 -0.0603 -0.2966 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03590644 > 22.5524 > 6.90347e-05 > 1 > ZINC03590644-699 $$$$ ZINC03595437 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4288 -2.9922 3.5949 C 0 0 0 0 0 0 -0.7410 -3.9117 4.3033 C 0 0 0 0 0 0 -0.9235 -5.2991 3.9447 C 0 0 0 0 0 0 -1.7261 -5.6377 2.9607 N 0 0 0 0 0 0 -2.4307 -4.7192 2.2280 C 0 0 0 0 0 0 -3.1537 -5.0752 1.3038 O 0 0 0 0 0 0 -2.2892 -3.3506 2.5618 N 0 0 0 0 0 0 -3.0146 -2.3087 1.8041 C 0 0 2 0 0 0 -3.9408 -2.7464 1.4254 H 0 0 0 0 0 0 -2.2110 -1.8273 0.5726 C 0 0 0 0 0 0 -1.2601 -0.6657 0.9064 C 0 0 2 0 0 0 -0.5264 -1.0172 1.6328 H 0 0 0 0 0 0 -2.0178 0.5543 1.4881 C 0 0 1 0 0 0 -2.5818 1.0305 0.6842 H 0 0 0 0 0 0 -3.0516 0.1180 2.5194 C 0 0 0 0 0 0 -3.4788 -1.1474 2.6737 C 0 0 0 0 0 0 -1.0436 1.5983 2.0727 C 0 0 0 0 0 0 -1.7402 2.7251 2.5765 O 0 0 0 0 0 0 -0.5577 -0.2843 -0.2594 O 0 0 0 0 0 0 -0.2747 -6.2667 4.6045 N 0 0 0 0 0 0 0.0885 -3.5623 5.3028 F 0 0 0 0 0 0 -1.2827 -1.9568 3.8601 H 0 0 0 0 0 0 -2.9170 -1.4859 -0.1866 H 0 0 0 0 0 0 -1.6739 -2.6627 0.1213 H 0 0 0 0 0 0 -3.4582 0.8973 3.1486 H 0 0 0 0 0 0 -4.2222 -1.3716 3.4261 H 0 0 0 0 0 0 -0.3524 1.9322 1.2970 H 0 0 0 0 0 0 -0.4410 1.1613 2.8699 H 0 0 0 0 0 0 -1.1165 3.4123 2.7605 H 0 0 0 0 0 0 -0.1740 -1.0530 -0.6557 H 0 0 0 0 0 0 0.3423 -6.0119 5.3630 H 0 0 0 0 0 0 -0.4210 -7.2278 4.3377 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03595437 > 8_R_7_16_10_9 > 11_R_19_13_10_12 > 13_S_11_17_15_14 > 1.33882 > 0.000111564 > 1 > 8_R_7_16_10_9 > 11_R_19_13_10_12 > 13_S_11_17_15_14 > 8_R_7_16_10_9 > 11_R_19_13_10_12 > 13_S_11_17_15_14 > ZINC03595437-700 $$$$ ZINC03595439 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8294 -3.8709 4.4294 C 0 0 0 0 0 0 -1.5052 -2.9727 3.6793 C 0 0 0 0 0 0 -2.3117 -3.3453 2.6094 N 0 0 0 0 0 0 -2.4114 -4.7154 2.2722 C 0 0 0 0 0 0 -3.0818 -5.0912 1.3146 O 0 0 0 0 0 0 -1.7233 -5.6125 3.0429 N 0 0 0 0 0 0 -0.9753 -5.2589 4.0616 C 0 0 0 0 0 0 -0.3540 -6.2314 4.7369 N 0 0 0 0 0 0 -3.0198 -2.3160 1.8151 C 0 0 2 0 0 0 -3.9390 -2.7556 1.4213 H 0 0 0 0 0 0 -2.1829 -1.8560 0.5974 C 0 0 0 0 0 0 -1.2338 -0.6977 0.9444 C 0 0 2 0 0 0 -0.5294 -1.0454 1.7012 H 0 0 0 0 0 0 -2.0011 0.5369 1.4812 C 0 0 1 0 0 0 -2.5363 1.0028 0.6519 H 0 0 0 0 0 0 -3.0696 0.1238 2.4863 C 0 0 0 0 0 0 -3.5067 -1.1373 2.6491 C 0 0 0 0 0 0 -1.0380 1.5838 2.0782 C 0 0 0 0 0 0 -1.7402 2.7231 2.5455 O 0 0 0 0 0 0 -0.4882 -0.3410 -0.2024 O 0 0 0 0 0 0 -0.2201 -3.5299 5.2534 H 0 0 0 0 0 0 -1.3932 -1.9318 3.9417 H 0 0 0 0 0 0 -0.5026 -7.1799 4.4234 H 0 0 0 0 0 0 0.2306 -6.0392 5.5343 H 0 0 0 0 0 0 -1.6386 -2.7009 0.1730 H 0 0 0 0 0 0 -2.8650 -1.5202 -0.1858 H 0 0 0 0 0 0 -3.4919 0.9153 3.0890 H 0 0 0 0 0 0 -4.2728 -1.3475 3.3824 H 0 0 0 0 0 0 -0.3230 1.9015 1.3174 H 0 0 0 0 0 0 -0.4610 1.1549 2.8983 H 0 0 0 0 0 0 -1.1189 3.4158 2.7157 H 0 0 0 0 0 0 -0.1114 -1.1235 -0.5782 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03595439 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_12_18_16_15 > -7.11608 > 0.000105979 > 1 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_12_18_16_15 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_12_18_16_15 > ZINC03595439-701 $$$$ ZINC03596764 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.3326 0.1866 1.2215 C 0 0 0 0 0 0 -4.9890 -0.0415 -0.0022 C 0 0 0 0 0 0 -4.4295 0.4425 -1.1992 C 0 0 0 0 0 0 -3.2144 1.1525 -1.1723 C 0 0 0 0 0 0 -2.5442 1.3871 0.0517 C 0 0 0 0 0 0 -3.1170 0.8975 1.2479 C 0 0 0 0 0 0 -1.2598 2.1258 0.0726 C 0 0 0 0 0 0 -0.0289 1.4037 0.0718 C 0 0 0 0 0 0 1.2002 2.1167 0.0478 C 0 0 0 0 0 0 0.0564 4.2007 0.0144 C 0 0 0 0 0 0 -1.2012 3.5562 0.0553 C 0 0 0 0 0 0 -2.4219 4.4545 0.0651 C 0 0 0 0 0 0 -3.5631 4.0234 0.1451 O 0 0 0 0 0 0 -2.1908 5.7770 -0.0061 N 0 0 0 0 0 0 -3.0090 6.3707 -0.0122 H 0 0 0 0 0 0 -0.9962 6.3989 -0.0601 C 0 0 0 0 0 0 -0.9080 7.6170 -0.1201 O 0 0 0 0 0 0 0.1027 5.6193 -0.0392 N 0 0 0 0 0 0 0.9908 6.0988 -0.0793 H 0 0 0 0 0 0 2.4163 1.5513 0.0475 N 0 0 0 0 0 0 -0.0353 -0.0609 0.0834 C 0 0 0 0 0 0 -0.0414 -1.2164 0.0941 N 0 0 0 0 0 0 -2.4722 1.8072 -2.8009 Br 0 0 0 0 0 0 -4.7649 -0.1873 2.1401 H 0 0 0 0 0 0 -5.9223 -0.5876 -0.0234 H 0 0 0 0 0 0 -4.9337 0.2689 -2.1394 H 0 0 0 0 0 0 -2.6276 1.0598 2.1975 H 0 0 0 0 0 0 2.5277 0.5405 0.0513 H 0 0 0 0 0 0 3.2946 2.0510 0.0081 H 0 0 0 0 0 0 1.1946 3.4622 0.0189 N 0 3 0 0 0 0 2.1053 3.9259 -0.0076 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 20 1 0 0 0 9 30 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 30 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 3 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03596764 > 24.3059 > 0.000163525 > 1 > ZINC03596764-702 $$$$ ZINC03596766 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.2191 1.1033 -1.2056 C 0 0 0 0 0 0 -4.4388 0.3980 -1.1957 C 0 0 0 0 0 0 -4.9960 -0.0306 0.0227 C 0 0 0 0 0 0 -4.3300 0.2444 1.2309 C 0 0 0 0 0 0 -3.1104 0.9497 1.2208 C 0 0 0 0 0 0 -2.5433 1.3898 0.0027 C 0 0 0 0 0 0 -1.2606 2.1295 -0.0079 C 0 0 0 0 0 0 -0.0324 1.4106 -0.1085 C 0 0 0 0 0 0 1.1963 2.1245 -0.1184 C 0 0 0 0 0 0 0.0558 4.2030 0.0644 C 0 0 0 0 0 0 -1.2022 3.5569 0.0798 C 0 0 0 0 0 0 -2.4209 4.4521 0.1911 C 0 0 0 0 0 0 -3.5644 4.0221 0.2152 O 0 0 0 0 0 0 -2.1858 5.7740 0.2643 N 0 0 0 0 0 0 -3.0023 6.3657 0.3384 H 0 0 0 0 0 0 -0.9909 6.3975 0.2502 C 0 0 0 0 0 0 -0.9000 7.6145 0.3232 O 0 0 0 0 0 0 0.1051 5.6200 0.1519 N 0 0 0 0 0 0 0.9935 6.1008 0.1425 H 0 0 0 0 0 0 2.4106 1.5627 -0.2084 N 0 0 0 0 0 0 -0.0405 -0.0513 -0.2007 C 0 0 0 0 0 0 -0.0460 -1.2046 -0.2735 N 0 0 0 0 0 0 -6.4888 -0.8906 0.0352 Cl 0 0 0 0 0 0 -2.8104 1.4220 -2.1536 H 0 0 0 0 0 0 -4.9530 0.1824 -2.1218 H 0 0 0 0 0 0 -4.7609 -0.0889 2.1646 H 0 0 0 0 0 0 -2.6171 1.1489 2.1611 H 0 0 0 0 0 0 2.5212 0.5539 -0.2772 H 0 0 0 0 0 0 3.2896 2.0630 -0.2161 H 0 0 0 0 0 0 1.1920 3.4677 -0.0331 N 0 3 0 0 0 0 2.1026 3.9324 -0.0445 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 20 1 0 0 0 9 30 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 30 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 3 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03596766 > 29.2904 > 0.000122522 > 1 > ZINC03596766-703 $$$$ ZINC03612738 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.2203 0.9935 0.1788 C 0 0 0 0 0 0 -1.3368 1.7889 -0.1435 C 0 0 0 0 0 0 -1.2127 3.1910 -0.1962 C 0 0 0 0 0 0 0.0298 3.8036 0.0717 C 0 0 0 0 0 0 1.1450 3.0031 0.3992 C 0 0 0 0 0 0 1.0206 1.6013 0.4502 C 0 0 0 0 0 0 0.1668 5.3162 0.0015 C 0 0 0 0 0 0 0.1052 5.8897 -1.4335 C 0 0 0 0 0 0 -0.1516 7.4049 -1.3750 C 0 0 0 0 0 0 -0.4313 7.9116 -2.6715 O 0 0 0 0 0 0 -0.6922 9.2085 -2.8120 C 0 0 0 0 0 0 -0.7295 10.0349 -1.9093 O 0 0 0 0 0 0 -0.9110 9.4690 -4.1335 N 0 0 0 0 0 0 1.3817 5.5933 -2.2470 C 0 0 0 0 0 0 1.4734 4.2082 -2.5363 O 0 0 0 0 0 0 2.5748 3.7269 -3.0956 C 0 0 0 0 0 0 3.5377 4.3826 -3.4736 O 0 0 0 0 0 0 2.4597 2.3696 -3.1662 N 0 0 0 0 0 0 -0.3169 -0.0817 0.2218 H 0 0 0 0 0 0 -2.2901 1.3238 -0.3492 H 0 0 0 0 0 0 -2.0741 3.7935 -0.4461 H 0 0 0 0 0 0 2.1037 3.4592 0.6009 H 0 0 0 0 0 0 1.8782 0.9931 0.6993 H 0 0 0 0 0 0 -0.6433 5.7342 0.6006 H 0 0 0 0 0 0 1.0897 5.6296 0.4913 H 0 0 0 0 0 0 -0.7480 5.4455 -1.9476 H 0 0 0 0 0 0 -1.0035 7.6154 -0.7264 H 0 0 0 0 0 0 0.7115 7.9210 -0.9515 H 0 0 0 0 0 0 -0.8443 8.7045 -4.7839 H 0 0 0 0 0 0 -1.1157 10.4221 -4.3856 H 0 0 0 0 0 0 1.3672 6.1395 -3.1910 H 0 0 0 0 0 0 2.2646 5.9250 -1.6982 H 0 0 0 0 0 0 1.6293 1.9557 -2.7729 H 0 0 0 0 0 0 3.2311 1.8587 -3.5608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03612738 > -76.9058 > 6.25913e-05 > 1 > ZINC03612738-704 $$$$ ZINC03612770 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -2.7517 2.8293 4.8275 C 0 0 0 0 0 0 -2.0347 2.4146 3.5594 C 0 0 0 0 0 0 -1.8510 1.0490 3.2636 C 0 0 0 0 0 0 -1.1819 0.6635 2.0861 C 0 0 0 0 0 0 -0.6885 1.6401 1.1936 C 0 0 0 0 0 0 -0.8730 3.0081 1.4953 C 0 0 0 0 0 0 -1.5421 3.3929 2.6728 C 0 0 0 0 0 0 0.0347 1.2171 -0.0789 C 0 0 0 0 0 0 1.4900 1.7213 -0.0547 C 0 0 0 0 0 0 2.2779 1.0808 -1.0482 O 0 0 0 0 0 0 3.5134 1.5188 -1.2661 C 0 0 0 0 0 0 4.0597 2.4500 -0.6886 O 0 0 0 0 0 0 4.0818 0.7540 -2.2428 N 0 0 0 0 0 0 -0.7440 1.6994 -1.3172 C 0 0 0 0 0 0 -0.2898 1.0555 -2.4993 O 0 0 0 0 0 0 -0.7467 1.4770 -3.6738 C 0 0 0 0 0 0 -1.5368 2.3952 -3.8517 O 0 0 0 0 0 0 -0.1920 0.7119 -4.6581 N 0 0 0 0 0 0 -2.0365 2.9493 5.6415 H 0 0 0 0 0 0 -3.2751 3.7755 4.6870 H 0 0 0 0 0 0 -3.4868 2.0800 5.1227 H 0 0 0 0 0 0 -2.2221 0.2912 3.9386 H 0 0 0 0 0 0 -1.0513 -0.3884 1.8763 H 0 0 0 0 0 0 -0.5031 3.7734 0.8278 H 0 0 0 0 0 0 -1.6747 4.4428 2.8917 H 0 0 0 0 0 0 0.0545 0.1268 -0.0950 H 0 0 0 0 0 0 1.5165 2.8046 -0.1835 H 0 0 0 0 0 0 1.9364 1.5043 0.9168 H 0 0 0 0 0 0 3.5339 0.0096 -2.6366 H 0 0 0 0 0 0 5.0265 0.9796 -2.5080 H 0 0 0 0 0 0 -1.8033 1.4676 -1.1967 H 0 0 0 0 0 0 -0.6634 2.7832 -1.4155 H 0 0 0 0 0 0 0.4389 -0.0210 -4.3856 H 0 0 0 0 0 0 -0.4553 0.9257 -5.6061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03612770 > -75.1404 > 0.000169559 > 1 > ZINC03612770-705 $$$$ ZINC03612948 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -2.6359 6.8422 0.0609 C 0 0 0 0 0 0 -1.5551 5.7440 0.0454 C 0 0 0 0 0 0 -2.0549 4.2658 0.0422 C 0 0 0 0 0 0 -2.9439 4.0156 -1.1986 C 0 0 0 0 0 0 -2.2088 4.1771 -2.4047 O 0 0 0 0 0 0 -2.8390 4.0369 -3.5625 C 0 0 0 0 0 0 -4.0333 3.8079 -3.7077 O 0 0 0 0 0 0 -1.9331 4.1892 -4.5711 N 0 0 0 0 0 0 -2.9216 4.0025 1.2959 C 0 0 0 0 0 0 -2.1651 4.1513 2.4903 O 0 0 0 0 0 0 -2.7745 3.9991 3.6577 C 0 0 0 0 0 0 -3.9660 3.7688 3.8218 O 0 0 0 0 0 0 -1.8507 4.1409 4.6514 N 0 0 0 0 0 0 -0.8870 3.2854 0.0265 C 0 0 0 0 0 0 -1.0554 1.8622 0.0207 C 0 0 0 0 0 0 0.1244 1.1672 0.0065 C 0 0 0 0 0 0 1.4957 2.2318 -0.0004 S 0 0 0 0 0 0 0.4492 3.6227 0.0162 C 0 0 0 0 0 0 -2.1711 7.8285 0.0619 H 0 0 0 0 0 0 -3.2799 6.7969 -0.8172 H 0 0 0 0 0 0 -3.2641 6.7876 0.9499 H 0 0 0 0 0 0 -0.9111 5.9022 0.9113 H 0 0 0 0 0 0 -0.9267 5.9114 -0.8301 H 0 0 0 0 0 0 -3.3475 3.0025 -1.1702 H 0 0 0 0 0 0 -3.8040 4.6858 -1.1978 H 0 0 0 0 0 0 -0.9724 4.3474 -4.3178 H 0 0 0 0 0 0 -2.2737 4.0959 -5.5137 H 0 0 0 0 0 0 -3.7815 4.6726 1.3175 H 0 0 0 0 0 0 -3.3257 2.9897 1.2641 H 0 0 0 0 0 0 -0.8946 4.3017 4.3826 H 0 0 0 0 0 0 -2.1743 4.0379 5.5989 H 0 0 0 0 0 0 -2.0298 1.3947 0.0271 H 0 0 0 0 0 0 0.2725 0.0965 -0.0004 H 0 0 0 0 0 0 0.8969 4.6055 0.0173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 M END > ZINC03612948 > -73.5274 > 0.000119375 > 1 > ZINC03612948-706 $$$$ ZINC03612959 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.1624 1.1656 -0.3291 C 0 0 0 0 0 0 1.2820 1.9980 -0.1476 C 0 0 0 0 0 0 1.1059 3.3829 0.0362 C 0 0 0 0 0 0 -0.1817 3.9561 0.0378 C 0 0 0 0 0 0 -1.3047 3.1080 -0.1382 C 0 0 0 0 0 0 -1.1300 1.7222 -0.3228 C 0 0 0 0 0 0 -0.2445 5.3203 0.2288 O 0 0 0 0 0 0 -1.4724 6.0181 0.0201 C 0 0 0 0 0 0 -1.3666 7.4074 0.6704 C 0 0 0 0 0 0 -0.4133 8.2325 0.0176 O 0 0 0 0 0 0 -0.2800 9.4907 0.4133 C 0 0 0 0 0 0 -0.9055 10.0307 1.3173 O 0 0 0 0 0 0 0.6693 10.0913 -0.3605 N 0 0 0 0 0 0 -1.8840 6.0579 -1.4665 C 0 0 0 0 0 0 -0.8174 6.5085 -2.2891 O 0 0 0 0 0 0 -1.0626 6.7954 -3.5587 C 0 0 0 0 0 0 -2.1567 6.7553 -4.1076 O 0 0 0 0 0 0 0.1130 7.1379 -4.1604 N 0 0 0 0 0 0 0.2947 0.1024 -0.4703 H 0 0 0 0 0 0 2.2764 1.5761 -0.1484 H 0 0 0 0 0 0 1.9689 4.0175 0.1759 H 0 0 0 0 0 0 -2.3140 3.4866 -0.1339 H 0 0 0 0 0 0 -1.9910 1.0838 -0.4582 H 0 0 0 0 0 0 -2.2611 5.5165 0.5801 H 0 0 0 0 0 0 -2.3420 7.8956 0.6387 H 0 0 0 0 0 0 -1.0961 7.3046 1.7221 H 0 0 0 0 0 0 1.1043 9.5383 -1.0786 H 0 0 0 0 0 0 0.8715 11.0591 -0.1724 H 0 0 0 0 0 0 -2.1841 5.0677 -1.8084 H 0 0 0 0 0 0 -2.7523 6.7081 -1.5852 H 0 0 0 0 0 0 0.9516 7.0844 -3.6080 H 0 0 0 0 0 0 0.0784 7.3630 -5.1409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03612959 > -79.5005 > 8.28667e-05 > 1 > ZINC03612959-707 $$$$ ZINC03619911 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.3730 1.8672 -0.5269 C 0 0 0 0 0 0 -0.0189 1.2505 -0.2367 C 0 0 0 0 0 0 1.1600 2.0209 -0.2133 C 0 0 0 0 0 0 2.3344 1.2910 0.0694 C 0 0 0 0 0 0 2.3413 -0.0319 0.3011 N 0 0 0 0 0 0 1.1652 -0.6162 0.2550 C 0 0 0 0 0 0 -0.0086 -0.0734 -0.0041 N 0 0 0 0 0 0 1.1545 -1.9485 0.4940 N 0 0 0 0 0 0 3.9197 2.0625 0.1257 S 0 0 0 0 0 0 3.5117 3.7465 -0.2311 C 0 0 0 0 0 0 2.2578 4.1947 -0.4402 C 0 0 0 0 0 0 1.1553 3.3523 -0.4496 N 0 0 0 0 0 0 1.9980 5.6033 -0.7840 C 0 0 0 0 0 0 0.9007 6.2745 -0.2029 C 0 0 0 0 0 0 0.6459 7.6229 -0.5196 C 0 0 0 0 0 0 1.4883 8.3077 -1.4172 C 0 0 0 0 0 0 2.5866 7.6426 -1.9965 C 0 0 0 0 0 0 2.8434 6.2948 -1.6781 C 0 0 0 0 0 0 1.2460 9.5895 -1.7184 N 0 0 0 0 0 0 -1.6011 2.6383 0.2086 H 0 0 0 0 0 0 -1.3775 2.3166 -1.5197 H 0 0 0 0 0 0 -2.1644 1.1180 -0.4894 H 0 0 0 0 0 0 0.3220 -2.4508 0.2366 H 0 0 0 0 0 0 2.0412 -2.4234 0.4653 H 0 0 0 0 0 0 4.3532 4.4225 -0.2589 H 0 0 0 0 0 0 0.2759 3.7807 -0.7009 H 0 0 0 0 0 0 0.2603 5.7625 0.4996 H 0 0 0 0 0 0 -0.1966 8.1228 -0.0650 H 0 0 0 0 0 0 3.2388 8.1546 -2.6885 H 0 0 0 0 0 0 3.6833 5.7924 -2.1344 H 0 0 0 0 0 0 1.9153 10.1302 -2.2466 H 0 0 0 0 0 0 0.5580 10.1204 -1.2047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03619911 > -122.154 > 8.32315e-05 > 1 > ZINC03619911-708 $$$$ ZINC03620704 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.3750 8.7792 0.5091 C 0 0 0 0 0 0 -4.6151 9.0224 -0.8568 C 0 0 0 0 0 0 -4.0911 8.1464 -1.8265 C 0 0 0 0 0 0 -3.3298 7.0311 -1.4299 C 0 0 0 0 0 0 -3.0838 6.7790 -0.0646 C 0 0 0 0 0 0 -3.6129 7.6630 0.9079 C 0 0 0 0 0 0 -2.3046 5.6272 0.2234 N 0 0 0 0 0 0 -1.8970 5.1140 1.3955 C 0 0 0 0 0 0 -2.1546 5.5991 2.4936 O 0 0 0 0 0 0 -1.0559 3.8381 1.3311 C 0 0 0 0 0 0 -0.7363 3.2080 -0.3550 S 0 0 0 0 0 0 0.2235 1.7945 0.0594 C 0 0 0 0 0 0 0.7057 0.9833 -0.8896 N 0 0 0 0 0 0 0.5903 1.0708 -1.8833 H 0 0 0 0 0 0 1.3580 0.0600 -0.1818 C 0 0 0 0 0 0 1.3076 0.2510 1.1317 N 0 0 0 0 0 0 0.5551 1.4016 1.2936 N 0 0 0 0 0 0 2.0109 -0.9806 -0.8042 N 0 0 0 0 0 0 -2.8274 6.1904 -2.3672 F 0 0 0 0 0 0 -4.7753 9.4492 1.2568 H 0 0 0 0 0 0 -5.1998 9.8791 -1.1601 H 0 0 0 0 0 0 -4.2706 8.3257 -2.8760 H 0 0 0 0 0 0 -3.4508 7.5106 1.9638 H 0 0 0 0 0 0 -2.0059 5.1049 -0.5900 H 0 0 0 0 0 0 -1.5640 3.0670 1.9114 H 0 0 0 0 0 0 -0.1043 4.0334 1.8269 H 0 0 0 0 0 0 2.0428 -1.1159 -1.8017 H 0 0 0 0 0 0 2.4937 -1.6598 -0.2327 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03620704 > -48.8119 > 5.23425e-05 > 1 > ZINC03620704-709 $$$$ ZINC03649663 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.7580 0.1909 -0.8030 C 0 0 0 0 0 0 -3.9849 -0.5015 -0.7684 C 0 0 0 0 0 0 -4.9945 -0.1057 0.1286 C 0 0 0 0 0 0 -4.7797 0.9845 0.9921 C 0 0 0 0 0 0 -3.5536 1.6778 0.9609 C 0 0 0 0 0 0 -2.5346 1.2818 0.0673 C 0 0 0 0 0 0 -1.2593 2.0265 0.0574 C 0 0 0 0 0 0 -0.0363 1.4303 0.0320 C 0 0 0 0 0 0 1.1778 2.2465 -0.0319 C 0 0 0 0 0 0 2.3283 1.8140 -0.0393 O 0 0 0 0 0 0 0.9630 3.5781 -0.0875 N 0 0 0 0 0 0 1.7884 4.1515 -0.1311 H 0 0 0 0 0 0 -0.3033 4.1578 -0.0876 C 0 0 0 0 0 0 -1.3667 3.4251 -0.0183 N 0 0 0 0 0 0 -0.2868 5.5356 -0.1602 N 0 0 0 0 0 0 -1.4644 6.3509 -0.3811 C 0 0 0 0 0 0 -1.0949 7.8216 -0.1672 C 0 0 0 0 0 0 0.1433 8.0637 -0.8190 O 0 0 0 0 0 0 0.1577 0.0164 0.0968 C 0 0 0 0 0 0 0.2577 -1.1389 0.1367 N 0 0 0 0 0 0 -6.1731 -0.7702 0.1582 F 0 0 0 0 0 0 -2.0000 -0.1204 -1.5067 H 0 0 0 0 0 0 -4.1558 -1.3372 -1.4307 H 0 0 0 0 0 0 -5.5585 1.2863 1.6763 H 0 0 0 0 0 0 -3.3941 2.5163 1.6235 H 0 0 0 0 0 0 0.5286 6.1171 -0.3347 H 0 0 0 0 0 0 -1.8110 6.1913 -1.4033 H 0 0 0 0 0 0 -2.2753 6.0523 0.2857 H 0 0 0 0 0 0 -1.8742 8.4751 -0.5630 H 0 0 0 0 0 0 -0.9916 8.0419 0.8969 H 0 0 0 0 0 0 0.3091 8.9966 -0.8145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 3 0 0 0 M END > ZINC03649663 > -17.2433 > 4.6939e-05 > 1 > ZINC03649663-710 $$$$ ZINC03649663 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.8756 0.3871 -0.8669 C 0 0 0 0 0 0 -4.0899 -0.3263 -0.8236 C 0 0 0 0 0 0 -4.9841 -0.1349 0.2465 C 0 0 0 0 0 0 -4.6648 0.7698 1.2766 C 0 0 0 0 0 0 -3.4514 1.4853 1.2381 C 0 0 0 0 0 0 -2.5522 1.2938 0.1666 C 0 0 0 0 0 0 -1.2940 2.0581 0.1364 C 0 0 0 0 0 0 -0.0745 1.4964 -0.0446 C 0 0 0 0 0 0 1.1150 2.3561 -0.1088 C 0 0 0 0 0 0 2.2452 1.8986 -0.2518 O 0 0 0 0 0 0 0.9162 3.7442 -0.0023 N 0 0 0 0 0 0 -2.3349 3.8324 0.3321 H 0 0 0 0 0 0 -0.2768 4.2182 0.1364 C 0 0 0 0 0 0 -1.4154 3.4379 0.2101 N 0 0 0 0 0 0 -0.4888 5.5697 0.2365 N 0 0 0 0 0 0 -1.2961 6.2979 -0.7235 C 0 0 0 0 0 0 -1.1282 7.7985 -0.4726 C 0 0 0 0 0 0 0.2625 8.0562 -0.4105 O 0 0 0 0 0 0 0.1363 0.0863 -0.1549 C 0 0 0 0 0 0 0.1992 -1.0697 -0.2482 N 0 0 0 0 0 0 -6.1517 -0.8167 0.2842 F 0 0 0 0 0 0 -2.2019 0.2304 -1.6977 H 0 0 0 0 0 0 -4.3389 -1.0243 -1.6096 H 0 0 0 0 0 0 -5.3535 0.9061 2.0974 H 0 0 0 0 0 0 -3.2105 2.1661 2.0420 H 0 0 0 0 0 0 0.3531 6.1347 0.3487 H 0 0 0 0 0 0 -0.9612 6.0480 -1.7324 H 0 0 0 0 0 0 -2.3451 6.0109 -0.6463 H 0 0 0 0 0 0 -1.5887 8.3797 -1.2734 H 0 0 0 0 0 0 -1.5992 8.0953 0.4663 H 0 0 0 0 0 0 0.4040 8.9906 -0.3452 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 3 0 0 0 M END > ZINC03649663 > -16.6475 > 0.000115835 > 1 > ZINC03649663-711 $$$$ ZINC03649663 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.8602 0.3623 -0.8385 C 0 0 0 0 0 0 -4.1067 -0.2947 -0.7940 C 0 0 0 0 0 0 -5.0411 0.0354 0.2040 C 0 0 0 0 0 0 -4.7285 1.0237 1.1544 C 0 0 0 0 0 0 -3.4802 1.6766 1.1065 C 0 0 0 0 0 0 -2.5257 1.3510 0.1161 C 0 0 0 0 0 0 -1.2230 2.0520 0.0815 C 0 0 0 0 0 0 0.0402 1.4179 0.1088 C 0 0 0 0 0 0 1.1582 2.2724 0.0626 C 0 0 0 0 0 0 2.4369 1.7893 0.0845 O 0 0 0 0 0 0 1.0215 3.6056 -0.0019 N 0 0 0 0 0 0 2.4892 0.8489 0.1447 H 0 0 0 0 0 0 -0.2045 4.0884 -0.0144 C 0 0 0 0 0 0 -1.3275 3.3935 0.0285 N 0 0 0 0 0 0 -0.3052 5.4470 -0.0723 N 0 0 0 0 0 0 -1.4855 6.2155 -0.4121 C 0 0 0 0 0 0 -1.2001 7.7050 -0.2123 C 0 0 0 0 0 0 -0.0629 8.0469 -0.9840 O 0 0 0 0 0 0 0.1832 -0.0279 0.2049 C 0 0 0 0 0 0 0.3044 -1.1749 0.2791 N 0 0 0 0 0 0 -6.2384 -0.5930 0.2472 F 0 0 0 0 0 0 -2.1543 0.1053 -1.6147 H 0 0 0 0 0 0 -4.3509 -1.0513 -1.5252 H 0 0 0 0 0 0 -5.4496 1.2809 1.9162 H 0 0 0 0 0 0 -3.2471 2.4431 1.8319 H 0 0 0 0 0 0 0.5639 5.9334 -0.2454 H 0 0 0 0 0 0 -1.7570 6.0086 -1.4480 H 0 0 0 0 0 0 -2.3232 5.8987 0.2108 H 0 0 0 0 0 0 -2.0571 8.3025 -0.5271 H 0 0 0 0 0 0 -1.0145 7.9275 0.8399 H 0 0 0 0 0 0 0.1074 8.9721 -0.8849 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 3 0 0 0 M END > ZINC03649663 > -119.366 > 8.9676e-05 > 1 > ZINC03649663-712 $$$$ ZINC03659959 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0689 8.7473 -0.1614 C 0 0 0 0 0 0 0.0057 10.1545 -0.1775 C 0 0 0 0 0 0 -1.2439 10.7952 -0.1851 C 0 0 0 0 0 0 -2.4319 10.0462 -0.1944 C 0 0 0 0 0 0 -2.3688 8.6384 -0.1629 C 0 0 0 0 0 0 -1.1196 7.9759 -0.1483 C 0 0 0 0 0 0 -1.1245 6.6247 -0.1240 N 0 0 0 0 0 0 -0.0440 5.7411 -0.1231 C 0 0 0 0 0 0 -0.0820 4.3855 -0.0637 C 0 0 0 0 0 0 1.1756 3.6153 -0.0748 C 0 0 0 0 0 0 2.2979 4.1166 -0.1377 O 0 0 0 0 0 0 1.0659 2.2776 -0.0110 N 0 0 0 0 0 0 -0.0735 1.5498 0.0624 C 0 0 0 0 0 0 -0.0690 -0.1030 0.1365 S 0 0 0 0 0 0 -1.2179 2.2734 0.0703 N 0 0 0 0 0 0 -1.3367 3.6106 0.0140 C 0 0 0 0 0 0 -2.4653 4.1076 0.0288 O 0 0 0 0 0 0 -3.6065 10.7007 -0.2465 N 0 0 0 0 0 0 -1.3492 12.1488 -0.1429 O 0 0 0 0 0 0 1.0453 8.2907 -0.1488 H 0 0 0 0 0 0 0.9128 10.7401 -0.1694 H 0 0 0 0 0 0 -3.2811 8.0608 -0.1602 H 0 0 0 0 0 0 -2.0448 6.1940 -0.0842 H 0 0 0 0 0 0 0.9179 6.2272 -0.1820 H 0 0 0 0 0 0 1.9334 1.7620 -0.0187 H 0 0 0 0 0 0 -2.0808 1.7531 0.1240 H 0 0 0 0 0 0 -4.4300 10.1177 -0.2969 H 0 0 0 0 0 0 -3.6381 11.4384 -0.9379 H 0 0 0 0 0 0 -2.2429 12.3194 0.1249 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03659959 > -19.8978 > 9.04823e-05 > 1 > ZINC03659959-713 $$$$ ZINC03663636 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.6754 3.3512 -0.0706 C 0 0 0 0 0 0 -3.6641 2.0042 -0.0341 C 0 0 0 0 0 0 -4.8503 1.1885 -0.0024 C 0 0 0 0 0 0 -6.1410 1.6049 0.2182 C 0 0 0 0 0 0 -7.0945 0.5452 0.1668 C 0 0 0 0 0 0 -6.5248 -0.6715 -0.1001 C 0 0 0 0 0 0 -4.7998 -0.5405 -0.2972 S 0 0 0 0 0 0 -2.4818 1.2789 0.0014 N 0 0 0 0 0 0 -1.2167 1.8621 -0.0124 N 0 0 0 0 0 0 -0.1042 1.1155 0.0167 C 0 0 0 0 0 0 -0.1525 -0.1174 0.0580 O 0 0 0 0 0 0 1.1720 1.8984 -0.0052 C 0 0 0 0 0 0 2.5110 1.3928 0.0153 C 0 0 0 0 0 0 3.3813 2.3663 -0.0140 N 0 0 0 0 0 0 2.6047 3.5311 -0.0543 O 0 0 0 0 0 0 1.2379 3.2127 -0.0479 N 0 0 0 0 0 0 2.9369 0.0588 0.0601 N 0 0 0 0 0 0 -4.6050 3.9000 -0.0922 H 0 0 0 0 0 0 -2.7745 3.9442 -0.0824 H 0 0 0 0 0 0 -6.4373 2.6236 0.4186 H 0 0 0 0 0 0 -8.1504 0.7132 0.3245 H 0 0 0 0 0 0 -7.0074 -1.6337 -0.1962 H 0 0 0 0 0 0 -2.4993 0.2639 0.0379 H 0 0 0 0 0 0 -1.1799 2.8705 -0.0474 H 0 0 0 0 0 0 2.2667 -0.6995 0.0830 H 0 0 0 0 0 0 3.9179 -0.1743 0.0706 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC03663636 > 20.5958 > 0.000115531 > 1 > ZINC03663636-714 $$$$ ZINC03672239 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.6371 -2.1538 5.7810 C 0 0 0 0 0 0 -0.4083 -0.6554 6.0309 C 0 0 0 0 0 0 -0.2055 -0.1100 7.2770 C 0 0 0 0 0 0 -0.0314 1.3544 7.4761 C 0 0 0 0 0 0 -0.0432 2.1970 6.5759 O 0 0 0 0 0 0 0.1457 1.7934 8.7312 N 0 0 0 0 0 0 0.1908 1.0491 9.8393 C 0 0 0 0 0 0 0.3540 1.5486 10.9450 O 0 0 0 0 0 0 0.0517 -0.2694 9.6767 N 0 0 0 0 0 0 -0.1299 -0.9257 8.5199 C 0 0 0 0 0 0 -0.2129 -2.1515 8.5867 O 0 0 0 0 0 0 -0.4695 0.1253 4.8703 N 0 0 0 0 0 0 -0.2949 -0.3755 3.5820 N 0 0 0 0 0 0 0.1327 0.4141 2.5889 C 0 0 0 0 0 0 0.3494 1.6169 2.7530 O 0 0 0 0 0 0 0.2501 -0.2280 1.2304 C 0 0 0 0 0 0 0.6068 -1.5956 1.1246 C 0 0 0 0 0 0 0.7188 -2.2174 -0.1340 C 0 0 0 0 0 0 0.4841 -1.4770 -1.3060 C 0 0 0 0 0 0 0.1510 -0.1134 -1.2180 C 0 0 0 0 0 0 0.0432 0.5173 0.0367 C 0 0 0 0 0 0 -0.2602 1.8498 0.0521 O 0 0 0 0 0 0 -0.9393 -2.4217 4.7710 H 0 0 0 0 0 0 0.2667 -2.7186 6.0139 H 0 0 0 0 0 0 -1.4395 -2.5229 6.4209 H 0 0 0 0 0 0 0.2562 2.7882 8.8503 H 0 0 0 0 0 0 0.0942 -0.8342 10.5104 H 0 0 0 0 0 0 -0.3098 1.1348 4.9533 H 0 0 0 0 0 0 -0.5374 -1.3436 3.4393 H 0 0 0 0 0 0 0.8089 -2.1836 2.0077 H 0 0 0 0 0 0 0.9893 -3.2617 -0.2021 H 0 0 0 0 0 0 0.5693 -1.9490 -2.2740 H 0 0 0 0 0 0 -0.0159 0.4581 -2.1199 H 0 0 0 0 0 0 -0.1298 2.2290 0.9167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 M END > ZINC03672239 > -4.18009 > 5.80887e-05 > 1 > ZINC03672239-715 $$$$ ZINC03708116 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.1974 2.1058 -0.0635 C 0 0 0 0 0 0 -0.0295 1.4126 0.0292 C 0 0 0 0 0 0 -1.2219 2.1604 0.1269 C 0 0 0 0 0 0 -1.2380 3.5077 0.1336 N 0 0 0 0 0 0 -0.0639 4.1690 0.0442 C 0 0 0 0 0 0 1.1775 3.5113 -0.0559 C 0 0 0 0 0 0 2.8013 4.4930 -0.1794 Br 0 0 0 0 0 0 -0.0580 -0.0679 0.0232 C 0 0 0 0 0 0 1.0476 -0.7624 -0.0424 N 0 0 0 0 0 0 0.5943 -2.0980 -0.0385 N 0 3 0 0 0 0 1.4724 -3.1339 0.0192 C 0 0 0 0 0 0 1.0453 -4.3912 0.1732 N 0 0 0 0 0 0 2.7895 -2.9064 -0.0601 N 0 0 0 0 0 0 -0.7776 -2.1205 0.0099 C 0 0 0 0 0 0 -1.2118 -0.9188 0.0646 C 0 0 0 0 0 0 -2.7010 -0.8402 0.0768 C 0 0 0 0 0 0 -3.0091 -2.3801 -0.0076 C 0 0 0 0 0 0 -1.7220 -3.1142 -0.0805 N 0 0 0 0 0 0 2.1446 1.5928 -0.1406 H 0 0 0 0 0 0 -2.1914 1.6966 0.2055 H 0 0 0 0 0 0 -0.1162 5.2479 0.0528 H 0 0 0 0 0 0 0.0540 -4.5207 0.3584 H 0 0 0 0 0 0 1.6506 -5.1976 0.2162 H 0 0 0 0 0 0 3.0925 -1.9442 -0.1599 H 0 0 0 0 0 0 3.4954 -3.6261 -0.0160 H 0 0 0 0 0 0 -3.0758 -0.3936 0.9991 H 0 0 0 0 0 0 -3.0841 -0.2942 -0.7867 H 0 0 0 0 0 0 -3.5711 -2.7080 0.8691 H 0 0 0 0 0 0 -3.6207 -2.6044 -0.8836 H 0 0 0 0 0 0 -1.6702 -3.7418 -0.8759 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M CHG 1 10 1 M END > ZINC03708116 > 68.0114 > 0.000106663 > 1 > ZINC03708116-716 $$$$ ZINC03772029 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.8062 1.4532 -1.3821 C 0 0 0 0 0 0 0.5542 0.0233 -1.5402 N 0 0 0 0 0 0 -0.4022 -0.3902 -2.4156 C 0 0 0 0 0 0 -1.0995 0.3497 -3.1127 O 0 0 0 0 0 0 -0.5500 -1.9039 -2.4704 C 0 0 0 0 0 0 0.1845 -2.6815 -1.7367 N 0 0 0 0 0 0 1.1284 -2.0857 -0.8835 C 0 0 0 0 0 0 1.3503 -0.8083 -0.7489 N 0 0 0 0 0 0 1.9245 -2.8963 -0.0999 N 0 0 0 0 0 0 2.0854 -4.2279 0.0376 C 0 0 0 0 0 0 0.9817 -5.1137 0.0428 C 0 0 0 0 0 0 1.1789 -6.4994 0.2048 C 0 0 0 0 0 0 2.4836 -7.0008 0.3679 C 0 0 0 0 0 0 3.5885 -6.1299 0.3768 C 0 0 0 0 0 0 3.3891 -4.7444 0.2127 C 0 0 0 0 0 0 2.7573 -8.7561 0.5925 S 0 0 0 0 0 0 1.4572 -9.4368 0.6481 O 0 0 0 0 0 0 3.8219 -9.2072 -0.3122 O 0 0 0 0 0 0 3.3926 -8.8328 2.1659 N 0 0 0 0 0 0 -1.5164 -2.3142 -3.3590 N 0 0 0 0 0 0 1.5910 1.6550 -0.6522 H 0 0 0 0 0 0 1.1126 1.8938 -2.3321 H 0 0 0 0 0 0 -0.0980 1.9655 -1.0499 H 0 0 0 0 0 0 2.6424 -2.3792 0.3779 H 0 0 0 0 0 0 -0.0238 -4.7369 -0.0848 H 0 0 0 0 0 0 0.3368 -7.1761 0.2003 H 0 0 0 0 0 0 4.5809 -6.5377 0.5046 H 0 0 0 0 0 0 4.2492 -4.0903 0.2122 H 0 0 0 0 0 0 2.6313 -8.7001 2.8274 H 0 0 0 0 0 0 3.8147 -9.7506 2.2880 H 0 0 0 0 0 0 -1.7433 -3.2725 -3.5590 H 0 0 0 0 0 0 -2.0246 -1.6185 -3.8901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03772029 > -23.3143 > 0.00015477 > 1 > ZINC03772029-717 $$$$ ZINC03777877 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.6535 -2.7639 0.3972 C 0 0 0 0 0 0 -2.6100 -3.7976 0.4416 C 0 0 0 0 0 0 -3.6831 -2.9865 -1.5370 C 0 0 0 0 0 0 -2.7522 -1.9254 -1.6391 C 0 0 0 0 0 0 -1.7302 -1.8242 -0.6503 C 0 0 0 0 0 0 -0.9951 -0.7083 -1.0137 N 0 0 0 0 0 0 -1.5984 -0.2401 -2.1265 C 0 0 0 0 0 0 -2.6572 -0.9159 -2.5788 N 0 0 0 0 0 0 0.1964 -0.1524 -0.3103 C 0 0 1 0 0 0 0.1992 -0.5894 0.6894 H 0 0 0 0 0 0 1.5301 -0.3463 -0.9779 C 0 0 0 0 0 0 1.8769 -1.3083 -1.8520 C 0 0 0 0 0 0 1.0774 -2.3346 -2.1897 F 0 0 0 0 0 0 3.0630 -1.3440 -2.4802 F 0 0 0 0 0 0 2.3387 0.8730 -0.6367 C 0 0 1 0 0 0 2.7406 1.3254 -1.5451 H 0 0 0 0 0 0 1.3084 1.7962 0.0680 C 0 0 2 0 0 0 1.4544 1.7582 1.1501 H 0 0 0 0 0 0 0.0330 1.2191 -0.2294 O 0 0 0 0 0 0 1.3402 3.2548 -0.4213 C 0 0 0 0 0 0 0.5632 4.0679 0.4371 O 0 0 0 0 0 0 3.3745 0.5269 0.2632 O 0 0 0 0 0 0 -4.6655 -3.1276 -2.4344 N 0 0 0 0 0 0 -0.8816 -2.6962 1.1538 H 0 0 0 0 0 0 -2.6288 -4.5632 1.2111 H 0 0 0 0 0 0 -1.2352 0.6465 -2.6279 H 0 0 0 0 0 0 2.3659 3.6262 -0.4015 H 0 0 0 0 0 0 0.9825 3.3346 -1.4483 H 0 0 0 0 0 0 0.6509 4.9728 0.1760 H 0 0 0 0 0 0 4.1683 0.3435 -0.2203 H 0 0 0 0 0 0 -5.3885 -3.8279 -2.3944 H 0 0 0 0 0 0 -4.7352 -2.4390 -3.1752 H 0 0 0 0 0 0 -3.5728 -3.8676 -0.5123 N 0 3 0 0 0 0 -4.2420 -4.6368 -0.4348 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 25 1 0 0 0 2 33 2 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03777877 > 9_R_19_6_11_10 > 15_S_22_17_11_16 > 17_R_19_15_20_18 > 63.341 > 0.000110652 > 1 > 9_R_19_6_11_10 > 15_S_22_17_11_16 > 17_R_19_15_20_18 > 9_R_19_6_11_10 > 15_S_22_17_11_16 > 17_R_19_15_20_18 > ZINC03777877-718 $$$$ ZINC03777889 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4689 -2.8846 1.7982 C 0 0 0 0 0 0 1.3499 -4.2723 2.0036 C 0 0 0 0 0 0 3.2429 -4.7087 0.6065 C 0 0 0 0 0 0 3.4140 -3.3246 0.3597 C 0 0 0 0 0 0 2.5086 -2.4131 0.9736 C 0 0 0 0 0 0 2.9144 -1.1571 0.5522 N 0 0 0 0 0 0 3.9798 -1.3927 -0.2458 C 0 0 0 0 0 0 4.3510 -2.6638 -0.4137 N 0 0 0 0 0 0 2.2803 0.1339 0.9642 C 0 0 1 0 0 0 2.5620 0.2764 2.0094 H 0 0 0 0 0 0 2.6121 1.3570 0.1428 C 0 0 0 0 0 0 3.8125 1.9598 0.0577 C 0 0 0 0 0 0 4.0037 3.0805 -0.6575 F 0 0 0 0 0 0 1.3052 1.8693 -0.3990 C 0 0 1 0 0 0 1.1904 1.5207 -1.4265 H 0 0 0 0 0 0 0.2842 1.1938 0.5340 C 0 0 2 0 0 0 0.1841 1.7685 1.4577 H 0 0 0 0 0 0 0.9084 -0.0543 0.8348 O 0 0 0 0 0 0 -1.0904 0.9512 -0.1087 C 0 0 0 0 0 0 -1.9896 0.4407 0.8596 O 0 0 0 0 0 0 1.2198 3.2782 -0.3347 O 0 0 0 0 0 0 4.0616 -5.6134 0.0569 N 0 0 0 0 0 0 0.7657 -2.1884 2.2438 H 0 0 0 0 0 0 0.5745 -4.7203 2.6171 H 0 0 0 0 0 0 4.5204 -0.5930 -0.7312 H 0 0 0 0 0 0 4.7313 1.6292 0.5194 H 0 0 0 0 0 0 -1.4847 1.8970 -0.4843 H 0 0 0 0 0 0 -1.0184 0.2686 -0.9559 H 0 0 0 0 0 0 -2.8722 0.5165 0.5269 H 0 0 0 0 0 0 2.0020 3.6530 -0.7203 H 0 0 0 0 0 0 4.7987 -5.2830 -0.5551 H 0 0 0 0 0 0 3.9719 -6.6111 0.1638 H 0 0 0 0 0 0 2.2309 -5.1184 1.4108 N 0 3 0 0 0 0 2.1001 -6.1161 1.5918 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 33 2 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03777889 > 9_R_18_6_11_10 > 14_S_21_16_11_15 > 16_R_18_14_19_17 > 60.2457 > 0.000167625 > 1 > 9_R_18_6_11_10 > 14_S_21_16_11_15 > 16_R_18_14_19_17 > 9_R_18_6_11_10 > 14_S_21_16_11_15 > 16_R_18_14_19_17 > ZINC03777889-719 $$$$ ZINC03777895 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.4049 4.8654 3.1350 C 0 0 0 0 0 0 1.4532 4.8878 2.3700 C 0 0 0 0 0 0 0.2970 4.9290 1.4450 C 0 0 1 0 0 0 -0.4709 4.2558 1.8290 H 0 0 0 0 0 0 -0.2196 6.3423 1.1945 C 0 0 1 0 0 0 -0.1458 6.9854 2.0741 H 0 0 0 0 0 0 0.6277 6.8545 -0.0039 C 0 0 2 0 0 0 -0.0232 7.2618 -0.7801 H 0 0 0 0 0 0 1.3085 5.6947 -0.4977 O 0 0 0 0 0 0 0.6643 4.5719 -0.0014 C 0 0 1 0 0 0 -0.2096 4.3456 -0.6170 H 0 0 0 0 0 0 1.5531 3.3798 -0.1390 N 0 0 0 0 0 0 2.8601 3.3316 -0.4751 C 0 0 0 0 0 0 3.4293 2.1242 -0.5391 N 0 0 0 0 0 0 2.3610 1.3072 -0.2195 C 0 0 0 0 0 0 1.1785 2.0601 0.0334 C 0 0 0 0 0 0 -0.0250 1.4130 0.3747 C 0 0 0 0 0 0 -0.0281 0.0066 0.4582 C 0 0 0 0 0 0 2.2915 -0.1027 -0.1209 C 0 0 0 0 0 0 3.3694 -0.8609 -0.3527 N 0 0 0 0 0 0 1.6886 7.8993 0.3938 C 0 0 0 0 0 0 2.1722 8.5565 -0.7614 O 0 0 0 0 0 0 -1.5853 6.2403 0.8268 O 0 0 0 0 0 0 3.2290 4.8626 3.8153 H 0 0 0 0 0 0 3.4197 4.2343 -0.6799 H 0 0 0 0 0 0 -0.9255 1.9842 0.5677 H 0 0 0 0 0 0 -0.9078 -0.5757 0.7141 H 0 0 0 0 0 0 3.3759 -1.8680 -0.3624 H 0 0 0 0 0 0 4.2266 -0.3943 -0.6272 H 0 0 0 0 0 0 1.2467 8.6551 1.0443 H 0 0 0 0 0 0 2.5098 7.4377 0.9432 H 0 0 0 0 0 0 2.8331 9.1857 -0.5120 H 0 0 0 0 0 0 -1.9044 7.1008 0.5899 H 0 0 0 0 0 0 1.1128 -0.6863 0.2105 N 0 3 0 0 0 0 1.0579 -1.7046 0.2851 H 0 0 0 0 0 0 1 2 3 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 34 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03777895 > 3_S_10_5_2_4 > 5_S_23_7_3_6 > 7_R_9_5_21_8 > 10_R_9_12_3_11 > 69.234 > 6.21292e-05 > 1 > 3_S_10_5_2_4 > 5_S_23_7_3_6 > 7_R_9_5_21_8 > 10_R_9_12_3_11 > 3_S_10_5_2_4 > 5_S_23_7_3_6 > 7_R_9_5_21_8 > 10_R_9_12_3_11 > ZINC03777895-720 $$$$ ZINC03794803 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.2345 -5.0284 -1.9083 C 0 0 0 0 0 0 1.6672 -6.3506 -2.1257 C 0 0 0 0 0 0 3.4790 -6.0842 -0.5861 C 0 0 0 0 0 0 3.0924 -4.7480 -0.3217 C 0 0 0 0 0 0 1.9532 -4.2264 -1.0005 C 0 0 0 0 0 0 1.8291 -2.9249 -0.5431 N 0 0 0 0 0 0 2.8510 -2.7620 0.3239 C 0 0 0 0 0 0 3.6552 -3.8092 0.5229 N 0 0 0 0 0 0 0.7962 -1.9378 -0.9711 C 0 0 1 0 0 0 0.9065 -1.8336 -2.0522 H 0 0 0 0 0 0 -0.6000 -2.3829 -0.5109 C 0 0 1 0 0 0 -0.5272 -3.0114 0.3792 H 0 0 0 0 0 0 -1.2766 -1.0499 -0.1819 C 0 0 1 0 0 0 -1.9749 -1.1381 0.6532 H 0 0 0 0 0 0 -0.0997 -0.1679 0.1548 C 0 0 0 0 0 0 -0.0983 0.9358 0.9199 C 0 0 0 0 0 0 1.0148 1.6197 1.2314 F 0 0 0 0 0 0 -1.2088 1.4609 1.4625 F 0 0 0 0 0 0 1.0490 -0.7292 -0.3292 O 0 0 0 0 0 0 -1.9428 -0.5815 -1.3526 O 0 0 0 0 0 0 -1.3422 -2.9926 -1.5384 O 0 0 0 0 0 0 4.5416 -6.6264 0.0203 N 0 0 0 0 0 0 0.3598 -4.6418 -2.4202 H 0 0 0 0 0 0 1.1690 -7.0376 -2.8028 H 0 0 0 0 0 0 3.0142 -1.8235 0.8362 H 0 0 0 0 0 0 -2.3808 0.2360 -1.1498 H 0 0 0 0 0 0 -1.8446 -2.2504 -1.8886 H 0 0 0 0 0 0 5.0680 -6.0508 0.6676 H 0 0 0 0 0 0 4.8800 -7.5624 -0.1356 H 0 0 0 0 0 0 2.7576 -6.8200 -1.4673 N 0 3 0 0 0 0 3.0292 -7.7865 -1.6608 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 30 2 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03794803 > 9_R_19_6_11_10 > 11_R_21_9_13_12 > 13_S_20_15_11_14 > 36.4805 > 0.000145742 > 1 > 9_R_19_6_11_10 > 11_R_21_9_13_12 > 13_S_20_15_11_14 > 9_R_19_6_11_10 > 11_R_21_9_13_12 > 13_S_20_15_11_14 > ZINC03794803-721 $$$$ ZINC03801486 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.1647 5.0743 -3.9799 C 0 0 0 0 0 0 -1.5757 4.4070 -2.7965 C 0 0 0 0 0 0 0.6636 4.3009 -2.0846 C 0 0 0 0 0 0 1.1642 4.9485 -3.2425 C 0 0 0 0 0 0 0.2076 5.3456 -4.2126 C 0 0 0 0 0 0 0.5996 5.9649 -5.3367 N 0 0 0 0 0 0 2.5408 5.0624 -3.1901 N 0 0 0 0 0 0 2.8149 4.5029 -2.0103 C 0 0 0 0 0 0 1.7712 4.0239 -1.2883 N 0 0 0 0 0 0 1.7201 3.4272 0.0490 C 0 0 1 0 0 0 1.2590 4.1536 0.7214 H 0 0 0 0 0 0 0.9062 2.1086 0.0503 C 0 0 1 0 0 0 1.0335 1.5908 -0.9035 H 0 0 0 0 0 0 1.4981 1.2115 1.1626 C 0 0 1 0 0 0 1.5613 0.1661 0.8530 H 0 0 0 0 0 0 2.8651 1.8149 1.3724 C 0 0 0 0 0 0 2.9913 2.9805 0.7368 C 0 0 0 0 0 0 4.3303 4.0661 0.8322 Cl 0 0 0 0 0 0 0.6855 1.3506 2.3182 O 0 0 0 0 0 0 -0.4669 2.3522 0.2759 O 0 0 0 0 0 0 -1.9092 5.3653 -4.7108 H 0 0 0 0 0 0 -2.6066 4.1548 -2.5717 H 0 0 0 0 0 0 -0.0297 6.3237 -6.0412 H 0 0 0 0 0 0 1.5842 6.1705 -5.4736 H 0 0 0 0 0 0 3.8419 4.4526 -1.6761 H 0 0 0 0 0 0 3.6234 1.3538 1.9896 H 0 0 0 0 0 0 0.9700 0.7306 2.9795 H 0 0 0 0 0 0 -0.5644 2.0714 1.1936 H 0 0 0 0 0 0 -0.6506 4.0384 -1.8792 N 0 3 0 0 0 0 -0.9036 3.5056 -1.0219 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 22 1 0 0 0 2 29 2 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03801486 > 10_S_9_17_12_11 > 12_S_20_14_10_13 > 14_R_19_12_16_15 > 47.4412 > 0.000149219 > 1 > 10_S_9_17_12_11 > 12_S_20_14_10_13 > 14_R_19_12_16_15 > 10_S_9_17_12_11 > 12_S_20_14_10_13 > 14_R_19_12_16_15 > ZINC03801486-722 $$$$ ZINC03801486 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.1889 5.0958 -3.9310 C 0 0 0 0 0 0 -1.5613 4.5053 -2.6999 C 0 0 0 0 0 0 0.7196 4.2429 -2.1269 C 0 0 0 0 0 0 1.1152 4.8035 -3.3383 C 0 0 0 0 0 0 0.1775 5.2549 -4.2781 C 0 0 0 0 0 0 0.5543 5.8030 -5.4485 N 0 0 0 0 0 0 2.9415 4.2187 -2.1237 C 0 0 0 0 0 0 1.8535 3.9061 -1.3945 N 0 0 0 0 0 0 1.7179 3.3841 -0.0116 C 0 0 1 0 0 0 1.2270 4.1608 0.5789 H 0 0 0 0 0 0 0.9073 2.0643 0.0716 C 0 0 1 0 0 0 1.0419 1.4752 -0.8383 H 0 0 0 0 0 0 1.4784 1.2597 1.2679 C 0 0 1 0 0 0 1.5527 0.1920 1.0483 H 0 0 0 0 0 0 2.8335 1.8901 1.4715 C 0 0 0 0 0 0 2.9640 3.0085 0.7578 C 0 0 0 0 0 0 4.3022 4.0994 0.7679 Cl 0 0 0 0 0 0 0.6392 1.4901 2.3866 O 0 0 0 0 0 0 -0.4644 2.3200 0.2712 O 0 0 0 0 0 0 -1.9728 5.4151 -4.6101 H 0 0 0 0 0 0 -2.5911 4.3365 -2.3893 H 0 0 0 0 0 0 -0.1269 6.1319 -6.1266 H 0 0 0 0 0 0 1.5077 5.9921 -5.7269 H 0 0 0 0 0 0 3.9735 4.0852 -1.8333 H 0 0 0 0 0 0 3.5780 1.4774 2.1399 H 0 0 0 0 0 0 0.8540 0.8782 3.0837 H 0 0 0 0 0 0 -0.5938 2.0635 1.1934 H 0 0 0 0 0 0 -0.5905 4.1046 -1.8465 N 0 3 0 0 0 0 -0.8559 3.6164 -0.9651 H 0 0 0 0 0 0 2.5154 4.7575 -3.2903 N 0 3 0 0 0 0 3.1362 5.0883 -4.0231 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 21 1 0 0 0 2 28 2 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 30 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M CHG 2 28 1 30 1 M END > ZINC03801486 > 9_S_8_16_11_10 > 11_S_19_13_9_12 > 13_R_18_11_15_14 > 114.941 > 0.000131935 > 1 > 9_S_8_16_11_10 > 11_S_19_13_9_12 > 13_R_18_11_15_14 > 9_S_8_16_11_10 > 11_S_19_13_9_12 > 13_R_18_11_15_14 > ZINC03801486-723 $$$$ ZINC03801492 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.6915 5.0989 -1.2458 C 0 0 0 0 0 0 -0.6234 4.7084 -1.6104 C 0 0 0 0 0 0 -0.5965 3.0642 0.0714 C 0 0 0 0 0 0 0.7214 3.3770 0.4914 C 0 0 0 0 0 0 1.3740 4.4333 -0.1958 C 0 0 0 0 0 0 2.6220 4.7924 0.1422 N 0 0 0 0 0 0 1.1210 2.5507 1.5250 N 0 0 0 0 0 0 0.0386 1.7905 1.6989 C 0 0 0 0 0 0 -1.0251 2.0224 0.8896 N 0 0 0 0 0 0 -2.3641 1.4259 0.8647 C 0 0 1 0 0 0 -3.0706 2.1746 1.2289 H 0 0 0 0 0 0 -2.7532 0.9786 -0.5655 C 0 0 1 0 0 0 -1.8641 0.6464 -1.1070 H 0 0 0 0 0 0 -3.6961 -0.2354 -0.4206 C 0 0 1 0 0 0 -3.4747 -1.0059 -1.1626 H 0 0 0 0 0 0 -3.4011 -0.7168 0.9847 C 0 0 0 0 0 0 -2.6550 0.1676 1.6541 C 0 0 0 0 0 0 -2.2141 0.1102 3.3245 Cl 0 0 0 0 0 0 -3.9602 -2.0303 1.4980 C 0 0 0 0 0 0 -3.6393 -3.0748 0.6026 O 0 0 0 0 0 0 -5.0348 0.2242 -0.5572 O 0 0 0 0 0 0 -3.3775 2.0267 -1.2805 O 0 0 0 0 0 0 1.1748 5.9041 -1.7853 H 0 0 0 0 0 0 -1.1877 5.1647 -2.4168 H 0 0 0 0 0 0 3.0902 4.3103 0.9029 H 0 0 0 0 0 0 3.1355 5.5505 -0.2852 H 0 0 0 0 0 0 0.0468 1.0293 2.4668 H 0 0 0 0 0 0 -3.5614 -2.2585 2.4875 H 0 0 0 0 0 0 -5.0440 -1.9493 1.5932 H 0 0 0 0 0 0 -3.9213 -3.9026 0.9719 H 0 0 0 0 0 0 -5.5985 -0.5339 -0.6627 H 0 0 0 0 0 0 -4.2990 1.7422 -1.2778 H 0 0 0 0 0 0 -1.2336 3.7019 -0.9413 N 0 3 0 0 0 0 -2.1763 3.3520 -1.2091 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 33 2 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 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 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03801492 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > 60.3088 > 0.000148906 > 1 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > ZINC03801492-724 $$$$ ZINC03801492 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.5728 5.1883 -1.1979 C 0 0 0 0 0 0 -0.7804 4.8424 -1.4271 C 0 0 0 0 0 0 -0.5666 3.0025 0.0444 C 0 0 0 0 0 0 0.7733 3.3047 0.2707 C 0 0 0 0 0 0 1.3868 4.4109 -0.3342 C 0 0 0 0 0 0 2.6801 4.7126 -0.1140 N 0 0 0 0 0 0 0.1934 1.4432 1.4337 C 0 0 0 0 0 0 -0.9042 1.8741 0.7836 N 0 0 0 0 0 0 -2.3044 1.3845 0.7906 C 0 0 1 0 0 0 -2.9325 2.1937 1.1695 H 0 0 0 0 0 0 -2.7873 0.9424 -0.6135 C 0 0 1 0 0 0 -1.9477 0.5777 -1.2096 H 0 0 0 0 0 0 -3.7763 -0.2300 -0.4046 C 0 0 1 0 0 0 -3.6284 -1.0221 -1.1427 H 0 0 0 0 0 0 -3.4443 -0.6995 0.9954 C 0 0 0 0 0 0 -2.6446 0.1682 1.6206 C 0 0 0 0 0 0 -2.0560 0.0865 3.2440 Cl 0 0 0 0 0 0 -3.9742 -2.0168 1.5238 C 0 0 0 0 0 0 -3.4449 -3.0670 0.7441 O 0 0 0 0 0 0 -5.0941 0.2942 -0.4807 O 0 0 0 0 0 0 -3.4159 2.0093 -1.2889 O 0 0 0 0 0 0 0.9793 6.0550 -1.7090 H 0 0 0 0 0 0 -1.4442 5.3841 -2.0990 H 0 0 0 0 0 0 3.2935 4.2285 0.5277 H 0 0 0 0 0 0 3.1228 5.5144 -0.5535 H 0 0 0 0 0 0 0.2615 0.5829 2.0843 H 0 0 0 0 0 0 -3.7011 -2.1608 2.5703 H 0 0 0 0 0 0 -5.0642 -2.0221 1.4676 H 0 0 0 0 0 0 -3.8283 -3.8916 1.0226 H 0 0 0 0 0 0 -5.7064 -0.4217 -0.6181 H 0 0 0 0 0 0 -4.3447 1.7465 -1.2847 H 0 0 0 0 0 0 -1.2966 3.7635 -0.7938 N 0 3 0 0 0 0 -2.2704 3.4653 -1.0083 H 0 0 0 0 0 0 1.2049 2.2947 1.1422 N 0 3 0 0 0 0 2.1471 2.2038 1.5107 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 23 1 0 0 0 2 32 2 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 34 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 32 1 34 1 M END > ZINC03801492 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > 124.93 > 6.85321e-05 > 1 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > ZINC03801492-725 $$$$ ZINC03801495 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.6710 5.1159 -1.2150 C 0 0 0 0 0 0 -0.6771 4.7884 -1.5145 C 0 0 0 0 0 0 -0.5882 3.0230 0.0373 C 0 0 0 0 0 0 0.7602 3.2777 0.3964 C 0 0 0 0 0 0 1.3987 4.3623 -0.2593 C 0 0 0 0 0 0 2.6743 4.6681 0.0232 N 0 0 0 0 0 0 1.1957 2.3844 1.3573 N 0 0 0 0 0 0 0.1046 1.6411 1.5523 C 0 0 0 0 0 0 -0.9879 1.9319 0.8024 N 0 0 0 0 0 0 -2.3276 1.3457 0.8432 C 0 0 1 0 0 0 -2.9663 2.0125 1.4257 H 0 0 0 0 0 0 -2.9352 1.1217 -0.5582 C 0 0 1 0 0 0 -2.1510 0.8090 -1.2520 H 0 0 0 0 0 0 -3.9344 -0.0441 -0.4052 C 0 0 1 0 0 0 -3.9399 -0.6817 -1.2917 H 0 0 0 0 0 0 -3.3937 -0.7744 0.8094 C 0 0 0 0 0 0 -2.4886 -0.0231 1.4581 C 0 0 0 0 0 0 -1.8057 -0.4088 2.5483 F 0 0 0 0 0 0 -3.8629 -2.1943 1.1075 C 0 0 0 0 0 0 -3.0529 -2.8444 2.0648 O 0 0 0 0 0 0 -5.2218 0.5156 -0.1751 O 0 0 0 0 0 0 -3.5717 2.2833 -1.0542 O 0 0 0 0 0 0 1.1422 5.9459 -1.7270 H 0 0 0 0 0 0 -1.2813 5.3217 -2.2407 H 0 0 0 0 0 0 3.1683 4.1316 0.7294 H 0 0 0 0 0 0 3.1719 5.4594 -0.3605 H 0 0 0 0 0 0 0.1213 0.8502 2.2916 H 0 0 0 0 0 0 -4.8942 -2.1606 1.4615 H 0 0 0 0 0 0 -3.8515 -2.7807 0.1877 H 0 0 0 0 0 0 -3.4529 -3.6649 2.3215 H 0 0 0 0 0 0 -5.8784 -0.1697 -0.2094 H 0 0 0 0 0 0 -4.5009 2.0946 -0.8836 H 0 0 0 0 0 0 -1.2718 3.7507 -0.8799 N 0 3 0 0 0 0 -2.2493 3.4602 -1.0888 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 33 2 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 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 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03801495 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > 63.572 > 9.76701e-05 > 1 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > ZINC03801495-726 $$$$ ZINC03801495 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.6026 5.1324 -1.2301 C 0 0 0 0 0 0 -0.7576 4.8081 -1.4483 C 0 0 0 0 0 0 -0.5569 2.9516 0.0054 C 0 0 0 0 0 0 0.7855 3.2441 0.2346 C 0 0 0 0 0 0 1.4108 4.3422 -0.3728 C 0 0 0 0 0 0 2.7073 4.6307 -0.1535 N 0 0 0 0 0 0 0.1817 1.4106 1.4274 C 0 0 0 0 0 0 -0.9004 1.8198 0.7372 N 0 0 0 0 0 0 -2.2992 1.3317 0.7836 C 0 0 1 0 0 0 -2.8785 2.0544 1.3618 H 0 0 0 0 0 0 -2.9588 1.1030 -0.5980 C 0 0 1 0 0 0 -2.2097 0.7741 -1.3219 H 0 0 0 0 0 0 -3.9834 -0.0395 -0.4000 C 0 0 1 0 0 0 -4.0321 -0.6917 -1.2750 H 0 0 0 0 0 0 -3.4340 -0.7558 0.8165 C 0 0 0 0 0 0 -2.5127 -0.0065 1.4392 C 0 0 0 0 0 0 -1.8173 -0.3850 2.5244 F 0 0 0 0 0 0 -3.8929 -2.1674 1.1546 C 0 0 0 0 0 0 -2.9053 -2.8692 1.8822 O 0 0 0 0 0 0 -5.2451 0.5572 -0.1375 O 0 0 0 0 0 0 -3.6012 2.2655 -1.0759 O 0 0 0 0 0 0 1.0166 5.9980 -1.7371 H 0 0 0 0 0 0 -1.4225 5.3695 -2.1026 H 0 0 0 0 0 0 3.3282 4.1124 0.4534 H 0 0 0 0 0 0 3.1582 5.4293 -0.5905 H 0 0 0 0 0 0 0.2315 0.5758 2.1136 H 0 0 0 0 0 0 -4.8218 -2.1195 1.7256 H 0 0 0 0 0 0 -4.1024 -2.7180 0.2361 H 0 0 0 0 0 0 -3.2660 -3.6933 2.1897 H 0 0 0 0 0 0 -5.9374 -0.0889 -0.2334 H 0 0 0 0 0 0 -4.5357 2.0791 -0.9264 H 0 0 0 0 0 0 -1.2823 3.7303 -0.8203 N 0 3 0 0 0 0 -2.2743 3.4645 -1.0033 H 0 0 0 0 0 0 1.2036 2.2443 1.1238 N 0 3 0 0 0 0 2.1386 2.1571 1.5108 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 23 1 0 0 0 2 32 2 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 34 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 32 1 34 1 M END > ZINC03801495 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > 124.534 > 0.00011392 > 1 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > ZINC03801495-727 $$$$ ZINC03820066 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.8574 -1.9928 -1.5574 C 0 0 0 0 0 0 -1.6238 -1.1053 -1.5195 C 0 0 0 0 0 0 -1.0884 -0.7098 -2.5550 O 0 0 0 0 0 0 -1.2308 -0.8275 -0.2592 O 0 0 0 0 0 0 -0.1463 -0.0087 -0.0498 C 0 0 0 0 0 0 1.1358 -0.6024 -0.0712 C 0 0 0 0 0 0 2.2897 0.1641 0.1657 C 0 0 0 0 0 0 2.1695 1.5356 0.4417 C 0 0 0 0 0 0 0.8968 2.1349 0.4860 C 0 0 0 0 0 0 -0.2818 1.3792 0.2501 C 0 0 0 0 0 0 -1.6228 2.0525 0.3185 C 0 0 0 0 0 0 -2.7069 1.4684 0.2663 O 0 0 0 0 0 0 -1.5307 3.3960 0.4458 O 0 0 0 0 0 0 -2.7151 4.1765 0.5110 C 0 0 0 0 0 0 -2.4461 5.6660 0.6856 C 0 0 0 0 0 0 -1.2571 6.2596 0.2229 C 0 0 0 0 0 0 -1.0175 7.5784 0.3420 N 0 0 0 0 0 0 -1.9669 8.2871 0.9163 C 0 0 0 0 0 0 -3.1320 7.8617 1.3735 N 0 0 0 0 0 0 -3.3735 6.5506 1.2583 C 0 0 0 0 0 0 -4.5631 6.1559 1.7213 N 0 0 0 0 0 0 -1.7208 9.6154 1.0409 N 0 0 0 0 0 0 -2.6525 -2.9445 -1.0685 H 0 0 0 0 0 0 -3.6838 -1.5037 -1.0423 H 0 0 0 0 0 0 -3.1536 -2.1850 -2.5883 H 0 0 0 0 0 0 1.2336 -1.6576 -0.2815 H 0 0 0 0 0 0 3.2644 -0.3009 0.1355 H 0 0 0 0 0 0 3.0540 2.1293 0.6248 H 0 0 0 0 0 0 0.8462 3.1899 0.7127 H 0 0 0 0 0 0 -3.2984 4.0335 -0.3998 H 0 0 0 0 0 0 -3.3245 3.8241 1.3443 H 0 0 0 0 0 0 -0.4848 5.6750 -0.2549 H 0 0 0 0 0 0 -4.8083 5.1874 1.8418 H 0 0 0 0 0 0 -5.1312 6.8369 2.2021 H 0 0 0 0 0 0 -0.9674 9.9861 0.4871 H 0 0 0 0 0 0 -2.5129 10.2028 1.2384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03820066 > -117.467 > 5.76337e-05 > 1 > ZINC03820066-728 $$$$ ZINC03820066 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.5776 1.3715 -2.8214 C 0 0 0 0 0 0 -1.4580 1.6081 -1.8211 C 0 0 0 0 0 0 -0.9299 2.7177 -1.7015 O 0 0 0 0 0 0 -1.1682 0.4998 -1.1043 O 0 0 0 0 0 0 -0.1043 0.4860 -0.2296 C 0 0 0 0 0 0 1.0282 -0.2635 -0.6147 C 0 0 0 0 0 0 2.1616 -0.3368 0.2148 C 0 0 0 0 0 0 2.1707 0.3354 1.4487 C 0 0 0 0 0 0 1.0416 1.0706 1.8550 C 0 0 0 0 0 0 -0.1106 1.1449 1.0351 C 0 0 0 0 0 0 -1.2825 1.9286 1.5147 C 0 0 0 0 0 0 -2.4582 1.6593 1.2667 O 0 0 0 0 0 0 -0.9035 3.0536 2.1632 O 0 0 0 0 0 0 -1.8705 4.0272 2.5381 C 0 0 0 0 0 0 -2.1881 5.0436 1.4387 C 0 0 0 0 0 0 -1.3825 5.1629 0.2941 C 0 0 0 0 0 0 -2.7577 6.8415 -0.5278 C 0 0 0 0 0 0 -3.5530 6.7873 0.5326 N 0 0 0 0 0 0 -3.2878 5.9065 1.5071 C 0 0 0 0 0 0 -4.1410 5.9194 2.5373 N 0 0 0 0 0 0 -3.0695 7.7454 -1.5044 N 0 0 0 0 0 0 -3.5116 1.1696 -2.2974 H 0 0 0 0 0 0 -2.7139 2.2451 -3.4579 H 0 0 0 0 0 0 -2.3422 0.5151 -3.4533 H 0 0 0 0 0 0 1.0305 -0.7849 -1.5613 H 0 0 0 0 0 0 3.0231 -0.9112 -0.0956 H 0 0 0 0 0 0 3.0408 0.2775 2.0882 H 0 0 0 0 0 0 1.0639 1.5650 2.8159 H 0 0 0 0 0 0 -2.7898 3.5439 2.8735 H 0 0 0 0 0 0 -1.4803 4.5725 3.3978 H 0 0 0 0 0 0 -0.5031 4.5564 0.1126 H 0 0 0 0 0 0 -4.1142 5.2387 3.2809 H 0 0 0 0 0 0 -4.9502 6.5227 2.5168 H 0 0 0 0 0 0 -2.5953 7.7393 -2.3924 H 0 0 0 0 0 0 -3.9341 8.2603 -1.4255 H 0 0 0 0 0 0 -1.6882 6.0661 -0.6672 N 0 3 0 0 0 0 -1.0768 6.0974 -1.4879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 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 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 36 2 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03820066 > -68.3968 > 5.72413e-05 > 1 > ZINC03820066-729 $$$$ ZINC03832444 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.0853 0.5653 1.0777 C 0 0 0 0 0 0 1.7819 0.5612 0.3299 C 0 0 0 0 0 0 1.0784 -0.5174 -0.2867 C 0 0 0 0 0 0 -0.0568 0.0267 -0.8188 C 0 0 0 0 0 0 0.0143 1.3701 -0.5230 N 0 0 0 0 0 0 -0.6727 2.0591 -0.7918 H 0 0 0 0 0 0 1.1238 1.7064 0.1733 N 0 0 0 0 0 0 -1.1371 -0.4950 -1.5295 N 0 0 0 0 0 0 -2.4321 -0.1387 -1.1199 N 0 0 0 0 0 0 -3.0521 -0.7760 -0.1144 C 0 0 0 0 0 0 -2.5158 -1.6830 0.5207 O 0 0 0 0 0 0 -4.4758 -0.3691 0.1371 C 0 0 0 0 0 0 -4.9254 0.9464 -0.1132 C 0 0 0 0 0 0 -6.2670 1.2593 0.1628 C 0 0 0 0 0 0 -7.1464 0.3675 0.6528 N 0 0 0 0 0 0 -6.7139 -0.8820 0.9050 C 0 0 0 0 0 0 -5.3948 -1.2952 0.6664 C 0 0 0 0 0 0 1.4869 -1.9305 -0.3355 N 0 3 0 0 0 0 0.7806 -2.7053 -0.9746 O 0 0 0 0 0 0 2.5141 -2.2610 0.2469 O 0 5 0 0 0 0 3.8969 0.1971 0.4503 H 0 0 0 0 0 0 3.3548 1.5677 1.4120 H 0 0 0 0 0 0 3.0307 -0.0730 1.9595 H 0 0 0 0 0 0 -1.0096 -1.5048 -1.5831 H 0 0 0 0 0 0 -2.9312 0.5233 -1.6964 H 0 0 0 0 0 0 -4.2685 1.7170 -0.4859 H 0 0 0 0 0 0 -6.6435 2.2562 -0.0131 H 0 0 0 0 0 0 -7.4408 -1.5715 1.3083 H 0 0 0 0 0 0 -5.0884 -2.3076 0.8911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03832444 > -9.93283 > 0.000112688 > 1 > ZINC03832444-730 $$$$ ZINC03832444 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.3948 0.9640 0.3774 C 0 0 0 0 0 0 1.9724 0.6576 0.0322 C 0 0 0 0 0 0 1.2770 -0.5167 -0.0941 C 0 0 0 0 0 0 -0.0506 -0.1326 -0.4443 C 0 0 0 0 0 0 -0.1852 1.1852 -0.5323 N 0 0 0 0 0 0 1.2481 2.6454 -0.2361 H 0 0 0 0 0 0 1.0505 1.6523 -0.2409 N 0 0 0 0 0 0 -1.0824 -0.9568 -0.6800 N 0 0 0 0 0 0 -2.3817 -0.4627 -0.5548 N 0 0 0 0 0 0 -3.3734 -1.2112 -0.0614 C 0 0 0 0 0 0 -3.2229 -2.3997 0.2236 O 0 0 0 0 0 0 -4.7063 -0.5295 0.0647 C 0 0 0 0 0 0 -4.8086 0.8588 0.3040 C 0 0 0 0 0 0 -6.0874 1.4255 0.4295 C 0 0 0 0 0 0 -7.2236 0.7111 0.3355 N 0 0 0 0 0 0 -7.1253 -0.6144 0.1216 C 0 0 0 0 0 0 -5.8969 -1.2771 -0.0175 C 0 0 0 0 0 0 1.8036 -1.8806 0.0964 N 0 3 0 0 0 0 1.0271 -2.8238 -0.0123 O 0 0 0 0 0 0 2.9956 -2.0059 0.3586 O 0 5 0 0 0 0 4.0732 0.5180 -0.3507 H 0 0 0 0 0 0 3.5830 2.0376 0.3969 H 0 0 0 0 0 0 3.6492 0.5615 1.3585 H 0 0 0 0 0 0 -0.9682 -1.9441 -0.4580 H 0 0 0 0 0 0 -2.4939 0.5172 -0.7766 H 0 0 0 0 0 0 -3.9357 1.4859 0.4089 H 0 0 0 0 0 0 -6.2008 2.4835 0.6146 H 0 0 0 0 0 0 -8.0541 -1.1623 0.0606 H 0 0 0 0 0 0 -5.8640 -2.3454 -0.1809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03832444 > -25.7449 > 0.000115618 > 1 > ZINC03832444-731 $$$$ ZINC03832444 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.3948 0.9640 0.3774 C 0 0 0 0 0 0 1.9724 0.6576 0.0322 C 0 0 0 0 0 0 1.2770 -0.5167 -0.0941 C 0 0 0 0 0 0 -0.0506 -0.1326 -0.4443 C 0 0 0 0 0 0 -0.1852 1.1852 -0.5323 N 0 0 0 0 0 0 1.2481 2.6454 -0.2361 H 0 0 0 0 0 0 1.0505 1.6523 -0.2409 N 0 0 0 0 0 0 -1.0824 -0.9568 -0.6800 N 0 0 0 0 0 0 -2.3817 -0.4627 -0.5548 N 0 0 0 0 0 0 -3.3734 -1.2112 -0.0614 C 0 0 0 0 0 0 -3.2229 -2.3997 0.2236 O 0 0 0 0 0 0 -4.7063 -0.5295 0.0647 C 0 0 0 0 0 0 -4.8086 0.8588 0.3040 C 0 0 0 0 0 0 -6.0874 1.4255 0.4295 C 0 0 0 0 0 0 -7.2236 0.7111 0.3355 N 0 0 0 0 0 0 -7.1253 -0.6144 0.1216 C 0 0 0 0 0 0 -5.8969 -1.2771 -0.0175 C 0 0 0 0 0 0 1.8036 -1.8806 0.0964 N 0 3 0 0 0 0 1.0271 -2.8238 -0.0123 O 0 0 0 0 0 0 2.9956 -2.0059 0.3586 O 0 5 0 0 0 0 4.0732 0.5180 -0.3507 H 0 0 0 0 0 0 3.5830 2.0376 0.3969 H 0 0 0 0 0 0 3.6492 0.5615 1.3585 H 0 0 0 0 0 0 -0.9682 -1.9441 -0.4580 H 0 0 0 0 0 0 -2.4939 0.5172 -0.7766 H 0 0 0 0 0 0 -3.9357 1.4859 0.4089 H 0 0 0 0 0 0 -6.2008 2.4835 0.6146 H 0 0 0 0 0 0 -8.0541 -1.1623 0.0606 H 0 0 0 0 0 0 -5.8640 -2.3454 -0.1809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03832444 > -25.7449 > 0.000115618 > 1 > ZINC03832444-732 $$$$ ZINC03833271 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.0716 0.5979 1.0791 C 0 0 0 0 0 0 1.7751 0.5706 0.3199 C 0 0 0 0 0 0 1.0743 -0.5277 -0.2643 C 0 0 0 0 0 0 -0.0544 -0.0001 -0.8261 C 0 0 0 0 0 0 0.0180 1.3526 -0.5771 N 0 0 0 0 0 0 -0.6677 2.0314 -0.8736 H 0 0 0 0 0 0 1.1223 1.7114 0.1165 N 0 0 0 0 0 0 -1.1292 -0.5428 -1.5290 N 0 0 0 0 0 0 -2.4233 -0.1609 -1.1510 N 0 0 0 0 0 0 -3.0608 -0.7714 -0.1402 C 0 0 0 0 0 0 -2.5388 -1.6703 0.5177 O 0 0 0 0 0 0 -4.4831 -0.3494 0.0894 C 0 0 0 0 0 0 -4.8938 0.9891 -0.1192 C 0 0 0 0 0 0 -6.2306 1.3681 0.1155 C 0 0 0 0 0 0 -7.1644 0.4170 0.5686 C 0 0 0 0 0 0 -6.7601 -0.9123 0.7949 C 0 0 0 0 0 0 -5.4237 -1.2915 0.5611 C 0 0 0 0 0 0 1.4802 -1.9424 -0.2593 N 0 3 0 0 0 0 0.7820 -2.7380 -0.8814 O 0 0 0 0 0 0 2.4993 -2.2542 0.3474 O 0 5 0 0 0 0 3.8876 0.2044 0.4731 H 0 0 0 0 0 0 3.3414 1.6110 1.3791 H 0 0 0 0 0 0 3.0065 -0.0076 1.9830 H 0 0 0 0 0 0 -1.0134 -1.5552 -1.5320 H 0 0 0 0 0 0 -2.9034 0.4875 -1.7581 H 0 0 0 0 0 0 -4.1894 1.7393 -0.4465 H 0 0 0 0 0 0 -6.5402 2.3910 -0.0445 H 0 0 0 0 0 0 -8.1888 0.7081 0.7516 H 0 0 0 0 0 0 -7.4730 -1.6415 1.1526 H 0 0 0 0 0 0 -5.1168 -2.3124 0.7446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03833271 > 28.2824 > 7.39814e-05 > 1 > ZINC03833271-733 $$$$ ZINC03833271 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.3685 0.9665 0.4113 C 0 0 0 0 0 0 1.9564 0.6583 0.0278 C 0 0 0 0 0 0 1.2591 -0.5155 -0.0927 C 0 0 0 0 0 0 -0.0548 -0.1340 -0.4941 C 0 0 0 0 0 0 -0.1785 1.1820 -0.6192 N 0 0 0 0 0 0 1.2515 2.6423 -0.3119 H 0 0 0 0 0 0 1.0493 1.6503 -0.2991 N 0 0 0 0 0 0 -1.0825 -0.9593 -0.7424 N 0 0 0 0 0 0 -2.3798 -0.4664 -0.6227 N 0 0 0 0 0 0 -3.3528 -1.2028 -0.0766 C 0 0 0 0 0 0 -3.1799 -2.3759 0.2559 O 0 0 0 0 0 0 -4.6927 -0.5358 0.0496 C 0 0 0 0 0 0 -4.7988 0.8534 0.3000 C 0 0 0 0 0 0 -6.0647 1.4586 0.4307 C 0 0 0 0 0 0 -7.2332 0.6808 0.3219 C 0 0 0 0 0 0 -7.1362 -0.7042 0.0893 C 0 0 0 0 0 0 -5.8708 -1.3097 -0.0412 C 0 0 0 0 0 0 1.7727 -1.8766 0.1469 N 0 3 0 0 0 0 0.9983 -2.8202 0.0282 O 0 0 0 0 0 0 2.9536 -1.9997 0.4568 O 0 5 0 0 0 0 4.0676 0.4981 -0.2823 H 0 0 0 0 0 0 3.5621 2.0393 0.4090 H 0 0 0 0 0 0 3.5882 0.5886 1.4104 H 0 0 0 0 0 0 -0.9749 -1.9385 -0.4846 H 0 0 0 0 0 0 -2.4976 0.5010 -0.8907 H 0 0 0 0 0 0 -3.9135 1.4640 0.4044 H 0 0 0 0 0 0 -6.1398 2.5197 0.6205 H 0 0 0 0 0 0 -8.2037 1.1445 0.4243 H 0 0 0 0 0 0 -8.0313 -1.3047 0.0142 H 0 0 0 0 0 0 -5.8009 -2.3752 -0.2127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03833271 > 13.1623 > 0.000144844 > 1 > ZINC03833271-734 $$$$ ZINC03833271 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.3685 0.9665 0.4113 C 0 0 0 0 0 0 1.9564 0.6583 0.0278 C 0 0 0 0 0 0 1.2591 -0.5155 -0.0927 C 0 0 0 0 0 0 -0.0548 -0.1340 -0.4941 C 0 0 0 0 0 0 -0.1785 1.1820 -0.6192 N 0 0 0 0 0 0 1.2515 2.6423 -0.3119 H 0 0 0 0 0 0 1.0493 1.6503 -0.2991 N 0 0 0 0 0 0 -1.0825 -0.9593 -0.7424 N 0 0 0 0 0 0 -2.3798 -0.4664 -0.6227 N 0 0 0 0 0 0 -3.3528 -1.2028 -0.0766 C 0 0 0 0 0 0 -3.1799 -2.3759 0.2559 O 0 0 0 0 0 0 -4.6927 -0.5358 0.0496 C 0 0 0 0 0 0 -4.7988 0.8534 0.3000 C 0 0 0 0 0 0 -6.0647 1.4586 0.4307 C 0 0 0 0 0 0 -7.2332 0.6808 0.3219 C 0 0 0 0 0 0 -7.1362 -0.7042 0.0893 C 0 0 0 0 0 0 -5.8708 -1.3097 -0.0412 C 0 0 0 0 0 0 1.7727 -1.8766 0.1469 N 0 3 0 0 0 0 0.9983 -2.8202 0.0282 O 0 0 0 0 0 0 2.9536 -1.9997 0.4568 O 0 5 0 0 0 0 4.0676 0.4981 -0.2823 H 0 0 0 0 0 0 3.5621 2.0393 0.4090 H 0 0 0 0 0 0 3.5882 0.5886 1.4104 H 0 0 0 0 0 0 -0.9749 -1.9385 -0.4846 H 0 0 0 0 0 0 -2.4976 0.5010 -0.8907 H 0 0 0 0 0 0 -3.9135 1.4640 0.4044 H 0 0 0 0 0 0 -6.1398 2.5197 0.6205 H 0 0 0 0 0 0 -8.2037 1.1445 0.4243 H 0 0 0 0 0 0 -8.0313 -1.3047 0.0142 H 0 0 0 0 0 0 -5.8009 -2.3752 -0.2127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03833271 > 13.1623 > 0.000144844 > 1 > ZINC03833271-735 $$$$ ZINC03848529 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.3522 4.4814 -1.1886 C 0 0 0 0 0 0 3.3990 3.4868 -0.7174 N 0 0 0 0 0 0 3.5141 2.1392 -0.6844 C 0 0 0 0 0 0 4.7450 1.5874 -1.0731 C 0 0 0 0 0 0 4.9769 0.2048 -1.0645 C 0 0 0 0 0 0 3.9197 -0.6693 -0.6799 C 0 0 0 0 0 0 2.6412 -0.1408 -0.2912 C 0 0 0 0 0 0 2.4424 1.2811 -0.2839 C 0 0 0 0 0 0 1.1082 1.8592 0.1332 C 0 0 0 0 0 0 0.9508 3.0453 0.4367 O 0 0 0 0 0 0 -0.0545 0.9364 0.1333 C 0 0 0 0 0 0 -1.3667 1.4666 0.1719 C 0 0 0 0 0 0 -2.4850 0.6122 0.1864 C 0 0 0 0 0 0 -2.3010 -0.7812 0.1689 C 0 0 0 0 0 0 -0.9995 -1.3158 0.1373 C 0 0 0 0 0 0 0.1314 -0.4639 0.1164 C 0 0 0 0 0 0 1.4952 -1.0566 0.1003 C 0 0 0 0 0 0 1.6370 -2.2527 0.3686 O 0 0 0 0 0 0 4.1601 -1.9959 -0.6830 N 0 0 0 0 0 0 6.3443 -0.2719 -1.5000 C 0 0 0 0 0 0 6.5110 -1.2479 -2.2251 O 0 0 0 0 0 0 7.3816 0.4065 -1.0193 N 0 0 0 0 0 0 5.2555 4.4760 -0.5772 H 0 0 0 0 0 0 4.6290 4.2947 -2.2272 H 0 0 0 0 0 0 3.9135 5.4784 -1.1319 H 0 0 0 0 0 0 2.5287 3.8607 -0.3385 H 0 0 0 0 0 0 5.5436 2.2356 -1.3993 H 0 0 0 0 0 0 -1.5227 2.5369 0.1909 H 0 0 0 0 0 0 -3.4829 1.0264 0.2145 H 0 0 0 0 0 0 -3.1570 -1.4409 0.1835 H 0 0 0 0 0 0 -0.8733 -2.3903 0.1300 H 0 0 0 0 0 0 3.4247 -2.6596 -0.4566 H 0 0 0 0 0 0 4.9442 -2.3597 -1.2185 H 0 0 0 0 0 0 7.2277 1.1644 -0.3759 H 0 0 0 0 0 0 8.3050 0.0948 -1.2710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03848529 > 51.1242 > 0.000107573 > 1 > ZINC03848529-736 $$$$ ZINC03848529 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.7555 4.4319 -1.5853 C 0 0 0 0 0 0 3.6190 2.1511 -0.4639 C 0 0 0 0 0 0 4.8965 1.6117 -0.6908 C 0 0 0 0 0 0 5.0827 0.2246 -0.8503 C 0 0 0 0 0 0 3.9483 -0.6424 -0.7996 C 0 0 0 0 0 0 2.6329 -0.1080 -0.5765 C 0 0 0 0 0 0 2.4709 1.3057 -0.3798 C 0 0 0 0 0 0 1.1207 1.8985 -0.0852 C 0 0 0 0 0 0 0.9872 3.1048 0.1026 O 0 0 0 0 0 0 -0.0347 0.9723 -0.0055 C 0 0 0 0 0 0 -1.3126 1.4939 0.3100 C 0 0 0 0 0 0 -2.4322 0.6466 0.3931 C 0 0 0 0 0 0 -2.2869 -0.7310 0.1607 C 0 0 0 0 0 0 -1.0222 -1.2598 -0.1540 C 0 0 0 0 0 0 0.1123 -0.4168 -0.2383 C 0 0 0 0 0 0 1.4276 -1.0132 -0.5769 C 0 0 0 0 0 0 1.5349 -2.2041 -0.8573 O 0 0 0 0 0 0 6.4612 -0.2832 -1.1861 C 0 0 0 0 0 0 6.5845 -1.2472 -1.9260 O 0 0 0 0 0 0 7.5150 0.2998 -0.6226 N 0 0 0 0 0 0 4.7512 4.2873 -2.0081 H 0 0 0 0 0 0 3.0171 4.1478 -2.3377 H 0 0 0 0 0 0 3.6310 5.4995 -1.3924 H 0 0 0 0 0 0 5.7459 2.2766 -0.7755 H 0 0 0 0 0 0 -1.4553 2.5516 0.4925 H 0 0 0 0 0 0 -3.4063 1.0523 0.6342 H 0 0 0 0 0 0 -3.1497 -1.3816 0.2231 H 0 0 0 0 0 0 -0.9414 -2.3250 -0.3303 H 0 0 0 0 0 0 4.4740 -2.5966 -0.1295 H 0 0 0 0 0 0 4.9261 -2.3052 -1.6646 H 0 0 0 0 0 0 7.4784 1.0538 0.0448 H 0 0 0 0 0 0 8.4260 -0.0734 -0.8731 H 0 0 0 0 0 0 3.5706 3.6615 -0.3328 N 0 3 0 0 0 0 2.6494 3.9350 0.0121 H 0 0 0 0 0 0 4.2367 4.0036 0.3483 H 0 0 0 0 0 0 4.1851 -2.1398 -0.9840 N 0 3 0 0 0 0 3.3444 -2.6176 -1.3031 H 0 0 0 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 16 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 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 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 31 1 0 0 0 20 32 1 0 0 0 29 36 1 0 0 0 30 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 36 37 1 0 0 0 M CHG 2 33 1 36 1 M END > ZINC03848529 > 54.7145 > 5.70156e-05 > 1 > ZINC03848529-737 $$$$ ZINC03848529 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.4517 4.5225 -0.9417 C 0 0 0 0 0 0 3.4065 3.5154 -0.8073 N 0 0 0 0 0 0 3.4971 2.1711 -0.8402 C 0 0 0 0 0 0 4.7799 1.6203 -1.0160 C 0 0 0 0 0 0 4.9951 0.2342 -1.0380 C 0 0 0 0 0 0 3.8691 -0.6255 -0.9134 C 0 0 0 0 0 0 2.5452 -0.1022 -0.7620 C 0 0 0 0 0 0 2.3551 1.3173 -0.7064 C 0 0 0 0 0 0 0.9638 1.8916 -0.5159 C 0 0 0 0 0 0 0.7128 3.0893 -0.6464 O 0 0 0 0 0 0 -0.1126 0.9402 -0.1314 C 0 0 0 0 0 0 -1.3596 1.4468 0.3073 C 0 0 0 0 0 0 -2.4040 0.5738 0.6634 C 0 0 0 0 0 0 -2.2151 -0.8161 0.5790 C 0 0 0 0 0 0 -0.9812 -1.3305 0.1399 C 0 0 0 0 0 0 0.0770 -0.4591 -0.2138 C 0 0 0 0 0 0 1.3625 -1.0284 -0.6815 C 0 0 0 0 0 0 1.4619 -2.2226 -0.9674 O 0 0 0 0 0 0 6.3955 -0.2808 -1.2637 C 0 0 0 0 0 0 6.5821 -1.3734 -1.7872 O 0 0 0 0 0 0 7.4107 0.4491 -0.8115 N 0 0 0 0 0 0 5.1950 4.4290 -0.1489 H 0 0 0 0 0 0 4.9526 4.4446 -1.9078 H 0 0 0 0 0 0 4.0182 5.5217 -0.8735 H 0 0 0 0 0 0 2.4618 3.9035 -0.7439 H 0 0 0 0 0 0 5.6247 2.2795 -1.1506 H 0 0 0 0 0 0 -1.5280 2.5142 0.3721 H 0 0 0 0 0 0 -3.3532 0.9716 0.9964 H 0 0 0 0 0 0 -3.0202 -1.4867 0.8474 H 0 0 0 0 0 0 -0.8603 -2.4038 0.0759 H 0 0 0 0 0 0 4.3266 -2.4797 -0.0072 H 0 0 0 0 0 0 4.9356 -2.3254 -1.5133 H 0 0 0 0 0 0 7.2730 1.3378 -0.3540 H 0 0 0 0 0 0 8.3492 0.1035 -0.9624 H 0 0 0 0 0 0 4.1252 -2.1246 -0.9298 N 0 3 0 0 0 0 3.3201 -2.6276 -1.2910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 31 35 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03848529 > 10.8227 > 0.000128976 > 1 > ZINC03848529-738 $$$$ ZINC03848529 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.8745 4.3902 -0.2581 C 0 0 0 0 0 0 3.4830 2.0737 -1.2100 C 0 0 0 0 0 0 4.7733 1.5593 -1.3744 C 0 0 0 0 0 0 5.0121 0.1859 -1.2415 C 0 0 0 0 0 0 3.9233 -0.6860 -0.9397 C 0 0 0 0 0 0 2.5925 -0.1702 -0.7690 C 0 0 0 0 0 0 2.3744 1.2379 -0.9034 C 0 0 0 0 0 0 1.0072 1.8295 -0.7339 C 0 0 0 0 0 0 0.7634 2.9921 -1.0592 O 0 0 0 0 0 0 -0.0290 0.9703 -0.1150 C 0 0 0 0 0 0 -1.2388 1.5514 0.3347 C 0 0 0 0 0 0 -2.2405 0.7542 0.9187 C 0 0 0 0 0 0 -2.0443 -0.6310 1.0526 C 0 0 0 0 0 0 -0.8473 -1.2174 0.6013 C 0 0 0 0 0 0 0.1693 -0.4243 0.0177 C 0 0 0 0 0 0 1.4138 -1.0787 -0.4685 C 0 0 0 0 0 0 1.4568 -2.3003 -0.6065 O 0 0 0 0 0 0 4.1847 -1.9951 -0.7889 N 0 0 0 0 0 0 6.4164 -0.2988 -1.5026 C 0 0 0 0 0 0 6.6436 -1.2039 -2.2920 O 0 0 0 0 0 0 7.3974 0.3045 -0.8396 N 0 0 0 0 0 0 3.3617 4.1325 0.6706 H 0 0 0 0 0 0 4.9466 4.2517 -0.1087 H 0 0 0 0 0 0 3.6983 5.4500 -0.4508 H 0 0 0 0 0 0 5.5938 2.2145 -1.6310 H 0 0 0 0 0 0 -1.4137 2.6145 0.2345 H 0 0 0 0 0 0 -3.1636 1.2028 1.2601 H 0 0 0 0 0 0 -2.8152 -1.2464 1.4964 H 0 0 0 0 0 0 -0.7181 -2.2873 0.7050 H 0 0 0 0 0 0 3.4125 -2.6606 -0.7528 H 0 0 0 0 0 0 5.0226 -2.3844 -1.2178 H 0 0 0 0 0 0 7.2256 0.9629 -0.1007 H 0 0 0 0 0 0 8.3300 -0.0477 -1.0074 H 0 0 0 0 0 0 3.3733 3.5745 -1.3862 N 0 3 0 0 0 0 3.8398 3.8684 -2.2337 H 0 0 0 0 0 0 2.3893 3.8139 -1.4974 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 1 34 1 M END > ZINC03848529 > 27.5843 > 8.27193e-05 > 1 > ZINC03848529-739 $$$$ ZINC03848590 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1321 1.2713 -0.0680 C 0 0 0 0 0 0 0.9976 2.0786 0.1685 C 0 0 0 0 0 0 2.2826 1.5020 0.1988 C 0 0 0 0 0 0 2.4399 0.1155 -0.0047 C 0 0 0 0 0 0 1.3075 -0.6902 -0.2457 C 0 0 0 0 0 0 0.0229 -0.1131 -0.2757 C 0 0 0 0 0 0 3.8179 -0.5086 0.0137 C 0 0 0 0 0 0 4.2248 -0.9422 -1.3083 N 0 0 0 0 0 0 5.3607 -1.6547 -1.6636 C 0 0 0 0 0 0 5.6053 -1.9691 -2.9603 C 0 0 0 0 0 0 6.8049 -2.7403 -3.2291 C 0 0 0 0 0 0 7.6224 -3.1008 -2.2663 N 0 0 0 0 0 0 7.3896 -2.7785 -0.9587 C 0 0 0 0 0 0 8.1379 -3.1013 -0.0447 O 0 0 0 0 0 0 6.2378 -2.0483 -0.6794 N 0 0 0 0 0 0 6.1063 -1.8382 0.2946 H 0 0 0 0 0 0 7.0946 -3.1049 -4.4841 N 0 0 0 0 0 0 4.7784 -1.5499 -3.9810 N 0 0 0 0 0 0 -1.1176 1.7140 -0.0901 H 0 0 0 0 0 0 0.8783 3.1409 0.3262 H 0 0 0 0 0 0 3.1453 2.1281 0.3763 H 0 0 0 0 0 0 1.4236 -1.7528 -0.4057 H 0 0 0 0 0 0 -0.8438 -0.7325 -0.4571 H 0 0 0 0 0 0 4.5465 0.2044 0.4024 H 0 0 0 0 0 0 3.8094 -1.3623 0.6932 H 0 0 0 0 0 0 3.4970 -0.8852 -2.0062 H 0 0 0 0 0 0 6.3458 -3.1545 -5.1546 H 0 0 0 0 0 0 7.9584 -3.6039 -4.6303 H 0 0 0 0 0 0 4.2648 -0.7131 -3.7558 H 0 0 0 0 0 0 5.2580 -1.4622 -4.8625 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 17 27 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03848590 > -58.9686 > 0.000152525 > 1 > ZINC03848590-740 $$$$ ZINC03848678 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.3628 -0.2183 0.3800 C 0 0 0 0 0 0 -1.0689 -0.8054 0.3345 O 0 0 0 0 0 0 0.0056 0.0397 0.1480 C 0 0 0 0 0 0 -0.0507 1.4422 -0.0001 C 0 0 0 0 0 0 1.0534 2.1850 -0.1738 N 0 0 0 0 0 0 2.2134 1.5457 -0.2111 C 0 0 0 0 0 0 2.3896 0.2399 -0.0794 N 0 0 0 0 0 0 1.2913 -0.5060 0.0958 C 0 0 0 0 0 0 1.4127 -1.8499 0.2354 O 0 0 0 0 0 0 3.3702 2.2583 -0.3876 N 0 0 0 0 0 0 3.6098 3.9617 -0.4981 S 0 0 0 0 0 0 5.0217 4.1637 -0.1371 O 0 0 0 0 0 0 3.1040 4.3732 -1.8171 O 0 0 0 0 0 0 2.5831 4.6466 0.8020 C 0 0 0 0 0 0 1.3971 5.3337 0.4783 C 0 0 0 0 0 0 0.5901 5.8557 1.5087 C 0 0 0 0 0 0 0.9744 5.6909 2.8555 C 0 0 0 0 0 0 2.1648 5.0050 3.1744 C 0 0 0 0 0 0 2.9726 4.4823 2.1449 C 0 0 0 0 0 0 0.2070 6.1852 3.8335 N 0 0 0 0 0 0 -2.6048 0.2912 -0.5540 H 0 0 0 0 0 0 -3.1084 -0.9996 0.5295 H 0 0 0 0 0 0 -2.4547 0.4855 1.2086 H 0 0 0 0 0 0 -0.9821 1.9875 0.0235 H 0 0 0 0 0 0 0.5345 -2.1866 0.3403 H 0 0 0 0 0 0 4.1985 1.6932 -0.4272 H 0 0 0 0 0 0 1.1102 5.4436 -0.5572 H 0 0 0 0 0 0 -0.3213 6.3760 1.2530 H 0 0 0 0 0 0 2.4679 4.8733 4.2030 H 0 0 0 0 0 0 3.8880 3.9568 2.3737 H 0 0 0 0 0 0 0.5467 6.2203 4.7842 H 0 0 0 0 0 0 -0.5504 6.8186 3.6202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03848678 > -127.66 > 7.19516e-05 > 1 > ZINC03848678-741 $$$$ ZINC03848714 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.6458 -3.4625 -2.6924 C 0 0 0 0 0 0 -5.3345 -2.4010 -1.8101 O 0 0 0 0 0 0 -4.1326 -1.7949 -1.9023 C 0 0 0 0 0 0 -3.2719 -2.1230 -2.7236 O 0 0 0 0 0 0 -3.9509 -0.6900 -0.9090 C 0 0 0 0 0 0 -2.7323 0.0424 -0.9130 C 0 0 0 0 0 0 -2.5113 1.0901 0.0125 C 0 0 0 0 0 0 -3.5833 1.3311 0.8945 C 0 0 0 0 0 0 -4.7408 0.5861 0.8133 C 0 0 0 0 0 0 -4.9563 -0.4268 -0.0294 N 0 0 0 0 0 0 -5.5852 0.9645 1.7776 N 0 0 0 0 0 0 -6.1189 0.2306 2.2187 H 0 0 0 0 0 0 -4.9197 1.9405 2.5520 N 0 0 0 0 0 0 -5.3839 2.3758 3.3348 H 0 0 0 0 0 0 -3.7124 2.2424 2.0568 C 0 0 0 0 0 0 -2.9056 3.0646 2.4764 O 0 0 0 0 0 0 -1.2329 1.8255 0.0123 C 0 0 0 0 0 0 -0.0088 1.1233 0.0598 C 0 0 0 0 0 0 1.2215 1.8090 0.0393 C 0 0 0 0 0 0 1.2415 3.2146 -0.0322 C 0 0 0 0 0 0 0.0295 3.9277 -0.0884 C 0 0 0 0 0 0 -1.1963 3.2344 -0.0697 C 0 0 0 0 0 0 2.4087 3.8703 -0.0483 N 0 0 0 0 0 0 -5.6147 -3.1272 -3.7300 H 0 0 0 0 0 0 -4.9425 -4.2875 -2.5716 H 0 0 0 0 0 0 -6.6484 -3.8358 -2.4847 H 0 0 0 0 0 0 -1.9635 -0.2039 -1.6325 H 0 0 0 0 0 0 -0.0142 0.0449 0.1156 H 0 0 0 0 0 0 2.1420 1.2457 0.0779 H 0 0 0 0 0 0 0.0244 5.0061 -0.1452 H 0 0 0 0 0 0 -2.1210 3.7906 -0.1101 H 0 0 0 0 0 0 3.2647 3.3859 0.1783 H 0 0 0 0 0 0 2.4254 4.8703 0.0891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03848714 > -9.43837 > 5.47747e-05 > 1 > ZINC03848714-742 $$$$ ZINC03848804 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.6223 -4.0147 1.8344 C 0 0 0 0 0 0 -7.5790 -4.9125 0.7520 C 0 0 0 0 0 0 -6.4977 -4.8770 -0.1501 C 0 0 0 0 0 0 -5.4470 -3.9448 0.0177 C 0 0 0 0 0 0 -5.5017 -3.0455 1.1118 C 0 0 0 0 0 0 -6.5839 -3.0821 2.0134 C 0 0 0 0 0 0 -4.3184 -3.9395 -0.9608 C 0 0 0 0 0 0 -4.2628 -4.7179 -1.9149 O 0 0 0 0 0 0 -3.2058 -2.9110 -0.7349 C 0 0 0 0 0 0 -1.8736 -2.9794 -1.9768 S 0 0 0 0 0 0 -0.8836 -1.6841 -1.3336 C 0 0 0 0 0 0 -1.1672 -0.9579 -0.2412 N 0 0 0 0 0 0 0.6849 -1.7258 -2.7505 H 0 0 0 0 0 0 -0.0919 -0.0788 -0.1565 C 0 0 0 0 0 0 0.7823 -0.2945 -1.1702 C 0 0 0 0 0 0 0.2701 -1.3257 -1.9231 N 0 0 0 0 0 0 2.0060 0.4703 -1.3480 C 0 0 0 0 0 0 2.1633 1.4110 -0.3908 N 0 0 0 0 0 0 1.2325 1.6144 0.6579 C 0 0 0 0 0 0 0.1372 0.9188 0.8043 N 0 0 0 0 0 0 1.5942 2.6256 1.5188 N 0 0 0 0 0 0 2.7936 0.2690 -2.2694 O 0 0 0 0 0 0 -8.4516 -4.0416 2.5266 H 0 0 0 0 0 0 -8.3748 -5.6298 0.6117 H 0 0 0 0 0 0 -6.4778 -5.5734 -0.9776 H 0 0 0 0 0 0 -4.7238 -2.3155 1.2823 H 0 0 0 0 0 0 -6.6173 -2.3925 2.8448 H 0 0 0 0 0 0 -2.7715 -3.0722 0.2516 H 0 0 0 0 0 0 -3.6414 -1.9121 -0.7455 H 0 0 0 0 0 0 1.0065 2.8612 2.3057 H 0 0 0 0 0 0 2.4221 3.1954 1.4594 H 0 0 0 0 0 0 2.9929 1.9733 -0.4604 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 14 1 0 0 0 13 16 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 32 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03848804 > -39.974 > 0.000183642 > 1 > ZINC03848804-743 $$$$ ZINC03848810 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.8112 2.8377 1.9578 C 0 0 0 0 0 0 0.0873 3.8633 1.6155 C 0 0 0 0 0 0 0.9268 3.7100 0.4975 C 0 0 0 0 0 0 0.8734 2.5383 -0.2824 C 0 0 0 0 0 0 -0.0319 1.4974 0.0485 C 0 0 0 0 0 0 -0.8689 1.6633 1.1824 C 0 0 0 0 0 0 -0.0830 0.2395 -0.7598 C 0 0 0 0 0 0 0.8074 -0.1185 -1.5314 O 0 0 0 0 0 0 -1.3292 -0.6347 -0.5828 C 0 0 0 0 0 0 -1.4869 -1.9578 -1.8256 S 0 0 0 0 0 0 -2.9656 -2.6763 -1.2187 C 0 0 0 0 0 0 -3.6589 -2.2445 -0.1537 N 0 0 0 0 0 0 -3.1769 -4.2445 -2.6205 H 0 0 0 0 0 0 -4.7281 -3.1329 -0.0899 C 0 0 0 0 0 0 -4.6501 -4.0465 -1.0888 C 0 0 0 0 0 0 -3.5174 -3.7495 -1.8107 N 0 0 0 0 0 0 -5.6269 -5.1060 -1.2823 C 0 0 0 0 0 0 -6.6099 -5.0690 -0.3559 N 0 0 0 0 0 0 -6.6662 -4.1016 0.6779 C 0 0 0 0 0 0 -5.7807 -3.1556 0.8387 N 0 0 0 0 0 0 -7.7541 -4.2535 1.5072 N 0 0 0 0 0 0 -5.5498 -5.9304 -2.1900 O 0 0 0 0 0 0 1.6947 2.4505 -1.3554 F 0 0 0 0 0 0 -1.4554 2.9499 2.8188 H 0 0 0 0 0 0 0.1350 4.7653 2.2085 H 0 0 0 0 0 0 1.6192 4.4941 0.2285 H 0 0 0 0 0 0 -1.5650 0.8947 1.4855 H 0 0 0 0 0 0 -1.2985 -1.0919 0.4059 H 0 0 0 0 0 0 -2.2178 -0.0052 -0.6298 H 0 0 0 0 0 0 -7.8993 -3.6210 2.2811 H 0 0 0 0 0 0 -8.4681 -4.9598 1.4351 H 0 0 0 0 0 0 -7.3166 -5.7783 -0.4377 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 14 1 0 0 0 13 16 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 32 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03848810 > -39.5332 > 0.000112425 > 1 > ZINC03848810-744 $$$$ ZINC03848817 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.3973 -5.9272 -0.2840 C 0 0 0 0 0 0 -3.7832 -5.6805 -0.2450 C 0 0 0 0 0 0 -4.2616 -4.3558 -0.2676 C 0 0 0 0 0 0 -3.3587 -3.2769 -0.3294 C 0 0 0 0 0 0 -1.9680 -3.5201 -0.3689 C 0 0 0 0 0 0 -1.4925 -4.8492 -0.3461 C 0 0 0 0 0 0 -0.9808 -2.3682 -0.4378 C 0 0 0 0 0 0 -0.0669 -2.2411 1.1292 S 0 0 0 0 0 0 0.9637 -0.8737 0.7341 C 0 0 0 0 0 0 1.0800 -0.3024 -0.4743 N 0 0 0 0 0 0 1.8213 -0.5501 2.6395 H 0 0 0 0 0 0 2.0052 0.7144 -0.2597 C 0 0 0 0 0 0 2.4103 0.7252 1.0341 C 0 0 0 0 0 0 1.7409 -0.2961 1.6673 N 0 0 0 0 0 0 3.3751 1.6758 1.5628 C 0 0 0 0 0 0 3.8124 2.5377 0.6185 N 0 0 0 0 0 0 3.3712 2.5032 -0.7276 C 0 0 0 0 0 0 2.5047 1.6419 -1.1877 N 0 0 0 0 0 0 3.9478 3.4735 -1.5152 N 0 0 0 0 0 0 3.7383 1.6782 2.7368 O 0 0 0 0 0 0 -3.8377 -2.0103 -0.3526 F 0 0 0 0 0 0 -2.0271 -6.9424 -0.2641 H 0 0 0 0 0 0 -4.4792 -6.5053 -0.1964 H 0 0 0 0 0 0 -5.3231 -4.1605 -0.2373 H 0 0 0 0 0 0 -0.4292 -5.0404 -0.3707 H 0 0 0 0 0 0 -1.4905 -1.4254 -0.6403 H 0 0 0 0 0 0 -0.2834 -2.5386 -1.2587 H 0 0 0 0 0 0 3.7065 3.5459 -2.4933 H 0 0 0 0 0 0 4.6168 4.1657 -1.2205 H 0 0 0 0 0 0 4.4823 3.2210 0.9241 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 12 1 0 0 0 11 14 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03848817 > -47.1836 > 0.000113671 > 1 > ZINC03848817-745 $$$$ ZINC03848857 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.2322 -1.6952 0.2819 C 0 0 0 0 0 0 2.0162 -1.2086 -0.2497 C 0 0 0 0 0 0 1.3459 -0.2011 0.4592 C 0 0 0 0 0 0 1.8454 0.3047 1.6399 C 0 0 0 0 0 0 3.0501 -0.1603 2.1902 C 0 0 0 0 0 0 3.7612 -1.1713 1.4974 C 0 0 0 0 0 0 4.9697 -1.6276 2.0918 N 0 0 0 0 0 0 5.9749 -2.3530 1.5701 C 0 0 0 0 0 0 6.0109 -2.7617 0.4123 O 0 0 0 0 0 0 7.1439 -2.6682 2.4999 C 0 0 0 0 0 0 7.0782 -1.8256 4.1180 S 0 0 0 0 0 0 8.6011 -2.3686 4.8594 C 0 0 0 0 0 0 8.8976 -1.7942 6.0176 N 0 0 0 0 0 0 10.0315 -2.1899 6.5924 C 0 0 0 0 0 0 10.8684 -3.1535 6.0211 C 0 0 0 0 0 0 10.4418 -3.6856 4.7965 C 0 0 0 0 0 0 9.3037 -3.2906 4.2160 N 0 0 0 0 0 0 11.1875 -4.6301 4.1612 O 0 0 0 0 0 0 10.3295 -1.6116 7.7555 N 0 0 0 0 0 0 1.0057 1.2582 2.1177 O 0 0 0 0 0 0 -0.0473 1.3408 1.1913 C 0 0 0 0 0 0 0.1769 0.4176 0.1569 O 0 0 0 0 0 0 3.7387 -2.4789 -0.2606 H 0 0 0 0 0 0 1.6130 -1.6010 -1.1711 H 0 0 0 0 0 0 3.4140 0.2569 3.1172 H 0 0 0 0 0 0 5.1433 -1.3307 3.0420 H 0 0 0 0 0 0 7.1757 -3.7467 2.6572 H 0 0 0 0 0 0 8.0690 -2.3922 1.9928 H 0 0 0 0 0 0 11.7838 -3.4634 6.4999 H 0 0 0 0 0 0 11.9752 -4.8576 4.6243 H 0 0 0 0 0 0 11.1601 -1.8255 8.2826 H 0 0 0 0 0 0 9.7009 -0.9189 8.1340 H 0 0 0 0 0 0 -0.0927 2.3490 0.7777 H 0 0 0 0 0 0 -0.9909 1.1117 1.6879 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03848857 > -142.344 > 0.000115487 > 1 > ZINC03848857-746 $$$$ ZINC03848906 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0653 1.5069 1.0017 C 0 0 0 0 0 0 0.2627 2.8714 1.2902 C 0 0 0 0 0 0 0.2558 3.8309 0.2477 C 0 0 0 0 0 0 0.0613 3.3923 -1.0806 C 0 0 0 0 0 0 -0.1357 2.0280 -1.3677 C 0 0 0 0 0 0 -0.1357 1.0824 -0.3249 C 0 0 0 0 0 0 -0.3247 1.6341 -2.6596 O 0 0 0 0 0 0 0.4579 5.2262 0.4443 N 0 0 0 0 0 0 0.4811 5.9484 1.5799 C 0 0 0 0 0 0 0.2947 5.4887 2.7031 O 0 0 0 0 0 0 0.7200 7.4506 1.4351 C 0 0 0 0 0 0 1.7122 7.9265 -0.0154 S 0 0 0 0 0 0 1.7582 9.7237 0.2004 C 0 0 0 0 0 0 1.2069 10.4449 1.1281 N 0 0 0 0 0 0 1.3850 11.8258 1.0774 C 0 0 0 0 0 0 2.0967 12.4511 0.1164 C 0 0 0 0 0 0 2.7187 11.6445 -0.9312 C 0 0 0 0 0 0 2.5072 10.3162 -0.8197 N 0 0 0 0 0 0 3.3872 12.0961 -1.8566 O 0 0 0 0 0 0 0.7685 12.4412 2.0906 O 0 0 0 0 0 0 0.0705 0.7843 1.8047 H 0 0 0 0 0 0 0.4229 3.1510 2.3205 H 0 0 0 0 0 0 0.0569 4.0994 -1.8971 H 0 0 0 0 0 0 -0.2852 0.0321 -0.5281 H 0 0 0 0 0 0 -0.4560 0.7037 -2.7594 H 0 0 0 0 0 0 0.5944 5.7657 -0.3964 H 0 0 0 0 0 0 -0.2474 7.9511 1.3892 H 0 0 0 0 0 0 1.2202 7.8118 2.3346 H 0 0 0 0 0 0 2.2112 13.5252 0.1135 H 0 0 0 0 0 0 2.9286 9.7361 -1.5262 H 0 0 0 0 0 0 0.3587 11.7693 2.6139 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03848906 > -34.5189 > 8.60623e-05 > 1 > ZINC03848906-747 $$$$ ZINC03848927 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1945 1.6178 -0.9206 C 0 0 0 0 0 0 0.5954 2.9559 -1.1020 C 0 0 0 0 0 0 0.3791 3.9117 -0.0792 C 0 0 0 0 0 0 -0.2300 3.4964 1.1253 C 0 0 0 0 0 0 -0.6303 2.1584 1.3056 C 0 0 0 0 0 0 -0.4197 1.2167 0.2805 C 0 0 0 0 0 0 -1.2203 1.7841 2.4771 O 0 0 0 0 0 0 0.7631 5.2784 -0.1742 N 0 0 0 0 0 0 1.1477 6.0035 -1.2397 C 0 0 0 0 0 0 1.2316 5.5687 -2.3856 O 0 0 0 0 0 0 1.4912 7.4684 -0.9815 C 0 0 0 0 0 0 1.1613 8.0410 0.7201 S 0 0 0 0 0 0 1.6144 9.7574 0.6088 C 0 0 0 0 0 0 1.3667 10.4751 1.6963 N 0 0 0 0 0 0 1.7020 11.7621 1.6361 C 0 0 0 0 0 0 2.2826 12.3360 0.5009 C 0 0 0 0 0 0 2.4944 11.4709 -0.5815 C 0 0 0 0 0 0 2.1588 10.1777 -0.5248 N 0 0 0 0 0 0 3.0546 11.9348 -1.7316 O 0 0 0 0 0 0 1.4518 12.4826 2.7289 N 0 0 0 0 0 0 0.3623 0.8981 -1.7083 H 0 0 0 0 0 0 1.0723 3.2206 -2.0337 H 0 0 0 0 0 0 -0.4006 4.2036 1.9239 H 0 0 0 0 0 0 -0.7207 0.1867 0.4029 H 0 0 0 0 0 0 -1.4627 0.8717 2.5062 H 0 0 0 0 0 0 0.7057 5.8190 0.6777 H 0 0 0 0 0 0 2.5462 7.6188 -1.2125 H 0 0 0 0 0 0 0.9210 8.0818 -1.6798 H 0 0 0 0 0 0 2.5487 13.3807 0.4681 H 0 0 0 0 0 0 3.2624 12.8527 -1.7015 H 0 0 0 0 0 0 1.6577 13.4652 2.8029 H 0 0 0 0 0 0 1.0298 12.0317 3.5271 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03848927 > -153.843 > 0.00015193 > 1 > ZINC03848927-748 $$$$ ZINC03849331 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.9536 -4.6181 0.0301 C 0 0 0 0 0 0 -1.5182 -3.2100 0.0066 C 0 0 0 0 0 0 -2.8386 -2.8973 -0.0115 C 0 0 0 0 0 0 -3.3296 -1.5139 -0.0339 C 0 0 0 0 0 0 -4.5154 -1.2034 -0.0505 O 0 0 0 0 0 0 -2.3748 -0.5663 -0.0353 N 0 0 0 0 0 0 -2.6577 0.4000 -0.0499 H 0 0 0 0 0 0 -1.0554 -0.8593 -0.0176 C 0 0 0 0 0 0 -0.5897 -2.1468 0.0034 N 0 0 0 0 0 0 0.7585 -2.2324 0.0187 N 0 0 0 0 0 0 1.1296 -0.9566 0.0068 C 0 0 0 0 0 0 0.0265 -0.0335 -0.0160 C 0 0 0 0 0 0 -0.0213 1.3810 -0.0346 N 0 0 0 0 0 0 1.0641 1.9911 -0.0111 N 0 0 0 0 0 0 1.0280 3.4063 -0.0306 C 0 0 0 0 0 0 -0.1733 4.1571 -0.0913 C 0 0 0 0 0 0 -0.1314 5.5652 -0.1078 C 0 0 0 0 0 0 1.1072 6.2341 -0.0642 C 0 0 0 0 0 0 2.3023 5.4949 -0.0042 C 0 0 0 0 0 0 2.2620 4.0874 0.0123 C 0 0 0 0 0 0 1.1603 7.5957 -0.0797 O 0 0 0 0 0 0 2.4238 -0.6366 0.0150 N 0 0 0 0 0 0 -0.3427 -4.7638 0.9215 H 0 0 0 0 0 0 -1.7474 -5.3648 0.0310 H 0 0 0 0 0 0 -0.3240 -4.7858 -0.8443 H 0 0 0 0 0 0 -3.5697 -3.6915 -0.0095 H 0 0 0 0 0 0 -1.1358 3.6691 -0.1260 H 0 0 0 0 0 0 -1.0565 6.1203 -0.1543 H 0 0 0 0 0 0 3.2522 6.0085 0.0292 H 0 0 0 0 0 0 3.1869 3.5314 0.0587 H 0 0 0 0 0 0 0.3137 8.0122 -0.1208 H 0 0 0 0 0 0 2.7325 0.3230 0.0009 H 0 0 0 0 0 0 3.1248 -1.3614 0.0267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC03849331 > -22.3317 > 8.73995e-05 > 1 > ZINC03849331-749 $$$$ ZINC03852748 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.0205 -2.9107 -0.5240 C 0 0 0 0 0 0 2.4214 -3.2589 -0.3577 N 0 0 0 0 0 0 3.5758 -2.5208 -0.5828 C 0 0 0 0 0 0 4.6331 -3.3386 -0.3048 C 0 0 0 0 0 0 4.0540 -4.5695 0.0989 C 0 0 0 0 0 0 2.7257 -4.5085 0.0723 N 0 0 0 0 0 0 6.3232 -2.9829 -0.3716 Cl 0 0 0 0 0 0 3.6607 -1.1118 -1.0408 C 0 0 0 0 0 0 4.5695 -0.7204 -1.7684 O 0 0 0 0 0 0 2.7184 -0.2822 -0.5700 N 0 0 0 0 0 0 2.6562 1.0741 -0.8974 N 0 0 0 0 0 0 3.4344 1.9683 -0.1374 C 0 0 0 0 0 0 3.2837 3.2609 -0.1315 N 0 0 0 0 0 0 2.2773 3.7679 -0.9723 C 0 0 0 0 0 0 1.4831 2.9241 -1.8001 C 0 0 0 0 0 0 1.6752 1.4609 -1.8143 C 0 0 0 0 0 0 0.9710 0.7147 -2.5965 N 0 0 0 0 0 0 0.6455 3.7820 -2.4510 C 0 0 0 0 0 0 0.9687 5.0447 -1.9887 N 0 0 0 0 0 0 0.5249 5.9035 -2.2860 H 0 0 0 0 0 0 1.9686 5.0474 -1.0756 N 0 0 0 0 0 0 0.8743 -2.3649 -1.4562 H 0 0 0 0 0 0 0.4102 -3.8150 -0.5621 H 0 0 0 0 0 0 0.6843 -2.3038 0.3165 H 0 0 0 0 0 0 4.5411 -5.4816 0.4129 H 0 0 0 0 0 0 1.9968 -0.5897 0.0618 H 0 0 0 0 0 0 4.2102 1.4982 0.4695 H 0 0 0 0 0 0 1.2481 -0.2513 -2.5348 H 0 0 0 0 0 0 -0.1271 3.5954 -3.1824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC03852748 > -2.70756 > 8.81556e-05 > 1 > ZINC03852748-750 $$$$ ZINC03854989 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.2203 1.7208 0.2259 C 0 0 0 0 0 0 0.0510 1.0753 -0.2378 C 0 0 0 0 0 0 -1.0963 1.6917 -0.4769 N 0 0 0 0 0 0 -1.1349 3.0142 -0.2588 C 0 0 0 0 0 0 -2.1562 3.8529 -0.4207 N 0 0 0 0 0 0 -1.6909 5.1108 -0.0603 C 0 0 0 0 0 0 -0.3766 5.0518 0.3200 C 0 0 0 0 0 0 0.0006 3.7256 0.2048 N 0 0 0 0 0 0 1.1740 3.0778 0.4464 C 0 0 0 0 0 0 -2.5926 6.3060 -0.1099 C 0 0 0 0 0 0 -2.7272 7.0211 1.5509 S 0 0 0 0 0 0 -3.7822 8.4489 1.2012 C 0 0 0 0 0 0 -4.0425 9.1581 2.3752 N 0 0 0 0 0 0 -3.6565 8.8298 3.2444 H 0 0 0 0 0 0 -4.7950 10.2752 2.4298 C 0 0 0 0 0 0 -4.9829 10.8552 3.4962 O 0 0 0 0 0 0 -5.3402 10.7067 1.1422 C 0 0 0 0 0 0 -5.0647 9.9893 0.0293 C 0 0 0 0 0 0 -4.2713 8.8441 0.0652 N 0 0 0 0 0 0 -5.5126 10.2814 -1.2400 N 0 0 0 0 0 0 2.1311 1.1557 0.4029 H 0 0 0 0 0 0 0.0628 0.0047 -0.4192 H 0 0 0 0 0 0 0.3144 5.8050 0.6644 H 0 0 0 0 0 0 2.0110 3.6686 0.8009 H 0 0 0 0 0 0 -2.2006 7.0562 -0.7971 H 0 0 0 0 0 0 -3.5885 6.0365 -0.4644 H 0 0 0 0 0 0 -5.9557 11.5930 1.1023 H 0 0 0 0 0 0 -5.3156 9.6637 -2.0145 H 0 0 0 0 0 0 -6.1511 11.0401 -1.4313 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03854989 > -46.9554 > 5.64978e-05 > 1 > ZINC03854989-751 $$$$ ZINC03854989 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.2497 1.7718 0.1645 C 0 0 0 0 0 0 0.0270 1.0617 0.1875 C 0 0 0 0 0 0 -1.1616 1.6555 0.1333 N 0 0 0 0 0 0 -1.1558 2.9842 0.0540 C 0 0 0 0 0 0 -1.7386 5.0946 -0.0769 C 0 0 0 0 0 0 -0.3503 5.0620 -0.0548 C 0 0 0 0 0 0 -0.0559 3.7155 0.0269 N 0 0 0 0 0 0 1.1961 3.1459 0.0818 C 0 0 0 0 0 0 -2.5624 6.3468 -0.1315 C 0 0 0 0 0 0 -2.9221 6.8706 1.5636 S 0 0 0 0 0 0 -3.8857 8.3679 1.2301 C 0 0 0 0 0 0 -4.2868 8.9743 2.4210 N 0 0 0 0 0 0 -4.0327 8.5663 3.3051 H 0 0 0 0 0 0 -5.0154 10.1069 2.4794 C 0 0 0 0 0 0 -5.3330 10.5886 3.5623 O 0 0 0 0 0 0 -5.3689 10.6723 1.1772 C 0 0 0 0 0 0 -4.9596 10.0504 0.0478 C 0 0 0 0 0 0 -4.2045 8.8778 0.0801 N 0 0 0 0 0 0 -5.2254 10.4787 -1.2343 N 0 0 0 0 0 0 2.1993 1.2400 0.2122 H 0 0 0 0 0 0 0.0254 -0.0233 0.2527 H 0 0 0 0 0 0 0.3838 5.8590 -0.0803 H 0 0 0 0 0 0 2.0569 3.8084 0.0575 H 0 0 0 0 0 0 -2.0361 7.1489 -0.6517 H 0 0 0 0 0 0 -3.5002 6.1848 -0.6653 H 0 0 0 0 0 0 -5.9533 11.5803 1.1405 H 0 0 0 0 0 0 -4.9083 9.9709 -2.0466 H 0 0 0 0 0 0 -5.7716 11.3087 -1.4241 H 0 0 0 0 0 0 -2.2125 3.7757 -0.0060 N 0 3 0 0 0 0 -3.1757 3.4630 0.0152 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 4 29 2 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03854989 > -16.3436 > 0.000203797 > 1 > ZINC03854989-752 $$$$ ZINC03856395 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.9153 -2.6681 5.7939 C 0 0 0 0 0 0 2.2279 -2.9552 5.3310 C 0 0 0 0 0 0 2.6963 -2.4285 4.1026 C 0 0 0 0 0 0 1.8047 -1.6196 3.3793 C 0 0 0 0 0 0 0.5373 -1.3416 3.8257 C 0 0 0 0 0 0 0.0418 -1.8479 5.0386 C 0 0 0 0 0 0 -0.1072 -0.4683 2.8132 C 0 0 0 0 0 0 -1.2550 -0.0313 2.8752 O 0 0 0 0 0 0 0.8119 -0.2780 1.8354 N 0 0 0 0 0 0 1.9740 -0.9236 2.0815 C 0 0 0 0 0 0 2.9832 -0.9366 1.3779 O 0 0 0 0 0 0 0.5842 0.5247 0.6336 C 0 0 0 0 0 0 1.2843 2.1975 0.8515 S 0 0 0 0 0 0 2.5951 2.3284 -0.4180 C 0 0 0 0 0 0 2.9274 3.3951 -1.0783 N 0 0 0 0 0 0 3.9415 3.3250 -2.0306 C 0 0 0 0 0 0 4.6071 2.1769 -2.2854 C 0 0 0 0 0 0 4.2719 0.9696 -1.5313 C 0 0 0 0 0 0 3.2862 1.1274 -0.6247 N 0 0 0 0 0 0 4.8261 -0.1166 -1.6789 O 0 0 0 0 0 0 4.1593 4.5316 -2.6579 N 0 0 0 0 0 0 0.5793 -3.0809 6.7347 H 0 0 0 0 0 0 2.8774 -3.5835 5.9243 H 0 0 0 0 0 0 3.6918 -2.6358 3.7344 H 0 0 0 0 0 0 -0.9599 -1.6184 5.3748 H 0 0 0 0 0 0 -0.4858 0.6339 0.4493 H 0 0 0 0 0 0 0.9817 0.0263 -0.2510 H 0 0 0 0 0 0 5.3889 2.1327 -3.0288 H 0 0 0 0 0 0 3.1144 0.3268 -0.0295 H 0 0 0 0 0 0 3.6410 5.3549 -2.3857 H 0 0 0 0 0 0 4.8872 4.6700 -3.3439 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03856395 > 9.70404 > 0.000124393 > 1 > ZINC03856395-753 $$$$ ZINC03857218 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 3.5172 1.9354 -0.9139 C 0 0 0 0 0 0 2.3027 1.3157 -1.2642 C 0 0 0 0 0 0 1.1950 1.3963 -0.4019 C 0 0 0 0 0 0 1.3008 2.1022 0.8113 C 0 0 0 0 0 0 2.5149 2.7232 1.1627 C 0 0 0 0 0 0 3.6396 2.6359 0.3056 C 0 0 0 0 0 0 4.8935 3.2494 0.5787 N 0 0 0 0 0 0 5.3966 3.6802 1.7493 C 0 0 0 0 0 0 4.8103 3.5841 2.8239 O 0 0 0 0 0 0 6.7194 4.2499 1.5586 C 0 0 0 0 0 0 7.4762 4.7591 2.5574 C 0 0 0 0 0 0 8.8031 5.3201 2.3015 C 0 0 0 0 0 0 9.3571 5.3900 1.2072 O 0 0 0 0 0 0 9.3819 5.7686 3.4173 N 0 0 0 0 0 0 8.6862 5.6370 4.5313 C 0 0 0 0 0 0 9.0937 6.0048 5.6284 O 0 0 0 0 0 0 7.1384 4.8937 4.2976 S 0 0 0 0 0 0 0.0255 0.7917 -0.7526 O 0 0 0 0 0 0 4.3537 1.8581 -1.5926 H 0 0 0 0 0 0 2.2195 0.7763 -2.1966 H 0 0 0 0 0 0 0.4582 2.1792 1.4822 H 0 0 0 0 0 0 2.5542 3.2675 2.0941 H 0 0 0 0 0 0 5.5110 3.3297 -0.2121 H 0 0 0 0 0 0 7.1346 4.2748 0.5604 H 0 0 0 0 0 0 10.2967 6.1840 3.4131 H 0 0 0 0 0 0 -0.6587 0.8834 -0.1077 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 M END > ZINC03857218 > -42.7638 > 9.8209e-05 > 1 > ZINC03857218-754 $$$$ ZINC03857220 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.3180 -0.2761 -0.1990 C 0 0 0 0 0 0 4.9085 1.1653 -0.1613 C 0 0 0 0 0 0 3.6286 1.6758 -0.1932 C 0 0 0 0 0 0 3.6369 3.4273 -0.1571 S 0 0 0 0 0 0 5.3862 3.3760 -0.0700 C 0 0 0 0 0 0 5.8984 2.1515 -0.0795 N 0 0 0 0 0 0 6.1510 4.5172 0.0037 N 0 0 0 0 0 0 2.3200 0.9997 -0.2934 C 0 0 0 0 0 0 2.2283 -0.1463 -0.7345 O 0 0 0 0 0 0 1.2500 1.6601 0.1658 N 0 0 0 0 0 0 -0.0118 1.0778 0.1264 N 0 0 0 0 0 0 -1.1820 1.7806 0.3666 C 0 0 0 0 0 0 -1.2160 3.0902 0.6790 C 0 0 0 0 0 0 -2.4156 0.9897 0.1957 C 0 0 0 0 0 0 -2.4903 -0.3371 0.6753 C 0 0 0 0 0 0 -3.6713 -1.0908 0.5242 C 0 0 0 0 0 0 -4.8070 -0.5336 -0.1067 C 0 0 0 0 0 0 -4.7333 0.7963 -0.5803 C 0 0 0 0 0 0 -3.5523 1.5497 -0.4276 C 0 0 0 0 0 0 -6.0458 -1.3234 -0.2654 N 0 3 0 0 0 0 -7.0048 -0.7921 -0.8165 O 0 0 0 0 0 0 -6.0581 -2.4736 0.1617 O 0 5 0 0 0 0 5.0449 -0.7352 -1.1494 H 0 0 0 0 0 0 6.3945 -0.3942 -0.0731 H 0 0 0 0 0 0 4.8296 -0.8448 0.5923 H 0 0 0 0 0 0 5.7454 5.4056 -0.2455 H 0 0 0 0 0 0 7.1449 4.4226 -0.1405 H 0 0 0 0 0 0 1.3054 2.5851 0.5618 H 0 0 0 0 0 0 -0.0366 0.1386 -0.2603 H 0 0 0 0 0 0 -2.1554 3.5978 0.8446 H 0 0 0 0 0 0 -0.3233 3.6870 0.7816 H 0 0 0 0 0 0 -1.6430 -0.7828 1.1765 H 0 0 0 0 0 0 -3.7052 -2.1033 0.9003 H 0 0 0 0 0 0 -5.5882 1.2445 -1.0660 H 0 0 0 0 0 0 -3.5205 2.5612 -0.8057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03857220 > -19.9687 > 0.000138226 > 1 > ZINC03857220-755 $$$$ ZINC03857244 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.8566 3.8972 0.4336 C 0 0 0 0 0 0 0.4333 4.2413 -0.0138 C 0 0 0 0 0 0 1.3148 3.2380 -0.4593 C 0 0 0 0 0 0 0.9041 1.8902 -0.4567 C 0 0 0 0 0 0 -0.3867 1.5382 -0.0099 C 0 0 0 0 0 0 -1.2696 2.5505 0.4372 C 0 0 0 0 0 0 -0.6849 0.1525 -0.0540 N 0 0 0 0 0 0 -1.7960 -0.5164 0.2893 C 0 0 0 0 0 0 -2.8100 0.0169 0.7317 O 0 0 0 0 0 0 -1.6226 -1.9410 0.0631 C 0 0 0 0 0 0 -2.5725 -2.8698 0.3163 C 0 0 0 0 0 0 -2.3382 -4.2925 0.0673 C 0 0 0 0 0 0 -1.3058 -4.7877 -0.3777 O 0 0 0 0 0 0 -3.3992 -5.0381 0.3831 N 0 0 0 0 0 0 -4.4503 -4.3922 0.8522 C 0 0 0 0 0 0 -5.4925 -4.9494 1.1821 O 0 0 0 0 0 0 -4.2192 -2.6783 0.9586 S 0 0 0 0 0 0 1.7542 0.9087 -0.8879 O 0 0 0 0 0 0 -1.5343 4.6662 0.7758 H 0 0 0 0 0 0 0.7455 5.2757 -0.0147 H 0 0 0 0 0 0 2.3012 3.5157 -0.7997 H 0 0 0 0 0 0 -2.2651 2.3245 0.7869 H 0 0 0 0 0 0 0.0930 -0.3858 -0.4080 H 0 0 0 0 0 0 -0.6781 -2.2899 -0.3323 H 0 0 0 0 0 0 -3.4002 -6.0363 0.2707 H 0 0 0 0 0 0 2.5931 1.2442 -1.1663 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 M END > ZINC03857244 > -53.0025 > 0.000124026 > 1 > ZINC03857244-756 $$$$ ZINC03857861 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 5.4736 4.2752 -0.6984 C 0 0 0 0 0 0 4.1097 4.6683 -0.6561 O 0 0 0 0 0 0 3.1580 3.7022 -0.4137 C 0 0 0 0 0 0 3.4553 2.3238 -0.2282 C 0 0 0 0 0 0 2.4189 1.3890 -0.0349 C 0 0 0 0 0 0 1.1027 1.8730 0.0052 C 0 0 0 0 0 0 0.7741 3.2167 -0.1092 C 0 0 0 0 0 0 1.8135 4.1392 -0.3686 C 0 0 0 0 0 0 -0.7094 3.3117 -0.0122 C 0 0 0 0 0 0 -1.5916 4.3560 0.0778 C 0 0 0 0 0 0 -1.3519 5.8111 0.2401 C 0 0 0 0 0 0 -2.2945 6.6495 0.2118 N 0 0 0 0 0 0 -3.5437 5.9740 0.0274 C 0 0 0 0 0 0 -4.6713 6.5184 -0.0651 N 0 0 0 0 0 0 -3.3488 4.2053 -0.0492 S 0 0 0 0 0 0 -0.0876 6.2088 0.5459 O 0 0 0 0 0 0 -1.1512 1.9050 0.0095 C 0 0 0 0 0 0 -2.2842 1.4329 -0.0138 O 0 0 0 0 0 0 -0.0655 1.1318 0.0810 N 0 0 0 0 0 0 5.7939 3.8429 0.2506 H 0 0 0 0 0 0 5.6583 3.5620 -1.5028 H 0 0 0 0 0 0 6.0942 5.1512 -0.8868 H 0 0 0 0 0 0 4.4689 1.9553 -0.2616 H 0 0 0 0 0 0 2.6361 0.3352 0.0603 H 0 0 0 0 0 0 1.6324 5.1765 -0.5808 H 0 0 0 0 0 0 -4.5885 7.5214 0.0040 H 0 0 0 0 0 0 -0.1795 7.1382 0.6904 H 0 0 0 0 0 0 -0.0926 0.1255 0.1129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 M END > ZINC03857861 > 6.09805 > 0.000153227 > 1 > ZINC03857861-757 $$$$ ZINC03857902 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -7.5674 -0.6495 -0.0882 C 0 0 0 0 0 0 -6.1146 -0.9523 -0.2045 C 0 0 0 0 0 0 -5.1651 -0.0152 -0.1369 N 0 0 0 0 0 0 -3.8806 -0.5574 -0.2693 C 0 0 0 0 0 0 -3.8643 -1.9164 -0.4444 C 0 0 0 0 0 0 -5.4768 -2.5772 -0.4453 S 0 0 0 0 0 0 -2.6553 0.2634 -0.2243 C 0 0 0 0 0 0 -2.5566 1.6006 -0.0637 C 0 0 0 0 0 0 -1.2272 2.2512 -0.0242 C 0 0 0 0 0 0 -0.2437 1.7945 0.8855 C 0 0 0 0 0 0 1.0329 2.3941 0.9331 C 0 0 0 0 0 0 1.3330 3.4563 0.0623 C 0 0 0 0 0 0 0.3667 3.9127 -0.8449 C 0 0 0 0 0 0 -0.9049 3.3204 -0.8962 C 0 0 0 0 0 0 -1.8047 3.7966 -1.8102 O 0 0 0 0 0 0 0.6490 4.9355 -1.6977 O 0 0 0 0 0 0 2.5458 4.0694 0.0606 O 0 0 0 0 0 0 -3.6710 2.4164 0.0912 N 0 0 0 0 0 0 -3.5139 3.5628 0.8933 O 0 0 0 0 0 0 -8.1501 -1.5700 -0.1181 H 0 0 0 0 0 0 -7.7676 -0.1386 0.8536 H 0 0 0 0 0 0 -7.8814 -0.0082 -0.9115 H 0 0 0 0 0 0 -3.0133 -2.5686 -0.5698 H 0 0 0 0 0 0 -1.7358 -0.2935 -0.3341 H 0 0 0 0 0 0 -0.4734 0.9864 1.5642 H 0 0 0 0 0 0 1.7761 2.0444 1.6347 H 0 0 0 0 0 0 -2.5955 3.2740 -1.7581 H 0 0 0 0 0 0 -0.1425 5.0504 -2.2118 H 0 0 0 0 0 0 2.4926 4.7456 -0.6058 H 0 0 0 0 0 0 -4.5619 1.9416 0.2519 H 0 0 0 0 0 0 -3.3842 4.2978 0.3085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03857902 > -12.5068 > 0.000129523 > 1 > ZINC03857902-758 $$$$ ZINC03858175 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.0939 3.5271 -0.4754 C 0 0 0 0 0 0 -1.1054 2.1121 -0.5916 O 0 0 0 0 0 0 0.0013 1.4101 -0.1624 C 0 0 0 0 0 0 1.1526 2.0130 0.4040 C 0 0 0 0 0 0 2.2419 1.2225 0.8189 C 0 0 0 0 0 0 2.1960 -0.1760 0.6748 C 0 0 0 0 0 0 1.0563 -0.7815 0.1130 C 0 0 0 0 0 0 -0.0403 0.0062 -0.3058 C 0 0 0 0 0 0 -1.1739 -0.5536 -0.8613 O 0 0 0 0 0 0 -1.2690 -1.9323 -1.0117 C 0 0 0 0 0 0 -2.3750 -2.3652 -1.5158 N 0 0 0 0 0 0 -3.3376 -1.4645 -1.8559 N 0 0 0 0 0 0 -4.5147 -1.7807 -2.4395 C 0 0 0 0 0 0 -5.6828 -0.6788 -2.8108 S 0 0 0 0 0 0 -4.6379 -3.0934 -2.6950 N 0 0 0 0 0 0 -0.1447 -2.7948 -0.5891 C 0 0 0 0 0 0 0.9580 -2.2285 -0.0553 C 0 0 0 0 0 0 -0.3154 -4.2426 -0.7945 C 0 0 0 0 0 0 -1.0005 -4.8137 -1.6363 O 0 0 0 0 0 0 0.4067 -4.9838 0.0421 N 0 0 0 0 0 0 -1.0064 3.8413 0.5655 H 0 0 0 0 0 0 -0.2837 3.9688 -1.0571 H 0 0 0 0 0 0 -2.0317 3.9266 -0.8616 H 0 0 0 0 0 0 1.2249 3.0822 0.5311 H 0 0 0 0 0 0 3.1151 1.6921 1.2487 H 0 0 0 0 0 0 3.0355 -0.7764 0.9945 H 0 0 0 0 0 0 -3.1326 -0.4935 -1.6477 H 0 0 0 0 0 0 -3.8633 -3.6983 -2.4531 H 0 0 0 0 0 0 -5.4770 -3.4315 -3.1376 H 0 0 0 0 0 0 1.8122 -2.8178 0.2422 H 0 0 0 0 0 0 0.9582 -4.5566 0.7657 H 0 0 0 0 0 0 0.3445 -5.9851 -0.0550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03858175 > -35.0305 > 0.000103464 > 1 > ZINC03858175-759 $$$$ ZINC03859079 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -1.1488 -0.8404 0.3472 C 0 0 0 0 0 0 -0.1124 0.0227 -0.2241 N 0 0 0 0 0 0 -0.2855 1.3674 -0.1717 C 0 0 0 0 0 0 -1.5009 2.0726 -0.0122 C 0 0 0 0 0 0 -1.4728 3.4857 0.0272 C 0 0 0 0 0 0 -0.2445 4.1766 -0.0901 C 0 0 0 0 0 0 0.9682 3.4804 -0.2611 C 0 0 0 0 0 0 0.9090 2.0787 -0.2966 C 0 0 0 0 0 0 2.2536 1.0195 -0.5324 S 0 0 0 0 0 0 1.1801 -0.4431 -0.5711 C 0 0 0 0 0 0 1.6103 -1.6257 -0.8935 N 0 0 0 0 0 0 0.6608 -2.5708 -1.0754 N 0 0 0 0 0 0 -0.2183 5.9632 -0.0619 S 0 0 0 0 0 0 -1.5762 6.4517 -0.3325 O 0 0 0 0 0 0 0.5431 6.4198 1.1066 O 0 0 0 0 0 0 0.7053 6.3519 -1.4338 N 0 0 0 0 0 0 -1.7931 -1.2362 -0.4384 H 0 0 0 0 0 0 -0.7070 -1.6716 0.8985 H 0 0 0 0 0 0 -1.7733 -0.3109 1.0662 H 0 0 0 0 0 0 -2.4455 1.5557 0.0692 H 0 0 0 0 0 0 -2.3890 4.0470 0.1463 H 0 0 0 0 0 0 1.9022 4.0135 -0.3631 H 0 0 0 0 0 0 -0.2765 -2.3467 -0.7631 H 0 0 0 0 0 0 0.9822 -3.5336 -1.1044 H 0 0 0 0 0 0 0.1223 6.2475 -2.2612 H 0 0 0 0 0 0 1.0207 7.3152 -1.3394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03859079 > -6.93164 > 0.000152623 > 1 > ZINC03859079-760 $$$$ ZINC03859080 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.6273 5.2299 0.1366 C 0 0 0 0 0 0 2.4791 3.7782 0.0448 N 0 0 0 0 0 0 1.2519 3.2067 0.0564 C 0 0 0 0 0 0 0.0044 3.8623 0.1560 C 0 0 0 0 0 0 -1.1756 3.0835 0.1543 C 0 0 0 0 0 0 -1.1002 1.6752 0.0509 C 0 0 0 0 0 0 0.1422 1.0161 -0.0452 C 0 0 0 0 0 0 1.2971 1.8138 -0.0408 C 0 0 0 0 0 0 2.9268 1.2351 -0.1456 S 0 0 0 0 0 0 3.5944 2.9343 -0.0513 C 0 0 0 0 0 0 4.8227 3.3400 -0.0670 N 0 0 0 0 0 0 5.6918 2.3088 -0.1549 N 0 0 0 0 0 0 -2.6105 0.7205 0.0686 S 0 0 0 0 0 0 -3.4888 1.1788 -1.0142 O 0 0 0 0 0 0 -2.2654 -0.6972 0.2311 O 0 0 0 0 0 0 -3.3390 1.1987 1.5265 N 0 0 0 0 0 0 2.2108 5.5929 1.0762 H 0 0 0 0 0 0 3.6675 5.5551 0.0950 H 0 0 0 0 0 0 2.1029 5.7165 -0.6858 H 0 0 0 0 0 0 -0.0600 4.9377 0.2329 H 0 0 0 0 0 0 -2.1461 3.5537 0.2287 H 0 0 0 0 0 0 0.1986 -0.0600 -0.1205 H 0 0 0 0 0 0 6.6433 2.5431 -0.4197 H 0 0 0 0 0 0 5.2999 1.4085 -0.4170 H 0 0 0 0 0 0 -4.3204 0.9309 1.4899 H 0 0 0 0 0 0 -2.8705 0.7249 2.2955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03859080 > -16.1833 > 0.000146752 > 1 > ZINC03859080-761 $$$$ ZINC03859092 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.4540 1.0065 -0.2678 C 0 0 0 0 0 0 2.3704 1.4396 -1.2455 C 0 0 0 0 0 0 3.2159 2.5432 -0.9980 C 0 0 0 0 0 0 3.1153 3.2203 0.2438 C 0 0 0 0 0 0 2.1986 2.7837 1.2217 C 0 0 0 0 0 0 1.3694 1.6771 0.9661 C 0 0 0 0 0 0 2.1046 3.4292 2.4194 O 0 0 0 0 0 0 4.1020 2.9273 -2.0448 N 0 0 0 0 0 0 5.1949 3.7100 -1.9969 C 0 0 0 0 0 0 5.6198 4.2311 -0.9694 O 0 0 0 0 0 0 5.7945 3.8322 -3.3145 C 0 0 0 0 0 0 6.9094 4.5521 -3.5759 C 0 0 0 0 0 0 7.4659 4.6367 -4.9265 C 0 0 0 0 0 0 7.0102 4.0916 -5.9287 O 0 0 0 0 0 0 8.5635 5.3945 -4.9703 N 0 0 0 0 0 0 8.9544 5.9255 -3.8268 C 0 0 0 0 0 0 9.9440 6.6424 -3.7192 O 0 0 0 0 0 0 7.9347 5.5137 -2.4876 S 0 0 0 0 0 0 0.8141 0.1584 -0.4622 H 0 0 0 0 0 0 2.4184 0.9085 -2.1851 H 0 0 0 0 0 0 3.7277 4.0819 0.4590 H 0 0 0 0 0 0 0.6670 1.3451 1.7173 H 0 0 0 0 0 0 2.7317 4.1293 2.5198 H 0 0 0 0 0 0 3.9054 2.5169 -2.9427 H 0 0 0 0 0 0 5.3289 3.3210 -4.1460 H 0 0 0 0 0 0 9.0671 5.5541 -5.8250 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M END > ZINC03859092 > -34.6213 > 0.000119783 > 1 > ZINC03859092-762 $$$$ ZINC03859175 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -4.1435 0.2591 0.5023 C 0 0 0 0 0 0 -4.7819 -0.9887 0.3561 C 0 0 0 0 0 0 -4.2014 -1.9712 -0.4641 C 0 0 0 0 0 0 -2.9997 -1.7169 -1.1426 C 0 0 0 0 0 0 -2.3612 -0.4704 -0.9953 C 0 0 0 0 0 0 -2.9246 0.5217 -0.1603 C 0 0 0 0 0 0 -2.2782 1.8297 0.0182 C 0 0 0 0 0 0 -0.9863 2.0876 0.3240 C 0 0 0 0 0 0 -0.4495 3.4439 0.3785 C 0 0 0 0 0 0 -1.0735 4.4735 0.1361 O 0 0 0 0 0 0 0.8910 3.3841 0.7451 N 0 0 0 0 0 0 1.1265 2.1357 0.9075 C 0 0 0 0 0 0 2.3184 1.5413 1.3106 N 0 0 0 0 0 0 3.1373 2.0939 1.5107 H 0 0 0 0 0 0 2.3139 0.1616 1.5011 C 0 0 0 0 0 0 3.2798 -0.6710 1.9022 C 0 0 0 0 0 0 2.8322 -2.1203 1.9785 C 0 0 0 0 0 0 1.3471 -2.0855 1.5434 C 0 0 0 0 0 0 1.1348 -0.6338 1.2709 C 0 0 0 0 0 0 0.0366 -0.0745 0.8686 N 0 0 0 0 0 0 0.0621 1.2750 0.6691 N 0 0 0 0 0 0 -2.4811 -2.7005 -1.9381 O 0 0 0 0 0 0 -4.7741 -3.1901 -0.6370 O 0 0 0 0 0 0 -4.5909 1.0120 1.1356 H 0 0 0 0 0 0 -5.7103 -1.1918 0.8692 H 0 0 0 0 0 0 -1.4378 -0.2661 -1.5161 H 0 0 0 0 0 0 -2.9105 2.6801 -0.2010 H 0 0 0 0 0 0 4.2893 -0.3797 2.1574 H 0 0 0 0 0 0 2.9458 -2.4973 2.9957 H 0 0 0 0 0 0 3.4347 -2.7374 1.3108 H 0 0 0 0 0 0 0.6825 -2.4343 2.3344 H 0 0 0 0 0 0 1.1699 -2.6814 0.6478 H 0 0 0 0 0 0 -1.7296 -2.4149 -2.4348 H 0 0 0 0 0 0 -4.2014 -3.6559 -1.2354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03859175 > 23.0255 > 6.35742e-05 > 1 > ZINC03859175-763 $$$$ ZINC03859591 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -9.1518 -1.7857 0.3143 C 0 0 0 0 0 0 -8.5885 -0.4476 0.1191 N 0 0 0 0 0 0 -7.2409 -0.2997 0.1642 C 0 0 0 0 0 0 -6.3003 -1.1558 0.7757 C 0 0 0 0 0 0 -4.9258 -0.8354 0.7032 C 0 0 0 0 0 0 -4.4801 0.3350 0.0265 C 0 0 0 0 0 0 -5.4327 1.1854 -0.5751 C 0 0 0 0 0 0 -6.7917 0.8444 -0.4895 C 0 0 0 0 0 0 -8.1074 1.7642 -1.1309 S 0 0 0 0 0 0 -9.3329 0.6320 -0.4168 C 0 0 0 0 0 0 -10.6096 0.8731 -0.4251 N 0 0 0 0 0 0 -11.3679 0.0526 0.3369 N 0 0 0 0 0 0 -3.1590 0.7093 -0.0833 O 0 0 0 0 0 0 -2.1683 -0.1273 0.5142 C 0 0 0 0 0 0 -0.7748 0.4613 0.2758 C 0 0 0 0 0 0 0.2186 -0.0908 0.7472 O 0 0 0 0 0 0 -0.6961 1.5802 -0.4566 N 0 0 0 0 0 0 0.5355 2.1729 -0.7341 N 0 0 0 0 0 0 -9.4955 -1.9126 1.3406 H 0 0 0 0 0 0 -9.9913 -1.9611 -0.3602 H 0 0 0 0 0 0 -8.4277 -2.5698 0.0951 H 0 0 0 0 0 0 -6.6132 -2.0447 1.3027 H 0 0 0 0 0 0 -4.2309 -1.5096 1.1808 H 0 0 0 0 0 0 -5.1270 2.0844 -1.0893 H 0 0 0 0 0 0 -10.8790 -0.4154 1.0920 H 0 0 0 0 0 0 -12.3209 0.3667 0.4920 H 0 0 0 0 0 0 -2.1972 -1.1287 0.0823 H 0 0 0 0 0 0 -2.3293 -0.2076 1.5902 H 0 0 0 0 0 0 -1.5442 1.9877 -0.8285 H 0 0 0 0 0 0 0.7379 2.8689 -0.0187 H 0 0 0 0 0 0 1.2509 1.4489 -0.6544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03859591 > 31.7902 > 8.99248e-05 > 1 > ZINC03859591-764 $$$$ ZINC03859592 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5722 -2.1966 -5.6877 C 0 0 0 0 0 0 2.3576 -2.5508 -4.2856 N 0 0 0 0 0 0 1.8039 -1.6640 -3.4254 C 0 0 0 0 0 0 1.3687 -0.3529 -3.7076 C 0 0 0 0 0 0 0.8126 0.4255 -2.6673 C 0 0 0 0 0 0 0.6878 -0.0945 -1.3477 C 0 0 0 0 0 0 1.1284 -1.4094 -1.0814 C 0 0 0 0 0 0 1.6771 -2.1633 -2.1308 C 0 0 0 0 0 0 2.2723 -3.7865 -2.0120 S 0 0 0 0 0 0 2.7208 -3.8085 -3.7844 C 0 0 0 0 0 0 3.2579 -4.7523 -4.4879 N 0 0 0 0 0 0 3.5132 -5.8508 -3.7434 N 0 0 0 0 0 0 0.1567 0.6064 -0.2875 O 0 0 0 0 0 0 -0.2990 1.9394 -0.5199 C 0 0 0 0 0 0 -0.8479 2.5376 0.7786 C 0 0 0 0 0 0 -1.3327 3.6684 0.7824 O 0 0 0 0 0 0 -0.7724 1.7840 1.8835 N 0 0 0 0 0 0 -1.2347 2.2583 3.1108 N 0 0 0 0 0 0 3.2297 -1.3304 -5.7614 H 0 0 0 0 0 0 3.0294 -3.0014 -6.2646 H 0 0 0 0 0 0 1.6231 -1.9528 -6.1650 H 0 0 0 0 0 0 1.4544 0.0613 -4.7011 H 0 0 0 0 0 0 0.4883 1.4256 -2.9126 H 0 0 0 0 0 0 1.0470 -1.8307 -0.0906 H 0 0 0 0 0 0 3.0737 -5.8882 -2.8279 H 0 0 0 0 0 0 3.6978 -6.7086 -4.2536 H 0 0 0 0 0 0 0.5183 2.5711 -0.8711 H 0 0 0 0 0 0 -1.0934 1.9506 -1.2676 H 0 0 0 0 0 0 -0.3549 0.8642 1.8261 H 0 0 0 0 0 0 -1.2139 3.2784 3.0747 H 0 0 0 0 0 0 -2.2095 1.9867 3.2257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03859592 > 23.1944 > 7.47965e-05 > 1 > ZINC03859592-765 $$$$ ZINC03859909 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.4485 1.6268 -1.3589 C 0 0 0 0 0 0 -1.3853 2.0329 -0.3818 C 0 0 0 0 0 0 -0.9995 2.9225 0.6418 C 0 0 0 0 0 0 0.3282 3.3805 0.6520 C 0 0 0 0 0 0 1.2729 2.9986 -0.3011 C 0 0 0 0 0 0 0.8815 2.1031 -1.3253 C 0 0 0 0 0 0 2.5048 3.5428 -0.0923 N 0 0 0 0 0 0 2.5882 4.5130 0.9415 C 0 0 0 0 0 0 3.5424 5.3215 1.2924 N 0 0 0 0 0 0 4.5649 5.4521 0.4225 N 0 0 0 0 0 0 0.9981 4.4710 1.8068 S 0 0 0 0 0 0 3.6656 2.8327 -0.6667 C 0 0 0 0 0 0 4.0362 1.5253 0.0749 C 0 0 0 0 0 0 4.8774 1.6418 1.3541 C 0 0 0 0 0 0 5.1945 0.6075 1.9406 O 0 0 0 0 0 0 5.2630 2.8473 1.7970 N 0 0 0 0 0 0 6.0516 2.9479 2.9410 N 0 0 0 0 0 0 -0.7526 0.9433 -2.1391 H 0 0 0 0 0 0 -2.3994 1.6608 -0.4176 H 0 0 0 0 0 0 -1.7014 3.2437 1.3975 H 0 0 0 0 0 0 1.5686 1.7697 -2.0870 H 0 0 0 0 0 0 4.2971 5.3779 -0.5553 H 0 0 0 0 0 0 5.2132 6.2013 0.6559 H 0 0 0 0 0 0 3.4488 2.5936 -1.7058 H 0 0 0 0 0 0 4.5581 3.4407 -0.7606 H 0 0 0 0 0 0 3.1425 0.9444 0.3039 H 0 0 0 0 0 0 4.6215 0.9055 -0.6045 H 0 0 0 0 0 0 4.9443 3.7144 1.3553 H 0 0 0 0 0 0 5.4901 3.3377 3.6956 H 0 0 0 0 0 0 6.3168 1.9991 3.2094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03859909 > 23.326 > 0.000142182 > 1 > ZINC03859909-766 $$$$ ZINC03859978 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.2877 -1.5025 -1.7784 C 0 0 0 0 0 0 -6.6151 -0.1790 -1.4935 C 0 0 0 0 0 0 -7.1520 1.0476 -1.4449 C 0 0 0 0 0 0 -6.0846 1.9438 -1.1399 C 0 0 0 0 0 0 -6.0747 3.2298 -0.9791 N 0 0 0 0 0 0 -4.8536 3.8612 -0.6759 C 0 0 0 0 0 0 -4.8385 5.0817 -0.5170 O 0 0 0 0 0 0 -3.6103 3.0336 -0.5606 C 0 0 0 0 0 0 -2.4487 3.6902 -0.2878 C 0 0 0 0 0 0 -1.0721 3.1761 -0.2134 C 0 0 0 0 0 0 -0.4354 2.6298 -1.3515 C 0 0 0 0 0 0 0.8931 2.1647 -1.2751 C 0 0 0 0 0 0 1.5965 2.2631 -0.0595 C 0 0 0 0 0 0 0.9739 2.8268 1.0651 C 0 0 0 0 0 0 -0.3524 3.2891 0.9945 C 0 0 0 0 0 0 1.6992 2.9056 2.2105 O 0 0 0 0 0 0 2.8849 1.8259 0.0631 O 0 0 0 0 0 0 -3.6764 1.5768 -0.7330 C 0 0 0 0 0 0 -2.7169 0.7199 -0.6270 N 0 0 0 0 0 0 -4.9610 1.1620 -1.0298 N 0 0 0 0 0 0 -5.2716 -0.2135 -1.2528 O 0 0 0 0 0 0 -7.2420 -1.7275 -2.8441 H 0 0 0 0 0 0 -6.7889 -2.3063 -1.2359 H 0 0 0 0 0 0 -8.3338 -1.4795 -1.4723 H 0 0 0 0 0 0 -8.1933 1.2812 -1.6079 H 0 0 0 0 0 0 -2.4826 4.7642 -0.1656 H 0 0 0 0 0 0 -0.9690 2.5606 -2.2896 H 0 0 0 0 0 0 1.3587 1.7409 -2.1525 H 0 0 0 0 0 0 -0.8128 3.7230 1.8706 H 0 0 0 0 0 0 2.5475 2.5311 2.0010 H 0 0 0 0 0 0 3.2268 1.4444 -0.7314 H 0 0 0 0 0 0 -1.8552 1.1972 -0.3895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 M END > ZINC03859978 > 30.6487 > 0.00013045 > 1 > ZINC03859978-767 $$$$ ZINC03859984 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.8441 4.6650 0.8203 C 0 0 0 0 0 0 -3.3498 3.7705 -0.3215 C 0 0 0 0 0 0 -3.2185 2.3587 -0.0269 N 0 0 0 0 0 0 -2.0772 1.6104 -0.3181 C 0 0 0 0 0 0 -2.0208 0.2878 -0.0215 C 0 0 0 0 0 0 -3.1404 -0.4261 0.5977 C 0 0 0 0 0 0 -3.1952 -1.6289 0.8638 O 0 0 0 0 0 0 -4.2322 0.3825 0.8800 N 0 0 0 0 0 0 -5.0278 -0.0457 1.3239 H 0 0 0 0 0 0 -4.3248 1.7406 0.6121 C 0 0 0 0 0 0 -5.3492 2.3395 0.9333 O 0 0 0 0 0 0 -0.6353 -0.7688 -0.3385 S 0 0 0 0 0 0 -1.2207 -1.6122 -1.7540 C 0 0 0 0 0 0 -2.0823 -2.6335 -1.6474 N 0 0 0 0 0 0 -2.4746 -2.9281 -0.7628 H 0 0 0 0 0 0 -2.3530 -3.0745 -2.9279 C 0 0 0 0 0 0 -3.1670 -4.0856 -3.4676 C 0 0 0 0 0 0 -3.2017 -4.2561 -4.8662 C 0 0 0 0 0 0 -2.4300 -3.4207 -5.7025 C 0 0 0 0 0 0 -1.6181 -2.4070 -5.1487 C 0 0 0 0 0 0 -1.5665 -2.2166 -3.7525 C 0 0 0 0 0 0 -0.8599 -1.2974 -2.9953 N 0 0 0 0 0 0 -0.9898 2.2363 -0.9090 N 0 0 0 0 0 0 -3.4212 4.5038 1.7316 H 0 0 0 0 0 0 -1.7966 4.4647 1.0474 H 0 0 0 0 0 0 -2.9331 5.7188 0.5560 H 0 0 0 0 0 0 -2.8015 3.9496 -1.2454 H 0 0 0 0 0 0 -4.3943 3.9740 -0.5656 H 0 0 0 0 0 0 -3.7559 -4.7230 -2.8252 H 0 0 0 0 0 0 -3.8208 -5.0292 -5.3021 H 0 0 0 0 0 0 -2.4616 -3.5576 -6.7750 H 0 0 0 0 0 0 -1.0287 -1.7660 -5.7857 H 0 0 0 0 0 0 -0.2137 1.6916 -1.2628 H 0 0 0 0 0 0 -1.0299 3.1959 -1.2165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03859984 > -40.9844 > 9.02798e-05 > 1 > ZINC03859984-768 $$$$ ZINC03859984 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.1301 4.6828 1.0168 C 0 0 0 0 0 0 -2.1871 3.9767 -0.3464 C 0 0 0 0 0 0 -2.8434 2.6863 -0.2835 N 0 0 0 0 0 0 -2.1780 1.4932 -0.0069 C 0 0 0 0 0 0 -2.8490 0.3144 0.0186 C 0 0 0 0 0 0 -4.2917 0.2290 -0.2298 C 0 0 0 0 0 0 -4.9658 -0.8026 -0.2736 O 0 0 0 0 0 0 -4.8944 1.4553 -0.4648 N 0 0 0 0 0 0 -5.8922 1.4804 -0.6113 H 0 0 0 0 0 0 -4.2473 2.6825 -0.4939 C 0 0 0 0 0 0 -4.9086 3.6946 -0.7056 O 0 0 0 0 0 0 -2.1075 -1.2689 0.3308 S 0 0 0 0 0 0 -2.2570 -2.0346 -1.2454 C 0 0 0 0 0 0 -1.2511 -2.1949 -2.1453 N 0 0 0 0 0 0 -0.3058 -1.8677 -1.9910 H 0 0 0 0 0 0 -1.7413 -2.8586 -3.2690 C 0 0 0 0 0 0 -1.1219 -3.2527 -4.4518 C 0 0 0 0 0 0 -1.9340 -3.9120 -5.4008 C 0 0 0 0 0 0 -3.3027 -4.1551 -5.1578 C 0 0 0 0 0 0 -3.9206 -3.7511 -3.9542 C 0 0 0 0 0 0 -3.1103 -3.1054 -3.0254 C 0 0 0 0 0 0 -0.8141 1.5235 0.2440 N 0 0 0 0 0 0 -3.1321 4.8896 1.3953 H 0 0 0 0 0 0 -1.6086 4.0817 1.7616 H 0 0 0 0 0 0 -1.6096 5.6377 0.9362 H 0 0 0 0 0 0 -1.1911 3.8043 -0.7529 H 0 0 0 0 0 0 -2.6981 4.5855 -1.0954 H 0 0 0 0 0 0 -0.0749 -3.0741 -4.6588 H 0 0 0 0 0 0 -1.5006 -4.2393 -6.3390 H 0 0 0 0 0 0 -3.8898 -4.6635 -5.9142 H 0 0 0 0 0 0 -4.9718 -3.9453 -3.7836 H 0 0 0 0 0 0 -0.4369 0.8280 0.8732 H 0 0 0 0 0 0 -0.4071 2.4364 0.4041 H 0 0 0 0 0 0 -3.3846 -2.5836 -1.7652 N 0 3 0 0 0 0 -4.2817 -2.5280 -1.2872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 34 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03859984 > -14.6302 > 0.000121519 > 1 > ZINC03859984-769 $$$$ ZINC03862654 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.7652 -2.6108 0.2246 C 0 0 0 0 0 0 1.5785 -1.8990 0.5443 O 0 0 0 0 0 0 1.4033 -0.6473 -0.0030 C 0 0 0 0 0 0 2.3387 -0.0100 -0.8557 C 0 0 0 0 0 0 2.0745 1.2753 -1.3690 C 0 0 0 0 0 0 0.8793 1.9449 -1.0432 C 0 0 0 0 0 0 -0.0519 1.3114 -0.1965 C 0 0 0 0 0 0 0.2090 0.0270 0.3194 C 0 0 0 0 0 0 -1.2739 2.0371 0.1186 C 0 0 0 0 0 0 -1.5052 3.2725 -0.3700 C 0 0 0 0 0 0 -0.4860 3.9201 -1.2503 C 0 0 0 0 0 0 -0.4183 5.0943 -1.7972 N 0 0 0 0 0 0 -1.3855 6.0456 -1.7076 N 0 0 0 0 0 0 -1.2367 7.3423 -2.0610 C 0 0 0 0 0 0 -2.4111 8.4876 -1.9050 S 0 0 0 0 0 0 -0.0186 7.6204 -2.5526 N 0 0 0 0 0 0 0.6617 3.2034 -1.5668 O 0 0 0 0 0 0 -2.7360 3.9958 -0.0545 C 0 0 0 0 0 0 -3.4536 4.6061 -0.8360 O 0 0 0 0 0 0 -3.0919 3.9033 1.2230 N 0 0 0 0 0 0 3.6539 -2.0779 0.5653 H 0 0 0 0 0 0 2.7499 -3.5788 0.7255 H 0 0 0 0 0 0 2.8426 -2.7961 -0.8476 H 0 0 0 0 0 0 3.2673 -0.4852 -1.1321 H 0 0 0 0 0 0 2.7944 1.7514 -2.0184 H 0 0 0 0 0 0 -0.5085 -0.4542 0.9676 H 0 0 0 0 0 0 -2.0018 1.5347 0.7398 H 0 0 0 0 0 0 -2.2957 5.7276 -1.3603 H 0 0 0 0 0 0 0.6452 6.8664 -2.6328 H 0 0 0 0 0 0 0.1796 8.5627 -2.8496 H 0 0 0 0 0 0 -2.5141 3.4126 1.8851 H 0 0 0 0 0 0 -3.9432 4.3643 1.5070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03862654 > -28.7789 > 0.000114891 > 1 > ZINC03862654-770 $$$$ ZINC03862655 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -9.9010 -2.0272 3.0941 C 0 0 0 0 0 0 -8.8532 -2.7481 2.4618 O 0 0 0 0 0 0 -7.7017 -2.0677 2.1331 C 0 0 0 0 0 0 -7.4930 -0.6870 2.3747 C 0 0 0 0 0 0 -6.2805 -0.0735 2.0029 C 0 0 0 0 0 0 -5.2589 -0.8217 1.3866 C 0 0 0 0 0 0 -5.4647 -2.1975 1.1461 C 0 0 0 0 0 0 -6.6767 -2.8121 1.5165 C 0 0 0 0 0 0 -4.3868 -2.9432 0.5039 C 0 0 0 0 0 0 -3.2348 -2.3366 0.1476 C 0 0 0 0 0 0 -3.0643 -0.8920 0.4157 C 0 0 0 0 0 0 -2.0157 -0.2094 0.1004 N 0 0 0 0 0 0 -1.9807 1.1192 0.3910 N 0 0 0 0 0 0 -0.9230 1.9287 0.1638 C 0 0 0 0 0 0 -0.9181 3.5432 0.4940 S 0 0 0 0 0 0 0.1327 1.2814 -0.3557 N 0 0 0 0 0 0 -4.0874 -0.1793 1.0378 O 0 0 0 0 0 0 -2.1035 -3.0231 -0.4989 C 0 0 0 0 0 0 -0.9140 -2.7263 -0.4607 O 0 0 0 0 0 0 -2.4613 -4.1125 -1.1740 N 0 0 0 0 0 0 -9.5793 -1.6124 4.0503 H 0 0 0 0 0 0 -10.2729 -1.2234 2.4572 H 0 0 0 0 0 0 -10.7336 -2.7022 3.2918 H 0 0 0 0 0 0 -8.2474 -0.0746 2.8442 H 0 0 0 0 0 0 -6.1341 0.9797 2.1928 H 0 0 0 0 0 0 -6.8309 -3.8649 1.3313 H 0 0 0 0 0 0 -4.5447 -4.0002 0.3514 H 0 0 0 0 0 0 -2.8178 1.5077 0.8078 H 0 0 0 0 0 0 0.0509 0.2841 -0.5088 H 0 0 0 0 0 0 0.9758 1.7954 -0.5546 H 0 0 0 0 0 0 -3.4279 -4.3771 -1.2532 H 0 0 0 0 0 0 -1.7306 -4.6369 -1.6288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03862655 > -36.1464 > 5.30889e-05 > 1 > ZINC03862655-771 $$$$ ZINC03862756 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.0006 0.2856 -5.1909 C 0 0 0 0 0 0 -6.4268 0.4365 -3.8000 C 0 0 0 0 0 0 -7.2104 0.9818 -2.8772 N 0 0 0 0 0 0 -6.7135 1.1231 -1.6426 C 0 0 0 0 0 0 -5.4003 0.7305 -1.3363 C 0 0 0 0 0 0 -4.6813 0.1487 -2.3833 C 0 0 0 0 0 0 -5.1728 0.0287 -3.6069 N 0 0 0 0 0 0 -3.4238 -0.2510 -2.2268 N 0 0 0 0 0 0 -4.7801 0.9877 0.0298 C 0 0 0 0 0 0 -3.5141 1.7537 -0.0707 N 0 3 0 0 0 0 -3.5314 2.9830 -0.6513 C 0 0 0 0 0 0 -2.3562 3.7616 -0.7338 C 0 0 0 0 0 0 -1.1571 3.2462 -0.1996 C 0 0 0 0 0 0 -1.1622 1.9613 0.3915 C 0 0 0 0 0 0 -2.3745 1.2412 0.4478 C 0 0 0 0 0 0 0.0576 1.3629 1.0180 C 0 0 0 0 0 0 -0.0516 0.5239 1.9003 O 0 0 0 0 0 0 1.2347 1.7221 0.5260 N 0 0 0 0 0 0 -8.0654 0.0554 -5.1456 H 0 0 0 0 0 0 -6.8730 1.2109 -5.7519 H 0 0 0 0 0 0 -6.5036 -0.5183 -5.7342 H 0 0 0 0 0 0 -7.3522 1.5892 -0.9068 H 0 0 0 0 0 0 -3.4048 -1.2034 -1.8834 H 0 0 0 0 0 0 -3.0357 -0.3314 -3.1609 H 0 0 0 0 0 0 -4.5846 0.0370 0.5270 H 0 0 0 0 0 0 -5.4506 1.5655 0.6671 H 0 0 0 0 0 0 -4.4852 3.3160 -1.0347 H 0 0 0 0 0 0 -2.3738 4.7437 -1.1923 H 0 0 0 0 0 0 -0.2535 3.8421 -0.2335 H 0 0 0 0 0 0 -2.4443 0.2629 0.9013 H 0 0 0 0 0 0 2.0567 1.3015 0.9352 H 0 0 0 0 0 0 1.3172 2.3749 -0.2351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 10 1 M END > ZINC03862756 > -163.904 > 0.00010846 > 1 > ZINC03862756-772 $$$$ ZINC03863143 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.6015 3.1761 -0.0737 C 0 0 0 0 0 0 1.3198 1.7513 -0.0679 N 0 0 0 0 0 0 2.1962 0.6888 -0.0307 C 0 0 0 0 0 0 1.3939 -0.4726 -0.0424 C 0 0 0 0 0 0 2.0888 -1.7075 -0.0081 C 0 0 0 0 0 0 3.5187 -1.6987 0.0362 C 0 0 0 0 0 0 4.2368 -0.4620 0.0443 C 0 0 0 0 0 0 5.5869 -0.3848 0.0864 N 0 0 0 0 0 0 4.2504 -2.9614 0.0814 C 0 0 0 0 0 0 4.8460 -3.9482 0.1167 N 0 0 0 0 0 0 1.3012 -2.9533 -0.0149 C 0 0 0 0 0 0 0.6605 -3.3990 1.1625 C 0 0 0 0 0 0 -0.1028 -4.5822 1.1598 C 0 0 0 0 0 0 -0.2345 -5.3317 -0.0235 C 0 0 0 0 0 0 0.3949 -4.8950 -1.2035 C 0 0 0 0 0 0 1.1569 -3.7108 -1.1988 C 0 0 0 0 0 0 0.0524 0.0348 -0.0903 C 0 0 0 0 0 0 0.0234 1.3437 -0.1032 N 0 0 0 0 0 0 -1.1200 -0.7173 -0.1203 N 0 0 0 0 0 0 2.1441 3.4547 0.8303 H 0 0 0 0 0 0 2.1952 3.4373 -0.9504 H 0 0 0 0 0 0 0.6734 3.7513 -0.1059 H 0 0 0 0 0 0 6.1625 -1.2208 0.1171 H 0 0 0 0 0 0 6.1105 0.4803 0.0960 H 0 0 0 0 0 0 0.7432 -2.8325 2.0796 H 0 0 0 0 0 0 -0.5907 -4.9175 2.0651 H 0 0 0 0 0 0 -0.8203 -6.2411 -0.0265 H 0 0 0 0 0 0 0.2893 -5.4710 -2.1128 H 0 0 0 0 0 0 1.6260 -3.3891 -2.1178 H 0 0 0 0 0 0 -2.0113 -0.2413 -0.1712 H 0 0 0 0 0 0 -1.1451 -1.7271 -0.1415 H 0 0 0 0 0 0 3.5444 0.6993 0.0097 N 0 3 0 0 0 0 3.9846 1.6198 0.0132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 3 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03863143 > 12.5549 > 0.000108844 > 1 > ZINC03863143-773 $$$$ ZINC03867607 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.6800 2.0064 -0.0512 C 0 0 0 0 0 0 -0.8124 1.5610 1.2860 O 0 0 0 0 0 0 -1.8344 0.6854 1.5974 C 0 0 0 0 0 0 -2.6226 0.0393 0.6156 C 0 0 0 0 0 0 -3.6504 -0.8504 0.9820 C 0 0 0 0 0 0 -3.8877 -1.1090 2.3466 C 0 0 0 0 0 0 -3.1189 -0.4800 3.3445 C 0 0 0 0 0 0 -2.0843 0.4151 2.9640 C 0 0 0 0 0 0 -3.4190 -0.8067 4.7491 N 0 3 0 0 0 0 -4.0555 0.0069 5.4155 O 0 0 0 0 0 0 -3.1697 -1.9525 5.1239 O 0 5 0 0 0 0 -4.4080 -1.5315 -0.0820 C 0 0 0 0 0 0 -5.6870 -1.6896 -0.1415 N 0 0 0 0 0 0 -6.4938 -1.0862 0.7808 N 0 0 0 0 0 0 -7.8390 -1.2283 0.8371 C 0 0 0 0 0 0 -8.8172 -0.4709 1.9261 S 0 0 0 0 0 0 -8.3151 -2.0655 -0.0977 N 0 0 0 0 0 0 -0.3832 1.1916 -0.7120 H 0 0 0 0 0 0 0.0977 2.7682 -0.0960 H 0 0 0 0 0 0 -1.6049 2.4556 -0.4151 H 0 0 0 0 0 0 -2.4431 0.2140 -0.4325 H 0 0 0 0 0 0 -4.6480 -1.8118 2.6533 H 0 0 0 0 0 0 -3.8177 -1.9352 -0.9051 H 0 0 0 0 0 0 -6.0389 -0.4737 1.4505 H 0 0 0 0 0 0 -7.6437 -2.4872 -0.7215 H 0 0 0 0 0 0 -9.3046 -2.2441 -0.1365 H 0 0 0 0 0 0 -1.2983 1.0161 3.9079 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M CHG 3 9 1 11 -1 27 -1 M END > ZINC03867607 > 8.44832 > 0.000128818 > 1 > ZINC03867607-774 $$$$ ZINC03868585 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.1260 3.4746 -2.4290 C 0 0 0 0 0 0 3.9517 2.8247 -2.5302 C 0 0 0 0 0 0 3.1498 2.4747 -1.3414 C 0 0 0 0 0 0 2.8818 3.4611 -0.3677 C 0 0 0 0 0 0 2.1117 3.1582 0.7708 C 0 0 0 0 0 0 1.6012 1.8587 0.9514 C 0 0 0 0 0 0 1.8695 0.8637 -0.0065 C 0 0 0 0 0 0 2.6440 1.1648 -1.1427 C 0 0 0 0 0 0 2.9111 0.1716 -2.0398 O 0 0 0 0 0 0 1.8636 4.1319 1.6916 O 0 0 0 0 0 0 3.3685 2.4740 -3.7516 N 0 0 0 0 0 0 3.9878 2.7207 -4.9411 N 0 0 0 0 0 0 3.3630 2.2754 -5.9864 C 0 0 0 0 0 0 2.2119 1.4935 -5.9468 N 0 0 0 0 0 0 1.6581 1.1090 -7.0972 C 0 0 0 0 0 0 0.6513 0.4113 -7.1607 O 0 0 0 0 0 0 2.3833 1.5971 -8.3389 C 0 0 0 0 0 0 3.8044 2.5088 -7.7249 S 0 0 0 0 0 0 5.7015 3.7505 -3.3005 H 0 0 0 0 0 0 5.5346 3.7425 -1.4658 H 0 0 0 0 0 0 3.2603 4.4641 -0.5003 H 0 0 0 0 0 0 1.0086 1.6103 1.8192 H 0 0 0 0 0 0 1.4880 -0.1371 0.1341 H 0 0 0 0 0 0 3.5771 0.4572 -2.6545 H 0 0 0 0 0 0 1.3453 3.8434 2.4269 H 0 0 0 0 0 0 2.3910 2.2010 -3.7747 H 0 0 0 0 0 0 1.8235 1.1558 -5.0849 H 0 0 0 0 0 0 1.7343 2.2448 -8.9279 H 0 0 0 0 0 0 2.7000 0.7547 -8.9533 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03868585 > -23.5651 > 7.98548e-05 > 1 > ZINC03868585-775 $$$$ ZINC03868586 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 6.2393 3.0200 -0.1981 C 0 0 0 0 0 0 5.9601 1.7051 -0.1326 C 0 0 0 0 0 0 7.0261 0.6846 -0.1185 C 0 0 0 0 0 0 8.1008 0.8149 0.7875 C 0 0 0 0 0 0 9.1304 -0.1438 0.8256 C 0 0 0 0 0 0 9.0992 -1.2469 -0.0486 C 0 0 0 0 0 0 8.0385 -1.3834 -0.9628 C 0 0 0 0 0 0 7.0102 -0.4229 -1.0037 C 0 0 0 0 0 0 6.0089 -0.5696 -1.9190 O 0 0 0 0 0 0 10.1532 0.0043 1.7144 O 0 0 0 0 0 0 4.6610 1.2002 -0.0230 N 0 0 0 0 0 0 3.5685 1.9990 -0.0853 N 0 0 0 0 0 0 2.4886 1.3255 0.1209 C 0 0 0 0 0 0 1.2748 1.9743 0.0974 N 0 0 0 0 0 0 0.1642 1.2668 0.3110 C 0 0 0 0 0 0 -0.9616 1.7544 0.3101 O 0 0 0 0 0 0 0.4019 -0.2146 0.5596 C 0 0 0 0 0 0 2.1841 -0.4338 0.4614 S 0 0 0 0 0 0 7.2586 3.3710 -0.2660 H 0 0 0 0 0 0 5.4612 3.7689 -0.1863 H 0 0 0 0 0 0 8.1310 1.6534 1.4678 H 0 0 0 0 0 0 9.8814 -1.9910 -0.0323 H 0 0 0 0 0 0 8.0158 -2.2234 -1.6416 H 0 0 0 0 0 0 5.4407 0.1920 -1.9098 H 0 0 0 0 0 0 10.8035 -0.6793 1.6689 H 0 0 0 0 0 0 4.5041 0.2163 0.1952 H 0 0 0 0 0 0 1.2268 2.9648 -0.0757 H 0 0 0 0 0 0 0.0311 -0.4990 1.5441 H 0 0 0 0 0 0 -0.1035 -0.8131 -0.1981 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03868586 > -28.4308 > 4.7642e-05 > 1 > ZINC03868586-776 $$$$ ZINC03868587 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0313 1.7505 -0.9658 C 0 0 0 0 0 0 -2.7701 2.5407 -1.8696 C 0 0 0 0 0 0 -2.1774 3.6661 -2.4715 C 0 0 0 0 0 0 -0.8424 3.9969 -2.1763 C 0 0 0 0 0 0 -0.1015 3.2045 -1.2777 C 0 0 0 0 0 0 -0.6959 2.0834 -0.6500 C 0 0 0 0 0 0 0.0454 1.2285 0.3010 C 0 0 0 0 0 0 0.8229 1.6292 1.2494 N 0 0 0 0 0 0 0.9300 2.9536 1.5201 N 0 0 0 0 0 0 1.8244 3.4904 2.3603 C 0 0 0 0 0 0 2.6292 2.8406 3.0250 O 0 0 0 0 0 0 1.8369 5.0112 2.4251 C 0 0 0 0 0 0 2.9215 5.5081 1.5877 N 0 0 0 0 0 0 4.3033 5.5553 2.0513 C 0 0 1 0 0 0 4.6996 4.5600 2.2629 H 0 0 0 0 0 0 5.0202 6.2314 0.8830 C 0 0 2 0 0 0 5.8104 5.6077 0.4611 H 0 0 0 0 0 0 5.5521 7.4360 1.4979 N 0 0 0 0 0 0 5.3137 7.5125 2.8053 C 0 0 0 0 0 0 5.7164 8.3882 3.5560 O 0 0 0 0 0 0 4.5523 6.4772 3.1478 N 0 0 0 0 0 0 3.9409 6.4553 -0.0644 N 0 0 0 0 0 0 2.7668 5.9849 0.3491 C 0 0 0 0 0 0 1.7256 5.9817 -0.3010 O 0 0 0 0 0 0 -2.8893 4.4245 -3.3363 F 0 0 0 0 0 0 -2.5015 0.8914 -0.5085 H 0 0 0 0 0 0 -3.7938 2.2882 -2.1036 H 0 0 0 0 0 0 -0.3853 4.8583 -2.6418 H 0 0 0 0 0 0 0.9297 3.4651 -1.0847 H 0 0 0 0 0 0 -0.0903 0.1517 0.1923 H 0 0 0 0 0 0 0.3302 3.5617 0.9796 H 0 0 0 0 0 0 0.8739 5.4248 2.1200 H 0 0 0 0 0 0 1.9953 5.3205 3.4581 H 0 0 0 0 0 0 6.1418 8.1047 1.0277 H 0 0 0 0 0 0 4.2819 6.3023 4.1033 H 0 0 0 0 0 0 4.0679 6.8478 -0.9832 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 M END > ZINC03868587 > 14_S_13_21_16_15 > 16_R_22_18_14_17 > 0.663679 > 0.000147673 > 1 > 14_S_13_21_16_15 > 16_R_22_18_14_17 > 14_S_13_21_16_15 > 16_R_22_18_14_17 > ZINC03868587-777 $$$$ ZINC03868588 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.5676 5.9431 1.4971 C 0 0 0 0 0 0 -5.5123 7.1528 0.7797 C 0 0 0 0 0 0 -4.5614 8.1313 1.1279 C 0 0 0 0 0 0 -3.6553 7.8999 2.1810 C 0 0 0 0 0 0 -3.6825 6.6756 2.8872 C 0 0 0 0 0 0 -4.6628 5.7096 2.5506 C 0 0 0 0 0 0 -2.7084 6.4532 3.9779 C 0 0 0 0 0 0 -2.0564 5.3644 4.2162 N 0 0 0 0 0 0 -2.1582 4.3241 3.3544 N 0 0 0 0 0 0 -1.5432 3.1399 3.4839 C 0 0 0 0 0 0 -0.7838 2.8699 4.4101 O 0 0 0 0 0 0 -1.7995 2.0912 2.3975 C 0 0 0 0 0 0 -2.5022 2.6130 1.2194 N 0 0 0 0 0 0 -1.7819 3.2598 0.1252 C 0 0 1 0 0 0 -0.9331 2.6642 -0.2164 H 0 0 0 0 0 0 -2.8586 3.4042 -0.9504 C 0 0 2 0 0 0 -2.6009 2.8849 -1.8754 H 0 0 0 0 0 0 -2.9271 4.8428 -1.1369 N 0 0 0 0 0 0 -2.0384 5.5139 -0.4101 C 0 0 0 0 0 0 -1.8587 6.7204 -0.4358 O 0 0 0 0 0 0 -1.4027 4.6434 0.3697 N 0 0 0 0 0 0 -4.0213 2.8231 -0.3072 N 0 0 0 0 0 0 -3.7689 2.3189 0.8973 C 0 0 0 0 0 0 -4.5796 1.7238 1.5939 O 0 0 0 0 0 0 -2.7593 8.8633 2.5065 F 0 0 0 0 0 0 -6.3097 5.1974 1.2479 H 0 0 0 0 0 0 -6.2048 7.3387 -0.0287 H 0 0 0 0 0 0 -4.5164 9.0645 0.5862 H 0 0 0 0 0 0 -4.7388 4.7872 3.1099 H 0 0 0 0 0 0 -2.5137 7.3040 4.6322 H 0 0 0 0 0 0 -2.7359 4.4842 2.5428 H 0 0 0 0 0 0 -2.3550 1.2678 2.8500 H 0 0 0 0 0 0 -0.8399 1.6759 2.0895 H 0 0 0 0 0 0 -3.5009 5.3026 -1.8270 H 0 0 0 0 0 0 -0.6500 4.9279 0.9812 H 0 0 0 0 0 0 -4.9119 2.6926 -0.7603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 M END > ZINC03868588 > 14_S_13_21_16_15 > 16_R_22_18_14_17 > 3.46743 > 0.000126425 > 1 > 14_S_13_21_16_15 > 16_R_22_18_14_17 > 14_S_13_21_16_15 > 16_R_22_18_14_17 > ZINC03868588-778 $$$$ ZINC03869062 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.2628 4.8343 -3.7564 C 0 0 0 0 0 0 3.3758 3.6466 -4.1396 C 0 0 0 0 0 0 2.0584 3.8760 -3.6682 O 0 0 0 0 0 0 1.1061 2.9513 -3.8942 C 0 0 0 0 0 0 1.3082 1.8975 -4.4983 O 0 0 0 0 0 0 -0.2248 3.3347 -3.3361 C 0 0 0 0 0 0 -0.4268 4.5531 -2.6448 C 0 0 0 0 0 0 -1.6967 4.8829 -2.1308 C 0 0 0 0 0 0 -2.7881 4.0021 -2.3001 C 0 0 0 0 0 0 -2.5895 2.7859 -2.9835 C 0 0 0 0 0 0 -1.3202 2.4571 -3.4982 C 0 0 0 0 0 0 -4.0137 4.2836 -1.8114 N 0 0 0 0 0 0 -4.4442 5.5239 -1.5692 N 0 0 0 0 0 0 -5.5377 5.7671 -0.9177 C 0 0 0 0 0 0 -6.4077 4.9159 -0.1145 C 0 0 0 0 0 0 -7.4323 5.5227 0.3655 N 0 0 0 0 0 0 -7.3088 6.8378 -0.0494 N 0 0 0 0 0 0 -6.1963 7.0336 -0.7942 C 0 0 0 0 0 0 -6.0766 3.5939 0.1044 N 0 0 0 0 0 0 4.2982 4.9652 -2.6747 H 0 0 0 0 0 0 5.2838 4.6833 -4.1075 H 0 0 0 0 0 0 3.8921 5.7600 -4.1970 H 0 0 0 0 0 0 3.7704 2.7268 -3.7051 H 0 0 0 0 0 0 3.3650 3.5192 -5.2233 H 0 0 0 0 0 0 0.3900 5.2454 -2.4990 H 0 0 0 0 0 0 -1.8179 5.8151 -1.6004 H 0 0 0 0 0 0 -3.4025 2.0898 -3.1290 H 0 0 0 0 0 0 -1.1878 1.5204 -4.0227 H 0 0 0 0 0 0 -4.6888 3.5450 -1.9777 H 0 0 0 0 0 0 -8.0050 7.5217 0.2166 H 0 0 0 0 0 0 -6.1942 9.0613 -1.2876 H 0 0 0 0 0 0 -5.1324 3.2590 -0.0516 H 0 0 0 0 0 0 -6.6109 2.9804 0.7057 H 0 0 0 0 0 0 -5.7370 8.1650 -1.3617 N 0 3 0 0 0 0 -4.8802 8.0823 -1.9001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 34 2 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03869062 > 90.3044 > 8.86483e-05 > 1 > ZINC03869062-779 $$$$ ZINC03881701 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.0339 1.0511 0.2471 C 0 0 0 0 0 0 1.2409 1.7777 0.2698 C 0 0 0 0 0 0 1.2179 3.1670 0.0686 C 0 0 0 0 0 0 0.0020 3.8284 -0.1524 C 0 0 0 0 0 0 -1.2105 3.1139 -0.1860 C 0 0 0 0 0 0 -1.2010 1.7069 0.0194 C 0 0 0 0 0 0 -2.4982 1.0082 -0.0263 C 0 0 0 0 0 0 -2.7945 -0.2817 -0.2673 C 0 0 0 0 0 0 -1.8412 -1.4538 -0.4586 C 0 0 0 0 0 0 -2.5523 -2.7049 -0.9953 C 0 0 0 0 0 0 -4.0916 -2.8274 -0.8083 C 0 0 0 0 0 0 -4.6383 -3.9297 -0.8415 O 0 0 0 0 0 0 -4.8484 -1.5757 -0.6153 C 0 0 0 0 0 0 -4.2248 -0.4040 -0.3885 C 0 0 0 0 0 0 -4.9000 0.9434 -0.2848 C 0 0 0 0 0 0 -3.7313 1.8762 0.1062 C 0 0 2 0 0 0 -3.5618 3.1447 -0.7422 C 0 0 0 0 0 0 -2.3669 3.8467 -0.3861 O 0 0 0 0 0 0 -3.9240 2.2734 1.4480 O 0 0 0 0 0 0 -1.9008 -3.5926 -1.5455 O 0 0 0 0 0 0 0.0042 5.1803 -0.3358 O 0 0 0 0 0 0 2.3528 3.9133 0.0863 O 0 0 0 0 0 0 0.0830 -0.0093 0.4301 H 0 0 0 0 0 0 2.1803 1.2744 0.4479 H 0 0 0 0 0 0 -1.0538 -1.1785 -1.1598 H 0 0 0 0 0 0 -5.9231 -1.6259 -0.7025 H 0 0 0 0 0 0 -5.7038 0.9297 0.4534 H 0 0 0 0 0 0 -5.3259 1.2118 -1.2523 H 0 0 0 0 0 0 -4.4195 3.8083 -0.6250 H 0 0 0 0 0 0 -3.5072 2.8868 -1.8011 H 0 0 0 0 0 0 -3.2746 2.9338 1.6484 H 0 0 0 0 0 0 -1.3762 -1.7060 0.4939 H 0 0 0 0 0 0 -0.8863 5.4745 -0.4727 H 0 0 0 0 0 0 2.0804 4.8113 -0.0668 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03881701 > 16_R_19_17_7_15 > 33.6372 > 0.000117319 > 1 > 16_R_19_17_7_15 > 16_R_19_17_7_15 > ZINC03881701-780 $$$$ ZINC03885413 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.2841 4.1465 4.8565 C 0 0 0 0 0 0 -2.2975 4.6690 3.9789 O 0 0 0 0 0 0 -1.7944 3.8417 2.9997 C 0 0 0 0 0 0 -0.8368 4.3951 2.1281 C 0 0 0 0 0 0 -0.2675 3.6246 1.0967 C 0 0 0 0 0 0 -0.6431 2.2773 0.9264 C 0 0 0 0 0 0 -1.6099 1.7185 1.7890 C 0 0 0 0 0 0 -2.1803 2.4911 2.8188 C 0 0 0 0 0 0 -0.0784 1.5624 -0.0622 N 0 0 0 0 0 0 0.2514 -0.1273 -0.1383 S 0 0 0 0 0 0 -1.0562 -0.7981 -0.1790 O 0 0 0 0 0 0 1.2238 -0.2649 -1.2310 O 0 0 0 0 0 0 1.0638 -0.4629 1.4186 C 0 0 0 0 0 0 2.3975 -0.0466 1.6054 C 0 0 0 0 0 0 3.0377 -0.2954 2.8362 C 0 0 0 0 0 0 2.3325 -0.9526 3.8616 C 0 0 0 0 0 0 0.9944 -1.3507 3.6795 C 0 0 0 0 0 0 0.3563 -1.1179 2.4468 C 0 0 0 0 0 0 0.3507 -1.9388 4.7026 N 0 0 0 0 0 0 2.9281 -1.2609 5.0423 O 0 0 0 0 0 0 -4.1764 3.8338 4.3124 H 0 0 0 0 0 0 -2.8986 3.3055 5.4342 H 0 0 0 0 0 0 -3.5838 4.9210 5.5625 H 0 0 0 0 0 0 -0.5381 5.4255 2.2538 H 0 0 0 0 0 0 0.4645 4.0808 0.4465 H 0 0 0 0 0 0 -1.9389 0.6980 1.6629 H 0 0 0 0 0 0 -2.9177 2.0237 3.4526 H 0 0 0 0 0 0 0.4315 2.0817 -0.7577 H 0 0 0 0 0 0 2.9203 0.4514 0.8019 H 0 0 0 0 0 0 4.0649 0.0018 2.9893 H 0 0 0 0 0 0 -0.6662 -1.4202 2.2757 H 0 0 0 0 0 0 -0.6153 -2.1861 4.5377 H 0 0 0 0 0 0 0.4687 -1.4803 5.5967 H 0 0 0 0 0 0 2.3792 -1.9255 5.4380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03885413 > -42.1728 > 8.34564e-05 > 1 > ZINC03885413-781 $$$$ ZINC03885582 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.9939 2.1195 -0.8173 C 0 0 0 0 0 0 -1.0292 3.5276 -0.7858 C 0 0 0 0 0 0 -0.0922 4.2412 -0.0166 C 0 0 0 0 0 0 0.8879 3.5476 0.7153 C 0 0 0 0 0 0 0.9283 2.1399 0.6847 C 0 0 0 0 0 0 -0.0189 1.4116 -0.0733 C 0 0 0 0 0 0 0.0193 -0.0144 -0.0908 N 0 0 0 0 0 0 -1.1402 -0.8041 0.0042 C 0 0 0 0 0 0 -0.8068 -2.1440 -0.1301 C 0 0 0 0 0 0 -1.7845 -3.1523 -0.0529 C 0 0 0 0 0 0 -3.1325 -2.7340 0.1816 C 0 0 0 0 0 0 -3.4218 -1.3370 0.3343 C 0 0 0 0 0 0 -4.6574 -0.8474 0.5745 N 0 0 0 0 0 0 -4.2126 -3.7142 0.2756 C 0 0 0 0 0 0 -5.0753 -4.4780 0.3522 N 0 0 0 0 0 0 -1.4043 -4.4413 -0.1960 N 0 0 0 0 0 0 0.6841 -2.2878 -0.3291 C 0 0 0 0 0 0 1.0958 -0.8092 -0.2739 C 0 0 0 0 0 0 2.2620 -0.4459 -0.3815 O 0 0 0 0 0 0 -0.1356 5.5917 0.0161 F 0 0 0 0 0 0 -1.7011 1.5993 -1.4458 H 0 0 0 0 0 0 -1.7636 4.0726 -1.3611 H 0 0 0 0 0 0 1.6128 4.1010 1.2952 H 0 0 0 0 0 0 1.6970 1.6281 1.2476 H 0 0 0 0 0 0 -5.4655 -1.4543 0.6673 H 0 0 0 0 0 0 -4.8560 0.1351 0.7046 H 0 0 0 0 0 0 -0.4419 -4.7077 -0.3643 H 0 0 0 0 0 0 -2.0545 -5.2189 -0.1526 H 0 0 0 0 0 0 0.9280 -2.7277 -1.2964 H 0 0 0 0 0 0 1.1522 -2.8565 0.4746 H 0 0 0 0 0 0 -2.4164 -0.4282 0.2420 N 0 3 0 0 0 0 -2.5883 0.5734 0.3656 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 2 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 3 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03885582 > 90.5276 > 0.000190774 > 1 > ZINC03885582-782 $$$$ ZINC03885583 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.1338 6.3809 -0.3192 C 0 0 0 0 0 0 -0.2304 5.5979 0.4477 O 0 0 0 0 0 0 -0.2338 4.2330 0.2717 C 0 0 0 0 0 0 0.7661 3.5033 0.9421 C 0 0 0 0 0 0 0.8435 2.1034 0.8217 C 0 0 0 0 0 0 -0.0953 1.4024 0.0335 C 0 0 0 0 0 0 -1.0973 2.1313 -0.6486 C 0 0 0 0 0 0 -1.1670 3.5335 -0.5316 C 0 0 0 0 0 0 -0.0263 -0.0175 -0.0709 N 0 0 0 0 0 0 -1.1641 -0.8352 0.0299 C 0 0 0 0 0 0 -0.8113 -2.1584 -0.1904 C 0 0 0 0 0 0 -1.7658 -3.1894 -0.1250 C 0 0 0 0 0 0 -3.1096 -2.8121 0.1902 C 0 0 0 0 0 0 -3.4176 -1.4314 0.4303 C 0 0 0 0 0 0 -4.6493 -0.9804 0.7519 N 0 0 0 0 0 0 -4.1662 -3.8180 0.2789 C 0 0 0 0 0 0 -5.0105 -4.6026 0.3522 N 0 0 0 0 0 0 -1.3686 -4.4608 -0.3535 N 0 0 0 0 0 0 0.6722 -2.2586 -0.4598 C 0 0 0 0 0 0 1.0575 -0.7764 -0.3400 C 0 0 0 0 0 0 2.2113 -0.3830 -0.4736 O 0 0 0 0 0 0 -0.9827 6.2322 -1.3894 H 0 0 0 0 0 0 -2.1705 6.1573 -0.0648 H 0 0 0 0 0 0 -0.9638 7.4365 -0.1069 H 0 0 0 0 0 0 1.4899 4.0293 1.5488 H 0 0 0 0 0 0 1.6329 1.5771 1.3405 H 0 0 0 0 0 0 -1.8024 1.6311 -1.2953 H 0 0 0 0 0 0 -1.9381 4.0571 -1.0763 H 0 0 0 0 0 0 -5.4406 -1.6078 0.8517 H 0 0 0 0 0 0 -4.8561 -0.0111 0.9500 H 0 0 0 0 0 0 -0.4092 -4.6975 -0.5752 H 0 0 0 0 0 0 -2.0011 -5.2534 -0.3217 H 0 0 0 0 0 0 0.8826 -2.6396 -1.4594 H 0 0 0 0 0 0 1.1857 -2.8598 0.2908 H 0 0 0 0 0 0 -2.4347 -0.4984 0.3421 N 0 3 0 0 0 0 -2.6165 0.4923 0.5265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 2 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 3 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03885583 > 91.9347 > 8.17722e-05 > 1 > ZINC03885583-783 $$$$ ZINC03885869 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.1886 -0.8431 -0.9668 C 0 0 0 0 0 0 -5.9942 -1.1130 -0.1817 N 0 0 0 0 0 0 -5.6630 -2.3643 0.3290 C 0 0 0 0 0 0 -4.4763 -2.2214 0.9997 C 0 0 0 0 0 0 -4.0673 -0.8986 0.9121 N 0 0 0 0 0 0 -4.9994 -0.2668 0.1925 C 0 0 0 0 0 0 -4.9977 1.2089 -0.1501 C 0 0 0 0 0 0 -6.0518 1.7787 -0.4422 O 0 0 0 0 0 0 -3.7087 1.9641 -0.0995 C 0 0 0 0 0 0 -2.4730 1.3643 -0.4358 C 0 0 0 0 0 0 -1.2715 2.1025 -0.3882 C 0 0 0 0 0 0 -1.3146 3.4692 -0.0300 C 0 0 0 0 0 0 -2.5399 4.0958 0.2949 C 0 0 0 0 0 0 -3.7291 3.3325 0.2544 C 0 0 0 0 0 0 -2.5756 5.5257 0.6681 N 0 3 0 0 0 0 -1.5112 6.1339 0.7224 O 0 0 0 0 0 0 -3.6642 6.0351 0.9124 O 0 5 0 0 0 0 0.0216 1.4408 -0.7671 C 0 0 0 0 0 0 0.0596 0.5695 -1.6346 O 0 0 0 0 0 0 1.0993 1.8180 -0.0660 N 0 0 0 0 0 0 2.3480 1.2551 -0.3263 N 0 0 0 0 0 0 -6.9191 -0.3559 -1.9046 H 0 0 0 0 0 0 -7.7094 -1.7727 -1.1973 H 0 0 0 0 0 0 -7.8632 -0.1959 -0.4051 H 0 0 0 0 0 0 -6.2811 -3.2381 0.1807 H 0 0 0 0 0 0 -3.8921 -2.9584 1.5328 H 0 0 0 0 0 0 -2.4338 0.3248 -0.7359 H 0 0 0 0 0 0 -0.4063 4.0547 -0.0214 H 0 0 0 0 0 0 -4.6720 3.8044 0.4967 H 0 0 0 0 0 0 1.0190 2.5063 0.6676 H 0 0 0 0 0 0 2.4696 0.4333 0.2632 H 0 0 0 0 0 0 2.3421 0.9248 -1.2924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03885869 > 54.3844 > 8.37095e-05 > 1 > ZINC03885869-784 $$$$ ZINC03885869 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -7.2342 -0.9157 0.7736 C 0 0 0 0 0 0 -6.0443 -1.1181 -0.0663 N 0 0 0 0 0 0 -5.7534 -2.2539 -0.7877 C 0 0 0 0 0 0 -4.5581 -2.0337 -1.4317 C 0 0 0 0 0 0 -5.0523 -0.2248 -0.2530 C 0 0 0 0 0 0 -4.9589 1.1620 0.3198 C 0 0 0 0 0 0 -5.9070 1.6941 0.8890 O 0 0 0 0 0 0 -3.6774 1.9000 0.1302 C 0 0 0 0 0 0 -2.4251 1.2734 0.3169 C 0 0 0 0 0 0 -1.2229 1.9790 0.1033 C 0 0 0 0 0 0 -1.2760 3.3397 -0.2745 C 0 0 0 0 0 0 -2.5175 4.0019 -0.4223 C 0 0 0 0 0 0 -3.7111 3.2699 -0.2155 C 0 0 0 0 0 0 -2.5671 5.4295 -0.8036 N 0 3 0 0 0 0 -1.5057 6.0353 -0.8974 O 0 0 0 0 0 0 -3.6665 5.9282 -1.0159 O 0 5 0 0 0 0 0.0806 1.2435 0.2132 C 0 0 0 0 0 0 0.1231 0.0453 -0.0675 O 0 0 0 0 0 0 1.1294 1.9354 0.6760 N 0 0 0 0 0 0 2.3624 1.3110 0.8576 N 0 0 0 0 0 0 -7.8409 -0.1071 0.3624 H 0 0 0 0 0 0 -7.8317 -1.8279 0.7977 H 0 0 0 0 0 0 -6.9307 -0.6668 1.7918 H 0 0 0 0 0 0 -6.4036 -3.1226 -0.7942 H 0 0 0 0 0 0 -3.9841 -2.6721 -2.0948 H 0 0 0 0 0 0 -2.3616 0.2410 0.6366 H 0 0 0 0 0 0 -0.3629 3.8876 -0.4648 H 0 0 0 0 0 0 -4.6642 3.7713 -0.3291 H 0 0 0 0 0 0 1.0387 2.9042 0.9489 H 0 0 0 0 0 0 2.2134 0.3008 0.8512 H 0 0 0 0 0 0 2.9786 1.5345 0.0773 H 0 0 0 0 0 0 -4.1553 -0.7686 -1.0870 N 0 3 0 0 0 0 -3.3065 -0.3071 -1.4028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 32 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 32 33 1 0 0 0 M CHG 3 14 1 16 -1 32 1 M END > ZINC03885869 > 64.5858 > 7.88343e-05 > 1 > ZINC03885869-785 $$$$ ZINC03885877 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.6721 1.6958 -2.0384 C 0 0 0 0 0 0 3.6871 1.0154 -1.1348 C 0 0 0 0 0 0 4.9355 0.6259 -1.6658 C 0 0 0 0 0 0 5.8919 -0.0061 -0.8482 C 0 0 0 0 0 0 5.6090 -0.2511 0.5084 C 0 0 0 0 0 0 4.3671 0.1347 1.0472 C 0 0 0 0 0 0 3.4014 0.7630 0.2309 C 0 0 0 0 0 0 2.1640 1.1406 0.7973 N 0 0 0 0 0 0 1.1729 0.2888 1.0932 C 0 0 0 0 0 0 0.1461 0.9719 1.5872 N 0 0 0 0 0 0 0.5690 2.2939 1.5681 N 0 0 0 0 0 0 1.7755 2.4013 1.0904 N 0 0 0 0 0 0 1.2325 -1.4608 0.8439 S 0 0 0 0 0 0 -0.4365 -1.8912 1.4487 C 0 0 0 0 0 0 -0.7810 -3.3799 1.3857 C 0 0 0 0 0 0 -1.8342 -3.7853 1.8735 O 0 0 0 0 0 0 0.0906 -4.2025 0.7859 N 0 0 0 0 0 0 -0.1718 -5.5674 0.6792 N 0 0 0 0 0 0 2.4970 2.7204 -1.7080 H 0 0 0 0 0 0 3.0166 1.7313 -3.0722 H 0 0 0 0 0 0 1.7212 1.1625 -2.0212 H 0 0 0 0 0 0 5.1688 0.8112 -2.7048 H 0 0 0 0 0 0 6.8462 -0.2998 -1.2625 H 0 0 0 0 0 0 6.3459 -0.7318 1.1361 H 0 0 0 0 0 0 4.1568 -0.0504 2.0909 H 0 0 0 0 0 0 -0.5388 -1.5625 2.4835 H 0 0 0 0 0 0 -1.1817 -1.3478 0.8668 H 0 0 0 0 0 0 0.9446 -3.8288 0.3924 H 0 0 0 0 0 0 0.2154 -6.0435 1.4920 H 0 0 0 0 0 0 -1.1846 -5.6894 0.7215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03885877 > 16.7284 > 8.07766e-05 > 1 > ZINC03885877-786 $$$$ ZINC03885966 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.0823 -6.3852 -2.4287 C 0 0 0 0 0 0 -3.9765 -5.6583 -1.5212 N 0 0 0 0 0 0 -4.6475 -4.4907 -2.1046 C 0 0 0 0 0 0 -3.5737 -5.6192 0.1613 S 0 0 0 0 0 0 -3.1171 -6.9683 0.5267 O 0 0 0 0 0 0 -4.6996 -4.9863 0.8616 O 0 0 0 0 0 0 -2.1687 -4.5097 0.2075 C 0 0 0 0 0 0 -0.8631 -5.0370 0.2318 C 0 0 0 0 0 0 0.2400 -4.1613 0.2339 C 0 0 0 0 0 0 0.0317 -2.7674 0.2160 C 0 0 0 0 0 0 -1.2769 -2.2369 0.2176 C 0 0 0 0 0 0 -2.3823 -3.1186 0.1981 C 0 0 0 0 0 0 -1.4209 -0.8249 0.1498 N 0 0 0 0 0 0 -2.2519 0.0007 0.8396 C 0 0 0 0 0 0 -3.3603 -0.3928 2.0100 S 0 0 0 0 0 0 -2.0672 1.2971 0.4948 N 0 0 0 0 0 0 -1.1385 1.7406 -0.4616 N 0 0 0 0 0 0 -2.8271 -7.3585 -2.0071 H 0 0 0 0 0 0 -3.5625 -6.5558 -3.3925 H 0 0 0 0 0 0 -2.1603 -5.8253 -2.5858 H 0 0 0 0 0 0 -3.9383 -3.6776 -2.2589 H 0 0 0 0 0 0 -5.1060 -4.7458 -3.0601 H 0 0 0 0 0 0 -5.4383 -4.1373 -1.4410 H 0 0 0 0 0 0 -0.7185 -6.1080 0.2446 H 0 0 0 0 0 0 1.2447 -4.5586 0.2494 H 0 0 0 0 0 0 0.8868 -2.1064 0.2160 H 0 0 0 0 0 0 -3.3973 -2.7494 0.1730 H 0 0 0 0 0 0 -0.7435 -0.3290 -0.4119 H 0 0 0 0 0 0 -2.6397 1.9838 0.9717 H 0 0 0 0 0 0 -1.6380 2.1563 -1.2471 H 0 0 0 0 0 0 -0.5419 2.4550 -0.0458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03885966 > -12.9471 > 9.46985e-05 > 1 > ZINC03885966-787 $$$$ ZINC03887025 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.2089 5.7872 0.0918 C 0 0 0 0 0 0 -4.3197 7.1559 0.4094 C 0 0 0 0 0 0 -3.1628 7.9019 0.6923 C 0 0 0 0 0 0 -1.9032 7.2802 0.6816 C 0 0 0 0 0 0 -1.7901 5.9170 0.3535 C 0 0 0 0 0 0 -2.9440 5.1541 0.0553 C 0 0 0 0 0 0 -2.8351 3.7286 -0.2890 C 0 0 0 0 0 0 -3.7976 2.9087 -0.8341 C 0 0 0 0 0 0 -3.2433 1.2741 -1.0787 S 0 0 0 0 0 0 -1.6865 1.7593 -0.4199 C 0 0 0 0 0 0 -1.6333 3.0408 -0.0626 N 0 0 0 0 0 0 -0.5327 0.9685 -0.2355 N 0 0 0 0 0 0 -0.3681 -0.3338 -0.5319 C 0 0 0 0 0 0 -1.2435 -1.0355 -1.0338 O 0 0 0 0 0 0 0.9881 -0.9818 -0.2418 C 0 0 0 0 0 0 1.9195 -0.1383 0.5192 C 0 0 0 0 0 0 2.6481 0.5324 1.1167 N 0 0 0 0 0 0 -0.8038 8.0123 1.0199 O 0 0 0 0 0 0 -3.2375 9.2373 0.9494 O 0 0 0 0 0 0 -5.1073 5.2293 -0.1230 H 0 0 0 0 0 0 -5.2880 7.6346 0.4234 H 0 0 0 0 0 0 -0.8129 5.4569 0.3426 H 0 0 0 0 0 0 -4.8060 3.1662 -1.1156 H 0 0 0 0 0 0 0.2432 1.4669 0.1749 H 0 0 0 0 0 0 0.8334 -1.9026 0.3201 H 0 0 0 0 0 0 1.4659 -1.2494 -1.1837 H 0 0 0 0 0 0 -0.9999 8.5931 1.7406 H 0 0 0 0 0 0 -2.4594 9.6722 0.6313 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 3 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC03887025 > -33.7331 > 9.86525e-05 > 1 > ZINC03887025-788 $$$$ ZINC03888532 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.1558 3.4981 -0.4292 C 0 0 0 0 0 0 -0.3443 2.5347 -0.0699 S 0 0 0 0 0 0 -1.4526 3.0662 -0.8710 O 0 0 0 0 0 0 -0.0190 1.1034 -0.0626 O 0 0 0 0 0 0 -0.7183 2.9700 1.5528 N 0 0 0 0 0 0 -0.0447 2.7565 2.6992 C 0 0 0 0 0 0 1.1113 1.9474 2.7619 C 0 0 0 0 0 0 1.7827 1.7552 3.9851 C 0 0 0 0 0 0 1.3166 2.3678 5.1689 C 0 0 0 0 0 0 0.1579 3.1731 5.1019 C 0 0 0 0 0 0 -0.5172 3.3636 3.8807 C 0 0 0 0 0 0 2.0178 2.1584 6.4445 C 0 0 0 0 0 0 2.9598 1.2024 6.7519 C 0 0 0 0 0 0 3.5355 1.3187 8.3927 S 0 0 0 0 0 0 2.4634 2.6847 8.6148 C 0 0 0 0 0 0 1.7551 2.9986 7.5365 N 0 0 0 0 0 0 2.3769 3.3649 9.8080 N 0 0 0 0 0 0 0.9356 4.5559 -0.3068 H 0 0 0 0 0 0 1.9536 3.1946 0.2433 H 0 0 0 0 0 0 1.4461 3.2992 -1.4588 H 0 0 0 0 0 0 -1.6324 3.3845 1.6434 H 0 0 0 0 0 0 1.4937 1.4508 1.8831 H 0 0 0 0 0 0 2.6632 1.1317 4.0030 H 0 0 0 0 0 0 -0.2228 3.6478 5.9948 H 0 0 0 0 0 0 -1.4003 3.9855 3.8658 H 0 0 0 0 0 0 3.3459 0.4249 6.1132 H 0 0 0 0 0 0 3.0719 3.2162 10.5229 H 0 0 0 0 0 0 1.8840 4.2441 9.8272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03888532 > -74.4212 > 0.000115393 > 1 > ZINC03888532-789 $$$$ ZINC03888724 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.1531 -1.0828 -1.9078 C 0 0 0 0 0 0 -1.1665 -1.6054 -3.2168 C 0 0 0 0 0 0 -0.0392 -1.4441 -4.0442 C 0 0 0 0 0 0 1.1055 -0.7722 -3.5742 C 0 0 0 0 0 0 1.1177 -0.2509 -2.2647 C 0 0 0 0 0 0 -0.0103 -0.4047 -1.4289 C 0 0 0 0 0 0 0.0084 0.1678 -0.0227 C 0 0 0 0 0 0 -0.0215 1.6610 -0.0236 C 0 0 0 0 0 0 -0.9698 2.4803 -0.5895 C 0 0 0 0 0 0 -0.7165 3.8435 -0.4150 N 0 0 0 0 0 0 0.4036 4.0549 0.2660 C 0 0 0 0 0 0 1.2391 2.5889 0.7501 S 0 0 0 0 0 0 0.8800 5.3090 0.5730 N 0 0 0 0 0 0 -0.0639 -2.1309 -5.6975 S 0 0 0 0 0 0 -1.1930 -1.5664 -6.4469 O 0 0 0 0 0 0 1.3014 -2.1109 -6.2385 O 0 0 0 0 0 0 -0.4331 -3.7662 -5.4204 N 0 0 0 0 0 0 -2.0233 -1.2031 -1.2783 H 0 0 0 0 0 0 -2.0330 -2.1260 -3.5988 H 0 0 0 0 0 0 1.9637 -0.6565 -4.2205 H 0 0 0 0 0 0 1.9916 0.2738 -1.9048 H 0 0 0 0 0 0 0.9024 -0.1921 0.4883 H 0 0 0 0 0 0 -0.8397 -0.2142 0.5468 H 0 0 0 0 0 0 -1.8526 2.1786 -1.1347 H 0 0 0 0 0 0 1.8333 5.4185 0.8817 H 0 0 0 0 0 0 0.4624 6.1002 0.1076 H 0 0 0 0 0 0 -0.7118 -4.1787 -6.3078 H 0 0 0 0 0 0 0.3980 -4.2269 -5.0574 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03888724 > -35.4771 > 9.29591e-05 > 1 > ZINC03888724-790 $$$$ ZINC03888947 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.7772 -6.7315 -0.3846 C 0 0 0 0 0 0 -1.3502 -5.2702 -0.3984 C 0 0 0 0 0 0 -0.1785 -4.9910 -0.6354 O 0 0 0 0 0 0 -2.3209 -4.3779 -0.1520 N 0 0 0 0 0 0 -2.2768 -2.9614 -0.0947 C 0 0 0 0 0 0 -1.0944 -2.1838 -0.1166 C 0 0 0 0 0 0 -1.1600 -0.7732 -0.0502 C 0 0 0 0 0 0 -2.4232 -0.1480 0.0379 C 0 0 0 0 0 0 -3.6024 -0.9162 0.0716 C 0 0 0 0 0 0 -3.5279 -2.3203 0.0086 C 0 0 0 0 0 0 -4.6691 -3.0737 0.0472 O 0 0 0 0 0 0 0.0639 0.0380 -0.0836 C 0 0 0 0 0 0 0.1994 1.3567 -0.4551 C 0 0 0 0 0 0 1.8422 1.9278 -0.3406 S 0 0 0 0 0 0 2.3001 0.3340 0.2215 C 0 0 0 0 0 0 1.2891 -0.5218 0.3029 N 0 0 0 0 0 0 3.5980 0.0118 0.5453 N 0 0 0 0 0 0 -2.1882 -7.0006 0.5882 H 0 0 0 0 0 0 -2.5297 -6.9171 -1.1508 H 0 0 0 0 0 0 -0.9222 -7.3785 -0.5834 H 0 0 0 0 0 0 -3.2560 -4.7371 -0.0233 H 0 0 0 0 0 0 -0.1235 -2.6508 -0.1825 H 0 0 0 0 0 0 -2.4933 0.9276 0.0958 H 0 0 0 0 0 0 -4.5562 -0.4161 0.1494 H 0 0 0 0 0 0 -5.4552 -2.5532 0.1121 H 0 0 0 0 0 0 -0.5697 2.0276 -0.8005 H 0 0 0 0 0 0 3.8147 -0.9682 0.6472 H 0 0 0 0 0 0 4.3444 0.6002 0.2106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03888947 > -44.9771 > 7.58198e-05 > 1 > ZINC03888947-791 $$$$ ZINC03889070 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 8.8035 -0.4359 0.1255 C 0 0 0 0 0 0 7.4884 0.2856 -0.0863 C 0 0 0 0 0 0 7.4367 1.6936 -0.0311 C 0 0 0 0 0 0 6.2147 2.3632 -0.2308 C 0 0 0 0 0 0 5.0451 1.6205 -0.4873 C 0 0 0 0 0 0 5.0824 0.2148 -0.5474 C 0 0 0 0 0 0 6.3130 -0.4506 -0.3458 C 0 0 0 0 0 0 3.8111 -0.4816 -0.8221 C 0 0 0 0 0 0 2.6498 0.2133 -1.0093 C 0 0 0 0 0 0 2.6288 1.6987 -0.9420 C 0 0 0 0 0 0 1.6753 2.4532 -1.0867 O 0 0 0 0 0 0 3.8140 2.2806 -0.6893 N 0 0 0 0 0 0 3.8071 3.2872 -0.6424 H 0 0 0 0 0 0 1.3729 -0.4973 -1.2858 C 0 0 0 0 0 0 0.1232 -0.2413 -1.5109 N 0 0 0 0 0 0 -0.4036 1.0069 -1.5512 N 0 0 0 0 0 0 -1.7035 1.3010 -1.7842 C 0 0 0 0 0 0 -2.3186 2.8293 -1.8279 S 0 0 0 0 0 0 -2.4668 0.2140 -1.9813 N 0 0 0 0 0 0 3.9256 -1.8250 -0.8647 O 0 0 0 0 0 0 9.3016 -0.5982 -0.8306 H 0 0 0 0 0 0 9.4690 0.1435 0.7661 H 0 0 0 0 0 0 8.6432 -1.4053 0.5984 H 0 0 0 0 0 0 8.3328 2.2652 0.1639 H 0 0 0 0 0 0 6.1855 3.4421 -0.1859 H 0 0 0 0 0 0 6.3597 -1.5288 -0.3902 H 0 0 0 0 0 0 1.5653 -1.5674 -1.3005 H 0 0 0 0 0 0 0.2585 1.7759 -1.3885 H 0 0 0 0 0 0 -2.0274 -0.6909 -1.9411 H 0 0 0 0 0 0 -3.4499 0.3423 -2.1620 H 0 0 0 0 0 0 3.0849 -2.2100 -1.0428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03889070 > -9.25986 > 6.61183e-05 > 1 > ZINC03889070-792 $$$$ ZINC03889101 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.4782 3.6886 -1.5303 C 0 0 0 0 0 0 -3.6891 3.2039 -1.0034 C 0 0 0 0 0 0 -3.6918 2.0506 -0.1968 C 0 0 0 0 0 0 -2.4882 1.3789 0.0935 C 0 0 0 0 0 0 -1.2622 1.8643 -0.4301 C 0 0 0 0 0 0 -1.2725 3.0183 -1.2486 C 0 0 0 0 0 0 0.0092 1.1594 -0.1640 C 0 0 0 0 0 0 1.0890 1.6915 0.2976 N 0 0 0 0 0 0 1.0902 3.0003 0.6696 N 0 0 0 0 0 0 2.1484 3.6824 1.1310 C 0 0 0 0 0 0 3.2682 3.1921 1.2880 O 0 0 0 0 0 0 1.8417 5.1283 1.4466 C 0 0 0 0 0 0 2.7821 5.9792 1.9634 N 0 0 0 0 0 0 2.0567 7.0745 2.0563 C 0 0 0 0 0 0 0.7992 6.9265 1.6406 N 0 0 0 0 0 0 0.0681 7.6224 1.6206 H 0 0 0 0 0 0 0.6256 5.6490 1.2283 N 0 0 0 0 0 0 2.5204 8.2776 2.5329 N 0 0 0 0 0 0 -2.5489 0.2738 0.8973 O 0 0 0 0 0 0 -2.4746 4.5694 -2.1569 H 0 0 0 0 0 0 -4.6177 3.7125 -1.2197 H 0 0 0 0 0 0 -4.6235 1.6796 0.2060 H 0 0 0 0 0 0 -0.3514 3.3887 -1.6768 H 0 0 0 0 0 0 0.0251 0.0888 -0.3716 H 0 0 0 0 0 0 0.2236 3.5171 0.5934 H 0 0 0 0 0 0 3.4808 8.3396 2.8394 H 0 0 0 0 0 0 1.9585 9.1101 2.6064 H 0 0 0 0 0 0 -1.7072 -0.0465 1.1857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC03889101 > 26.1139 > 9.25445e-05 > 1 > ZINC03889101-793 $$$$ ZINC03889146 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.1056 3.5705 1.7508 C 0 0 0 0 0 0 0.2326 4.8920 2.2403 C 0 0 0 0 0 0 -0.6725 5.8409 1.7435 C 0 0 0 0 0 0 -1.6495 5.5154 0.8277 C 0 0 0 0 0 0 -1.7993 4.2134 0.3258 C 0 0 0 0 0 0 -0.8891 3.2297 0.7868 C 0 0 0 0 0 0 -1.0217 1.9237 0.3109 N 0 0 0 0 0 0 -0.0702 1.3073 -0.2815 C 0 0 0 0 0 0 1.2518 1.8150 -0.7537 C 0 0 0 0 0 0 1.3742 3.1080 -1.3180 C 0 0 0 0 0 0 2.6145 3.5905 -1.7767 C 0 0 0 0 0 0 3.7566 2.7752 -1.6885 C 0 0 0 0 0 0 3.6511 1.4807 -1.1483 C 0 0 0 0 0 0 2.4090 0.9948 -0.6869 C 0 0 0 0 0 0 2.3525 -0.2721 -0.1715 O 0 0 0 0 0 0 4.9665 3.2259 -2.1274 O 0 0 0 0 0 0 -2.3577 6.6927 0.5710 N 0 0 0 0 0 0 -3.1420 6.7705 -0.0555 H 0 0 0 0 0 0 -1.8414 7.6987 1.2941 C 0 0 0 0 0 0 -2.2287 8.8591 1.2966 O 0 0 0 0 0 0 -0.8200 7.2037 2.0107 N 0 0 0 0 0 0 -0.2505 7.7329 2.6501 H 0 0 0 0 0 0 0.7797 2.8102 2.1187 H 0 0 0 0 0 0 0.9892 5.1513 2.9658 H 0 0 0 0 0 0 -2.5732 3.9692 -0.3870 H 0 0 0 0 0 0 -0.2275 0.2456 -0.4897 H 0 0 0 0 0 0 0.5052 3.7424 -1.4086 H 0 0 0 0 0 0 2.6729 4.5843 -2.1964 H 0 0 0 0 0 0 4.5371 0.8655 -1.0941 H 0 0 0 0 0 0 3.1850 -0.7208 -0.1650 H 0 0 0 0 0 0 4.9491 4.1037 -2.4776 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC03889146 > 23.7786 > 7.86467e-05 > 1 > ZINC03889146-794 $$$$ ZINC03889195 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5900 -0.4561 -2.8756 C 0 0 0 0 0 0 3.3432 -0.6366 -4.0510 C 0 0 0 0 0 0 2.7766 -0.3226 -5.3013 C 0 0 0 0 0 0 1.4638 0.1822 -5.3793 C 0 0 0 0 0 0 0.7094 0.3878 -4.2018 C 0 0 0 0 0 0 1.2761 0.0453 -2.9528 C 0 0 0 0 0 0 -0.6668 0.9088 -4.3019 C 0 0 0 0 0 0 -1.1897 1.8463 -3.5855 N 0 0 0 0 0 0 -0.4320 2.5601 -2.7117 N 0 0 0 0 0 0 -0.9090 3.5804 -1.9781 C 0 0 0 0 0 0 -2.0971 3.8961 -1.9583 O 0 0 0 0 0 0 0.0926 4.3858 -1.1493 C 0 0 0 0 0 0 0.1722 3.8693 0.2628 C 0 0 0 0 0 0 0.8739 2.5744 0.5422 C 0 0 0 0 0 0 1.4252 1.9307 -0.3518 O 0 0 0 0 0 0 0.8820 2.1684 1.8288 N 0 0 0 0 0 0 1.3397 1.2999 2.0423 H 0 0 0 0 0 0 0.3330 2.8351 2.8642 C 0 0 0 0 0 0 0.3751 2.4165 4.0131 O 0 0 0 0 0 0 -0.2594 4.0046 2.5324 N 0 0 0 0 0 0 -0.6949 4.5518 3.2631 H 0 0 0 0 0 0 -0.3469 4.5269 1.2548 N 0 0 0 0 0 0 0.9400 0.4747 -6.5943 F 0 0 0 0 0 0 3.0149 -0.7066 -1.9134 H 0 0 0 0 0 0 4.3508 -1.0237 -3.9953 H 0 0 0 0 0 0 3.3461 -0.4681 -6.2075 H 0 0 0 0 0 0 0.6980 0.1530 -2.0461 H 0 0 0 0 0 0 -1.2968 0.4595 -5.0707 H 0 0 0 0 0 0 0.5451 2.3046 -2.6588 H 0 0 0 0 0 0 1.0760 4.3625 -1.6192 H 0 0 0 0 0 0 -0.2251 5.4288 -1.1507 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC03889195 > -12.1025 > 0.000175804 > 1 > ZINC03889195-795 $$$$ ZINC03889207 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.3219 -1.4312 -3.1977 C 0 0 0 0 0 0 3.3561 -0.5846 -3.6374 C 0 0 0 0 0 0 3.0459 0.6537 -4.2298 C 0 0 0 0 0 0 1.7045 1.0544 -4.3809 C 0 0 0 0 0 0 0.6559 0.2122 -3.9225 C 0 0 0 0 0 0 0.9785 -1.0346 -3.3446 C 0 0 0 0 0 0 -0.7728 0.5707 -4.0452 C 0 0 0 0 0 0 -1.3185 1.6571 -3.6140 N 0 0 0 0 0 0 -0.5806 2.5297 -2.8806 N 0 0 0 0 0 0 -1.0540 3.6623 -2.3373 C 0 0 0 0 0 0 -2.2116 4.0467 -2.4890 O 0 0 0 0 0 0 -0.0738 4.5127 -1.5257 C 0 0 0 0 0 0 0.1676 3.9343 -0.1537 C 0 0 0 0 0 0 1.0048 2.6976 0.0052 C 0 0 0 0 0 0 1.5113 2.1279 -0.9631 O 0 0 0 0 0 0 1.1700 2.2501 1.2668 N 0 0 0 0 0 0 1.7248 1.4226 1.3984 H 0 0 0 0 0 0 0.6552 2.8202 2.3745 C 0 0 0 0 0 0 0.8402 2.3665 3.4956 O 0 0 0 0 0 0 -0.0783 3.9336 2.1479 N 0 0 0 0 0 0 -0.4957 4.4075 2.9379 H 0 0 0 0 0 0 -0.3251 4.4953 0.9085 N 0 0 0 0 0 0 1.4536 2.2573 -4.9812 O 0 0 0 0 0 0 2.5591 -2.3841 -2.7461 H 0 0 0 0 0 0 4.3881 -0.8847 -3.5253 H 0 0 0 0 0 0 3.8413 1.2987 -4.5745 H 0 0 0 0 0 0 0.1933 -1.6916 -2.9981 H 0 0 0 0 0 0 -1.4190 -0.1576 -4.5364 H 0 0 0 0 0 0 0.3777 2.2483 -2.6866 H 0 0 0 0 0 0 0.8670 4.6027 -2.0695 H 0 0 0 0 0 0 -0.4784 5.5219 -1.4423 H 0 0 0 0 0 0 0.5255 2.4338 -5.0769 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 32 1 0 0 0 M END > ZINC03889207 > -12.9132 > 0.000136477 > 1 > ZINC03889207-796 $$$$ ZINC03889208 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.6719 -0.0640 -1.2176 C 0 0 0 0 0 0 2.3907 1.2874 -0.8588 C 0 0 0 0 0 0 2.2481 1.4643 0.4959 C 0 0 0 0 0 0 2.4472 -0.0389 1.3564 S 0 0 0 0 0 0 2.7334 -0.8988 -0.1324 C 0 0 0 0 0 0 1.9770 2.6705 1.2465 C 0 0 0 0 0 0 2.5479 3.8149 1.0886 N 0 0 0 0 0 0 3.5746 3.9293 0.2102 N 0 0 0 0 0 0 4.2799 5.0559 0.0157 C 0 0 0 0 0 0 4.0244 6.1145 0.5864 O 0 0 0 0 0 0 5.4311 5.0088 -0.9924 C 0 0 0 0 0 0 6.6177 4.2495 -0.4539 C 0 0 0 0 0 0 6.5785 2.7509 -0.3929 C 0 0 0 0 0 0 5.5981 2.1150 -0.7842 O 0 0 0 0 0 0 7.6753 2.1470 0.1083 N 0 0 0 0 0 0 7.6698 1.1436 0.1657 H 0 0 0 0 0 0 8.7866 2.7756 0.5411 C 0 0 0 0 0 0 9.7538 2.1724 0.9855 O 0 0 0 0 0 0 8.7485 4.1238 0.4400 N 0 0 0 0 0 0 9.5505 4.6556 0.7518 H 0 0 0 0 0 0 7.6873 4.8639 -0.0492 N 0 0 0 0 0 0 2.8163 -0.3700 -2.2442 H 0 0 0 0 0 0 2.3020 2.0712 -1.5973 H 0 0 0 0 0 0 2.9283 -1.9619 -0.1127 H 0 0 0 0 0 0 1.1962 2.5845 2.0031 H 0 0 0 0 0 0 3.8498 3.0673 -0.2507 H 0 0 0 0 0 0 5.0818 4.5606 -1.9226 H 0 0 0 0 0 0 5.7207 6.0318 -1.2347 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC03889208 > -21.7414 > 0.000155126 > 1 > ZINC03889208-797 $$$$ ZINC03889211 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.4268 2.4258 1.0483 C 0 0 0 0 0 0 4.3033 1.5738 0.3597 C 0 0 0 0 0 0 3.7612 0.5099 -0.3768 C 0 0 0 0 0 0 2.4382 0.2737 -0.4575 N 0 0 0 0 0 0 1.5809 1.0820 0.2148 C 0 0 0 0 0 0 2.0464 2.1757 0.9742 C 0 0 0 0 0 0 0.1127 0.8361 0.1679 C 0 0 0 0 0 0 -0.5257 -0.1611 -0.3528 N 0 0 0 0 0 0 0.1499 -1.1772 -0.9424 N 0 0 0 0 0 0 -0.4230 -2.2602 -1.4875 C 0 0 0 0 0 0 -1.6394 -2.4437 -1.5003 O 0 0 0 0 0 0 0.5038 -3.2932 -2.1282 C 0 0 0 0 0 0 0.8348 -4.3970 -1.1585 C 0 0 0 0 0 0 1.7762 -4.1368 -0.0193 C 0 0 0 0 0 0 2.3360 -3.0507 0.1287 O 0 0 0 0 0 0 1.9917 -5.1711 0.8199 N 0 0 0 0 0 0 2.6108 -5.0165 1.5959 H 0 0 0 0 0 0 1.4539 -6.4015 0.7027 C 0 0 0 0 0 0 1.6903 -7.3027 1.4962 O 0 0 0 0 0 0 0.6403 -6.5628 -0.3653 N 0 0 0 0 0 0 0.2013 -7.4624 -0.5085 H 0 0 0 0 0 0 0.3243 -5.5840 -1.2896 N 0 0 0 0 0 0 3.8066 3.2555 1.6268 H 0 0 0 0 0 0 5.3717 1.7287 0.3943 H 0 0 0 0 0 0 4.4044 -0.1663 -0.9205 H 0 0 0 0 0 0 1.3571 2.8175 1.5040 H 0 0 0 0 0 0 -0.5061 1.5972 0.6433 H 0 0 0 0 0 0 1.1648 -1.0653 -0.9233 H 0 0 0 0 0 0 0.0066 -3.7000 -3.0089 H 0 0 0 0 0 0 1.4163 -2.8117 -2.4807 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC03889211 > -43.9292 > 0.00016017 > 1 > ZINC03889211-798 $$$$ ZINC03889219 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.0755 -0.1515 -4.1590 C 0 0 0 0 0 0 2.3667 0.8987 -4.8077 C 0 0 0 0 0 0 1.2006 1.0746 -4.1132 C 0 0 0 0 0 0 1.1429 0.1838 -3.0782 O 0 0 0 0 0 0 2.2899 -0.5461 -3.1143 C 0 0 0 0 0 0 0.1178 2.0159 -4.3403 C 0 0 0 0 0 0 -0.9414 2.2066 -3.6283 N 0 0 0 0 0 0 -1.1425 1.4945 -2.4920 N 0 0 0 0 0 0 -2.2159 1.6317 -1.6972 C 0 0 0 0 0 0 -3.1262 2.4258 -1.9281 O 0 0 0 0 0 0 -2.3004 0.7327 -0.4630 C 0 0 0 0 0 0 -1.5524 1.3301 0.7002 C 0 0 0 0 0 0 -0.0534 1.2836 0.7261 C 0 0 0 0 0 0 0.5936 0.7335 -0.1658 O 0 0 0 0 0 0 0.5404 1.8627 1.7901 N 0 0 0 0 0 0 1.5445 1.8521 1.8253 H 0 0 0 0 0 0 -0.0992 2.4522 2.8200 C 0 0 0 0 0 0 0.4955 2.9596 3.7613 O 0 0 0 0 0 0 -1.4486 2.4314 2.7331 N 0 0 0 0 0 0 -1.9885 2.8609 3.4726 H 0 0 0 0 0 0 -2.1786 1.8831 1.6943 N 0 0 0 0 0 0 4.0393 -0.5642 -4.4209 H 0 0 0 0 0 0 2.6755 1.4625 -5.6761 H 0 0 0 0 0 0 2.3875 -1.2906 -2.3365 H 0 0 0 0 0 0 0.2357 2.6329 -5.2313 H 0 0 0 0 0 0 -0.3940 0.8518 -2.2482 H 0 0 0 0 0 0 -3.3515 0.5995 -0.2056 H 0 0 0 0 0 0 -1.9124 -0.2585 -0.6983 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC03889219 > -18.9731 > 0.000224838 > 1 > ZINC03889219-799 $$$$ ZINC03889481 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.9083 -3.2753 -0.4141 C 0 0 0 0 0 0 2.0632 -2.6073 0.0363 C 0 0 0 0 0 0 1.9650 -1.2910 0.5244 C 0 0 0 0 0 0 0.7108 -0.6574 0.5580 C 0 0 0 0 0 0 -0.4773 -1.3084 0.1066 C 0 0 0 0 0 0 -0.3463 -2.6318 -0.3799 C 0 0 0 0 0 0 -1.5558 -0.3734 0.2697 C 0 0 0 0 0 0 -1.0475 0.7704 0.8321 C 0 0 0 0 0 0 0.3197 0.6008 0.9791 N 0 0 0 0 0 0 0.9269 1.3196 1.3478 H 0 0 0 0 0 0 -2.9645 -0.6443 -0.0725 C 0 0 0 0 0 0 -3.7865 0.1963 -0.6018 N 0 0 0 0 0 0 -3.3249 1.4019 -1.0142 N 0 0 0 0 0 0 -4.0984 2.4025 -1.4656 C 0 0 0 0 0 0 -5.3210 2.3193 -1.5737 O 0 0 0 0 0 0 -3.3938 3.6986 -1.8700 C 0 0 0 0 0 0 -2.6488 4.2221 -0.6846 C 0 0 0 0 0 0 -1.3653 3.9135 -0.4478 N 0 0 0 0 0 0 -0.8987 4.4724 0.7322 N 0 0 0 0 0 0 -1.8322 5.2096 1.3347 C 0 0 0 0 0 0 -3.3846 5.2753 0.5205 S 0 0 0 0 0 0 -1.6127 5.8753 2.5207 N 0 0 0 0 0 0 0.9855 -4.2863 -0.7903 H 0 0 0 0 0 0 3.0227 -3.1051 0.0065 H 0 0 0 0 0 0 2.8476 -0.7754 0.8709 H 0 0 0 0 0 0 -1.2215 -3.1549 -0.7344 H 0 0 0 0 0 0 -1.5379 1.6851 1.1403 H 0 0 0 0 0 0 -3.3343 -1.6486 0.1370 H 0 0 0 0 0 0 -2.3229 1.5258 -0.9365 H 0 0 0 0 0 0 -2.7067 3.5121 -2.6954 H 0 0 0 0 0 0 -4.1238 4.4376 -2.2006 H 0 0 0 0 0 0 -0.6581 5.9835 2.8276 H 0 0 0 0 0 0 -2.2582 6.5946 2.8080 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC03889481 > -5.44101 > 8.81699e-05 > 1 > ZINC03889481-800 $$$$ ZINC03889562 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.1702 5.2572 3.0102 C 0 0 0 0 0 0 1.9519 3.8652 2.8304 O 0 0 0 0 0 0 1.0550 3.4698 1.8582 C 0 0 0 0 0 0 0.3402 4.3595 1.0215 C 0 0 0 0 0 0 -0.5465 3.8564 0.0529 C 0 0 0 0 0 0 -0.7310 2.4682 -0.0820 C 0 0 0 0 0 0 -0.0442 1.5578 0.7540 C 0 0 0 0 0 0 0.8602 2.0808 1.7127 C 0 0 0 0 0 0 1.5809 1.2754 2.5470 O 0 0 0 0 0 0 -0.2274 0.0857 0.6083 C 0 0 0 0 0 0 -1.2864 -0.5878 0.3633 N 0 0 0 0 0 0 -2.5551 0.0018 0.3125 C 0 0 0 0 0 0 -3.1086 0.4582 1.5311 C 0 0 0 0 0 0 -4.3963 1.0124 1.5809 C 0 0 0 0 0 0 -5.1631 1.0931 0.4091 C 0 0 0 0 0 0 -4.6442 0.6281 -0.8188 C 0 0 0 0 0 0 -3.3258 0.0903 -0.8897 C 0 0 0 0 0 0 -2.7986 -0.3488 -2.2466 C 0 0 0 0 0 0 -1.6238 -0.6171 -2.4747 O 0 0 0 0 0 0 -3.6956 -0.4076 -3.2445 N 0 0 0 0 0 0 -3.4365 -0.6742 -4.1811 H 0 0 0 0 0 0 -5.0172 0.1164 -3.1542 N 0 0 0 0 0 0 -5.5174 0.0926 -4.0287 H 0 0 0 0 0 0 -5.5116 0.6887 -2.0474 C 0 0 0 0 0 0 -6.6204 1.2132 -2.0386 O 0 0 0 0 0 0 2.8964 5.4078 3.8090 H 0 0 0 0 0 0 2.5741 5.7175 2.1074 H 0 0 0 0 0 0 1.2522 5.7710 3.2989 H 0 0 0 0 0 0 0.4579 5.4294 1.0978 H 0 0 0 0 0 0 -1.0850 4.5354 -0.5925 H 0 0 0 0 0 0 -1.4010 2.1012 -0.8446 H 0 0 0 0 0 0 2.1078 1.8303 3.1076 H 0 0 0 0 0 0 0.6972 -0.4825 0.7390 H 0 0 0 0 0 0 -2.5386 0.3760 2.4458 H 0 0 0 0 0 0 -4.8011 1.3581 2.5208 H 0 0 0 0 0 0 -6.1628 1.5032 0.4565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03889562 > 37.258 > 9.47994e-05 > 1 > ZINC03889562-801 $$$$ ZINC03889605 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.7278 6.1975 0.0369 C 0 0 0 0 0 0 3.9691 4.8013 0.0582 C 0 0 0 0 0 0 5.2573 4.2782 -0.2323 C 0 0 0 0 0 0 6.2791 5.2081 -0.5063 C 0 0 0 0 0 0 6.0420 6.5683 -0.5248 C 0 0 0 0 0 0 4.7711 7.1018 -0.2614 C 0 0 0 0 0 0 7.1887 7.2292 -0.8233 O 0 0 0 0 0 0 8.1694 6.2400 -0.9964 C 0 0 0 0 0 0 7.5879 4.9780 -0.7931 O 0 0 0 0 0 0 5.5675 2.8341 -0.2162 C 0 0 0 0 0 0 4.8283 1.8779 -0.6694 N 0 0 0 0 0 0 3.6893 2.1648 -1.3503 N 0 0 0 0 0 0 2.8098 1.2666 -1.8076 C 0 0 0 0 0 0 2.9077 0.0433 -1.6983 O 0 0 0 0 0 0 1.6454 1.8958 -2.4842 C 0 0 0 0 0 0 0.6821 1.1325 -2.9992 N 0 0 0 0 0 0 0.6604 0.1213 -2.9785 H 0 0 0 0 0 0 -0.2704 1.9176 -3.5516 N 0 0 0 0 0 0 0.2161 3.1265 -3.3104 C 0 0 0 0 0 0 1.4050 3.1974 -2.6553 N 0 0 0 0 0 0 -0.4383 4.2809 -3.7050 N 0 0 0 0 0 0 2.7392 6.5745 0.2573 H 0 0 0 0 0 0 3.1560 4.1381 0.3171 H 0 0 0 0 0 0 4.6029 8.1688 -0.2795 H 0 0 0 0 0 0 8.5740 6.2987 -2.0078 H 0 0 0 0 0 0 8.9753 6.3933 -0.2774 H 0 0 0 0 0 0 6.5302 2.5562 0.2147 H 0 0 0 0 0 0 3.4806 3.1394 -1.5275 H 0 0 0 0 0 0 0.0873 5.1390 -3.7039 H 0 0 0 0 0 0 -1.1940 4.1778 -4.3629 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03889605 > -10.0726 > 5.05334e-05 > 1 > ZINC03889605-802 $$$$ ZINC03890399 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.1991 6.3827 -0.2660 C 0 0 0 0 0 0 -6.0577 7.1423 -0.6374 O 0 0 0 0 0 0 -4.8189 6.5502 -0.5391 C 0 0 0 0 0 0 -3.7090 7.3354 -0.9050 C 0 0 0 0 0 0 -2.4021 6.8171 -0.8366 C 0 0 0 0 0 0 -2.1847 5.4946 -0.4026 C 0 0 0 0 0 0 -3.2925 4.7013 -0.0303 C 0 0 0 0 0 0 -4.5995 5.2225 -0.0980 C 0 0 0 0 0 0 -0.9207 5.0277 -0.3391 N 0 0 0 0 0 0 -0.6094 3.7309 -0.4010 N 0 0 0 0 0 0 0.5807 3.2871 -0.1430 C 0 0 0 0 0 0 1.7467 3.9135 0.4692 C 0 0 0 0 0 0 2.7747 3.1474 0.5376 N 0 0 0 0 0 0 2.3658 1.9349 0.0089 N 0 0 0 0 0 0 1.0730 1.9641 -0.3896 C 0 0 0 0 0 0 1.6700 5.2054 0.9491 N 0 0 0 0 0 0 -8.0939 6.9912 -0.3970 H 0 0 0 0 0 0 -7.3095 5.4963 -0.8920 H 0 0 0 0 0 0 -7.1554 6.0833 0.7820 H 0 0 0 0 0 0 -3.8675 8.3497 -1.2422 H 0 0 0 0 0 0 -1.5783 7.4517 -1.1277 H 0 0 0 0 0 0 -3.1534 3.6893 0.3177 H 0 0 0 0 0 0 -5.4184 4.5846 0.1966 H 0 0 0 0 0 0 -0.2257 5.7197 -0.5985 H 0 0 0 0 0 0 3.0113 1.1575 -0.0374 H 0 0 0 0 0 0 0.6640 0.0540 -1.1234 H 0 0 0 0 0 0 0.7738 5.6441 1.1292 H 0 0 0 0 0 0 2.4292 5.6608 1.4388 H 0 0 0 0 0 0 0.3271 0.9869 -0.9388 N 0 3 0 0 0 0 -0.6274 1.2322 -1.1827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 29 2 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03890399 > 87.9082 > 0.000102978 > 1 > ZINC03890399-803 $$$$ ZINC03890400 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.3358 8.0763 -1.1591 C 0 0 0 0 0 0 -7.5519 6.8631 -0.4519 O 0 0 0 0 0 0 -6.4575 6.1883 0.0380 C 0 0 0 0 0 0 -6.7135 5.0583 0.8373 C 0 0 0 0 0 0 -5.6579 4.3036 1.3817 C 0 0 0 0 0 0 -4.3201 4.6624 1.1255 C 0 0 0 0 0 0 -4.0553 5.7995 0.3273 C 0 0 0 0 0 0 -5.1136 6.5567 -0.2116 C 0 0 0 0 0 0 -3.3412 3.8862 1.6470 N 0 0 0 0 0 0 -2.0317 4.0986 1.4760 N 0 0 0 0 0 0 -1.4311 3.6886 0.4052 C 0 0 0 0 0 0 -0.0340 3.8922 0.1083 C 0 0 0 0 0 0 0.3448 3.3979 -1.0143 N 0 0 0 0 0 0 -0.7907 2.8163 -1.5559 N 0 0 0 0 0 0 -1.8707 2.9602 -0.7526 C 0 0 0 0 0 0 0.7448 4.5759 1.0195 N 0 0 0 0 0 0 -6.8066 8.8075 -0.5465 H 0 0 0 0 0 0 -6.7797 7.9066 -2.0819 H 0 0 0 0 0 0 -8.2982 8.5104 -1.4307 H 0 0 0 0 0 0 -7.7371 4.7756 1.0398 H 0 0 0 0 0 0 -5.8983 3.4472 1.9959 H 0 0 0 0 0 0 -3.0439 6.1233 0.1319 H 0 0 0 0 0 0 -4.8702 7.4223 -0.8090 H 0 0 0 0 0 0 -3.6272 3.5995 2.5823 H 0 0 0 0 0 0 -0.7444 2.3487 -2.4514 H 0 0 0 0 0 0 -3.4607 2.0206 -1.7480 H 0 0 0 0 0 0 1.7316 4.7604 0.8998 H 0 0 0 0 0 0 0.3796 4.9362 1.8931 H 0 0 0 0 0 0 -3.1283 2.5261 -0.9419 N 0 3 0 0 0 0 -3.7614 2.7793 -0.1845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 29 2 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03890400 > 83.9787 > 9.50935e-05 > 1 > ZINC03890400-804 $$$$ ZINC03890684 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.4506 -3.0150 -1.6483 C 0 0 0 0 0 0 -1.2512 -1.8079 -2.0339 C 0 0 0 0 0 0 -0.8878 -0.4843 -1.9082 C 0 0 0 0 0 0 -2.1370 0.5826 -2.5196 S 0 0 0 0 0 0 -3.1052 -0.8299 -2.8891 C 0 0 0 0 0 0 -2.5261 -1.9847 -2.5848 N 0 0 0 0 0 0 -4.3604 -0.7339 -3.4441 N 0 0 0 0 0 0 0.3533 0.1335 -1.3955 C 0 0 0 0 0 0 1.3940 -0.5185 -1.3292 O 0 0 0 0 0 0 0.2533 1.3999 -0.9642 N 0 0 0 0 0 0 1.2751 2.1255 -0.4402 N 0 0 0 0 0 0 1.0571 3.3323 -0.0428 C 0 0 0 0 0 0 -0.2569 4.0072 -0.0184 C 0 0 0 0 0 0 -1.3371 3.4173 0.6790 C 0 0 0 0 0 0 -2.5938 4.0503 0.7242 C 0 0 0 0 0 0 -2.7789 5.2868 0.0792 C 0 0 0 0 0 0 -1.7077 5.8875 -0.6083 C 0 0 0 0 0 0 -0.4495 5.2565 -0.6619 C 0 0 0 0 0 0 0.5498 5.8760 -1.3608 O 0 0 0 0 0 0 -0.1379 -2.9629 -0.6054 H 0 0 0 0 0 0 -1.0194 -3.9362 -1.7765 H 0 0 0 0 0 0 0.4507 -3.0962 -2.2563 H 0 0 0 0 0 0 -4.6306 0.1222 -3.9024 H 0 0 0 0 0 0 -4.7659 -1.5811 -3.8120 H 0 0 0 0 0 0 -0.6361 1.8706 -1.0329 H 0 0 0 0 0 0 1.9137 3.9155 0.2973 H 0 0 0 0 0 0 -1.2005 2.4770 1.1954 H 0 0 0 0 0 0 -3.4130 3.5923 1.2608 H 0 0 0 0 0 0 -3.7404 5.7790 0.1144 H 0 0 0 0 0 0 -1.8524 6.8381 -1.1018 H 0 0 0 0 0 0 1.3289 5.3532 -1.4788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC03890684 > -2.56809 > 0.000175276 > 1 > ZINC03890684-805 $$$$ ZINC03890689 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.5118 -2.9897 -1.6064 C 0 0 0 0 0 0 -1.2847 -1.7718 -2.0143 C 0 0 0 0 0 0 -0.8939 -0.4544 -1.9066 C 0 0 0 0 0 0 -2.1165 0.6292 -2.5420 S 0 0 0 0 0 0 -3.1132 -0.7678 -2.8941 C 0 0 0 0 0 0 -2.5608 -1.9297 -2.5680 N 0 0 0 0 0 0 -4.3638 -0.6532 -3.4558 N 0 0 0 0 0 0 0.3569 0.1450 -1.3958 C 0 0 0 0 0 0 1.3840 -0.5263 -1.3145 O 0 0 0 0 0 0 0.2785 1.4181 -0.9802 N 0 0 0 0 0 0 1.3112 2.1320 -0.4614 N 0 0 0 0 0 0 1.1095 3.3413 -0.0629 C 0 0 0 0 0 0 -0.1984 4.0274 -0.0236 C 0 0 0 0 0 0 -1.2727 3.4486 0.6918 C 0 0 0 0 0 0 -2.5247 4.0893 0.7540 C 0 0 0 0 0 0 -2.7116 5.3245 0.1058 C 0 0 0 0 0 0 -1.6453 5.9134 -0.6004 C 0 0 0 0 0 0 -0.3903 5.2750 -0.6701 C 0 0 0 0 0 0 0.6071 5.8820 -1.3853 O 0 0 0 0 0 0 -3.9191 5.9561 0.1572 O 0 0 0 0 0 0 -0.2040 -2.9291 -0.5625 H 0 0 0 0 0 0 -1.0989 -3.9006 -1.7249 H 0 0 0 0 0 0 0.3911 -3.0985 -2.2076 H 0 0 0 0 0 0 -4.6066 0.1983 -3.9374 H 0 0 0 0 0 0 -4.7815 -1.4980 -3.8157 H 0 0 0 0 0 0 -0.6017 1.9034 -1.0610 H 0 0 0 0 0 0 1.9752 3.9165 0.2677 H 0 0 0 0 0 0 -1.1346 2.5091 1.2089 H 0 0 0 0 0 0 -3.3304 3.6276 1.3065 H 0 0 0 0 0 0 -1.7922 6.8621 -1.0967 H 0 0 0 0 0 0 1.3818 5.3553 -1.5140 H 0 0 0 0 0 0 -4.5750 5.5126 0.6729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03890689 > -1.69223 > 7.59721e-05 > 1 > ZINC03890689-806 $$$$ ZINC03890714 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.6372 -2.5175 0.7327 C 0 0 0 0 0 0 -2.4261 -3.0935 0.2758 O 0 0 0 0 0 0 -2.5014 -4.5086 0.1599 C 0 0 0 0 0 0 -1.1792 -5.0908 -0.3022 C 0 0 0 0 0 0 -1.0748 -6.3473 -0.7870 C 0 0 0 0 0 0 0.2185 -6.8477 -1.2362 C 0 0 0 0 0 0 0.4030 -7.9777 -1.6807 O 0 0 0 0 0 0 1.2303 -5.9653 -1.1306 N 0 0 0 0 0 0 2.1403 -6.2665 -1.4320 H 0 0 0 0 0 0 1.1158 -4.6672 -0.6407 C 0 0 0 0 0 0 -0.0542 -4.2637 -0.2414 N 0 0 0 0 0 0 2.3241 -3.9545 -0.6576 N 0 0 0 0 0 0 2.4488 -2.7393 -0.2251 C 0 0 0 0 0 0 3.6779 -2.1356 -0.3317 N 0 0 0 0 0 0 1.4582 -1.9436 0.3422 N 0 0 0 0 0 0 1.4002 -0.6767 0.7942 C 0 0 0 0 0 0 0.3700 0.1711 0.3362 C 0 0 0 0 0 0 0.2802 1.4948 0.8094 C 0 0 0 0 0 0 1.2133 1.9734 1.7479 C 0 0 0 0 0 0 2.2357 1.1279 2.2171 C 0 0 0 0 0 0 2.3280 -0.1958 1.7447 C 0 0 0 0 0 0 1.1249 3.2449 2.2021 F 0 0 0 0 0 0 -3.5243 -1.4355 0.8022 H 0 0 0 0 0 0 -4.4583 -2.7262 0.0456 H 0 0 0 0 0 0 -3.9041 -2.8912 1.7222 H 0 0 0 0 0 0 -3.2824 -4.7826 -0.5515 H 0 0 0 0 0 0 -2.7592 -4.9523 1.1230 H 0 0 0 0 0 0 -1.9404 -6.9907 -0.8494 H 0 0 0 0 0 0 3.8517 -1.1721 -0.0891 H 0 0 0 0 0 0 4.4758 -2.5962 -0.7427 H 0 0 0 0 0 0 0.5232 -2.3463 0.2986 H 0 0 0 0 0 0 -0.3531 -0.1845 -0.3844 H 0 0 0 0 0 0 -0.5042 2.1466 0.4551 H 0 0 0 0 0 0 2.9441 1.4968 2.9436 H 0 0 0 0 0 0 3.1063 -0.8441 2.1215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03890714 > -50.5918 > 0.000115545 > 1 > ZINC03890714-807 $$$$ ZINC03890850 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.5192 -0.2686 -0.3745 C 0 0 0 0 0 0 3.0418 -0.0084 -0.1139 C 0 0 0 0 0 0 2.3621 -0.8876 0.4069 O 0 0 0 0 0 0 2.5908 1.2066 -0.4708 N 0 0 0 0 0 0 1.2793 1.7472 -0.3676 C 0 0 0 0 0 0 0.1128 0.9599 -0.2181 C 0 0 0 0 0 0 -1.1539 1.5706 -0.1451 C 0 0 0 0 0 0 -1.2789 2.9752 -0.2258 C 0 0 0 0 0 0 -0.1184 3.7579 -0.3838 C 0 0 0 0 0 0 1.1490 3.1490 -0.4587 C 0 0 0 0 0 0 -2.4746 3.5931 -0.1595 N 0 0 0 0 0 0 -3.6479 2.9659 -0.0398 N 0 0 0 0 0 0 -4.7996 3.5720 0.0274 C 0 0 0 0 0 0 -5.0814 5.0544 -0.0100 C 0 0 0 0 0 0 -6.2332 5.5999 0.0600 N 0 0 0 0 0 0 -7.3238 4.7298 0.1823 C 0 0 0 0 0 0 -7.3020 3.4327 0.2325 N 0 0 0 0 0 0 -6.0673 2.7618 0.1608 C 0 0 0 0 0 0 -5.9967 1.5321 0.2039 O 0 0 0 0 0 0 -8.5615 5.3045 0.2584 N 0 0 0 0 0 0 -3.9825 5.8806 -0.1313 O 0 0 0 0 0 0 5.1372 0.4203 0.2009 H 0 0 0 0 0 0 4.7816 -1.2855 -0.0805 H 0 0 0 0 0 0 4.7489 -0.1527 -1.4336 H 0 0 0 0 0 0 3.2924 1.8358 -0.8240 H 0 0 0 0 0 0 0.1592 -0.1172 -0.1640 H 0 0 0 0 0 0 -2.0280 0.9465 -0.0281 H 0 0 0 0 0 0 -0.1894 4.8332 -0.4504 H 0 0 0 0 0 0 2.0209 3.7742 -0.5803 H 0 0 0 0 0 0 -2.4690 4.6082 -0.2055 H 0 0 0 0 0 0 -8.7287 6.2970 0.2332 H 0 0 0 0 0 0 -9.3981 4.7479 0.3488 H 0 0 0 0 0 0 -4.3668 6.7434 -0.1303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03890850 > 32.2432 > 5.3013e-05 > 1 > ZINC03890850-808 $$$$ ZINC03890873 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.3550 -2.1931 -0.4151 C 0 0 0 0 0 0 1.4011 -0.7000 -0.6650 C 0 0 0 0 0 0 0.2348 -0.0130 -1.0575 C 0 0 0 0 0 0 0.2788 1.3742 -1.2975 C 0 0 0 0 0 0 1.4840 2.0918 -1.1380 C 0 0 0 0 0 0 2.6563 1.3932 -0.7633 C 0 0 0 0 0 0 2.6131 0.0055 -0.5240 C 0 0 0 0 0 0 1.5120 3.5695 -1.4071 C 0 0 0 0 0 0 0.7837 4.0715 -2.2615 O 0 0 0 0 0 0 2.3185 4.2708 -0.5976 N 0 0 0 0 0 0 2.5047 5.6159 -0.6647 N 0 0 0 0 0 0 3.2499 6.2544 0.1834 C 0 0 0 0 0 0 3.9723 5.4345 1.2475 C 0 0 0 0 0 0 3.3895 7.7408 0.1332 C 0 0 0 0 0 0 3.8746 8.5080 1.1597 C 0 0 0 0 0 0 3.9107 9.8881 1.1182 N 0 0 0 0 0 0 4.3031 10.4884 1.8280 H 0 0 0 0 0 0 3.4158 10.5771 0.0203 C 0 0 0 0 0 0 3.4433 11.7999 -0.0197 O 0 0 0 0 0 0 2.9012 9.8202 -1.0180 N 0 0 0 0 0 0 2.5472 10.3118 -1.8238 H 0 0 0 0 0 0 2.8428 8.4267 -1.0737 C 0 0 0 0 0 0 2.4014 7.9488 -2.1180 O 0 0 0 0 0 0 4.3036 8.0693 2.3557 O 0 0 0 0 0 0 1.5486 -2.7347 -1.3413 H 0 0 0 0 0 0 2.1034 -2.4897 0.3201 H 0 0 0 0 0 0 0.3768 -2.4943 -0.0391 H 0 0 0 0 0 0 -0.6973 -0.5451 -1.1830 H 0 0 0 0 0 0 -0.6176 1.8945 -1.6068 H 0 0 0 0 0 0 3.6007 1.9097 -0.6734 H 0 0 0 0 0 0 3.5159 -0.5171 -0.2419 H 0 0 0 0 0 0 2.8154 3.7850 0.1297 H 0 0 0 0 0 0 4.2155 4.4181 0.9419 H 0 0 0 0 0 0 4.9420 5.8709 1.4820 H 0 0 0 0 0 0 3.3866 5.3889 2.1659 H 0 0 0 0 0 0 4.3499 8.7957 2.9550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 36 1 0 0 0 M END > ZINC03890873 > 21.4859 > 0.000163912 > 1 > ZINC03890873-809 $$$$ ZINC03890968 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.7529 2.1354 -1.0210 C 0 0 0 0 0 0 -0.0837 1.3214 0.0540 C 0 0 0 0 0 0 2.6687 2.5953 1.1703 H 0 0 0 0 0 0 -0.4472 0.1367 0.6359 C 0 0 0 0 0 0 0.4974 -0.1936 1.5833 N 0 0 0 0 0 0 1.4886 0.7186 1.6413 N 0 0 0 0 0 0 1.1334 1.6092 0.7317 C 0 0 0 0 0 0 1.9548 2.6690 0.5582 O 0 0 0 0 0 0 -1.6549 -0.6619 0.3217 C 0 0 0 0 0 0 -2.6888 -0.1290 -0.0799 O 0 0 0 0 0 0 -1.5119 -1.9913 0.4478 N 0 0 0 0 0 0 -2.5085 -2.8859 0.2393 N 0 0 0 0 0 0 -2.2156 -4.1342 0.3304 C 0 0 0 0 0 0 -3.2186 -5.1901 0.1238 C 0 0 0 0 0 0 -4.5623 -4.8875 -0.1994 C 0 0 0 0 0 0 -5.4991 -5.9222 -0.3910 C 0 0 0 0 0 0 -5.1031 -7.2670 -0.2616 C 0 0 0 0 0 0 -3.7669 -7.5754 0.0599 C 0 0 0 0 0 0 -2.8307 -6.5416 0.2511 C 0 0 0 0 0 0 -3.3677 -8.8726 0.1890 O 0 0 0 0 0 0 -1.7164 2.5226 -0.6893 H 0 0 0 0 0 0 -0.1470 2.9930 -1.3144 H 0 0 0 0 0 0 -0.9346 1.5472 -1.9203 H 0 0 0 0 0 0 0.4506 -0.9757 2.2202 H 0 0 0 0 0 0 -0.6069 -2.3736 0.6669 H 0 0 0 0 0 0 -1.1962 -4.4441 0.5668 H 0 0 0 0 0 0 -4.8827 -3.8596 -0.3034 H 0 0 0 0 0 0 -6.5229 -5.6812 -0.6380 H 0 0 0 0 0 0 -5.8321 -8.0500 -0.4113 H 0 0 0 0 0 0 -1.8102 -6.7978 0.4967 H 0 0 0 0 0 0 -4.0562 -9.5024 0.0392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 4 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03890968 > -7.14155 > 6.7542e-05 > 1 > ZINC03890968-810 $$$$ ZINC03891442 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.9348 1.1541 0.7071 C 0 0 0 0 0 0 0.7439 -0.2027 0.3455 O 0 0 0 0 0 0 1.0954 -0.6200 -0.8865 C 0 0 0 0 0 0 1.5821 0.1407 -1.7323 O 0 0 0 0 0 0 0.8372 -2.0865 -1.1187 C 0 0 0 0 0 0 0.1290 -2.8217 -0.1313 C 0 0 0 0 0 0 -0.1636 -4.1868 -0.3014 C 0 0 0 0 0 0 0.2461 -4.8483 -1.4687 C 0 0 0 0 0 0 0.9505 -4.1441 -2.4593 C 0 0 0 0 0 0 1.2587 -2.7708 -2.3028 C 0 0 0 0 0 0 1.9542 -2.1357 -3.2751 N 0 0 0 0 0 0 2.1808 -2.6071 -4.5044 N 0 0 0 0 0 0 2.6203 -1.8525 -5.4658 C 0 0 0 0 0 0 2.8276 -0.4064 -5.5989 C 0 0 0 0 0 0 3.3081 -0.0026 -6.7203 N 0 0 0 0 0 0 3.4328 -1.1700 -7.4197 N 0 0 0 0 0 0 3.0521 -2.2922 -6.7904 C 0 0 0 0 0 0 3.0700 -3.4388 -7.2386 O 0 0 0 0 0 0 2.4942 0.4528 -4.5665 N 0 0 0 0 0 0 1.9887 1.4283 0.6456 H 0 0 0 0 0 0 0.3638 1.8148 0.0535 H 0 0 0 0 0 0 0.6000 1.3161 1.7316 H 0 0 0 0 0 0 -0.2128 -2.3493 0.7780 H 0 0 0 0 0 0 -0.7057 -4.7257 0.4628 H 0 0 0 0 0 0 0.0246 -5.8964 -1.6079 H 0 0 0 0 0 0 1.2613 -4.6792 -3.3456 H 0 0 0 0 0 0 2.3614 -1.2511 -2.9941 H 0 0 0 0 0 0 3.7897 -1.1450 -8.3635 H 0 0 0 0 0 0 1.8816 0.1991 -3.8015 H 0 0 0 0 0 0 2.5990 1.4495 -4.6632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03891442 > 82.3604 > 6.15239e-05 > 1 > ZINC03891442-811 $$$$ ZINC03891443 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.9004 -4.7052 -0.4287 C 0 0 0 0 0 0 -3.7871 -3.6050 -0.3190 O 0 0 0 0 0 0 -3.2835 -2.3547 -0.2522 C 0 0 0 0 0 0 -2.0723 -2.1328 -0.2833 O 0 0 0 0 0 0 -4.3408 -1.2864 -0.1382 C 0 0 0 0 0 0 -5.7055 -1.6813 -0.1131 C 0 0 0 0 0 0 -6.7434 -0.7391 -0.0085 C 0 0 0 0 0 0 -6.4377 0.6266 0.0738 C 0 0 0 0 0 0 -5.0963 1.0431 0.0511 C 0 0 0 0 0 0 -4.0339 0.1100 -0.0538 C 0 0 0 0 0 0 -2.7575 0.5681 -0.0712 N 0 0 0 0 0 0 -2.3885 1.8507 0.0029 N 0 0 0 0 0 0 -1.1301 2.1626 -0.0238 C 0 0 0 0 0 0 -0.5741 3.4965 0.0467 C 0 0 0 0 0 0 0.7065 3.5925 0.0043 N 0 0 0 0 0 0 1.0858 2.2799 -0.1006 N 0 0 0 0 0 0 0.0982 1.3697 -0.1254 C 0 0 0 0 0 0 0.2068 0.1464 -0.2138 O 0 0 0 0 0 0 -1.4547 4.5548 0.1533 N 0 0 0 0 0 0 -3.4654 -5.6360 -0.4711 H 0 0 0 0 0 0 -2.2981 -4.6296 -1.3350 H 0 0 0 0 0 0 -2.2304 -4.7512 0.4310 H 0 0 0 0 0 0 -5.9862 -2.7224 -0.1740 H 0 0 0 0 0 0 -7.7734 -1.0660 0.0084 H 0 0 0 0 0 0 -7.2292 1.3569 0.1543 H 0 0 0 0 0 0 -4.8949 2.1013 0.1162 H 0 0 0 0 0 0 -2.0306 -0.1536 -0.1487 H 0 0 0 0 0 0 2.0677 2.0523 -0.1539 H 0 0 0 0 0 0 -1.1635 5.5167 0.2083 H 0 0 0 0 0 0 -2.4536 4.4084 0.1815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03891443 > 77.2598 > 8.68266e-05 > 1 > ZINC03891443-812 $$$$ ZINC03891761 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.6536 -0.3103 -0.9903 C 0 0 0 0 0 0 -2.3665 0.8132 0.0050 C 0 0 0 0 0 0 -3.1988 0.9766 0.9832 N 0 0 0 0 0 0 -4.2672 0.1507 1.1764 N 0 0 0 0 0 0 -5.2137 0.3282 2.1245 C 0 0 0 0 0 0 -6.4904 -0.6890 2.3468 S 0 0 0 0 0 0 -5.0119 1.4268 2.8689 N 0 0 0 0 0 0 -1.1978 1.7343 -0.0338 C 0 0 0 0 0 0 -1.1760 2.9882 0.5013 C 0 0 0 0 0 0 -0.0283 3.8797 0.2845 C 0 0 0 0 0 0 0.1102 5.1442 0.9067 C 0 0 0 0 0 0 1.2360 5.9469 0.6386 C 0 0 0 0 0 0 2.2313 5.4916 -0.2457 C 0 0 0 0 0 0 2.1033 4.2291 -0.8543 C 0 0 0 0 0 0 0.9794 3.4210 -0.5895 C 0 0 0 0 0 0 0.9103 2.1817 -1.1802 O 0 0 0 0 0 0 -0.0646 1.2603 -0.9149 C 0 0 0 0 0 0 0.0718 0.1187 -1.3542 O 0 0 0 0 0 0 -2.1963 3.5568 1.1699 O 0 0 0 0 0 0 -2.1790 -1.2403 -0.6762 H 0 0 0 0 0 0 -3.7159 -0.4990 -1.1406 H 0 0 0 0 0 0 -2.2914 -0.0612 -1.9871 H 0 0 0 0 0 0 -4.3430 -0.6500 0.5632 H 0 0 0 0 0 0 -4.2041 1.9957 2.6544 H 0 0 0 0 0 0 -5.6624 1.6476 3.6058 H 0 0 0 0 0 0 -0.6279 5.5176 1.5998 H 0 0 0 0 0 0 1.3391 6.9120 1.1144 H 0 0 0 0 0 0 3.0970 6.1051 -0.4511 H 0 0 0 0 0 0 2.8735 3.8733 -1.5234 H 0 0 0 0 0 0 -1.9844 4.4699 1.2852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 M END > ZINC03891761 > 1.15374 > 0.000160323 > 1 > ZINC03891761-813 $$$$ ZINC03891793 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.1285 1.3889 -0.5378 C 0 0 0 0 0 0 0.1884 -0.0051 -0.7261 C 0 0 0 0 0 0 1.3382 -0.7187 -0.3385 C 0 0 0 0 0 0 2.4245 -0.0355 0.2357 C 0 0 0 0 0 0 2.3665 1.3589 0.4208 C 0 0 0 0 0 0 1.2162 2.0864 0.0337 C 0 0 0 0 0 0 1.1225 3.6038 0.2178 C 0 0 2 0 0 0 1.4857 4.4020 -1.0568 C 0 0 1 0 0 0 2.9700 4.3604 -1.4038 C 0 0 0 0 0 0 4.1392 4.5797 -0.0465 S 0 0 0 0 0 0 3.1269 4.5860 1.4138 C 0 0 0 0 0 0 1.8546 4.1293 1.4458 C 0 0 0 0 0 0 1.0805 4.1797 2.6460 C 0 0 0 0 0 0 0.4654 4.2586 3.6226 N 0 0 0 0 0 0 3.8312 5.0855 2.4978 N 0 0 0 0 0 0 3.4132 4.2248 -2.5781 N 0 0 0 0 0 0 0.6061 4.0705 -2.1940 C 0 0 0 0 0 0 -0.1036 3.8151 -3.0742 N 0 0 0 0 0 0 1.4098 -2.0680 -0.5155 O 0 0 0 0 0 0 -0.7620 1.9174 -0.8488 H 0 0 0 0 0 0 -0.6537 -0.5138 -1.1719 H 0 0 0 0 0 0 3.3067 -0.5845 0.5320 H 0 0 0 0 0 0 3.2212 1.8496 0.8608 H 0 0 0 0 0 0 0.0675 3.8094 0.4090 H 0 0 0 0 0 0 3.4521 5.1279 3.4372 H 0 0 0 0 0 0 4.8002 5.3683 2.4189 H 0 0 0 0 0 0 4.4226 4.2280 -2.6338 H 0 0 0 0 0 0 1.2591 5.4489 -0.8566 H 0 0 0 0 0 0 0.6507 -2.4340 -0.9420 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 17 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 3 0 0 0 19 29 1 0 0 0 M END > ZINC03891793 > 7_S_12_6_8_24 > 8_R_9_17_7_28 > 44.5276 > 0.000108584 > 1 > 7_S_12_6_8_24 > 8_R_9_17_7_28 > 7_S_12_6_8_24 > 8_R_9_17_7_28 > ZINC03891793-814 $$$$ ZINC03891909 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.3017 3.0260 8.1957 C 0 0 0 0 0 0 4.4037 3.2680 6.7211 C 0 0 0 0 0 0 5.5815 3.4119 5.9296 C 0 0 0 0 0 0 5.0858 3.6078 4.6741 C 0 0 0 0 0 0 3.7122 3.5958 4.7451 N 0 0 0 0 0 0 3.0694 3.7859 3.9895 H 0 0 0 0 0 0 3.2876 3.3766 6.0060 N 0 0 0 0 0 0 5.9010 3.7994 3.4538 C 0 0 0 0 0 0 7.0720 4.1702 3.5263 O 0 0 0 0 0 0 5.2975 3.4675 2.3025 N 0 0 0 0 0 0 5.8542 3.5953 1.0704 N 0 0 0 0 0 0 5.2515 3.1063 0.0387 C 0 0 0 0 0 0 4.0493 2.2411 0.0528 C 0 0 0 0 0 0 3.9722 1.1362 0.9344 C 0 0 0 0 0 0 2.8376 0.3029 0.9510 C 0 0 0 0 0 0 1.7691 0.5595 0.0724 C 0 0 0 0 0 0 1.8420 1.6423 -0.8240 C 0 0 0 0 0 0 2.9768 2.4804 -0.8442 C 0 0 0 0 0 0 3.0148 3.5236 -1.7291 O 0 0 0 0 0 0 0.6619 -0.2358 0.0763 O 0 0 0 0 0 0 3.7687 2.0982 8.4029 H 0 0 0 0 0 0 5.2880 2.9543 8.6533 H 0 0 0 0 0 0 3.7642 3.8370 8.6869 H 0 0 0 0 0 0 6.6207 3.3770 6.2235 H 0 0 0 0 0 0 4.3720 3.0735 2.3223 H 0 0 0 0 0 0 5.6561 3.3550 -0.9433 H 0 0 0 0 0 0 4.7976 0.9107 1.5951 H 0 0 0 0 0 0 2.8035 -0.5332 1.6348 H 0 0 0 0 0 0 1.0153 1.8195 -1.4962 H 0 0 0 0 0 0 2.2563 3.5840 -2.2907 H 0 0 0 0 0 0 0.6923 -0.9508 0.6942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03891909 > 27.1536 > 0.000112207 > 1 > ZINC03891909-815 $$$$ ZINC03891935 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.8902 1.7297 0.5074 C 0 0 0 0 0 0 -2.6273 0.9253 0.4126 C 0 0 0 0 0 0 -2.6734 -0.2388 -0.1380 N 0 0 0 0 0 0 -1.5406 -0.9834 -0.1858 N 0 0 0 0 0 0 -1.4264 -2.1671 -0.8031 C 0 0 0 0 0 0 -2.3625 -2.7588 -1.3386 O 0 0 0 0 0 0 -0.0644 -2.7923 -0.7342 C 0 0 0 0 0 0 1.1049 -1.9912 -0.7102 C 0 0 0 0 0 0 2.3695 -2.6021 -0.6576 C 0 0 0 0 0 0 2.4767 -3.9997 -0.6433 C 0 0 0 0 0 0 1.3285 -4.8052 -0.6860 C 0 0 0 0 0 0 0.0560 -4.2027 -0.7346 C 0 0 0 0 0 0 1.4844 -6.1628 -0.6803 O 0 0 0 0 0 0 3.6973 -4.5975 -0.5941 O 0 0 0 0 0 0 3.5161 -1.8743 -0.6226 O 0 0 0 0 0 0 -1.3777 1.5081 0.9313 C 0 0 0 0 0 0 -0.3653 1.9559 0.0588 C 0 0 0 0 0 0 0.8123 2.4937 0.6060 C 0 0 0 0 0 0 0.9265 2.5822 2.0040 C 0 0 0 0 0 0 -0.0439 2.1748 2.8445 N 0 0 0 0 0 0 -1.1711 1.6570 2.3173 C 0 0 0 0 0 0 -3.7902 2.6704 -0.0342 H 0 0 0 0 0 0 -4.7402 1.1920 0.0841 H 0 0 0 0 0 0 -4.1288 1.9602 1.5457 H 0 0 0 0 0 0 -0.7397 -0.5859 0.2801 H 0 0 0 0 0 0 1.0504 -0.9131 -0.7414 H 0 0 0 0 0 0 -0.8382 -4.8094 -0.7727 H 0 0 0 0 0 0 0.6630 -6.6281 -0.7443 H 0 0 0 0 0 0 3.5122 -5.5305 -0.6010 H 0 0 0 0 0 0 4.2233 -2.5105 -0.5974 H 0 0 0 0 0 0 -0.4832 1.8768 -1.0128 H 0 0 0 0 0 0 1.6154 2.8362 -0.0305 H 0 0 0 0 0 0 1.8171 2.9914 2.4579 H 0 0 0 0 0 0 -1.9226 1.3393 3.0259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC03891935 > -52.2597 > 0.000122174 > 1 > ZINC03891935-816 $$$$ ZINC03892024 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -7.8673 0.7593 -0.2569 C 0 0 0 0 0 0 -8.8745 1.4364 0.4562 C 0 0 0 0 0 0 -8.7472 1.6195 1.8465 C 0 0 0 0 0 0 -7.6112 1.1373 2.5250 C 0 0 0 0 0 0 -6.5833 0.4772 1.8133 C 0 0 0 0 0 0 -6.7299 0.2764 0.4196 C 0 0 0 0 0 0 -5.4039 -0.0242 2.5473 C 0 0 0 0 0 0 -4.1700 0.0777 2.1819 N 0 0 0 0 0 0 -3.8384 0.8098 1.0888 N 0 0 0 0 0 0 -2.5792 0.9946 0.6635 C 0 0 0 0 0 0 -1.5902 0.5136 1.2149 O 0 0 0 0 0 0 -2.3891 1.8867 -0.5556 C 0 0 0 0 0 0 -2.5013 3.2767 -0.1693 N 0 0 0 0 0 0 -1.7591 4.0357 0.6460 C 0 0 0 0 0 0 -2.2218 5.2703 0.7094 N 0 0 0 0 0 0 -3.3254 5.2425 -0.1273 N 0 0 0 0 0 0 -3.4962 4.0613 -0.6522 N 0 0 0 0 0 0 -0.6594 3.5477 1.3250 N 0 0 0 0 0 0 -7.5143 1.3209 3.8639 F 0 0 0 0 0 0 -7.9726 0.6032 -1.3217 H 0 0 0 0 0 0 -9.7491 1.8073 -0.0595 H 0 0 0 0 0 0 -9.5214 2.1304 2.4001 H 0 0 0 0 0 0 -5.9786 -0.2676 -0.1351 H 0 0 0 0 0 0 -5.6025 -0.5178 3.4996 H 0 0 0 0 0 0 -4.6056 1.2765 0.6259 H 0 0 0 0 0 0 -3.1255 1.6512 -1.3241 H 0 0 0 0 0 0 -1.4000 1.7257 -0.9850 H 0 0 0 0 0 0 -0.2443 4.1289 2.0364 H 0 0 0 0 0 0 -0.5296 2.5471 1.4260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03892024 > -10.3711 > 0.000115261 > 1 > ZINC03892024-817 $$$$ ZINC03892130 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.7870 0.1404 -3.0611 C 0 0 0 0 0 0 3.0607 -0.4591 -2.0131 C 0 0 0 0 0 0 2.9136 -1.8660 -1.9345 C 0 0 0 0 0 0 3.4980 -2.6571 -2.9568 C 0 0 0 0 0 0 4.2464 -2.0575 -3.9871 C 0 0 0 0 0 0 4.3854 -0.6609 -4.0497 C 0 0 0 0 0 0 4.8568 -2.8539 -4.9111 O 0 0 0 0 0 0 3.3506 -4.0150 -3.0113 O 0 0 0 0 0 0 2.1201 -2.5023 -0.8436 C 0 0 0 0 0 0 2.0047 -2.1772 0.3871 N 0 0 0 0 0 0 2.7905 -1.1857 0.9768 C 0 0 0 0 0 0 2.1593 -0.0767 1.5745 C 0 0 0 0 0 0 2.9250 0.9366 2.1836 C 0 0 0 0 0 0 4.3336 0.8537 2.2096 C 0 0 0 0 0 0 4.9651 -0.2790 1.6456 C 0 0 0 0 0 0 4.1987 -1.2915 1.0353 C 0 0 0 0 0 0 5.1311 1.9375 2.8741 C 0 0 0 0 0 0 4.6853 2.6044 3.7997 O 0 0 0 0 0 0 6.3244 2.1894 2.3520 N 0 0 0 0 0 0 3.8857 1.2156 -3.1036 H 0 0 0 0 0 0 2.6005 0.1759 -1.2700 H 0 0 0 0 0 0 4.9539 -0.2065 -4.8483 H 0 0 0 0 0 0 5.2571 -3.6065 -4.4995 H 0 0 0 0 0 0 3.3688 -4.3025 -3.9137 H 0 0 0 0 0 0 1.5549 -3.3783 -1.1725 H 0 0 0 0 0 0 1.0816 -0.0002 1.5656 H 0 0 0 0 0 0 2.4285 1.7823 2.6387 H 0 0 0 0 0 0 6.0377 -0.3920 1.6917 H 0 0 0 0 0 0 4.6947 -2.1551 0.6165 H 0 0 0 0 0 0 6.6382 1.6696 1.5510 H 0 0 0 0 0 0 6.8676 2.9320 2.7599 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03892130 > -14.8591 > 0.000126971 > 1 > ZINC03892130-818 $$$$ ZINC03892134 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.7296 2.1507 -1.0012 C 0 0 0 0 0 0 -0.0644 1.3217 0.0649 C 0 0 0 0 0 0 2.7009 2.5663 1.1850 H 0 0 0 0 0 0 -0.4360 0.1353 0.6377 C 0 0 0 0 0 0 0.5081 -0.2110 1.5798 N 0 0 0 0 0 0 1.5071 0.6921 1.6422 N 0 0 0 0 0 0 1.1570 1.5937 0.7414 C 0 0 0 0 0 0 1.9867 2.6479 0.5742 O 0 0 0 0 0 0 -1.6505 -0.6503 0.3183 C 0 0 0 0 0 0 -2.6835 -0.1088 -0.0734 O 0 0 0 0 0 0 -1.5214 -1.9826 0.4246 N 0 0 0 0 0 0 -2.5311 -2.8566 0.1944 N 0 0 0 0 0 0 -2.2669 -4.1131 0.2579 C 0 0 0 0 0 0 -3.2813 -5.1641 0.0245 C 0 0 0 0 0 0 -2.8578 -6.5068 0.1528 C 0 0 0 0 0 0 -3.7548 -7.5726 -0.0499 C 0 0 0 0 0 0 -5.0936 -7.3108 -0.3856 C 0 0 0 0 0 0 -5.5328 -5.9799 -0.5186 C 0 0 0 0 0 0 -4.6405 -4.9070 -0.3175 C 0 0 0 0 0 0 -5.1383 -3.6418 -0.4662 O 0 0 0 0 0 0 -5.9522 -8.3523 -0.5790 O 0 0 0 0 0 0 -1.6906 2.5402 -0.6650 H 0 0 0 0 0 0 -0.1189 3.0080 -1.2859 H 0 0 0 0 0 0 -0.9150 1.5734 -1.9068 H 0 0 0 0 0 0 0.4572 -0.9967 2.2119 H 0 0 0 0 0 0 -0.6203 -2.3786 0.6379 H 0 0 0 0 0 0 -1.2529 -4.4411 0.4931 H 0 0 0 0 0 0 -1.8343 -6.7370 0.4098 H 0 0 0 0 0 0 -3.4163 -8.5939 0.0520 H 0 0 0 0 0 0 -6.5591 -5.7642 -0.7772 H 0 0 0 0 0 0 -4.4744 -2.9733 -0.3246 H 0 0 0 0 0 0 -6.8309 -8.0863 -0.8048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 4 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03892134 > 0.033816 > 9.09751e-05 > 1 > ZINC03892134-819 $$$$ ZINC03892747 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.6837 7.9558 -0.5508 C 0 0 0 0 0 0 2.0796 7.7666 0.0153 C 0 0 0 0 0 0 2.5901 6.6526 0.5923 C 0 0 0 0 0 0 1.8007 5.4272 0.6885 C 0 0 0 0 0 0 1.2418 4.7130 -0.3104 C 0 0 0 0 0 0 0.5219 3.5586 0.2060 C 0 0 0 0 0 0 -0.2126 2.5485 -0.4421 C 0 0 0 0 0 0 -0.8048 1.5454 0.3594 C 0 0 0 0 0 0 -0.6592 1.5627 1.7690 C 0 0 0 0 0 0 0.0821 2.5852 2.4039 C 0 0 0 0 0 0 0.6623 3.5746 1.5917 C 0 0 0 0 0 0 1.4804 4.7424 1.9627 C 0 0 0 0 0 0 1.8579 5.0559 3.0921 O 0 0 0 0 0 0 1.3034 4.9443 -1.6300 O 0 0 0 0 0 0 3.8873 6.6337 1.1002 N 0 0 0 0 0 0 4.7424 7.7457 1.0924 N 0 0 0 0 0 0 5.6590 8.0490 0.1492 C 0 0 0 0 0 0 6.7353 9.2892 0.2652 S 0 0 0 0 0 0 5.5884 7.2286 -0.9091 N 0 0 0 0 0 0 -0.0000 7.1508 -0.2862 H 0 0 0 0 0 0 0.2577 8.8841 -0.1700 H 0 0 0 0 0 0 0.7299 8.0252 -1.6377 H 0 0 0 0 0 0 2.6947 8.6505 -0.0777 H 0 0 0 0 0 0 -0.3269 2.5308 -1.5157 H 0 0 0 0 0 0 -1.3760 0.7555 -0.1073 H 0 0 0 0 0 0 -1.1193 0.7873 2.3652 H 0 0 0 0 0 0 0.2020 2.6116 3.4779 H 0 0 0 0 0 0 0.7891 4.2788 -2.0602 H 0 0 0 0 0 0 4.1795 5.8560 1.6804 H 0 0 0 0 0 0 4.6982 8.3250 1.9231 H 0 0 0 0 0 0 4.8480 6.5432 -0.9292 H 0 0 0 0 0 0 6.2174 7.3777 -1.6825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03892747 > 11.5686 > 4.63507e-05 > 1 > ZINC03892747-820 $$$$ ZINC03892992 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5776 10.0731 2.5994 C 0 0 0 0 0 0 0.6166 10.7365 2.9768 C 0 0 0 0 0 0 1.6542 10.0358 3.6324 C 0 0 0 0 0 0 1.4525 8.6690 3.8909 C 0 0 0 0 0 0 0.2873 8.0109 3.5250 C 0 0 0 0 0 0 -0.7535 8.6967 2.8718 C 0 0 0 0 0 0 0.3958 6.6084 3.9352 C 0 0 0 0 0 0 -0.5192 5.7319 3.7431 N 0 0 0 0 0 0 -0.2695 4.4159 4.2365 N 0 0 0 0 0 0 -0.3913 3.5343 3.3025 C 0 0 0 0 0 0 -0.1677 2.2092 3.6004 N 0 0 0 0 0 0 -0.2902 1.3015 2.6314 C 0 0 0 0 0 0 -0.0994 0.1008 2.8035 O 0 0 0 0 0 0 -0.7040 1.8721 1.2775 C 0 0 1 0 0 0 -1.6982 1.4884 1.0483 H 0 0 0 0 0 0 -0.8118 3.6513 1.5393 S 0 0 0 0 0 0 0.2856 1.4951 0.1575 C 0 0 0 0 0 0 -0.1986 1.9030 -1.2404 C 0 0 0 0 0 0 0.7576 1.4972 -2.1964 O 0 0 0 0 0 0 1.7864 6.5323 4.5796 C 0 0 0 0 0 0 2.3468 5.5415 5.0480 O 0 0 0 0 0 0 2.3134 7.7641 4.5155 N 0 0 0 0 0 0 -1.3620 10.6235 2.0993 H 0 0 0 0 0 0 0.7346 11.7889 2.7612 H 0 0 0 0 0 0 2.5661 10.5382 3.9217 H 0 0 0 0 0 0 -1.6597 8.1793 2.5902 H 0 0 0 0 0 0 0.1070 1.9362 4.5294 H 0 0 0 0 0 0 0.4490 0.4158 0.1692 H 0 0 0 0 0 0 1.2579 1.9474 0.3586 H 0 0 0 0 0 0 -1.1580 1.4356 -1.4672 H 0 0 0 0 0 0 -0.3352 2.9833 -1.3074 H 0 0 0 0 0 0 0.4607 1.7443 -3.0603 H 0 0 0 0 0 0 3.2281 8.0036 4.8615 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 M END > ZINC03892992 > 14_S_16_12_17_15 > 27.5403 > 0.000136545 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03892992-821 $$$$ ZINC03892993 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.4096 3.3936 -0.1865 C 0 0 0 0 0 0 -2.7876 3.6509 0.0605 C 0 0 0 0 0 0 -3.4063 2.4332 0.1191 C 0 0 0 0 0 0 -2.4826 1.4429 -0.0559 O 0 0 0 0 0 0 -1.2730 2.0354 -0.2526 C 0 0 0 0 0 0 -0.1374 1.1890 -0.4389 C 0 0 0 0 0 0 0.0176 -0.1272 -0.1891 C 0 0 0 0 0 0 1.2582 -0.8504 -0.4746 C 0 0 0 0 0 0 2.2732 -0.3771 -0.9795 O 0 0 0 0 0 0 1.1799 -2.1315 -0.1082 N 0 0 0 0 0 0 0.0403 -2.5155 0.4375 C 0 0 0 0 0 0 -0.1590 -3.6542 0.8475 O 0 0 0 0 0 0 -1.1399 -1.2492 0.5457 S 0 0 0 0 0 0 -4.8031 2.1016 0.3388 C 0 0 0 0 0 0 -5.3958 0.9751 0.1220 N 0 0 0 0 0 0 -4.6944 -0.0602 -0.4205 N 0 0 0 0 0 0 -5.2101 -1.2559 -0.7840 C 0 0 0 0 0 0 -4.3355 -2.4490 -1.5104 S 0 0 0 0 0 0 -6.5153 -1.3767 -0.4974 N 0 0 0 0 0 0 -0.6124 4.1152 -0.2948 H 0 0 0 0 0 0 -3.2682 4.6119 0.1738 H 0 0 0 0 0 0 0.7082 1.6955 -0.8847 H 0 0 0 0 0 0 1.9454 -2.7699 -0.2329 H 0 0 0 0 0 0 -5.4102 2.9236 0.7191 H 0 0 0 0 0 0 -3.7091 0.1135 -0.5899 H 0 0 0 0 0 0 -6.9746 -0.5965 -0.0531 H 0 0 0 0 0 0 -6.9883 -2.2360 -0.7287 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M END > ZINC03892993 > -54.6876 > 0.000109799 > 1 > ZINC03892993-822 $$$$ ZINC03892994 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.4237 3.4367 0.0273 C 0 0 0 0 0 0 -2.8173 3.7271 0.0366 C 0 0 0 0 0 0 -3.4597 2.5206 0.0328 C 0 0 0 0 0 0 -2.5474 1.5085 0.0218 O 0 0 0 0 0 0 -1.3089 2.0740 0.0185 C 0 0 0 0 0 0 -0.1752 1.2037 0.0072 C 0 0 0 0 0 0 -0.1083 -0.1435 -0.0013 C 0 0 0 0 0 0 1.1595 -0.8763 -0.0125 C 0 0 0 0 0 0 2.2836 -0.3816 -0.0156 O 0 0 0 0 0 0 0.9677 -2.1974 -0.0194 N 0 0 0 0 0 0 -0.2880 -2.6055 -0.0150 C 0 0 0 0 0 0 -0.6153 -3.7877 -0.0203 O 0 0 0 0 0 0 -1.4411 -1.3115 -0.0010 S 0 0 0 0 0 0 -4.8624 2.1912 0.0385 C 0 0 0 0 0 0 -5.2822 0.9768 0.0334 N 0 0 0 0 0 0 -6.6307 0.7907 0.0396 N 0 0 0 0 0 0 -7.2476 -0.4132 0.0358 C 0 0 0 0 0 0 -8.8844 -0.6018 0.0435 S 0 0 0 0 0 0 -6.3911 -1.4465 0.0249 N 0 0 0 0 0 0 -0.6034 4.1402 0.0271 H 0 0 0 0 0 0 -3.2896 4.6986 0.0450 H 0 0 0 0 0 0 0.7698 1.7302 0.0052 H 0 0 0 0 0 0 1.7353 -2.8458 -0.0274 H 0 0 0 0 0 0 -5.5600 3.0303 0.0473 H 0 0 0 0 0 0 -7.2109 1.6195 0.0477 H 0 0 0 0 0 0 -5.4034 -1.2395 0.0208 H 0 0 0 0 0 0 -6.7554 -2.3862 0.0213 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M END > ZINC03892994 > -55.7031 > 4.42702e-05 > 1 > ZINC03892994-823 $$$$ ZINC03893726 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.0138 4.1423 0.0013 C 0 0 0 0 0 0 -3.7243 3.3475 -0.0072 C 0 0 0 0 0 0 -3.7612 1.9396 -0.0086 C 0 0 0 0 0 0 -2.5622 1.2012 -0.0137 C 0 0 0 0 0 0 -1.3091 1.8566 -0.0161 C 0 0 0 0 0 0 -1.2823 3.2735 -0.0125 C 0 0 0 0 0 0 -2.4822 4.0116 -0.0074 C 0 0 0 0 0 0 -0.0630 1.0344 -0.0216 C 0 0 0 0 0 0 -0.0780 -0.1968 -0.0230 O 0 0 0 0 0 0 1.2711 1.7903 -0.0256 C 0 0 0 0 0 0 2.7214 0.6852 -0.0341 S 0 0 0 0 0 0 4.1474 1.8226 -0.0376 C 0 0 0 0 0 0 5.4032 1.4967 -0.0434 N 0 0 0 0 0 0 6.3745 2.4960 -0.0454 C 0 0 0 0 0 0 6.0525 3.8088 -0.0413 C 0 0 0 0 0 0 4.6438 4.1998 -0.0348 C 0 0 0 0 0 0 3.7733 3.1716 -0.0333 N 0 0 0 0 0 0 4.2352 5.3581 -0.0307 O 0 0 0 0 0 0 7.6537 1.9863 -0.0516 N 0 0 0 0 0 0 -5.3334 4.3295 1.0267 H 0 0 0 0 0 0 -4.8843 5.1022 -0.4994 H 0 0 0 0 0 0 -5.8084 3.6006 -0.5127 H 0 0 0 0 0 0 -4.7079 1.4182 -0.0052 H 0 0 0 0 0 0 -2.6107 0.1205 -0.0153 H 0 0 0 0 0 0 -0.3543 3.8246 -0.0129 H 0 0 0 0 0 0 -2.4455 5.0919 -0.0030 H 0 0 0 0 0 0 1.3042 2.4268 -0.9095 H 0 0 0 0 0 0 1.3117 2.4230 0.8607 H 0 0 0 0 0 0 6.8134 4.5750 -0.0429 H 0 0 0 0 0 0 2.8048 3.4272 -0.0289 H 0 0 0 0 0 0 8.4795 2.5674 -0.0538 H 0 0 0 0 0 0 7.8113 0.9882 -0.0544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03893726 > -8.71557 > 8.20399e-05 > 1 > ZINC03893726-824 $$$$ ZINC03893727 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.9313 5.4484 0.0080 C 0 0 0 0 0 0 -4.9279 4.0284 0.0043 O 0 0 0 0 0 0 -3.7128 3.3800 -0.0023 C 0 0 0 0 0 0 -3.7409 1.9728 -0.0058 C 0 0 0 0 0 0 -2.5470 1.2263 -0.0126 C 0 0 0 0 0 0 -1.2912 1.8739 -0.0160 C 0 0 0 0 0 0 -1.2605 3.2898 -0.0124 C 0 0 0 0 0 0 -2.4571 4.0345 -0.0057 C 0 0 0 0 0 0 -0.0485 1.0454 -0.0232 C 0 0 0 0 0 0 -0.0703 -0.1854 -0.0262 O 0 0 0 0 0 0 1.2895 1.7946 -0.0266 C 0 0 0 0 0 0 2.7342 0.6822 -0.0353 S 0 0 0 0 0 0 4.1659 1.8125 -0.0382 C 0 0 0 0 0 0 5.4202 1.4809 -0.0441 N 0 0 0 0 0 0 6.3960 2.4759 -0.0455 C 0 0 0 0 0 0 6.0799 3.7902 -0.0408 C 0 0 0 0 0 0 4.6730 4.1875 -0.0341 C 0 0 0 0 0 0 3.7980 3.1632 -0.0332 N 0 0 0 0 0 0 4.2689 5.3474 -0.0295 O 0 0 0 0 0 0 7.6729 1.9605 -0.0520 N 0 0 0 0 0 0 -5.9612 5.8053 0.0130 H 0 0 0 0 0 0 -4.4407 5.8460 0.8974 H 0 0 0 0 0 0 -4.4479 5.8506 -0.8833 H 0 0 0 0 0 0 -4.6922 1.4605 -0.0033 H 0 0 0 0 0 0 -2.6035 0.1461 -0.0152 H 0 0 0 0 0 0 -0.3301 3.8366 -0.0148 H 0 0 0 0 0 0 -2.3856 5.1115 -0.0032 H 0 0 0 0 0 0 1.3262 2.4312 -0.9103 H 0 0 0 0 0 0 1.3334 2.4266 0.8600 H 0 0 0 0 0 0 6.8443 4.5529 -0.0419 H 0 0 0 0 0 0 2.8309 3.4233 -0.0286 H 0 0 0 0 0 0 8.5013 2.5377 -0.0538 H 0 0 0 0 0 0 7.8260 0.9616 -0.0552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03893727 > -5.89791 > 6.1153e-05 > 1 > ZINC03893727-825 $$$$ ZINC03897869 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.8142 -0.7633 0.0664 C 0 0 0 0 0 0 -0.3039 0.0785 -0.0854 C 0 0 0 0 0 0 -0.1366 1.4765 -0.1124 C 0 0 0 0 0 0 1.1521 2.0393 0.0131 C 0 0 0 0 0 0 2.2712 1.1903 0.1602 C 0 0 0 0 0 0 2.1017 -0.2071 0.1885 C 0 0 0 0 0 0 1.3355 3.5521 -0.0150 C 0 0 1 0 0 0 0.3456 4.0106 -0.0129 H 0 0 0 0 0 0 2.0502 4.1081 1.2039 C 0 0 0 0 0 0 3.0454 5.0295 1.1140 C 0 0 0 0 0 0 3.6658 5.5520 2.3343 C 0 0 0 0 0 0 4.5714 6.3817 2.3808 O 0 0 0 0 0 0 3.1513 5.0342 3.5227 N 0 0 0 0 0 0 3.5562 5.3700 4.3820 H 0 0 0 0 0 0 2.1355 4.0946 3.6160 C 0 0 0 0 0 0 1.7360 3.6783 4.6949 O 0 0 0 0 0 0 1.5915 3.6446 2.4217 N 0 0 0 0 0 0 0.8762 2.9318 2.4806 H 0 0 0 0 0 0 3.4975 5.4901 -0.0994 O 0 0 0 0 0 0 2.9938 4.9735 -1.2679 C 0 0 0 0 0 0 1.9994 4.0559 -1.2856 C 0 0 0 0 0 0 1.4946 3.5282 -2.5131 C 0 0 0 0 0 0 1.0904 3.1459 -3.5290 N 0 0 0 0 0 0 3.6300 5.4996 -2.3752 N 0 0 0 0 0 0 0.6848 -1.8360 0.0848 H 0 0 0 0 0 0 -1.2910 -0.3498 -0.1857 H 0 0 0 0 0 0 -1.0052 2.1078 -0.2364 H 0 0 0 0 0 0 3.2649 1.6054 0.2545 H 0 0 0 0 0 0 2.9601 -0.8537 0.3020 H 0 0 0 0 0 0 4.3772 6.1747 -2.2740 H 0 0 0 0 0 0 3.4146 5.2300 -3.3272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC03897869 > 7_R_9_21_4_8 > -10.5443 > 0.000165637 > 1 > 7_R_9_21_4_8 > 7_R_9_21_4_8 > ZINC03897869-826 $$$$ ZINC03898810 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.1466 6.1772 -0.7132 C 0 0 0 0 0 0 -0.1007 5.5243 0.1619 C 0 0 0 0 0 0 0.2494 6.3084 1.1320 N 0 0 0 0 0 0 0.9965 5.8503 2.1748 N 0 0 0 0 0 0 1.5272 6.6121 3.1560 C 0 0 0 0 0 0 2.4829 6.0114 4.3547 S 0 0 0 0 0 0 1.2048 7.9109 3.0559 N 0 0 0 0 0 0 0.4577 4.1641 -0.0429 C 0 0 0 0 0 0 1.7585 3.8672 0.1810 C 0 0 0 0 0 0 2.3251 2.5918 -0.2329 C 0 0 0 0 0 0 3.6451 2.2155 0.0864 C 0 0 0 0 0 0 4.1522 0.9622 -0.3302 C 0 0 0 0 0 0 3.3082 0.0969 -1.0663 C 0 0 0 0 0 0 1.9870 0.4754 -1.3793 C 0 0 0 0 0 0 1.4902 1.7253 -0.9627 C 0 0 0 0 0 0 0.1954 2.0746 -1.2759 O 0 0 0 0 0 0 -0.4051 3.2397 -0.8652 C 0 0 0 0 0 0 -1.5899 3.4312 -1.1331 O 0 0 0 0 0 0 5.5374 0.5651 -0.0038 N 0 3 0 0 0 0 5.9226 -0.5409 -0.3685 O 0 0 0 0 0 0 6.2370 1.3621 0.6123 O 0 5 0 0 0 0 -2.1495 5.8738 -0.4116 H 0 0 0 0 0 0 -1.1050 7.2661 -0.6581 H 0 0 0 0 0 0 -1.0083 5.9132 -1.7618 H 0 0 0 0 0 0 1.1785 4.8539 2.1876 H 0 0 0 0 0 0 0.6079 8.1997 2.2965 H 0 0 0 0 0 0 1.5547 8.5529 3.7505 H 0 0 0 0 0 0 2.4488 4.5814 0.6063 H 0 0 0 0 0 0 4.2741 2.8877 0.6531 H 0 0 0 0 0 0 3.6746 -0.8658 -1.3937 H 0 0 0 0 0 0 1.3517 -0.1953 -1.9400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03898810 > -5.67826 > 9.24201e-05 > 1 > ZINC03898810-827 $$$$ ZINC03901320 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.6099 5.2893 0.0220 C 0 0 0 0 0 0 2.5242 3.7781 -0.0203 C 0 0 0 0 0 0 3.6307 3.0012 -0.0813 C 0 0 0 0 0 0 3.5037 1.5473 -0.1205 C 0 0 0 0 0 0 4.4490 0.7652 -0.1762 O 0 0 0 0 0 0 2.2366 1.0881 -0.0909 N 0 0 0 0 0 0 2.1473 0.0883 -0.1178 H 0 0 0 0 0 0 1.1133 1.9161 -0.0277 C 0 0 0 0 0 0 1.2473 3.2055 0.0062 N 0 0 0 0 0 0 -0.0879 1.2193 -0.0075 N 0 0 0 0 0 0 -1.2602 1.8369 0.0510 N 0 0 0 0 0 0 -2.3187 1.1075 0.0654 C 0 0 0 0 0 0 -3.6663 1.6938 0.1290 C 0 0 0 0 0 0 -3.8660 3.0956 0.1778 C 0 0 0 0 0 0 -5.1677 3.6342 0.2384 C 0 0 0 0 0 0 -6.2785 2.7699 0.2505 C 0 0 0 0 0 0 -6.0843 1.3808 0.2023 C 0 0 0 0 0 0 -4.7890 0.8373 0.1418 C 0 0 0 0 0 0 -7.1897 0.5917 0.2165 O 0 0 0 0 0 0 -7.5582 3.2440 0.3084 O 0 0 0 0 0 0 3.1106 5.6668 -0.8697 H 0 0 0 0 0 0 1.6166 5.7376 0.0693 H 0 0 0 0 0 0 3.1710 5.6139 0.8985 H 0 0 0 0 0 0 4.6145 3.4456 -0.1017 H 0 0 0 0 0 0 -0.0923 0.2125 -0.0375 H 0 0 0 0 0 0 -2.2415 0.0194 0.0302 H 0 0 0 0 0 0 -3.0184 3.7675 0.1689 H 0 0 0 0 0 0 -5.2962 4.7058 0.2748 H 0 0 0 0 0 0 -4.6691 -0.2356 0.1056 H 0 0 0 0 0 0 -7.9279 1.1898 0.2596 H 0 0 0 0 0 0 -7.6038 4.1879 0.3382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03901320 > -27.8111 > 7.98726e-05 > 1 > ZINC03901320-828 $$$$ ZINC03901320 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.3942 5.2545 0.0389 C 0 0 0 0 0 0 2.4323 3.7389 -0.0126 C 0 0 0 0 0 0 3.5745 3.0266 -0.0781 C 0 0 0 0 0 0 3.5108 1.5623 -0.1241 C 0 0 0 0 0 0 4.5326 0.8860 -0.1840 O 0 0 0 0 0 0 2.2409 0.9655 -0.0970 N 0 0 0 0 0 0 0.3463 3.6128 0.0601 H 0 0 0 0 0 0 1.1846 1.7084 -0.0336 C 0 0 0 0 0 0 1.2093 3.0931 0.0112 N 0 0 0 0 0 0 -0.0666 1.1263 -0.0068 N 0 0 0 0 0 0 -1.2127 1.8000 0.0576 N 0 0 0 0 0 0 -2.2911 1.0985 0.0742 C 0 0 0 0 0 0 -3.6278 1.7095 0.1436 C 0 0 0 0 0 0 -3.8066 3.1140 0.1965 C 0 0 0 0 0 0 -5.1003 3.6716 0.2625 C 0 0 0 0 0 0 -6.2241 2.8240 0.2759 C 0 0 0 0 0 0 -6.0505 1.4324 0.2236 C 0 0 0 0 0 0 -4.7635 0.8703 0.1577 C 0 0 0 0 0 0 -7.1665 0.6586 0.2392 O 0 0 0 0 0 0 -7.4965 3.3164 0.3390 O 0 0 0 0 0 0 2.8706 5.6729 -0.8487 H 0 0 0 0 0 0 1.3752 5.6392 0.0891 H 0 0 0 0 0 0 2.9355 5.6147 0.9147 H 0 0 0 0 0 0 4.5390 3.5116 -0.0976 H 0 0 0 0 0 0 -0.0727 0.1150 -0.0399 H 0 0 0 0 0 0 -2.2395 0.0082 0.0363 H 0 0 0 0 0 0 -2.9518 3.7745 0.1868 H 0 0 0 0 0 0 -5.2155 4.7445 0.3022 H 0 0 0 0 0 0 -4.6602 -0.2044 0.1184 H 0 0 0 0 0 0 -7.8995 1.2628 0.2861 H 0 0 0 0 0 0 -7.5345 4.2605 0.3716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03901320 > -38.4366 > 8.71544e-05 > 1 > ZINC03901320-829 $$$$ ZINC03901320 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.3942 5.2545 0.0389 C 0 0 0 0 0 0 2.4323 3.7389 -0.0126 C 0 0 0 0 0 0 3.5745 3.0266 -0.0781 C 0 0 0 0 0 0 3.5108 1.5623 -0.1241 C 0 0 0 0 0 0 4.5326 0.8860 -0.1840 O 0 0 0 0 0 0 2.2409 0.9655 -0.0970 N 0 0 0 0 0 0 0.3463 3.6128 0.0601 H 0 0 0 0 0 0 1.1846 1.7084 -0.0336 C 0 0 0 0 0 0 1.2093 3.0931 0.0112 N 0 0 0 0 0 0 -0.0666 1.1263 -0.0068 N 0 0 0 0 0 0 -1.2127 1.8000 0.0576 N 0 0 0 0 0 0 -2.2911 1.0985 0.0742 C 0 0 0 0 0 0 -3.6278 1.7095 0.1436 C 0 0 0 0 0 0 -3.8066 3.1140 0.1965 C 0 0 0 0 0 0 -5.1003 3.6716 0.2625 C 0 0 0 0 0 0 -6.2241 2.8240 0.2759 C 0 0 0 0 0 0 -6.0505 1.4324 0.2236 C 0 0 0 0 0 0 -4.7635 0.8703 0.1577 C 0 0 0 0 0 0 -7.1665 0.6586 0.2392 O 0 0 0 0 0 0 -7.4965 3.3164 0.3390 O 0 0 0 0 0 0 2.8706 5.6729 -0.8487 H 0 0 0 0 0 0 1.3752 5.6392 0.0891 H 0 0 0 0 0 0 2.9355 5.6147 0.9147 H 0 0 0 0 0 0 4.5390 3.5116 -0.0976 H 0 0 0 0 0 0 -0.0727 0.1150 -0.0399 H 0 0 0 0 0 0 -2.2395 0.0082 0.0363 H 0 0 0 0 0 0 -2.9518 3.7745 0.1868 H 0 0 0 0 0 0 -5.2155 4.7445 0.3022 H 0 0 0 0 0 0 -4.6602 -0.2044 0.1184 H 0 0 0 0 0 0 -7.8995 1.2628 0.2861 H 0 0 0 0 0 0 -7.5345 4.2605 0.3716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03901320 > -38.4366 > 8.71544e-05 > 1 > ZINC03901320-830 $$$$ ZINC03901320 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4944 5.2940 0.0237 C 0 0 0 0 0 0 2.4418 3.7827 -0.0065 C 0 0 0 0 0 0 3.6092 3.0056 -0.0619 C 0 0 0 0 0 0 3.4196 1.6190 -0.0896 C 0 0 0 0 0 0 4.4953 0.7892 -0.1430 O 0 0 0 0 0 0 2.1992 1.0701 -0.0656 N 0 0 0 0 0 0 5.3104 1.2586 -0.1570 H 0 0 0 0 0 0 1.1715 1.8996 -0.0150 C 0 0 0 0 0 0 1.2243 3.2262 0.0151 N 0 0 0 0 0 0 -0.0591 1.2841 0.0070 N 0 0 0 0 0 0 -1.2352 1.9020 0.0567 N 0 0 0 0 0 0 -2.2843 1.1603 0.0703 C 0 0 0 0 0 0 -3.6398 1.7295 0.1240 C 0 0 0 0 0 0 -3.8569 3.1288 0.1633 C 0 0 0 0 0 0 -5.1652 3.6519 0.2145 C 0 0 0 0 0 0 -6.2654 2.7740 0.2268 C 0 0 0 0 0 0 -6.0542 1.3871 0.1880 C 0 0 0 0 0 0 -4.7519 0.8591 0.1368 C 0 0 0 0 0 0 -7.1511 0.5858 0.2019 O 0 0 0 0 0 0 -7.5510 3.2335 0.2759 O 0 0 0 0 0 0 2.4866 5.6883 -0.9921 H 0 0 0 0 0 0 1.6317 5.6982 0.5544 H 0 0 0 0 0 0 3.3959 5.6424 0.5270 H 0 0 0 0 0 0 4.5853 3.4648 -0.0823 H 0 0 0 0 0 0 0.0139 0.2801 -0.0192 H 0 0 0 0 0 0 -2.1929 0.0728 0.0417 H 0 0 0 0 0 0 -3.0160 3.8089 0.1541 H 0 0 0 0 0 0 -5.3066 4.7219 0.2438 H 0 0 0 0 0 0 -4.6163 -0.2121 0.1077 H 0 0 0 0 0 0 -7.8950 1.1769 0.2380 H 0 0 0 0 0 0 -7.6057 4.1769 0.2996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03901320 > -132.732 > 9.78651e-05 > 1 > ZINC03901320-831 $$$$ ZINC03902027 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2224 1.3070 -2.6786 C 0 0 0 0 0 0 1.7007 1.0180 -1.2866 C 0 0 0 0 0 0 2.0479 -0.1018 -0.6110 C 0 0 0 0 0 0 1.5219 -0.3419 0.7298 C 0 0 0 0 0 0 1.7855 -1.3304 1.4116 O 0 0 0 0 0 0 0.6993 0.6190 1.1954 N 0 0 0 0 0 0 0.3296 0.4674 2.1169 H 0 0 0 0 0 0 0.3585 1.7660 0.4739 C 0 0 0 0 0 0 0.8375 1.9594 -0.7163 N 0 0 0 0 0 0 -0.5030 2.6077 1.1625 N 0 0 0 0 0 0 -0.9527 3.7488 0.6651 N 0 0 0 0 0 0 -1.7453 4.4094 1.4375 C 0 0 0 0 0 0 -2.3542 5.7018 1.0723 C 0 0 0 0 0 0 -2.0866 6.2936 -0.1831 C 0 0 0 0 0 0 -2.6639 7.5317 -0.5448 C 0 0 0 0 0 0 -3.5215 8.1813 0.3705 C 0 0 0 0 0 0 -3.7955 7.6033 1.6221 C 0 0 0 0 0 0 -3.2188 6.3722 1.9764 C 0 0 0 0 0 0 -2.3758 8.1381 -1.8590 N 0 3 0 0 0 0 -1.6255 7.5447 -2.6291 O 0 0 0 0 0 0 -2.8989 9.2158 -2.1327 O 0 5 0 0 0 0 3.3105 1.3695 -2.6715 H 0 0 0 0 0 0 1.9221 0.5185 -3.3685 H 0 0 0 0 0 0 1.8301 2.2536 -3.0530 H 0 0 0 0 0 0 2.7141 -0.8263 -1.0537 H 0 0 0 0 0 0 -0.8317 2.3846 2.0896 H 0 0 0 0 0 0 -2.0003 4.0175 2.4239 H 0 0 0 0 0 0 -1.4301 5.7916 -0.8779 H 0 0 0 0 0 0 -3.9747 9.1274 0.1183 H 0 0 0 0 0 0 -4.4512 8.1001 2.3218 H 0 0 0 0 0 0 -3.5244 5.8624 3.2076 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 31 -1 M END > ZINC03902027 > -22.6387 > 0.000139315 > 1 > ZINC03902027-832 $$$$ ZINC03902027 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.9187 3.0222 -0.1694 C 0 0 0 0 0 0 1.8858 1.9158 -0.0623 C 0 0 0 0 0 0 2.2161 0.6121 -0.1294 C 0 0 0 0 0 0 1.1739 -0.4065 -0.0023 C 0 0 0 0 0 0 1.4484 -1.6043 -0.0640 O 0 0 0 0 0 0 -0.1422 0.0277 0.1961 N 0 0 0 0 0 0 0.3472 3.3291 0.1409 H 0 0 0 0 0 0 -0.4008 1.2990 0.2465 C 0 0 0 0 0 0 0.5665 2.2992 0.1219 N 0 0 0 0 0 0 -1.7212 1.6817 0.4481 N 0 0 0 0 0 0 -2.1053 2.9247 0.7096 N 0 0 0 0 0 0 -2.2400 3.7118 -0.2997 C 0 0 0 0 0 0 -2.1696 5.1587 -0.1160 C 0 0 0 0 0 0 -3.3433 5.9363 -0.1066 C 0 0 0 0 0 0 -3.2748 7.3370 0.0727 C 0 0 0 0 0 0 -2.0100 7.9475 0.2385 C 0 0 0 0 0 0 -0.8345 7.1738 0.2241 C 0 0 0 0 0 0 -0.9090 5.7825 0.0464 C 0 0 0 0 0 0 -4.5066 8.1492 0.0860 N 0 3 0 0 0 0 -5.5833 7.5807 -0.0769 O 0 0 0 0 0 0 -4.4068 9.3616 0.2561 O 0 5 0 0 0 0 3.1872 3.1881 -1.2125 H 0 0 0 0 0 0 2.5490 3.9629 0.2375 H 0 0 0 0 0 0 3.8199 2.7607 0.3846 H 0 0 0 0 0 0 3.2401 0.3043 -0.2701 H 0 0 0 0 0 0 -2.3086 0.9293 0.7680 H 0 0 0 0 0 0 -2.3084 3.3243 -1.3169 H 0 0 0 0 0 0 -4.2997 5.4519 -0.2302 H 0 0 0 0 0 0 -1.9333 9.0149 0.3770 H 0 0 0 0 0 0 0.1310 7.6417 0.3483 H 0 0 0 0 0 0 0.2540 5.0628 0.0277 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 31 -1 M END > ZINC03902027 > -36.0291 > 0.000180463 > 1 > ZINC03902027-833 $$$$ ZINC03902027 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.9187 3.0222 -0.1694 C 0 0 0 0 0 0 1.8858 1.9158 -0.0623 C 0 0 0 0 0 0 2.2161 0.6121 -0.1294 C 0 0 0 0 0 0 1.1739 -0.4065 -0.0023 C 0 0 0 0 0 0 1.4484 -1.6043 -0.0640 O 0 0 0 0 0 0 -0.1422 0.0277 0.1961 N 0 0 0 0 0 0 0.3472 3.3291 0.1409 H 0 0 0 0 0 0 -0.4008 1.2990 0.2465 C 0 0 0 0 0 0 0.5665 2.2992 0.1219 N 0 0 0 0 0 0 -1.7212 1.6817 0.4481 N 0 0 0 0 0 0 -2.1053 2.9247 0.7096 N 0 0 0 0 0 0 -2.2400 3.7118 -0.2997 C 0 0 0 0 0 0 -2.1696 5.1587 -0.1160 C 0 0 0 0 0 0 -3.3433 5.9363 -0.1066 C 0 0 0 0 0 0 -3.2748 7.3370 0.0727 C 0 0 0 0 0 0 -2.0100 7.9475 0.2385 C 0 0 0 0 0 0 -0.8345 7.1738 0.2241 C 0 0 0 0 0 0 -0.9090 5.7825 0.0464 C 0 0 0 0 0 0 -4.5066 8.1492 0.0860 N 0 3 0 0 0 0 -5.5833 7.5807 -0.0769 O 0 0 0 0 0 0 -4.4068 9.3616 0.2561 O 0 5 0 0 0 0 3.1872 3.1881 -1.2125 H 0 0 0 0 0 0 2.5490 3.9629 0.2375 H 0 0 0 0 0 0 3.8199 2.7607 0.3846 H 0 0 0 0 0 0 3.2401 0.3043 -0.2701 H 0 0 0 0 0 0 -2.3086 0.9293 0.7680 H 0 0 0 0 0 0 -2.3084 3.3243 -1.3169 H 0 0 0 0 0 0 -4.2997 5.4519 -0.2302 H 0 0 0 0 0 0 -1.9333 9.0149 0.3770 H 0 0 0 0 0 0 0.1310 7.6417 0.3483 H 0 0 0 0 0 0 0.2540 5.0628 0.0277 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 31 -1 M END > ZINC03902027 > -36.0291 > 0.000180463 > 1 > ZINC03902027-834 $$$$ ZINC03902027 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.7847 1.2901 -2.8358 C 0 0 0 0 0 0 1.4953 1.0238 -1.3761 C 0 0 0 0 0 0 1.9809 -0.1157 -0.7199 C 0 0 0 0 0 0 1.6393 -0.2309 0.6293 C 0 0 0 0 0 0 2.0642 -1.3004 1.3453 O 0 0 0 0 0 0 0.8983 0.6809 1.2645 N 0 0 0 0 0 0 1.7322 -1.1918 2.2220 H 0 0 0 0 0 0 0.4931 1.7214 0.5454 C 0 0 0 0 0 0 0.7546 1.9380 -0.7395 N 0 0 0 0 0 0 -0.2667 2.6394 1.2321 N 0 0 0 0 0 0 -0.7861 3.7555 0.7327 N 0 0 0 0 0 0 -1.4692 4.4757 1.5552 C 0 0 0 0 0 0 -2.1166 5.7465 1.1708 C 0 0 0 0 0 0 -2.0055 6.2308 -0.1531 C 0 0 0 0 0 0 -2.6162 7.4435 -0.5436 C 0 0 0 0 0 0 -3.3498 8.1799 0.4125 C 0 0 0 0 0 0 -3.4688 7.7110 1.7320 C 0 0 0 0 0 0 -2.8594 6.5043 2.1148 C 0 0 0 0 0 0 -2.4903 7.9346 -1.9295 N 0 3 0 0 0 0 -1.8453 7.2683 -2.7349 O 0 0 0 0 0 0 -3.0372 8.9945 -2.2261 O 0 5 0 0 0 0 2.0546 0.3721 -3.3567 H 0 0 0 0 0 0 0.9077 1.7161 -3.3242 H 0 0 0 0 0 0 2.6061 2.0001 -2.9284 H 0 0 0 0 0 0 2.5818 -0.8615 -1.2163 H 0 0 0 0 0 0 -0.4205 2.4052 2.1989 H 0 0 0 0 0 0 -1.5941 4.1591 2.5925 H 0 0 0 0 0 0 -1.4434 5.6636 -0.8797 H 0 0 0 0 0 0 -3.8258 9.1090 0.1402 H 0 0 0 0 0 0 -4.0296 8.2737 2.4634 H 0 0 0 0 0 0 -3.0154 6.1072 3.4135 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 31 -1 M END > ZINC03902027 > -125.51 > 7.99798e-05 > 1 > ZINC03902027-835 $$$$ ZINC03902179 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.7693 1.9849 0.0763 C 0 0 0 0 0 0 2.5801 1.2152 -0.0202 O 0 0 0 0 0 0 1.3740 1.8808 -0.0076 C 0 0 0 0 0 0 0.2107 1.0936 -0.1113 C 0 0 0 0 0 0 -1.0657 1.6869 -0.1065 C 0 0 0 0 0 0 -1.1970 3.0872 0.0018 C 0 0 0 0 0 0 -0.0379 3.8832 0.1070 C 0 0 0 0 0 0 1.2381 3.2870 0.1021 C 0 0 0 0 0 0 -2.5793 3.7303 0.0154 C 0 0 1 0 0 0 -2.4528 4.8139 0.0176 H 0 0 0 0 0 0 -3.4223 3.4004 -1.2133 C 0 0 0 0 0 0 -2.9577 3.7710 -2.5669 C 0 0 0 0 0 0 -1.8996 4.3724 -2.7441 O 0 0 0 0 0 0 -3.7767 3.4272 -3.6562 N 0 0 0 0 0 0 -6.3038 2.0642 -2.0449 H 0 0 0 0 0 0 -4.9156 2.8393 -3.4480 C 0 0 0 0 0 0 -5.4135 2.5143 -2.1973 N 0 0 0 0 0 0 -4.6339 2.8147 -1.1020 C 0 0 0 0 0 0 -5.2025 2.4795 0.1031 O 0 0 0 0 0 0 -4.5615 2.8068 1.2748 C 0 0 0 0 0 0 -3.3397 3.3899 1.2890 C 0 0 0 0 0 0 -2.6978 3.7458 2.5153 C 0 0 0 0 0 0 -2.2262 4.0438 3.5307 N 0 0 0 0 0 0 -5.3095 2.4696 2.3883 N 0 0 0 0 0 0 3.8633 2.6795 -0.7595 H 0 0 0 0 0 0 3.8099 2.5395 1.0148 H 0 0 0 0 0 0 4.6318 1.3191 0.0498 H 0 0 0 0 0 0 0.3027 0.0208 -0.1965 H 0 0 0 0 0 0 -1.9422 1.0605 -0.1887 H 0 0 0 0 0 0 -0.1172 4.9575 0.1890 H 0 0 0 0 0 0 2.0984 3.9331 0.1832 H 0 0 0 0 0 0 -5.5671 2.5603 -4.2781 H 0 0 0 0 0 0 -4.9823 2.6087 3.3368 H 0 0 0 0 0 0 -6.2057 2.0103 2.3029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC03902179 > 9_R_11_21_6_10 > 33.4444 > 9.30999e-05 > 1 > 9_R_11_21_6_10 > 9_R_11_21_6_10 > ZINC03902179-836 $$$$ ZINC03908443 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.4680 7.3535 5.3536 C 0 0 0 0 0 0 1.0546 6.7941 4.0084 C 0 0 0 0 0 0 1.7430 7.1796 2.8404 C 0 0 0 0 0 0 1.3590 6.6619 1.5887 C 0 0 0 0 0 0 0.2826 5.7545 1.4952 C 0 0 0 0 0 0 -0.4074 5.3724 2.6661 C 0 0 0 0 0 0 -0.0229 5.8900 3.9176 C 0 0 0 0 0 0 -0.1417 5.2004 0.1398 C 0 0 1 0 0 0 0.5715 5.5465 -0.6095 H 0 0 0 0 0 0 -0.1319 3.6759 0.0682 C 0 0 0 0 0 0 1.1171 2.9189 0.2974 C 0 0 0 0 0 0 1.0534 1.5163 0.2293 N 0 0 0 0 0 0 -0.0689 0.9342 -0.0668 C 0 0 0 0 0 0 -1.2518 1.6019 -0.3357 N 0 0 0 0 0 0 -1.2403 2.9772 -0.2588 C 0 0 0 0 0 0 -2.4447 3.5678 -0.5560 O 0 0 0 0 0 0 -2.5406 4.9389 -0.5982 C 0 0 0 0 0 0 -1.4987 5.7441 -0.2832 C 0 0 0 0 0 0 -1.6094 7.1672 -0.3552 C 0 0 0 0 0 0 -1.7394 8.3141 -0.4573 N 0 0 0 0 0 0 -3.7984 5.3603 -0.9901 N 0 0 0 0 0 0 2.1840 3.4864 0.5257 O 0 0 0 0 0 0 0.9398 8.2866 5.5507 H 0 0 0 0 0 0 1.2384 6.6514 6.1555 H 0 0 0 0 0 0 2.5398 7.5526 5.3785 H 0 0 0 0 0 0 2.5690 7.8736 2.8986 H 0 0 0 0 0 0 1.8993 6.9656 0.7037 H 0 0 0 0 0 0 -1.2340 4.6789 2.6095 H 0 0 0 0 0 0 -0.5584 5.5895 4.8065 H 0 0 0 0 0 0 -0.1432 -0.1533 -0.1233 H 0 0 0 0 0 0 -4.0592 6.3371 -1.0509 H 0 0 0 0 0 0 -4.5384 4.7011 -1.1881 H 0 0 0 0 0 0 -2.1176 1.1411 -0.5735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 12 1 0 0 0 11 22 2 0 0 0 12 13 2 0 0 0 13 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03908443 > 8_R_10_18_5_9 > 31.464 > 9.8361e-05 > 1 > 8_R_10_18_5_9 > 8_R_10_18_5_9 > ZINC03908443-837 $$$$ ZINC03912072 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.5981 0.1557 -3.1231 C 0 0 0 0 0 0 2.9648 -0.4716 -2.0319 C 0 0 0 0 0 0 2.8915 -1.8833 -1.9404 C 0 0 0 0 0 0 3.4519 -2.6512 -2.9930 C 0 0 0 0 0 0 4.1055 -2.0232 -4.0696 C 0 0 0 0 0 0 4.1733 -0.6219 -4.1442 C 0 0 0 0 0 0 4.6929 -2.7957 -5.0288 O 0 0 0 0 0 0 3.3719 -4.0145 -3.0336 O 0 0 0 0 0 0 2.1989 -2.5508 -0.8011 C 0 0 0 0 0 0 2.1538 -2.2282 0.4356 N 0 0 0 0 0 0 2.9369 -1.2066 0.9736 C 0 0 0 0 0 0 2.2976 -0.1340 1.6309 C 0 0 0 0 0 0 3.0580 0.9096 2.1947 C 0 0 0 0 0 0 4.4622 0.8728 2.1090 C 0 0 0 0 0 0 5.1142 -0.2048 1.4804 C 0 0 0 0 0 0 4.3509 -1.2470 0.9178 C 0 0 0 0 0 0 5.4198 2.1960 2.8422 S 0 0 0 0 0 0 6.8157 1.7565 2.9651 O 0 0 0 0 0 0 5.0727 3.4664 2.1934 O 0 0 0 0 0 0 4.8098 2.2736 4.4263 N 0 0 0 0 0 0 3.6443 1.2342 -3.1745 H 0 0 0 0 0 0 2.5196 0.1453 -1.2650 H 0 0 0 0 0 0 4.6698 -0.1446 -4.9768 H 0 0 0 0 0 0 5.2520 -3.4556 -4.6440 H 0 0 0 0 0 0 3.4275 -4.3023 -3.9348 H 0 0 0 0 0 0 1.6492 -3.4494 -1.0934 H 0 0 0 0 0 0 1.2193 -0.1084 1.6987 H 0 0 0 0 0 0 2.5771 1.7391 2.6924 H 0 0 0 0 0 0 6.1932 -0.2274 1.4343 H 0 0 0 0 0 0 4.8543 -2.0763 0.4417 H 0 0 0 0 0 0 5.1651 1.4764 4.9491 H 0 0 0 0 0 0 5.1278 3.1454 4.8435 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03912072 > -13.4196 > 0.000119416 > 1 > ZINC03912072-838 $$$$ ZINC03912395 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.8582 3.1404 0.0391 C 0 0 0 0 0 0 -5.1146 3.7756 0.1029 C 0 0 0 0 0 0 -5.4930 4.4732 1.2649 C 0 0 0 0 0 0 -4.6137 4.5359 2.3619 C 0 0 0 0 0 0 -3.3571 3.9006 2.2972 C 0 0 0 0 0 0 -2.9673 3.1958 1.1365 C 0 0 0 0 0 0 -1.6452 2.5342 1.0876 C 0 0 0 0 0 0 -1.2118 1.8587 0.1015 N 0 0 0 0 0 0 0.0649 1.2855 0.1568 C 0 0 0 0 0 0 0.1786 -0.0572 -0.0559 C 0 0 0 0 0 0 1.4023 -0.6879 -0.0421 N 0 0 0 0 0 0 2.5846 0.0118 0.1708 C 0 0 0 0 0 0 2.4770 1.3784 0.3680 N 0 0 0 0 0 0 1.2849 2.0960 0.3783 C 0 0 0 0 0 0 1.3239 3.3110 0.5743 O 0 0 0 0 0 0 3.6683 -0.5579 0.1851 O 0 0 0 0 0 0 -0.9367 -0.8393 -0.2901 N 0 0 0 0 0 0 -7.0303 5.2498 1.3446 Cl 0 0 0 0 0 0 -3.5779 2.6114 -0.8608 H 0 0 0 0 0 0 -5.7885 3.7296 -0.7401 H 0 0 0 0 0 0 -4.9049 5.0735 3.2525 H 0 0 0 0 0 0 -2.6924 3.9600 3.1474 H 0 0 0 0 0 0 -1.0284 2.6551 1.9838 H 0 0 0 0 0 0 3.3269 1.8972 0.5172 H 0 0 0 0 0 0 1.5043 -1.6849 -0.1499 H 0 0 0 0 0 0 -1.7805 -0.2861 -0.3905 H 0 0 0 0 0 0 -0.8842 -1.5924 -0.9581 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03912395 > -23.1842 > 0.000146125 > 1 > ZINC03912395-839 $$$$ ZINC03912562 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.9535 3.3426 1.1609 C 0 0 0 0 0 0 -2.6786 4.1570 0.9706 C 0 0 0 0 0 0 -2.7440 5.3817 1.0614 O 0 0 0 0 0 0 -1.4188 3.4161 0.6832 C 0 0 0 0 0 0 -1.3706 2.0020 0.6461 C 0 0 0 0 0 0 -0.1568 1.3405 0.3779 C 0 0 0 0 0 0 1.0159 2.0814 0.1422 C 0 0 0 0 0 0 0.9826 3.4902 0.1658 C 0 0 0 0 0 0 -0.2340 4.1485 0.4465 C 0 0 0 0 0 0 2.1259 4.1717 -0.0433 N 0 0 0 0 0 0 2.4914 5.2748 -0.7388 C 0 0 0 0 0 0 3.8306 5.7420 -0.7898 C 0 0 0 0 0 0 4.0181 6.9145 -1.5628 C 0 0 0 0 0 0 3.0152 7.5344 -2.1940 N 0 0 0 0 0 0 1.8066 7.0018 -2.0703 C 0 0 0 0 0 0 1.4982 5.9141 -1.3816 N 0 0 0 0 0 0 5.1978 7.5160 -1.7665 N 0 0 0 0 0 0 4.9432 5.0596 -0.0886 N 0 3 0 0 0 0 4.8897 3.8393 0.0438 O 0 0 0 0 0 0 5.8717 5.7378 0.3417 O 0 5 0 0 0 0 -3.8589 2.6861 2.0251 H 0 0 0 0 0 0 -4.8007 4.0080 1.3260 H 0 0 0 0 0 0 -4.1563 2.7422 0.2747 H 0 0 0 0 0 0 -2.2532 1.4054 0.8237 H 0 0 0 0 0 0 -0.1236 0.2610 0.3526 H 0 0 0 0 0 0 1.9372 1.5553 -0.0632 H 0 0 0 0 0 0 -0.2630 5.2291 0.4779 H 0 0 0 0 0 0 2.9427 3.6349 0.2247 H 0 0 0 0 0 0 0.9976 7.5029 -2.5802 H 0 0 0 0 0 0 5.1902 8.4323 -2.1872 H 0 0 0 0 0 0 5.9729 7.3049 -1.1503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03912562 > -57.7079 > 7.66819e-05 > 1 > ZINC03912562-840 $$$$ ZINC03912563 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.4890 1.5038 0.0837 C 0 0 0 0 0 0 1.1519 1.9714 0.0995 O 0 0 0 0 0 0 0.1493 1.1024 -0.1245 C 0 0 0 0 0 0 0.3279 -0.0961 -0.3476 O 0 0 0 0 0 0 -1.1990 1.7403 -0.0754 C 0 0 0 0 0 0 -1.3667 3.1229 0.1779 C 0 0 0 0 0 0 -2.6543 3.6935 0.2185 C 0 0 0 0 0 0 -3.7977 2.8944 0.0147 C 0 0 0 0 0 0 -3.6351 1.5174 -0.2479 C 0 0 0 0 0 0 -2.3482 0.9464 -0.2887 C 0 0 0 0 0 0 -5.0120 3.4787 0.0384 N 0 0 0 0 0 0 -6.2329 3.1821 0.5441 C 0 0 0 0 0 0 -7.3289 4.0823 0.4806 C 0 0 0 0 0 0 -8.5268 3.5970 1.0612 C 0 0 0 0 0 0 -8.6213 2.3872 1.6232 N 0 0 0 0 0 0 -7.5280 1.6366 1.6208 C 0 0 0 0 0 0 -6.3520 1.9682 1.1112 N 0 0 0 0 0 0 -9.6751 4.2834 1.1334 N 0 0 0 0 0 0 -7.2292 5.4219 -0.1451 N 0 3 0 0 0 0 -8.2207 5.8878 -0.6994 O 0 0 0 0 0 0 -6.1531 6.0125 -0.0947 O 0 5 0 0 0 0 2.7399 1.0774 -0.8884 H 0 0 0 0 0 0 3.1738 2.3282 0.2816 H 0 0 0 0 0 0 2.6428 0.7412 0.8483 H 0 0 0 0 0 0 -0.5118 3.7621 0.3437 H 0 0 0 0 0 0 -2.7509 4.7517 0.4144 H 0 0 0 0 0 0 -4.4956 0.8871 -0.4186 H 0 0 0 0 0 0 -2.2482 -0.1117 -0.4863 H 0 0 0 0 0 0 -4.9560 4.4649 -0.1881 H 0 0 0 0 0 0 -7.6059 0.6593 2.0730 H 0 0 0 0 0 0 -10.5050 3.7856 1.4164 H 0 0 0 0 0 0 -9.8088 5.0909 0.5375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03912563 > -56.5468 > 4.0751e-05 > 1 > ZINC03912563-841 $$$$ ZINC03918871 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -9.8802 -0.3702 -0.0346 C 0 0 0 0 0 0 -9.6301 1.0614 -0.0210 N 0 0 0 0 0 0 -8.4063 1.7121 0.0122 C 0 0 0 0 0 0 -7.2071 1.0840 0.0312 C 0 0 0 0 0 0 -5.9389 1.8351 0.0668 C 0 0 0 0 0 0 -4.8231 1.2226 0.0832 N 0 0 0 0 0 0 -3.6369 1.9717 0.1207 C 0 0 0 0 0 0 -2.4008 1.2969 0.1455 C 0 0 0 0 0 0 -1.1861 2.0149 0.1732 C 0 0 0 0 0 0 -1.2167 3.4286 0.2035 C 0 0 0 0 0 0 -2.4480 4.1125 0.1812 C 0 0 0 0 0 0 -3.6555 3.3917 0.1365 C 0 0 0 0 0 0 -4.8521 4.0714 0.1151 O 0 0 0 0 0 0 -6.0038 3.3223 0.0824 C 0 0 0 0 0 0 -7.1999 3.9492 0.0633 C 0 0 0 0 0 0 -8.4758 3.2010 0.0269 C 0 0 0 0 0 0 -9.5595 3.7842 0.0086 O 0 0 0 0 0 0 0.1134 1.2683 0.2117 C 0 0 0 0 0 0 0.2265 0.1791 0.7597 O 0 0 0 0 0 0 1.1239 1.8220 -0.4454 N 0 0 0 0 0 0 -10.9525 -0.5670 -0.0578 H 0 0 0 0 0 0 -9.4302 -0.8330 -0.9139 H 0 0 0 0 0 0 -9.4667 -0.8434 0.8570 H 0 0 0 0 0 0 -10.4341 1.6831 -0.0296 H 0 0 0 0 0 0 -7.1151 0.0087 0.0219 H 0 0 0 0 0 0 -2.3810 0.2157 0.1418 H 0 0 0 0 0 0 -0.3004 3.9974 0.2602 H 0 0 0 0 0 0 -2.4703 5.1919 0.2056 H 0 0 0 0 0 0 -7.2524 5.0265 0.0743 H 0 0 0 0 0 0 1.9990 1.3249 -0.4637 H 0 0 0 0 0 0 0.9834 2.6817 -0.9471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03918871 > -13.7029 > 9.63422e-05 > 1 > ZINC03918871-842 $$$$ ZINC03937088 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 3.9327 -7.2927 1.6348 C 0 0 0 0 0 0 5.0008 -6.7723 2.4062 C 0 0 0 0 0 0 5.1076 -5.3844 2.6484 C 0 0 0 0 0 0 4.1224 -4.5463 2.0998 C 0 0 0 0 0 0 3.0603 -5.0572 1.3333 C 0 0 0 0 0 0 2.9490 -6.4370 1.0893 C 0 0 0 0 0 0 2.1231 -3.9534 0.8493 C 0 0 0 0 0 0 2.8492 -2.7853 1.4734 C 0 0 0 0 0 0 3.9458 -3.1082 2.1606 C 0 0 0 0 0 0 4.7656 -2.1839 2.8253 N 0 0 0 0 0 0 5.5761 -2.5100 3.3244 H 0 0 0 0 0 0 4.4891 -0.8567 2.8159 C 0 0 0 0 0 0 5.1953 -0.0357 3.3950 O 0 0 0 0 0 0 3.2431 -0.4521 2.0407 C 0 0 0 0 0 0 2.5413 -1.4244 1.4430 N 0 0 0 0 0 0 1.4445 -0.8836 0.7960 C 0 0 0 0 0 0 1.5523 0.4717 1.0393 C 0 0 0 0 0 0 2.6775 0.7376 1.8373 N 0 0 0 0 0 0 0.5924 1.4998 0.5933 C 0 0 0 0 0 0 -0.3015 1.4901 -0.3365 N 0 0 0 0 0 0 -0.3946 0.4649 -1.2136 N 0 0 0 0 0 0 0.7497 2.6145 1.3637 O 0 0 0 0 0 0 3.8688 -8.3575 1.4615 H 0 0 0 0 0 0 5.7417 -7.4450 2.8139 H 0 0 0 0 0 0 5.9213 -4.9870 3.2365 H 0 0 0 0 0 0 2.1345 -6.8354 0.5014 H 0 0 0 0 0 0 1.1163 -4.0675 1.2517 H 0 0 0 0 0 0 2.1012 -3.8845 -0.2384 H 0 0 0 0 0 0 0.7003 -1.4599 0.2667 H 0 0 0 0 0 0 -1.0380 0.6357 -1.9805 H 0 0 0 0 0 0 0.4861 0.0127 -1.4351 H 0 0 0 0 0 0 1.5055 2.3734 1.8903 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03937088 > 53.9225 > 0.000117636 > 1 > ZINC03937088-843 $$$$ ZINC03937088 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 4.0059 -7.3763 1.6792 C 0 0 0 0 0 0 5.0832 -6.8381 2.4244 C 0 0 0 0 0 0 5.1835 -5.4468 2.6475 C 0 0 0 0 0 0 4.1812 -4.6231 2.1059 C 0 0 0 0 0 0 3.1114 -5.1520 1.3663 C 0 0 0 0 0 0 3.0061 -6.5354 1.1411 C 0 0 0 0 0 0 2.1583 -4.0641 0.8861 C 0 0 0 0 0 0 2.8750 -2.8696 1.4770 C 0 0 0 0 0 0 3.9918 -3.1863 2.1503 C 0 0 0 0 0 0 4.8258 -2.2643 2.7921 N 0 0 0 0 0 0 5.6463 -2.5879 3.2798 H 0 0 0 0 0 0 4.5277 -0.9518 2.7598 C 0 0 0 0 0 0 5.1968 -0.0751 3.2929 O 0 0 0 0 0 0 3.2679 -0.6167 1.9951 C 0 0 0 0 0 0 2.4819 -1.5234 1.3866 N 0 0 0 0 0 0 1.4114 -0.8923 0.7966 C 0 0 0 0 0 0 1.5964 0.4476 1.0720 C 0 0 0 0 0 0 0.7318 1.5874 0.7075 C 0 0 0 0 0 0 -0.1952 1.6720 -0.1796 N 0 0 0 0 0 0 -0.4044 0.6868 -1.0825 N 0 0 0 0 0 0 0.9640 2.6833 1.4904 O 0 0 0 0 0 0 3.9480 -8.4444 1.5205 H 0 0 0 0 0 0 5.8358 -7.5024 2.8261 H 0 0 0 0 0 0 6.0081 -5.0444 3.2170 H 0 0 0 0 0 0 2.1856 -6.9513 0.5732 H 0 0 0 0 0 0 1.1600 -4.1930 1.3057 H 0 0 0 0 0 0 2.1160 -4.0209 -0.2026 H 0 0 0 0 0 0 0.6118 -1.3879 0.2575 H 0 0 0 0 0 0 -1.2845 0.7964 -1.5860 H 0 0 0 0 0 0 0.3820 0.5174 -1.7050 H 0 0 0 0 0 0 0.3171 3.3107 1.1939 H 0 0 0 0 0 0 2.7401 0.5920 1.8178 N 0 3 0 0 0 0 3.0989 1.4638 2.1908 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03937088 > 55.01 > 7.59577e-05 > 1 > ZINC03937088-844 $$$$ ZINC03937088 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 4.0059 -7.3763 1.6792 C 0 0 0 0 0 0 5.0832 -6.8381 2.4244 C 0 0 0 0 0 0 5.1835 -5.4468 2.6475 C 0 0 0 0 0 0 4.1812 -4.6231 2.1059 C 0 0 0 0 0 0 3.1114 -5.1520 1.3663 C 0 0 0 0 0 0 3.0061 -6.5354 1.1411 C 0 0 0 0 0 0 2.1583 -4.0641 0.8861 C 0 0 0 0 0 0 2.8750 -2.8696 1.4770 C 0 0 0 0 0 0 3.9918 -3.1863 2.1503 C 0 0 0 0 0 0 4.8258 -2.2643 2.7921 N 0 0 0 0 0 0 5.6463 -2.5879 3.2798 H 0 0 0 0 0 0 4.5277 -0.9518 2.7598 C 0 0 0 0 0 0 5.1968 -0.0751 3.2929 O 0 0 0 0 0 0 3.2679 -0.6167 1.9951 C 0 0 0 0 0 0 2.4819 -1.5234 1.3866 N 0 0 0 0 0 0 1.4114 -0.8923 0.7966 C 0 0 0 0 0 0 1.5964 0.4476 1.0720 C 0 0 0 0 0 0 0.7318 1.5874 0.7075 C 0 0 0 0 0 0 -0.1952 1.6720 -0.1796 N 0 0 0 0 0 0 -0.4044 0.6868 -1.0825 N 0 0 0 0 0 0 0.9640 2.6833 1.4904 O 0 0 0 0 0 0 3.9480 -8.4444 1.5205 H 0 0 0 0 0 0 5.8358 -7.5024 2.8261 H 0 0 0 0 0 0 6.0081 -5.0444 3.2170 H 0 0 0 0 0 0 2.1856 -6.9513 0.5732 H 0 0 0 0 0 0 1.1600 -4.1930 1.3057 H 0 0 0 0 0 0 2.1160 -4.0209 -0.2026 H 0 0 0 0 0 0 0.6118 -1.3879 0.2575 H 0 0 0 0 0 0 -1.2845 0.7964 -1.5860 H 0 0 0 0 0 0 0.3820 0.5174 -1.7050 H 0 0 0 0 0 0 0.3171 3.3107 1.1939 H 0 0 0 0 0 0 2.7401 0.5920 1.8178 N 0 3 0 0 0 0 3.0989 1.4638 2.1908 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03937088 > 55.01 > 7.59577e-05 > 1 > ZINC03937088-845 $$$$ ZINC03952984 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.3394 2.9045 0.9260 C 0 0 0 0 0 0 0.2090 3.7456 0.9065 C 0 0 0 0 0 0 -0.8998 3.4115 0.1082 C 0 0 0 0 0 0 -0.8932 2.2260 -0.6475 C 0 0 0 0 0 0 0.2363 1.3879 -0.6378 C 0 0 0 0 0 0 1.3632 1.7288 0.1429 C 0 0 0 0 0 0 2.5928 0.8357 0.1405 C 0 0 0 0 0 0 3.1236 0.6420 -1.2007 N 0 0 0 0 0 0 3.5129 -0.5292 -1.7458 C 0 0 0 0 0 0 3.9896 -0.4982 -2.9897 N 0 0 0 0 0 0 3.9067 0.8501 -3.2795 C 0 0 0 0 0 0 3.3789 1.5969 -2.1853 C 0 0 0 0 0 0 3.2215 2.9933 -2.2843 C 0 0 0 0 0 0 3.5919 3.6276 -3.4865 C 0 0 0 0 0 0 4.2602 1.5478 -4.4599 C 0 0 0 0 0 0 4.7563 0.8971 -5.5184 N 0 0 0 0 0 0 -1.9946 1.8889 -1.3743 O 0 0 0 0 0 0 -1.9766 4.2412 0.0356 O 0 0 0 0 0 0 2.1835 3.1744 1.5453 H 0 0 0 0 0 0 0.1927 4.6510 1.4968 H 0 0 0 0 0 0 0.2258 0.4811 -1.2253 H 0 0 0 0 0 0 3.3801 1.2588 0.7659 H 0 0 0 0 0 0 2.3288 -0.1326 0.5692 H 0 0 0 0 0 0 3.4400 -1.4598 -1.1992 H 0 0 0 0 0 0 2.8109 3.5667 -1.4625 H 0 0 0 0 0 0 3.4981 4.6961 -3.6515 H 0 0 0 0 0 0 4.8472 -0.1104 -5.4539 H 0 0 0 0 0 0 4.9760 1.3200 -6.4056 H 0 0 0 0 0 0 -2.7905 2.0409 -0.8831 H 0 0 0 0 0 0 -2.4460 4.1320 -0.7785 H 0 0 0 0 0 0 4.0905 2.8922 -4.5128 N 0 3 0 0 0 0 4.3439 3.4001 -5.3628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 31 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03952984 > 14.2799 > 7.85296e-05 > 1 > ZINC03952984-846 $$$$ ZINC03953957 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.1121 -7.0458 0.6908 C 0 0 0 0 0 0 -1.4134 -5.6256 0.5819 N 0 0 0 0 0 0 -0.9534 -4.7748 -0.3608 C 0 0 0 0 0 0 -1.2979 -3.4081 -0.3931 C 0 0 0 0 0 0 -0.7134 -2.6799 -1.4536 C 0 0 0 0 0 0 0.0737 -3.2495 -2.3874 N 0 0 0 0 0 0 0.3369 -4.5354 -2.2307 C 0 0 0 0 0 0 -0.1304 -5.3222 -1.2723 N 0 0 0 0 0 0 -1.0495 -0.9732 -1.7828 S 0 0 0 0 0 0 0.0541 -0.1049 -0.6931 C 0 0 0 0 0 0 -0.0382 1.2928 -0.5033 C 0 0 0 0 0 0 0.9079 1.8284 0.4081 C 0 0 0 0 0 0 0.6326 3.1822 0.4409 N 0 0 0 0 0 0 1.1024 3.8883 0.9815 H 0 0 0 0 0 0 -0.3991 3.3719 -0.3991 C 0 0 0 0 0 0 -0.8665 2.2864 -1.0126 N 0 0 0 0 0 0 1.8659 1.1479 1.0893 N 0 0 0 0 0 0 1.8198 -0.1451 0.7904 C 0 0 0 0 0 0 1.0067 -0.8036 -0.0265 N 0 0 0 0 0 0 2.7483 -0.9109 1.4151 N 0 0 0 0 0 0 -2.1922 -2.7859 0.5989 N 0 3 0 0 0 0 -3.2225 -3.3842 0.8931 O 0 0 0 0 0 0 -1.8562 -1.7269 1.1166 O 0 5 0 0 0 0 -1.4335 -7.5739 -0.2080 H 0 0 0 0 0 0 -0.0388 -7.2000 0.8100 H 0 0 0 0 0 0 -1.6214 -7.4836 1.5495 H 0 0 0 0 0 0 -2.1422 -5.2707 1.1900 H 0 0 0 0 0 0 0.9827 -4.9931 -2.9647 H 0 0 0 0 0 0 -0.8313 4.3487 -0.5729 H 0 0 0 0 0 0 2.6533 -1.9121 1.3679 H 0 0 0 0 0 0 3.2694 -0.5011 2.1732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03953957 > -143.87 > 7.49427e-05 > 1 > ZINC03953957-847 $$$$ ZINC03953957 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.1175 -7.1120 0.6259 C 0 0 0 0 0 0 -1.4459 -5.6960 0.5439 N 0 0 0 0 0 0 -0.9730 -4.8090 -0.3579 C 0 0 0 0 0 0 -1.3349 -3.4454 -0.3579 C 0 0 0 0 0 0 -0.7256 -2.6784 -1.3772 C 0 0 0 0 0 0 0.0886 -3.2101 -2.3097 N 0 0 0 0 0 0 0.3619 -4.4978 -2.1861 C 0 0 0 0 0 0 -0.1217 -5.3182 -1.2656 N 0 0 0 0 0 0 -1.0618 -0.9589 -1.6623 S 0 0 0 0 0 0 0.0154 -0.1220 -0.5244 C 0 0 0 0 0 0 -0.0960 1.2523 -0.3039 C 0 0 0 0 0 0 0.8032 1.8415 0.6217 C 0 0 0 0 0 0 0.5661 3.2074 0.7269 N 0 0 0 0 0 0 -1.6527 2.2551 -1.4198 H 0 0 0 0 0 0 -0.4507 3.3864 -0.1144 C 0 0 0 0 0 0 -0.8925 2.2914 -0.7563 N 0 0 0 0 0 0 1.7391 1.1487 1.2736 N 0 0 0 0 0 0 1.7329 -0.1450 0.9721 C 0 0 0 0 0 0 0.9600 -0.8229 0.1304 N 0 0 0 0 0 0 2.6665 -0.8925 1.6166 N 0 0 0 0 0 0 -2.2711 -2.8651 0.6230 N 0 3 0 0 0 0 -3.2770 -3.5094 0.9043 O 0 0 0 0 0 0 -2.0044 -1.7825 1.1316 O 0 5 0 0 0 0 -1.4009 -7.6236 -0.2950 H 0 0 0 0 0 0 -0.0451 -7.2469 0.7736 H 0 0 0 0 0 0 -1.6422 -7.5822 1.4578 H 0 0 0 0 0 0 -2.1826 -5.3664 1.1570 H 0 0 0 0 0 0 1.0298 -4.9262 -2.9181 H 0 0 0 0 0 0 -0.8901 4.3637 -0.2668 H 0 0 0 0 0 0 2.8472 -1.8245 1.2822 H 0 0 0 0 0 0 3.3866 -0.4052 2.1261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03953957 > -156.545 > 0.000105545 > 1 > ZINC03953957-848 $$$$ ZINC03960995 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -5.0085 5.1358 1.7079 C 0 0 0 0 0 0 -4.9881 3.7367 1.5515 C 0 0 0 0 0 0 -3.8365 3.0898 1.0614 C 0 0 0 0 0 0 -2.6937 3.8545 0.7248 C 0 0 0 0 0 0 -2.7174 5.2578 0.8828 C 0 0 0 0 0 0 -3.8712 5.8957 1.3729 C 0 0 0 0 0 0 -3.8771 7.2501 1.5195 O 0 0 0 0 0 0 -1.4835 3.1719 0.2068 C 0 0 0 0 0 0 -0.4774 3.8101 -0.1155 O 0 0 0 0 0 0 -1.6075 1.6926 0.1023 C 0 0 0 0 0 0 -2.7368 1.0650 0.5011 C 0 0 0 0 0 0 -3.8639 1.7208 0.9274 O 0 0 0 0 0 0 -0.3406 1.0327 -0.2464 C 0 0 0 0 0 0 -0.0960 -0.1900 -0.5844 N 0 0 0 0 0 0 -1.1159 -1.0500 -0.8487 N 0 0 0 0 0 0 -0.9842 -2.3758 -1.0751 C 0 0 0 0 0 0 -2.2571 -3.3754 -1.3775 S 0 0 0 0 0 0 0.2871 -2.8031 -1.0250 N 0 0 0 0 0 0 -5.9011 5.6124 2.0851 H 0 0 0 0 0 0 -5.8602 3.1535 1.8083 H 0 0 0 0 0 0 -1.8495 5.8500 0.6274 H 0 0 0 0 0 0 -4.6910 7.5990 1.8481 H 0 0 0 0 0 0 -2.8782 -0.0024 0.5706 H 0 0 0 0 0 0 0.5245 1.6971 -0.2413 H 0 0 0 0 0 0 -2.0447 -0.6502 -0.8917 H 0 0 0 0 0 0 1.0143 -2.1296 -0.8407 H 0 0 0 0 0 0 0.4768 -3.7806 -1.1850 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC03960995 > -32.6526 > 5.30453e-05 > 1 > ZINC03960995-849 $$$$ ZINC03961395 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.5080 -4.3440 2.2914 C 0 0 0 0 0 0 2.1135 -4.1611 1.6887 C 0 0 0 0 0 0 1.9173 -2.7919 1.2266 N 0 0 0 0 0 0 0.8692 -2.1698 0.6123 C 0 0 0 0 0 0 1.0596 -0.8015 0.2743 C 0 0 0 0 0 0 0.0250 -0.0866 -0.3630 C 0 0 0 0 0 0 -1.3929 -1.9873 -0.3615 C 0 0 0 0 0 0 -0.3925 -2.7745 0.2841 C 0 0 0 0 0 0 -0.7104 -4.1703 0.5821 C 0 0 0 0 0 0 -0.9806 -5.2709 0.8091 N 0 0 0 0 0 0 -2.6128 -2.4491 -0.7164 N 0 0 0 0 0 0 0.0968 1.2307 -0.7334 O 0 0 0 0 0 0 1.2423 1.9508 -0.4940 C 0 0 0 0 0 0 1.2764 3.3040 -0.8905 C 0 0 0 0 0 0 2.4258 4.0816 -0.6601 C 0 0 0 0 0 0 3.5550 3.5047 -0.0546 C 0 0 0 0 0 0 3.5271 2.1600 0.3556 C 0 0 0 0 0 0 2.3726 1.3790 0.1378 C 0 0 0 0 0 0 2.3618 -0.0703 0.5801 C 0 0 0 0 0 0 4.6815 4.2515 0.1077 O 0 0 0 0 0 0 2.4497 5.4017 -0.9970 O 0 0 0 0 0 0 3.6649 -3.6939 3.1531 H 0 0 0 0 0 0 3.6443 -5.3711 2.6338 H 0 0 0 0 0 0 4.2937 -4.1407 1.5625 H 0 0 0 0 0 0 1.3654 -4.4127 2.4429 H 0 0 0 0 0 0 1.9913 -4.8585 0.8579 H 0 0 0 0 0 0 2.7317 -2.2188 1.4007 H 0 0 0 0 0 0 -2.8943 -3.4078 -0.5392 H 0 0 0 0 0 0 -3.3142 -1.8830 -1.1735 H 0 0 0 0 0 0 0.4152 3.7545 -1.3622 H 0 0 0 0 0 0 4.4017 1.7330 0.8254 H 0 0 0 0 0 0 2.5481 -0.1010 1.6548 H 0 0 0 0 0 0 3.1879 -0.5846 0.0863 H 0 0 0 0 0 0 4.7918 4.8753 -0.5962 H 0 0 0 0 0 0 2.9627 5.9104 -0.3848 H 0 0 0 0 0 0 -1.1380 -0.6949 -0.6506 N 0 3 0 0 0 0 -1.8351 -0.1067 -1.1124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 36 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 28 1 0 0 0 11 29 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 30 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 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03961395 > 43.5 > 0.000134636 > 1 > ZINC03961395-850 $$$$ ZINC03963455 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.9685 4.3635 1.1931 C 0 0 0 0 0 0 1.0782 3.5732 0.2396 C 0 0 0 0 0 0 0.2055 4.2343 -0.4557 N 0 0 0 0 0 0 0.0362 5.5766 -0.3227 N 0 0 0 0 0 0 -0.8909 6.2950 -0.9727 C 0 0 0 0 0 0 -1.7513 5.8129 -1.7064 O 0 0 0 0 0 0 -0.8772 7.7670 -0.6693 C 0 0 0 0 0 0 0.3393 8.4637 -0.4711 C 0 0 0 0 0 0 0.3307 9.8473 -0.2018 C 0 0 0 0 0 0 -0.8888 10.5476 -0.1383 C 0 0 0 0 0 0 -2.1014 9.8657 -0.3514 C 0 0 0 0 0 0 -2.0943 8.4827 -0.6216 C 0 0 0 0 0 0 -0.8949 12.2398 0.1935 Cl 0 0 0 0 0 0 1.2032 2.0889 0.1248 C 0 0 0 0 0 0 1.8510 1.2938 1.0334 C 0 0 0 0 0 0 1.8766 -0.0844 0.9465 N 0 0 0 0 0 0 2.3794 -0.7045 1.5638 H 0 0 0 0 0 0 1.2042 -0.7427 -0.0730 C 0 0 0 0 0 0 1.2218 -1.9638 -0.1524 O 0 0 0 0 0 0 0.5255 0.0425 -0.9888 N 0 0 0 0 0 0 0.0412 -0.4271 -1.7381 H 0 0 0 0 0 0 0.4614 1.4368 -0.9935 C 0 0 0 0 0 0 -0.1475 1.9438 -1.9347 O 0 0 0 0 0 0 2.4754 1.6992 2.1526 O 0 0 0 0 0 0 2.1579 5.3900 0.8836 H 0 0 0 0 0 0 1.5448 4.3776 2.1975 H 0 0 0 0 0 0 2.9635 3.9245 1.2485 H 0 0 0 0 0 0 0.6489 6.0413 0.3258 H 0 0 0 0 0 0 1.2872 7.9505 -0.5408 H 0 0 0 0 0 0 1.2597 10.3779 -0.0519 H 0 0 0 0 0 0 -3.0367 10.4049 -0.3127 H 0 0 0 0 0 0 -3.0283 7.9650 -0.7943 H 0 0 0 0 0 0 2.6282 0.9549 2.7108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 33 1 0 0 0 M END > ZINC03963455 > 22.3308 > 0.000130495 > 1 > ZINC03963455-851 $$$$ ZINC03963465 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.4201 -4.1236 -1.2693 C 0 0 0 0 0 0 -2.4721 -3.9251 -0.1829 C 0 0 0 0 0 0 -2.2955 -2.9509 0.6549 N 0 0 0 0 0 0 -1.2460 -2.0924 0.5614 N 0 0 0 0 0 0 -1.0573 -1.0333 1.3629 C 0 0 0 0 0 0 -1.8621 -0.6685 2.2219 O 0 0 0 0 0 0 0.1794 -0.2212 1.0738 C 0 0 0 0 0 0 1.3651 -0.8683 0.6453 C 0 0 0 0 0 0 2.5299 -0.1284 0.3641 C 0 0 0 0 0 0 2.5271 1.2695 0.5165 C 0 0 0 0 0 0 1.3647 1.9233 0.9634 C 0 0 0 0 0 0 0.1981 1.1893 1.2533 C 0 0 0 0 0 0 -0.8909 1.8792 1.7066 O 0 0 0 0 0 0 -3.6681 -4.8166 -0.0995 C 0 0 0 0 0 0 -4.0897 -5.6435 -1.1075 C 0 0 0 0 0 0 -5.2472 -6.3933 -1.0336 N 0 0 0 0 0 0 -5.5695 -7.0493 -1.7294 H 0 0 0 0 0 0 -6.0710 -6.3171 0.0802 C 0 0 0 0 0 0 -7.0987 -6.9778 0.1490 O 0 0 0 0 0 0 -5.6734 -5.4703 1.1003 N 0 0 0 0 0 0 -6.2622 -5.4150 1.9168 H 0 0 0 0 0 0 -4.5146 -4.6925 1.1231 C 0 0 0 0 0 0 -4.3176 -4.0512 2.1545 O 0 0 0 0 0 0 -3.5139 -5.7974 -2.3123 O 0 0 0 0 0 0 -0.4205 -3.7922 -0.9932 H 0 0 0 0 0 0 -1.2875 -5.1813 -1.4920 H 0 0 0 0 0 0 -1.7113 -3.6148 -2.1885 H 0 0 0 0 0 0 -0.5888 -2.2697 -0.1797 H 0 0 0 0 0 0 1.3992 -1.9427 0.5408 H 0 0 0 0 0 0 3.4287 -0.6324 0.0379 H 0 0 0 0 0 0 3.4182 1.8419 0.3038 H 0 0 0 0 0 0 1.3676 2.9958 1.0949 H 0 0 0 0 0 0 -1.5515 1.2880 2.0597 H 0 0 0 0 0 0 -4.1183 -6.2288 -2.8933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 34 1 0 0 0 M END > ZINC03963465 > 29.6511 > 9.76262e-05 > 1 > ZINC03963465-852 $$$$ ZINC03963925 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.3134 10.2450 0.5142 C 0 0 0 0 0 0 2.0055 9.5670 0.1210 C 0 0 0 0 0 0 1.8825 8.3855 -0.5611 C 0 0 0 0 0 0 0.5345 7.8466 -0.8739 C 0 0 0 0 0 0 0.2163 6.8199 -1.4695 O 0 0 0 0 0 0 -0.5163 8.6401 -0.4164 N 0 0 0 0 0 0 -1.4526 8.3161 -0.6052 H 0 0 0 0 0 0 -0.3950 9.8336 0.2730 C 0 0 0 0 0 0 -1.3721 10.4713 0.6407 O 0 0 0 0 0 0 0.8928 10.2765 0.5295 N 0 0 0 0 0 0 0.9599 11.1497 1.0337 H 0 0 0 0 0 0 3.0815 7.6249 -0.9978 C 0 0 0 0 0 0 3.3679 6.5295 -1.6253 N 0 0 0 0 0 0 2.4522 5.6679 -2.1138 N 0 0 0 0 0 0 2.7561 4.5273 -2.7519 C 0 0 0 0 0 0 3.9074 4.1182 -2.8995 O 0 0 0 0 0 0 1.5951 3.7010 -3.2180 C 0 0 0 0 0 0 1.6844 2.2957 -3.2313 C 0 0 0 0 0 0 0.5874 1.5466 -3.6963 C 0 0 0 0 0 0 -0.5529 2.2333 -4.1451 C 0 0 0 0 0 0 -0.6445 3.5766 -4.1556 N 0 0 0 0 0 0 0.4112 4.2887 -3.7094 C 0 0 0 0 0 0 3.9051 10.4818 -0.3712 H 0 0 0 0 0 0 3.1483 11.1785 1.0537 H 0 0 0 0 0 0 3.9035 9.5954 1.1623 H 0 0 0 0 0 0 3.9757 8.1621 -0.6902 H 0 0 0 0 0 0 1.4793 5.9333 -1.9613 H 0 0 0 0 0 0 2.5788 1.7961 -2.8865 H 0 0 0 0 0 0 0.6213 0.4674 -3.7139 H 0 0 0 0 0 0 -1.4121 1.6899 -4.5097 H 0 0 0 0 0 0 0.2987 5.3620 -3.7539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 31 1 0 0 0 M END > ZINC03963925 > -30.0435 > 0.000149953 > 1 > ZINC03963925-853 $$$$ ZINC03968528 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3007 -4.4191 2.4260 C 0 0 0 0 0 0 1.5474 -3.3217 1.9434 O 0 0 0 0 0 0 1.5015 -3.2547 0.5267 C 0 0 0 0 0 0 0.7607 -2.0294 0.0685 C 0 0 0 0 0 0 1.1896 -0.6723 0.0911 C 0 0 0 0 0 0 0.1229 -0.0130 -0.4038 C 0 0 0 0 0 0 -0.8951 -0.8345 -0.7392 O 0 0 0 0 0 0 -0.4685 -2.1364 -0.4328 N 0 0 0 0 0 0 0.0530 1.3554 -0.5602 N 0 0 0 0 0 0 1.1199 2.1593 -0.1624 C 0 0 0 0 0 0 2.2477 1.5758 0.3566 C 0 0 0 0 0 0 2.4560 0.0446 0.5028 C 0 0 1 0 0 0 3.2430 -0.2008 -0.2109 H 0 0 0 0 0 0 2.9414 -0.3922 1.8826 C 0 0 0 0 0 0 4.1989 -1.0050 2.0488 C 0 0 0 0 0 0 4.6037 -1.3848 3.3387 C 0 0 0 0 0 0 3.7382 -1.1301 4.4159 C 0 0 0 0 0 0 2.5374 -0.5410 4.2712 N 0 0 0 0 0 0 2.1476 -0.1896 3.0312 C 0 0 0 0 0 0 3.3735 2.3730 0.7501 C 0 0 0 0 0 0 4.2752 3.0460 1.0294 N 0 0 0 0 0 0 1.0256 3.5366 -0.2911 N 0 0 0 0 0 0 1.8799 -5.3675 2.0896 H 0 0 0 0 0 0 3.3398 -4.3585 2.1000 H 0 0 0 0 0 0 2.2921 -4.4141 3.5161 H 0 0 0 0 0 0 1.0280 -4.1562 0.1341 H 0 0 0 0 0 0 2.5169 -3.2326 0.1290 H 0 0 0 0 0 0 -0.8061 1.7366 -0.9286 H 0 0 0 0 0 0 4.8473 -1.1829 1.2035 H 0 0 0 0 0 0 5.5610 -1.8552 3.5062 H 0 0 0 0 0 0 4.0200 -1.4046 5.4217 H 0 0 0 0 0 0 1.1765 0.2770 2.9521 H 0 0 0 0 0 0 0.2000 4.0077 -0.6362 H 0 0 0 0 0 0 1.7622 4.1666 0.0102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 20 21 3 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03968528 > 12_R_5_11_14_13 > 46.4359 > 8.99052e-05 > 1 > 12_R_5_11_14_13 > 12_R_5_11_14_13 > ZINC03968528-854 $$$$ ZINC03968529 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.2647 1.0959 0.6208 C 0 0 0 0 0 0 -2.8770 1.3397 0.7722 O 0 0 0 0 0 0 -2.3982 2.3390 -0.1193 C 0 0 0 0 0 0 -0.9194 2.5543 0.0438 C 0 0 0 0 0 0 0.1108 1.5770 0.1152 C 0 0 0 0 0 0 1.2246 2.3215 0.2575 C 0 0 0 0 0 0 0.9709 3.6484 0.2687 O 0 0 0 0 0 0 -0.4199 3.7859 0.1285 N 0 0 0 0 0 0 2.4982 1.8056 0.3747 N 0 0 0 0 0 0 2.6953 0.4254 0.3593 C 0 0 0 0 0 0 1.6159 -0.4098 0.2162 C 0 0 0 0 0 0 0.1447 0.0681 0.0874 C 0 0 2 0 0 0 -0.3647 -0.3143 0.9729 H 0 0 0 0 0 0 -0.5855 -0.4743 -1.1391 C 0 0 0 0 0 0 -1.8009 -1.1728 -1.0025 C 0 0 0 0 0 0 -2.4413 -1.6484 -2.1585 C 0 0 0 0 0 0 -1.8391 -1.4127 -3.4058 C 0 0 0 0 0 0 -0.6795 -0.7441 -3.5472 N 0 0 0 0 0 0 -0.0668 -0.2914 -2.4373 C 0 0 0 0 0 0 1.7796 -1.8346 0.2368 C 0 0 0 0 0 0 1.9517 -2.9804 0.2776 N 0 0 0 0 0 0 3.9777 -0.0853 0.4904 N 0 0 0 0 0 0 -4.4966 0.7435 -0.3854 H 0 0 0 0 0 0 -4.5800 0.3263 1.3256 H 0 0 0 0 0 0 -4.8497 1.9945 0.8214 H 0 0 0 0 0 0 -2.9377 3.2714 0.0563 H 0 0 0 0 0 0 -2.6069 2.0414 -1.1481 H 0 0 0 0 0 0 3.2585 2.4617 0.4756 H 0 0 0 0 0 0 -2.2405 -1.3378 -0.0294 H 0 0 0 0 0 0 -3.3731 -2.1901 -2.0941 H 0 0 0 0 0 0 -2.3036 -1.7666 -4.3143 H 0 0 0 0 0 0 0.8613 0.2403 -2.5890 H 0 0 0 0 0 0 4.1751 -1.0808 0.4746 H 0 0 0 0 0 0 4.8010 0.4943 0.5837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 20 21 3 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03968529 > 12_S_5_11_14_13 > 44.0393 > 5.15496e-05 > 1 > 12_S_5_11_14_13 > 12_S_5_11_14_13 > ZINC03968529-855 $$$$ ZINC03968565 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.4107 1.1867 0.4717 C 0 0 0 0 0 0 3.3937 1.9507 1.0476 C 0 0 0 0 0 0 2.7318 3.2871 1.9556 S 0 0 0 0 0 0 1.1065 2.8071 1.5519 C 0 0 0 0 0 0 1.1078 1.6930 0.7494 C 0 0 0 0 0 0 -0.1108 1.0405 0.2341 C 0 0 0 0 0 0 -1.1229 1.6462 -0.2874 N 0 0 0 0 0 0 -1.0540 2.9832 -0.5120 N 0 0 0 0 0 0 -2.0462 3.7258 -1.0227 C 0 0 0 0 0 0 -3.1668 3.2896 -1.2823 O 0 0 0 0 0 0 -1.7409 5.1872 -1.1747 C 0 0 0 0 0 0 -0.4218 5.6361 -1.4369 C 0 0 0 0 0 0 -0.1676 7.0111 -1.5819 C 0 0 0 0 0 0 -1.2161 7.9362 -1.4830 C 0 0 0 0 0 0 -2.5295 7.5047 -1.2434 C 0 0 0 0 0 0 -2.7941 6.1296 -1.0912 C 0 0 0 0 0 0 -3.5199 8.4431 -1.1653 O 0 0 0 0 0 0 -0.9777 9.2678 -1.6236 O 0 0 0 0 0 0 1.0814 7.4884 -1.8214 O 0 0 0 0 0 0 2.5814 0.3081 -0.1350 H 0 0 0 0 0 0 4.4655 1.8130 0.9997 H 0 0 0 0 0 0 0.2644 3.3575 1.9500 H 0 0 0 0 0 0 -0.1479 -0.0479 0.2934 H 0 0 0 0 0 0 -0.1685 3.4152 -0.2900 H 0 0 0 0 0 0 0.4007 4.9430 -1.5383 H 0 0 0 0 0 0 -3.8017 5.7820 -0.9099 H 0 0 0 0 0 0 -4.3782 8.0635 -1.0451 H 0 0 0 0 0 0 -1.8295 9.6797 -1.5269 H 0 0 0 0 0 0 0.9890 8.4329 -1.8888 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03968565 > -16.6318 > 8.56395e-05 > 1 > ZINC03968565-856 $$$$ ZINC03968700 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.9264 -2.3222 0.1093 C 0 0 0 0 0 0 -3.4566 -1.7279 1.3886 C 0 0 0 0 0 0 -4.2766 -0.5724 1.5890 C 0 0 0 0 0 0 -4.5499 -0.3640 2.8752 N 0 0 0 0 0 0 -3.9014 -1.3256 3.5621 N 0 0 0 0 0 0 -3.2353 -2.1379 2.6690 C 0 0 0 0 0 0 -2.4483 -3.1827 3.0397 O 0 0 0 0 0 0 -3.9576 -1.3631 4.9757 C 0 0 0 0 0 0 -4.0360 -2.5960 5.6615 C 0 0 0 0 0 0 -4.0835 -2.6211 7.0695 C 0 0 0 0 0 0 -4.0578 -1.4159 7.7980 C 0 0 0 0 0 0 -3.9922 -0.1841 7.1187 C 0 0 0 0 0 0 -3.9454 -0.1572 5.7113 C 0 0 0 0 0 0 -4.7603 0.2550 0.4523 C 0 0 0 0 0 0 -5.0708 1.4892 0.4498 N 0 0 0 0 0 0 -4.8013 2.2747 1.5669 N 0 0 0 0 0 0 -5.7364 2.8580 2.3350 C 0 0 0 0 0 0 -5.2145 3.5505 3.3303 N 0 0 0 0 0 0 -3.8562 3.3818 3.1463 N 0 0 0 0 0 0 -3.6058 2.6410 2.1025 N 0 0 0 0 0 0 -7.0870 2.7227 2.0687 N 0 0 0 0 0 0 -3.7294 -2.6845 -0.5325 H 0 0 0 0 0 0 -2.2676 -3.1702 0.3000 H 0 0 0 0 0 0 -2.3489 -1.5976 -0.4650 H 0 0 0 0 0 0 -2.2719 -3.0791 3.9631 H 0 0 0 0 0 0 -4.0840 -3.5267 5.1150 H 0 0 0 0 0 0 -4.1491 -3.5646 7.5922 H 0 0 0 0 0 0 -4.0978 -1.4344 8.8779 H 0 0 0 0 0 0 -3.9812 0.7431 7.6737 H 0 0 0 0 0 0 -3.8988 0.7921 5.1937 H 0 0 0 0 0 0 -4.8660 -0.2930 -0.4871 H 0 0 0 0 0 0 -7.3954 2.1898 1.2724 H 0 0 0 0 0 0 -7.7709 3.1668 2.6583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03968700 > 0.387326 > 0.000152121 > 1 > ZINC03968700-857 $$$$ ZINC03971632 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.4518 2.6807 -0.0654 C 0 0 0 0 0 0 2.3731 1.5971 -0.1449 C 0 0 0 0 0 0 2.7524 0.4368 -0.2969 O 0 0 0 0 0 0 1.0750 1.9829 -0.0425 N 0 0 0 0 0 0 0.0006 1.1452 -0.0944 C 0 0 0 0 0 0 -0.0606 -0.0847 -0.2267 O 0 0 0 0 0 0 -1.1701 2.0159 0.0601 C 0 0 0 0 0 0 -2.4454 1.7780 0.0894 N 0 0 0 0 0 0 -2.8817 0.5261 -0.0665 N 0 0 0 0 0 0 -4.1725 0.1410 -0.0124 C 0 0 0 0 0 0 -5.2295 1.0608 -0.1944 C 0 0 0 0 0 0 -6.5666 0.6180 -0.1750 C 0 0 0 0 0 0 -6.8550 -0.7450 0.0257 C 0 0 0 0 0 0 -5.8066 -1.6652 0.2166 C 0 0 0 0 0 0 -4.4696 -1.2237 0.2072 C 0 0 0 0 0 0 -3.4639 -2.1199 0.4377 O 0 0 0 0 0 0 -8.4933 -1.2837 0.0441 Cl 0 0 0 0 0 0 -0.5416 3.2985 0.1899 C 0 0 0 0 0 0 0.7385 3.3172 0.1350 N 0 0 0 0 0 0 -1.3602 4.3970 0.3620 N 0 0 0 0 0 0 3.4049 3.1983 0.8924 H 0 0 0 0 0 0 4.4437 2.2394 -0.1637 H 0 0 0 0 0 0 3.3240 3.4079 -0.8670 H 0 0 0 0 0 0 -2.2151 -0.2092 -0.2977 H 0 0 0 0 0 0 -5.0217 2.1059 -0.3657 H 0 0 0 0 0 0 -7.3723 1.3222 -0.3209 H 0 0 0 0 0 0 -6.0292 -2.7089 0.3813 H 0 0 0 0 0 0 -2.6786 -1.7026 0.7596 H 0 0 0 0 0 0 -1.0241 5.3417 0.4656 H 0 0 0 0 0 0 -2.3667 4.3063 0.4024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03971632 > 54.3628 > 3.51918e-05 > 1 > ZINC03971632-858 $$$$ ZINC03971800 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.2558 -2.1643 1.0947 C 0 0 0 0 0 0 3.4049 -2.5263 0.3674 C 0 0 0 0 0 0 4.1993 -1.5318 -0.2339 C 0 0 0 0 0 0 3.8475 -0.1730 -0.1165 C 0 0 0 0 0 0 2.6848 0.1964 0.6049 C 0 0 0 0 0 0 1.8986 -0.8076 1.2167 C 0 0 0 0 0 0 2.2944 1.6206 0.7409 C 0 0 0 0 0 0 1.2439 2.2214 0.2726 N 0 0 0 0 0 0 0.5506 1.3373 -0.5320 N 0 0 0 0 0 0 -0.5808 1.7079 -1.1683 C 0 0 0 0 0 0 -1.8672 3.2439 -1.5505 H 0 0 0 0 0 0 -1.2688 0.7196 -2.0053 C 0 0 0 0 0 0 -2.2188 1.0432 -3.0201 C 0 0 0 0 0 0 -2.6975 -0.0429 -3.5580 N 0 0 0 0 0 0 -2.0236 -1.0877 -2.9046 O 0 0 0 0 0 0 -1.1369 -0.5811 -1.9388 N 0 0 0 0 0 0 -2.6656 2.3182 -3.3984 N 0 0 0 0 0 0 4.8333 1.0133 -0.8970 Cl 0 0 0 0 0 0 1.6586 -2.9311 1.5707 H 0 0 0 0 0 0 3.6852 -3.5676 0.2790 H 0 0 0 0 0 0 5.0851 -1.8128 -0.7869 H 0 0 0 0 0 0 1.0280 -0.5466 1.8032 H 0 0 0 0 0 0 2.9954 2.2365 1.3076 H 0 0 0 0 0 0 0.8951 0.3872 -0.6409 H 0 0 0 0 0 0 -2.0828 2.7089 -4.1303 H 0 0 0 0 0 0 -3.5785 2.2262 -3.8347 H 0 0 0 0 0 0 -1.0530 2.9600 -1.0054 N 0 3 0 0 0 0 -0.5685 3.6172 -0.4080 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 12 1 0 0 0 10 27 2 0 0 0 11 27 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC03971800 > 62.2463 > 0.000106035 > 1 > ZINC03971800-859 $$$$ ZINC03971805 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.0024 -0.1667 1.0096 C 0 0 0 0 0 0 3.5001 -0.2535 1.1941 C 0 0 0 0 0 0 2.9210 -0.9206 2.1391 N 0 0 0 0 0 0 3.6332 -1.5900 3.0316 N 0 0 0 0 0 0 3.0188 -2.3075 4.0475 C 0 0 0 0 0 0 3.7382 -2.9810 4.9454 N 0 0 0 0 0 0 2.8851 -3.6091 5.8484 C 0 0 0 0 0 0 3.2662 -4.4150 6.9433 C 0 0 0 0 0 0 2.3058 -5.0004 7.7921 C 0 0 0 0 0 0 0.9342 -4.7871 7.5570 C 0 0 0 0 0 0 0.5220 -3.9885 6.4734 C 0 0 0 0 0 0 1.4895 -3.4085 5.6318 C 0 0 0 0 0 0 1.2553 -2.3797 4.2230 S 0 0 0 0 0 0 2.6335 0.4961 0.1976 C 0 0 2 0 0 0 1.7064 -0.4629 -0.5825 C 0 0 0 0 0 0 2.1884 -1.2419 -1.4051 O 0 0 0 0 0 0 0.3833 -0.4452 -0.3647 N 0 0 0 0 0 0 -0.2717 0.4292 0.4150 C 0 0 0 0 0 0 -1.4846 0.3557 0.5688 O 0 0 0 0 0 0 0.4414 1.4140 0.9834 N 0 0 0 0 0 0 1.7700 1.5722 0.8931 C 0 0 0 0 0 0 2.3076 2.5754 1.3628 O 0 0 0 0 0 0 5.3268 0.8729 1.0615 H 0 0 0 0 0 0 5.5819 -0.7192 1.7467 H 0 0 0 0 0 0 5.2823 -0.5515 0.0287 H 0 0 0 0 0 0 4.6426 -1.6104 3.0161 H 0 0 0 0 0 0 4.3175 -4.5779 7.1227 H 0 0 0 0 0 0 2.6227 -5.6137 8.6242 H 0 0 0 0 0 0 0.1981 -5.2376 8.2100 H 0 0 0 0 0 0 -0.5276 -3.8176 6.2828 H 0 0 0 0 0 0 3.2646 1.0048 -0.5311 H 0 0 0 0 0 0 -0.1701 -1.1411 -0.8388 H 0 0 0 0 0 0 -0.0688 2.1027 1.5132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 M END > ZINC03971805 > -58.0782 > 9.62163e-05 > 1 > 14_ANS_2_15_21_31 > 14_ANS_2_15_21_31 > ZINC03971805-860 $$$$ ZINC03972010 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.4549 -4.2324 -1.3254 C 0 0 0 0 0 0 -0.4298 -3.1198 -1.4728 C 0 0 0 0 0 0 -0.4168 -2.3914 -2.4651 O 0 0 0 0 0 0 0.4079 -3.0529 -0.4194 O 0 0 0 0 0 0 1.3765 -2.1076 -0.3916 C 0 0 0 0 0 0 2.7606 -2.4817 -0.3977 C 0 0 0 0 0 0 3.4771 -3.7006 -0.4415 C 0 0 0 0 0 0 4.8877 -3.7158 -0.4417 C 0 0 0 0 0 0 5.6117 -2.5082 -0.3988 C 0 0 0 0 0 0 4.9250 -1.2803 -0.3538 C 0 0 0 0 0 0 3.5188 -1.2743 -0.3522 C 0 0 0 0 0 0 2.5953 -0.2443 -0.3086 N 0 0 0 0 0 0 2.8370 0.7383 -0.2796 H 0 0 0 0 0 0 1.2957 -0.7393 -0.3165 C 0 0 0 0 0 0 0.1268 0.0912 -0.2595 C 0 0 0 0 0 0 0.0038 1.4351 -0.2348 C 0 0 0 0 0 0 1.1504 2.2781 -0.2702 C 0 0 0 0 0 0 2.1195 2.9129 -0.2930 N 0 0 0 0 0 0 -1.3232 2.0470 -0.1676 C 0 0 0 0 0 0 -2.3799 1.4336 -0.0635 O 0 0 0 0 0 0 -1.3603 3.3782 -0.2210 N 0 0 0 0 0 0 -2.0695 -4.0625 -0.4419 H 0 0 0 0 0 0 -2.1040 -4.2657 -2.2001 H 0 0 0 0 0 0 -0.9543 -5.1950 -1.2258 H 0 0 0 0 0 0 2.9280 -4.6292 -0.4779 H 0 0 0 0 0 0 5.4168 -4.6583 -0.4771 H 0 0 0 0 0 0 6.6930 -2.5255 -0.4008 H 0 0 0 0 0 0 5.4767 -0.3528 -0.3204 H 0 0 0 0 0 0 -0.7927 -0.4781 -0.2322 H 0 0 0 0 0 0 -0.5345 3.9506 -0.3109 H 0 0 0 0 0 0 -2.2744 3.8034 -0.1777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03972010 > -18.4828 > 9.82893e-05 > 1 > ZINC03972010-861 $$$$ ZINC03972115 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.8966 2.4598 4.8680 C 0 0 0 0 0 0 2.2408 3.3945 4.0465 C 0 0 0 0 0 0 1.7879 3.0163 2.7673 C 0 0 0 0 0 0 1.9938 1.7020 2.2830 C 0 0 0 0 0 0 2.6371 0.7705 3.1300 C 0 0 0 0 0 0 3.0906 1.1440 4.4105 C 0 0 0 0 0 0 1.5496 1.2293 0.9414 C 0 0 0 0 0 0 1.4090 1.8463 -0.1659 N 0 0 0 0 0 0 1.6789 3.2047 -0.3368 C 0 0 0 0 0 0 2.9610 3.6605 -0.4691 C 0 0 0 0 0 0 3.2214 4.9999 -0.6593 N 0 0 0 0 0 0 4.1560 5.3411 -0.8089 H 0 0 0 0 0 0 2.2070 5.9450 -0.7390 C 0 0 0 0 0 0 2.4540 7.1319 -0.9124 O 0 0 0 0 0 0 0.9091 5.4802 -0.6145 N 0 0 0 0 0 0 0.1609 6.1505 -0.6793 H 0 0 0 0 0 0 0.5499 4.1500 -0.4205 C 0 0 0 0 0 0 -0.6425 3.8671 -0.3061 O 0 0 0 0 0 0 4.0464 2.7999 -0.4341 N 0 0 0 0 0 0 5.3789 3.0635 0.0767 C 0 0 0 0 0 0 5.5673 2.3401 1.4129 C 0 0 0 0 0 0 5.3644 0.9544 1.2043 O 0 0 0 0 0 0 3.2379 2.7490 5.8520 H 0 0 0 0 0 0 2.0738 4.4019 4.4002 H 0 0 0 0 0 0 1.2643 3.7506 2.1779 H 0 0 0 0 0 0 2.7965 -0.2440 2.7923 H 0 0 0 0 0 0 3.5821 0.4194 5.0437 H 0 0 0 0 0 0 1.3362 0.1573 0.9190 H 0 0 0 0 0 0 3.8017 1.8187 -0.3362 H 0 0 0 0 0 0 6.1126 2.7131 -0.6506 H 0 0 0 0 0 0 5.5439 4.1330 0.2069 H 0 0 0 0 0 0 6.5734 2.5103 1.7987 H 0 0 0 0 0 0 4.8645 2.7136 2.1597 H 0 0 0 0 0 0 5.4920 0.5074 2.0277 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03972115 > -20.162 > 9.16978e-05 > 1 > ZINC03972115-862 $$$$ ZINC03972486 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.0358 6.7690 0.1144 C 0 0 0 0 0 0 2.5190 6.6935 0.0855 C 0 0 0 0 0 0 1.8420 7.7940 0.0356 N 0 0 0 0 0 0 2.4466 9.0124 -0.0387 N 0 0 0 0 0 0 1.7873 10.1920 -0.0635 C 0 0 0 0 0 0 2.5389 11.6550 -0.1597 S 0 0 0 0 0 0 0.4528 10.0527 -0.0002 N 0 0 0 0 0 0 1.8171 5.3992 0.1050 C 0 0 0 0 0 0 2.3030 4.1440 0.0213 C 0 0 0 0 0 0 1.2033 3.1897 0.0071 C 0 0 0 0 0 0 1.1980 1.7839 -0.0563 C 0 0 0 0 0 0 -0.0529 1.1251 -0.0543 C 0 0 0 0 0 0 -1.2607 1.8627 0.0105 C 0 0 0 0 0 0 -1.2390 3.2742 0.0754 C 0 0 0 0 0 0 0.0120 3.9150 0.0723 C 0 0 0 0 0 0 0.3239 5.3561 0.1359 C 0 0 0 0 0 0 -0.5009 6.2706 0.2089 O 0 0 0 0 0 0 3.5678 3.7172 -0.1018 O 0 0 0 0 0 0 4.4387 6.8329 -0.8963 H 0 0 0 0 0 0 4.4072 7.6149 0.6925 H 0 0 0 0 0 0 4.4722 5.8960 0.5941 H 0 0 0 0 0 0 3.4568 9.0237 -0.0839 H 0 0 0 0 0 0 0.0722 9.1161 0.0580 H 0 0 0 0 0 0 -0.1289 10.8751 -0.0119 H 0 0 0 0 0 0 2.1147 1.2157 -0.1041 H 0 0 0 0 0 0 -0.0897 0.0461 -0.1021 H 0 0 0 0 0 0 -2.2080 1.3422 0.0115 H 0 0 0 0 0 0 -2.1523 3.8502 0.1271 H 0 0 0 0 0 0 3.5418 2.7759 -0.1913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 M END > ZINC03972486 > 5.39325 > 0.000134222 > 1 > ZINC03972486-863 $$$$ ZINC03973646 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4400 4.5531 -0.5901 C 0 0 0 0 0 0 -0.7688 3.2391 -0.8381 C 0 0 0 0 0 0 -1.1311 1.9679 -0.4704 C 0 0 0 0 0 0 -0.1607 1.0486 -1.0078 C 0 0 0 0 0 0 0.0039 -0.3587 -1.0183 C 0 0 0 0 0 0 1.1378 -0.9525 -1.6083 C 0 0 0 0 0 0 2.1266 -0.1524 -2.2120 C 0 0 0 0 0 0 1.9774 1.2465 -2.2359 C 0 0 0 0 0 0 0.8444 1.8320 -1.6488 C 0 0 0 0 0 0 0.4315 3.1458 -1.5275 N 0 0 0 0 0 0 0.9095 3.9440 -1.9266 H 0 0 0 0 0 0 -2.3363 1.6216 0.3218 C 0 0 0 0 0 0 -2.4058 0.9060 1.4023 N 0 0 0 0 0 0 -1.1179 0.6040 1.7966 N 0 0 0 0 0 0 -0.8748 -0.1694 2.8775 C 0 0 0 0 0 0 -1.8246 -1.1944 4.4067 H 0 0 0 0 0 0 0.4071 -0.4623 3.1906 N 0 0 0 0 0 0 0.9295 -1.2489 4.2699 N 0 3 0 0 0 0 0.1176 -1.7389 5.0448 O 0 0 0 0 0 0 2.1470 -1.3390 4.2904 O 0 5 0 0 0 0 -1.6281 4.7047 0.4733 H 0 0 0 0 0 0 -0.8312 5.3879 -0.9399 H 0 0 0 0 0 0 -2.3975 4.6040 -1.1102 H 0 0 0 0 0 0 -0.7627 -0.9963 -0.6024 H 0 0 0 0 0 0 1.2433 -2.0300 -1.6284 H 0 0 0 0 0 0 2.9883 -0.6131 -2.6782 H 0 0 0 0 0 0 2.7262 1.8585 -2.7190 H 0 0 0 0 0 0 -3.2746 2.0333 -0.0545 H 0 0 0 0 0 0 -0.3777 0.9766 1.2084 H 0 0 0 0 0 0 1.1721 -0.1265 2.6259 H 0 0 0 0 0 0 -1.9341 -0.6101 3.5816 N 0 3 0 0 0 0 -2.8636 -0.3439 3.2752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 17 1 0 0 0 15 31 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 31 32 1 0 0 0 M CHG 3 18 1 20 -1 31 1 M END > ZINC03973646 > 22.7642 > 9.62221e-05 > 1 > ZINC03973646-864 $$$$ ZINC03973658 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.8896 3.7605 -0.2650 C 0 0 0 0 0 0 -2.3468 4.0673 -0.1307 C 0 0 0 0 0 0 -3.4315 3.2282 -0.0895 C 0 0 0 0 0 0 -4.6180 4.0286 0.0721 C 0 0 0 0 0 0 -6.0048 3.7774 0.2152 C 0 0 0 0 0 0 -6.9300 4.8344 0.3326 C 0 0 0 0 0 0 -6.4877 6.1709 0.3204 C 0 0 0 0 0 0 -5.1145 6.4523 0.1982 C 0 0 0 0 0 0 -4.1990 5.3923 0.0800 C 0 0 0 0 0 0 -2.8214 5.3679 -0.0422 N 0 0 0 0 0 0 -2.2255 6.1822 -0.0609 H 0 0 0 0 0 0 -3.3636 1.7568 -0.1638 C 0 0 0 0 0 0 -4.0721 1.0157 -0.9448 N 0 0 0 0 0 0 -4.8923 1.6090 -1.8498 N 0 0 0 0 0 0 -5.7034 0.9617 -2.7012 C 0 0 0 0 0 0 -5.7835 -0.2682 -2.7523 O 0 0 0 0 0 0 -6.5105 1.8721 -3.5738 C 0 0 0 0 0 0 -7.5123 1.5091 -4.5296 C 0 0 0 0 0 0 -8.0113 2.5662 -5.1123 N 0 0 0 0 0 0 -7.3287 3.6426 -4.5319 O 0 0 0 0 0 0 -6.4029 3.1845 -3.5819 N 0 0 0 0 0 0 -7.9680 0.2281 -4.8672 N 0 0 0 0 0 0 -0.7047 3.1304 -1.1358 H 0 0 0 0 0 0 -0.2966 4.6681 -0.3807 H 0 0 0 0 0 0 -0.5227 3.2315 0.6152 H 0 0 0 0 0 0 -6.3601 2.7575 0.2382 H 0 0 0 0 0 0 -7.9852 4.6194 0.4342 H 0 0 0 0 0 0 -7.2022 6.9778 0.4100 H 0 0 0 0 0 0 -4.7723 7.4760 0.1961 H 0 0 0 0 0 0 -2.6409 1.2638 0.4871 H 0 0 0 0 0 0 -4.8877 2.6212 -1.8630 H 0 0 0 0 0 0 -7.5536 -0.5929 -4.4429 H 0 0 0 0 0 0 -8.6568 0.0930 -5.5908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC03973658 > 38.1521 > 0.000102222 > 1 > ZINC03973658-865 $$$$ ZINC03974841 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.8873 2.3120 -3.5875 C 0 0 0 0 0 0 -3.0111 1.3485 -2.4239 C 0 0 0 0 0 0 -4.1251 1.2627 -1.6711 C 0 0 0 0 0 0 -4.1626 0.3559 -0.5298 C 0 0 0 0 0 0 -5.1330 0.2360 0.2183 O 0 0 0 0 0 0 -3.0428 -0.3668 -0.3267 N 0 0 0 0 0 0 -3.0533 -0.9990 0.4536 H 0 0 0 0 0 0 -1.8981 -0.3759 -1.1265 C 0 0 0 0 0 0 -0.9860 -1.2461 -0.8120 N 0 0 0 0 0 0 0.0280 -1.4627 -1.8223 N 0 0 0 0 0 0 1.0214 -0.6584 -1.8867 C 0 0 0 0 0 0 1.2348 0.5830 -1.1077 C 0 0 0 0 0 0 1.7275 0.5127 0.2108 C 0 0 0 0 0 0 1.9271 1.6851 0.9745 C 0 0 0 0 0 0 1.6232 2.9390 0.3970 C 0 0 0 0 0 0 1.1230 3.0182 -0.9153 C 0 0 0 0 0 0 0.9259 1.8472 -1.6650 C 0 0 0 0 0 0 2.4446 1.6009 2.3540 N 0 3 0 0 0 0 2.7347 0.4957 2.8047 O 0 0 0 0 0 0 2.5725 2.6410 2.9952 O 0 5 0 0 0 0 -1.8931 0.5741 -2.1519 N 0 0 0 0 0 0 -0.9815 0.9382 -2.5264 H 0 0 0 0 0 0 -3.7297 2.2017 -4.2695 H 0 0 0 0 0 0 -2.8620 3.3388 -3.2231 H 0 0 0 0 0 0 -1.9714 2.1386 -4.1545 H 0 0 0 0 0 0 -4.9829 1.8805 -1.8861 H 0 0 0 0 0 0 1.7933 -0.8520 -2.6351 H 0 0 0 0 0 0 1.9411 -0.4556 0.6375 H 0 0 0 0 0 0 1.7651 3.8481 0.9606 H 0 0 0 0 0 0 0.8786 3.9757 -1.3512 H 0 0 0 0 0 0 0.3973 1.9590 -2.9191 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 M CHG 3 18 1 20 -1 31 -1 M END > ZINC03974841 > -36.8203 > 0.000169599 > 1 > ZINC03974841-866 $$$$ ZINC03976468 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.7230 5.6800 -2.6408 C 0 0 0 0 0 0 2.8196 5.0098 -2.0729 C 0 0 0 0 0 0 2.6834 3.6899 -1.6130 C 0 0 0 0 0 0 1.4437 3.0146 -1.7084 C 0 0 0 0 0 0 0.3478 3.7063 -2.2796 C 0 0 0 0 0 0 0.4740 5.0328 -2.7546 C 0 0 0 0 0 0 -0.6756 5.7285 -3.3694 N 0 3 0 0 0 0 -1.6981 5.0862 -3.5965 O 0 0 0 0 0 0 -0.5590 6.9204 -3.6480 O 0 5 0 0 0 0 1.2688 1.6434 -1.2338 C 0 0 0 0 0 0 2.1200 0.5943 -1.0219 C 0 0 0 0 0 0 1.3334 -0.4949 -0.5582 C 0 0 0 0 0 0 0.0455 -0.0405 -0.5141 C 0 0 0 0 0 0 -0.0077 1.2568 -0.9325 O 0 0 0 0 0 0 -1.1606 -0.7367 -0.1122 C 0 0 0 0 0 0 -2.3604 -0.2754 0.0044 N 0 0 0 0 0 0 -2.6228 1.0428 -0.2364 N 0 0 0 0 0 0 -3.8447 1.6171 -0.1404 C 0 0 0 0 0 0 -4.1552 3.2116 -0.4146 S 0 0 0 0 0 0 -4.8066 0.7481 0.2081 N 0 0 0 0 0 0 1.8483 6.6917 -2.9917 H 0 0 0 0 0 0 3.7755 5.5041 -1.9850 H 0 0 0 0 0 0 -0.6090 3.2142 -2.3665 H 0 0 0 0 0 0 3.1875 0.6427 -1.1817 H 0 0 0 0 0 0 1.6778 -1.4801 -0.2850 H 0 0 0 0 0 0 -1.0095 -1.7907 0.1212 H 0 0 0 0 0 0 -1.8287 1.6232 -0.4961 H 0 0 0 0 0 0 -4.5325 -0.2099 0.3597 H 0 0 0 0 0 0 -5.7510 1.0826 0.3039 H 0 0 0 0 0 0 3.7778 3.0942 -1.0653 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M CHG 3 7 1 9 -1 30 -1 M END > ZINC03976468 > -45.8959 > 8.70907e-05 > 1 > ZINC03976468-867 $$$$ ZINC03977092 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.0522 6.3715 1.6055 C 0 0 0 0 0 0 2.4104 6.5165 1.9528 C 0 0 0 0 0 0 3.4100 5.9250 1.1580 C 0 0 0 0 0 0 3.0520 5.1923 0.0106 C 0 0 0 0 0 0 1.6949 5.0452 -0.3396 C 0 0 0 0 0 0 0.6861 5.6247 0.4653 C 0 0 0 0 0 0 -0.7470 5.4774 0.1219 C 0 0 0 0 0 0 -1.4507 4.3911 0.0303 N 0 0 0 0 0 0 -0.6772 3.3269 0.4532 N 0 0 0 0 0 0 -1.1500 2.0625 0.4370 C 0 0 0 0 0 0 -2.9835 2.5859 -0.3360 H 0 0 0 0 0 0 -0.2705 0.9805 0.8927 C 0 0 0 0 0 0 -0.7174 -0.3296 1.2404 C 0 0 0 0 0 0 0.2932 -1.0835 1.5688 N 0 0 0 0 0 0 1.4125 -0.2425 1.4558 O 0 0 0 0 0 0 1.0300 1.0413 1.0301 N 0 0 0 0 0 0 -2.0315 -0.8205 1.2078 N 0 0 0 0 0 0 5.2399 6.1140 1.6317 Br 0 0 0 0 0 0 0.2989 6.8402 2.2245 H 0 0 0 0 0 0 2.6926 7.0868 2.8270 H 0 0 0 0 0 0 3.8274 4.7558 -0.6038 H 0 0 0 0 0 0 1.4431 4.5035 -1.2412 H 0 0 0 0 0 0 -1.2721 6.4141 -0.0759 H 0 0 0 0 0 0 0.2738 3.5004 0.7690 H 0 0 0 0 0 0 -2.4346 -0.8037 2.1386 H 0 0 0 0 0 0 -1.9936 -1.8150 1.0028 H 0 0 0 0 0 0 -2.4003 1.8275 -0.0078 N 0 3 0 0 0 0 -2.7596 0.8741 0.0590 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 12 1 0 0 0 10 27 2 0 0 0 11 27 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC03977092 > 58.9782 > 0.000128948 > 1 > ZINC03977092-868 $$$$ ZINC03977448 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.2884 -9.3468 -5.0102 C 0 0 0 0 0 0 0.1160 -8.6201 -4.3338 C 0 0 2 0 0 0 -0.8316 -9.0394 -4.6723 H 0 0 0 0 0 0 0.1095 -7.1240 -4.6295 C 0 0 0 0 0 0 0.1144 -6.6827 -5.7757 O 0 0 0 0 0 0 0.0961 -6.3540 -3.5426 N 0 0 0 0 0 0 0.1296 -6.9492 -2.2915 C 0 0 0 0 0 0 0.1226 -6.2803 -1.1812 N 0 0 0 0 0 0 0.0736 -4.8601 -1.3761 N 0 0 0 0 0 0 0.0805 -4.2165 -0.2811 C 0 0 0 0 0 0 0.0371 -2.7422 -0.1738 C 0 0 0 0 0 0 -0.0209 -1.9188 -1.3242 C 0 0 0 0 0 0 -0.0550 -0.5150 -1.2019 C 0 0 0 0 0 0 -0.0314 0.0742 0.0741 C 0 0 0 0 0 0 0.0011 -0.7349 1.2226 C 0 0 0 0 0 0 0.0472 -2.1357 1.1023 C 0 0 0 0 0 0 -0.0426 -0.1418 2.4485 O 0 0 0 0 0 0 -0.0104 1.4289 0.2175 O 0 0 0 0 0 0 0.1892 -8.7397 -2.5391 S 0 0 0 0 0 0 2.2467 -8.9242 -4.7063 H 0 0 0 0 0 0 1.2925 -10.4060 -4.7537 H 0 0 0 0 0 0 1.2212 -9.2686 -6.0961 H 0 0 0 0 0 0 0.0820 -5.3494 -3.6060 H 0 0 0 0 0 0 0.1210 -4.7513 0.6739 H 0 0 0 0 0 0 -0.0331 -2.3621 -2.3098 H 0 0 0 0 0 0 -0.0853 0.1062 -2.0852 H 0 0 0 0 0 0 0.0770 -2.7422 1.9961 H 0 0 0 0 0 0 -0.5629 0.6481 2.4133 H 0 0 0 0 0 0 0.5555 1.6804 0.9330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03977448 > 2_R_19_4_1_3 > -29.0681 > 0.000128429 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC03977448-869 $$$$ ZINC03978476 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.6110 -0.1406 2.7340 C 0 0 0 0 0 0 -0.7115 -0.0307 4.1359 C 0 0 0 0 0 0 0.3659 -0.4351 4.9445 C 0 0 0 0 0 0 1.5245 -0.9548 4.3499 C 0 0 0 0 0 0 1.6273 -1.0691 2.9534 C 0 0 0 0 0 0 0.5667 -0.6366 2.1193 C 0 0 0 0 0 0 0.6649 -0.7787 0.5908 C 0 0 2 0 0 0 2.0602 -0.3972 0.0382 C 0 0 0 0 0 0 2.4478 1.0671 0.1720 C 0 0 0 0 0 0 1.2332 1.9743 0.0563 C 0 0 0 0 0 0 1.4098 3.3737 0.0311 C 0 0 0 0 0 0 0.2921 4.2225 -0.0993 C 0 0 0 0 0 0 -1.0012 3.6776 -0.2124 C 0 0 0 0 0 0 -1.1799 2.2803 -0.1850 C 0 0 0 0 0 0 -0.0708 1.4241 -0.0361 C 0 0 0 0 0 0 -0.2932 0.0585 -0.0176 O 0 0 0 0 0 0 -2.0728 4.5124 -0.3480 O 0 0 0 0 0 0 2.6658 3.9012 0.1300 O 0 0 0 0 0 0 2.7846 -1.2207 -0.5268 O 0 0 0 0 0 0 0.4323 -2.1171 0.2279 O 0 0 0 0 0 0 2.5320 -1.3417 5.1733 O 0 0 0 0 0 0 0.3171 -0.3467 6.3072 O 0 0 0 0 0 0 -1.4542 0.1563 2.1277 H 0 0 0 0 0 0 -1.6184 0.3579 4.5743 H 0 0 0 0 0 0 2.5253 -1.4980 2.5329 H 0 0 0 0 0 0 3.1696 1.3236 -0.6028 H 0 0 0 0 0 0 0.4139 5.2955 -0.1209 H 0 0 0 0 0 0 -2.1664 1.8493 -0.2712 H 0 0 0 0 0 0 -2.9004 4.0673 -0.4498 H 0 0 0 0 0 0 2.6865 4.8463 0.1050 H 0 0 0 0 0 0 2.9264 1.2257 1.1378 H 0 0 0 0 0 0 1.0470 -2.2906 -0.4752 H 0 0 0 0 0 0 2.2138 -1.1743 6.0533 H 0 0 0 0 0 0 -0.5049 -0.0061 6.6253 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 19 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03978476 > 7_R_16_20_8_6 > 2.34545 > 0.000131151 > 1 > 7_R_16_20_8_6 > 7_R_16_20_8_6 > ZINC03978476-870 $$$$ ZINC03980397 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.4301 -1.1157 0.7779 C 0 0 0 0 0 0 -0.2093 -0.2572 1.0388 C 0 0 0 0 0 0 0.9039 -0.7524 1.6222 C 0 0 0 0 0 0 2.0530 0.1149 1.8486 C 0 0 0 0 0 0 3.1030 -0.2501 2.3720 O 0 0 0 0 0 0 1.8857 1.3840 1.4340 N 0 0 0 0 0 0 2.6506 2.0202 1.5737 H 0 0 0 0 0 0 0.7382 1.8907 0.8294 C 0 0 0 0 0 0 -0.2691 1.0833 0.6444 N 0 0 0 0 0 0 0.8645 3.2487 0.5034 N 0 0 0 0 0 0 -0.0532 3.9772 -0.0532 C 0 0 0 0 0 0 -1.3149 3.5633 -0.4270 N 0 0 0 0 0 0 0.1776 5.3155 -0.3301 N 0 0 0 0 0 0 1.2515 6.1137 -0.1519 C 0 0 0 0 0 0 2.5446 5.6993 -0.5383 C 0 0 0 0 0 0 3.6484 6.5527 -0.3578 C 0 0 0 0 0 0 3.4657 7.8296 0.2065 C 0 0 0 0 0 0 2.1772 8.2651 0.5939 C 0 0 0 0 0 0 1.0757 7.3973 0.4059 C 0 0 0 0 0 0 1.9820 9.6045 1.1837 N 0 3 0 0 0 0 2.9696 10.3114 1.3571 O 0 0 0 0 0 0 0.8394 9.9510 1.4671 O 0 5 0 0 0 0 -2.3254 -0.5022 0.6714 H 0 0 0 0 0 0 -1.2982 -1.6904 -0.1392 H 0 0 0 0 0 0 -1.5964 -1.8130 1.5997 H 0 0 0 0 0 0 0.9568 -1.7879 1.9257 H 0 0 0 0 0 0 -1.6100 2.6033 -0.2813 H 0 0 0 0 0 0 -2.0009 4.0921 -0.9430 H 0 0 0 0 0 0 -0.6269 5.8781 -0.5506 H 0 0 0 0 0 0 2.6922 4.7190 -0.9700 H 0 0 0 0 0 0 4.6353 6.2252 -0.6511 H 0 0 0 0 0 0 4.3203 8.4773 0.3425 H 0 0 0 0 0 0 0.0911 7.7232 0.7086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03980397 > -26.9564 > 0.000105831 > 1 > ZINC03980397-871 $$$$ ZINC03980397 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.5437 -0.9675 0.7724 C 0 0 0 0 0 0 -0.2613 -0.1979 0.9970 C 0 0 0 0 0 0 0.8809 -0.8122 1.5242 C 0 0 0 0 0 0 1.9973 0.0146 1.6768 C 0 0 0 0 0 0 3.1530 -0.4952 2.1807 O 0 0 0 0 0 0 1.9661 1.3061 1.3383 N 0 0 0 0 0 0 3.0719 -1.4024 2.4119 H 0 0 0 0 0 0 0.8417 1.8122 0.8452 C 0 0 0 0 0 0 -0.2788 1.1003 0.6578 N 0 0 0 0 0 0 0.9222 3.1858 0.5253 N 0 0 0 0 0 0 0.0027 3.9256 -0.0145 C 0 0 0 0 0 0 -1.2582 3.5023 -0.3731 N 0 0 0 0 0 0 0.2165 5.2706 -0.2867 N 0 0 0 0 0 0 1.2743 6.0916 -0.1085 C 0 0 0 0 0 0 2.5964 5.6667 -0.3686 C 0 0 0 0 0 0 3.6767 6.5489 -0.1858 C 0 0 0 0 0 0 3.4446 7.8664 0.2519 C 0 0 0 0 0 0 2.1287 8.3138 0.5107 C 0 0 0 0 0 0 1.0508 7.4162 0.3236 C 0 0 0 0 0 0 1.8805 9.6958 0.9671 N 0 3 0 0 0 0 2.8459 10.4330 1.1389 O 0 0 0 0 0 0 0.7176 10.0456 1.1457 O 0 5 0 0 0 0 -2.3993 -0.3902 1.1232 H 0 0 0 0 0 0 -1.6765 -1.1702 -0.2901 H 0 0 0 0 0 0 -1.5325 -1.9170 1.3071 H 0 0 0 0 0 0 0.8868 -1.8572 1.7904 H 0 0 0 0 0 0 -1.4634 2.5189 -0.1948 H 0 0 0 0 0 0 -1.9440 3.9660 -0.9440 H 0 0 0 0 0 0 -0.6033 5.8110 -0.4981 H 0 0 0 0 0 0 2.7931 4.6559 -0.7004 H 0 0 0 0 0 0 4.6844 6.2093 -0.3778 H 0 0 0 0 0 0 4.2825 8.5348 0.3915 H 0 0 0 0 0 0 0.0458 7.7553 0.5292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03980397 > -94.7815 > 8.35084e-05 > 1 > ZINC03980397-872 $$$$ ZINC03980397 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.8731 -1.0671 -0.3202 C 0 0 0 0 0 0 -0.0093 -0.2695 0.6367 C 0 0 0 0 0 0 0.6633 -0.8202 1.6613 C 0 0 0 0 0 0 1.4821 0.0340 2.5231 C 0 0 0 0 0 0 2.1068 -0.4395 3.4700 O 0 0 0 0 0 0 1.5209 1.4026 2.2206 N 0 0 0 0 0 0 -0.3928 1.5005 -0.3889 H 0 0 0 0 0 0 0.8437 1.9042 1.2277 C 0 0 0 0 0 0 0.0698 1.0897 0.4065 N 0 0 0 0 0 0 0.9077 3.2686 0.9214 N 0 0 0 0 0 0 -0.1140 4.0125 0.6333 C 0 0 0 0 0 0 -1.4401 3.6277 0.7045 N 0 0 0 0 0 0 0.0507 5.3305 0.2357 N 0 0 0 0 0 0 1.1411 6.1065 0.0502 C 0 0 0 0 0 0 2.3023 5.6143 -0.5854 C 0 0 0 0 0 0 3.4173 6.4501 -0.7791 C 0 0 0 0 0 0 3.3780 7.7884 -0.3442 C 0 0 0 0 0 0 2.2227 8.3024 0.2884 C 0 0 0 0 0 0 1.1086 7.4508 0.4771 C 0 0 0 0 0 0 2.1763 9.7061 0.7434 N 0 3 0 0 0 0 3.1755 10.4006 0.5868 O 0 0 0 0 0 0 1.1357 10.1166 1.2485 O 0 5 0 0 0 0 -1.3310 -0.4374 -1.0836 H 0 0 0 0 0 0 -0.2731 -1.8259 -0.8242 H 0 0 0 0 0 0 -1.6708 -1.5735 0.2246 H 0 0 0 0 0 0 0.6141 -1.8825 1.8532 H 0 0 0 0 0 0 -1.7233 2.7899 1.1953 H 0 0 0 0 0 0 -2.2341 4.2140 0.4949 H 0 0 0 0 0 0 -0.7677 5.9140 0.2357 H 0 0 0 0 0 0 2.3464 4.5858 -0.9159 H 0 0 0 0 0 0 4.3042 6.0597 -1.2568 H 0 0 0 0 0 0 4.2410 8.4213 -0.4950 H 0 0 0 0 0 0 0.2288 7.8395 0.9688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03980397 > -8.73161 > 0.000115601 > 1 > ZINC03980397-873 $$$$ ZINC03980407 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.1396 -0.7211 -0.3492 C 0 0 0 0 0 0 0.1557 0.1099 0.4961 C 0 0 2 0 0 0 0.2223 1.1585 0.1996 H 0 0 0 0 0 0 0.5053 0.0203 1.9835 C 0 0 0 0 0 0 -0.2381 -0.6124 2.7352 O 0 0 0 0 0 0 1.6140 0.6559 2.3853 N 0 0 0 0 0 0 2.0647 0.6702 3.6667 N 0 0 0 0 0 0 3.1379 1.3216 3.9596 C 0 0 0 0 0 0 3.9147 2.1637 3.0281 C 0 0 0 0 0 0 3.2794 3.2323 2.3537 C 0 0 0 0 0 0 4.0050 4.0577 1.4735 C 0 0 0 0 0 0 5.3771 3.8256 1.2664 C 0 0 0 0 0 0 6.0206 2.7705 1.9401 C 0 0 0 0 0 0 5.2994 1.9387 2.8188 C 0 0 0 0 0 0 5.9709 0.9176 3.4326 O 0 0 0 0 0 0 -1.2137 -0.3296 0.2939 N 0 0 0 0 0 0 -2.0204 -0.0878 -0.7970 C 0 0 0 0 0 0 -3.4352 -0.6308 -0.5976 C 0 0 0 0 0 0 -3.7656 -1.2064 0.4408 O 0 0 0 0 0 0 -4.2778 -0.4311 -1.6246 N 0 0 0 0 0 0 -5.2159 -0.7761 -1.5286 H 0 0 0 0 0 0 -3.9656 0.1950 -2.7717 C 0 0 0 0 0 0 -4.7729 0.3509 -3.6781 O 0 0 0 0 0 0 -2.6898 0.6423 -2.8486 N 0 0 0 0 0 0 -2.4207 1.1177 -3.6991 H 0 0 0 0 0 0 -1.6821 0.5294 -1.8959 N 0 0 0 0 0 0 1.0935 -1.7788 -0.0854 H 0 0 0 0 0 0 2.1695 -0.3911 -0.2101 H 0 0 0 0 0 0 0.9168 -0.6365 -1.4132 H 0 0 0 0 0 0 2.1790 1.1498 1.7104 H 0 0 0 0 0 0 3.5159 1.2421 4.9795 H 0 0 0 0 0 0 2.2301 3.4321 2.5224 H 0 0 0 0 0 0 3.5124 4.8746 0.9647 H 0 0 0 0 0 0 5.9398 4.4587 0.5951 H 0 0 0 0 0 0 7.0751 2.5955 1.7801 H 0 0 0 0 0 0 5.4208 0.3178 3.9143 H 0 0 0 0 0 0 -1.6088 -0.7622 1.1295 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 16 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 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M END > ZINC03980407 > 2_R_16_4_1_3 > -12.2833 > 5.33899e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03980407-874 $$$$ ZINC03980793 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.9051 -1.2005 0.4120 C 0 0 0 0 0 0 -5.8780 -2.2825 0.1227 C 0 0 0 0 0 0 -4.6203 -2.0344 -0.0410 N 0 0 0 0 0 0 -4.1524 -0.7635 0.0106 N 0 0 0 0 0 0 -2.8591 -0.4173 -0.0770 C 0 0 0 0 0 0 -1.9501 -1.2460 -0.1904 O 0 0 0 0 0 0 -2.5760 1.0642 -0.0209 C 0 0 0 0 0 0 -1.3120 1.7273 -0.1019 C 0 0 0 0 0 0 -1.4707 3.0535 -0.0127 N 0 0 0 0 0 0 -2.8660 3.2691 0.1303 O 0 0 0 0 0 0 -3.4952 2.0353 0.1200 N 0 3 0 0 0 0 -4.7710 1.8710 0.2311 O 0 5 0 0 0 0 -0.1404 1.0817 -0.2480 N 0 0 0 0 0 0 -6.3408 -3.6957 0.0321 C 0 0 0 0 0 0 -7.6503 -3.9610 -0.4403 C 0 0 0 0 0 0 -8.1421 -5.2772 -0.5326 C 0 0 0 0 0 0 -7.3299 -6.3588 -0.1523 C 0 0 0 0 0 0 -6.0257 -6.1199 0.3142 C 0 0 0 0 0 0 -5.5255 -4.8062 0.4041 C 0 0 0 0 0 0 -4.2471 -4.6581 0.8638 O 0 0 0 0 0 0 -7.5958 -1.0833 -0.4222 H 0 0 0 0 0 0 -7.4878 -1.4641 1.2949 H 0 0 0 0 0 0 -6.4847 -0.2155 0.6065 H 0 0 0 0 0 0 -4.8363 -0.0145 0.1168 H 0 0 0 0 0 0 -0.1103 0.0677 -0.3017 H 0 0 0 0 0 0 0.7390 1.5755 -0.2969 H 0 0 0 0 0 0 -8.3022 -3.1580 -0.7472 H 0 0 0 0 0 0 -9.1438 -5.4567 -0.8963 H 0 0 0 0 0 0 -7.7024 -7.3707 -0.2200 H 0 0 0 0 0 0 -5.3989 -6.9510 0.6038 H 0 0 0 0 0 0 -3.9333 -3.7723 0.7131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 M CHG 2 11 1 12 -1 M END > ZINC03980793 > 57.1708 > 0.000102223 > 1 > ZINC03980793-875 $$$$ ZINC03984320 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.6511 2.3407 0.0068 C 0 0 0 0 0 0 2.4240 1.4431 0.0293 C 0 0 0 0 0 0 2.4684 0.1050 0.1433 C 0 0 0 0 0 0 1.2318 -0.6564 0.1336 C 0 0 0 0 0 0 0.0286 -0.0385 -0.0157 C 0 0 0 0 0 0 -0.0380 1.4343 -0.0811 C 0 0 0 0 0 0 -1.0812 2.0948 -0.1035 O 0 0 0 0 0 0 1.1665 2.0532 -0.0904 N 0 0 0 0 0 0 1.0903 3.4643 -0.1039 O 0 0 0 0 0 0 -1.2764 -0.8313 -0.0603 C 0 0 2 0 0 0 -1.9485 -0.3916 0.6790 H 0 0 0 0 0 0 -1.0362 -2.2666 0.3852 C 0 0 0 0 0 0 0.2085 -2.7750 0.5248 C 0 0 0 0 0 0 1.3313 -2.0190 0.2946 O 0 0 0 0 0 0 0.5227 -4.0639 0.9120 N 0 0 0 0 0 0 -2.1973 -3.0386 0.7023 C 0 0 0 0 0 0 -3.1164 -3.6830 0.9888 N 0 0 0 0 0 0 -1.9508 -0.7656 -1.4309 C 0 0 0 0 0 0 -3.1533 -0.0537 -1.6087 C 0 0 0 0 0 0 -3.7324 -0.0164 -2.8873 C 0 0 0 0 0 0 -3.0861 -0.6860 -3.9394 C 0 0 0 0 0 0 -1.9331 -1.3629 -3.7816 N 0 0 0 0 0 0 -1.3817 -1.3985 -2.5555 C 0 0 0 0 0 0 3.5308 3.1772 -0.6825 H 0 0 0 0 0 0 3.8429 2.7400 1.0028 H 0 0 0 0 0 0 4.5309 1.7820 -0.3127 H 0 0 0 0 0 0 3.4160 -0.4067 0.2323 H 0 0 0 0 0 0 0.1465 3.5945 -0.1054 H 0 0 0 0 0 0 -0.1738 -4.7792 1.0813 H 0 0 0 0 0 0 1.4833 -4.3771 0.9522 H 0 0 0 0 0 0 -3.6243 0.4592 -0.7825 H 0 0 0 0 0 0 -4.6539 0.5185 -3.0623 H 0 0 0 0 0 0 -3.5047 -0.6753 -4.9350 H 0 0 0 0 0 0 -0.4555 -1.9476 -2.4684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 M END > ZINC03984320 > 10_S_5_12_18_11 > 35.2786 > 7.22868e-05 > 1 > 10_S_5_12_18_11 > 10_S_5_12_18_11 > ZINC03984320-876 $$$$ ZINC03984531 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -1.8987 -0.0618 0.9455 C 0 0 0 0 0 0 -2.3290 1.3887 0.7756 C 0 0 0 0 0 0 -3.4920 1.7019 1.0137 O 0 0 0 0 0 0 -1.3688 2.2432 0.3821 N 0 0 0 0 0 0 -1.4596 3.6405 0.1353 C 0 0 0 0 0 0 -0.2596 4.3814 0.1444 C 0 0 0 0 0 0 -0.2700 5.7668 -0.1068 C 0 0 0 0 0 0 -1.4843 6.4337 -0.3849 C 0 0 0 0 0 0 -2.6828 5.6935 -0.4027 C 0 0 0 0 0 0 -2.6736 4.3085 -0.1515 C 0 0 0 0 0 0 -1.5445 7.7606 -0.6190 N 0 0 0 0 0 0 -0.4709 8.6338 -0.8096 C 0 0 0 0 0 0 -0.3632 9.9617 -0.5444 C 0 0 0 0 0 0 0.8501 10.6246 -0.9290 C 0 0 0 0 0 0 1.8710 11.0670 -1.2561 N 0 0 0 0 0 0 -1.3965 10.7758 0.1178 C 0 0 0 0 0 0 -1.5162 12.4236 -0.0281 S 0 0 0 0 0 0 -2.2537 10.0902 0.8981 N 0 0 0 0 0 0 -2.7509 -0.6779 1.2346 H 0 0 0 0 0 0 -1.4977 -0.4560 0.0119 H 0 0 0 0 0 0 -1.1396 -0.1482 1.7227 H 0 0 0 0 0 0 -0.4481 1.8439 0.2976 H 0 0 0 0 0 0 0.6827 3.8976 0.3552 H 0 0 0 0 0 0 0.6664 6.3026 -0.0724 H 0 0 0 0 0 0 -3.6259 6.1746 -0.6162 H 0 0 0 0 0 0 -3.6129 3.7771 -0.1914 H 0 0 0 0 0 0 -2.4774 8.1386 -0.7393 H 0 0 0 0 0 0 0.3772 8.1494 -1.2748 H 0 0 0 0 0 0 -2.0983 9.0977 1.0197 H 0 0 0 0 0 0 -2.9604 10.6008 1.4063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03984531 > 24.6817 > 7.67183e-05 > 1 > ZINC03984531-877 $$$$ ZINC03987688 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.0604 -2.7270 -0.6258 C 0 0 0 0 0 0 2.0651 -2.0865 0.1249 C 0 0 0 0 0 0 1.7425 -0.9683 0.9161 C 0 0 0 0 0 0 0.4161 -0.5050 0.9508 C 0 0 0 0 0 0 -0.6235 -1.1332 0.1995 C 0 0 0 0 0 0 -0.2677 -2.2534 -0.5896 C 0 0 0 0 0 0 -1.8272 -0.3925 0.4534 C 0 0 0 0 0 0 -1.5386 0.5999 1.3554 C 0 0 0 0 0 0 -0.1800 0.5478 1.6219 N 0 0 0 0 0 0 0.2938 1.2195 2.2121 H 0 0 0 0 0 0 -3.1462 -0.6770 -0.1411 C 0 0 0 0 0 0 -3.9491 0.2149 -0.6131 N 0 0 0 0 0 0 -3.5049 1.4912 -0.7167 N 0 0 0 0 0 0 -4.2765 2.5609 -0.9704 C 0 0 0 0 0 0 -5.4788 2.4802 -1.2198 O 0 0 0 0 0 0 -3.5982 3.9355 -0.9706 C 0 0 0 0 0 0 -2.5926 4.0653 0.0713 N 0 0 2 0 0 0 -1.2877 3.7713 -0.1256 N 0 0 0 0 0 0 -0.8283 4.0056 1.0863 C 0 0 0 0 0 0 -1.7656 4.3962 1.9862 N 0 0 0 0 0 0 -2.8849 4.4359 1.3368 N 0 0 0 0 0 0 0.5037 3.8262 1.4457 N 0 0 0 0 0 0 1.3102 -3.5850 -1.2348 H 0 0 0 0 0 0 3.0817 -2.4538 0.0923 H 0 0 0 0 0 0 2.5094 -0.4748 1.4934 H 0 0 0 0 0 0 -1.0257 -2.7506 -1.1759 H 0 0 0 0 0 0 -2.1819 1.3411 1.8140 H 0 0 0 0 0 0 -3.4567 -1.7215 -0.1849 H 0 0 0 0 0 0 -2.5156 1.6063 -0.5321 H 0 0 0 0 0 0 -3.1340 4.1078 -1.9414 H 0 0 0 0 0 0 -4.3510 4.7116 -0.8292 H 0 0 0 0 0 0 1.1628 3.8042 0.6829 H 0 0 0 0 0 0 0.7937 4.3119 2.2809 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC03987688 > -15.7234 > 0.000128217 > 1 > 17_R_21_18_16 > 17_R_21_18_16 > ZINC03987688-878 $$$$ ZINC03993152 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.4692 5.2077 -3.3712 C 0 0 0 0 0 0 2.4155 4.8647 -2.5035 C 0 0 0 0 0 0 1.9193 3.5467 -2.5215 C 0 0 0 0 0 0 2.4831 2.6456 -3.4472 C 0 0 0 0 0 0 3.4996 2.9640 -4.2737 N 0 0 0 0 0 0 3.9770 4.2230 -4.2349 C 0 0 0 0 0 0 0.7867 3.1527 -1.6216 C 0 0 0 0 0 0 -0.0547 3.9828 -1.2819 O 0 0 0 0 0 0 0.8158 1.8905 -1.1649 N 0 0 0 0 0 0 -0.1319 1.3475 -0.3603 N 0 0 0 0 0 0 0.0206 0.1542 0.1079 C 0 0 0 0 0 0 1.2344 -0.6865 0.0059 C 0 0 0 0 0 0 2.5225 -0.1460 0.2460 C 0 0 0 0 0 0 3.6740 -0.9561 0.1653 C 0 0 0 0 0 0 3.5483 -2.3225 -0.1422 C 0 0 0 0 0 0 2.2761 -2.8685 -0.3833 C 0 0 0 0 0 0 1.1251 -2.0665 -0.2959 C 0 0 0 0 0 0 -0.0658 -2.6866 -0.5345 O 0 0 0 0 0 0 2.1556 -4.1818 -0.7364 O 0 0 0 0 0 0 4.6449 -3.1322 -0.1824 O 0 0 0 0 0 0 3.8766 6.2079 -3.3788 H 0 0 0 0 0 0 2.0004 5.6024 -1.8311 H 0 0 0 0 0 0 2.1237 1.6297 -3.5242 H 0 0 0 0 0 0 4.7858 4.4521 -4.9131 H 0 0 0 0 0 0 1.5626 1.2688 -1.4310 H 0 0 0 0 0 0 -0.8299 -0.2905 0.6263 H 0 0 0 0 0 0 2.6336 0.8940 0.5193 H 0 0 0 0 0 0 4.6496 -0.5332 0.3596 H 0 0 0 0 0 0 0.1327 -3.5993 -0.7126 H 0 0 0 0 0 0 2.9488 -4.4713 -1.1663 H 0 0 0 0 0 0 4.5011 -3.9501 0.2718 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03993152 > -22.9572 > 9.20393e-05 > 1 > ZINC03993152-879 $$$$ ZINC03993160 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3500 5.2201 -0.2627 C 0 0 0 0 0 0 2.8889 3.9573 -0.1539 C 0 0 0 0 0 0 3.6851 2.7447 -0.0824 C 0 0 0 0 0 0 4.9542 2.5143 0.0415 N 0 0 0 0 0 0 5.8360 3.5005 0.2066 N 0 0 0 0 0 0 7.1676 3.3192 0.3122 C 0 0 0 0 0 0 7.7577 2.0363 0.2478 C 0 0 0 0 0 0 9.1538 1.8857 0.3619 C 0 0 0 0 0 0 9.9840 3.0176 0.5298 C 0 0 0 0 0 0 9.3908 4.2953 0.6096 C 0 0 0 0 0 0 7.9944 4.4459 0.4977 C 0 0 0 0 0 0 11.4721 2.8775 0.6661 C 0 0 0 0 0 0 12.1440 3.6673 1.3180 O 0 0 0 0 0 0 12.0335 1.8927 -0.0230 N 0 0 0 0 0 0 2.6864 1.6475 -0.1652 C 0 0 0 0 0 0 2.9912 0.4506 -0.1493 O 0 0 0 0 0 0 1.4416 2.2090 -0.2236 N 0 0 0 0 0 0 1.5695 3.6021 -0.2113 N 0 0 0 0 0 0 0.2193 1.5928 -0.3349 C 0 0 0 0 0 0 -0.1788 0.0472 -0.7944 S 0 0 0 0 0 0 -0.7927 2.4343 -0.0425 N 0 0 0 0 0 0 4.3950 5.4816 -0.2864 H 0 0 0 0 0 0 2.6599 6.0472 -0.3509 H 0 0 0 0 0 0 5.5081 4.4472 0.3280 H 0 0 0 0 0 0 7.1443 1.1557 0.1193 H 0 0 0 0 0 0 9.5738 0.8915 0.3329 H 0 0 0 0 0 0 10.0144 5.1659 0.7582 H 0 0 0 0 0 0 7.5706 5.4370 0.5587 H 0 0 0 0 0 0 11.4636 1.2989 -0.6010 H 0 0 0 0 0 0 13.0338 1.7936 0.0270 H 0 0 0 0 0 0 0.9983 4.0720 -0.9000 H 0 0 0 0 0 0 -1.7280 2.0552 -0.0835 H 0 0 0 0 0 0 -0.5930 3.3209 0.3915 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03993160 > 43.6024 > 3.54256e-05 > 1 > ZINC03993160-880 $$$$ ZINC03993203 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3783 -0.5939 0.6702 C 0 0 0 0 0 0 -1.4556 -0.4804 1.7052 C 0 0 0 0 0 0 -2.7574 -0.0936 1.5192 C 0 0 0 0 0 0 -3.5507 -0.1796 3.0547 S 0 0 0 0 0 0 -2.1686 -0.6692 3.8623 N 0 0 0 0 0 0 -1.1611 -0.7887 3.0458 N 0 0 0 0 0 0 -3.5249 0.3076 0.3216 C 0 0 0 0 0 0 -3.0962 0.0488 -0.8021 O 0 0 0 0 0 0 -4.6530 1.0044 0.5332 N 0 0 0 0 0 0 -5.4756 1.4567 -0.4476 N 0 0 0 0 0 0 -6.5183 2.1562 -0.1487 C 0 0 0 0 0 0 -6.8836 2.6662 1.1919 C 0 0 0 0 0 0 -5.9168 3.2898 2.0204 C 0 0 0 0 0 0 -6.2625 3.7678 3.3004 C 0 0 0 0 0 0 -7.5888 3.6508 3.7488 C 0 0 0 0 0 0 -8.5641 3.0675 2.9253 C 0 0 0 0 0 0 -8.2207 2.5649 1.6558 C 0 0 0 0 0 0 -9.2051 1.9596 0.9226 O 0 0 0 0 0 0 -9.8598 3.0195 3.3551 O 0 0 0 0 0 0 -7.9706 4.1099 4.9694 O 0 0 0 0 0 0 -0.6247 -1.3585 -0.0667 H 0 0 0 0 0 0 0.5813 -0.8595 1.1141 H 0 0 0 0 0 0 -0.2467 0.3467 0.1356 H 0 0 0 0 0 0 -4.9440 1.2061 1.4766 H 0 0 0 0 0 0 -7.2121 2.3885 -0.9578 H 0 0 0 0 0 0 -4.9013 3.4179 1.6728 H 0 0 0 0 0 0 -5.5196 4.2374 3.9296 H 0 0 0 0 0 0 -9.7795 1.4418 1.4690 H 0 0 0 0 0 0 -10.4536 3.1246 2.6247 H 0 0 0 0 0 0 -8.8968 3.9215 5.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03993203 > 4.19514 > 5.26257e-05 > 1 > ZINC03993203-881 $$$$ ZINC03993234 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 3.5020 3.1515 -0.1830 C 0 0 0 0 0 0 4.2497 1.9512 -0.2378 C 0 0 0 0 0 0 3.6016 0.7000 -0.1578 C 0 0 0 0 0 0 2.2023 0.6977 -0.0279 C 0 0 0 0 0 0 1.4496 1.8669 0.0203 C 0 0 0 0 0 0 2.0952 3.1207 -0.0514 C 0 0 0 0 0 0 0.0278 1.4718 0.1571 C 0 0 0 0 0 0 -1.0418 2.1653 0.2232 N 0 0 0 0 0 0 -1.0102 3.5531 0.1430 N 0 0 0 0 0 0 -0.9861 4.4458 1.1444 C 0 0 0 0 0 0 -0.9447 5.7136 0.7481 N 0 0 0 0 0 0 -0.9695 5.6531 -0.6357 N 0 0 0 0 0 0 -1.0211 4.3527 -0.9431 C 0 0 0 0 0 0 -1.0620 3.7178 -2.6377 S 0 0 0 0 0 0 -0.9865 4.0153 2.4531 N 0 0 0 0 0 0 0.0739 -0.0436 0.2022 C 0 0 0 0 0 0 -0.8862 -0.8002 0.3328 O 0 0 0 0 0 0 1.3563 -0.4071 0.0806 N 0 0 0 0 0 0 4.0115 4.1035 -0.2392 H 0 0 0 0 0 0 5.3251 1.9939 -0.3374 H 0 0 0 0 0 0 4.1685 -0.2193 -0.1935 H 0 0 0 0 0 0 1.5510 4.0506 -0.0025 H 0 0 0 0 0 0 -1.1789 4.9235 -3.2002 H 0 0 0 0 0 0 -1.2849 3.0687 2.6316 H 0 0 0 0 0 0 -1.1737 4.6994 3.1693 H 0 0 0 0 0 0 1.6750 -1.3627 0.0791 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 M END > ZINC03993234 > 19.5592 > 0.000108168 > 1 > ZINC03993234-882 $$$$ ZINC03997068 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.3365 -3.0936 2.3885 C 0 0 0 0 0 0 -6.1244 -2.4378 2.0604 O 0 0 0 0 0 0 -5.2506 -3.0441 1.2371 C 0 0 0 0 0 0 -5.4413 -4.1576 0.7449 O 0 0 0 0 0 0 -4.0255 -2.2309 0.9819 C 0 0 0 0 0 0 -3.0224 -2.7399 0.1264 C 0 0 0 0 0 0 -1.8548 -1.9966 -0.1369 C 0 0 0 0 0 0 -1.6684 -0.7289 0.4497 C 0 0 0 0 0 0 -2.6660 -0.2154 1.3080 C 0 0 0 0 0 0 -3.8340 -0.9581 1.5708 C 0 0 0 0 0 0 -0.5353 -0.0476 0.1850 N 0 0 0 0 0 0 -0.3954 1.2679 0.4018 N 0 0 0 0 0 0 0.7312 1.9170 0.3148 C 0 0 0 0 0 0 2.1279 1.3696 0.2688 C 0 0 0 0 0 0 3.2244 2.0485 0.1465 N 0 0 0 0 0 0 3.1391 3.4481 0.0551 C 0 0 0 0 0 0 4.1247 4.1624 -0.0824 O 0 0 0 0 0 0 1.9240 4.0354 0.1355 N 0 0 0 0 0 0 0.7313 3.4212 0.2696 C 0 0 0 0 0 0 -0.3053 4.0846 0.3429 O 0 0 0 0 0 0 2.2309 -0.0053 0.4146 N 0 0 0 0 0 0 -7.1413 -4.0436 2.8879 H 0 0 0 0 0 0 -7.9267 -2.4703 3.0599 H 0 0 0 0 0 0 -7.9286 -3.2865 1.4929 H 0 0 0 0 0 0 -3.1475 -3.7092 -0.3359 H 0 0 0 0 0 0 -1.1094 -2.4140 -0.7975 H 0 0 0 0 0 0 -2.5455 0.7539 1.7701 H 0 0 0 0 0 0 -4.5781 -0.5339 2.2292 H 0 0 0 0 0 0 0.0621 -0.4872 -0.5061 H 0 0 0 0 0 0 1.9108 5.0399 0.0866 H 0 0 0 0 0 0 3.1167 -0.4697 0.5475 H 0 0 0 0 0 0 1.4390 -0.5051 0.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03997068 > 32.9815 > 3.7918e-05 > 1 > ZINC03997068-883 $$$$ ZINC03997106 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -9.0367 5.8896 -0.4177 C 0 0 0 0 0 0 -7.5570 5.5356 -0.4739 C 0 0 0 0 0 0 -6.7559 6.3712 -0.8820 O 0 0 0 0 0 0 -7.2371 4.2921 -0.0759 N 0 0 0 0 0 0 -5.9596 3.6713 -0.0063 C 0 0 0 0 0 0 -5.9260 2.2632 0.0611 C 0 0 0 0 0 0 -4.6986 1.5795 0.1493 C 0 0 0 0 0 0 -3.4811 2.2886 0.1862 C 0 0 0 0 0 0 -3.5124 3.7008 0.1252 C 0 0 0 0 0 0 -4.7393 4.3859 0.0350 C 0 0 0 0 0 0 -2.3361 1.5774 0.2663 N 0 0 0 0 0 0 -1.0394 2.0618 0.4469 C 0 0 0 0 0 0 0.1132 1.3737 0.2529 C 0 0 0 0 0 0 0.0636 0.0152 -0.1874 C 0 0 0 0 0 0 0.0320 -1.0942 -0.5226 N 0 0 0 0 0 0 1.4543 1.9573 0.4738 C 0 0 0 0 0 0 1.7407 3.5172 0.9790 S 0 0 0 0 0 0 2.5040 1.1438 0.2415 N 0 0 0 0 0 0 -9.4196 5.7819 0.5971 H 0 0 0 0 0 0 -9.1903 6.9234 -0.7293 H 0 0 0 0 0 0 -9.6107 5.2463 -1.0843 H 0 0 0 0 0 0 -8.0195 3.7059 0.1649 H 0 0 0 0 0 0 -6.8414 1.6907 0.0382 H 0 0 0 0 0 0 -4.7048 0.5004 0.1937 H 0 0 0 0 0 0 -2.6083 4.2891 0.1363 H 0 0 0 0 0 0 -4.7158 5.4649 0.0029 H 0 0 0 0 0 0 -2.4582 0.5819 0.1308 H 0 0 0 0 0 0 -1.0155 3.0853 0.7877 H 0 0 0 0 0 0 2.3812 0.1894 -0.0666 H 0 0 0 0 0 0 3.4268 1.5282 0.3867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03997106 > 26.7176 > 5.73089e-05 > 1 > ZINC03997106-884 $$$$ ZINC03997213 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.1238 5.1235 4.5945 C 0 0 0 0 0 0 -0.9427 4.2286 3.4195 C 0 0 0 0 0 0 -0.3567 4.6204 2.2858 N 0 0 0 0 0 0 -0.2962 3.6061 1.3232 C 0 0 0 0 0 0 -0.8614 2.4315 1.7561 C 0 0 0 0 0 0 -1.4740 2.5532 3.3820 S 0 0 0 0 0 0 0.3324 3.8915 -0.0147 C 0 0 0 0 0 0 1.5048 2.9636 -0.3721 C 0 0 0 0 0 0 1.3635 1.8420 -0.9757 N 0 0 0 0 0 0 -0.0157 1.5574 -1.2285 O 0 0 0 0 0 0 2.8709 3.4711 -0.0346 C 0 0 0 0 0 0 3.0831 4.2136 1.1571 C 0 0 0 0 0 0 4.3575 4.7119 1.4987 C 0 0 0 0 0 0 5.4466 4.4680 0.6478 C 0 0 0 0 0 0 5.2604 3.7280 -0.5260 C 0 0 0 0 0 0 3.9960 3.2238 -0.8727 C 0 0 0 0 0 0 3.9237 2.5032 -2.0372 O 0 0 0 0 0 0 6.3118 3.4817 -1.3545 O 0 0 0 0 0 0 6.6966 4.9240 0.9227 O 0 0 0 0 0 0 -1.6573 6.0260 4.2965 H 0 0 0 0 0 0 -1.6962 4.6176 5.3718 H 0 0 0 0 0 0 -0.1523 5.4057 4.9998 H 0 0 0 0 0 0 -0.9489 1.5027 1.2115 H 0 0 0 0 0 0 0.6864 4.9224 -0.0469 H 0 0 0 0 0 0 -0.4259 3.8550 -0.7962 H 0 0 0 0 0 0 0.0201 0.7060 -1.6449 H 0 0 0 0 0 0 2.2682 4.4098 1.8376 H 0 0 0 0 0 0 4.4985 5.2766 2.4090 H 0 0 0 0 0 0 3.0790 2.0677 -2.0994 H 0 0 0 0 0 0 5.9415 2.9734 -2.0687 H 0 0 0 0 0 0 7.2458 4.6259 0.2057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03997213 > -1.14029 > 9.4647e-05 > 1 > ZINC03997213-885 $$$$ ZINC03997549 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.1076 6.6863 0.4408 C 0 0 0 0 0 0 1.1732 7.5828 -0.6434 C 0 0 0 0 0 0 0.0673 7.7290 -1.5120 C 0 0 0 0 0 0 -1.0894 6.9506 -1.2977 C 0 0 0 0 0 0 -1.1548 6.0379 -0.2258 C 0 0 0 0 0 0 -0.0553 5.9227 0.6542 C 0 0 0 0 0 0 -2.3198 5.2950 -0.0342 N 0 0 0 0 0 0 -2.3314 4.0185 -0.1052 C 0 0 0 0 0 0 -1.2644 3.0721 -0.5398 C 0 0 0 0 0 0 -0.3758 3.3873 -1.5970 C 0 0 0 0 0 0 0.6186 2.4774 -2.0091 C 0 0 0 0 0 0 0.7361 1.2256 -1.3775 C 0 0 0 0 0 0 -0.1508 0.8906 -0.3384 C 0 0 0 0 0 0 -1.1413 1.7997 0.0714 C 0 0 0 0 0 0 -1.9486 1.3717 1.0821 O 0 0 0 0 0 0 -0.0792 -0.3179 0.2975 O 0 0 0 0 0 0 0.1207 8.6684 -2.6772 C 0 0 0 0 0 0 -0.4206 8.4161 -3.7466 O 0 0 0 0 0 0 0.7376 9.8230 -2.4638 N 0 0 0 0 0 0 1.9495 6.5797 1.1091 H 0 0 0 0 0 0 2.0791 8.1477 -0.8078 H 0 0 0 0 0 0 -1.9322 7.0526 -1.9675 H 0 0 0 0 0 0 -0.1004 5.2413 1.4917 H 0 0 0 0 0 0 -3.2579 3.5196 0.1913 H 0 0 0 0 0 0 -0.4570 4.3350 -2.1092 H 0 0 0 0 0 0 1.2876 2.7432 -2.8151 H 0 0 0 0 0 0 1.5008 0.5354 -1.7017 H 0 0 0 0 0 0 -1.6327 0.4993 1.2945 H 0 0 0 0 0 0 0.6081 -0.8738 -0.0384 H 0 0 0 0 0 0 1.1041 10.0274 -1.5499 H 0 0 0 0 0 0 0.7587 10.4918 -3.2154 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03997549 > -22.9386 > 8.34848e-05 > 1 > ZINC03997549-886 $$$$ ZINC03997551 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.1001 0.9350 2.8721 C 0 0 0 0 0 0 3.6605 2.2171 2.7122 C 0 0 0 0 0 0 3.0522 3.1551 1.8468 C 0 0 0 0 0 0 1.8962 2.7859 1.1276 C 0 0 0 0 0 0 1.3409 1.4983 1.2686 C 0 0 0 0 0 0 1.9396 0.5793 2.1595 C 0 0 0 0 0 0 0.1892 1.1715 0.5520 N 0 0 0 0 0 0 0.1745 0.2346 -0.3179 C 0 0 0 0 0 0 1.3000 -0.5691 -0.8805 C 0 0 0 0 0 0 2.5548 0.0277 -1.1534 C 0 0 0 0 0 0 3.6169 -0.7191 -1.6968 C 0 0 0 0 0 0 3.4341 -2.0821 -1.9891 C 0 0 0 0 0 0 2.1891 -2.6886 -1.7423 C 0 0 0 0 0 0 1.1226 -1.9420 -1.1971 C 0 0 0 0 0 0 -0.0723 -2.5737 -0.9782 O 0 0 0 0 0 0 4.4523 -2.8208 -2.5159 O 0 0 0 0 0 0 3.6391 4.5192 1.6529 C 0 0 0 0 0 0 3.6153 5.0938 0.5715 O 0 0 0 0 0 0 4.1332 5.0981 2.7392 N 0 0 0 0 0 0 3.5605 0.2203 3.5385 H 0 0 0 0 0 0 4.5630 2.4699 3.2492 H 0 0 0 0 0 0 1.4359 3.4982 0.4567 H 0 0 0 0 0 0 1.5127 -0.4044 2.2917 H 0 0 0 0 0 0 -0.8009 -0.0362 -0.7305 H 0 0 0 0 0 0 2.7103 1.0771 -0.9513 H 0 0 0 0 0 0 4.5617 -0.2310 -1.8864 H 0 0 0 0 0 0 2.0638 -3.7348 -1.9790 H 0 0 0 0 0 0 -0.0686 -3.4895 -1.2130 H 0 0 0 0 0 0 5.2487 -2.3310 -2.6545 H 0 0 0 0 0 0 4.0673 4.6271 3.6252 H 0 0 0 0 0 0 4.5019 6.0302 2.6500 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03997551 > -5.15538 > 5.52694e-05 > 1 > ZINC03997551-887 $$$$ ZINC03998201 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.5318 2.4444 4.6751 C 0 0 0 0 0 0 4.8031 2.1558 3.3815 C 0 0 0 0 0 0 3.6477 1.3900 3.5436 N 0 0 0 0 0 0 2.8568 1.0206 2.5142 C 0 0 0 0 0 0 3.2728 1.5221 1.1935 C 0 0 0 0 0 0 4.4270 2.2284 1.1217 C 0 0 0 0 0 0 5.2104 2.5683 2.2264 N 0 0 0 0 0 0 4.9782 2.6701 -0.0555 O 0 0 0 0 0 0 4.4292 2.2603 -1.2482 C 0 0 0 0 0 0 3.2685 1.5625 -1.3068 C 0 0 0 0 0 0 2.4676 1.1915 -0.0601 C 0 0 2 0 0 0 2.3513 0.1068 -0.0830 H 0 0 0 0 0 0 1.0760 1.8257 -0.0557 C 0 0 0 0 0 0 -0.0770 1.0329 0.1061 C 0 0 0 0 0 0 -1.3327 1.6614 0.1097 C 0 0 0 0 0 0 -1.3877 3.0569 -0.0404 C 0 0 0 0 0 0 -0.2915 3.8248 -0.1859 N 0 0 0 0 0 0 0.9097 3.2195 -0.1912 C 0 0 0 0 0 0 2.7554 1.0846 -2.5531 C 0 0 0 0 0 0 2.3789 0.6920 -3.5761 N 0 0 0 0 0 0 5.2056 2.6359 -2.3293 N 0 0 0 0 0 0 1.8812 0.3015 2.7200 O 0 0 0 0 0 0 6.5454 2.0455 4.6280 H 0 0 0 0 0 0 5.5983 3.5214 4.8315 H 0 0 0 0 0 0 5.0291 2.0036 5.5362 H 0 0 0 0 0 0 -0.0036 -0.0380 0.2290 H 0 0 0 0 0 0 -2.2389 1.0868 0.2300 H 0 0 0 0 0 0 -2.3376 3.5709 -0.0401 H 0 0 0 0 0 0 1.7665 3.8674 -0.3062 H 0 0 0 0 0 0 6.0452 3.1839 -2.1960 H 0 0 0 0 0 0 4.9466 2.4613 -3.2923 H 0 0 0 0 0 0 3.3762 1.0724 4.4594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 22 2 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 3 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03998201 > 11_S_5_10_13_12 > 0.878172 > 8.27235e-05 > 1 > 11_S_5_10_13_12 > 11_S_5_10_13_12 > ZINC03998201-888 $$$$ ZINC03998201 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.6629 2.3957 4.6182 C 0 0 0 0 0 0 4.8149 2.1078 3.4006 C 0 0 0 0 0 0 3.6241 1.5663 3.6166 N 0 0 0 0 0 0 2.8620 1.3040 2.5491 C 0 0 0 0 0 0 3.2985 1.5871 1.2441 C 0 0 0 0 0 0 4.5842 2.1480 1.1433 C 0 0 0 0 0 0 5.3368 2.4121 2.2211 N 0 0 0 0 0 0 5.1668 2.4595 -0.0687 O 0 0 0 0 0 0 4.5172 2.1878 -1.2523 C 0 0 0 0 0 0 3.2791 1.6389 -1.2906 C 0 0 0 0 0 0 2.5179 1.2556 -0.0253 C 0 0 2 0 0 0 2.4737 0.1654 -0.0481 H 0 0 0 0 0 0 1.0745 1.7661 -0.0148 C 0 0 0 0 0 0 -0.0082 0.8794 -0.1947 C 0 0 0 0 0 0 -1.3130 1.3965 -0.1883 C 0 0 0 0 0 0 -1.4910 2.7804 -0.0254 C 0 0 0 0 0 0 -0.4634 3.6355 0.1301 N 0 0 0 0 0 0 0.7873 3.1418 0.1236 C 0 0 0 0 0 0 2.6438 1.3380 -2.5390 C 0 0 0 0 0 0 2.1618 1.0786 -3.5600 N 0 0 0 0 0 0 5.2767 2.5434 -2.3589 N 0 0 0 0 0 0 1.6333 0.7646 2.7666 O 0 0 0 0 0 0 6.2546 1.5178 4.8748 H 0 0 0 0 0 0 6.3412 3.2283 4.4313 H 0 0 0 0 0 0 5.0362 2.6519 5.4725 H 0 0 0 0 0 0 0.1538 -0.1806 -0.3296 H 0 0 0 0 0 0 -2.1680 0.7488 -0.3181 H 0 0 0 0 0 0 -2.4817 3.2107 -0.0201 H 0 0 0 0 0 0 1.5847 3.8605 0.2452 H 0 0 0 0 0 0 6.1903 2.9658 -2.2507 H 0 0 0 0 0 0 4.9594 2.4419 -3.3155 H 0 0 0 0 0 0 1.0389 1.0214 2.0786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 22 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 3 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03998201 > 11_S_5_10_13_12 > -50.7784 > 0.000114262 > 1 > 11_S_5_10_13_12 > 11_S_5_10_13_12 > ZINC03998201-889 $$$$ ZINC03998201 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.5713 2.5431 4.6499 C 0 0 0 0 0 0 4.7046 2.1369 3.4806 C 0 0 0 0 0 0 3.6164 1.4558 3.6694 N 0 0 0 0 0 0 2.8307 1.0960 2.5603 C 0 0 0 0 0 0 3.2720 1.5521 1.2231 C 0 0 0 0 0 0 4.4391 2.2296 1.1418 C 0 0 0 0 0 0 5.1878 2.5527 2.2529 N 0 0 0 0 0 0 4.9919 2.6369 -0.0482 O 0 0 0 0 0 0 4.4236 2.2368 -1.2347 C 0 0 0 0 0 0 3.2504 1.5613 -1.2799 C 0 0 0 0 0 0 2.4618 1.2031 -0.0245 C 0 0 2 0 0 0 2.3565 0.1171 -0.0330 H 0 0 0 0 0 0 1.0639 1.8214 -0.0301 C 0 0 0 0 0 0 -0.0874 1.0107 -0.0647 C 0 0 0 0 0 0 -1.3479 1.6293 -0.0698 C 0 0 0 0 0 0 -1.4098 3.0323 -0.0366 C 0 0 0 0 0 0 -0.3157 3.8160 -0.0010 N 0 0 0 0 0 0 0.8901 3.2201 0.0073 C 0 0 0 0 0 0 2.7109 1.0977 -2.5204 C 0 0 0 0 0 0 2.3158 0.7170 -3.5407 N 0 0 0 0 0 0 5.1929 2.5976 -2.3264 N 0 0 0 0 0 0 1.8164 0.4151 2.7048 O 0 0 0 0 0 0 6.5690 2.1138 4.5560 H 0 0 0 0 0 0 5.6560 3.6286 4.7061 H 0 0 0 0 0 0 5.1402 2.1907 5.5882 H 0 0 0 0 0 0 -0.0103 -0.0667 -0.0865 H 0 0 0 0 0 0 -2.2535 1.0418 -0.0960 H 0 0 0 0 0 0 -2.3636 3.5389 -0.0395 H 0 0 0 0 0 0 1.7452 3.8795 0.0385 H 0 0 0 0 0 0 6.0409 3.1372 -2.2180 H 0 0 0 0 0 0 4.9127 2.4212 -3.2837 H 0 0 0 0 0 0 6.0401 3.0773 2.1246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 22 2 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 3 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03998201 > 11_S_5_10_13_12 > 13.385 > 6.6951e-05 > 1 > 11_S_5_10_13_12 > 11_S_5_10_13_12 > ZINC03998201-890 $$$$ ZINC03998202 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.8615 0.4253 1.6514 C 0 0 0 0 0 0 -5.6485 1.2135 1.2098 C 0 0 0 0 0 0 -5.8813 2.5837 1.0837 N 0 0 0 0 0 0 -4.9292 3.4621 0.7046 C 0 0 0 0 0 0 -3.6204 2.8678 0.3845 C 0 0 0 0 0 0 -3.4713 1.5336 0.5688 C 0 0 0 0 0 0 -4.4958 0.6773 0.9771 N 0 0 0 0 0 0 -2.2814 0.8695 0.4018 O 0 0 0 0 0 0 -1.1339 1.5950 0.1814 C 0 0 0 0 0 0 -1.1559 2.9333 -0.0335 C 0 0 0 0 0 0 -2.4525 3.7400 -0.0676 C 0 0 1 0 0 0 -2.3414 4.5291 0.6779 H 0 0 0 0 0 0 -2.6925 4.3935 -1.4293 C 0 0 0 0 0 0 -2.9221 5.7793 -1.5334 C 0 0 0 0 0 0 -3.1437 6.3327 -2.8048 C 0 0 0 0 0 0 -3.1350 5.4802 -3.9211 C 0 0 0 0 0 0 -2.9263 4.1532 -3.8316 N 0 0 0 0 0 0 -2.7122 3.6264 -2.6125 C 0 0 0 0 0 0 0.0556 3.6772 -0.1878 C 0 0 0 0 0 0 1.0557 4.2539 -0.2859 N 0 0 0 0 0 0 -0.0042 0.7982 0.2219 N 0 0 0 0 0 0 -5.1869 4.6635 0.6637 O 0 0 0 0 0 0 -6.6494 -0.0897 2.5887 H 0 0 0 0 0 0 -7.7332 1.0630 1.7999 H 0 0 0 0 0 0 -7.1100 -0.3254 0.9008 H 0 0 0 0 0 0 -2.9324 6.4094 -0.6558 H 0 0 0 0 0 0 -3.3219 7.3908 -2.9245 H 0 0 0 0 0 0 -3.3039 5.8740 -4.9125 H 0 0 0 0 0 0 -2.5524 2.5585 -2.5789 H 0 0 0 0 0 0 -0.0822 -0.2009 0.3587 H 0 0 0 0 0 0 0.9306 1.1425 0.0421 H 0 0 0 0 0 0 -6.7896 2.9635 1.2936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 22 2 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 3 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03998202 > 11_R_5_10_13_12 > 0.878172 > 6.19912e-05 > 1 > 11_R_5_10_13_12 > 11_R_5_10_13_12 > ZINC03998202-891 $$$$ ZINC03998202 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.7841 0.3586 1.7629 C 0 0 0 0 0 0 -5.6614 1.2347 1.2564 C 0 0 0 0 0 0 -5.9733 2.4854 0.9462 N 0 0 0 0 0 0 -4.9904 3.2742 0.4979 C 0 0 0 0 0 0 -3.6737 2.8044 0.3584 C 0 0 0 0 0 0 -3.4654 1.4646 0.7317 C 0 0 0 0 0 0 -4.4599 0.6816 1.1742 N 0 0 0 0 0 0 -2.2249 0.8617 0.6775 O 0 0 0 0 0 0 -1.1123 1.5747 0.2897 C 0 0 0 0 0 0 -1.1783 2.8753 -0.0841 C 0 0 0 0 0 0 -2.4872 3.6590 -0.0804 C 0 0 1 0 0 0 -2.3662 4.3965 0.7150 H 0 0 0 0 0 0 -2.7284 4.4315 -1.3800 C 0 0 0 0 0 0 -2.6029 5.8363 -1.4210 C 0 0 0 0 0 0 -2.8232 6.4989 -2.6384 C 0 0 0 0 0 0 -3.1385 5.7368 -3.7757 C 0 0 0 0 0 0 -3.2440 4.3953 -3.7494 N 0 0 0 0 0 0 -3.0326 3.7589 -2.5839 C 0 0 0 0 0 0 0.0029 3.5984 -0.4508 C 0 0 0 0 0 0 0.9749 4.1698 -0.7168 N 0 0 0 0 0 0 0.0423 0.8046 0.3303 N 0 0 0 0 0 0 -5.3087 4.5525 0.1623 O 0 0 0 0 0 0 -6.8790 0.4638 2.8430 H 0 0 0 0 0 0 -7.7312 0.6418 1.3035 H 0 0 0 0 0 0 -6.5934 -0.6896 1.5322 H 0 0 0 0 0 0 -2.3481 6.4008 -0.5353 H 0 0 0 0 0 0 -2.7412 7.5739 -2.7088 H 0 0 0 0 0 0 -3.3099 6.2156 -4.7285 H 0 0 0 0 0 0 -3.1206 2.6823 -2.6052 H 0 0 0 0 0 0 0.0105 -0.1692 0.6053 H 0 0 0 0 0 0 0.9565 1.1460 0.0588 H 0 0 0 0 0 0 -4.7290 4.8650 -0.5149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 22 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 3 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03998202 > 11_R_5_10_13_12 > -50.7784 > 8.25646e-05 > 1 > 11_R_5_10_13_12 > 11_R_5_10_13_12 > ZINC03998202-892 $$$$ ZINC03998202 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.8414 0.3323 1.5969 C 0 0 0 0 0 0 -5.7572 1.2973 1.1762 C 0 0 0 0 0 0 -6.0160 2.5606 1.0326 N 0 0 0 0 0 0 -4.9856 3.4318 0.6373 C 0 0 0 0 0 0 -3.6528 2.8480 0.3653 C 0 0 0 0 0 0 -3.4900 1.5229 0.5781 C 0 0 0 0 0 0 -4.5236 0.7035 0.9781 N 0 0 0 0 0 0 -2.2840 0.8802 0.4363 O 0 0 0 0 0 0 -1.1459 1.6140 0.1974 C 0 0 0 0 0 0 -1.1848 2.9469 -0.0403 C 0 0 0 0 0 0 -2.4898 3.7357 -0.0750 C 0 0 1 0 0 0 -2.3914 4.5166 0.6807 H 0 0 0 0 0 0 -2.7190 4.4046 -1.4302 C 0 0 0 0 0 0 -2.7528 5.8076 -1.5498 C 0 0 0 0 0 0 -2.9653 6.3714 -2.8180 C 0 0 0 0 0 0 -3.1392 5.5129 -3.9162 C 0 0 0 0 0 0 -3.1111 4.1709 -3.8122 N 0 0 0 0 0 0 -2.9108 3.6341 -2.5954 C 0 0 0 0 0 0 0.0163 3.7016 -0.2211 C 0 0 0 0 0 0 1.0103 4.2848 -0.3395 N 0 0 0 0 0 0 -0.0053 0.8325 0.2431 N 0 0 0 0 0 0 -5.1913 4.6401 0.5335 O 0 0 0 0 0 0 -6.5822 -0.1494 2.5399 H 0 0 0 0 0 0 -7.7887 0.8556 1.7354 H 0 0 0 0 0 0 -6.9893 -0.4342 0.8359 H 0 0 0 0 0 0 -2.6192 6.4442 -0.6872 H 0 0 0 0 0 0 -2.9976 7.4426 -2.9501 H 0 0 0 0 0 0 -3.3047 5.9147 -4.9050 H 0 0 0 0 0 0 -2.8966 2.5549 -2.5491 H 0 0 0 0 0 0 -0.0568 -0.1667 0.3876 H 0 0 0 0 0 0 0.9215 1.1940 0.0522 H 0 0 0 0 0 0 -4.3394 -0.2809 1.1003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 22 2 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 3 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03998202 > 11_R_5_10_13_12 > 13.385 > 4.51036e-05 > 1 > 11_R_5_10_13_12 > 11_R_5_10_13_12 > ZINC03998202-893 $$$$ ZINC04000570 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.6561 -1.2847 -1.1332 C 0 0 0 0 0 0 -2.4663 -0.2968 -1.7411 C 0 0 0 0 0 0 -1.8128 0.8392 -2.2402 C 0 0 0 0 0 0 -0.4462 0.9966 -2.1568 C 0 0 0 0 0 0 0.3819 0.0336 -1.5600 C 0 0 0 0 0 0 -0.2434 -1.1195 -1.0234 C 0 0 0 0 0 0 0.5575 -2.0989 -0.4331 N 0 0 0 0 0 0 0.3982 -2.4831 0.7762 C 0 0 0 0 0 0 -0.4707 -1.9252 1.8519 C 0 0 0 0 0 0 -0.6915 -0.5303 1.9798 C 0 0 0 0 0 0 -1.5004 -0.0088 3.0106 C 0 0 0 0 0 0 -2.0914 -0.8790 3.9424 C 0 0 0 0 0 0 -1.8845 -2.2634 3.8267 C 0 0 0 0 0 0 -1.0733 -2.7848 2.8046 C 0 0 0 0 0 0 -0.9292 -4.1410 2.7880 O 0 0 0 0 0 0 -2.5019 -3.1155 4.6961 O 0 0 0 0 0 0 -2.8428 -0.3964 4.9737 O 0 0 0 0 0 0 -0.1534 2.2251 -2.7557 N 0 0 0 0 0 0 0.7698 2.6145 -2.8544 H 0 0 0 0 0 0 -1.2865 2.7996 -3.1885 C 0 0 0 0 0 0 -1.3775 3.8802 -3.7550 O 0 0 0 0 0 0 -2.3027 1.9768 -2.8854 N 0 0 0 0 0 0 -3.2715 2.1500 -3.0967 H 0 0 0 0 0 0 -2.1240 -2.1790 -0.7471 H 0 0 0 0 0 0 -3.5363 -0.4187 -1.8196 H 0 0 0 0 0 0 1.4525 0.1656 -1.5065 H 0 0 0 0 0 0 0.9817 -3.3504 1.0964 H 0 0 0 0 0 0 -0.2283 0.1574 1.2879 H 0 0 0 0 0 0 -1.6523 1.0580 3.0921 H 0 0 0 0 0 0 -1.4348 -4.4718 3.5230 H 0 0 0 0 0 0 -3.2850 -2.7024 5.0338 H 0 0 0 0 0 0 -2.5859 -0.7698 5.8045 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC04000570 > 2.13246 > 8.37033e-05 > 1 > ZINC04000570-894 $$$$ ZINC04010452 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.0768 3.1758 3.2489 C 0 0 0 0 0 0 -2.3832 3.4632 1.9055 C 0 0 0 0 0 0 -1.6759 2.8255 0.8682 C 0 0 0 0 0 0 -0.6559 1.8956 1.1659 C 0 0 0 0 0 0 -0.3542 1.6119 2.5172 C 0 0 0 0 0 0 -1.0623 2.2492 3.5540 C 0 0 0 0 0 0 0.1146 1.2213 0.0293 C 0 0 2 0 0 0 -0.4611 1.3888 -0.8825 H 0 0 0 0 0 0 0.2569 -0.2918 0.1960 C 0 0 0 0 0 0 1.7803 1.6483 -1.2313 H 0 0 0 0 0 0 1.4327 -0.7908 0.6785 C 0 0 0 0 0 0 2.5283 0.0067 1.0263 N 0 0 0 0 0 0 2.6068 1.2447 0.6667 C 0 0 0 0 0 0 1.5001 1.8721 -0.2020 C 0 0 2 0 0 0 1.5018 3.3468 -0.1350 C 0 0 0 0 0 0 1.5195 4.5049 -0.0906 N 0 0 0 0 0 0 3.6795 2.0472 0.9990 N 0 0 0 0 0 0 1.7554 -2.5212 1.0142 S 0 0 0 0 0 0 -0.8787 -1.1076 -0.2500 C 0 0 0 0 0 0 -2.0589 -0.8474 -0.0542 O 0 0 0 0 0 0 -0.5648 -2.1490 -1.0148 N 0 0 0 0 0 0 -2.6209 3.6644 4.0440 H 0 0 0 0 0 0 -3.1622 4.1734 1.6693 H 0 0 0 0 0 0 -1.9243 3.0575 -0.1573 H 0 0 0 0 0 0 0.4213 0.9035 2.7701 H 0 0 0 0 0 0 -0.8273 2.0255 4.5843 H 0 0 0 0 0 0 4.4324 1.7156 1.5837 H 0 0 0 0 0 0 3.7518 3.0357 0.7917 H 0 0 0 0 0 0 2.9674 -2.3554 1.5525 H 0 0 0 0 0 0 0.4005 -2.3982 -1.1593 H 0 0 0 0 0 0 -1.3197 -2.7210 -1.3571 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 11 2 0 0 0 10 14 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04010452 > 7_R_9_4_14_8 > 14_S_13_15_7_10 > 16.9182 > 6.28206e-05 > 1 > 7_R_9_4_14_8 > 14_S_13_15_7_10 > 7_R_9_4_14_8 > 14_S_13_15_7_10 > ZINC04010452-895 $$$$ ZINC04010452 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.1315 3.3122 3.5946 C 0 0 0 0 0 0 -2.8059 3.0983 2.3777 C 0 0 0 0 0 0 -2.1538 2.4432 1.3154 C 0 0 0 0 0 0 -0.8212 2.0008 1.4613 C 0 0 0 0 0 0 -0.1519 2.2123 2.6881 C 0 0 0 0 0 0 -0.8050 2.8674 3.7497 C 0 0 0 0 0 0 -0.1329 1.2839 0.3031 C 0 0 2 0 0 0 -0.6663 1.5901 -0.5993 H 0 0 0 0 0 0 -0.2388 -0.2620 0.4416 C 0 0 2 0 0 0 -1.1388 -0.5098 1.0072 H 0 0 0 0 0 0 0.9777 -0.8424 1.1789 C 0 0 0 0 0 0 2.1342 -0.2957 1.1536 N 0 0 0 0 0 0 2.3343 0.9178 0.4897 C 0 0 0 0 0 0 1.3132 1.7143 0.0856 C 0 0 0 0 0 0 1.5234 2.9356 -0.6270 C 0 0 0 0 0 0 1.7269 3.9087 -1.2214 N 0 0 0 0 0 0 3.6794 1.1653 0.3278 N 0 0 0 0 0 0 0.7659 -2.3387 2.1031 S 0 0 0 0 0 0 -0.4091 -0.9257 -0.9457 C 0 0 0 0 0 0 -1.5322 -1.1484 -1.3805 O 0 0 0 0 0 0 0.6551 -1.2211 -1.6932 N 0 0 0 0 0 0 -2.6326 3.8148 4.4094 H 0 0 0 0 0 0 -3.8255 3.4359 2.2587 H 0 0 0 0 0 0 -2.6862 2.2807 0.3885 H 0 0 0 0 0 0 0.8640 1.8707 2.8280 H 0 0 0 0 0 0 -0.2882 3.0275 4.6850 H 0 0 0 0 0 0 4.3563 0.5860 0.8059 H 0 0 0 0 0 0 4.0330 2.0617 0.0162 H 0 0 0 0 0 0 2.0251 -2.4106 2.5420 H 0 0 0 0 0 0 1.5904 -1.0410 -1.3535 H 0 0 0 0 0 0 0.4960 -1.6425 -2.5953 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04010452 > 7_S_14_4_9_8 > 9_S_11_19_7_10 > 22.3823 > 5.29432e-05 > 1 > 7_S_14_4_9_8 > 9_S_11_19_7_10 > 7_S_14_4_9_8 > 9_S_11_19_7_10 > ZINC04010452-896 $$$$ ZINC04024305 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -7.2433 4.8600 0.5513 C 0 0 0 0 0 0 -8.4676 5.5551 0.6090 C 0 0 0 0 0 0 -8.5811 6.8353 0.0351 C 0 0 0 0 0 0 -7.4690 7.4229 -0.5963 C 0 0 0 0 0 0 -6.2438 6.7299 -0.6550 C 0 0 0 0 0 0 -6.1204 5.4458 -0.0858 C 0 0 0 0 0 0 -4.8600 4.8095 -0.1828 N 0 0 0 0 0 0 -4.7570 3.6527 0.2712 N 0 0 0 0 0 0 -3.5064 3.0169 0.1930 C 0 0 0 0 0 0 -3.5021 1.7051 -0.1659 C 0 0 0 0 0 0 -2.3224 0.9650 -0.2632 N 0 0 0 0 0 0 -1.1960 1.5407 0.0070 C 0 0 0 0 0 0 -1.1365 2.8795 0.3933 N 0 0 0 0 0 0 -0.2582 3.3155 0.6105 H 0 0 0 0 0 0 -2.2221 3.6739 0.5167 C 0 0 0 0 0 0 -2.0800 4.8416 0.8815 O 0 0 0 0 0 0 0.0269 0.9141 -0.0546 N 0 0 0 0 0 0 -4.6125 0.9454 -0.4830 N 0 0 0 0 0 0 -10.0812 7.6831 0.1065 Cl 0 0 0 0 0 0 -7.1795 3.8812 1.0035 H 0 0 0 0 0 0 -9.3214 5.1075 1.0958 H 0 0 0 0 0 0 -7.5562 8.4063 -1.0341 H 0 0 0 0 0 0 -5.3927 7.1877 -1.1385 H 0 0 0 0 0 0 0.0980 -0.0575 -0.3204 H 0 0 0 0 0 0 0.9209 1.3309 0.1505 H 0 0 0 0 0 0 -4.5171 0.0036 -0.8325 H 0 0 0 0 0 0 -5.5270 1.3672 -0.5630 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC04024305 > -1.93821 > 0.000100403 > 1 > ZINC04024305-897 $$$$ ZINC04024305 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.3761 1.4464 0.7120 C 0 0 0 0 0 0 3.5373 2.2412 0.7853 C 0 0 0 0 0 0 3.5955 3.4725 0.1061 C 0 0 0 0 0 0 2.4909 3.9112 -0.6475 C 0 0 0 0 0 0 1.3283 3.1190 -0.7226 C 0 0 0 0 0 0 1.2606 1.8827 -0.0470 C 0 0 0 0 0 0 0.0603 1.1415 -0.1642 N 0 0 0 0 0 0 0.0196 0.0145 0.3666 N 0 0 0 0 0 0 -1.2065 -0.6815 0.2409 C 0 0 0 0 0 0 -1.2445 -2.0017 -0.2477 C 0 0 0 0 0 0 -2.3837 -2.6930 -0.3660 N 0 0 0 0 0 0 -3.4849 -2.0652 0.0094 C 0 0 0 0 0 0 -3.5945 -0.8467 0.5013 N 0 0 0 0 0 0 -2.4569 -0.1442 0.6246 C 0 0 0 0 0 0 -2.5451 1.1070 1.1603 O 0 0 0 0 0 0 -4.6435 -2.7618 -0.1185 N 0 0 0 0 0 0 -0.1393 -2.6500 -0.6317 N 0 0 0 0 0 0 5.0180 4.4424 0.1978 Cl 0 0 0 0 0 0 2.3587 0.5068 1.2450 H 0 0 0 0 0 0 4.3863 1.9074 1.3637 H 0 0 0 0 0 0 2.5374 4.8565 -1.1682 H 0 0 0 0 0 0 0.4864 3.4647 -1.3054 H 0 0 0 0 0 0 -1.6918 1.5080 1.1905 H 0 0 0 0 0 0 -5.4421 -2.3981 0.3742 H 0 0 0 0 0 0 -4.5627 -3.7561 -0.2468 H 0 0 0 0 0 0 0.7198 -2.1422 -0.7681 H 0 0 0 0 0 0 -0.2479 -3.5217 -1.1257 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC04024305 > -124.496 > 0.000179982 > 1 > ZINC04024305-898 $$$$ ZINC04024305 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.3295 1.4604 0.7938 C 0 0 0 0 0 0 3.5016 2.2419 0.8232 C 0 0 0 0 0 0 3.6034 3.3935 0.0204 C 0 0 0 0 0 0 2.5310 3.7670 -0.8110 C 0 0 0 0 0 0 1.3579 2.9874 -0.8418 C 0 0 0 0 0 0 1.2481 1.8287 -0.0458 C 0 0 0 0 0 0 0.0420 1.0931 -0.1289 N 0 0 0 0 0 0 -0.0158 0.0054 0.4774 N 0 0 0 0 0 0 -1.2249 -0.7023 0.3877 C 0 0 0 0 0 0 -1.2161 -1.8968 -0.2681 C 0 0 0 0 0 0 -2.4038 -2.6129 -0.3482 N 0 0 0 0 0 0 -3.5584 -2.1044 0.2306 C 0 0 0 0 0 0 -3.6272 -0.9861 0.8679 N 0 0 0 0 0 0 -2.4740 -0.2001 1.0108 C 0 0 0 0 0 0 -2.5176 0.8597 1.6348 O 0 0 0 0 0 0 -4.6840 -2.8745 0.0932 N 0 0 0 0 0 0 -0.0435 -2.3810 -0.8449 N 0 0 0 0 0 0 5.0406 4.3459 0.0559 Cl 0 0 0 0 0 0 2.2713 0.5872 1.4270 H 0 0 0 0 0 0 4.3231 1.9611 1.4656 H 0 0 0 0 0 0 2.6079 4.6537 -1.4226 H 0 0 0 0 0 0 0.5361 3.2830 -1.4780 H 0 0 0 0 0 0 -2.3916 -3.5037 -0.8140 H 0 0 0 0 0 0 -5.5530 -2.5529 0.4961 H 0 0 0 0 0 0 -4.7697 -3.7583 -0.3791 H 0 0 0 0 0 0 0.7923 -1.8071 -0.8099 H 0 0 0 0 0 0 0.0178 -3.1827 -1.4547 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC04024305 > 22.4318 > 0.000169749 > 1 > ZINC04024305-899 $$$$ ZINC04030519 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.0015 4.3512 -1.1325 C 0 0 0 0 0 0 -0.8733 3.4036 -0.7790 C 0 0 0 0 0 0 -1.1459 2.0461 -0.5117 C 0 0 0 0 0 0 -0.0973 1.1643 -0.1858 C 0 0 0 0 0 0 1.2320 1.6341 -0.1281 C 0 0 0 0 0 0 1.5040 2.9923 -0.3932 C 0 0 0 0 0 0 0.4553 3.8731 -0.7194 C 0 0 0 0 0 0 3.2958 3.6380 -0.3339 Br 0 0 0 0 0 0 2.2503 0.8115 0.1687 N 0 0 0 0 0 0 2.6190 -0.6793 -0.5900 S 0 0 0 0 0 0 4.0359 -0.9228 -0.2911 O 0 0 0 0 0 0 1.5604 -1.6196 -0.1945 O 0 0 0 0 0 0 2.4503 -0.2991 -2.2935 C 0 0 0 0 0 0 3.2877 0.5089 -3.1088 C 0 0 0 0 0 0 2.7145 0.5200 -4.3509 C 0 0 0 0 0 0 1.5717 -0.2365 -4.3515 O 0 0 0 0 0 0 1.4261 -0.7262 -3.0869 C 0 0 0 0 0 0 3.1371 1.1949 -5.5909 C 0 0 0 0 0 0 4.1247 1.9176 -5.6356 O 0 0 0 0 0 0 2.3845 0.9731 -6.6595 N 0 0 0 0 0 0 -2.1709 4.3511 -2.2096 H 0 0 0 0 0 0 -2.9282 4.0553 -0.6394 H 0 0 0 0 0 0 -1.7684 5.3703 -0.8220 H 0 0 0 0 0 0 -2.1600 1.6741 -0.5519 H 0 0 0 0 0 0 -0.3225 0.1286 0.0261 H 0 0 0 0 0 0 0.6802 4.9093 -0.9256 H 0 0 0 0 0 0 3.1050 1.3070 0.3754 H 0 0 0 0 0 0 4.1942 1.0230 -2.8241 H 0 0 0 0 0 0 0.5612 -1.3480 -2.9061 H 0 0 0 0 0 0 1.5858 0.3659 -6.5677 H 0 0 0 0 0 0 2.6394 1.4097 -7.5292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04030519 > -52.2709 > 7.24695e-05 > 1 > ZINC04030519-900 $$$$ ZINC04046793 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.4125 -0.1886 -0.3485 C 0 0 0 0 0 0 2.3152 1.2269 -0.2902 O 0 0 0 0 0 0 1.0738 1.8103 -0.1382 C 0 0 0 0 0 0 -0.1010 1.0549 0.1058 C 0 0 0 0 0 0 -1.3491 1.6820 0.3200 C 0 0 0 0 0 0 -1.4141 3.0915 0.2961 C 0 0 0 0 0 0 -0.2584 3.8541 0.0521 C 0 0 0 0 0 0 0.9810 3.2284 -0.1883 C 0 0 0 0 0 0 2.0410 4.0371 -0.4123 N 0 0 0 0 0 0 3.1385 3.8507 -1.2496 C 0 0 0 0 0 0 4.3055 4.5111 -1.0287 C 0 0 0 0 0 0 5.4492 4.3479 -1.9276 C 0 0 0 0 0 0 6.5403 4.8993 -1.8016 O 0 0 0 0 0 0 5.2303 3.4876 -3.0011 N 0 0 0 0 0 0 5.9935 3.3430 -3.6423 H 0 0 0 0 0 0 4.0456 2.8120 -3.2484 C 0 0 0 0 0 0 3.9181 2.0581 -4.2057 O 0 0 0 0 0 0 3.0058 3.0285 -2.3516 N 0 0 0 0 0 0 2.1651 2.4959 -2.5093 H 0 0 0 0 0 0 -2.5617 0.8775 0.5749 N 0 3 0 0 0 0 -2.4556 -0.3446 0.5804 O 0 0 0 0 0 0 -3.6180 1.4702 0.7686 O 0 5 0 0 0 0 1.8098 -0.5990 -1.1599 H 0 0 0 0 0 0 3.4492 -0.4671 -0.5374 H 0 0 0 0 0 0 2.1155 -0.6485 0.5949 H 0 0 0 0 0 0 -0.0656 -0.0224 0.1496 H 0 0 0 0 0 0 -2.3560 3.5940 0.4641 H 0 0 0 0 0 0 -0.3382 4.9315 0.0312 H 0 0 0 0 0 0 2.0458 4.8842 0.1377 H 0 0 0 0 0 0 4.4136 5.1695 -0.1792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04046793 > -15.8727 > 0.000119342 > 1 > ZINC04046793-901 $$$$ ZINC04085867 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.9053 -0.7053 -0.0064 C 0 0 0 0 0 0 0.2279 0.1557 0.0138 O 0 0 0 0 0 0 0.0203 1.5220 -0.0050 C 0 0 0 0 0 0 1.1021 2.4388 -0.0015 C 0 0 0 0 0 0 0.7713 3.8141 -0.0149 C 0 0 0 0 0 0 -0.5229 4.1911 -0.0457 N 0 0 0 0 0 0 -1.4408 3.2528 -0.0505 C 0 0 0 0 0 0 -1.2592 1.9522 -0.0239 N 0 0 0 0 0 0 -2.7267 3.6786 -0.0828 N 0 0 0 0 0 0 1.8575 4.7328 -0.0174 N 0 0 0 0 0 0 1.8699 6.0663 0.1547 C 0 0 0 0 0 0 0.8773 6.7657 0.3460 O 0 0 0 0 0 0 3.1981 6.7176 0.0736 C 0 0 0 0 0 0 3.5152 8.0470 -0.0397 C 0 0 0 0 0 0 4.9207 8.2917 -0.0744 C 0 0 0 0 0 0 5.6635 7.1434 0.0208 C 0 0 0 0 0 0 4.6473 5.7338 0.1605 S 0 0 0 0 0 0 2.5006 2.0582 0.0202 N 0 0 0 0 0 0 2.7401 0.8704 0.0289 O 0 0 0 0 0 0 -1.5009 -0.5582 -0.9086 H 0 0 0 0 0 0 -0.5717 -1.7425 0.0056 H 0 0 0 0 0 0 -1.5387 -0.5499 0.8682 H 0 0 0 0 0 0 -2.8759 4.6520 0.1285 H 0 0 0 0 0 0 -3.4343 3.0120 0.1734 H 0 0 0 0 0 0 2.7655 4.3198 -0.1412 H 0 0 0 0 0 0 2.7820 8.8393 -0.0972 H 0 0 0 0 0 0 5.3282 9.2890 -0.1637 H 0 0 0 0 0 0 6.7400 7.0397 0.0232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 M END > ZINC04085867 > -104.966 > 0.000202145 > 1 > ZINC04085867-902 $$$$ ZINC04105466 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.6650 -0.7561 -0.1836 C 0 0 0 0 0 0 2.4828 -0.0056 -0.1177 C 0 0 0 0 0 0 1.2217 -0.6332 -0.0078 C 0 0 0 0 0 0 -0.0032 0.0761 0.0582 C 0 0 0 0 0 0 -1.2179 -0.6149 0.1785 C 0 0 0 0 0 0 -1.2240 -2.0164 0.2296 C 0 0 0 0 0 0 -0.0309 -2.7704 0.1619 C 0 0 0 0 0 0 1.1864 -2.0583 0.0410 C 0 0 0 0 0 0 2.3665 -2.8383 -0.0280 C 0 0 0 0 0 0 3.5994 -2.1562 -0.1408 C 0 0 0 0 0 0 2.3172 -4.3447 0.0098 C 0 0 0 0 0 0 3.3769 -4.9768 -0.0538 O 0 0 0 0 0 0 1.1108 -4.9560 0.1221 N 0 0 0 0 0 0 -0.0624 -4.2777 0.2301 C 0 0 0 0 0 0 -1.1503 -4.8340 0.4074 O 0 0 0 0 0 0 1.0776 -6.4354 0.0676 C 0 0 0 0 0 0 1.2984 -6.9494 -1.3694 C 0 0 1 0 0 0 2.2888 -6.6767 -1.7388 H 0 0 0 0 0 0 1.1187 -8.4684 -1.5093 C 0 0 0 0 0 0 1.0957 -8.7859 -2.8935 O 0 0 0 0 0 0 0.3361 -6.3910 -2.2296 O 0 0 0 0 0 0 -0.0349 1.4176 0.0052 N 0 0 0 0 0 0 4.6208 -0.2588 -0.2677 H 0 0 0 0 0 0 2.5532 1.0706 -0.1479 H 0 0 0 0 0 0 -2.1556 -0.0812 0.2341 H 0 0 0 0 0 0 -2.1721 -2.5275 0.3230 H 0 0 0 0 0 0 4.5193 -2.7223 -0.1967 H 0 0 0 0 0 0 1.8463 -6.8472 0.7242 H 0 0 0 0 0 0 0.1451 -6.8447 0.4593 H 0 0 0 0 0 0 1.9314 -9.0000 -1.0114 H 0 0 0 0 0 0 0.1832 -8.7951 -1.0510 H 0 0 0 0 0 0 1.0101 -9.7241 -2.9885 H 0 0 0 0 0 0 0.3201 -7.0040 -2.9615 H 0 0 0 0 0 0 0.7848 1.9206 -0.2982 H 0 0 0 0 0 0 -0.9127 1.8940 -0.1403 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC04105466 > 17_S_21_19_16_18 > 0.906651 > 7.83797e-05 > 1 > 17_S_21_19_16_18 > 17_S_21_19_16_18 > ZINC04105466-903 $$$$ ZINC04114892 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.6651 1.4173 -0.0713 C 0 0 0 0 0 0 -3.7948 2.2588 -0.0921 C 0 0 0 0 0 0 -3.6298 3.6571 -0.0699 C 0 0 0 0 0 0 -2.3372 4.2107 -0.0271 C 0 0 0 0 0 0 -1.2079 3.3690 -0.0064 C 0 0 0 0 0 0 -1.3614 1.9654 -0.0283 C 0 0 0 0 0 0 -0.1640 1.1100 -0.0059 C 0 0 0 0 0 0 -0.2405 -0.1735 -0.0242 N 0 0 0 0 0 0 0.9017 -0.8505 -0.0011 N 0 0 0 0 0 0 0.9871 -2.2305 -0.0160 C 0 0 0 0 0 0 2.4424 -2.6931 0.0185 C 0 0 0 0 0 0 3.3706 -1.8801 0.0544 O 0 0 0 0 0 0 2.6278 -4.0238 0.0069 N 0 0 0 0 0 0 3.5718 -4.3652 0.0287 H 0 0 0 0 0 0 1.6454 -4.9404 -0.0319 C 0 0 0 0 0 0 1.8699 -6.1433 -0.0408 O 0 0 0 0 0 0 0.3912 -4.4318 -0.0602 N 0 0 0 0 0 0 -0.3747 -5.0908 -0.0897 H 0 0 0 0 0 0 0.0074 -3.0933 -0.0540 N 0 0 0 0 0 0 -4.7130 4.4832 -0.0895 O 0 0 0 0 0 0 -2.8066 0.3456 -0.0887 H 0 0 0 0 0 0 -4.7800 1.8177 -0.1249 H 0 0 0 0 0 0 -2.2126 5.2838 -0.0102 H 0 0 0 0 0 0 -0.2236 3.8127 0.0264 H 0 0 0 0 0 0 0.8090 1.6038 0.0272 H 0 0 0 0 0 0 1.7968 -0.3734 0.0297 H 0 0 0 0 0 0 -5.5406 4.0286 -0.1182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 27 1 0 0 0 M END > ZINC04114892 > 2.26386 > 0.000128027 > 1 > ZINC04114892-904 $$$$ ZINC04115332 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.0526 -0.9291 1.4528 C 0 0 0 0 0 0 1.0809 -0.0085 0.7923 C 0 0 0 0 0 0 1.2783 1.1631 0.1095 C 0 0 0 0 0 0 -0.0505 1.5323 -0.2636 C 0 0 0 0 0 0 -0.9809 0.6953 0.1444 N 0 0 0 0 0 0 -0.7287 -1.0509 1.2124 H 0 0 0 0 0 0 -0.2761 -0.2521 0.7881 N 0 0 0 0 0 0 -0.4878 2.6207 -0.9394 O 0 0 0 0 0 0 2.6072 1.8495 -0.1660 C 0 0 0 0 0 0 3.0353 2.7881 0.9667 C 0 0 0 0 0 0 2.1067 3.4127 1.8252 C 0 0 0 0 0 0 2.5834 4.2636 2.8371 C 0 0 0 0 0 0 3.9693 4.4570 2.9550 C 0 0 0 0 0 0 4.8653 3.8683 2.1417 N 0 0 0 0 0 0 4.4034 3.0554 1.1712 C 0 0 0 0 0 0 2.7185 2.5052 -1.5278 C 0 0 0 0 0 0 2.4560 3.7896 -1.9354 C 0 0 0 0 0 0 2.7332 3.8362 -3.2863 N 0 0 0 0 0 0 3.1638 2.6631 -3.7861 N 0 0 0 0 0 0 2.6305 4.6540 -3.8717 H 0 0 0 0 0 0 3.1478 1.8768 -2.7320 C 0 0 0 0 0 0 3.5492 0.5978 -2.9227 O 0 0 0 0 0 0 1.9743 4.9944 -1.1956 C 0 0 0 0 0 0 2.6286 -1.4782 0.7074 H 0 0 0 0 0 0 2.7533 -0.3684 2.0723 H 0 0 0 0 0 0 1.5482 -1.6537 2.0921 H 0 0 0 0 0 0 -1.4119 2.5076 -1.0933 H 0 0 0 0 0 0 3.3663 1.0661 -0.1478 H 0 0 0 0 0 0 1.0440 3.2559 1.7135 H 0 0 0 0 0 0 1.9006 4.7591 3.5109 H 0 0 0 0 0 0 4.3690 5.1038 3.7220 H 0 0 0 0 0 0 5.1515 2.6044 0.5357 H 0 0 0 0 0 0 3.7353 0.4938 -3.8424 H 0 0 0 0 0 0 1.1052 4.7517 -0.5851 H 0 0 0 0 0 0 2.7523 5.3764 -0.5344 H 0 0 0 0 0 0 1.6862 5.7947 -1.8768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04115332 > -47.182 > 9.06456e-05 > 1 > ZINC04115332-905 $$$$ ZINC04115332 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.4907 0.7958 2.3023 C 0 0 0 0 0 0 0.0116 1.8117 1.2848 C 0 0 0 0 0 0 0.6566 2.3582 0.2366 C 0 0 0 0 0 0 -0.2953 3.2799 -0.4030 C 0 0 0 0 0 0 -1.3910 3.2543 0.3674 N 0 0 0 0 0 0 -1.8064 2.3583 2.2174 H 0 0 0 0 0 0 -1.2462 2.3332 1.3750 N 0 0 0 0 0 0 -0.2141 3.9236 -1.4450 O 0 0 0 0 0 0 2.0889 2.0197 -0.2240 C 0 0 2 0 0 0 3.1511 2.0663 0.8764 C 0 0 0 0 0 0 4.1647 1.0917 0.9309 C 0 0 0 0 0 0 5.1145 1.1551 1.9638 C 0 0 0 0 0 0 5.0156 2.1966 2.9013 C 0 0 0 0 0 0 4.0541 3.1365 2.8598 N 0 0 0 0 0 0 3.1548 3.0810 1.8568 C 0 0 0 0 0 0 2.5493 2.8170 -1.4327 C 0 0 0 0 0 0 2.7172 2.3793 -2.7200 C 0 0 0 0 0 0 3.1536 3.4613 -3.4557 N 0 0 0 0 0 0 3.2802 4.5838 -2.7258 N 0 0 0 0 0 0 3.3562 3.4530 -4.4458 H 0 0 0 0 0 0 2.9039 4.1969 -1.5252 C 0 0 0 0 0 0 2.9073 5.1421 -0.5562 O 0 0 0 0 0 0 2.5019 1.0358 -3.3322 C 0 0 0 0 0 0 1.2669 1.2241 2.9371 H 0 0 0 0 0 0 -0.3238 0.4605 2.9446 H 0 0 0 0 0 0 0.9065 -0.0771 1.7986 H 0 0 0 0 0 0 -2.2732 3.7162 0.2035 H 0 0 0 0 0 0 2.0128 0.9715 -0.5122 H 0 0 0 0 0 0 4.2132 0.3036 0.1941 H 0 0 0 0 0 0 5.9059 0.4247 2.0377 H 0 0 0 0 0 0 5.7273 2.2743 3.7099 H 0 0 0 0 0 0 2.4014 3.8550 1.8553 H 0 0 0 0 0 0 3.1353 5.9621 -0.9626 H 0 0 0 0 0 0 1.4724 0.7091 -3.1843 H 0 0 0 0 0 0 2.6984 1.0479 -4.4043 H 0 0 0 0 0 0 3.1604 0.2959 -2.8772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04115332 > 9_R_3_16_10_28 > 1.1714 > 5.80963e-05 > 1 > 9_R_3_16_10_28 > 9_R_3_16_10_28 > ZINC04115332-906 $$$$ ZINC04115332 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.3882 0.3601 1.8165 C 0 0 0 0 0 0 0.1044 1.5681 0.9872 C 0 0 0 0 0 0 0.9208 2.3018 0.1673 C 0 0 0 0 0 0 0.0446 3.3293 -0.3029 C 0 0 0 0 0 0 -1.1863 3.2426 0.1532 N 0 0 0 0 0 0 -1.9534 1.8457 1.4616 H 0 0 0 0 0 0 -1.1402 2.1592 0.9485 N 0 0 0 0 0 0 0.2990 4.3672 -1.1338 O 0 0 0 0 0 0 2.3958 2.0482 -0.1181 C 0 0 2 0 0 0 3.2635 2.3624 1.1034 C 0 0 0 0 0 0 4.3162 1.5032 1.4711 C 0 0 0 0 0 0 5.0847 1.8136 2.6050 C 0 0 0 0 0 0 4.7742 2.9790 3.3253 C 0 0 0 0 0 0 3.7722 3.8096 2.9866 N 0 0 0 0 0 0 3.0500 3.5175 1.8861 C 0 0 0 0 0 0 2.8145 2.6693 -1.4578 C 0 0 0 0 0 0 2.4094 2.2779 -2.6786 C 0 0 0 0 0 0 2.9781 3.0734 -3.6324 N 0 0 0 0 0 0 3.7375 4.0172 -2.9785 N 0 0 0 0 0 0 2.5102 3.2906 -4.5024 H 0 0 0 0 0 0 3.7133 3.8100 -1.6550 C 0 0 0 0 0 0 4.3479 4.4751 -0.8413 O 0 0 0 0 0 0 1.4201 1.1974 -3.0638 C 0 0 0 0 0 0 1.2159 0.5520 2.5001 H 0 0 0 0 0 0 -0.4768 0.0692 2.4124 H 0 0 0 0 0 0 0.6635 -0.4845 1.1850 H 0 0 0 0 0 0 -0.4746 4.9068 -1.1640 H 0 0 0 0 0 0 2.5156 0.9779 -0.2862 H 0 0 0 0 0 0 4.5327 0.6152 0.8958 H 0 0 0 0 0 0 5.9006 1.1789 2.9157 H 0 0 0 0 0 0 5.3433 3.2476 4.2030 H 0 0 0 0 0 0 2.2655 4.2173 1.6379 H 0 0 0 0 0 0 4.2674 4.7075 -3.4888 H 0 0 0 0 0 0 0.4437 1.4049 -2.6243 H 0 0 0 0 0 0 1.2999 1.1337 -4.1454 H 0 0 0 0 0 0 1.7593 0.2270 -2.7008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04115332 > 9_S_16_3_10_28 > -0.474856 > 0.000117464 > 1 > 9_S_16_3_10_28 > 9_S_16_3_10_28 > ZINC04115332-907 $$$$ ZINC04117091 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.1911 -1.0890 -0.5676 C 0 0 0 0 0 0 -0.2423 -0.5816 -0.4910 C 0 0 0 0 0 0 -1.1620 -1.3372 -0.7913 O 0 0 0 0 0 0 -0.3898 0.6976 -0.1050 N 0 0 0 0 0 0 -1.5819 1.4530 0.0698 C 0 0 0 0 0 0 -1.4592 2.8581 0.1007 C 0 0 0 0 0 0 -2.5917 3.6730 0.2885 C 0 0 0 0 0 0 -3.8649 3.0952 0.4652 C 0 0 0 0 0 0 -3.9917 1.6903 0.4376 C 0 0 0 0 0 0 -2.8607 0.8738 0.2486 C 0 0 0 0 0 0 -4.9307 3.9049 0.6205 N 0 0 0 0 0 0 -6.0368 3.9298 1.4018 C 0 0 0 0 0 0 -6.9772 4.9926 1.3670 C 0 0 0 0 0 0 -8.0718 4.8423 2.2540 C 0 0 0 0 0 0 -8.2111 3.7844 3.0599 N 0 0 0 0 0 0 -7.2661 2.8556 3.0016 C 0 0 0 0 0 0 -6.1981 2.8742 2.2194 N 0 0 0 0 0 0 -9.0633 5.7309 2.4034 N 0 0 0 0 0 0 -6.8272 6.1648 0.4729 N 0 3 0 0 0 0 -7.8393 6.7050 0.0358 O 0 0 0 0 0 0 -5.6931 6.5465 0.1946 O 0 5 0 0 0 0 1.6828 -0.9997 0.4009 H 0 0 0 0 0 0 1.2053 -2.1399 -0.8588 H 0 0 0 0 0 0 1.7585 -0.5249 -1.3077 H 0 0 0 0 0 0 0.4688 1.2026 0.0399 H 0 0 0 0 0 0 -0.4954 3.3279 -0.0269 H 0 0 0 0 0 0 -2.4686 4.7462 0.3015 H 0 0 0 0 0 0 -4.9576 1.2240 0.5648 H 0 0 0 0 0 0 -3.0018 -0.1963 0.2518 H 0 0 0 0 0 0 -4.7820 4.8113 0.1921 H 0 0 0 0 0 0 -7.3802 2.0014 3.6519 H 0 0 0 0 0 0 -9.8724 5.4477 2.9343 H 0 0 0 0 0 0 -9.2107 6.4330 1.6890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04117091 > -67.2434 > 6.09579e-05 > 1 > ZINC04117091-908 $$$$ ZINC04123859 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.5186 1.9998 1.6606 C 0 0 0 0 0 0 2.2145 1.6993 1.1934 O 0 0 0 0 0 0 1.2669 2.6363 1.2727 C 0 0 0 0 0 0 1.4441 3.7659 1.7248 O 0 0 0 0 0 0 0.1007 2.0995 0.7555 N 0 0 0 0 0 0 -1.1711 2.7129 0.6106 C 0 0 0 0 0 0 -1.5408 3.9147 1.2603 C 0 0 0 0 0 0 -2.8264 4.4565 1.0733 C 0 0 0 0 0 0 -3.7593 3.8085 0.2367 C 0 0 0 0 0 0 -3.4002 2.6021 -0.3964 C 0 0 0 0 0 0 -2.1147 2.0594 -0.2095 C 0 0 0 0 0 0 -4.9948 4.3130 0.0554 N 0 0 0 0 0 0 -5.4699 5.5471 -0.3800 C 0 0 0 0 0 0 -6.7141 5.8897 -0.4707 N 0 0 0 0 0 0 -7.6888 5.0024 -0.0349 N 0 3 0 0 0 0 -8.3607 5.3055 0.9429 O 0 0 0 0 0 0 -7.8454 3.9387 -0.6306 O 0 5 0 0 0 0 -4.4871 6.4368 -0.7598 N 0 0 0 0 0 0 4.1703 1.1366 1.5277 H 0 0 0 0 0 0 3.9451 2.8384 1.1084 H 0 0 0 0 0 0 3.5016 2.2552 2.7210 H 0 0 0 0 0 0 0.2104 1.1633 0.4017 H 0 0 0 0 0 0 -0.8612 4.4371 1.9162 H 0 0 0 0 0 0 -3.0942 5.3707 1.5840 H 0 0 0 0 0 0 -4.1004 2.0875 -1.0388 H 0 0 0 0 0 0 -1.8584 1.1370 -0.7097 H 0 0 0 0 0 0 -5.6810 3.5672 0.0833 H 0 0 0 0 0 0 -3.5006 6.2218 -0.7423 H 0 0 0 0 0 0 -4.6862 7.3652 -1.1040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04123859 > -12.8422 > 7.39036e-05 > 1 > ZINC04123859-909 $$$$ ZINC04123863 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.2632 -0.4367 1.9172 C 0 0 0 0 0 0 2.2913 0.9974 1.4150 C 0 0 0 0 0 0 3.3120 1.8607 1.8644 C 0 0 0 0 0 0 3.3632 3.1952 1.4240 C 0 0 0 0 0 0 2.3989 3.6792 0.5166 C 0 0 0 0 0 0 1.3743 2.8206 0.0696 C 0 0 0 0 0 0 1.3038 1.4790 0.5204 C 0 0 0 0 0 0 0.2998 0.5737 0.0754 N 0 0 0 0 0 0 -0.9282 0.8344 -0.4040 C 0 0 0 0 0 0 -1.4220 1.9589 -0.4450 O 0 0 0 0 0 0 -1.7277 -0.3442 -0.7961 C 0 0 0 0 0 0 -3.1367 -0.5466 -0.7922 C 0 0 0 0 0 0 -3.3474 -1.8052 -1.2812 C 0 0 0 0 0 0 -2.1661 -2.3970 -1.6084 O 0 0 0 0 0 0 -1.1914 -1.4908 -1.3210 C 0 0 0 0 0 0 2.4292 4.9574 0.0897 N 0 0 0 0 0 0 3.4091 5.7460 -0.5072 C 0 0 0 0 0 0 3.2992 7.0015 -0.7980 N 0 0 0 0 0 0 2.1437 7.6757 -0.4294 N 0 3 0 0 0 0 2.2190 8.5306 0.4444 O 0 0 0 0 0 0 1.0822 7.3948 -0.9801 O 0 5 0 0 0 0 4.5726 5.0741 -0.8187 N 0 0 0 0 0 0 2.4042 -1.1347 1.0918 H 0 0 0 0 0 0 3.0538 -0.6183 2.6460 H 0 0 0 0 0 0 1.3109 -0.6534 2.4026 H 0 0 0 0 0 0 4.0613 1.5076 2.5580 H 0 0 0 0 0 0 4.1436 3.8483 1.7893 H 0 0 0 0 0 0 0.6494 3.2003 -0.6358 H 0 0 0 0 0 0 0.5046 -0.4032 0.1952 H 0 0 0 0 0 0 -3.8956 0.1519 -0.4695 H 0 0 0 0 0 0 -4.2303 -2.4014 -1.4642 H 0 0 0 0 0 0 -0.1880 -1.8144 -1.5570 H 0 0 0 0 0 0 1.4852 5.3290 0.0563 H 0 0 0 0 0 0 4.7059 4.0862 -0.6615 H 0 0 0 0 0 0 5.3585 5.5173 -1.2722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04123863 > 8.36344 > 0.000122381 > 1 > ZINC04123863-910 $$$$ ZINC04131535 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8695 2.5391 1.7943 C 0 0 0 0 0 0 3.1020 2.1600 0.5682 C 0 0 0 0 0 0 3.5870 2.0411 -0.7113 C 0 0 0 0 0 0 2.3453 1.5763 -1.8441 S 0 0 0 0 0 0 1.1970 1.5626 -0.5065 C 0 0 0 0 0 0 1.7356 1.8838 0.6704 N 0 0 0 0 0 0 -0.1780 1.2596 -0.5474 N 0 0 0 0 0 0 -0.9220 0.9142 -1.6093 C 0 0 0 0 0 0 -0.4874 0.8082 -2.7527 O 0 0 0 0 0 0 -2.4078 0.6357 -1.3733 C 0 0 0 0 0 0 -2.9661 0.8175 0.3544 S 0 0 0 0 0 0 -4.7485 0.4246 0.3015 C 0 0 0 0 0 0 -5.5678 0.4240 1.3074 N 0 0 0 0 0 0 -6.9076 0.1001 1.1035 C 0 0 0 0 0 0 -7.3903 -0.2173 -0.1185 C 0 0 0 0 0 0 -6.4853 -0.2232 -1.2667 C 0 0 0 0 0 0 -5.2089 0.1015 -0.9806 N 0 0 0 0 0 0 -6.8157 -0.4953 -2.4177 O 0 0 0 0 0 0 -7.6436 0.1449 2.2666 N 0 0 0 0 0 0 4.9196 2.7256 1.5693 H 0 0 0 0 0 0 3.4632 3.4437 2.2469 H 0 0 0 0 0 0 3.8278 1.7479 2.5430 H 0 0 0 0 0 0 4.5962 2.1972 -1.0612 H 0 0 0 0 0 0 -0.6512 1.3128 0.3408 H 0 0 0 0 0 0 -2.9763 1.3161 -2.0083 H 0 0 0 0 0 0 -2.6111 -0.3808 -1.7118 H 0 0 0 0 0 0 -8.4305 -0.4669 -0.2656 H 0 0 0 0 0 0 -4.5786 0.1008 -1.7615 H 0 0 0 0 0 0 -8.6315 -0.0617 2.3010 H 0 0 0 0 0 0 -7.2095 0.3917 3.1448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04131535 > -49.1225 > 0.000165666 > 1 > ZINC04131535-911 $$$$ ZINC04131535 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8210 1.9423 1.8617 C 0 0 0 0 0 0 3.0020 2.0775 0.6179 C 0 0 0 0 0 0 3.4027 2.6012 -0.5868 C 0 0 0 0 0 0 2.1269 2.5670 -1.7752 S 0 0 0 0 0 0 1.0819 1.8287 -0.5623 C 0 0 0 0 0 0 1.6742 1.6405 0.6181 N 0 0 0 0 0 0 -0.2614 1.4305 -0.7034 N 0 0 0 0 0 0 -1.0515 1.5401 -1.7820 C 0 0 0 0 0 0 -0.6956 2.0123 -2.8592 O 0 0 0 0 0 0 -2.4756 1.0123 -1.6307 C 0 0 0 0 0 0 -3.2634 1.4834 -0.0592 S 0 0 0 0 0 0 -4.8294 0.5843 -0.1876 C 0 0 0 0 0 0 -5.6236 0.8522 0.9189 N 0 0 0 0 0 0 -6.8734 0.2654 1.0291 C 0 0 0 0 0 0 -7.2869 -0.5627 0.0456 C 0 0 0 0 0 0 -6.4306 -0.8350 -1.1170 C 0 0 0 0 0 0 -5.1805 -0.2031 -1.1581 N 0 0 0 0 0 0 -6.8011 -1.5890 -2.0143 O 0 0 0 0 0 0 -7.7056 0.4991 2.1069 N 0 0 0 0 0 0 3.8943 0.8996 2.1710 H 0 0 0 0 0 0 4.8347 2.3159 1.7176 H 0 0 0 0 0 0 3.3771 2.5010 2.6857 H 0 0 0 0 0 0 4.3676 3.0051 -0.8532 H 0 0 0 0 0 0 -0.6780 1.0339 0.1226 H 0 0 0 0 0 0 -3.0874 1.3796 -2.4557 H 0 0 0 0 0 0 -2.4517 -0.0746 -1.7141 H 0 0 0 0 0 0 -8.2539 -1.0419 0.0904 H 0 0 0 0 0 0 -5.3001 1.4817 1.6372 H 0 0 0 0 0 0 -8.6197 0.0700 2.1661 H 0 0 0 0 0 0 -7.4778 1.1167 2.8725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04131535 > -27.1003 > 0.000197256 > 1 > ZINC04131535-912 $$$$ ZINC04131535 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8121 2.5800 1.6638 C 0 0 0 0 0 0 3.0294 2.2361 0.4371 C 0 0 0 0 0 0 3.4872 2.1999 -0.8572 C 0 0 0 0 0 0 2.2352 1.7483 -1.9841 S 0 0 0 0 0 0 1.1202 1.6250 -0.6239 C 0 0 0 0 0 0 1.6766 1.9058 0.5558 N 0 0 0 0 0 0 -0.2433 1.2744 -0.6539 N 0 0 0 0 0 0 -1.0006 0.9565 -1.7142 C 0 0 0 0 0 0 -0.5910 0.9242 -2.8721 O 0 0 0 0 0 0 -2.4634 0.6165 -1.4403 C 0 0 0 0 0 0 -2.9525 0.6992 0.3160 S 0 0 0 0 0 0 -4.6716 0.2511 0.2267 C 0 0 0 0 0 0 -5.3070 0.2267 1.3908 N 0 0 0 0 0 0 -6.5952 -0.1064 1.3469 C 0 0 0 0 0 0 -7.2523 -0.4146 0.1518 C 0 0 0 0 0 0 -6.4702 -0.3525 -1.0097 C 0 0 0 0 0 0 -5.1760 -0.0184 -0.9697 N 0 0 0 0 0 0 -7.0187 -0.6352 -2.2226 O 0 0 0 0 0 0 -7.2323 -0.1305 2.5171 N 0 0 0 0 0 0 3.3845 3.4449 2.1713 H 0 0 0 0 0 0 3.8157 1.7506 2.3712 H 0 0 0 0 0 0 4.8492 2.8159 1.4258 H 0 0 0 0 0 0 4.4812 2.4100 -1.2215 H 0 0 0 0 0 0 -0.7122 1.2604 0.2391 H 0 0 0 0 0 0 -3.0873 1.3001 -2.0169 H 0 0 0 0 0 0 -2.6576 -0.3879 -1.8178 H 0 0 0 0 0 0 -8.2969 -0.6827 0.1332 H 0 0 0 0 0 0 -7.9314 -0.8620 -2.1754 H 0 0 0 0 0 0 -8.2062 -0.3672 2.6122 H 0 0 0 0 0 0 -6.7222 0.0984 3.3572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04131535 > -179.547 > 0.000112368 > 1 > ZINC04131535-913 $$$$ ZINC04131900 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.5987 5.7840 -0.3688 C 0 0 0 0 0 0 0.3164 5.2308 -0.1115 O 0 0 0 0 0 0 0.1882 3.8601 0.0147 C 0 0 0 0 0 0 1.3150 2.9955 0.0100 C 0 0 0 0 0 0 1.1648 1.6048 0.1532 C 0 0 0 0 0 0 -0.1153 1.0511 0.3064 C 0 0 0 0 0 0 -1.2410 1.8929 0.3139 C 0 0 0 0 0 0 -1.1120 3.2940 0.1675 C 0 0 0 0 0 0 -2.3712 4.0875 0.1860 C 0 0 0 0 0 0 -2.4859 5.3303 -0.0457 N 0 0 0 0 0 0 -3.8312 5.8111 0.0649 N 0 0 0 0 0 0 -3.8619 7.0961 0.2295 C 0 0 0 0 0 0 -5.1864 7.7756 0.3495 C 0 0 0 0 0 0 -6.4274 7.3181 -0.2094 C 0 0 0 0 0 0 -7.3940 8.1488 0.0802 N 0 0 0 0 0 0 -6.7770 9.1648 0.8255 O 0 0 0 0 0 0 -5.4032 8.9111 0.9733 N 0 0 0 0 0 0 -6.6788 6.1691 -0.9731 N 0 0 0 0 0 0 -2.7616 7.9333 0.2855 N 0 0 0 0 0 0 1.5040 6.8622 -0.4956 H 0 0 0 0 0 0 2.2822 5.6105 0.4634 H 0 0 0 0 0 0 2.0313 5.3826 -1.2862 H 0 0 0 0 0 0 2.3190 3.3746 -0.0987 H 0 0 0 0 0 0 2.0346 0.9636 0.1475 H 0 0 0 0 0 0 -0.2348 -0.0173 0.4179 H 0 0 0 0 0 0 -2.2188 1.4477 0.4313 H 0 0 0 0 0 0 -3.2673 3.5052 0.4243 H 0 0 0 0 0 0 -5.9486 5.4696 -1.0193 H 0 0 0 0 0 0 -7.6283 5.8667 -1.1192 H 0 0 0 0 0 0 -1.8371 7.5333 0.2150 H 0 0 0 0 0 0 -2.8082 8.9199 0.4824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04131900 > 34.5708 > 0.000114551 > 1 > ZINC04131900-914 $$$$ ZINC04131911 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.0069 2.1529 0.1371 C 0 0 0 0 0 0 2.2448 1.6762 -0.3298 C 0 0 0 0 0 0 2.4681 0.2928 -0.4726 C 0 0 0 0 0 0 1.4438 -0.6380 -0.1404 C 0 0 0 0 0 0 0.2051 -0.1403 0.3230 C 0 0 0 0 0 0 -0.0134 1.2427 0.4621 C 0 0 0 0 0 0 -1.5343 1.8196 1.0332 Cl 0 0 0 0 0 0 1.6012 -2.1107 -0.2523 C 0 0 0 0 0 0 2.6917 -2.7082 -0.5228 N 0 0 0 0 0 0 2.5515 -4.1303 -0.5899 N 0 0 0 0 0 0 3.5442 -4.7495 -0.0308 C 0 0 0 0 0 0 3.5485 -6.2452 -0.0213 C 0 0 0 0 0 0 2.4095 -7.1051 -0.1894 C 0 0 0 0 0 0 2.7677 -8.3595 -0.1151 N 0 0 0 0 0 0 4.1515 -8.3209 0.1117 O 0 0 0 0 0 0 4.6103 -6.9947 0.1703 N 0 0 0 0 0 0 1.0676 -6.7616 -0.4087 N 0 0 0 0 0 0 4.6259 -4.1607 0.6024 N 0 0 0 0 0 0 3.6864 -0.1055 -0.9440 O 0 0 0 0 0 0 0.8397 3.2147 0.2436 H 0 0 0 0 0 0 3.0281 2.3757 -0.5844 H 0 0 0 0 0 0 -0.5938 -0.8199 0.5821 H 0 0 0 0 0 0 0.6882 -2.6898 -0.0779 H 0 0 0 0 0 0 0.8887 -5.8116 -0.7069 H 0 0 0 0 0 0 0.4471 -7.4741 -0.7594 H 0 0 0 0 0 0 4.7367 -3.1606 0.6343 H 0 0 0 0 0 0 5.4035 -4.6925 0.9641 H 0 0 0 0 0 0 3.7113 -1.0502 -1.0652 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC04131911 > 18.3935 > 0.000124249 > 1 > ZINC04131911-915 $$$$ ZINC04149774 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.5403 0.0119 1.0674 C 0 0 0 0 0 0 3.4412 -0.6977 0.5124 O 0 0 0 0 0 0 2.3474 0.0342 0.0996 C 0 0 0 0 0 0 2.3202 1.4463 -0.0045 C 0 0 0 0 0 0 1.1488 2.1236 -0.4144 C 0 0 0 0 0 0 -0.0023 1.3678 -0.7397 C 0 0 0 0 0 0 0.0221 -0.0363 -0.6555 C 0 0 0 0 0 0 1.1916 -0.6933 -0.2379 C 0 0 0 0 0 0 1.2257 -2.0498 -0.1453 O 0 0 0 0 0 0 1.1579 3.6545 -0.4920 C 0 0 2 0 0 0 0.9874 4.3403 0.8850 C 0 0 1 0 0 0 -0.4084 4.1759 1.4763 C 0 0 0 0 0 0 -1.8058 4.4195 0.3599 S 0 0 0 0 0 0 -1.0620 4.6106 -1.2430 C 0 0 0 0 0 0 0.2056 4.2366 -1.5289 C 0 0 0 0 0 0 0.7610 4.4347 -2.8306 C 0 0 0 0 0 0 1.1994 4.6318 -3.8827 N 0 0 0 0 0 0 -1.9644 5.1553 -2.1426 N 0 0 0 0 0 0 -0.6302 3.9214 2.6926 N 0 0 0 0 0 0 2.0701 3.9887 1.8237 C 0 0 0 0 0 0 2.9373 3.7173 2.5437 N 0 0 0 0 0 0 5.2753 -0.6990 1.4447 H 0 0 0 0 0 0 5.0353 0.6287 0.3163 H 0 0 0 0 0 0 4.2312 0.6409 1.9041 H 0 0 0 0 0 0 3.1976 2.0262 0.2384 H 0 0 0 0 0 0 -0.9193 1.8414 -1.0562 H 0 0 0 0 0 0 -0.8565 -0.6128 -0.9055 H 0 0 0 0 0 0 2.0866 -2.3018 0.1619 H 0 0 0 0 0 0 2.1567 3.9229 -0.8417 H 0 0 0 0 0 0 -1.7550 5.3015 -3.1239 H 0 0 0 0 0 0 -2.9173 5.3713 -1.8766 H 0 0 0 0 0 0 -1.6129 3.8535 2.9205 H 0 0 0 0 0 0 1.1207 5.4111 0.7324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 3 0 0 0 M END > ZINC04149774 > 10_S_15_5_11_29 > 11_R_12_20_10_33 > 42.8613 > 0.000102797 > 1 > 10_S_15_5_11_29 > 11_R_12_20_10_33 > 10_S_15_5_11_29 > 11_R_12_20_10_33 > ZINC04149774-916 $$$$ ZINC04149774 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.5154 0.1354 -1.1976 C 0 0 0 0 0 0 3.4036 -0.5751 -0.6709 O 0 0 0 0 0 0 2.3226 0.1556 -0.2228 C 0 0 0 0 0 0 2.2939 1.5681 -0.1211 C 0 0 0 0 0 0 1.1359 2.2437 0.3302 C 0 0 0 0 0 0 -0.0001 1.4837 0.6963 C 0 0 0 0 0 0 0.0255 0.0800 0.6109 C 0 0 0 0 0 0 1.1805 -0.5745 0.1523 C 0 0 0 0 0 0 1.2132 -1.9309 0.0569 O 0 0 0 0 0 0 1.1451 3.7784 0.3899 C 0 0 2 0 0 0 0.3209 4.4224 1.5327 C 0 0 1 0 0 0 -1.1466 4.7413 1.2302 C 0 0 0 0 0 0 -1.8826 4.3874 -0.3853 S 0 0 0 0 0 0 -0.4981 4.1632 -1.5151 C 0 0 0 0 0 0 0.8950 4.4486 -0.9751 C 0 0 2 0 0 0 1.9595 4.1426 -1.9467 C 0 0 0 0 0 0 2.8018 3.9052 -2.7034 N 0 0 0 0 0 0 -0.7441 3.8085 -2.7046 N 0 0 0 0 0 0 -1.8780 5.2839 2.1047 N 0 0 0 0 0 0 0.4886 3.7249 2.8223 C 0 0 0 0 0 0 0.6323 3.1766 3.8315 N 0 0 0 0 0 0 5.2508 -0.5748 -1.5755 H 0 0 0 0 0 0 4.2226 0.7795 -2.0285 H 0 0 0 0 0 0 5.0036 0.7364 -0.4293 H 0 0 0 0 0 0 3.1612 2.1479 -0.3978 H 0 0 0 0 0 0 -0.9065 1.9462 1.0547 H 0 0 0 0 0 0 -0.8410 -0.4991 0.8961 H 0 0 0 0 0 0 2.0687 -2.1869 -0.2608 H 0 0 0 0 0 0 2.1771 4.0203 0.6507 H 0 0 0 0 0 0 0.0591 3.6912 -3.3111 H 0 0 0 0 0 0 0.9656 5.5280 -0.8403 H 0 0 0 0 0 0 -2.8304 5.4484 1.8035 H 0 0 0 0 0 0 0.7752 5.3964 1.7159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 3 0 0 0 18 30 1 0 0 0 19 32 1 0 0 0 20 21 3 0 0 0 M END > ZINC04149774 > 11_R_12_20_10_33 > 25.5666 > 0.000154419 > 1 > 10_R_5_15_11_29 > 11_R_12_20_10_33 > 15_S_14_16_10_31 > 10_R_5_15_11_29 > 11_R_12_20_10_33 > 15_S_14_16_10_31 > ZINC04149774-917 $$$$ ZINC04149774 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.5476 0.0985 0.9726 C 0 0 0 0 0 0 3.4217 -0.5935 0.4512 O 0 0 0 0 0 0 2.3284 0.1518 0.0610 C 0 0 0 0 0 0 2.2964 1.5670 0.0126 C 0 0 0 0 0 0 1.1259 2.2573 -0.3808 C 0 0 0 0 0 0 -0.0196 1.5099 -0.7429 C 0 0 0 0 0 0 0.0088 0.1040 -0.7103 C 0 0 0 0 0 0 1.1764 -0.5655 -0.3088 C 0 0 0 0 0 0 1.2123 -1.9244 -0.2647 O 0 0 0 0 0 0 1.1330 3.7932 -0.3837 C 0 0 2 0 0 0 0.9209 4.4120 1.0116 C 0 0 1 0 0 0 -0.4564 4.1047 1.5794 C 0 0 0 0 0 0 -1.8720 4.3691 0.4979 S 0 0 0 0 0 0 -1.1817 4.7835 -1.1234 C 0 0 0 0 0 0 0.2769 4.4780 -1.4785 C 0 0 2 0 0 0 0.4087 3.8289 -2.7972 C 0 0 0 0 0 0 0.5244 3.3186 -3.8296 N 0 0 0 0 0 0 -1.9376 5.3563 -1.9568 N 0 0 0 0 0 0 -0.6692 3.7079 2.7619 N 0 0 0 0 0 0 2.0122 4.0715 1.9410 C 0 0 0 0 0 0 2.8755 3.8074 2.6646 N 0 0 0 0 0 0 5.2935 -0.6242 1.3032 H 0 0 0 0 0 0 5.0139 0.7281 0.2137 H 0 0 0 0 0 0 4.2780 0.7109 1.8347 H 0 0 0 0 0 0 3.1709 2.1374 0.2862 H 0 0 0 0 0 0 -0.9358 1.9841 -1.0584 H 0 0 0 0 0 0 -0.8651 -0.4653 -0.9925 H 0 0 0 0 0 0 2.0764 -2.1909 0.0192 H 0 0 0 0 0 0 2.1572 4.0460 -0.6641 H 0 0 0 0 0 0 -2.8813 5.5081 -1.6233 H 0 0 0 0 0 0 0.7255 5.4587 -1.6380 H 0 0 0 0 0 0 0.1506 3.5699 3.3413 H 0 0 0 0 0 0 0.9873 5.4958 0.9151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 3 0 0 0 18 30 1 0 0 0 19 32 1 0 0 0 20 21 3 0 0 0 M END > ZINC04149774 > 11_R_12_20_10_33 > 25.5651 > 0.000193802 > 1 > 10_S_5_11_15_29 > 11_R_12_20_10_33 > 15_S_14_16_10_31 > 10_S_5_11_15_29 > 11_R_12_20_10_33 > 15_S_14_16_10_31 > ZINC04149774-918 $$$$ ZINC04149774 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.5476 0.0985 0.9726 C 0 0 0 0 0 0 3.4217 -0.5935 0.4512 O 0 0 0 0 0 0 2.3284 0.1518 0.0610 C 0 0 0 0 0 0 2.2964 1.5670 0.0126 C 0 0 0 0 0 0 1.1259 2.2573 -0.3808 C 0 0 0 0 0 0 -0.0196 1.5099 -0.7429 C 0 0 0 0 0 0 0.0088 0.1040 -0.7103 C 0 0 0 0 0 0 1.1764 -0.5655 -0.3088 C 0 0 0 0 0 0 1.2123 -1.9244 -0.2647 O 0 0 0 0 0 0 1.1330 3.7932 -0.3837 C 0 0 2 0 0 0 0.9209 4.4120 1.0116 C 0 0 1 0 0 0 -0.4564 4.1047 1.5794 C 0 0 0 0 0 0 -1.8720 4.3691 0.4979 S 0 0 0 0 0 0 -1.1817 4.7835 -1.1234 C 0 0 0 0 0 0 0.2769 4.4780 -1.4785 C 0 0 2 0 0 0 0.4087 3.8289 -2.7972 C 0 0 0 0 0 0 0.5244 3.3186 -3.8296 N 0 0 0 0 0 0 -1.9376 5.3563 -1.9568 N 0 0 0 0 0 0 -0.6692 3.7079 2.7619 N 0 0 0 0 0 0 2.0122 4.0715 1.9410 C 0 0 0 0 0 0 2.8755 3.8074 2.6646 N 0 0 0 0 0 0 5.2935 -0.6242 1.3032 H 0 0 0 0 0 0 5.0139 0.7281 0.2137 H 0 0 0 0 0 0 4.2780 0.7109 1.8347 H 0 0 0 0 0 0 3.1709 2.1374 0.2862 H 0 0 0 0 0 0 -0.9358 1.9841 -1.0584 H 0 0 0 0 0 0 -0.8651 -0.4653 -0.9925 H 0 0 0 0 0 0 2.0764 -2.1909 0.0192 H 0 0 0 0 0 0 2.1572 4.0460 -0.6641 H 0 0 0 0 0 0 -2.8813 5.5081 -1.6233 H 0 0 0 0 0 0 0.7255 5.4587 -1.6380 H 0 0 0 0 0 0 0.1506 3.5699 3.3413 H 0 0 0 0 0 0 0.9873 5.4958 0.9151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 3 0 0 0 18 30 1 0 0 0 19 32 1 0 0 0 20 21 3 0 0 0 M END > ZINC04149774 > 11_R_12_20_10_33 > 25.5651 > 0.000193802 > 1 > 10_S_5_11_15_29 > 11_R_12_20_10_33 > 15_S_14_16_10_31 > 10_S_5_11_15_29 > 11_R_12_20_10_33 > 15_S_14_16_10_31 > ZINC04149774-919 $$$$ ZINC04166426 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -0.0826 1.4695 -0.1115 C 0 0 0 0 0 0 1.1908 2.0672 -0.1241 C 0 0 0 0 0 0 2.3667 1.3090 -0.1157 C 0 0 0 0 0 0 2.2901 -0.1032 -0.1466 C 0 0 0 0 0 0 1.0182 -0.7174 -0.1359 C 0 0 0 0 0 0 -0.1522 0.0645 -0.1082 C 0 0 0 0 0 0 -1.3420 -0.5894 -0.0986 O 0 0 0 0 0 0 0.8796 -2.0775 -0.1628 O 0 0 0 0 0 0 3.5193 2.2293 -0.1084 C 0 0 0 0 0 0 4.8294 2.0502 0.1778 C 0 0 0 0 0 0 5.4257 0.7726 0.5527 C 0 0 0 0 0 0 6.7460 0.6057 0.7559 C 0 0 0 0 0 0 7.7025 1.7181 0.6589 C 0 0 0 0 0 0 8.9192 1.5388 0.5921 O 0 0 0 0 0 0 7.1120 3.1453 0.6672 C 0 0 0 0 0 0 5.6740 3.3298 0.1440 C 0 0 2 0 0 0 5.0269 4.3506 0.9115 O 0 0 0 0 0 0 3.6924 4.6900 0.5295 C 0 0 0 0 0 0 2.9941 3.6367 -0.3714 C 0 0 2 0 0 0 1.4579 3.5482 -0.1909 C 0 0 0 0 0 0 3.2641 3.9713 -1.7220 O 0 0 0 0 0 0 7.7830 4.1079 1.0496 O 0 0 0 0 0 0 -0.9843 2.0641 -0.1168 H 0 0 0 0 0 0 3.1660 -0.7218 -0.2176 H 0 0 0 0 0 0 -1.1222 -1.5140 -0.1160 H 0 0 0 0 0 0 1.7010 -2.5405 -0.2248 H 0 0 0 0 0 0 4.8142 -0.0935 0.7171 H 0 0 0 0 0 0 7.1427 -0.3600 1.0317 H 0 0 0 0 0 0 3.1427 4.8067 1.4638 H 0 0 0 0 0 0 3.6892 5.6738 0.0586 H 0 0 0 0 0 0 1.1279 3.9967 0.7467 H 0 0 0 0 0 0 0.8982 4.0121 -1.0040 H 0 0 0 0 0 0 2.9427 4.8436 -1.8940 H 0 0 0 0 0 0 5.7534 3.6648 -0.8908 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC04166426 > 19_S_21_18_9_20 > 41.7349 > 0.000118574 > 1 > 16_R_17_15_10_34 > 19_S_21_18_9_20 > 16_R_17_15_10_34 > 19_S_21_18_9_20 > ZINC04166426-920 $$$$ ZINC04171030 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.6257 0.6111 1.1021 C 0 0 0 0 0 0 -2.3299 0.8235 0.3465 C 0 0 0 0 0 0 -2.1922 0.3233 -0.9675 C 0 0 0 0 0 0 -0.9925 0.5173 -1.6806 C 0 0 0 0 0 0 0.0586 1.2161 -1.0623 C 0 0 0 0 0 0 -0.0547 1.7328 0.2611 C 0 0 0 0 0 0 -1.2651 1.5261 0.9545 C 0 0 0 0 0 0 1.1071 2.3798 0.6474 N 0 0 0 0 0 0 1.8848 2.2460 -0.4235 C 0 0 0 0 0 0 1.3351 1.5810 -1.4492 N 0 0 0 0 0 0 1.8033 1.4025 -2.3206 H 0 0 0 0 0 0 3.5214 2.8678 -0.5595 S 0 0 0 0 0 0 3.6896 3.5840 1.1149 C 0 0 0 0 0 0 5.0450 4.2284 1.4019 C 0 0 0 0 0 0 5.2007 4.8588 2.4433 O 0 0 0 0 0 0 5.9911 4.0735 0.4675 N 0 0 0 0 0 0 7.3277 4.5234 0.4864 C 0 0 0 0 0 0 8.1350 4.4724 -0.6740 C 0 0 0 0 0 0 9.3444 4.8815 -0.4053 N 0 0 0 0 0 0 9.3038 5.2168 0.9611 O 0 0 0 0 0 0 8.0246 4.9793 1.4971 N 0 0 0 0 0 0 7.7366 4.0508 -1.9487 N 0 0 0 0 0 0 -3.4536 0.5895 2.1787 H 0 0 0 0 0 0 -4.3264 1.4172 0.8828 H 0 0 0 0 0 0 -4.0909 -0.3338 0.8196 H 0 0 0 0 0 0 -3.0103 -0.2115 -1.4320 H 0 0 0 0 0 0 -0.8902 0.1333 -2.6841 H 0 0 0 0 0 0 -1.3588 1.9161 1.9561 H 0 0 0 0 0 0 2.9139 4.3366 1.2620 H 0 0 0 0 0 0 3.5199 2.8044 1.8585 H 0 0 0 0 0 0 5.7166 3.5608 -0.3554 H 0 0 0 0 0 0 6.7699 4.1549 -2.2107 H 0 0 0 0 0 0 8.3989 4.2284 -2.6894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC04171030 > -63.2074 > 6.53767e-05 > 1 > ZINC04171030-921 $$$$ ZINC04171030 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.0383 1.3193 -0.3204 C 0 0 0 0 0 0 -2.5399 1.2708 -0.1033 C 0 0 0 0 0 0 -1.9394 0.0956 0.4007 C 0 0 0 0 0 0 -0.5451 0.0360 0.6109 C 0 0 0 0 0 0 0.2681 1.1500 0.3217 C 0 0 0 0 0 0 -0.3574 2.3267 -0.1837 C 0 0 0 0 0 0 -1.7452 2.3985 -0.3973 C 0 0 0 0 0 0 0.6939 3.2089 -0.3563 N 0 0 0 0 0 0 1.8110 2.5723 0.0222 C 0 0 0 0 0 0 1.6362 1.3232 0.4449 N 0 0 0 0 0 0 0.6721 4.1539 -0.6984 H 0 0 0 0 0 0 3.3595 3.3962 -0.0620 S 0 0 0 0 0 0 4.4351 2.0310 0.5075 C 0 0 0 0 0 0 5.9253 2.3664 0.5515 C 0 0 0 0 0 0 6.7058 1.5635 1.0535 O 0 0 0 0 0 0 6.2875 3.5505 0.0426 N 0 0 0 0 0 0 7.5824 4.0955 -0.0807 C 0 0 0 0 0 0 7.7768 5.4508 -0.4359 C 0 0 0 0 0 0 9.0497 5.7136 -0.5488 N 0 0 0 0 0 0 9.6859 4.4960 -0.2429 O 0 0 0 0 0 0 8.7395 3.4951 0.0449 N 0 0 0 0 0 0 6.7772 6.4089 -0.6462 N 0 0 0 0 0 0 -4.5405 1.6492 0.5894 H 0 0 0 0 0 0 -4.2968 2.0080 -1.1252 H 0 0 0 0 0 0 -4.4249 0.3349 -0.5868 H 0 0 0 0 0 0 -2.5478 -0.7688 0.6300 H 0 0 0 0 0 0 -0.0863 -0.8616 0.9952 H 0 0 0 0 0 0 -2.1959 3.3017 -0.7795 H 0 0 0 0 0 0 4.1234 1.7223 1.5061 H 0 0 0 0 0 0 4.3001 1.1693 -0.1472 H 0 0 0 0 0 0 5.5383 4.1266 -0.3068 H 0 0 0 0 0 0 5.9013 6.3065 -0.1601 H 0 0 0 0 0 0 7.1026 7.3599 -0.7393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 9 10 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC04171030 > -64.9418 > 8.19877e-05 > 1 > ZINC04171030-922 $$$$ ZINC04171030 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.3287 -0.3541 -0.2132 C 0 0 0 0 0 0 -1.9922 0.3463 -0.0596 C 0 0 0 0 0 0 -0.9160 -0.3438 0.5417 C 0 0 0 0 0 0 0.3498 0.2583 0.7068 C 0 0 0 0 0 0 0.4813 1.5639 0.2470 C 0 0 0 0 0 0 -0.5883 2.2566 -0.3578 C 0 0 0 0 0 0 -1.8408 1.6724 -0.5260 C 0 0 0 0 0 0 1.2006 3.6163 -0.3192 C 0 0 0 0 0 0 1.5619 2.4385 0.2472 N 0 0 0 0 0 0 2.5185 2.2659 0.5806 H 0 0 0 0 0 0 2.2169 5.0392 -0.5701 S 0 0 0 0 0 0 3.5030 5.0691 0.7218 C 0 0 0 0 0 0 4.5073 3.9234 0.6001 C 0 0 0 0 0 0 4.1113 2.7799 0.8300 O 0 0 0 0 0 0 5.7498 4.2330 0.2077 N 0 0 0 0 0 0 6.8477 3.3549 0.0594 C 0 0 0 0 0 0 8.1003 3.8105 -0.4151 C 0 0 0 0 0 0 8.9703 2.8393 -0.3998 N 0 0 0 0 0 0 8.2470 1.7273 0.0704 O 0 0 0 0 0 0 6.9143 2.0801 0.3512 N 0 0 0 0 0 0 8.4084 5.1098 -0.8341 N 0 0 0 0 0 0 -3.5247 -1.0119 0.6348 H 0 0 0 0 0 0 -4.1499 0.3612 -0.2718 H 0 0 0 0 0 0 -3.3382 -0.9590 -1.1208 H 0 0 0 0 0 0 -1.0623 -1.3616 0.8841 H 0 0 0 0 0 0 1.1643 -0.2849 1.1682 H 0 0 0 0 0 0 -2.6688 2.1908 -0.9903 H 0 0 0 0 0 0 4.0176 6.0298 0.6794 H 0 0 0 0 0 0 3.0247 5.0172 1.7008 H 0 0 0 0 0 0 5.9760 5.1998 0.0349 H 0 0 0 0 0 0 7.7177 5.6267 -1.3524 H 0 0 0 0 0 0 9.3452 5.2133 -1.2013 H 0 0 0 0 0 0 -0.1007 3.5185 -0.6975 N 0 3 0 0 0 0 -0.6043 4.2664 -1.1564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 33 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC04171030 > -38.2091 > 9.79232e-05 > 1 > ZINC04171030-923 $$$$ ZINC04176285 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4067 0.7411 -4.1337 C 0 0 0 0 0 0 2.6267 2.1840 -3.6894 C 0 0 0 0 0 0 3.1140 2.4715 -2.3873 C 0 0 0 0 0 0 3.3021 3.8139 -1.9912 C 0 0 0 0 0 0 3.0082 4.8674 -2.8743 C 0 0 0 0 0 0 2.5327 4.5851 -4.1665 C 0 0 0 0 0 0 2.3459 3.2526 -4.5786 C 0 0 0 0 0 0 1.7800 2.9658 -6.1867 Cl 0 0 0 0 0 0 3.4148 1.4705 -1.5390 N 0 0 0 0 0 0 3.0817 1.3547 0.1447 S 0 0 0 0 0 0 3.9596 2.3259 0.8133 O 0 0 0 0 0 0 3.1362 -0.0827 0.4417 O 0 0 0 0 0 0 1.4178 1.8971 0.2573 C 0 0 0 0 0 0 0.2357 1.2152 -0.1378 C 0 0 0 0 0 0 -0.8023 2.0653 0.1283 C 0 0 0 0 0 0 -0.3313 3.2326 0.6701 O 0 0 0 0 0 0 1.0256 3.1112 0.7404 C 0 0 0 0 0 0 -2.2508 1.8956 -0.0828 C 0 0 0 0 0 0 -2.7199 0.8861 -0.5937 O 0 0 0 0 0 0 -3.0187 2.9012 0.3130 N 0 0 0 0 0 0 1.6091 0.6611 -4.8715 H 0 0 0 0 0 0 3.3196 0.3426 -4.5765 H 0 0 0 0 0 0 2.1130 0.0986 -3.3040 H 0 0 0 0 0 0 3.6901 4.0512 -1.0109 H 0 0 0 0 0 0 3.1594 5.8911 -2.5643 H 0 0 0 0 0 0 2.3156 5.3929 -4.8504 H 0 0 0 0 0 0 3.4990 0.5581 -1.9538 H 0 0 0 0 0 0 0.1522 0.2276 -0.5666 H 0 0 0 0 0 0 1.5653 3.9550 1.1455 H 0 0 0 0 0 0 -2.5797 3.7071 0.7287 H 0 0 0 0 0 0 -4.0144 2.8271 0.1900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04176285 > -44.7652 > 0.000111316 > 1 > ZINC04176285-924 $$$$ ZINC04176312 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.4808 6.2563 -4.7394 C 0 0 0 0 0 0 3.4217 4.9758 -3.9313 C 0 0 0 0 0 0 3.2635 5.0196 -2.5313 C 0 0 0 0 0 0 3.2100 3.8254 -1.7871 C 0 0 0 0 0 0 3.3221 2.5734 -2.4324 C 0 0 0 0 0 0 3.4668 2.5362 -3.8360 C 0 0 0 0 0 0 3.5200 3.7295 -4.5817 C 0 0 0 0 0 0 3.6680 3.6745 -5.9267 F 0 0 0 0 0 0 3.2816 1.4138 -1.7481 N 0 0 0 0 0 0 3.7064 1.0836 -0.1106 S 0 0 0 0 0 0 3.8047 -0.3806 -0.0365 O 0 0 0 0 0 0 2.7678 1.8453 0.7250 O 0 0 0 0 0 0 5.3159 1.7667 0.0444 C 0 0 0 0 0 0 5.6959 3.0676 0.4724 C 0 0 0 0 0 0 7.0609 3.1116 0.3998 C 0 0 0 0 0 0 7.5498 1.9092 -0.0388 O 0 0 0 0 0 0 6.4706 1.1015 -0.2486 C 0 0 0 0 0 0 7.9972 4.2069 0.7090 C 0 0 0 0 0 0 7.6105 5.3123 1.0682 O 0 0 0 0 0 0 9.2859 3.9260 0.5760 N 0 0 0 0 0 0 2.6438 6.2990 -5.4368 H 0 0 0 0 0 0 3.4391 7.1380 -4.0996 H 0 0 0 0 0 0 4.4061 6.2959 -5.3149 H 0 0 0 0 0 0 3.1783 5.9674 -2.0194 H 0 0 0 0 0 0 3.0715 3.8900 -0.7178 H 0 0 0 0 0 0 3.5469 1.5962 -4.3608 H 0 0 0 0 0 0 3.1767 0.5715 -2.2883 H 0 0 0 0 0 0 5.0525 3.8743 0.7911 H 0 0 0 0 0 0 6.6796 0.1013 -0.5991 H 0 0 0 0 0 0 9.5482 2.9996 0.2794 H 0 0 0 0 0 0 9.9610 4.6436 0.7796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04176312 > -42.8079 > 6.62056e-05 > 1 > ZINC04176312-925 $$$$ ZINC04179221 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.5882 -3.3357 3.5678 C 0 0 0 0 0 0 5.8433 -3.8600 2.2862 C 0 0 0 0 0 0 5.3816 -3.1821 1.1416 C 0 0 0 0 0 0 4.6630 -1.9747 1.2734 C 0 0 0 0 0 0 4.4045 -1.4555 2.5615 C 0 0 0 0 0 0 4.8679 -2.1337 3.7052 C 0 0 0 0 0 0 4.1571 -1.2438 0.0343 C 0 0 2 0 0 0 4.6029 -1.7146 -0.8438 H 0 0 0 0 0 0 4.6166 0.2098 -0.0030 C 0 0 0 0 0 0 3.7678 1.2690 -0.0610 C 0 0 0 0 0 0 2.3700 1.0579 -0.0868 N 0 0 0 0 0 0 1.4174 2.0976 -0.0732 C 0 0 0 0 0 0 1.6020 3.3597 0.1265 N 0 0 0 0 0 0 0.0229 1.5769 -0.3225 C 0 0 0 0 0 0 0.1242 -0.1991 -0.4248 S 0 0 0 0 0 0 1.8748 -0.2491 -0.1899 C 0 0 0 0 0 0 2.6476 -1.3600 -0.1345 C 0 0 0 0 0 0 2.1019 -2.7013 -0.3242 C 0 0 0 0 0 0 2.4449 -3.4846 -1.2014 O 0 0 0 0 0 0 1.2092 -3.0654 0.5916 N 0 0 0 0 0 0 4.3045 2.5469 -0.1071 N 0 0 0 0 0 0 6.0369 0.3836 -0.0044 C 0 0 0 0 0 0 7.1810 0.5684 -0.0084 N 0 0 0 0 0 0 5.9457 -3.8557 4.4448 H 0 0 0 0 0 0 6.3942 -4.7833 2.1795 H 0 0 0 0 0 0 5.5778 -3.5980 0.1631 H 0 0 0 0 0 0 3.8519 -0.5339 2.6780 H 0 0 0 0 0 0 4.6733 -1.7312 4.6887 H 0 0 0 0 0 0 0.7262 3.8636 0.0780 H 0 0 0 0 0 0 -0.3695 1.9771 -1.2578 H 0 0 0 0 0 0 -0.6450 1.8623 0.4905 H 0 0 0 0 0 0 0.9495 -2.4338 1.3306 H 0 0 0 0 0 0 0.8259 -3.9944 0.5281 H 0 0 0 0 0 0 3.6270 3.3052 -0.0089 H 0 0 0 0 0 0 5.2551 2.7727 0.1535 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 M END > ZINC04179221 > 7_R_17_9_4_8 > 35.3987 > 5.17762e-05 > 1 > 7_R_17_9_4_8 > 7_R_17_9_4_8 > ZINC04179221-926 $$$$ ZINC04180465 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.7680 0.8552 -0.5391 C 0 0 0 0 0 0 0.6448 1.6153 -0.9827 C 0 0 0 0 0 0 -0.3398 1.7259 -0.0334 C 0 0 0 0 0 0 0.1033 0.8878 1.4367 S 0 0 0 0 0 0 1.6252 0.3956 0.7440 C 0 0 0 0 0 0 -1.5992 2.4193 -0.1493 C 0 0 0 0 0 0 -2.4665 2.4648 0.7975 N 0 0 0 0 0 0 -3.6090 3.1509 0.5603 N 0 0 0 0 0 0 -4.6229 3.2368 1.4358 C 0 0 0 0 0 0 -4.6221 2.6917 2.5397 O 0 0 0 0 0 0 -5.8455 4.0358 0.9985 C 0 0 0 0 0 0 -6.7293 3.1628 0.1636 C 0 0 0 0 0 0 -7.3715 1.9501 0.5319 C 0 0 0 0 0 0 -8.0626 1.4681 -0.4643 N 0 0 0 0 0 0 -7.8604 2.3876 -1.5052 O 0 0 0 0 0 0 -7.0216 3.4344 -1.0858 N 0 0 0 0 0 0 -7.2989 1.3154 1.7733 N 0 0 0 0 0 0 2.6281 0.6750 -1.1685 H 0 0 0 0 0 0 0.6013 2.0476 -1.9719 H 0 0 0 0 0 0 2.3129 -0.2000 1.3277 H 0 0 0 0 0 0 -1.7866 2.9150 -1.1031 H 0 0 0 0 0 0 -3.6825 3.5902 -0.3453 H 0 0 0 0 0 0 -6.3821 4.3759 1.8843 H 0 0 0 0 0 0 -5.5348 4.9286 0.4561 H 0 0 0 0 0 0 -6.5251 1.5528 2.3871 H 0 0 0 0 0 0 -7.6238 0.3629 1.8327 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC04180465 > -15.7967 > 7.28351e-05 > 1 > ZINC04180465-927 $$$$ ZINC04182561 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0886 1.1507 -0.4507 C 0 0 0 0 0 0 1.1809 1.7621 -0.4094 C 0 0 0 0 0 0 1.3062 3.0998 0.0077 C 0 0 0 0 0 0 0.1620 3.8263 0.3839 C 0 0 0 0 0 0 -1.1073 3.2150 0.3422 C 0 0 0 0 0 0 -1.2456 1.8706 -0.0762 C 0 0 0 0 0 0 -2.5700 1.2111 -0.1267 C 0 0 0 0 0 0 -3.6707 1.7787 0.1553 N 0 0 0 0 0 0 -4.7946 0.8993 0.0286 N 0 0 0 0 0 0 -5.9111 1.5492 -0.0725 C 0 0 0 0 0 0 -7.1832 0.7760 -0.1969 C 0 0 0 0 0 0 -7.4235 -0.5495 0.3006 C 0 0 0 0 0 0 -8.6442 -0.9270 0.0264 N 0 0 0 0 0 0 -9.2107 0.1657 -0.6470 O 0 0 0 0 0 0 -8.2827 1.2133 -0.7671 N 0 0 0 0 0 0 -6.5530 -1.4008 0.9964 N 0 0 0 0 0 0 -6.0605 2.9247 -0.0558 N 0 0 0 0 0 0 2.5249 3.6859 0.0471 F 0 0 0 0 0 0 -0.1676 0.1225 -0.7737 H 0 0 0 0 0 0 2.0625 1.2083 -0.6970 H 0 0 0 0 0 0 0.2620 4.8526 0.7049 H 0 0 0 0 0 0 -1.9777 3.7838 0.6364 H 0 0 0 0 0 0 -2.5540 0.1602 -0.4347 H 0 0 0 0 0 0 -5.5739 -1.1475 1.0328 H 0 0 0 0 0 0 -6.7913 -2.3729 1.1099 H 0 0 0 0 0 0 -5.2524 3.5209 0.0210 H 0 0 0 0 0 0 -6.9421 3.3924 -0.1982 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC04182561 > 22.7196 > 9.28828e-05 > 1 > ZINC04182561-928 $$$$ ZINC04182565 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5918 5.7342 0.2922 C 0 0 0 0 0 0 2.7736 4.0144 -0.2551 S 0 0 0 0 0 0 1.1835 3.2419 -0.2199 C 0 0 0 0 0 0 1.0870 1.8789 -0.5570 C 0 0 0 0 0 0 -0.1632 1.2295 -0.5399 C 0 0 0 0 0 0 -1.3344 1.9352 -0.1867 C 0 0 0 0 0 0 -1.2290 3.3045 0.1506 C 0 0 0 0 0 0 0.0204 3.9562 0.1350 C 0 0 0 0 0 0 -2.6387 1.2356 -0.1747 C 0 0 0 0 0 0 -3.7522 1.7871 0.0890 N 0 0 0 0 0 0 -4.8505 0.8686 0.0370 N 0 0 0 0 0 0 -5.9849 1.4757 -0.1162 C 0 0 0 0 0 0 -7.2344 0.6589 -0.1737 C 0 0 0 0 0 0 -7.4368 -0.6271 0.4326 C 0 0 0 0 0 0 -8.6460 -1.0608 0.1929 N 0 0 0 0 0 0 -9.2433 -0.0444 -0.5678 O 0 0 0 0 0 0 -8.3457 1.0158 -0.7761 N 0 0 0 0 0 0 -6.5426 -1.3923 1.1951 N 0 0 0 0 0 0 -6.1734 2.8429 -0.2143 N 0 0 0 0 0 0 3.5639 6.2274 0.2956 H 0 0 0 0 0 0 1.9331 6.2845 -0.3798 H 0 0 0 0 0 0 2.1848 5.7751 1.3027 H 0 0 0 0 0 0 1.9768 1.3299 -0.8293 H 0 0 0 0 0 0 -0.2158 0.1824 -0.8019 H 0 0 0 0 0 0 -2.1121 3.8626 0.4270 H 0 0 0 0 0 0 0.0655 5.0010 0.3976 H 0 0 0 0 0 0 -2.5951 0.1684 -0.4170 H 0 0 0 0 0 0 -5.5710 -1.1092 1.2064 H 0 0 0 0 0 0 -6.7517 -2.3591 1.3859 H 0 0 0 0 0 0 -5.3819 3.4654 -0.1898 H 0 0 0 0 0 0 -7.0675 3.2719 -0.3952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04182565 > 22.1341 > 5.31677e-05 > 1 > ZINC04182565-929 $$$$ ZINC04201752 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.5131 1.5729 0.4148 C 0 0 0 0 0 0 -1.1717 2.2270 0.4552 C 0 0 0 0 0 0 -0.9613 3.5126 0.7502 N 0 0 0 0 0 0 0.4158 3.6979 0.6804 N 0 0 0 0 0 0 0.9392 2.5119 0.3477 C 0 0 0 0 0 0 -0.0210 1.5864 0.2021 N 0 0 0 0 0 0 0.1400 0.2294 -0.1429 C 0 0 0 0 0 0 -0.1401 -0.2014 -1.4567 C 0 0 0 0 0 0 0.0139 -1.5591 -1.7988 C 0 0 0 0 0 0 0.4463 -2.4858 -0.8298 C 0 0 0 0 0 0 0.7258 -2.0559 0.4824 C 0 0 0 0 0 0 0.5726 -0.6989 0.8274 C 0 0 0 0 0 0 2.6556 2.1749 0.1162 S 0 0 0 0 0 0 3.3227 3.8367 0.4765 C 0 0 0 0 0 0 4.8437 3.9540 0.3721 C 0 0 0 0 0 0 5.4051 4.9907 0.7220 O 0 0 0 0 0 0 5.5220 2.9042 -0.1115 N 0 0 0 0 0 0 6.9085 2.9493 -0.2487 N 0 0 0 0 0 0 -2.5270 0.7003 1.0677 H 0 0 0 0 0 0 -3.2814 2.2700 0.7503 H 0 0 0 0 0 0 -2.7475 1.2602 -0.6024 H 0 0 0 0 0 0 -0.4687 0.5064 -2.2044 H 0 0 0 0 0 0 -0.1976 -1.8897 -2.8056 H 0 0 0 0 0 0 0.5658 -3.5273 -1.0938 H 0 0 0 0 0 0 1.0592 -2.7671 1.2244 H 0 0 0 0 0 0 0.7895 -0.3733 1.8349 H 0 0 0 0 0 0 2.8796 4.5589 -0.2099 H 0 0 0 0 0 0 3.0264 4.1309 1.4839 H 0 0 0 0 0 0 5.0200 2.0709 -0.3907 H 0 0 0 0 0 0 7.1753 3.9307 -0.3384 H 0 0 0 0 0 0 7.3364 2.6063 0.6094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC04201752 > 5.67104 > 0.000118815 > 1 > ZINC04201752-930 $$$$ ZINC04207425 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0513 1.5728 -0.0909 C 0 0 0 0 0 0 1.1720 2.2694 -0.0523 C 0 0 0 0 0 0 2.3866 1.5587 0.0074 C 0 0 0 0 0 0 2.3811 0.1482 0.0297 C 0 0 0 0 0 0 1.1543 -0.5469 -0.0104 C 0 0 0 0 0 0 -0.0598 0.1647 -0.0701 C 0 0 0 0 0 0 3.6889 -0.6177 0.0860 C 0 0 0 0 0 0 4.2306 -0.9288 -1.3226 C 0 0 0 0 0 0 5.5443 -1.7022 -1.3412 C 0 0 0 0 0 0 6.0977 -2.0462 -2.7128 C 0 0 0 0 0 0 5.5279 -1.7169 -3.7593 O 0 0 0 0 0 0 7.2668 -2.7351 -2.6786 N 0 0 0 0 0 0 7.8992 -3.1017 -1.4728 C 0 0 0 0 0 0 7.4180 -2.7931 -0.3048 N 0 0 0 0 0 0 6.1484 -2.0395 -0.2583 N 0 0 0 0 0 0 9.0636 -3.8137 -1.6372 N 0 0 0 0 0 0 7.8642 -3.0651 -3.9088 N 0 0 0 0 0 0 -0.9828 2.1183 -0.1366 H 0 0 0 0 0 0 1.1791 3.3496 -0.0686 H 0 0 0 0 0 0 3.3211 2.1003 0.0355 H 0 0 0 0 0 0 1.1396 -1.6273 0.0039 H 0 0 0 0 0 0 -0.9979 -0.3702 -0.1001 H 0 0 0 0 0 0 4.4172 -0.0356 0.6532 H 0 0 0 0 0 0 3.5354 -1.5415 0.6464 H 0 0 0 0 0 0 3.4875 -1.5018 -1.8783 H 0 0 0 0 0 0 4.3734 0.0027 -1.8712 H 0 0 0 0 0 0 9.5944 -4.1756 -0.8611 H 0 0 0 0 0 0 9.3738 -4.1230 -2.5451 H 0 0 0 0 0 0 7.1377 -2.9924 -4.6218 H 0 0 0 0 0 0 8.5641 -2.3575 -4.1210 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC04207425 > 17.9955 > 0.000141197 > 1 > ZINC04207425-931 $$$$ ZINC04227410 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.7092 -0.3659 -0.0790 C 0 0 0 0 0 0 2.5439 1.1441 -0.0231 C 0 0 0 0 0 0 3.6067 1.9710 0.0025 C 0 0 0 0 0 0 3.4696 3.4445 0.0570 C 0 0 0 0 0 0 4.4467 4.1886 0.0795 O 0 0 0 0 0 0 2.1911 3.9296 0.0806 O 0 0 0 0 0 0 1.0764 3.1191 0.0558 C 0 0 0 0 0 0 1.1871 1.7120 0.0035 C 0 0 0 0 0 0 0.0158 0.9237 -0.0204 C 0 0 0 0 0 0 -1.2542 1.5318 0.0074 C 0 0 0 0 0 0 -1.3717 2.9425 0.0598 C 0 0 0 0 0 0 -0.1975 3.7202 0.0835 C 0 0 0 0 0 0 -2.5686 3.6223 0.0899 O 0 0 0 0 0 0 -3.7742 2.8667 0.0630 C 0 0 0 0 0 0 -4.8936 3.8566 0.1081 C 0 0 0 0 0 0 -5.4555 4.2891 1.2798 N 0 0 0 0 0 0 -6.3481 5.1342 0.8036 C 0 0 0 0 0 0 -6.3542 5.2120 -0.5243 N 0 0 0 0 0 0 -6.9415 5.7832 -1.1131 H 0 0 0 0 0 0 -5.4097 4.3757 -1.0092 N 0 0 0 0 0 0 -7.2115 5.8767 1.5752 N 0 0 0 0 0 0 2.2428 -0.7692 -0.9784 H 0 0 0 0 0 0 3.7619 -0.6506 -0.0939 H 0 0 0 0 0 0 2.2505 -0.8339 0.7927 H 0 0 0 0 0 0 4.6117 1.5774 -0.0162 H 0 0 0 0 0 0 0.0754 -0.1534 -0.0600 H 0 0 0 0 0 0 -2.1215 0.8898 -0.0121 H 0 0 0 0 0 0 -0.2764 4.7969 0.1238 H 0 0 0 0 0 0 -3.8475 2.2714 -0.8484 H 0 0 0 0 0 0 -3.8422 2.2022 0.9255 H 0 0 0 0 0 0 -7.8610 6.5473 1.1975 H 0 0 0 0 0 0 -7.1502 5.8074 2.5802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC04227410 > -3.3546 > 8.20974e-05 > 1 > ZINC04227410-932 $$$$ ZINC04244101 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.9542 0.3018 -1.1387 C 0 0 0 0 0 0 -2.5911 1.6207 -0.5308 C 0 0 0 0 0 0 -1.3648 2.0479 -0.0879 C 0 0 0 0 0 0 -1.5540 3.3404 0.3913 N 0 0 0 0 0 0 -0.7059 4.2370 0.9755 C 0 0 0 0 0 0 -1.1608 5.4779 1.3599 C 0 0 0 0 0 0 -2.5171 5.8307 1.1282 C 0 0 0 0 0 0 -3.3858 4.9268 0.5590 C 0 0 0 0 0 0 -2.9237 3.6416 0.1767 C 0 0 0 0 0 0 -3.5538 2.6096 -0.3744 N 0 0 0 0 0 0 -0.1934 6.4442 1.9723 C 0 0 0 0 0 0 0.9913 6.4467 1.6642 O 0 0 0 0 0 0 -0.6729 7.2318 2.9234 N 0 0 0 0 0 0 -0.0696 1.3757 -0.0915 C 0 0 0 0 0 0 1.1736 1.8930 -0.3770 C 0 0 0 0 0 0 2.4406 0.7004 -0.2748 S 0 0 0 0 0 0 1.2199 -0.4853 0.1372 C 0 0 0 0 0 0 -0.0139 0.0050 0.1886 N 0 0 0 0 0 0 1.5278 -1.8041 0.3843 N 0 0 0 0 0 0 -2.9427 -0.4885 -0.3883 H 0 0 0 0 0 0 -3.9489 0.3232 -1.5840 H 0 0 0 0 0 0 -2.2474 0.0220 -1.9199 H 0 0 0 0 0 0 0.3210 3.9288 1.1311 H 0 0 0 0 0 0 -2.8812 6.8200 1.3895 H 0 0 0 0 0 0 -4.4269 5.1695 0.3805 H 0 0 0 0 0 0 -1.6292 7.1439 3.2207 H 0 0 0 0 0 0 -0.0305 7.8625 3.3751 H 0 0 0 0 0 0 1.4271 2.9019 -0.6636 H 0 0 0 0 0 0 0.8193 -2.3782 0.8139 H 0 0 0 0 0 0 2.4859 -2.0606 0.5629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04244101 > -51.0574 > 7.93987e-05 > 1 > ZINC04244101-933 $$$$ ZINC04248914 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.6861 -6.5462 1.2932 C 0 0 0 0 0 0 0.3128 -5.3283 1.9278 C 0 0 0 0 0 0 0.7995 -4.3137 1.1497 C 0 0 0 0 0 0 1.4580 -4.8323 0.0682 O 0 0 0 0 0 0 1.3770 -6.1882 0.1706 C 0 0 0 0 0 0 0.7151 -2.8501 1.3200 C 0 0 0 0 0 0 0.1834 -2.3589 2.3154 O 0 0 0 0 0 0 1.2949 -2.1370 0.3461 N 0 0 0 0 0 0 1.2951 -0.7476 0.2560 C 0 0 0 0 0 0 2.4657 -0.0750 0.1619 C 0 0 0 0 0 0 2.5181 1.3110 0.0459 N 0 0 0 0 0 0 1.4095 1.9859 0.0234 C 0 0 0 0 0 0 0.1763 1.3372 0.0907 N 0 0 0 0 0 0 -0.6699 1.8785 0.0456 H 0 0 0 0 0 0 0.0283 0.0011 0.1737 C 0 0 0 0 0 0 -1.0946 -0.4989 0.1322 O 0 0 0 0 0 0 1.1700 3.7783 -0.1011 S 0 0 0 0 0 0 2.8922 4.3424 -0.1708 C 0 0 0 0 0 0 2.9751 5.8684 -0.2742 C 0 0 0 0 0 0 4.3292 6.2677 -0.3271 O 0 0 0 0 0 0 3.7192 -0.6485 0.1961 N 0 0 0 0 0 0 0.4739 -7.5552 1.6167 H 0 0 0 0 0 0 -0.2470 -5.1940 2.8426 H 0 0 0 0 0 0 1.8545 -6.7431 -0.6248 H 0 0 0 0 0 0 1.7868 -2.6415 -0.3719 H 0 0 0 0 0 0 3.4135 3.9946 0.7221 H 0 0 0 0 0 0 3.3814 3.8771 -1.0275 H 0 0 0 0 0 0 2.4592 6.2187 -1.1694 H 0 0 0 0 0 0 2.4932 6.3356 0.5860 H 0 0 0 0 0 0 4.3723 7.2111 -0.3877 H 0 0 0 0 0 0 3.8366 -1.5381 0.6587 H 0 0 0 0 0 0 4.5128 -0.0306 0.2896 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC04248914 > -41.391 > 6.42819e-05 > 1 > ZINC04248914-934 $$$$ ZINC04248914 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.8933 -6.4788 1.3138 C 0 0 0 0 0 0 0.4778 -5.2761 1.9512 C 0 0 0 0 0 0 0.8955 -4.2447 1.1554 C 0 0 0 0 0 0 1.5515 -4.7380 0.0607 O 0 0 0 0 0 0 1.5379 -6.0956 0.1722 C 0 0 0 0 0 0 0.7448 -2.7858 1.3192 C 0 0 0 0 0 0 0.2156 -2.3133 2.3240 O 0 0 0 0 0 0 1.2554 -2.0533 0.3207 N 0 0 0 0 0 0 1.1934 -0.6619 0.2194 C 0 0 0 0 0 0 2.3351 0.0652 0.1687 C 0 0 0 0 0 0 2.2455 1.4363 0.0137 N 0 0 0 0 0 0 1.0005 2.0515 -0.0681 C 0 0 0 0 0 0 -0.1203 1.4001 -0.0417 N 0 0 0 0 0 0 3.0939 1.9723 -0.0497 H 0 0 0 0 0 0 -0.1209 0.0058 0.0780 C 0 0 0 0 0 0 -1.1753 -0.6283 0.0378 O 0 0 0 0 0 0 1.1067 3.8687 -0.2230 S 0 0 0 0 0 0 2.8844 4.2318 -0.1645 C 0 0 0 0 0 0 3.1469 5.7369 -0.2570 C 0 0 0 0 0 0 4.5410 5.9619 -0.2128 O 0 0 0 0 0 0 3.5596 -0.5716 0.2842 N 0 0 0 0 0 0 0.7377 -7.4947 1.6479 H 0 0 0 0 0 0 -0.0650 -5.1631 2.8791 H 0 0 0 0 0 0 2.0210 -6.6327 -0.6320 H 0 0 0 0 0 0 1.7186 -2.5451 -0.4254 H 0 0 0 0 0 0 3.2973 3.8465 0.7687 H 0 0 0 0 0 0 3.3808 3.7229 -0.9915 H 0 0 0 0 0 0 2.7400 6.1412 -1.1853 H 0 0 0 0 0 0 2.6645 6.2618 0.5692 H 0 0 0 0 0 0 4.7031 6.8936 -0.2636 H 0 0 0 0 0 0 3.5631 -1.5101 0.6606 H 0 0 0 0 0 0 4.4001 -0.0579 0.5045 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC04248914 > -5.98757 > 7.89006e-05 > 1 > ZINC04248914-935 $$$$ ZINC04248914 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.0022 -6.5421 1.1340 C 0 0 0 0 0 0 0.1909 -5.4385 1.5205 C 0 0 0 0 0 0 0.7783 -4.3182 0.9994 C 0 0 0 0 0 0 1.9105 -4.6620 0.3136 O 0 0 0 0 0 0 2.0299 -6.0159 0.4041 C 0 0 0 0 0 0 0.3805 -2.8997 1.0799 C 0 0 0 0 0 0 -0.6115 -2.5463 1.7148 O 0 0 0 0 0 0 1.1625 -2.0492 0.4089 N 0 0 0 0 0 0 1.1024 -0.6272 0.3711 C 0 0 0 0 0 0 2.3037 0.0848 0.2498 C 0 0 0 0 0 0 2.3532 1.4068 0.1238 N 0 0 0 0 0 0 1.1801 2.0323 0.1187 C 0 0 0 0 0 0 -0.0203 1.4863 0.2277 N 0 0 0 0 0 0 -1.2516 -1.2287 0.8994 H 0 0 0 0 0 0 -0.0774 0.1550 0.3506 C 0 0 0 0 0 0 -1.3141 -0.4051 0.4165 O 0 0 0 0 0 0 1.1915 3.8070 -0.0416 S 0 0 0 0 0 0 2.9615 4.1662 -0.2187 C 0 0 0 0 0 0 3.2032 5.6674 -0.3899 C 0 0 0 0 0 0 4.5883 5.9145 -0.5174 O 0 0 0 0 0 0 3.4854 -0.5405 0.2535 N 0 0 0 0 0 0 0.8521 -7.5881 1.3609 H 0 0 0 0 0 0 -0.7162 -5.4504 2.1082 H 0 0 0 0 0 0 2.8873 -6.4417 -0.0984 H 0 0 0 0 0 0 1.9683 -2.4660 -0.0366 H 0 0 0 0 0 0 3.4878 3.7978 0.6625 H 0 0 0 0 0 0 3.3497 3.6210 -1.0799 H 0 0 0 0 0 0 2.6851 6.0376 -1.2758 H 0 0 0 0 0 0 2.8146 6.2160 0.4693 H 0 0 0 0 0 0 4.7235 6.8442 -0.6288 H 0 0 0 0 0 0 3.5605 -1.3608 0.8321 H 0 0 0 0 0 0 4.2769 0.0824 0.3134 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC04248914 > -157.457 > 7.17101e-05 > 1 > ZINC04248914-936 $$$$ ZINC04301145 3D Structure written by MMmdl. 28 31 0 0 1 0 999 V2000 2.6191 -4.9647 -2.1369 C 0 0 0 0 0 0 3.9325 -4.4632 -2.1661 C 0 0 0 0 0 0 4.1694 -3.1061 -1.8755 C 0 0 0 0 0 0 3.1098 -2.2341 -1.5538 C 0 0 0 0 0 0 1.7707 -2.7454 -1.5241 C 0 0 0 0 0 0 1.5496 -4.1066 -1.8174 C 0 0 0 0 0 0 0.7176 -1.9469 -1.2203 N 0 0 0 0 0 0 0.9859 -0.6524 -0.9478 C 0 0 0 0 0 0 2.3173 -0.1526 -0.9794 C 0 0 0 0 0 0 3.3747 -0.9352 -1.2799 N 0 0 0 0 0 0 2.7221 1.5340 -0.6305 S 0 0 0 0 0 0 1.1135 2.1868 -0.2989 C 0 0 0 0 0 0 -0.0243 1.4617 -0.3415 C 0 0 0 0 0 0 -1.2670 2.0369 -0.0688 N 0 0 0 0 0 0 -1.3159 3.2967 0.2309 C 0 0 0 0 0 0 -0.1591 4.0833 0.2858 N 0 0 0 0 0 0 1.0844 3.6136 0.0376 C 0 0 0 0 0 0 2.0564 4.3652 0.1049 O 0 0 0 0 0 0 -2.4764 3.9769 0.5190 N 0 0 0 0 0 0 -0.0785 0.1144 -0.6502 N 0 0 0 0 0 0 2.4311 -6.0068 -2.3594 H 0 0 0 0 0 0 4.7588 -5.1174 -2.4109 H 0 0 0 0 0 0 5.1769 -2.7179 -1.8970 H 0 0 0 0 0 0 0.5406 -4.4900 -1.7946 H 0 0 0 0 0 0 -0.2092 5.0589 0.5192 H 0 0 0 0 0 0 -2.5493 4.9535 0.7553 H 0 0 0 0 0 0 -3.3699 3.5068 0.5087 H 0 0 0 0 0 0 -0.9773 -0.3414 -0.6565 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC04301145 > 11.9715 > 0.000194069 > 1 > ZINC04301145-937 $$$$ ZINC04301145 3D Structure written by MMmdl. 28 31 0 0 1 0 999 V2000 2.5868 -4.9903 -1.9652 C 0 0 0 0 0 0 3.9056 -4.5031 -1.9950 C 0 0 0 0 0 0 4.1569 -3.1466 -1.7139 C 0 0 0 0 0 0 3.1064 -2.2607 -1.4008 C 0 0 0 0 0 0 1.7609 -2.7578 -1.3704 C 0 0 0 0 0 0 1.5258 -4.1185 -1.6543 C 0 0 0 0 0 0 0.7156 -1.9444 -1.0745 N 0 0 0 0 0 0 1.0044 -0.6525 -0.8116 C 0 0 0 0 0 0 2.3367 -0.1701 -0.8440 C 0 0 0 0 0 0 3.3848 -0.9614 -1.1356 N 0 0 0 0 0 0 2.7529 1.5167 -0.5055 S 0 0 0 0 0 0 1.1546 2.2151 -0.1742 C 0 0 0 0 0 0 -0.0358 1.4612 -0.2183 C 0 0 0 0 0 0 -1.2338 2.0090 0.0329 N 0 0 0 0 0 0 -1.2304 3.2974 0.3321 C 0 0 0 0 0 0 -0.1943 4.1122 0.4008 N 0 0 0 0 0 0 1.0083 3.5707 0.1494 C 0 0 0 0 0 0 2.1154 4.3609 0.2066 O 0 0 0 0 0 0 -2.4407 3.8513 0.5956 N 0 0 0 0 0 0 -0.0243 0.1536 -0.5192 N 0 0 0 0 0 0 2.3880 -6.0319 -2.1803 H 0 0 0 0 0 0 4.7250 -5.1684 -2.2332 H 0 0 0 0 0 0 5.1688 -2.7702 -1.7361 H 0 0 0 0 0 0 0.5127 -4.4909 -1.6308 H 0 0 0 0 0 0 2.8721 3.8270 0.0103 H 0 0 0 0 0 0 -2.4892 4.8567 0.6203 H 0 0 0 0 0 0 -3.2595 3.3258 0.3395 H 0 0 0 0 0 0 -0.9310 -0.2835 -0.5184 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC04301145 > -98.6142 > 0.000100514 > 1 > ZINC04301145-938 $$$$ ZINC04301401 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.6488 -5.1086 0.0367 C 0 0 0 0 0 0 -6.7585 -3.6929 0.0469 O 0 0 0 0 0 0 -5.5979 -2.9510 0.0395 C 0 0 0 0 0 0 -5.7375 -1.5497 0.0500 C 0 0 0 0 0 0 -4.6065 -0.7111 0.0434 C 0 0 0 0 0 0 -3.3098 -1.2608 0.0263 C 0 0 0 0 0 0 -3.1612 -2.6693 0.0156 C 0 0 0 0 0 0 -4.2947 -3.5061 0.0222 C 0 0 0 0 0 0 -2.2176 -0.3597 0.0205 N 0 0 0 0 0 0 -1.0680 -0.8392 0.0063 N 0 0 0 0 0 0 0.0212 0.0659 0.0006 C 0 0 0 0 0 0 1.3340 -0.3073 -0.0131 C 0 0 0 0 0 0 2.0595 0.8654 -0.0144 N 0 0 0 0 0 0 3.0658 0.9345 -0.0232 H 0 0 0 0 0 0 1.2840 1.9747 -0.0022 N 0 0 0 0 0 0 0.0560 1.4964 0.0068 C 0 0 0 0 0 0 -0.9889 2.3243 0.0200 N 0 0 0 0 0 0 1.9586 -1.5469 -0.0245 N 0 0 0 0 0 0 -6.1406 -5.4625 -0.8613 H 0 0 0 0 0 0 -6.1219 -5.4739 0.9192 H 0 0 0 0 0 0 -7.6468 -5.5466 0.0444 H 0 0 0 0 0 0 -6.7260 -1.1148 0.0632 H 0 0 0 0 0 0 -4.7398 0.3608 0.0518 H 0 0 0 0 0 0 -2.1824 -3.1253 0.0024 H 0 0 0 0 0 0 -4.1357 -4.5731 0.0136 H 0 0 0 0 0 0 -1.9345 1.9761 0.0260 H 0 0 0 0 0 0 -0.8444 3.3215 0.0223 H 0 0 0 0 0 0 1.4079 -2.3937 -0.0233 H 0 0 0 0 0 0 2.9546 -1.7055 -0.0343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC04301401 > -5.29251 > 0.000156952 > 1 > ZINC04301401-939 $$$$ ZINC04306283 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7692 -1.4107 6.9831 C 0 0 0 0 0 0 3.1937 -2.6675 7.2503 C 0 0 0 0 0 0 2.6151 -3.4158 6.2065 C 0 0 0 0 0 0 2.6011 -2.9111 4.8888 C 0 0 0 0 0 0 3.1889 -1.6537 4.6258 C 0 0 0 0 0 0 3.7671 -0.9050 5.6692 C 0 0 0 0 0 0 2.0598 -3.6640 3.9107 N 0 0 0 0 0 0 1.2712 -3.4476 2.8297 C 0 0 0 0 0 0 0.7981 -4.5016 2.0034 C 0 0 0 0 0 0 -0.0108 -4.0827 0.9171 C 0 0 0 0 0 0 -0.3040 -2.7957 0.6855 N 0 0 0 0 0 0 0.2005 -1.9086 1.5301 C 0 0 0 0 0 0 0.9643 -2.1594 2.5743 N 0 0 0 0 0 0 -0.0871 -0.5911 1.3148 N 0 0 0 0 0 0 -0.6498 -0.0044 0.1159 C 0 0 0 0 0 0 -0.9977 1.4615 0.3808 C 0 0 0 0 0 0 0.1690 2.1206 0.8396 O 0 0 0 0 0 0 -0.5794 -4.9077 0.0255 N 0 0 0 0 0 0 1.1261 -5.9244 2.2543 N 0 3 0 0 0 0 1.2851 -6.2924 3.4156 O 0 0 0 0 0 0 1.2374 -6.6810 1.2935 O 0 5 0 0 0 0 4.2125 -0.8359 7.7836 H 0 0 0 0 0 0 3.1953 -3.0591 8.2569 H 0 0 0 0 0 0 2.1781 -4.3778 6.4321 H 0 0 0 0 0 0 3.1992 -1.2537 3.6222 H 0 0 0 0 0 0 4.2090 0.0574 5.4578 H 0 0 0 0 0 0 2.0722 -4.6495 4.1456 H 0 0 0 0 0 0 0.4118 0.0638 1.9009 H 0 0 0 0 0 0 -1.5388 -0.5609 -0.1845 H 0 0 0 0 0 0 0.0749 -0.0908 -0.6946 H 0 0 0 0 0 0 -1.3601 1.9376 -0.5317 H 0 0 0 0 0 0 -1.7881 1.5438 1.1289 H 0 0 0 0 0 0 -0.0330 3.0334 0.9841 H 0 0 0 0 0 0 -0.2240 -5.8509 -0.0670 H 0 0 0 0 0 0 -0.9794 -4.4906 -0.8004 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04306283 > -82.7335 > 9.52391e-05 > 1 > ZINC04306283-940 $$$$ ZINC04306311 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.4727 -0.7134 0.8870 C 0 0 0 0 0 0 0.2644 0.0518 0.6300 N 0 0 0 0 0 0 0.1767 1.4097 0.4811 C 0 0 0 0 0 0 1.2944 2.1146 0.5594 N 0 0 0 0 0 0 1.1828 3.4416 0.4094 C 0 0 0 0 0 0 -0.0597 4.0838 0.1759 C 0 0 0 0 0 0 -1.1758 3.2074 0.1170 C 0 0 0 0 0 0 -1.0378 1.8741 0.2688 N 0 0 0 0 0 0 -2.4408 3.6443 -0.1005 N 0 0 0 0 0 0 -3.6683 3.0858 -0.1374 C 0 0 0 0 0 0 -4.7457 3.7721 0.4626 C 0 0 0 0 0 0 -6.0447 3.2280 0.4284 C 0 0 0 0 0 0 -6.2771 1.9956 -0.2121 C 0 0 0 0 0 0 -5.2100 1.3096 -0.8218 C 0 0 0 0 0 0 -3.9119 1.8552 -0.7889 C 0 0 0 0 0 0 -5.4944 -0.1976 -1.6116 Cl 0 0 0 0 0 0 -0.1834 5.5504 0.0049 N 0 3 0 0 0 0 0.7464 6.1639 -0.5112 O 0 0 0 0 0 0 -1.2198 6.0964 0.3753 O 0 5 0 0 0 0 2.3602 4.0732 0.5248 N 0 0 0 0 0 0 1.2462 -1.7761 0.9716 H 0 0 0 0 0 0 2.1883 -0.5725 0.0762 H 0 0 0 0 0 0 1.9396 -0.3811 1.8149 H 0 0 0 0 0 0 -0.6172 -0.4333 0.5722 H 0 0 0 0 0 0 -2.4817 4.6527 -0.0019 H 0 0 0 0 0 0 -4.5869 4.7181 0.9608 H 0 0 0 0 0 0 -6.8633 3.7563 0.8947 H 0 0 0 0 0 0 -7.2721 1.5756 -0.2390 H 0 0 0 0 0 0 -3.1056 1.3184 -1.2663 H 0 0 0 0 0 0 3.1934 3.5056 0.5168 H 0 0 0 0 0 0 2.4497 5.0195 0.1768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04306311 > -70.9618 > 5.76251e-05 > 1 > ZINC04306311-941 $$$$ ZINC04306351 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.1892 -2.6677 7.2459 C 0 0 0 0 0 0 2.6255 -3.4198 6.1964 C 0 0 0 0 0 0 2.6065 -2.9081 4.8811 C 0 0 0 0 0 0 3.1757 -1.6388 4.6272 C 0 0 0 0 0 0 3.7387 -0.8863 5.6761 C 0 0 0 0 0 0 3.7446 -1.4001 6.9860 C 0 0 0 0 0 0 4.2790 0.3299 5.4267 F 0 0 0 0 0 0 2.0744 -3.6658 3.8991 N 0 0 0 0 0 0 1.2766 -3.4524 2.8237 C 0 0 0 0 0 0 0.8010 -4.5065 1.9992 C 0 0 0 0 0 0 -0.0198 -4.0877 0.9217 C 0 0 0 0 0 0 -0.3200 -2.8011 0.6970 N 0 0 0 0 0 0 0.1892 -1.9138 1.5387 C 0 0 0 0 0 0 0.9628 -2.1649 2.5762 N 0 0 0 0 0 0 -0.1043 -0.5969 1.3281 N 0 0 0 0 0 0 -0.6719 -0.0117 0.1308 C 0 0 0 0 0 0 -0.9902 1.4626 0.3866 C 0 0 0 0 0 0 0.1933 2.1012 0.8308 O 0 0 0 0 0 0 -0.5942 -4.9121 0.0333 N 0 0 0 0 0 0 1.1373 -5.9287 2.2439 N 0 3 0 0 0 0 1.2327 -6.6855 1.2818 O 0 0 0 0 0 0 1.3207 -6.2953 3.4021 O 0 5 0 0 0 0 3.1953 -3.0634 8.2508 H 0 0 0 0 0 0 2.2027 -4.3901 6.4159 H 0 0 0 0 0 0 3.1848 -1.2285 3.6284 H 0 0 0 0 0 0 4.1782 -0.8188 7.7864 H 0 0 0 0 0 0 2.0973 -4.6537 4.1255 H 0 0 0 0 0 0 0.4072 0.0593 1.9022 H 0 0 0 0 0 0 -1.5739 -0.5555 -0.1534 H 0 0 0 0 0 0 0.0412 -0.1178 -0.6876 H 0 0 0 0 0 0 -1.3509 1.9387 -0.5265 H 0 0 0 0 0 0 -1.7723 1.5660 1.1408 H 0 0 0 0 0 0 0.0122 3.0190 0.9714 H 0 0 0 0 0 0 -1.0056 -4.4944 -0.7868 H 0 0 0 0 0 0 -0.2385 -5.8546 -0.0652 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04306351 > -79.013 > 9.74494e-05 > 1 > ZINC04306351-942 $$$$ ZINC04306353 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.4684 -0.7157 0.8859 C 0 0 0 0 0 0 0.2607 0.0507 0.6298 N 0 0 0 0 0 0 0.1742 1.4087 0.4806 C 0 0 0 0 0 0 1.2927 2.1124 0.5575 N 0 0 0 0 0 0 1.1823 3.4395 0.4074 C 0 0 0 0 0 0 -0.0598 4.0829 0.1751 C 0 0 0 0 0 0 -1.1769 3.2076 0.1177 C 0 0 0 0 0 0 -1.0401 1.8743 0.2695 N 0 0 0 0 0 0 -2.4417 3.6457 -0.0984 N 0 0 0 0 0 0 -3.6701 3.0882 -0.1349 C 0 0 0 0 0 0 -4.7460 3.7758 0.4667 C 0 0 0 0 0 0 -6.0460 3.2339 0.4328 C 0 0 0 0 0 0 -6.2809 2.0028 -0.2095 C 0 0 0 0 0 0 -5.2158 1.3158 -0.8206 C 0 0 0 0 0 0 -3.9168 1.8585 -0.7875 C 0 0 0 0 0 0 -5.4430 0.1348 -1.4427 F 0 0 0 0 0 0 -0.1822 5.5496 0.0041 N 0 3 0 0 0 0 0.7475 6.1621 -0.5131 O 0 0 0 0 0 0 -1.2178 6.0967 0.3756 O 0 5 0 0 0 0 2.3604 4.0700 0.5213 N 0 0 0 0 0 0 1.9366 -0.3836 1.8132 H 0 0 0 0 0 0 1.2409 -1.7781 0.9711 H 0 0 0 0 0 0 2.1833 -0.5758 0.0743 H 0 0 0 0 0 0 -0.6216 -0.4335 0.5728 H 0 0 0 0 0 0 -2.4814 4.6542 0.0004 H 0 0 0 0 0 0 -4.5852 4.7210 0.9660 H 0 0 0 0 0 0 -6.8636 3.7629 0.9001 H 0 0 0 0 0 0 -7.2754 1.5825 -0.2383 H 0 0 0 0 0 0 -3.1138 1.3187 -1.2667 H 0 0 0 0 0 0 3.1930 3.5015 0.5125 H 0 0 0 0 0 0 2.4505 5.0160 0.1730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04306353 > -70.2779 > 6.07283e-05 > 1 > ZINC04306353-943 $$$$ ZINC04315672 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -9.1591 -1.0675 0.1550 C 0 0 0 0 0 0 -8.0071 -1.8926 0.1428 O 0 0 0 0 0 0 -6.7938 -1.3348 -0.0449 C 0 0 0 0 0 0 -6.6503 -0.1210 -0.2126 O 0 0 0 0 0 0 -5.6743 -2.3457 -0.0248 C 0 0 0 0 0 0 -5.9977 -3.7283 -0.0514 C 0 0 0 0 0 0 -4.9976 -4.7169 -0.0405 C 0 0 0 0 0 0 -3.6460 -4.3437 -0.0018 C 0 0 0 0 0 0 -3.2978 -2.9828 0.0262 C 0 0 0 0 0 0 -4.2949 -1.9717 0.0148 C 0 0 0 0 0 0 -3.9347 -0.5979 0.0566 N 0 0 0 0 0 0 -2.7337 -0.2760 0.0042 N 0 0 0 0 0 0 -2.4435 1.1096 0.0282 C 0 0 0 0 0 0 -1.1837 1.6341 0.0394 C 0 0 0 0 0 0 -1.3455 3.0032 0.0582 N 0 0 0 0 0 0 -0.6011 3.6833 0.0713 H 0 0 0 0 0 0 -2.6427 3.3892 0.0573 N 0 0 0 0 0 0 -3.3084 2.2510 0.0388 C 0 0 0 0 0 0 -4.6423 2.2538 0.0280 N 0 0 0 0 0 0 0.0767 1.0523 0.0350 N 0 0 0 0 0 0 -9.2722 -0.5440 -0.7952 H 0 0 0 0 0 0 -10.0495 -1.6743 0.3182 H 0 0 0 0 0 0 -9.0987 -0.3281 0.9547 H 0 0 0 0 0 0 -7.0256 -4.0588 -0.0870 H 0 0 0 0 0 0 -5.2696 -5.7625 -0.0627 H 0 0 0 0 0 0 -2.8746 -5.1001 0.0077 H 0 0 0 0 0 0 -2.2482 -2.7304 0.0605 H 0 0 0 0 0 0 -5.1781 1.3978 -0.0701 H 0 0 0 0 0 0 -5.1431 3.1240 -0.0417 H 0 0 0 0 0 0 0.1702 0.0466 0.0209 H 0 0 0 0 0 0 0.9555 1.5468 0.0450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04315672 > -2.13995 > 0.00010162 > 1 > ZINC04315672-944 $$$$ ZINC04338039 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.7121 0.6565 -1.2845 C 0 0 0 0 0 0 2.9877 1.6261 -0.3732 C 0 0 0 0 0 0 3.6941 2.6769 0.2447 C 0 0 0 0 0 0 3.0195 3.5720 1.0953 C 0 0 0 0 0 0 1.6392 3.4237 1.3303 C 0 0 0 0 0 0 0.9179 2.3764 0.7078 C 0 0 0 0 0 0 1.6058 1.4769 -0.1355 C 0 0 0 0 0 0 -0.4703 2.1448 0.9071 N 0 0 0 0 0 0 -1.4206 2.9715 1.3808 C 0 0 0 0 0 0 -1.2241 4.1301 1.7381 O 0 0 0 0 0 0 -2.8331 2.3992 1.4745 C 0 0 0 0 0 0 -3.2688 1.2815 0.1057 S 0 0 0 0 0 0 -4.9588 0.7868 0.5943 C 0 0 0 0 0 0 -5.5746 1.1862 1.6742 N 0 0 0 0 0 0 -6.9450 0.6962 1.9319 N 0 0 0 0 0 0 -7.5106 -0.1002 1.1039 C 0 0 0 0 0 0 -6.8336 -0.5797 -0.1532 C 0 0 0 0 0 0 -7.3946 -1.3436 -0.9447 O 0 0 0 0 0 0 -5.5765 -0.0984 -0.3245 N 0 0 0 0 0 0 -4.8958 -0.5225 -1.4779 N 0 0 0 0 0 0 3.0567 0.3093 -2.0838 H 0 0 0 0 0 0 4.5807 1.1282 -1.7451 H 0 0 0 0 0 0 4.0529 -0.2100 -0.7174 H 0 0 0 0 0 0 4.7540 2.8001 0.0729 H 0 0 0 0 0 0 3.5610 4.3753 1.5731 H 0 0 0 0 0 0 1.1591 4.1225 1.9986 H 0 0 0 0 0 0 1.0742 0.6662 -0.6122 H 0 0 0 0 0 0 -0.8123 1.2516 0.5895 H 0 0 0 0 0 0 -2.9282 1.8680 2.4220 H 0 0 0 0 0 0 -3.5484 3.2224 1.4995 H 0 0 0 0 0 0 -8.5251 -0.4521 1.3077 H 0 0 0 0 0 0 -5.4622 -1.2528 -1.9122 H 0 0 0 0 0 0 -4.8384 0.2551 -2.1321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04338039 > 39.551 > 6.68766e-05 > 1 > ZINC04338039-945 $$$$ ZINC04350357 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.6293 3.8283 0.0078 C 0 0 0 0 0 0 1.2714 3.1580 -0.0222 C 0 0 0 0 0 0 1.1528 1.8152 -0.4326 C 0 0 0 0 0 0 -0.1112 1.1937 -0.4622 C 0 0 0 0 0 0 -1.2721 1.9042 -0.0850 C 0 0 0 0 0 0 -1.1438 3.2515 0.3239 C 0 0 0 0 0 0 0.1188 3.8755 0.3549 C 0 0 0 0 0 0 -2.5896 1.2317 -0.1241 C 0 0 0 0 0 0 -3.6961 1.7887 0.1585 N 0 0 0 0 0 0 -4.8119 0.8973 0.0422 N 0 0 0 0 0 0 -5.9317 1.5364 -0.0852 C 0 0 0 0 0 0 -7.1971 0.7513 -0.2022 C 0 0 0 0 0 0 -7.4322 -0.5633 0.3260 C 0 0 0 0 0 0 -8.6472 -0.9571 0.0495 N 0 0 0 0 0 0 -9.2155 0.1141 -0.6561 O 0 0 0 0 0 0 -8.2944 1.1657 -0.7934 N 0 0 0 0 0 0 -6.5618 -1.3900 1.0510 N 0 0 0 0 0 0 -6.0900 2.9109 -0.1040 N 0 0 0 0 0 0 2.8360 4.3027 -0.9518 H 0 0 0 0 0 0 2.6696 4.5924 0.7848 H 0 0 0 0 0 0 3.4180 3.1030 0.2099 H 0 0 0 0 0 0 2.0296 1.2561 -0.7267 H 0 0 0 0 0 0 -0.1839 0.1631 -0.7791 H 0 0 0 0 0 0 -2.0185 3.8131 0.6191 H 0 0 0 0 0 0 0.1964 4.9062 0.6698 H 0 0 0 0 0 0 -2.5636 0.1790 -0.4247 H 0 0 0 0 0 0 -5.5851 -1.1270 1.0873 H 0 0 0 0 0 0 -6.7909 -2.3623 1.1804 H 0 0 0 0 0 0 -5.2839 3.5114 -0.0353 H 0 0 0 0 0 0 -6.9716 3.3709 -0.2678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC04350357 > 23.5528 > 0.000119707 > 1 > ZINC04350357-946 $$$$ ZINC04350362 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0714 1.0392 0.3227 C 0 0 0 0 0 0 1.2092 1.5748 0.1078 C 0 0 0 0 0 0 1.3629 2.9615 -0.0669 C 0 0 0 0 0 0 0.2478 3.8241 -0.0328 C 0 0 0 0 0 0 -1.0577 3.2897 0.1760 C 0 0 0 0 0 0 -1.1906 1.8922 0.3573 C 0 0 0 0 0 0 -2.3092 4.0909 0.2255 C 0 0 0 0 0 0 -2.4525 5.2914 -0.1570 N 0 0 0 0 0 0 -3.7759 5.8005 0.0382 N 0 0 0 0 0 0 -3.7834 7.0959 0.0850 C 0 0 0 0 0 0 -5.0871 7.8014 0.2687 C 0 0 0 0 0 0 -6.3784 7.3132 -0.1264 C 0 0 0 0 0 0 -7.3082 8.1798 0.1773 N 0 0 0 0 0 0 -6.6173 9.2494 0.7663 O 0 0 0 0 0 0 -5.2372 8.9908 0.8054 N 0 0 0 0 0 0 -6.7083 6.1043 -0.7562 N 0 0 0 0 0 0 -2.6800 7.9219 -0.0430 N 0 0 0 0 0 0 0.5707 5.5155 -0.2291 Cl 0 0 0 0 0 0 -0.1965 -0.0259 0.4597 H 0 0 0 0 0 0 2.0730 0.9258 0.0799 H 0 0 0 0 0 0 2.3488 3.3738 -0.2252 H 0 0 0 0 0 0 -2.1668 1.4571 0.5199 H 0 0 0 0 0 0 -3.1728 3.5528 0.6301 H 0 0 0 0 0 0 -5.9908 5.3930 -0.8159 H 0 0 0 0 0 0 -7.6700 5.8078 -0.7960 H 0 0 0 0 0 0 -1.7639 7.5183 -0.1740 H 0 0 0 0 0 0 -2.7099 8.9242 0.0548 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC04350362 > 28.7495 > 0.000130672 > 1 > ZINC04350362-947 $$$$ ZINC04353736 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.6315 3.8254 1.7614 C 0 0 0 0 0 0 0.4494 3.1618 0.4065 C 0 0 0 0 0 0 -0.6106 2.2470 0.2276 C 0 0 0 0 0 0 -0.8162 1.6305 -1.0200 C 0 0 0 0 0 0 0.0360 1.9299 -2.0975 C 0 0 0 0 0 0 1.0951 2.8400 -1.9209 C 0 0 0 0 0 0 1.3227 3.4593 -0.6722 C 0 0 0 0 0 0 2.4534 4.3976 -0.5322 C 0 0 0 0 0 0 3.6724 4.0671 0.1145 C 0 0 0 0 0 0 4.6880 4.9346 0.2351 N 0 0 0 0 0 0 4.5142 6.1702 -0.2956 C 0 0 0 0 0 0 3.2796 6.4880 -0.9521 C 0 0 0 0 0 0 2.2555 5.6116 -1.0727 N 0 0 0 0 0 0 3.2168 7.7986 -1.4647 C 0 0 0 0 0 0 4.1924 8.7003 -1.3673 N 0 0 0 0 0 0 5.2800 8.2685 -0.7329 C 0 0 0 0 0 0 5.5046 7.0746 -0.1955 N 0 0 0 0 0 0 6.2699 9.1431 -0.6202 N 0 0 0 0 0 0 2.1146 8.2173 -2.1029 N 0 0 0 0 0 0 3.8901 2.8549 0.6444 N 0 0 0 0 0 0 0.7031 4.9080 1.6515 H 0 0 0 0 0 0 -0.2079 3.6152 2.4245 H 0 0 0 0 0 0 1.5402 3.4668 2.2454 H 0 0 0 0 0 0 -1.2770 2.0164 1.0465 H 0 0 0 0 0 0 -1.6315 0.9336 -1.1518 H 0 0 0 0 0 0 -0.1229 1.4643 -3.0595 H 0 0 0 0 0 0 1.7449 3.0692 -2.7534 H 0 0 0 0 0 0 7.1286 8.8862 -0.1610 H 0 0 0 0 0 0 6.1847 10.0677 -1.0096 H 0 0 0 0 0 0 1.3163 7.6002 -2.1575 H 0 0 0 0 0 0 2.0170 9.1715 -2.4092 H 0 0 0 0 0 0 3.2153 2.1109 0.5304 H 0 0 0 0 0 0 4.7939 2.6151 1.0234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04353736 > -36.52 > 6.79841e-05 > 1 > ZINC04353736-948 $$$$ ZINC04354676 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -6.6306 -4.7330 -0.8951 C 0 0 0 0 0 0 -6.1895 -3.9176 0.0735 C 0 0 0 0 0 0 -5.0497 -2.9410 -0.0946 C 0 0 0 0 0 0 -5.4991 -1.5720 0.0925 N 0 0 0 0 0 0 -4.5959 -0.5026 0.0766 C 0 0 0 0 0 0 -4.9098 0.8386 0.0148 C 0 0 0 0 0 0 -3.7287 1.6932 0.0124 C 0 0 0 0 0 0 -2.5364 0.9094 0.0722 C 0 0 0 0 0 0 -2.8793 -0.8089 0.1269 S 0 0 0 0 0 0 -1.3169 1.5792 0.0791 C 0 0 0 0 0 0 -1.2759 2.9098 0.0289 N 0 0 0 0 0 0 -2.4380 3.5338 -0.0298 C 0 0 0 0 0 0 -3.6619 3.0351 -0.0362 N 0 0 0 0 0 0 -2.3693 4.8881 -0.0911 N 0 0 0 0 0 0 -0.1468 0.9383 0.1367 N 0 0 0 0 0 0 -6.2083 1.4209 -0.0416 C 0 0 0 0 0 0 -7.2834 1.8505 -0.0885 N 0 0 0 0 0 0 -6.1825 -4.7317 -1.8781 H 0 0 0 0 0 0 -7.4497 -5.4148 -0.7179 H 0 0 0 0 0 0 -6.6605 -3.9460 1.0466 H 0 0 0 0 0 0 -4.6056 -3.0517 -1.0855 H 0 0 0 0 0 0 -4.2820 -3.1916 0.6394 H 0 0 0 0 0 0 -6.4846 -1.4102 -0.0766 H 0 0 0 0 0 0 -3.2165 5.4106 0.0606 H 0 0 0 0 0 0 -1.4818 5.3205 0.1066 H 0 0 0 0 0 0 -0.0874 -0.0677 0.1403 H 0 0 0 0 0 0 0.7135 1.4632 0.1039 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 3 0 0 0 M END > ZINC04354676 > -128.498 > 0.00014621 > 1 > ZINC04354676-949 $$$$ ZINC04358947 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -7.0223 1.1693 -0.1925 C 0 0 0 0 0 0 -5.7433 1.6951 0.0717 C 0 0 0 0 0 0 -4.6306 0.8387 0.1964 C 0 0 0 0 0 0 -4.8150 -0.5542 0.0605 C 0 0 0 0 0 0 -6.0930 -1.0807 -0.2047 C 0 0 0 0 0 0 -7.2095 -0.2274 -0.3246 C 0 0 0 0 0 0 -8.4635 -0.8326 -0.6086 N 0 0 0 0 0 0 -9.7075 -0.3405 -0.4706 C 0 0 0 0 0 0 -9.9700 0.7801 -0.0417 O 0 0 0 0 0 0 -10.8641 -1.2583 -0.8704 C 0 0 0 0 0 0 -10.3265 -2.9189 -1.2729 Cl 0 0 0 0 0 0 -3.4198 1.3657 0.4697 N 0 0 0 0 0 0 -2.1552 1.1374 -0.0562 C 0 0 0 0 0 0 -1.9651 0.2930 -1.0203 N 0 0 0 0 0 0 -0.6842 0.0932 -1.5030 N 0 3 0 0 0 0 -0.2667 0.8194 -2.3991 O 0 0 0 0 0 0 -0.0060 -0.8087 -1.0226 O 0 5 0 0 0 0 -1.1704 1.8951 0.5551 N 0 0 0 0 0 0 -7.8443 1.8608 -0.2997 H 0 0 0 0 0 0 -5.6314 2.7656 0.1627 H 0 0 0 0 0 0 -3.9757 -1.2284 0.1573 H 0 0 0 0 0 0 -6.2043 -2.1501 -0.3086 H 0 0 0 0 0 0 -8.4339 -1.7946 -0.9150 H 0 0 0 0 0 0 -11.5812 -1.3221 -0.0520 H 0 0 0 0 0 0 -11.3767 -0.8452 -1.7390 H 0 0 0 0 0 0 -3.5423 2.1833 1.0430 H 0 0 0 0 0 0 -0.1984 1.8549 0.2731 H 0 0 0 0 0 0 -1.2898 2.4856 1.3639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04358947 > 2.44719 > 0.000107324 > 1 > ZINC04358947-950 $$$$ ZINC04360869 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.5314 -0.4332 -0.0924 C 0 0 0 0 0 0 3.5813 0.7442 -0.0372 C 0 0 0 0 0 0 4.0474 2.0734 -0.0234 C 0 0 0 0 0 0 3.1028 3.1244 0.0230 C 0 0 0 0 0 0 1.7628 2.9342 0.0594 N 0 0 0 0 0 0 1.3335 1.6684 0.0550 C 0 0 0 0 0 0 2.1942 0.5571 -0.0002 C 0 0 0 0 0 0 1.2970 -0.5124 -0.0040 N 0 0 0 0 0 0 1.5425 -1.4911 -0.0374 H 0 0 0 0 0 0 -0.0253 -0.1430 0.0384 N 0 0 0 0 0 0 0.0181 1.1713 0.0873 C 0 0 0 0 0 0 -1.0721 1.9296 0.1322 N 0 0 0 0 0 0 3.5593 4.3921 0.0305 N 0 0 0 0 0 0 2.7891 5.4761 0.0285 N 0 0 0 0 0 0 3.3752 6.6179 0.0469 C 0 0 0 0 0 0 2.6533 7.8662 0.0442 C 0 0 0 0 0 0 3.1733 9.1350 0.0692 C 0 0 0 0 0 0 2.1695 10.1492 0.0574 C 0 0 0 0 0 0 0.8911 9.6486 0.0231 C 0 0 0 0 0 0 0.9038 7.9009 0.0060 S 0 0 0 0 0 0 -0.3194 10.4120 0.0028 N 0 3 0 0 0 0 -0.2234 11.6351 0.0213 O 0 0 0 0 0 0 -1.3870 9.8115 -0.0332 O 0 5 0 0 0 0 4.3550 -1.0173 -0.9958 H 0 0 0 0 0 0 5.5706 -0.1044 -0.0959 H 0 0 0 0 0 0 4.3812 -1.0792 0.7728 H 0 0 0 0 0 0 5.1067 2.2767 -0.0516 H 0 0 0 0 0 0 -1.9232 1.5369 -0.2294 H 0 0 0 0 0 0 -0.8909 2.9059 -0.0561 H 0 0 0 0 0 0 4.5615 4.4827 0.0279 H 0 0 0 0 0 0 4.4638 6.6911 0.0663 H 0 0 0 0 0 0 4.2274 9.3711 0.0954 H 0 0 0 0 0 0 2.4077 11.2030 0.0738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04360869 > -41.6365 > 0.000134246 > 1 > ZINC04360869-951 $$$$ ZINC04383107 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.7066 2.2352 -0.0713 C 0 0 0 0 0 0 2.4545 1.4902 -0.0215 N 0 0 0 0 0 0 1.2228 2.1606 0.0091 C 0 0 0 0 0 0 0.0793 1.4482 0.0591 C 0 0 0 0 0 0 0.0273 -0.0071 0.0792 C 0 0 0 0 0 0 -1.0497 -0.6080 0.1159 O 0 0 0 0 0 0 1.2550 -0.6056 0.0461 N 0 0 0 0 0 0 2.5090 0.0826 0.0139 C 0 0 0 0 0 0 3.5978 -0.6047 0.0173 N 0 0 0 0 0 0 1.2764 -2.0049 0.0235 N 0 0 0 0 0 0 -0.9607 2.3495 0.0800 N 0 0 0 0 0 0 -1.9388 2.1081 0.1167 H 0 0 0 0 0 0 -0.4172 3.5827 0.0425 C 0 0 0 0 0 0 0.9246 3.5226 -0.0026 N 0 0 0 0 0 0 -1.1811 4.8318 0.0491 C 0 0 0 0 0 0 -2.5947 4.8188 0.0991 C 0 0 0 0 0 0 -3.3200 6.0270 0.1049 C 0 0 0 0 0 0 -2.6398 7.2587 0.0607 C 0 0 0 0 0 0 -1.2334 7.2819 0.0107 C 0 0 0 0 0 0 -0.5085 6.0740 0.0050 C 0 0 0 0 0 0 4.3074 2.0248 0.8140 H 0 0 0 0 0 0 4.2845 1.9484 -0.9504 H 0 0 0 0 0 0 3.5355 3.3108 -0.1161 H 0 0 0 0 0 0 3.3401 -1.5837 0.0660 H 0 0 0 0 0 0 0.4058 -2.3240 0.4493 H 0 0 0 0 0 0 1.2573 -2.3062 -0.9487 H 0 0 0 0 0 0 -3.1386 3.8875 0.1338 H 0 0 0 0 0 0 -4.3998 6.0099 0.1433 H 0 0 0 0 0 0 -3.1959 8.1854 0.0652 H 0 0 0 0 0 0 -0.7082 8.2256 -0.0231 H 0 0 0 0 0 0 0.5714 6.1026 -0.0334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04383107 > -18.9908 > 9.96514e-05 > 1 > ZINC04383107-952 $$$$ ZINC04386661 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.9795 3.0203 -0.1559 C 0 0 0 0 0 0 3.2328 3.4807 -1.2580 C 0 0 0 0 0 0 1.9279 2.9987 -1.4812 C 0 0 0 0 0 0 1.3586 2.0526 -0.6047 C 0 0 0 0 0 0 2.1146 1.5917 0.5041 C 0 0 0 0 0 0 3.4211 2.0752 0.7264 C 0 0 0 0 0 0 1.4841 0.5835 1.4225 C 0 0 0 0 0 0 2.0679 0.1314 2.4055 O 0 0 0 0 0 0 0.2403 0.2124 1.0931 N 0 0 0 0 0 0 -0.2235 -0.4626 1.6804 H 0 0 0 0 0 0 -0.4351 0.7165 -0.0199 C 0 0 0 0 0 0 0.0543 1.5871 -0.8493 N 0 0 0 0 0 0 -1.8331 0.1427 -0.1832 C 0 0 0 0 0 0 -2.3795 -1.0798 1.0629 S 0 0 0 0 0 0 -3.9992 -1.4133 0.4505 C 0 0 0 0 0 0 -4.5304 -0.8602 -0.6475 N 0 0 0 0 0 0 -5.8221 -1.3063 -0.8896 N 0 0 0 0 0 0 -6.2231 -2.1828 0.0310 C 0 0 0 0 0 0 -5.0529 -2.5473 1.2867 S 0 0 0 0 0 0 -7.4705 -2.7729 0.0136 N 0 0 0 0 0 0 4.9801 3.3915 0.0132 H 0 0 0 0 0 0 3.6612 4.2057 -1.9347 H 0 0 0 0 0 0 1.3632 3.3582 -2.3295 H 0 0 0 0 0 0 3.9922 1.7203 1.5730 H 0 0 0 0 0 0 -2.5397 0.9737 -0.1853 H 0 0 0 0 0 0 -1.8941 -0.3186 -1.1699 H 0 0 0 0 0 0 -8.0597 -2.6417 -0.7953 H 0 0 0 0 0 0 -7.6839 -3.5539 0.6144 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC04386661 > -33.3832 > 0.000102988 > 1 > ZINC04386661-953 $$$$ ZINC04386661 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.0036 -0.5777 0.0536 C 0 0 0 0 0 0 -0.0280 0.1936 -0.5192 C 0 0 0 0 0 0 0.1367 1.5822 -0.6912 C 0 0 0 0 0 0 1.3406 2.1923 -0.2858 C 0 0 0 0 0 0 2.3811 1.4267 0.2896 C 0 0 0 0 0 0 2.2068 0.0357 0.4579 C 0 0 0 0 0 0 3.6587 2.1343 0.7089 C 0 0 0 0 0 0 4.5665 1.4716 1.2098 O 0 0 0 0 0 0 3.7526 3.5185 0.5075 N 0 0 0 0 0 0 2.7368 4.1242 -0.0295 C 0 0 0 0 0 0 1.5582 3.5086 -0.4228 N 0 0 0 0 0 0 0.8234 4.0674 -0.8363 H 0 0 0 0 0 0 2.7785 5.6228 -0.2721 C 0 0 0 0 0 0 1.3112 6.3455 -1.0887 S 0 0 0 0 0 0 1.8164 8.0347 -1.1532 C 0 0 0 0 0 0 2.9763 8.5085 -0.6800 N 0 0 0 0 0 0 3.1021 9.8782 -0.8669 N 0 0 0 0 0 0 2.0354 10.3934 -1.4770 C 0 0 0 0 0 0 0.7702 9.2472 -1.8822 S 0 0 0 0 0 0 1.9167 11.7354 -1.7769 N 0 0 0 0 0 0 0.8730 -1.6425 0.1837 H 0 0 0 0 0 0 -0.9477 -0.2823 -0.8270 H 0 0 0 0 0 0 -0.6611 2.1623 -1.1312 H 0 0 0 0 0 0 2.9926 -0.5631 0.8962 H 0 0 0 0 0 0 2.9249 6.1198 0.6880 H 0 0 0 0 0 0 3.6594 5.8466 -0.8757 H 0 0 0 0 0 0 2.7254 12.3279 -1.6606 H 0 0 0 0 0 0 1.1974 12.0621 -2.4031 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC04386661 > -23.4778 > 8.06325e-05 > 1 > ZINC04386661-954 $$$$ ZINC04386661 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.1944 -0.6270 -0.0331 C 0 0 0 0 0 0 -0.0174 0.0879 -0.0410 C 0 0 0 0 0 0 0.0002 1.4955 -0.0335 C 0 0 0 0 0 0 1.2132 2.2088 -0.0203 C 0 0 0 0 0 0 2.4272 1.4806 -0.0163 C 0 0 0 0 0 0 2.4203 0.0659 -0.0200 C 0 0 0 0 0 0 3.6061 2.2500 -0.0043 C 0 0 0 0 0 0 4.8333 1.6575 -0.0081 O 0 0 0 0 0 0 3.5727 3.5866 0.0062 N 0 0 0 0 0 0 2.3790 4.1665 0.0011 C 0 0 0 0 0 0 1.2036 3.5489 -0.0090 N 0 0 0 0 0 0 4.7726 0.7306 -0.1501 H 0 0 0 0 0 0 2.3558 5.6788 -0.0341 C 0 0 0 0 0 0 2.2366 6.2444 -1.7589 S 0 0 0 0 0 0 2.2427 7.9790 -1.4761 C 0 0 0 0 0 0 2.2803 8.5635 -0.2705 N 0 0 0 0 0 0 2.2735 9.9488 -0.3549 N 0 0 0 0 0 0 2.2332 10.3657 -1.6201 C 0 0 0 0 0 0 2.1986 9.0987 -2.8329 S 0 0 0 0 0 0 2.2191 11.7008 -1.9706 N 0 0 0 0 0 0 1.1805 -1.7094 -0.0355 H 0 0 0 0 0 0 -0.9596 -0.4411 -0.0511 H 0 0 0 0 0 0 -0.9229 2.0541 -0.0383 H 0 0 0 0 0 0 3.3370 -0.5021 -0.0079 H 0 0 0 0 0 0 1.5050 6.0467 0.5405 H 0 0 0 0 0 0 3.2613 6.0749 0.4273 H 0 0 0 0 0 0 2.4077 12.3845 -1.2528 H 0 0 0 0 0 0 2.4012 11.9788 -2.9223 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC04386661 > -112.762 > 6.87505e-05 > 1 > ZINC04386661-955 $$$$ ZINC04387028 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.3161 1.6838 -3.8034 C 0 0 0 0 0 0 -3.9721 0.4795 -4.1147 C 0 0 0 0 0 0 -4.1612 -0.4915 -3.1143 C 0 0 0 0 0 0 -3.6934 -0.2690 -1.8044 C 0 0 0 0 0 0 -3.0179 0.9368 -1.4843 C 0 0 0 0 0 0 -2.8449 1.9114 -2.4967 C 0 0 0 0 0 0 -2.5025 1.1956 -0.0630 C 0 0 2 0 0 0 -2.2694 0.2360 0.3984 H 0 0 0 0 0 0 -3.5924 1.8742 0.8094 C 0 0 0 0 0 0 -3.5753 3.4091 0.7364 C 0 0 0 0 0 0 -4.6071 4.0532 0.8971 O 0 0 0 0 0 0 -2.3896 4.0108 0.5531 N 0 0 0 0 0 0 -1.2098 3.3180 0.2770 C 0 0 0 0 0 0 -1.1997 1.9941 -0.0186 C 0 0 0 0 0 0 0.0947 1.3402 -0.2594 C 0 0 0 0 0 0 0.2483 0.1446 -0.4988 O 0 0 0 0 0 0 1.1660 2.1617 -0.1981 N 0 0 0 0 0 0 2.0546 1.7223 -0.3661 H 0 0 0 0 0 0 1.0836 3.5267 0.0822 C 0 0 0 0 0 0 -0.0521 4.0997 0.3140 N 0 0 0 0 0 0 2.2945 4.1785 0.0880 N 0 0 0 0 0 0 -3.9847 -1.4892 -0.6148 Cl 0 0 0 0 0 0 -3.1764 2.4359 -4.5668 H 0 0 0 0 0 0 -4.3358 0.3024 -5.1163 H 0 0 0 0 0 0 -4.6729 -1.4133 -3.3487 H 0 0 0 0 0 0 -2.3532 2.8486 -2.2826 H 0 0 0 0 0 0 -3.4157 1.6222 1.8552 H 0 0 0 0 0 0 -4.5860 1.4924 0.5710 H 0 0 0 0 0 0 -2.3526 5.0173 0.5939 H 0 0 0 0 0 0 3.1952 3.7616 -0.0879 H 0 0 0 0 0 0 2.3555 5.1680 0.2828 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04387028 > 7_R_5_14_9_8 > -12.2537 > 0.000103386 > 1 > 7_R_5_14_9_8 > 7_R_5_14_9_8 > ZINC04387028-956 $$$$ ZINC04387028 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.2982 1.6513 -3.8446 C 0 0 0 0 0 0 -4.0369 0.4854 -4.1129 C 0 0 0 0 0 0 -4.2688 -0.4462 -3.0846 C 0 0 0 0 0 0 -3.7626 -0.2216 -1.7896 C 0 0 0 0 0 0 -3.0075 0.9467 -1.5108 C 0 0 0 0 0 0 -2.7891 1.8814 -2.5524 C 0 0 0 0 0 0 -2.4521 1.1965 -0.1013 C 0 0 2 0 0 0 -2.1844 0.2301 0.3273 H 0 0 0 0 0 0 -3.5326 1.8208 0.8166 C 0 0 0 0 0 0 -3.5807 3.3485 0.7204 C 0 0 0 0 0 0 -4.6287 3.9596 0.8952 O 0 0 0 0 0 0 -2.4272 3.9968 0.4944 N 0 0 0 0 0 0 -1.2031 3.3610 0.2199 C 0 0 0 0 0 0 -1.1695 2.0349 -0.0695 C 0 0 0 0 0 0 0.1392 1.3939 -0.3128 C 0 0 0 0 0 0 0.2398 0.1905 -0.5347 O 0 0 0 0 0 0 1.2791 2.2112 -0.2796 N 0 0 0 0 0 0 -0.0789 5.0869 0.4793 H 0 0 0 0 0 0 1.1663 3.4687 -0.0194 C 0 0 0 0 0 0 -0.0332 4.1098 0.2414 N 0 0 0 0 0 0 2.2858 4.2587 0.0114 N 0 0 0 0 0 0 -4.1073 -1.3908 -0.5634 Cl 0 0 0 0 0 0 -3.1197 2.3693 -4.6323 H 0 0 0 0 0 0 -4.4270 0.3051 -5.1040 H 0 0 0 0 0 0 -4.8402 -1.3402 -3.2864 H 0 0 0 0 0 0 -2.2275 2.7862 -2.3790 H 0 0 0 0 0 0 -3.2992 1.5845 1.8551 H 0 0 0 0 0 0 -4.5178 1.3948 0.6226 H 0 0 0 0 0 0 -2.4869 5.0027 0.4934 H 0 0 0 0 0 0 3.1878 3.8400 -0.1709 H 0 0 0 0 0 0 2.3419 5.2465 0.1936 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04387028 > 7_R_5_14_9_8 > -4.67032 > 0.000133035 > 1 > 7_R_5_14_9_8 > 7_R_5_14_9_8 > ZINC04387028-957 $$$$ ZINC04387028 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.1387 1.6249 -3.8735 C 0 0 0 0 0 0 -3.8276 0.4365 -4.1742 C 0 0 0 0 0 0 -4.0915 -0.4958 -3.1542 C 0 0 0 0 0 0 -3.6671 -0.2481 -1.8343 C 0 0 0 0 0 0 -2.9638 0.9445 -1.5223 C 0 0 0 0 0 0 -2.7121 1.8779 -2.5560 C 0 0 0 0 0 0 -2.4981 1.2318 -0.0907 C 0 0 2 0 0 0 -2.2800 0.2789 0.3912 H 0 0 0 0 0 0 -3.5977 1.9069 0.7592 C 0 0 0 0 0 0 -3.6118 3.4318 0.6279 C 0 0 0 0 0 0 -4.6637 4.0567 0.7339 O 0 0 0 0 0 0 -2.4400 4.0496 0.4367 N 0 0 0 0 0 0 -1.2008 3.3999 0.2436 C 0 0 0 0 0 0 -1.1872 2.0152 -0.0326 C 0 0 0 0 0 0 0.0728 1.4307 -0.2588 C 0 0 0 0 0 0 0.1855 0.1099 -0.5729 O 0 0 0 0 0 0 1.1972 2.1566 -0.1980 N 0 0 0 0 0 0 -0.6139 -0.2508 -0.9182 H 0 0 0 0 0 0 1.0626 3.4377 0.0737 C 0 0 0 0 0 0 -0.0574 4.1055 0.2781 N 0 0 0 0 0 0 2.2083 4.1617 0.1333 N 0 0 0 0 0 0 -4.0244 -1.4277 -0.6231 Cl 0 0 0 0 0 0 -2.9399 2.3460 -4.6540 H 0 0 0 0 0 0 -4.1579 0.2417 -5.1846 H 0 0 0 0 0 0 -4.6259 -1.4064 -3.3833 H 0 0 0 0 0 0 -2.1923 2.8022 -2.3531 H 0 0 0 0 0 0 -3.4086 1.7028 1.8137 H 0 0 0 0 0 0 -4.5827 1.4897 0.5439 H 0 0 0 0 0 0 -2.4352 5.0566 0.4457 H 0 0 0 0 0 0 3.0433 3.7249 -0.2205 H 0 0 0 0 0 0 2.1287 5.1639 0.1119 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04387028 > 7_R_5_14_9_8 > -130.762 > 0.000173249 > 1 > 7_R_5_14_9_8 > 7_R_5_14_9_8 > ZINC04387028-958 $$$$ ZINC04387034 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.4138 1.7201 -3.7869 C 0 0 0 0 0 0 -3.9737 0.4696 -4.1093 C 0 0 0 0 0 0 -4.0702 -0.5300 -3.1226 C 0 0 0 0 0 0 -3.6055 -0.2842 -1.8168 C 0 0 0 0 0 0 -3.0331 0.9658 -1.4869 C 0 0 0 0 0 0 -2.9470 1.9680 -2.4815 C 0 0 0 0 0 0 -2.5326 1.2213 -0.0643 C 0 0 2 0 0 0 -2.3351 0.2526 0.3974 H 0 0 0 0 0 0 -3.6183 1.9233 0.7946 C 0 0 0 0 0 0 -3.5688 3.4577 0.7249 C 0 0 0 0 0 0 -4.5880 4.1226 0.8814 O 0 0 0 0 0 0 -2.3706 4.0357 0.5473 N 0 0 0 0 0 0 -1.2032 3.3205 0.2757 C 0 0 0 0 0 0 -1.2161 1.9960 -0.0171 C 0 0 0 0 0 0 0.0671 1.3186 -0.2529 C 0 0 0 0 0 0 0.2006 0.1200 -0.4895 O 0 0 0 0 0 0 1.1528 2.1207 -0.1898 N 0 0 0 0 0 0 2.0336 1.6650 -0.3545 H 0 0 0 0 0 0 1.0942 3.4874 0.0881 C 0 0 0 0 0 0 -0.0316 4.0812 0.3154 N 0 0 0 0 0 0 2.3167 4.1173 0.0966 N 0 0 0 0 0 0 -3.7221 -1.2541 -0.8788 F 0 0 0 0 0 0 -3.3444 2.4914 -4.5408 H 0 0 0 0 0 0 -4.3332 0.2776 -5.1097 H 0 0 0 0 0 0 -4.5039 -1.4896 -3.3612 H 0 0 0 0 0 0 -2.5272 2.9362 -2.2520 H 0 0 0 0 0 0 -3.4600 1.6669 1.8423 H 0 0 0 0 0 0 -4.6163 1.5619 0.5430 H 0 0 0 0 0 0 -2.3137 5.0412 0.5898 H 0 0 0 0 0 0 3.2101 3.6838 -0.0766 H 0 0 0 0 0 0 2.3950 5.1058 0.2897 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04387034 > 7_R_5_14_9_8 > -12.7795 > 0.000154429 > 1 > 7_R_5_14_9_8 > 7_R_5_14_9_8 > ZINC04387034-959 $$$$ ZINC04387034 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.3258 1.6561 -3.8527 C 0 0 0 0 0 0 -4.0572 0.4806 -4.1062 C 0 0 0 0 0 0 -4.2726 -0.4471 -3.0698 C 0 0 0 0 0 0 -3.7558 -0.2040 -1.7834 C 0 0 0 0 0 0 -3.0130 0.9697 -1.5207 C 0 0 0 0 0 0 -2.8075 1.9014 -2.5662 C 0 0 0 0 0 0 -2.4629 1.2070 -0.1114 C 0 0 2 0 0 0 -2.2183 0.2285 0.3061 H 0 0 0 0 0 0 -3.5424 1.8340 0.8048 C 0 0 0 0 0 0 -3.5801 3.3625 0.7130 C 0 0 0 0 0 0 -4.6246 3.9801 0.8867 O 0 0 0 0 0 0 -2.4217 4.0038 0.4915 N 0 0 0 0 0 0 -1.2007 3.3608 0.2200 C 0 0 0 0 0 0 -1.1745 2.0351 -0.0721 C 0 0 0 0 0 0 0.1308 1.3857 -0.3104 C 0 0 0 0 0 0 0.2245 0.1820 -0.5339 O 0 0 0 0 0 0 1.2760 2.1953 -0.2706 N 0 0 0 0 0 0 -0.0661 5.0785 0.4881 H 0 0 0 0 0 0 1.1705 3.4531 -0.0085 C 0 0 0 0 0 0 -0.0259 4.1016 0.2483 N 0 0 0 0 0 0 2.2951 4.2354 0.0288 N 0 0 0 0 0 0 -3.9907 -1.0986 -0.7941 F 0 0 0 0 0 0 -3.1603 2.3694 -4.6475 H 0 0 0 0 0 0 -4.4536 0.2898 -5.0928 H 0 0 0 0 0 0 -4.8361 -1.3493 -3.2552 H 0 0 0 0 0 0 -2.2511 2.8106 -2.3987 H 0 0 0 0 0 0 -3.3139 1.5931 1.8433 H 0 0 0 0 0 0 -4.5287 1.4129 0.6053 H 0 0 0 0 0 0 -2.4748 5.0101 0.4931 H 0 0 0 0 0 0 3.1951 3.8110 -0.1503 H 0 0 0 0 0 0 2.3570 5.2225 0.2131 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04387034 > 7_R_5_14_9_8 > -5.21296 > 0.000125488 > 1 > 7_R_5_14_9_8 > 7_R_5_14_9_8 > ZINC04387034-960 $$$$ ZINC04387034 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.8895 1.7283 -3.7260 C 0 0 0 0 0 0 -3.7762 0.4042 -4.1889 C 0 0 0 0 0 0 -3.2908 -0.5983 -3.3287 C 0 0 0 0 0 0 -2.9269 -0.2787 -2.0074 C 0 0 0 0 0 0 -3.0499 1.0456 -1.5264 C 0 0 0 0 0 0 -3.5251 2.0482 -2.4035 C 0 0 0 0 0 0 -2.6523 1.3723 -0.0840 C 0 0 2 0 0 0 -2.5849 0.4293 0.4596 H 0 0 0 0 0 0 -3.7069 2.1993 0.6908 C 0 0 0 0 0 0 -3.5284 3.7149 0.5602 C 0 0 0 0 0 0 -4.4973 4.4630 0.6581 O 0 0 0 0 0 0 -2.2929 4.1862 0.3566 N 0 0 0 0 0 0 -1.1337 3.3961 0.1966 C 0 0 0 0 0 0 -1.2673 2.0064 -0.0124 C 0 0 0 0 0 0 -0.0717 1.2736 -0.1541 C 0 0 0 0 0 0 -0.0812 -0.0748 -0.3567 O 0 0 0 0 0 0 1.1230 1.8784 -0.0954 N 0 0 0 0 0 0 -0.9232 -0.4278 -0.6086 H 0 0 0 0 0 0 1.1225 3.1805 0.0942 C 0 0 0 0 0 0 0.0784 3.9754 0.2313 N 0 0 0 0 0 0 2.3388 3.7788 0.1490 N 0 0 0 0 0 0 -2.4255 -1.2462 -1.2027 F 0 0 0 0 0 0 -4.2559 2.5016 -4.3867 H 0 0 0 0 0 0 -4.0542 0.1588 -5.2038 H 0 0 0 0 0 0 -3.1894 -1.6140 -3.6821 H 0 0 0 0 0 0 -3.6182 3.0730 -2.0795 H 0 0 0 0 0 0 -3.6046 1.9901 1.7564 H 0 0 0 0 0 0 -4.7218 1.9011 0.4233 H 0 0 0 0 0 0 -2.1691 5.1856 0.3477 H 0 0 0 0 0 0 3.1238 3.2337 -0.1672 H 0 0 0 0 0 0 2.3660 4.7791 0.0513 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04387034 > 7_R_5_14_9_8 > -131.487 > 0.000128331 > 1 > 7_R_5_14_9_8 > 7_R_5_14_9_8 > ZINC04387034-961 $$$$ ZINC04387040 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.1796 -0.8337 -0.2664 C 0 0 0 0 0 0 0.0010 -0.0620 -0.2610 C 0 0 0 0 0 0 0.0556 1.3226 0.0088 C 0 0 0 0 0 0 1.3072 1.9258 0.2703 C 0 0 0 0 0 0 2.4844 1.1544 0.2665 C 0 0 0 0 0 0 2.4217 -0.2254 -0.0022 C 0 0 0 0 0 0 4.1597 1.9789 0.6291 Br 0 0 0 0 0 0 -1.2317 2.1442 0.0116 C 0 0 2 0 0 0 -2.0704 1.4466 0.0403 H 0 0 0 0 0 0 -1.3766 2.9741 -1.2917 C 0 0 0 0 0 0 -0.7481 4.3748 -1.2146 C 0 0 0 0 0 0 -0.3380 4.9284 -2.2295 O 0 0 0 0 0 0 -0.7182 4.9828 -0.0183 N 0 0 0 0 0 0 -1.1013 4.3624 1.1719 C 0 0 0 0 0 0 -1.3604 3.0332 1.2458 C 0 0 0 0 0 0 -1.7976 2.4747 2.5331 C 0 0 0 0 0 0 -2.1129 1.3014 2.7220 O 0 0 0 0 0 0 -1.8476 3.3635 3.5499 N 0 0 0 0 0 0 -2.1379 2.9882 4.4363 H 0 0 0 0 0 0 -1.5364 4.7177 3.4138 C 0 0 0 0 0 0 -1.1801 5.2162 2.2752 N 0 0 0 0 0 0 -1.6477 5.4448 4.5757 N 0 0 0 0 0 0 1.1304 -1.8933 -0.4712 H 0 0 0 0 0 0 -0.9469 -0.5418 -0.4607 H 0 0 0 0 0 0 1.3793 2.9832 0.4757 H 0 0 0 0 0 0 3.3273 -0.8138 -0.0040 H 0 0 0 0 0 0 -0.9856 2.4294 -2.1520 H 0 0 0 0 0 0 -2.4360 3.1356 -1.4917 H 0 0 0 0 0 0 -0.3822 5.9324 0.0273 H 0 0 0 0 0 0 -1.9104 5.0852 5.4800 H 0 0 0 0 0 0 -1.4435 6.4340 4.5952 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC04387040 > 8_S_15_3_10_9 > -15.587 > 0.000191203 > 1 > 8_S_15_3_10_9 > 8_S_15_3_10_9 > ZINC04387040-962 $$$$ ZINC04387040 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.1746 -0.8457 -0.1782 C 0 0 0 0 0 0 0.0025 -0.0644 -0.1665 C 0 0 0 0 0 0 0.0777 1.3350 0.0052 C 0 0 0 0 0 0 1.3446 1.9411 0.1672 C 0 0 0 0 0 0 2.5157 1.1607 0.1561 C 0 0 0 0 0 0 2.4322 -0.2330 -0.0178 C 0 0 0 0 0 0 4.2101 1.9958 0.3785 Br 0 0 0 0 0 0 -1.2059 2.1647 0.0187 C 0 0 2 0 0 0 -2.0477 1.4707 0.0522 H 0 0 0 0 0 0 -1.3649 2.9883 -1.2828 C 0 0 0 0 0 0 -0.7032 4.3689 -1.2103 C 0 0 0 0 0 0 -0.2924 4.9217 -2.2238 O 0 0 0 0 0 0 -0.6299 4.9712 -0.0125 N 0 0 0 0 0 0 -1.0344 4.3820 1.1990 C 0 0 0 0 0 0 -1.3216 3.0568 1.2552 C 0 0 0 0 0 0 -1.8017 2.4859 2.5300 C 0 0 0 0 0 0 -2.1422 1.3091 2.6238 O 0 0 0 0 0 0 -1.8716 3.3414 3.6395 N 0 0 0 0 0 0 -0.9211 6.1559 2.2727 H 0 0 0 0 0 0 -1.5510 4.5844 3.5182 C 0 0 0 0 0 0 -1.1344 5.1741 2.3361 N 0 0 0 0 0 0 -1.6173 5.4121 4.6085 N 0 0 0 0 0 0 1.1076 -1.9165 -0.3044 H 0 0 0 0 0 0 -0.9574 -0.5492 -0.2789 H 0 0 0 0 0 0 1.4364 3.0072 0.3031 H 0 0 0 0 0 0 3.3325 -0.8293 -0.0235 H 0 0 0 0 0 0 -0.9996 2.4338 -2.1483 H 0 0 0 0 0 0 -2.4249 3.1696 -1.4625 H 0 0 0 0 0 0 -0.2307 5.8967 -0.0157 H 0 0 0 0 0 0 -1.9122 5.0317 5.4975 H 0 0 0 0 0 0 -1.3783 6.3881 4.6599 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC04387040 > 8_S_15_3_10_9 > -7.80325 > 0.000142328 > 1 > 8_S_15_3_10_9 > 8_S_15_3_10_9 > ZINC04387040-963 $$$$ ZINC04387040 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.1043 -0.8095 -0.3049 C 0 0 0 0 0 0 -0.0593 -0.0156 -0.3249 C 0 0 0 0 0 0 0.0078 1.3547 0.0075 C 0 0 0 0 0 0 1.2543 1.9221 0.3555 C 0 0 0 0 0 0 2.4167 1.1288 0.3752 C 0 0 0 0 0 0 2.3422 -0.2373 0.0464 C 0 0 0 0 0 0 4.0860 1.9050 0.8510 Br 0 0 0 0 0 0 -1.2606 2.1990 -0.0098 C 0 0 2 0 0 0 -2.1081 1.5117 0.0176 H 0 0 0 0 0 0 -1.4165 3.0199 -1.3085 C 0 0 0 0 0 0 -0.7569 4.4000 -1.2458 C 0 0 0 0 0 0 -0.3237 4.9272 -2.2668 O 0 0 0 0 0 0 -0.7091 5.0161 -0.0587 N 0 0 0 0 0 0 -1.1223 4.4532 1.1689 C 0 0 0 0 0 0 -1.3824 3.0675 1.2365 C 0 0 0 0 0 0 -1.7346 2.5545 2.4977 C 0 0 0 0 0 0 -1.9446 1.2197 2.6688 O 0 0 0 0 0 0 -1.8432 3.3507 3.5693 N 0 0 0 0 0 0 -1.3805 0.7067 2.1133 H 0 0 0 0 0 0 -1.5901 4.6297 3.3841 C 0 0 0 0 0 0 -1.2204 5.2247 2.2652 N 0 0 0 0 0 0 -1.7043 5.4278 4.4748 N 0 0 0 0 0 0 1.0503 -1.8576 -0.5629 H 0 0 0 0 0 0 -1.0012 -0.4672 -0.6048 H 0 0 0 0 0 0 1.3351 2.9682 0.6099 H 0 0 0 0 0 0 3.2371 -0.8422 0.0616 H 0 0 0 0 0 0 -1.0674 2.4610 -2.1781 H 0 0 0 0 0 0 -2.4761 3.2132 -1.4800 H 0 0 0 0 0 0 -0.3579 5.9599 -0.0357 H 0 0 0 0 0 0 -1.7643 4.9678 5.3680 H 0 0 0 0 0 0 -1.2903 6.3428 4.4228 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC04387040 > 8_S_15_3_10_9 > -139.638 > 0.00010274 > 1 > 8_S_15_3_10_9 > 8_S_15_3_10_9 > ZINC04387040-964 $$$$ ZINC04387046 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.5216 0.7988 5.1652 C 0 0 0 0 0 0 1.2603 0.8000 4.5452 C 0 0 0 0 0 0 1.1531 0.6494 3.1501 C 0 0 0 0 0 0 2.3129 0.4865 2.3481 C 0 0 0 0 0 0 3.5827 0.5037 2.9845 C 0 0 0 0 0 0 3.6795 0.6542 4.3816 C 0 0 0 0 0 0 5.0542 0.3648 2.0861 Cl 0 0 0 0 0 0 2.2193 0.3160 0.8219 C 0 0 2 0 0 0 3.0799 -0.2708 0.5027 H 0 0 0 0 0 0 2.3163 1.6798 0.0855 C 0 0 0 0 0 0 0.9556 2.3147 -0.2373 C 0 0 0 0 0 0 0.8425 3.5342 -0.3149 O 0 0 0 0 0 0 -0.0709 1.4908 -0.4958 N 0 0 0 0 0 0 -0.0202 0.1103 -0.2972 C 0 0 0 0 0 0 1.0209 -0.4955 0.3276 C 0 0 0 0 0 0 0.9869 -1.9562 0.4861 C 0 0 0 0 0 0 1.8747 -2.6279 1.0082 O 0 0 0 0 0 0 -0.1240 -2.5559 0.0042 N 0 0 0 0 0 0 -0.1578 -3.5543 0.1152 H 0 0 0 0 0 0 -1.1725 -1.8686 -0.6098 C 0 0 0 0 0 0 -1.1376 -0.5860 -0.7670 N 0 0 0 0 0 0 -2.2115 -2.6701 -1.0218 N 0 0 0 0 0 0 -0.0830 0.6733 2.5997 F 0 0 0 0 0 0 2.6009 0.9159 6.2361 H 0 0 0 0 0 0 0.3650 0.9207 5.1373 H 0 0 0 0 0 0 4.6524 0.6630 4.8517 H 0 0 0 0 0 0 2.9460 2.3841 0.6304 H 0 0 0 0 0 0 2.8043 1.5253 -0.8771 H 0 0 0 0 0 0 -0.9482 1.8946 -0.7835 H 0 0 0 0 0 0 -2.2752 -3.6690 -0.9048 H 0 0 0 0 0 0 -3.0253 -2.2776 -1.4735 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC04387046 > 8_R_4_15_10_9 > -11.8538 > 0.000114025 > 1 > 8_R_4_15_10_9 > 8_R_4_15_10_9 > ZINC04387046-965 $$$$ ZINC04387046 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.5210 0.8165 5.1643 C 0 0 0 0 0 0 1.2608 0.8370 4.5425 C 0 0 0 0 0 0 1.1533 0.6860 3.1475 C 0 0 0 0 0 0 2.3115 0.5017 2.3477 C 0 0 0 0 0 0 3.5807 0.5038 2.9854 C 0 0 0 0 0 0 3.6779 0.6551 4.3823 C 0 0 0 0 0 0 5.0516 0.3524 2.0879 Cl 0 0 0 0 0 0 2.2174 0.3161 0.8227 C 0 0 2 0 0 0 3.0707 -0.2854 0.5105 H 0 0 0 0 0 0 2.3373 1.6671 0.0747 C 0 0 0 0 0 0 0.9824 2.3300 -0.1879 C 0 0 0 0 0 0 0.8831 3.5503 -0.2519 O 0 0 0 0 0 0 -0.0740 1.5316 -0.4057 N 0 0 0 0 0 0 -0.0579 0.1337 -0.2500 C 0 0 0 0 0 0 1.0015 -0.4798 0.3370 C 0 0 0 0 0 0 0.9878 -1.9510 0.4670 C 0 0 0 0 0 0 1.9303 -2.5625 0.9644 O 0 0 0 0 0 0 -0.1425 -2.6368 -0.0015 N 0 0 0 0 0 0 -1.9301 -0.1285 -1.1031 H 0 0 0 0 0 0 -1.1218 -1.9822 -0.5261 C 0 0 0 0 0 0 -1.1498 -0.6068 -0.6849 N 0 0 0 0 0 0 -2.2265 -2.6584 -0.9745 N 0 0 0 0 0 0 -0.0812 0.7382 2.5932 F 0 0 0 0 0 0 2.6010 0.9314 6.2354 H 0 0 0 0 0 0 0.3672 0.9712 5.1343 H 0 0 0 0 0 0 4.6502 0.6497 4.8535 H 0 0 0 0 0 0 3.0075 2.3537 0.5933 H 0 0 0 0 0 0 2.7831 1.4924 -0.9049 H 0 0 0 0 0 0 -0.9388 2.0034 -0.6159 H 0 0 0 0 0 0 -2.2594 -3.6642 -0.8806 H 0 0 0 0 0 0 -3.0602 -2.2745 -1.3863 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC04387046 > 8_R_4_15_10_9 > -6.89405 > 5.44775e-05 > 1 > 8_R_4_15_10_9 > 8_R_4_15_10_9 > ZINC04387046-966 $$$$ ZINC04387046 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.4705 0.7200 5.1313 C 0 0 0 0 0 0 1.2704 1.0354 4.4723 C 0 0 0 0 0 0 1.1810 0.9325 3.0720 C 0 0 0 0 0 0 2.2948 0.5108 2.3000 C 0 0 0 0 0 0 3.5024 0.1921 2.9803 C 0 0 0 0 0 0 3.5826 0.2980 4.3827 C 0 0 0 0 0 0 4.9121 -0.3506 2.1390 Cl 0 0 0 0 0 0 2.1985 0.4134 0.7658 C 0 0 2 0 0 0 3.0885 -0.0836 0.3883 H 0 0 0 0 0 0 2.2066 1.7910 0.0625 C 0 0 0 0 0 0 0.8141 2.3593 -0.2227 C 0 0 0 0 0 0 0.6490 3.5742 -0.3016 O 0 0 0 0 0 0 -0.1877 1.4954 -0.4233 N 0 0 0 0 0 0 -0.0969 0.0915 -0.2970 C 0 0 0 0 0 0 1.0605 -0.4810 0.2777 C 0 0 0 0 0 0 1.0807 -1.8850 0.3830 C 0 0 0 0 0 0 2.1454 -2.5354 0.9334 O 0 0 0 0 0 0 0.0549 -2.6311 -0.0472 N 0 0 0 0 0 0 2.8132 -1.9596 1.2642 H 0 0 0 0 0 0 -0.9688 -1.9874 -0.5673 C 0 0 0 0 0 0 -1.1136 -0.6845 -0.7124 N 0 0 0 0 0 0 -1.9998 -2.7540 -1.0029 N 0 0 0 0 0 0 0.0037 1.2400 2.4817 F 0 0 0 0 0 0 2.5367 0.7997 6.2069 H 0 0 0 0 0 0 0.4088 1.3585 5.0387 H 0 0 0 0 0 0 4.5063 0.0518 4.8872 H 0 0 0 0 0 0 2.8190 2.5133 0.6044 H 0 0 0 0 0 0 2.6722 1.6827 -0.9180 H 0 0 0 0 0 0 -1.0870 1.8735 -0.6718 H 0 0 0 0 0 0 -2.0070 -3.7118 -0.6940 H 0 0 0 0 0 0 -2.8763 -2.2889 -1.1659 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC04387046 > 8_R_4_15_10_9 > -122.002 > 0.000157069 > 1 > 8_R_4_15_10_9 > 8_R_4_15_10_9 > ZINC04387046-967 $$$$ ZINC04387048 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.7549 -1.7199 -5.8134 C 0 0 0 0 0 0 1.4692 -1.9433 -5.2543 O 0 0 0 0 0 0 1.2111 -1.4388 -3.9985 C 0 0 0 0 0 0 -0.0788 -1.6550 -3.4763 C 0 0 0 0 0 0 -0.4329 -1.1737 -2.2016 C 0 0 0 0 0 0 0.5040 -0.4650 -1.4220 C 0 0 0 0 0 0 1.8003 -0.2479 -1.9377 C 0 0 0 0 0 0 2.1525 -0.7280 -3.2139 C 0 0 0 0 0 0 0.1060 0.0516 -0.0411 C 0 0 2 0 0 0 -0.8835 -0.3463 0.1896 H 0 0 0 0 0 0 -0.0167 1.5992 -0.0214 C 0 0 0 0 0 0 1.2838 2.3289 0.3524 C 0 0 0 0 0 0 1.4938 3.4699 -0.0466 O 0 0 0 0 0 0 2.1455 1.6988 1.1660 N 0 0 0 0 0 0 1.9870 0.3765 1.5834 C 0 0 0 0 0 0 1.0424 -0.4422 1.0575 C 0 0 0 0 0 0 0.9175 -1.8044 1.5955 C 0 0 0 0 0 0 0.0682 -2.6247 1.2525 O 0 0 0 0 0 0 1.8214 -2.1235 2.5482 N 0 0 0 0 0 0 1.7475 -3.0565 2.9153 H 0 0 0 0 0 0 2.7927 -1.2411 3.0241 C 0 0 0 0 0 0 2.8837 -0.0322 2.5744 N 0 0 0 0 0 0 3.6136 -1.7701 3.9924 N 0 0 0 0 0 0 2.7980 -2.1675 -6.8062 H 0 0 0 0 0 0 2.9623 -0.6546 -5.9229 H 0 0 0 0 0 0 3.5375 -2.1814 -5.2097 H 0 0 0 0 0 0 -0.8047 -2.1983 -4.0631 H 0 0 0 0 0 0 -1.4286 -1.3590 -1.8258 H 0 0 0 0 0 0 2.5368 0.2910 -1.3606 H 0 0 0 0 0 0 3.1532 -0.5363 -3.5682 H 0 0 0 0 0 0 -0.4041 1.9751 -0.9693 H 0 0 0 0 0 0 -0.7448 1.8854 0.7376 H 0 0 0 0 0 0 2.9606 2.2015 1.4807 H 0 0 0 0 0 0 3.5734 -2.7086 4.3580 H 0 0 0 0 0 0 4.3518 -1.2212 4.4098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC04387048 > 9_S_16_6_11_10 > -14.1909 > 0.000127447 > 1 > 9_S_16_6_11_10 > 9_S_16_6_11_10 > ZINC04387048-968 $$$$ ZINC04387048 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.5972 -1.6283 -5.9875 C 0 0 0 0 0 0 1.5594 -2.1656 -5.1817 O 0 0 0 0 0 0 1.2942 -1.5585 -3.9736 C 0 0 0 0 0 0 0.2525 -2.1033 -3.1993 C 0 0 0 0 0 0 -0.0891 -1.5449 -1.9534 C 0 0 0 0 0 0 0.6067 -0.4248 -1.4527 C 0 0 0 0 0 0 1.6602 0.1193 -2.2220 C 0 0 0 0 0 0 1.9992 -0.4380 -3.4705 C 0 0 0 0 0 0 0.2097 0.1497 -0.0894 C 0 0 2 0 0 0 -0.8132 -0.1771 0.1058 H 0 0 0 0 0 0 0.1682 1.6998 -0.0646 C 0 0 0 0 0 0 1.5001 2.3415 0.3416 C 0 0 0 0 0 0 1.7930 3.4697 -0.0375 O 0 0 0 0 0 0 2.3220 1.6448 1.1419 N 0 0 0 0 0 0 2.0724 0.3369 1.5930 C 0 0 0 0 0 0 1.0741 -0.4011 1.0452 C 0 0 0 0 0 0 0.7870 -1.7364 1.6104 C 0 0 0 0 0 0 -0.1618 -2.4151 1.2236 O 0 0 0 0 0 0 1.6262 -2.2047 2.6325 N 0 0 0 0 0 0 3.5895 0.3818 3.0099 H 0 0 0 0 0 0 2.5811 -1.4606 3.0751 C 0 0 0 0 0 0 2.8552 -0.1830 2.6166 N 0 0 0 0 0 0 3.3994 -1.9274 4.0705 N 0 0 0 0 0 0 2.6772 -2.2103 -6.9055 H 0 0 0 0 0 0 2.3888 -0.5953 -6.2692 H 0 0 0 0 0 0 3.5616 -1.6785 -5.4804 H 0 0 0 0 0 0 -0.2891 -2.9636 -3.5641 H 0 0 0 0 0 0 -0.8844 -1.9951 -1.3747 H 0 0 0 0 0 0 2.2242 0.9703 -1.8753 H 0 0 0 0 0 0 2.8069 0.0144 -4.0242 H 0 0 0 0 0 0 -0.1793 2.1016 -1.0173 H 0 0 0 0 0 0 -0.5586 2.0217 0.6816 H 0 0 0 0 0 0 3.1702 2.1173 1.4109 H 0 0 0 0 0 0 3.2435 -2.8556 4.4395 H 0 0 0 0 0 0 4.1866 -1.4644 4.4926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC04387048 > 9_S_16_6_11_10 > -5.98519 > 0.000101239 > 1 > 9_S_16_6_11_10 > 9_S_16_6_11_10 > ZINC04387048-969 $$$$ ZINC04387048 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.7150 -1.8460 -5.7441 C 0 0 0 0 0 0 1.3920 -1.9122 -5.2324 O 0 0 0 0 0 0 1.1578 -1.4125 -3.9705 C 0 0 0 0 0 0 -0.1666 -1.4762 -3.4957 C 0 0 0 0 0 0 -0.5004 -0.9909 -2.2171 C 0 0 0 0 0 0 0.4931 -0.4323 -1.3874 C 0 0 0 0 0 0 1.8221 -0.3619 -1.8572 C 0 0 0 0 0 0 2.1540 -0.8475 -3.1368 C 0 0 0 0 0 0 0.1209 0.0745 0.0004 C 0 0 2 0 0 0 -0.8530 -0.3507 0.2490 H 0 0 0 0 0 0 -0.0554 1.6080 0.0548 C 0 0 0 0 0 0 1.2319 2.3662 0.3882 C 0 0 0 0 0 0 1.4045 3.5093 -0.0265 O 0 0 0 0 0 0 2.1298 1.7600 1.1739 N 0 0 0 0 0 0 2.0444 0.4276 1.6335 C 0 0 0 0 0 0 1.0842 -0.4356 1.0652 C 0 0 0 0 0 0 1.0908 -1.7680 1.5140 C 0 0 0 0 0 0 0.2400 -2.6842 0.9744 O 0 0 0 0 0 0 1.9448 -2.1811 2.4601 N 0 0 0 0 0 0 0.1278 -2.5397 0.0479 H 0 0 0 0 0 0 2.7911 -1.2853 2.9238 C 0 0 0 0 0 0 2.8999 -0.0180 2.5700 N 0 0 0 0 0 0 3.6599 -1.7162 3.8723 N 0 0 0 0 0 0 2.7343 -2.2717 -6.7472 H 0 0 0 0 0 0 3.0631 -0.8148 -5.8171 H 0 0 0 0 0 0 3.4094 -2.4202 -5.1292 H 0 0 0 0 0 0 -0.9345 -1.9010 -4.1260 H 0 0 0 0 0 0 -1.5272 -1.0475 -1.8848 H 0 0 0 0 0 0 2.6001 0.0647 -1.2415 H 0 0 0 0 0 0 3.1823 -0.7741 -3.4558 H 0 0 0 0 0 0 -0.5057 1.9897 -0.8629 H 0 0 0 0 0 0 -0.7515 1.8550 0.8571 H 0 0 0 0 0 0 2.9332 2.2940 1.4633 H 0 0 0 0 0 0 3.4483 -2.5993 4.3065 H 0 0 0 0 0 0 4.1396 -1.0133 4.4079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 2 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC04387048 > 9_S_16_6_11_10 > -137.943 > 8.09446e-05 > 1 > 9_S_16_6_11_10 > 9_S_16_6_11_10 > ZINC04387048-970 $$$$ ZINC04387064 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.2217 -1.4394 -6.0702 C 0 0 0 0 0 0 1.6448 -2.1655 -5.5456 S 0 0 0 0 0 0 1.2372 -1.5121 -3.9535 C 0 0 0 0 0 0 -0.0577 -1.7246 -3.4448 C 0 0 0 0 0 0 -0.4164 -1.2169 -2.1813 C 0 0 0 0 0 0 0.5192 -0.4934 -1.4115 C 0 0 0 0 0 0 1.8202 -0.2877 -1.9231 C 0 0 0 0 0 0 2.1784 -0.7931 -3.1879 C 0 0 0 0 0 0 0.1152 0.0494 -0.0423 C 0 0 2 0 0 0 -0.8815 -0.3318 0.1853 H 0 0 0 0 0 0 0.0124 1.5986 -0.0457 C 0 0 0 0 0 0 1.3181 2.3169 0.3320 C 0 0 0 0 0 0 1.5479 3.4484 -0.0828 O 0 0 0 0 0 0 2.1622 1.6880 1.1647 N 0 0 0 0 0 0 1.9833 0.3734 1.5975 C 0 0 0 0 0 0 1.0348 -0.4410 1.0719 C 0 0 0 0 0 0 0.8888 -1.7951 1.6249 C 0 0 0 0 0 0 0.0349 -2.6101 1.2809 O 0 0 0 0 0 0 1.7783 -2.1124 2.5916 N 0 0 0 0 0 0 1.6901 -3.0399 2.9693 H 0 0 0 0 0 0 2.7547 -1.2352 3.0670 C 0 0 0 0 0 0 2.8646 -0.0333 2.6030 N 0 0 0 0 0 0 3.5589 -1.7613 4.0508 N 0 0 0 0 0 0 4.0311 -1.7602 -5.4144 H 0 0 0 0 0 0 3.4589 -1.7596 -7.0847 H 0 0 0 0 0 0 3.1646 -0.3508 -6.0585 H 0 0 0 0 0 0 -0.7789 -2.2795 -4.0267 H 0 0 0 0 0 0 -1.4139 -1.3938 -1.8057 H 0 0 0 0 0 0 2.5549 0.2593 -1.3513 H 0 0 0 0 0 0 3.1786 -0.6226 -3.5523 H 0 0 0 0 0 0 -0.3603 1.9662 -1.0026 H 0 0 0 0 0 0 -0.7198 1.9048 0.7016 H 0 0 0 0 0 0 2.9798 2.1851 1.4820 H 0 0 0 0 0 0 3.5038 -2.6945 4.4279 H 0 0 0 0 0 0 4.2990 -1.2158 4.4694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC04387064 > 9_S_16_6_11_10 > -17.0106 > 0.000175863 > 1 > 9_S_16_6_11_10 > 9_S_16_6_11_10 > ZINC04387064-971 $$$$ ZINC04387064 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.9841 -1.3209 -6.3222 C 0 0 0 0 0 0 1.8121 -2.4000 -5.4558 S 0 0 0 0 0 0 1.3882 -1.6386 -3.9165 C 0 0 0 0 0 0 0.3234 -2.1705 -3.1668 C 0 0 0 0 0 0 -0.0408 -1.5858 -1.9390 C 0 0 0 0 0 0 0.6553 -0.4624 -1.4423 C 0 0 0 0 0 0 1.7330 0.0599 -2.1952 C 0 0 0 0 0 0 2.0954 -0.5219 -3.4259 C 0 0 0 0 0 0 0.2329 0.1389 -0.0983 C 0 0 2 0 0 0 -0.7977 -0.1742 0.0784 H 0 0 0 0 0 0 0.2067 1.6895 -0.0997 C 0 0 0 0 0 0 1.5350 2.3246 0.3284 C 0 0 0 0 0 0 1.8499 3.4420 -0.0645 O 0 0 0 0 0 0 2.3285 1.6342 1.1621 N 0 0 0 0 0 0 2.0552 0.3360 1.6272 C 0 0 0 0 0 0 1.0643 -0.4016 1.0656 C 0 0 0 0 0 0 0.7518 -1.7260 1.6428 C 0 0 0 0 0 0 -0.1914 -2.4031 1.2399 O 0 0 0 0 0 0 1.5602 -2.1855 2.6930 N 0 0 0 0 0 0 3.5360 0.3896 3.0822 H 0 0 0 0 0 0 2.5099 -1.4428 3.1490 C 0 0 0 0 0 0 2.8072 -0.1748 2.6782 N 0 0 0 0 0 0 3.2982 -1.9011 4.1723 N 0 0 0 0 0 0 3.9196 -1.2446 -5.7683 H 0 0 0 0 0 0 3.2050 -1.7291 -7.3084 H 0 0 0 0 0 0 2.5634 -0.3234 -6.4503 H 0 0 0 0 0 0 -0.2154 -3.0327 -3.5317 H 0 0 0 0 0 0 -0.8532 -2.0181 -1.3704 H 0 0 0 0 0 0 2.2977 0.9106 -1.8487 H 0 0 0 0 0 0 2.9204 -0.1012 -3.9776 H 0 0 0 0 0 0 -0.1138 2.0792 -1.0667 H 0 0 0 0 0 0 -0.5344 2.0308 0.6235 H 0 0 0 0 0 0 3.1743 2.1032 1.4451 H 0 0 0 0 0 0 3.1247 -2.8222 4.5512 H 0 0 0 0 0 0 4.0784 -1.4386 4.6075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC04387064 > 9_S_16_6_11_10 > -8.78742 > 6.87052e-05 > 1 > 9_S_16_6_11_10 > 9_S_16_6_11_10 > ZINC04387064-972 $$$$ ZINC04387064 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.2558 -1.6629 -5.9406 C 0 0 0 0 0 0 1.5176 -2.0255 -5.5696 S 0 0 0 0 0 0 1.1482 -1.4073 -3.9547 C 0 0 0 0 0 0 -0.1807 -1.4703 -3.4951 C 0 0 0 0 0 0 -0.5131 -0.9897 -2.2139 C 0 0 0 0 0 0 0.4838 -0.4429 -1.3784 C 0 0 0 0 0 0 1.8163 -0.3795 -1.8430 C 0 0 0 0 0 0 2.1485 -0.8599 -3.1246 C 0 0 0 0 0 0 0.1099 0.0621 0.0101 C 0 0 2 0 0 0 -0.8624 -0.3665 0.2591 H 0 0 0 0 0 0 -0.0715 1.5950 0.0630 C 0 0 0 0 0 0 1.2166 2.3569 0.3851 C 0 0 0 0 0 0 1.3861 3.4972 -0.0383 O 0 0 0 0 0 0 2.1191 1.7559 1.1694 N 0 0 0 0 0 0 2.0368 0.4258 1.6366 C 0 0 0 0 0 0 1.0757 -0.4417 1.0758 C 0 0 0 0 0 0 1.0826 -1.7706 1.5354 C 0 0 0 0 0 0 0.2283 -2.6903 1.0075 O 0 0 0 0 0 0 1.9399 -2.1770 2.4812 N 0 0 0 0 0 0 0.1089 -2.5546 0.0809 H 0 0 0 0 0 0 2.7881 -1.2783 2.9358 C 0 0 0 0 0 0 2.8956 -0.0135 2.5729 N 0 0 0 0 0 0 3.6607 -1.7030 3.8836 N 0 0 0 0 0 0 3.9146 -2.1781 -5.2415 H 0 0 0 0 0 0 3.4985 -1.9999 -6.9483 H 0 0 0 0 0 0 3.4450 -0.5907 -5.8840 H 0 0 0 0 0 0 -0.9479 -1.8864 -4.1322 H 0 0 0 0 0 0 -1.5410 -1.0400 -1.8840 H 0 0 0 0 0 0 2.5957 0.0375 -1.2225 H 0 0 0 0 0 0 3.1741 -0.8008 -3.4527 H 0 0 0 0 0 0 -0.5295 1.9737 -0.8521 H 0 0 0 0 0 0 -0.7625 1.8414 0.8700 H 0 0 0 0 0 0 2.9231 2.2923 1.4526 H 0 0 0 0 0 0 3.4510 -2.5834 4.3244 H 0 0 0 0 0 0 4.1428 -0.9968 4.4127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 2 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC04387064 > 9_S_16_6_11_10 > -140.315 > 8.79094e-05 > 1 > 9_S_16_6_11_10 > 9_S_16_6_11_10 > ZINC04387064-973 $$$$ ZINC04393401 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.3939 -4.7157 0.1630 C 0 0 0 0 0 0 -3.5927 -5.4550 0.2202 C 0 0 0 0 0 0 -3.5514 -6.8594 0.1876 C 0 0 0 0 0 0 -2.3171 -7.5264 0.1216 C 0 0 0 0 0 0 -1.1191 -6.7932 0.0519 C 0 0 0 0 0 0 -1.1430 -5.3786 0.0715 C 0 0 0 0 0 0 0.1494 -4.6353 0.0032 C 0 0 0 0 0 0 1.2401 -5.2040 -0.0571 O 0 0 0 0 0 0 0.0756 -3.1039 0.0099 C 0 0 0 0 0 0 1.7049 -2.2896 -0.0911 S 0 0 0 0 0 0 1.1676 -0.6153 -0.0496 C 0 0 0 0 0 0 -0.1142 -0.2290 0.0139 N 0 0 0 0 0 0 -0.2469 1.1522 0.0345 N 0 0 0 0 0 0 0.9372 1.7629 -0.0161 C 0 0 0 0 0 0 2.3326 0.7020 -0.0948 S 0 0 0 0 0 0 1.0745 3.1363 -0.0082 N 0 0 0 0 0 0 -2.3009 -8.8885 0.1556 O 0 0 0 0 0 0 -4.6992 -7.5927 0.1882 O 0 0 0 0 0 0 -2.4638 -3.6381 0.1849 H 0 0 0 0 0 0 -4.5439 -4.9455 0.2753 H 0 0 0 0 0 0 -0.1778 -7.3229 -0.0039 H 0 0 0 0 0 0 -0.4218 -2.7813 0.9244 H 0 0 0 0 0 0 -0.5329 -2.7789 -0.8339 H 0 0 0 0 0 0 0.2489 3.7076 -0.1090 H 0 0 0 0 0 0 1.9593 3.5673 -0.2273 H 0 0 0 0 0 0 -2.9540 -9.2138 0.7577 H 0 0 0 0 0 0 -4.5815 -8.3800 -0.3237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC04393401 > -17.2431 > 8.17576e-05 > 1 > ZINC04393401-974 $$$$ ZINC04394729 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -1.4910 2.5759 -0.5656 C 0 0 0 0 0 0 -2.3903 1.8440 0.4406 C 0 0 0 0 0 0 -2.4975 0.4877 0.5599 C 0 0 0 0 0 0 -3.3288 -0.0485 1.5993 C 0 0 0 0 0 0 -4.0484 -0.3512 2.4575 N 0 0 0 0 0 0 -1.8307 -0.5103 -0.2994 C 0 0 0 0 0 0 -1.4178 -2.0326 0.2169 S 0 0 0 0 0 0 -1.5990 -0.1495 -1.5762 N 0 0 0 0 0 0 -3.1131 2.6830 1.2960 N 0 0 0 0 0 0 -3.2593 4.0673 1.0759 N 0 0 0 0 0 0 -4.4911 4.5672 0.8580 C 0 0 0 0 0 0 -5.4937 3.8169 0.2041 C 0 0 0 0 0 0 -6.7700 4.3721 -0.0149 C 0 0 0 0 0 0 -7.0676 5.6874 0.4104 C 0 0 0 0 0 0 -6.0568 6.4347 1.0584 C 0 0 0 0 0 0 -4.7798 5.8807 1.2778 C 0 0 0 0 0 0 -8.4059 6.2704 0.1790 N 0 3 0 0 0 0 -8.6138 7.4142 0.5712 O 0 0 0 0 0 0 -9.2447 5.5841 -0.3958 O 0 5 0 0 0 0 -1.9789 2.6470 -1.5377 H 0 0 0 0 0 0 -1.2279 3.5874 -0.2583 H 0 0 0 0 0 0 -0.5347 2.0648 -0.6814 H 0 0 0 0 0 0 -1.1569 -0.8193 -2.1884 H 0 0 0 0 0 0 -1.8447 0.7792 -1.8844 H 0 0 0 0 0 0 -3.6949 2.2767 2.0272 H 0 0 0 0 0 0 -2.5864 4.6780 1.5241 H 0 0 0 0 0 0 -5.2918 2.8140 -0.1425 H 0 0 0 0 0 0 -7.5241 3.7826 -0.5162 H 0 0 0 0 0 0 -6.2604 7.4428 1.3900 H 0 0 0 0 0 0 -4.0278 6.4766 1.7743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 3 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04394729 > 46.7042 > 0.000106457 > 1 > ZINC04394729-975 $$$$ ZINC04401038 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9248 -3.7477 -0.6628 C 0 0 0 0 0 0 -2.2503 -2.3784 -0.1054 C 0 0 0 0 0 0 -1.1231 -1.8230 0.2244 N 0 0 0 0 0 0 -0.9466 -0.5711 0.6986 N 0 0 0 0 0 0 0.2436 0.0281 0.8419 C 0 0 0 0 0 0 1.3153 -0.4911 0.5278 O 0 0 0 0 0 0 0.2027 1.3838 1.4884 C 0 0 0 0 0 0 -0.9013 2.2502 1.3297 C 0 0 0 0 0 0 -0.8629 3.5085 1.9515 C 0 0 0 0 0 0 0.1789 3.9371 2.6870 N 0 0 0 0 0 0 1.2384 3.1181 2.8243 C 0 0 0 0 0 0 1.2980 1.8416 2.2464 C 0 0 0 0 0 0 -3.6813 -1.9141 -0.0386 C 0 0 0 0 0 0 -4.6862 -2.4906 -0.7766 C 0 0 0 0 0 0 -5.9852 -2.0225 -0.7920 N 0 0 0 0 0 0 -6.7565 -2.4462 -1.2870 H 0 0 0 0 0 0 -6.3431 -0.9007 -0.0631 C 0 0 0 0 0 0 -7.4903 -0.4762 -0.0766 O 0 0 0 0 0 0 -5.3478 -0.2964 0.6822 N 0 0 0 0 0 0 -5.6171 0.5025 1.2359 H 0 0 0 0 0 0 -4.0201 -0.7134 0.7775 C 0 0 0 0 0 0 -3.3293 -0.0738 1.5675 O 0 0 0 0 0 0 -4.5664 -3.5220 -1.6299 O 0 0 0 0 0 0 -0.9254 -4.0935 -0.3879 H 0 0 0 0 0 0 -2.6170 -4.5000 -0.2851 H 0 0 0 0 0 0 -1.9709 -3.7448 -1.7518 H 0 0 0 0 0 0 -1.7794 -0.1031 1.0515 H 0 0 0 0 0 0 -1.7627 1.9758 0.7400 H 0 0 0 0 0 0 -1.6921 4.1932 1.8509 H 0 0 0 0 0 0 2.0633 3.4928 3.4123 H 0 0 0 0 0 0 2.1724 1.2191 2.3768 H 0 0 0 0 0 0 -5.3398 -3.5806 -2.1657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 32 1 0 0 0 M END > ZINC04401038 > -17.528 > 9.80547e-05 > 1 > ZINC04401038-976 $$$$ ZINC04416130 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.7911 7.4199 0.4834 C 0 0 0 0 0 0 -3.6653 6.0109 0.1087 N 0 0 0 0 0 0 -4.9424 5.3775 -0.2198 C 0 0 0 0 0 0 -2.4766 5.3634 0.0586 C 0 0 0 0 0 0 -1.2606 6.0816 0.0513 C 0 0 0 0 0 0 -0.0315 5.4024 0.0005 C 0 0 0 0 0 0 0.0113 3.9971 -0.0433 C 0 0 0 0 0 0 -1.1962 3.2586 -0.0368 C 0 0 0 0 0 0 -2.4234 3.9511 0.0134 C 0 0 0 0 0 0 -1.1927 1.8692 -0.0741 O 0 3 0 0 0 0 0.0565 1.2518 -0.1287 C 0 0 0 0 0 0 1.2705 1.9990 -0.1532 C 0 0 0 0 0 0 1.1901 3.3499 -0.0893 N 0 0 0 0 0 0 2.5177 1.3057 -0.2305 C 0 0 0 0 0 0 2.5337 -0.1059 -0.2666 C 0 0 0 0 0 0 1.3376 -0.8323 -0.2148 C 0 0 0 0 0 0 0.1094 -0.1587 -0.1664 C 0 0 0 0 0 0 -1.0406 -0.8946 -0.1829 O 0 0 0 0 0 0 1.3678 -2.1937 -0.2186 O 0 0 0 0 0 0 3.8297 2.0354 -0.3472 C 0 0 0 0 0 0 3.9405 3.0605 -1.0044 O 0 0 0 0 0 0 4.8695 1.5272 0.3096 N 0 0 0 0 0 0 -3.5215 8.0659 -0.3535 H 0 0 0 0 0 0 -4.8088 7.6738 0.7845 H 0 0 0 0 0 0 -3.1451 7.6628 1.3283 H 0 0 0 0 0 0 -5.2998 4.7747 0.6163 H 0 0 0 0 0 0 -5.7145 6.1134 -0.4514 H 0 0 0 0 0 0 -4.8509 4.7351 -1.0966 H 0 0 0 0 0 0 -1.2492 7.1620 0.0726 H 0 0 0 0 0 0 0.8888 5.9693 -0.0093 H 0 0 0 0 0 0 -3.3332 3.3698 0.0286 H 0 0 0 0 0 0 3.4677 -0.6450 -0.3505 H 0 0 0 0 0 0 -0.9212 -1.7465 -0.5858 H 0 0 0 0 0 0 0.7827 -2.6136 0.3984 H 0 0 0 0 0 0 4.8048 0.6878 0.8625 H 0 0 0 0 0 0 5.7507 2.0148 0.2237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 1 10 1 M END > ZINC04416130 > 2.32494 > 7.88793e-05 > 1 > ZINC04416130-977 $$$$ ZINC04430302 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.7165 3.5183 0.2016 C 0 0 0 0 0 0 -3.6826 3.4737 1.3297 C 0 0 0 0 0 0 -2.4368 4.1106 0.9312 N 0 0 0 0 0 0 -1.2972 3.5203 0.3926 C 0 0 0 0 0 0 -0.1445 4.1847 0.1037 C 0 0 0 0 0 0 1.0012 3.4476 -0.4493 C 0 0 0 0 0 0 2.0948 3.9383 -0.7308 O 0 0 0 0 0 0 0.7821 2.1295 -0.6445 N 0 0 0 0 0 0 1.5563 1.6150 -1.0246 H 0 0 0 0 0 0 -0.4233 1.4947 -0.3455 C 0 0 0 0 0 0 -1.4235 2.1454 0.1515 N 0 0 0 0 0 0 -0.4386 0.1477 -0.6230 N 0 0 0 0 0 0 -0.0628 5.5559 0.3717 N 0 0 0 0 0 0 -0.5786 6.3128 -0.4739 N 0 0 0 0 0 0 -0.5203 7.7056 -0.2313 C 0 0 0 0 0 0 0.2020 8.2794 0.8453 C 0 0 0 0 0 0 0.2146 9.6768 1.0250 C 0 0 0 0 0 0 -0.4891 10.5100 0.1354 C 0 0 0 0 0 0 -1.2055 9.9463 -0.9369 C 0 0 0 0 0 0 -1.2194 8.5493 -1.1190 C 0 0 0 0 0 0 -0.4733 12.2199 0.3585 Cl 0 0 0 0 0 0 -4.3518 2.9886 -0.6792 H 0 0 0 0 0 0 -5.6492 3.0465 0.5106 H 0 0 0 0 0 0 -4.9408 4.5439 -0.0918 H 0 0 0 0 0 0 -3.5005 2.4429 1.6366 H 0 0 0 0 0 0 -4.0711 3.9908 2.2075 H 0 0 0 0 0 0 -2.3737 5.1043 1.1127 H 0 0 0 0 0 0 0.3193 -0.3899 -1.0120 H 0 0 0 0 0 0 -1.2639 -0.4064 -0.4453 H 0 0 0 0 0 0 0.7548 7.6609 1.5375 H 0 0 0 0 0 0 0.7668 10.1112 1.8452 H 0 0 0 0 0 0 -1.7432 10.5870 -1.6201 H 0 0 0 0 0 0 -1.7700 8.1237 -1.9455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04430302 > -4.53804 > 0.000108434 > 1 > ZINC04430302-978 $$$$ ZINC04430302 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.4457 3.6359 0.3501 C 0 0 0 0 0 0 3.2192 3.9535 1.2097 C 0 0 0 0 0 0 2.0853 4.3470 0.3913 N 0 0 0 0 0 0 1.0777 3.5318 -0.1228 C 0 0 0 0 0 0 -0.0367 4.0786 -0.6833 C 0 0 0 0 0 0 -1.0955 3.2092 -1.2437 C 0 0 0 0 0 0 -2.1075 3.6690 -1.7717 O 0 0 0 0 0 0 -0.9066 1.8216 -1.1534 N 0 0 0 0 0 0 0.1682 1.3620 -0.6092 C 0 0 0 0 0 0 1.1832 2.1484 -0.0858 N 0 0 0 0 0 0 2.0298 1.7663 0.2979 H 0 0 0 0 0 0 0.3581 0.0073 -0.5227 N 0 0 0 0 0 0 -0.1410 5.4753 -0.7407 N 0 0 0 0 0 0 -0.7624 6.0168 0.1942 N 0 0 0 0 0 0 -0.8873 7.4261 0.1685 C 0 0 0 0 0 0 -0.4995 8.2218 -0.9389 C 0 0 0 0 0 0 -0.6518 9.6218 -0.8932 C 0 0 0 0 0 0 -1.1919 10.2368 0.2518 C 0 0 0 0 0 0 -1.5839 9.4514 1.3519 C 0 0 0 0 0 0 -1.4331 8.0513 1.3085 C 0 0 0 0 0 0 -1.3737 11.9508 0.3067 Cl 0 0 0 0 0 0 4.2483 2.8172 -0.3422 H 0 0 0 0 0 0 4.7489 4.5025 -0.2386 H 0 0 0 0 0 0 5.2931 3.3484 0.9731 H 0 0 0 0 0 0 3.4519 4.7702 1.8948 H 0 0 0 0 0 0 2.9524 3.0978 1.8311 H 0 0 0 0 0 0 1.9138 5.3462 0.3260 H 0 0 0 0 0 0 1.1413 -0.4765 -0.1179 H 0 0 0 0 0 0 -0.3493 -0.6146 -0.8880 H 0 0 0 0 0 0 -0.0929 7.7721 -1.8331 H 0 0 0 0 0 0 -0.3582 10.2254 -1.7393 H 0 0 0 0 0 0 -2.0031 9.9242 2.2277 H 0 0 0 0 0 0 -1.7410 7.4546 2.1550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 2 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04430302 > 11.7566 > 0.000173288 > 1 > ZINC04430302-979 $$$$ ZINC04430302 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.6513 4.4368 0.6280 C 0 0 0 0 0 0 3.5615 3.3741 0.4557 C 0 0 0 0 0 0 2.2682 3.9713 0.1639 N 0 0 0 0 0 0 1.1105 3.3121 -0.0445 C 0 0 0 0 0 0 -0.0795 4.0154 -0.3200 C 0 0 0 0 0 0 -1.2245 3.2147 -0.5280 C 0 0 0 0 0 0 -2.4251 3.7830 -0.8380 O 0 0 0 0 0 0 -1.1760 1.8763 -0.4464 N 0 0 0 0 0 0 0.0002 1.3457 -0.1777 C 0 0 0 0 0 0 1.1421 1.9713 0.0323 N 0 0 0 0 0 0 -2.3450 4.7225 -0.8642 H 0 0 0 0 0 0 0.0386 -0.0095 -0.1034 N 0 0 0 0 0 0 -0.0894 5.4275 -0.4131 N 0 0 0 0 0 0 -0.9017 6.0099 0.3313 N 0 0 0 0 0 0 -0.9620 7.4225 0.2639 C 0 0 0 0 0 0 -0.2212 8.1916 -0.6692 C 0 0 0 0 0 0 -0.3355 9.5960 -0.6785 C 0 0 0 0 0 0 -1.1862 10.2424 0.2376 C 0 0 0 0 0 0 -1.9251 9.4841 1.1647 C 0 0 0 0 0 0 -1.8132 8.0798 1.1765 C 0 0 0 0 0 0 -1.3234 11.9610 0.2234 Cl 0 0 0 0 0 0 4.7754 5.0315 -0.2775 H 0 0 0 0 0 0 4.4226 5.1130 1.4524 H 0 0 0 0 0 0 5.6115 3.9678 0.8459 H 0 0 0 0 0 0 3.4771 2.7708 1.3611 H 0 0 0 0 0 0 3.8264 2.6903 -0.3525 H 0 0 0 0 0 0 2.2161 4.9768 0.1209 H 0 0 0 0 0 0 0.8505 -0.4190 0.3264 H 0 0 0 0 0 0 -0.8458 -0.4841 -0.0325 H 0 0 0 0 0 0 0.4376 7.7227 -1.3856 H 0 0 0 0 0 0 0.2294 10.1807 -1.3897 H 0 0 0 0 0 0 -2.5775 9.9819 1.8671 H 0 0 0 0 0 0 -2.3840 7.5072 1.8937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 12 1 0 0 0 9 10 2 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04430302 > -121.902 > 8.37208e-05 > 1 > ZINC04430302-980 $$$$ ZINC04430338 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -2.1960 6.2954 0.6797 C 0 0 0 0 0 0 -2.7130 7.6059 0.7026 C 0 0 0 0 0 0 -3.9464 7.8893 0.0885 C 0 0 0 0 0 0 -4.6648 6.8611 -0.5482 C 0 0 0 0 0 0 -4.1496 5.5500 -0.5723 C 0 0 0 0 0 0 -2.9071 5.2533 0.0389 C 0 0 0 0 0 0 -2.3943 3.9275 0.0138 N 0 0 0 0 0 0 -1.0740 3.4944 0.0426 C 0 0 0 0 0 0 -1.2319 2.0948 -0.0159 C 0 0 0 0 0 0 -0.0337 1.3472 -0.0047 C 0 0 0 0 0 0 1.1420 2.0069 0.0594 N 0 0 0 0 0 0 1.1302 3.3381 0.1092 C 0 0 0 0 0 0 0.1073 4.1826 0.1011 N 0 0 0 0 0 0 2.3486 3.9270 0.1784 N 0 0 0 0 0 0 0.0114 0.0086 -0.0563 N 0 0 0 0 0 0 -2.5719 1.7573 -0.0774 N 0 0 0 0 0 0 -3.2546 2.8637 -0.0627 N 0 0 0 0 0 0 -4.6420 9.6588 0.1204 Br 0 0 0 0 0 0 -1.2504 6.1034 1.1653 H 0 0 0 0 0 0 -2.1640 8.3963 1.1931 H 0 0 0 0 0 0 -5.6124 7.0803 -1.0181 H 0 0 0 0 0 0 -4.7161 4.7750 -1.0687 H 0 0 0 0 0 0 3.1530 3.3526 -0.0156 H 0 0 0 0 0 0 2.4015 4.9163 -0.0002 H 0 0 0 0 0 0 0.8891 -0.4836 0.0032 H 0 0 0 0 0 0 -0.8403 -0.5350 -0.0647 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 M END > ZINC04430338 > -54.2334 > 0.000136616 > 1 > ZINC04430338-981 $$$$ ZINC04430406 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -6.0782 8.6827 0.0417 C 0 0 0 0 0 0 -6.7131 9.9405 0.0536 C 0 0 0 0 0 0 -5.9463 11.1191 0.1132 C 0 0 0 0 0 0 -4.5420 11.0409 0.1609 C 0 0 0 0 0 0 -3.9042 9.7847 0.1491 C 0 0 0 0 0 0 -4.6633 8.5973 0.0896 C 0 0 0 0 0 0 -3.9559 7.3710 0.0811 N 0 0 0 0 0 0 -4.6227 6.3193 0.0286 N 0 0 0 0 0 0 -3.9420 5.0769 0.0187 C 0 0 0 0 0 0 -4.6058 3.9579 -0.0355 N 0 0 0 0 0 0 -1.8639 5.6346 0.1079 H 0 0 0 0 0 0 -3.6135 2.9794 -0.0271 C 0 0 0 0 0 0 -2.3682 3.5719 0.0334 C 0 0 0 0 0 0 -2.5784 4.9273 0.0631 N 0 0 0 0 0 0 -1.1540 2.9433 0.0593 N 0 0 0 0 0 0 -2.4920 -0.0671 -0.0707 H 0 0 0 0 0 0 -1.2404 1.6291 0.0202 C 0 0 0 0 0 0 -2.4425 0.9369 -0.0415 N 0 0 0 0 0 0 -3.6984 1.5454 -0.0694 C 0 0 0 0 0 0 -4.6918 0.8239 -0.1245 O 0 0 0 0 0 0 -0.1026 0.9331 0.0416 N 0 0 0 0 0 0 -6.7257 12.6571 0.1276 Cl 0 0 0 0 0 0 -6.6924 7.7948 -0.0045 H 0 0 0 0 0 0 -7.7909 10.0024 0.0170 H 0 0 0 0 0 0 -3.9554 11.9466 0.2066 H 0 0 0 0 0 0 -2.8255 9.7365 0.1861 H 0 0 0 0 0 0 0.7597 1.4574 0.0866 H 0 0 0 0 0 0 -0.0731 -0.0736 0.0150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 28 1 0 0 0 21 27 1 0 0 0 M END > ZINC04430406 > -33.1706 > 0.000115363 > 1 > ZINC04430406-982 $$$$ ZINC04430760 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.4286 -1.0939 2.0315 C 0 0 0 0 0 0 -1.3451 -2.4540 2.3865 C 0 0 0 0 0 0 -0.4704 -3.3100 1.6930 C 0 0 0 0 0 0 0.3228 -2.8051 0.6461 C 0 0 0 0 0 0 0.2401 -1.4447 0.2902 C 0 0 0 0 0 0 -0.6423 -0.5821 0.9752 C 0 0 0 0 0 0 -0.6853 0.7178 0.6253 N 0 0 0 0 0 0 -1.6596 1.6410 0.4500 C 0 0 0 0 0 0 -1.3583 2.9206 -0.0665 C 0 0 0 0 0 0 -2.4667 3.7953 -0.2059 C 0 0 0 0 0 0 -3.7109 3.4235 0.1246 N 0 0 0 0 0 0 -3.8537 2.1952 0.5868 C 0 0 0 0 0 0 -2.9161 1.2884 0.7770 N 0 0 0 0 0 0 -5.1189 1.8231 0.9134 N 0 0 0 0 0 0 -2.3903 5.0493 -0.6660 N 0 0 0 0 0 0 0.0214 3.2282 -0.4005 N 0 0 0 0 0 0 0.2451 4.3299 -0.8559 O 0 0 0 0 0 0 -0.3558 -5.1469 2.1722 Br 0 0 0 0 0 0 -2.1025 -0.4481 2.5755 H 0 0 0 0 0 0 -1.9520 -2.8411 3.1912 H 0 0 0 0 0 0 0.9939 -3.4647 0.1166 H 0 0 0 0 0 0 0.8550 -1.0780 -0.5185 H 0 0 0 0 0 0 0.1829 1.0388 0.2293 H 0 0 0 0 0 0 -5.8069 2.5530 0.9913 H 0 0 0 0 0 0 -5.2252 0.9856 1.4604 H 0 0 0 0 0 0 -1.5136 5.4217 -1.0014 H 0 0 0 0 0 0 -3.2282 5.5913 -0.8030 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 M END > ZINC04430760 > -117.56 > 0.00010905 > 1 > ZINC04430760-983 $$$$ ZINC04443122 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.0534 4.2182 -0.6631 C 0 0 0 0 0 0 -3.2812 2.9501 -0.5592 C 0 0 0 0 0 0 -1.9739 2.9105 -0.2961 N 0 0 0 0 0 0 -1.4770 1.6069 -0.2568 C 0 0 0 0 0 0 -2.4258 0.6464 -0.4942 C 0 0 0 0 0 0 -3.9939 1.3544 -0.7769 S 0 0 0 0 0 0 -0.0607 1.2868 0.0024 C 0 0 0 0 0 0 1.0053 2.1188 0.0957 C 0 0 0 0 0 0 0.9451 3.5826 -0.0644 C 0 0 0 0 0 0 1.4281 4.1662 -1.2587 C 0 0 0 0 0 0 1.4352 5.5674 -1.4267 C 0 0 0 0 0 0 0.9663 6.3918 -0.3886 C 0 0 0 0 0 0 0.4939 5.8204 0.8012 C 0 0 0 0 0 0 0.4796 4.4276 0.9726 C 0 0 0 0 0 0 -0.0073 3.9295 2.1492 O 0 0 0 0 0 0 0.0375 6.6081 1.8129 O 0 0 0 0 0 0 0.9530 7.7469 -0.4900 O 0 0 0 0 0 0 2.2977 1.6842 0.3616 N 0 0 0 0 0 0 2.5582 0.3021 0.3818 O 0 0 0 0 0 0 -4.0687 4.5582 -1.6984 H 0 0 0 0 0 0 -5.0780 4.0637 -0.3260 H 0 0 0 0 0 0 -3.5940 4.9915 -0.0467 H 0 0 0 0 0 0 -2.3020 -0.4252 -0.5289 H 0 0 0 0 0 0 0.1189 0.2303 0.1330 H 0 0 0 0 0 0 1.7890 3.5330 -2.0560 H 0 0 0 0 0 0 1.7982 6.0073 -2.3440 H 0 0 0 0 0 0 -0.2788 3.0317 2.0145 H 0 0 0 0 0 0 -0.2247 5.9912 2.4881 H 0 0 0 0 0 0 0.5899 8.0600 0.3312 H 0 0 0 0 0 0 3.1123 2.2565 0.1639 H 0 0 0 0 0 0 2.6385 0.0590 1.2945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04443122 > -12.5928 > 0.000111463 > 1 > ZINC04443122-984 $$$$ ZINC04460029 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.1252 1.3215 -1.8094 C 0 0 0 0 0 0 1.0707 2.0443 -1.9300 C 0 0 0 0 0 0 1.1170 3.3525 -1.4279 C 0 0 0 0 0 0 0.0659 3.9503 -0.8307 N 0 0 0 0 0 0 -1.1016 3.2600 -0.7130 C 0 0 0 0 0 0 -1.2250 1.9396 -1.1919 C 0 0 0 0 0 0 -2.2958 3.8803 -0.0672 C 0 0 0 0 0 0 -2.4325 5.0832 0.3892 N 0 0 0 0 0 0 -1.4060 5.9585 0.2832 N 0 0 0 0 0 0 -1.3795 7.2082 0.7632 C 0 0 0 0 0 0 -2.3479 7.7478 1.2966 O 0 0 0 0 0 0 -0.0904 7.9181 0.5790 C 0 0 0 0 0 0 0.1109 9.2735 0.5944 C 0 0 0 0 0 0 1.5150 9.3530 0.3819 C 0 0 0 0 0 0 2.2859 10.4612 0.3096 O 0 0 0 0 0 0 2.1275 8.1904 0.2442 N 0 0 0 0 0 0 3.1764 10.1954 0.1480 H 0 0 0 0 0 0 1.1232 7.2991 0.3653 N 0 0 0 0 0 0 1.2793 6.3006 0.3303 H 0 0 0 0 0 0 -0.8454 10.4249 0.7739 C 0 0 0 0 0 0 -1.0509 10.7589 2.2554 C 0 0 0 0 0 0 -1.8926 11.8874 2.3772 O 0 0 0 0 0 0 -0.1988 0.3111 -2.1849 H 0 0 0 0 0 0 1.9391 1.6056 -2.4000 H 0 0 0 0 0 0 2.0222 3.9368 -1.5039 H 0 0 0 0 0 0 -2.1548 1.3971 -1.0936 H 0 0 0 0 0 0 -3.1679 3.2334 0.0318 H 0 0 0 0 0 0 -0.5963 5.5726 -0.1949 H 0 0 0 0 0 0 -0.4648 11.3096 0.2618 H 0 0 0 0 0 0 -1.8095 10.2122 0.3112 H 0 0 0 0 0 0 -1.4980 9.9129 2.7795 H 0 0 0 0 0 0 -0.0940 10.9731 2.7339 H 0 0 0 0 0 0 -2.0750 12.0304 3.2936 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC04460029 > -33.0168 > 6.79711e-05 > 1 > ZINC04460029-985 $$$$ ZINC04464069 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.7088 -2.6319 -1.0655 C 0 0 0 0 0 0 -4.3327 -3.2225 -0.8292 C 0 0 0 0 0 0 -3.9274 -4.3797 -1.3888 C 0 0 0 0 0 0 -2.5836 -4.8884 -1.1268 C 0 0 0 0 0 0 -2.1585 -5.9458 -1.5881 O 0 0 0 0 0 0 -1.8243 -4.1153 -0.3236 N 0 0 0 0 0 0 -0.8770 -4.4132 -0.1413 H 0 0 0 0 0 0 -2.2089 -2.9155 0.2952 C 0 0 0 0 0 0 -1.4326 -2.2447 1.0829 N 0 0 0 0 0 0 -0.1265 -2.8267 1.2298 N 0 0 0 0 0 0 0.8839 -2.1197 0.8662 C 0 0 0 0 0 0 0.9765 -0.7007 0.3962 C 0 0 0 0 0 0 0.1162 0.3025 0.9024 C 0 0 0 0 0 0 0.1985 1.6438 0.4674 C 0 0 0 0 0 0 1.1835 1.9962 -0.4792 C 0 0 0 0 0 0 2.0682 1.0233 -0.9724 C 0 0 0 0 0 0 1.9725 -0.3097 -0.5385 C 0 0 0 0 0 0 -0.7314 2.6610 0.9952 N 0 3 0 0 0 0 -1.6264 2.3016 1.7565 O 0 0 0 0 0 0 -0.5799 3.8295 0.6467 O 0 5 0 0 0 0 -3.4981 -2.4954 0.0053 N 0 0 0 0 0 0 -3.8187 -1.6210 0.3922 H 0 0 0 0 0 0 -5.8560 -2.4386 -2.1287 H 0 0 0 0 0 0 -6.4793 -3.3298 -0.7362 H 0 0 0 0 0 0 -5.8502 -1.6932 -0.5290 H 0 0 0 0 0 0 -4.5817 -4.9398 -2.0393 H 0 0 0 0 0 0 1.8555 -2.6204 0.8890 H 0 0 0 0 0 0 -0.6169 0.0419 1.6485 H 0 0 0 0 0 0 1.2711 3.0134 -0.8276 H 0 0 0 0 0 0 2.8299 1.2911 -1.6897 H 0 0 0 0 0 0 2.8716 -1.1973 -1.0555 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 M CHG 3 18 1 20 -1 31 -1 M END > ZINC04464069 > -23.2168 > 0.000138163 > 1 > ZINC04464069-986 $$$$ ZINC04466165 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.5676 5.9431 1.4971 C 0 0 0 0 0 0 -5.5123 7.1528 0.7797 C 0 0 0 0 0 0 -4.5614 8.1313 1.1279 C 0 0 0 0 0 0 -3.6553 7.8999 2.1810 C 0 0 0 0 0 0 -3.6825 6.6756 2.8872 C 0 0 0 0 0 0 -4.6628 5.7096 2.5506 C 0 0 0 0 0 0 -2.7084 6.4532 3.9779 C 0 0 0 0 0 0 -2.0564 5.3644 4.2162 N 0 0 0 0 0 0 -2.1582 4.3241 3.3544 N 0 0 0 0 0 0 -1.5432 3.1399 3.4839 C 0 0 0 0 0 0 -0.7838 2.8699 4.4101 O 0 0 0 0 0 0 -1.7995 2.0912 2.3975 C 0 0 0 0 0 0 -2.5022 2.6130 1.2194 N 0 0 0 0 0 0 -1.7819 3.2598 0.1252 C 0 0 1 0 0 0 -0.9331 2.6642 -0.2164 H 0 0 0 0 0 0 -2.8586 3.4042 -0.9504 C 0 0 2 0 0 0 -2.6009 2.8849 -1.8754 H 0 0 0 0 0 0 -2.9271 4.8428 -1.1369 N 0 0 0 0 0 0 -2.0384 5.5139 -0.4101 C 0 0 0 0 0 0 -1.8587 6.7204 -0.4358 O 0 0 0 0 0 0 -1.4027 4.6434 0.3697 N 0 0 0 0 0 0 -4.0213 2.8231 -0.3072 N 0 0 0 0 0 0 -3.7689 2.3189 0.8973 C 0 0 0 0 0 0 -4.5796 1.7238 1.5939 O 0 0 0 0 0 0 -2.7593 8.8633 2.5065 F 0 0 0 0 0 0 -6.3097 5.1974 1.2479 H 0 0 0 0 0 0 -6.2048 7.3387 -0.0287 H 0 0 0 0 0 0 -4.5164 9.0645 0.5862 H 0 0 0 0 0 0 -4.7388 4.7872 3.1099 H 0 0 0 0 0 0 -2.5137 7.3040 4.6322 H 0 0 0 0 0 0 -2.7359 4.4842 2.5428 H 0 0 0 0 0 0 -2.3550 1.2678 2.8500 H 0 0 0 0 0 0 -0.8399 1.6759 2.0895 H 0 0 0 0 0 0 -3.5009 5.3026 -1.8270 H 0 0 0 0 0 0 -0.6500 4.9279 0.9812 H 0 0 0 0 0 0 -4.9119 2.6926 -0.7603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 M END > ZINC04466165 > 14_S_13_21_16_15 > 16_R_22_18_14_17 > 3.46743 > 0.000126425 > 1 > 14_S_13_21_16_15 > 16_R_22_18_14_17 > 14_S_13_21_16_15 > 16_R_22_18_14_17 > ZINC04466165-987 $$$$ ZINC04468452 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.6273 5.2299 0.1366 C 0 0 0 0 0 0 2.4791 3.7782 0.0448 N 0 0 0 0 0 0 1.2519 3.2067 0.0564 C 0 0 0 0 0 0 0.0044 3.8623 0.1560 C 0 0 0 0 0 0 -1.1756 3.0835 0.1543 C 0 0 0 0 0 0 -1.1002 1.6752 0.0509 C 0 0 0 0 0 0 0.1422 1.0161 -0.0452 C 0 0 0 0 0 0 1.2971 1.8138 -0.0408 C 0 0 0 0 0 0 2.9268 1.2351 -0.1456 S 0 0 0 0 0 0 3.5944 2.9343 -0.0513 C 0 0 0 0 0 0 4.8227 3.3400 -0.0670 N 0 0 0 0 0 0 5.6918 2.3088 -0.1549 N 0 0 0 0 0 0 -2.6105 0.7205 0.0686 S 0 0 0 0 0 0 -3.4888 1.1788 -1.0142 O 0 0 0 0 0 0 -2.2654 -0.6972 0.2311 O 0 0 0 0 0 0 -3.3390 1.1987 1.5265 N 0 0 0 0 0 0 2.2108 5.5929 1.0762 H 0 0 0 0 0 0 3.6675 5.5551 0.0950 H 0 0 0 0 0 0 2.1029 5.7165 -0.6858 H 0 0 0 0 0 0 -0.0600 4.9377 0.2329 H 0 0 0 0 0 0 -2.1461 3.5537 0.2287 H 0 0 0 0 0 0 0.1986 -0.0600 -0.1205 H 0 0 0 0 0 0 6.6433 2.5431 -0.4197 H 0 0 0 0 0 0 5.2999 1.4085 -0.4170 H 0 0 0 0 0 0 -4.3204 0.9309 1.4899 H 0 0 0 0 0 0 -2.8705 0.7249 2.2955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC04468452 > -16.1833 > 0.000146752 > 1 > ZINC04468452-988 $$$$ ZINC04469929 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3783 -0.5939 0.6702 C 0 0 0 0 0 0 -1.4556 -0.4804 1.7052 C 0 0 0 0 0 0 -2.7574 -0.0936 1.5192 C 0 0 0 0 0 0 -3.5507 -0.1796 3.0547 S 0 0 0 0 0 0 -2.1686 -0.6692 3.8623 N 0 0 0 0 0 0 -1.1611 -0.7887 3.0458 N 0 0 0 0 0 0 -3.5249 0.3076 0.3216 C 0 0 0 0 0 0 -3.0962 0.0488 -0.8021 O 0 0 0 0 0 0 -4.6530 1.0044 0.5332 N 0 0 0 0 0 0 -5.4756 1.4567 -0.4476 N 0 0 0 0 0 0 -6.5183 2.1562 -0.1487 C 0 0 0 0 0 0 -6.8836 2.6662 1.1919 C 0 0 0 0 0 0 -5.9168 3.2898 2.0204 C 0 0 0 0 0 0 -6.2625 3.7678 3.3004 C 0 0 0 0 0 0 -7.5888 3.6508 3.7488 C 0 0 0 0 0 0 -8.5641 3.0675 2.9253 C 0 0 0 0 0 0 -8.2207 2.5649 1.6558 C 0 0 0 0 0 0 -9.2051 1.9596 0.9226 O 0 0 0 0 0 0 -9.8598 3.0195 3.3551 O 0 0 0 0 0 0 -7.9706 4.1099 4.9694 O 0 0 0 0 0 0 -0.6247 -1.3585 -0.0667 H 0 0 0 0 0 0 0.5813 -0.8595 1.1141 H 0 0 0 0 0 0 -0.2467 0.3467 0.1356 H 0 0 0 0 0 0 -4.9440 1.2061 1.4766 H 0 0 0 0 0 0 -7.2121 2.3885 -0.9578 H 0 0 0 0 0 0 -4.9013 3.4179 1.6728 H 0 0 0 0 0 0 -5.5196 4.2374 3.9296 H 0 0 0 0 0 0 -9.7795 1.4418 1.4690 H 0 0 0 0 0 0 -10.4536 3.1246 2.6247 H 0 0 0 0 0 0 -8.8968 3.9215 5.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC04469929 > 4.19514 > 5.26257e-05 > 1 > ZINC04469929-989 $$$$ ZINC04470346 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.8966 2.4598 4.8680 C 0 0 0 0 0 0 2.2408 3.3945 4.0465 C 0 0 0 0 0 0 1.7879 3.0163 2.7673 C 0 0 0 0 0 0 1.9938 1.7020 2.2830 C 0 0 0 0 0 0 2.6371 0.7705 3.1300 C 0 0 0 0 0 0 3.0906 1.1440 4.4105 C 0 0 0 0 0 0 1.5496 1.2293 0.9414 C 0 0 0 0 0 0 1.4090 1.8463 -0.1659 N 0 0 0 0 0 0 1.6789 3.2047 -0.3368 C 0 0 0 0 0 0 2.9610 3.6605 -0.4691 C 0 0 0 0 0 0 3.2214 4.9999 -0.6593 N 0 0 0 0 0 0 4.1560 5.3411 -0.8089 H 0 0 0 0 0 0 2.2070 5.9450 -0.7390 C 0 0 0 0 0 0 2.4540 7.1319 -0.9124 O 0 0 0 0 0 0 0.9091 5.4802 -0.6145 N 0 0 0 0 0 0 0.1609 6.1505 -0.6793 H 0 0 0 0 0 0 0.5499 4.1500 -0.4205 C 0 0 0 0 0 0 -0.6425 3.8671 -0.3061 O 0 0 0 0 0 0 4.0464 2.7999 -0.4341 N 0 0 0 0 0 0 5.3789 3.0635 0.0767 C 0 0 0 0 0 0 5.5673 2.3401 1.4129 C 0 0 0 0 0 0 5.3644 0.9544 1.2043 O 0 0 0 0 0 0 3.2379 2.7490 5.8520 H 0 0 0 0 0 0 2.0738 4.4019 4.4002 H 0 0 0 0 0 0 1.2643 3.7506 2.1779 H 0 0 0 0 0 0 2.7965 -0.2440 2.7923 H 0 0 0 0 0 0 3.5821 0.4194 5.0437 H 0 0 0 0 0 0 1.3362 0.1573 0.9190 H 0 0 0 0 0 0 3.8017 1.8187 -0.3362 H 0 0 0 0 0 0 6.1126 2.7131 -0.6506 H 0 0 0 0 0 0 5.5439 4.1330 0.2069 H 0 0 0 0 0 0 6.5734 2.5103 1.7987 H 0 0 0 0 0 0 4.8645 2.7136 2.1597 H 0 0 0 0 0 0 5.4920 0.5074 2.0277 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC04470346 > -20.162 > 9.16978e-05 > 1 > ZINC04470346-990 $$$$ ZINC04473576 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 6.6805 0.8854 0.3907 C 0 0 0 0 0 0 8.0756 1.1108 0.4289 C 0 0 0 0 0 0 8.5435 2.3869 0.0843 C 0 0 0 0 0 0 7.6795 3.3964 -0.2801 C 0 0 0 0 0 0 6.2909 3.1967 -0.3254 C 0 0 0 0 0 0 5.7779 1.9210 0.0165 C 0 0 0 0 0 0 4.3179 1.7255 -0.0627 C 0 0 0 0 0 0 3.6243 0.6058 -0.3648 C 0 0 0 0 0 0 4.2943 -0.5893 -0.7662 C 0 0 0 0 0 0 4.8275 -1.5561 -1.1151 N 0 0 0 0 0 0 2.1470 0.6394 -0.3778 C 0 0 0 0 0 0 1.3120 -0.4368 0.0795 C 0 0 0 0 0 0 0.0414 0.0461 -0.0999 C 0 0 0 0 0 0 0.1540 1.3211 -0.5960 N 0 0 0 0 0 0 -0.6116 1.9424 -0.8209 H 0 0 0 0 0 0 1.4338 1.7008 -0.7481 N 0 0 0 0 0 0 -1.2168 -0.4939 0.1324 N 0 0 0 0 0 0 1.6822 -1.6973 0.6176 C 0 0 0 0 0 0 1.9834 -2.7230 1.0597 N 0 0 0 0 0 0 8.3860 4.5201 -0.5626 O 0 0 0 0 0 0 9.7358 4.1840 -0.3653 C 0 0 0 0 0 0 9.8205 2.8432 0.0446 O 0 0 0 0 0 0 6.3229 -0.0927 0.6748 H 0 0 0 0 0 0 8.7619 0.3277 0.7154 H 0 0 0 0 0 0 5.6387 4.0049 -0.6221 H 0 0 0 0 0 0 3.7388 2.6058 0.1796 H 0 0 0 0 0 0 -2.0956 -0.0290 -0.0439 H 0 0 0 0 0 0 -1.3312 -1.4317 0.4959 H 0 0 0 0 0 0 10.2859 4.3163 -1.2977 H 0 0 0 0 0 0 10.1658 4.8290 0.4019 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC04473576 > 36.9908 > 0.000132504 > 1 > ZINC04473576-991 $$$$ ZINC04473576 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 6.6721 0.8646 0.3714 C 0 0 0 0 0 0 8.0683 1.0850 0.3905 C 0 0 0 0 0 0 8.5338 2.3705 0.0794 C 0 0 0 0 0 0 7.6662 3.3937 -0.2343 C 0 0 0 0 0 0 6.2764 3.1996 -0.2596 C 0 0 0 0 0 0 5.7658 1.9140 0.0482 C 0 0 0 0 0 0 4.3040 1.7235 -0.0083 C 0 0 0 0 0 0 3.6034 0.6225 -0.3590 C 0 0 0 0 0 0 4.2843 -0.5403 -0.8343 C 0 0 0 0 0 0 4.8172 -1.4794 -1.2491 N 0 0 0 0 0 0 2.1680 0.5850 -0.3624 C 0 0 0 0 0 0 1.3433 -0.4049 0.1139 C 0 0 0 0 0 0 0.0520 0.1539 -0.1418 C 0 0 0 0 0 0 0.0661 1.3514 -0.6929 N 0 0 0 0 0 0 1.7055 2.4862 -1.2255 H 0 0 0 0 0 0 1.3783 1.6210 -0.8160 N 0 0 0 0 0 0 -1.1153 -0.4242 0.1404 N 0 0 0 0 0 0 1.6854 -1.6400 0.7261 C 0 0 0 0 0 0 1.9679 -2.6438 1.2271 N 0 0 0 0 0 0 8.3703 4.5246 -0.4923 O 0 0 0 0 0 0 9.7229 4.1793 -0.3306 C 0 0 0 0 0 0 9.8111 2.8249 0.0307 O 0 0 0 0 0 0 6.3172 -0.1217 0.6308 H 0 0 0 0 0 0 8.7577 0.2912 0.6382 H 0 0 0 0 0 0 5.6245 4.0217 -0.5151 H 0 0 0 0 0 0 3.7376 2.5883 0.3064 H 0 0 0 0 0 0 -1.9750 0.0439 -0.1048 H 0 0 0 0 0 0 -1.1868 -1.3545 0.5254 H 0 0 0 0 0 0 10.2575 4.3431 -1.2672 H 0 0 0 0 0 0 10.1681 4.7961 0.4510 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC04473576 > 17.0181 > 0.000112556 > 1 > ZINC04473576-992 $$$$ ZINC04476306 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.3500 2.4054 4.4322 C 0 0 0 0 0 0 -3.7421 1.3228 5.0959 C 0 0 0 0 0 0 -3.6383 0.0718 4.4577 C 0 0 0 0 0 0 -4.1429 -0.1023 3.1506 C 0 0 0 0 0 0 -4.7565 0.9855 2.4914 C 0 0 0 0 0 0 -4.8574 2.2362 3.1300 C 0 0 0 0 0 0 -4.0288 -1.4523 2.4551 C 0 0 2 0 0 0 -3.3898 -2.0816 3.0754 H 0 0 0 0 0 0 -3.3370 -1.3964 1.1089 C 0 0 0 0 0 0 -3.7446 -2.1210 0.0487 C 0 0 0 0 0 0 -3.0128 -2.0162 -1.2224 C 0 0 0 0 0 0 -3.3163 -2.6718 -2.2175 O 0 0 0 0 0 0 -1.8878 -1.0755 -1.2384 C 0 0 0 0 0 0 -1.5734 -0.3905 -0.1210 C 0 0 0 0 0 0 -2.2663 -0.5336 1.0609 O 0 0 0 0 0 0 -0.4635 0.6337 -0.0234 C 0 0 0 0 0 0 -0.8876 1.7352 0.7497 O 0 0 0 0 0 0 -4.8503 -2.9372 0.1007 O 0 0 0 0 0 0 -5.6590 -2.9168 1.2142 C 0 0 0 0 0 0 -5.3382 -2.2183 2.3311 C 0 0 0 0 0 0 -6.2025 -2.1921 3.4686 C 0 0 0 0 0 0 -6.9201 -2.2221 4.3775 N 0 0 0 0 0 0 -6.8031 -3.6675 1.0286 N 0 0 0 0 0 0 -4.4295 3.3648 4.9229 H 0 0 0 0 0 0 -3.3568 1.4522 6.0971 H 0 0 0 0 0 0 -3.1709 -0.7496 4.9819 H 0 0 0 0 0 0 -5.1496 0.8684 1.4915 H 0 0 0 0 0 0 -5.3251 3.0669 2.6212 H 0 0 0 0 0 0 -1.3428 -0.9418 -2.1605 H 0 0 0 0 0 0 -0.1628 0.9779 -1.0141 H 0 0 0 0 0 0 0.4078 0.1741 0.4451 H 0 0 0 0 0 0 -1.3698 1.4076 1.4979 H 0 0 0 0 0 0 -7.5356 -3.7534 1.7225 H 0 0 0 0 0 0 -6.9767 -4.1422 0.1520 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC04476306 > 7_S_9_20_4_8 > 20.5841 > 0.000114334 > 1 > 7_S_9_20_4_8 > 7_S_9_20_4_8 > ZINC04476306-993 $$$$ ZINC04511202 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.4224 3.1205 5.9819 C 0 0 0 0 0 0 -2.7491 3.5257 4.6610 O 0 0 0 0 0 0 -2.0340 2.9789 3.6182 C 0 0 0 0 0 0 -2.3862 3.3914 2.3182 C 0 0 0 0 0 0 -1.7110 2.8860 1.1909 C 0 0 0 0 0 0 -0.6666 1.9520 1.3493 C 0 0 0 0 0 0 -0.3042 1.5366 2.6488 C 0 0 0 0 0 0 -0.9814 2.0435 3.7749 C 0 0 0 0 0 0 0.0627 1.3984 0.1287 C 0 0 2 0 0 0 -0.4629 1.7199 -0.7709 H 0 0 0 0 0 0 0.0921 -0.1330 0.0909 C 0 0 0 0 0 0 1.2519 -0.8430 -0.0049 C 0 0 0 0 0 0 2.4607 -0.1503 -0.0595 N 0 0 0 0 0 0 2.5410 1.2373 -0.0517 C 0 0 0 0 0 0 1.4122 1.9313 0.0408 N 0 0 0 0 0 0 1.7158 3.2487 -0.0215 N 0 0 0 0 0 0 3.0479 3.2240 -0.1100 C 0 0 0 0 0 0 3.6278 1.9823 -0.1428 N 0 0 0 0 0 0 1.2404 -2.2277 -0.0460 N 0 0 0 0 0 0 -1.1906 -0.7657 0.1364 C 0 0 0 0 0 0 -2.2069 -1.3217 0.1483 N 0 0 0 0 0 0 -2.5684 2.0480 6.1174 H 0 0 0 0 0 0 -1.3941 3.3813 6.2357 H 0 0 0 0 0 0 -3.0759 3.6335 6.6873 H 0 0 0 0 0 0 -3.1848 4.1069 2.1874 H 0 0 0 0 0 0 -1.9988 3.2251 0.2064 H 0 0 0 0 0 0 0.4997 0.8281 2.7890 H 0 0 0 0 0 0 -0.6723 1.6995 4.7497 H 0 0 0 0 0 0 3.3475 -0.6258 -0.1360 H 0 0 0 0 0 0 3.6245 4.1361 -0.1663 H 0 0 0 0 0 0 0.3838 -2.7714 -0.0066 H 0 0 0 0 0 0 2.0786 -2.7898 -0.1160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 3 0 0 0 M END > ZINC04511202 > 9_R_15_11_6_10 > 49.7215 > 0.000101969 > 1 > 9_R_15_11_6_10 > 9_R_15_11_6_10 > ZINC04511202-994 $$$$ ZINC04512234 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.2717 -0.4207 -0.1608 C 0 0 0 0 0 0 -2.3271 1.0473 -0.0320 N 0 0 0 0 0 0 -1.0880 1.7691 0.0037 C 0 0 0 0 0 0 0.1637 1.1007 0.0124 C 0 0 0 0 0 0 1.3665 1.8276 0.0651 C 0 0 0 0 0 0 1.3360 3.2304 0.1172 C 0 0 0 0 0 0 0.1020 3.9043 0.1137 C 0 0 0 0 0 0 -1.1143 3.1793 0.0514 C 0 0 0 0 0 0 -2.4328 3.8324 0.0454 C 0 0 0 0 0 0 -3.6006 3.1291 0.0657 C 0 0 0 0 0 0 -3.5465 1.6477 0.1114 C 0 0 0 0 0 0 -4.5622 0.9639 0.2807 O 0 0 0 0 0 0 -5.0392 3.7321 0.0300 C 0 0 2 0 0 0 -5.8168 3.4735 1.3509 C 0 0 0 0 0 0 -5.2510 3.5992 2.4367 O 0 0 0 0 0 0 -7.1243 3.1916 1.3135 N 0 0 0 0 0 0 -7.8414 2.9347 0.2114 C 0 0 0 0 0 0 -9.0401 2.6966 0.2780 O 0 0 0 0 0 0 -7.2005 2.9361 -0.9651 N 0 0 0 0 0 0 -5.9004 3.1927 -1.1487 C 0 0 0 0 0 0 -5.4046 3.0677 -2.2686 O 0 0 0 0 0 0 -5.0609 5.1487 -0.1365 O 0 0 0 0 0 0 -2.3683 5.1714 -0.0100 O 0 0 0 0 0 0 -1.8734 -0.8630 0.7527 H 0 0 0 0 0 0 -3.2323 -0.8987 -0.3580 H 0 0 0 0 0 0 -1.6324 -0.7066 -0.9961 H 0 0 0 0 0 0 0.2353 0.0241 -0.0106 H 0 0 0 0 0 0 2.3134 1.3067 0.0727 H 0 0 0 0 0 0 2.2595 3.7897 0.1650 H 0 0 0 0 0 0 0.1206 4.9819 0.1676 H 0 0 0 0 0 0 -7.5975 3.1172 2.1994 H 0 0 0 0 0 0 -7.7308 2.6714 -1.7793 H 0 0 0 0 0 0 -5.9594 5.4340 -0.1071 H 0 0 0 0 0 0 -1.4628 5.4112 -0.1116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC04512234 > -38.8017 > 6.62714e-05 > 1 > 13_ANS_10_14_20_22 > 13_ANS_10_14_20_22 > ZINC04512234-995 $$$$ ZINC04517018 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.5079 10.8629 0.1734 C 0 0 0 0 0 0 -0.1730 10.5103 0.4290 C 0 0 0 0 0 0 0.1868 9.1561 0.5448 C 0 0 0 0 0 0 -0.7849 8.1316 0.4237 C 0 0 0 0 0 0 -2.1438 8.4890 0.1703 C 0 0 0 0 0 0 -2.4826 9.8578 0.0388 C 0 0 0 0 0 0 -3.2297 7.4542 0.0090 C 0 0 0 0 0 0 -3.0283 6.3608 -0.5099 O 0 0 0 0 0 0 -4.4143 7.7617 0.5240 N 0 0 0 0 0 0 -0.4183 6.7558 0.5044 N 0 0 0 0 0 0 0.6048 6.1709 1.1510 C 0 0 0 0 0 0 1.4327 6.7757 1.8290 O 0 0 0 0 0 0 0.6986 4.6480 1.0545 C 0 0 0 0 0 0 -0.2177 3.9145 -0.3441 S 0 0 0 0 0 0 0.1432 2.2131 -0.0669 C 0 0 0 0 0 0 0.8331 1.7346 0.9772 N 0 0 0 0 0 0 0.9613 0.3530 0.9357 N 0 0 0 0 0 0 0.3620 -0.1662 -0.1354 C 0 0 0 0 0 0 -0.4202 0.9895 -1.1986 S 0 0 0 0 0 0 0.3469 -1.5200 -0.4051 N 0 0 0 0 0 0 -1.7808 11.9035 0.0699 H 0 0 0 0 0 0 0.5827 11.2765 0.5250 H 0 0 0 0 0 0 1.2269 8.9210 0.7163 H 0 0 0 0 0 0 -3.4979 10.1507 -0.1839 H 0 0 0 0 0 0 -4.5358 8.6354 1.0081 H 0 0 0 0 0 0 -5.1520 7.0798 0.4572 H 0 0 0 0 0 0 -1.0603 6.1121 0.0510 H 0 0 0 0 0 0 0.3276 4.2291 1.9903 H 0 0 0 0 0 0 1.7508 4.3724 0.9748 H 0 0 0 0 0 0 0.6802 -2.1577 0.3023 H 0 0 0 0 0 0 -0.2629 -1.8980 -1.1132 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04517018 > -28.1664 > 0.000180702 > 1 > ZINC04517018-996 $$$$ ZINC04575711 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.6027 3.4893 -0.6176 C 0 0 0 0 0 0 1.0234 2.0470 -0.4251 C 0 0 0 0 0 0 1.6057 1.6357 0.7900 C 0 0 0 0 0 0 1.9945 0.2948 0.9739 C 0 0 0 0 0 0 1.7970 -0.6553 -0.0574 C 0 0 0 0 0 0 1.2200 -0.2331 -1.2743 C 0 0 0 0 0 0 0.8315 1.1078 -1.4572 C 0 0 0 0 0 0 2.1748 -2.0226 0.0390 N 0 0 0 0 0 0 2.4846 -2.7588 1.1221 C 0 0 0 0 0 0 2.4869 -2.3368 2.2749 O 0 0 0 0 0 0 2.8568 -4.2245 0.8909 C 0 0 0 0 0 0 2.5366 -4.8446 -0.7953 S 0 0 0 0 0 0 3.0824 -6.5863 -0.7517 C 0 0 0 0 0 0 3.0633 -7.4246 -1.7417 N 0 0 0 0 0 0 3.5185 -8.7273 -1.5489 C 0 0 0 0 0 0 3.9848 -9.1542 -0.3542 C 0 0 0 0 0 0 4.0149 -8.2271 0.7759 C 0 0 0 0 0 0 3.5563 -6.9896 0.5025 N 0 0 0 0 0 0 4.4168 -8.5079 1.9017 O 0 0 0 0 0 0 3.4336 -9.4902 -2.6922 N 0 0 0 0 0 0 0.6601 3.7762 -1.6680 H 0 0 0 0 0 0 -0.4238 3.6298 -0.2781 H 0 0 0 0 0 0 1.2472 4.1616 -0.0504 H 0 0 0 0 0 0 1.7598 2.3460 1.5895 H 0 0 0 0 0 0 2.4480 0.0243 1.9153 H 0 0 0 0 0 0 1.0631 -0.9350 -2.0803 H 0 0 0 0 0 0 0.3851 1.4112 -2.3932 H 0 0 0 0 0 0 2.1658 -2.5381 -0.8281 H 0 0 0 0 0 0 3.9163 -4.3369 1.1231 H 0 0 0 0 0 0 2.2949 -4.8258 1.6066 H 0 0 0 0 0 0 4.3356 -10.1660 -0.2155 H 0 0 0 0 0 0 3.5675 -6.3457 1.2723 H 0 0 0 0 0 0 3.7123 -10.4602 -2.7281 H 0 0 0 0 0 0 3.0652 -9.1012 -3.5487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04575711 > -25.074 > 0.000151377 > 1 > ZINC04575711-997 $$$$ ZINC04626004 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4488 0.5657 -0.2495 C 0 0 0 0 0 0 -1.2930 1.5449 -0.1507 C 0 0 0 0 0 0 0.0275 1.0547 -0.0848 C 0 0 0 0 0 0 1.1149 1.9430 0.0093 C 0 0 0 0 0 0 0.8970 3.3348 0.0434 C 0 0 0 0 0 0 -0.4244 3.8257 -0.0292 C 0 0 0 0 0 0 -1.5199 2.9411 -0.1233 C 0 0 0 0 0 0 -2.9274 3.5065 -0.1933 C 0 0 0 0 0 0 1.9606 4.1585 0.1195 N 0 0 0 0 0 0 2.1646 5.4273 0.6500 C 0 0 0 0 0 0 3.3741 5.9862 0.6154 N 0 0 0 0 0 0 4.2242 5.6101 0.2252 H 0 0 0 0 0 0 3.3125 7.2054 1.1946 N 0 0 0 0 0 0 2.0287 7.2834 1.5443 C 0 0 0 0 0 0 1.2589 6.2032 1.2297 N 0 0 0 0 0 0 1.4670 8.3852 2.1923 N 0 0 0 0 0 0 1.9740 9.5899 2.6238 C 0 0 0 0 0 0 1.2491 10.4777 3.2122 N 0 0 0 0 0 0 -0.1004 10.0026 3.3245 O 0 0 0 0 0 0 -3.1188 0.6799 0.6028 H 0 0 0 0 0 0 -3.0171 0.7370 -1.1638 H 0 0 0 0 0 0 -2.0976 -0.4663 -0.2625 H 0 0 0 0 0 0 0.2154 -0.0087 -0.1042 H 0 0 0 0 0 0 2.1145 1.5383 0.0621 H 0 0 0 0 0 0 -0.6054 4.8903 -0.0161 H 0 0 0 0 0 0 -3.4132 3.2089 -1.1226 H 0 0 0 0 0 0 -3.5255 3.1465 0.6439 H 0 0 0 0 0 0 -2.9211 4.5962 -0.1535 H 0 0 0 0 0 0 2.8068 3.6994 -0.1714 H 0 0 0 0 0 0 0.4829 8.2758 2.3860 H 0 0 0 0 0 0 3.0381 9.7413 2.4317 H 0 0 0 0 0 0 -0.5232 10.7256 3.7675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC04626004 > -53.1669 > 0.000122511 > 1 > ZINC04626004-998 $$$$ ZINC04627653 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.8209 -8.7218 -0.0122 C 0 0 0 0 0 0 -4.8883 -7.7906 0.0036 C 0 0 0 0 0 0 -4.6279 -6.4020 0.0091 C 0 0 0 0 0 0 -3.2865 -5.9875 -0.0016 C 0 0 0 0 0 0 -2.2292 -6.8963 -0.0172 C 0 0 0 0 0 0 -2.4774 -8.2813 -0.0228 C 0 0 0 0 0 0 -1.0315 -6.2859 -0.0254 N 0 0 0 0 0 0 -0.1942 -6.8428 -0.0368 H 0 0 0 0 0 0 -0.9702 -4.9027 -0.0180 C 0 0 0 0 0 0 0.1461 -4.2567 -0.0252 N 0 0 0 0 0 0 -0.0883 -2.8569 -0.0148 N 0 0 0 0 0 0 0.9823 -2.1736 -0.0208 C 0 0 0 0 0 0 1.0769 -0.6834 -0.0129 C 0 0 0 0 0 0 2.2990 -0.0716 -0.0207 C 0 0 0 0 0 0 2.4724 1.3001 -0.0142 N 0 0 0 0 0 0 3.3576 1.7841 -0.0196 H 0 0 0 0 0 0 1.3725 2.1461 0.0011 C 0 0 0 0 0 0 1.5116 3.3621 0.0069 O 0 0 0 0 0 0 0.1231 1.5495 0.0092 N 0 0 0 0 0 0 -0.6843 2.1527 0.0203 H 0 0 0 0 0 0 -0.1282 0.1754 0.0035 C 0 0 0 0 0 0 -1.3066 -0.1765 0.0124 O 0 0 0 0 0 0 3.4843 -0.7084 -0.0355 O 0 0 0 0 0 0 -2.7114 -4.3459 0.0022 S 0 0 0 0 0 0 -4.0361 -9.7808 -0.0162 H 0 0 0 0 0 0 -5.9097 -8.1431 0.0116 H 0 0 0 0 0 0 -5.4295 -5.6784 0.0211 H 0 0 0 0 0 0 -1.6682 -8.9964 -0.0348 H 0 0 0 0 0 0 1.9559 -2.6730 -0.0328 H 0 0 0 0 0 0 4.1827 -0.0757 -0.0383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 30 1 0 0 0 M END > ZINC04627653 > 1.51962 > 0.000201111 > 1 > ZINC04627653-999 $$$$ ZINC04627693 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.0479 0.0564 0.7923 C 0 0 0 0 0 0 -0.1038 1.2098 0.1087 C 0 0 0 0 0 0 -1.3300 2.1084 0.1940 C 0 0 0 0 0 0 -1.2006 3.3609 -0.6475 C 0 0 0 0 0 0 -0.1322 3.6759 -1.4003 C 0 0 0 0 0 0 1.0131 2.7850 -1.4481 C 0 0 0 0 0 0 2.0962 2.9711 -2.1289 N 0 0 0 0 0 0 2.3311 4.0864 -2.9407 C 0 0 0 0 0 0 1.4360 5.0955 -3.0967 C 0 0 0 0 0 0 1.7288 6.2449 -3.9599 C 0 0 0 0 0 0 0.9877 7.2064 -4.1669 O 0 0 0 0 0 0 2.9391 6.1860 -4.5558 N 0 0 0 0 0 0 3.8395 5.1343 -4.3762 C 0 0 0 0 0 0 3.5609 4.1308 -3.6106 N 0 0 0 0 0 0 3.1649 6.9617 -5.1530 H 0 0 0 0 0 0 5.0169 5.2708 -5.0756 N 0 0 0 0 0 0 -0.1517 5.1851 -2.3227 S 0 0 0 0 0 0 0.9530 1.6195 -0.6965 N 0 0 0 0 0 0 0.8119 -0.5958 0.7461 H 0 0 0 0 0 0 -0.8723 -0.2573 1.4168 H 0 0 0 0 0 0 -2.2091 1.5528 -0.1346 H 0 0 0 0 0 0 -1.4949 2.3976 1.2326 H 0 0 0 0 0 0 -2.0444 4.0341 -0.6227 H 0 0 0 0 0 0 5.2677 6.0366 -5.6799 H 0 0 0 0 0 0 5.7362 4.5643 -5.0148 H 0 0 0 0 0 0 1.7555 1.0122 -0.7404 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC04627693 > -22.5079 > 8.93125e-05 > 1 > ZINC04627693-1000 $$$$ ZINC04627693 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.0395 0.0438 0.7528 C 0 0 0 0 0 0 -0.0923 1.2077 0.0870 C 0 0 0 0 0 0 -1.3182 2.1044 0.1839 C 0 0 0 0 0 0 -1.1873 3.3695 -0.6368 C 0 0 0 0 0 0 -0.1183 3.6981 -1.3825 C 0 0 0 0 0 0 1.0305 2.8064 -1.4427 C 0 0 0 0 0 0 2.1169 3.0053 -2.1201 N 0 0 0 0 0 0 2.3167 4.1480 -2.9034 C 0 0 0 0 0 0 1.4367 5.1566 -3.0511 C 0 0 0 0 0 0 1.7670 6.3083 -3.9068 C 0 0 0 0 0 0 1.0015 7.2563 -4.0774 O 0 0 0 0 0 0 3.0263 6.2767 -4.5360 N 0 0 0 0 0 0 3.8231 5.2735 -4.3486 C 0 0 0 0 0 0 3.5352 4.1772 -3.5477 N 0 0 0 0 0 0 4.1441 3.3919 -3.3934 H 0 0 0 0 0 0 5.0467 5.2553 -4.9675 N 0 0 0 0 0 0 -0.1495 5.2285 -2.2777 S 0 0 0 0 0 0 0.9677 1.6284 -0.7090 N 0 0 0 0 0 0 0.8186 -0.6102 0.7007 H 0 0 0 0 0 0 -0.8668 -0.2776 1.3699 H 0 0 0 0 0 0 -2.1970 1.5545 -0.1552 H 0 0 0 0 0 0 -1.4860 2.3772 1.2265 H 0 0 0 0 0 0 -2.0320 4.0417 -0.6024 H 0 0 0 0 0 0 5.3130 6.0261 -5.5635 H 0 0 0 0 0 0 5.7503 4.5394 -4.9032 H 0 0 0 0 0 0 1.7615 1.0108 -0.7497 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC04627693 > -25.5724 > 0.00017413 > 1 > ZINC04627693-1001 $$$$ ZINC04627693 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.4411 -0.3825 -0.0883 C 0 0 0 0 0 0 -0.4310 0.8486 -0.6222 C 0 0 0 0 0 0 -1.6462 1.7563 -0.5094 C 0 0 0 0 0 0 -1.4359 3.1006 -1.1712 C 0 0 0 0 0 0 -0.3119 3.4842 -1.8002 C 0 0 0 0 0 0 0.8239 2.5840 -1.8855 C 0 0 0 0 0 0 1.9615 2.8148 -2.4554 N 0 0 0 0 0 0 2.2502 4.0339 -3.0940 C 0 0 0 0 0 0 1.3610 5.1293 -3.1951 C 0 0 0 0 0 0 1.8354 6.2622 -3.8773 C 0 0 0 0 0 0 1.0287 7.3514 -4.0153 O 0 0 0 0 0 0 3.0667 6.3086 -4.4074 N 0 0 0 0 0 0 3.8076 5.2311 -4.2437 C 0 0 0 0 0 0 3.4814 4.1072 -3.6357 N 0 0 0 0 0 0 0.2037 7.1789 -3.5893 H 0 0 0 0 0 0 5.0546 5.2786 -4.7732 N 0 0 0 0 0 0 -0.2632 5.0964 -2.5102 S 0 0 0 0 0 0 0.6871 1.3314 -1.2928 N 0 0 0 0 0 0 0.4096 -1.0449 -0.1554 H 0 0 0 0 0 0 -1.3133 -0.7524 0.4321 H 0 0 0 0 0 0 -2.5070 1.2683 -0.9683 H 0 0 0 0 0 0 -1.8833 1.9152 0.5433 H 0 0 0 0 0 0 -2.2705 3.7840 -1.1182 H 0 0 0 0 0 0 5.2348 6.0132 -5.4365 H 0 0 0 0 0 0 5.5354 4.4007 -4.8724 H 0 0 0 0 0 0 1.4753 0.7050 -1.3486 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC04627693 > -114.66 > 0.000135301 > 1 > ZINC04627693-1002 $$$$ ZINC04627882 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -1.6977 2.1632 -0.3734 C 0 0 0 0 0 0 -2.6133 2.9341 -1.1146 C 0 0 0 0 0 0 -3.7687 3.3996 -0.4672 C 0 0 0 0 0 0 -4.0567 3.1424 0.8264 N 0 0 0 0 0 0 -3.1711 2.3935 1.5244 C 0 0 0 0 0 0 -1.9746 1.8809 0.9807 C 0 0 0 0 0 0 -1.0495 1.0780 1.7984 N 0 3 0 0 0 0 -0.0372 0.6426 1.2611 O 0 0 0 0 0 0 -1.3356 0.8869 2.9748 O 0 5 0 0 0 0 -4.9841 4.3310 -1.3358 S 0 0 0 0 0 0 -4.4324 5.9842 -1.0530 C 0 0 0 0 0 0 -4.4016 6.5521 0.2195 C 0 0 0 0 0 0 -3.9806 7.9007 0.3232 C 0 0 0 0 0 0 -4.0039 8.3120 1.6516 N 0 0 0 0 0 0 -4.4270 7.2172 2.2838 C 0 0 0 0 0 0 -4.6772 6.1459 1.5123 N 0 0 0 0 0 0 -4.9716 5.2247 1.8166 H 0 0 0 0 0 0 -3.6153 8.6319 -0.7324 N 0 0 0 0 0 0 -3.6897 7.9655 -1.8815 C 0 0 0 0 0 0 -4.0697 6.7148 -2.1219 N 0 0 0 0 0 0 -3.3148 8.6686 -2.9815 N 0 0 0 0 0 0 -0.7986 1.7939 -0.8452 H 0 0 0 0 0 0 -2.4368 3.1621 -2.1565 H 0 0 0 0 0 0 -3.4373 2.2088 2.5547 H 0 0 0 0 0 0 -4.5507 7.1978 3.3588 H 0 0 0 0 0 0 -3.5580 8.2898 -3.8823 H 0 0 0 0 0 0 -3.2179 9.6668 -2.8835 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC04627882 > -112.984 > 0.000201062 > 1 > ZINC04627882-1003 $$$$ ZINC04628068 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.6553 8.4615 0.0386 C 0 0 0 0 0 0 1.3009 8.8991 0.0480 O 0 0 0 0 0 0 0.3119 7.9398 0.0472 C 0 0 0 0 0 0 -1.0267 8.3568 0.0565 C 0 0 0 0 0 0 -2.0399 7.3849 0.0558 C 0 0 0 0 0 0 -1.6964 6.0199 0.0458 C 0 0 0 0 0 0 -0.3097 5.7159 0.0370 C 0 0 0 0 0 0 0.6687 6.6392 0.0376 N 0 0 0 0 0 0 0.2962 4.0638 0.0240 S 0 0 0 0 0 0 -1.2059 3.1375 0.0259 C 0 0 0 0 0 0 -1.1781 1.7749 0.0175 C 0 0 0 0 0 0 -2.3320 0.9765 0.0185 N 0 0 0 0 0 0 -3.4869 1.5565 0.0278 C 0 0 0 0 0 0 -3.5740 2.9393 0.0367 N 0 0 0 0 0 0 -2.4989 3.8139 0.0365 C 0 0 0 0 0 0 -2.7438 5.0844 0.0455 N 0 0 0 0 0 0 -4.6613 0.8395 0.0294 N 0 0 0 0 0 0 -0.0328 1.0098 0.0071 N 0 0 0 0 0 0 2.8865 7.8648 0.9223 H 0 0 0 0 0 0 2.8776 7.8754 -0.8544 H 0 0 0 0 0 0 3.3165 9.3276 0.0405 H 0 0 0 0 0 0 -1.2693 9.4087 0.0641 H 0 0 0 0 0 0 -3.0767 7.6878 0.0628 H 0 0 0 0 0 0 -4.4720 3.3867 0.0439 H 0 0 0 0 0 0 -4.6396 -0.1708 0.0232 H 0 0 0 0 0 0 -5.5995 1.2065 0.0364 H 0 0 0 0 0 0 -0.0790 0.0024 0.0011 H 0 0 0 0 0 0 0.8855 1.4298 0.0049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC04628068 > -53.9001 > 0.000101715 > 1 > ZINC04628068-1004 $$$$ ZINC04628068 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.7060 8.4486 0.0382 C 0 0 0 0 0 0 1.3564 8.9016 0.0479 O 0 0 0 0 0 0 0.3547 7.9574 0.0472 C 0 0 0 0 0 0 -0.9794 8.3899 0.0565 C 0 0 0 0 0 0 -2.0073 7.4352 0.0559 C 0 0 0 0 0 0 -1.6832 6.0627 0.0460 C 0 0 0 0 0 0 -0.3004 5.7461 0.0371 C 0 0 0 0 0 0 0.6889 6.6500 0.0376 N 0 0 0 0 0 0 0.2669 4.0847 0.0242 S 0 0 0 0 0 0 -1.2521 3.1808 0.0264 C 0 0 0 0 0 0 -1.2249 1.8274 0.0180 C 0 0 0 0 0 0 -2.3625 1.0237 0.0189 N 0 0 0 0 0 0 -3.5465 1.5328 0.0279 C 0 0 0 0 0 0 -2.5733 3.8677 0.0372 C 0 0 0 0 0 0 -2.7365 5.1319 0.0456 N 0 0 0 0 0 0 -4.6224 0.6617 0.0280 N 0 0 0 0 0 0 -0.0787 1.0664 0.0077 N 0 0 0 0 0 0 2.9312 7.8497 0.9219 H 0 0 0 0 0 0 2.9221 7.8605 -0.8549 H 0 0 0 0 0 0 3.3768 9.3074 0.0400 H 0 0 0 0 0 0 -1.2034 9.4472 0.0641 H 0 0 0 0 0 0 -3.0376 7.7600 0.0631 H 0 0 0 0 0 0 -4.4535 -0.3407 0.0211 H 0 0 0 0 0 0 -5.6166 0.8532 0.0342 H 0 0 0 0 0 0 -0.0953 0.0547 0.0016 H 0 0 0 0 0 0 0.8466 1.4813 0.0056 H 0 0 0 0 0 0 -3.7835 3.0091 0.0380 N 0 3 0 0 0 0 -4.3094 3.2573 0.8596 H 0 0 0 0 0 0 -4.3176 3.2672 -0.7751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 13 16 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 M CHG 1 27 1 M END > ZINC04628068 > -20.722 > 0.00018637 > 1 > ZINC04628068-1005 $$$$ ZINC04628387 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.2075 8.0214 0.5337 C 0 0 0 0 0 0 0.0487 7.6325 -0.7950 C 0 0 0 0 0 0 0.0953 6.2663 -1.1339 C 0 0 0 0 0 0 -0.1156 5.2817 -0.1452 C 0 0 0 0 0 0 -0.3698 5.6774 1.1866 C 0 0 0 0 0 0 -0.4165 7.0435 1.5247 C 0 0 0 0 0 0 -0.0827 3.8021 -0.5169 C 0 0 1 0 0 0 0.0197 3.7338 -1.6013 H 0 0 0 0 0 0 1.1696 3.1512 0.1103 C 0 0 0 0 0 0 1.1712 1.6298 -0.0092 C 0 0 0 0 0 0 2.2275 1.0141 -0.1285 O 0 0 0 0 0 0 -0.0073 1.0039 0.0589 N 0 0 0 0 0 0 -1.2688 1.6377 0.0987 C 0 0 0 0 0 0 -1.3659 3.0209 -0.1871 C 0 0 0 0 0 0 -2.6808 3.5369 -0.2448 C 0 0 0 0 0 0 -3.7532 2.7842 0.0213 N 0 0 0 0 0 0 -3.5247 1.5203 0.3164 C 0 0 0 0 0 0 -2.3632 0.8982 0.3532 N 0 0 0 0 0 0 -4.6154 0.7612 0.5938 N 0 0 0 0 0 0 -2.9704 4.7896 -0.5990 N 0 0 0 0 0 0 -0.2420 9.0699 0.7930 H 0 0 0 0 0 0 0.2107 8.3833 -1.5553 H 0 0 0 0 0 0 0.2906 5.9805 -2.1578 H 0 0 0 0 0 0 -0.5383 4.9322 1.9512 H 0 0 0 0 0 0 -0.6130 7.3413 2.5447 H 0 0 0 0 0 0 1.2217 3.3721 1.1767 H 0 0 0 0 0 0 2.0779 3.5620 -0.3331 H 0 0 0 0 0 0 -0.0011 -0.0029 0.0750 H 0 0 0 0 0 0 -4.4925 -0.2366 0.5691 H 0 0 0 0 0 0 -5.5074 1.1459 0.3313 H 0 0 0 0 0 0 -2.2361 5.4799 -0.5019 H 0 0 0 0 0 0 -3.9043 5.1079 -0.3962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04628387 > 7_R_14_4_9_8 > -139.301 > 0.000192333 > 1 > 7_R_14_4_9_8 > 7_R_14_4_9_8 > ZINC04628387-1006 $$$$ ZINC04628441 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.6799 -1.2530 4.2518 C 0 0 0 0 0 0 -0.3588 -0.3742 3.8889 C 0 0 0 0 0 0 -0.5723 -0.0567 2.5334 C 0 0 0 0 0 0 0.2548 -0.6144 1.5342 C 0 0 0 0 0 0 1.2920 -1.4977 1.9029 C 0 0 0 0 0 0 1.5048 -1.8148 3.2584 C 0 0 0 0 0 0 0.0308 -0.2756 0.0682 C 0 0 0 0 0 0 0.0256 1.1594 -0.1714 N 0 0 0 0 0 0 -1.0233 1.8827 -0.5859 C 0 0 0 0 0 0 -0.7827 3.1782 -0.7326 N 0 0 0 0 0 0 0.5693 3.3017 -0.3930 C 0 0 0 0 0 0 1.0806 2.0651 -0.0448 C 0 0 0 0 0 0 2.4656 1.6775 0.3934 C 0 0 0 0 0 0 3.4962 2.1006 -0.5511 N 0 0 0 0 0 0 3.7770 1.4963 -1.7293 C 0 0 0 0 0 0 3.2592 0.0183 -2.2714 S 0 0 0 0 0 0 4.5798 2.2619 -2.4816 N 0 0 0 0 0 0 1.2836 4.6128 -0.4244 C 0 0 0 0 0 0 2.4728 4.7848 -0.1649 O 0 0 0 0 0 0 0.4799 5.6035 -0.7736 N 0 0 0 0 0 0 0.8439 -1.4963 5.2916 H 0 0 0 0 0 0 -0.9916 0.0577 4.6506 H 0 0 0 0 0 0 -1.3691 0.6218 2.2645 H 0 0 0 0 0 0 1.9320 -1.9322 1.1474 H 0 0 0 0 0 0 2.3019 -2.4895 3.5356 H 0 0 0 0 0 0 -0.9223 -0.6980 -0.2521 H 0 0 0 0 0 0 0.7984 -0.7305 -0.5574 H 0 0 0 0 0 0 -1.9939 1.4485 -0.7788 H 0 0 0 0 0 0 2.6786 2.1427 1.3560 H 0 0 0 0 0 0 2.5468 0.6043 0.5598 H 0 0 0 0 0 0 3.8541 3.0287 -0.3738 H 0 0 0 0 0 0 4.8736 3.1760 -2.1797 H 0 0 0 0 0 0 4.8450 1.8977 -3.3849 H 0 0 0 0 0 0 -0.4705 5.3109 -0.9651 H 0 0 0 0 0 0 0.8069 6.5496 -0.8387 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04628441 > -56.8466 > 5.97924e-05 > 1 > ZINC04628441-1007 $$$$ ZINC04628496 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.8460 2.0406 -5.5961 C 0 0 0 0 0 0 -0.7449 1.4337 -4.9204 C 0 0 0 0 0 0 -0.8349 1.7531 -3.5936 C 0 0 0 0 0 0 -1.9532 2.5549 -3.4526 N 0 0 0 0 0 0 -2.2414 2.9918 -2.5904 H 0 0 0 0 0 0 -2.5787 2.7318 -4.6704 C 0 0 0 0 0 0 0.0284 1.4012 -2.4463 C 0 0 0 0 0 0 1.1825 1.0203 -2.6192 O 0 0 0 0 0 0 -0.5355 1.4688 -1.2341 N 0 0 0 0 0 0 0.1470 1.0975 -0.0040 C 0 0 0 0 0 0 -0.6230 1.5950 1.2008 C 0 0 0 0 0 0 -1.1731 0.7958 2.1304 C 0 0 0 0 0 0 -1.9030 1.1643 3.3020 C 0 0 0 0 0 0 -2.5551 0.3838 4.2322 C 0 0 0 0 0 0 -3.1405 1.2056 5.1983 N 0 0 0 0 0 0 -2.8245 2.4321 4.8239 C 0 0 0 0 0 0 -2.0965 2.4759 3.7076 N 0 0 0 0 0 0 -1.7436 3.3026 3.2552 H 0 0 0 0 0 0 -3.1911 3.5781 5.4897 N 0 0 0 0 0 0 -2.0695 1.9819 -6.6521 H 0 0 0 0 0 0 0.0352 0.8229 -5.3530 H 0 0 0 0 0 0 -3.4723 3.3328 -4.7706 H 0 0 0 0 0 0 -1.5202 1.6640 -1.1884 H 0 0 0 0 0 0 0.2626 0.0127 0.0310 H 0 0 0 0 0 0 1.1509 1.5268 0.0179 H 0 0 0 0 0 0 -0.7106 2.6675 1.2923 H 0 0 0 0 0 0 -1.0571 -0.2714 1.9973 H 0 0 0 0 0 0 -2.6511 -0.6914 4.2821 H 0 0 0 0 0 0 -2.9208 4.5062 5.2073 H 0 0 0 0 0 0 -3.7299 3.4942 6.3397 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04628496 > -26.5933 > 8.7611e-05 > 1 > ZINC04628496-1008 $$$$ ZINC04633147 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.1878 2.3906 0.0760 C 0 0 0 0 0 0 -0.6145 1.6136 0.9623 O 0 0 0 0 0 0 -0.2053 1.4382 2.2680 C 0 0 0 0 0 0 -0.8925 0.7236 3.1692 C 0 0 0 0 0 0 -0.3510 0.6187 4.5095 C 0 0 0 0 0 0 0.8064 1.2353 4.8645 C 0 0 0 0 0 0 1.5652 2.0036 3.8465 C 0 0 0 0 0 0 3.0214 2.7499 4.1696 S 0 0 0 0 0 0 1.0004 2.0607 2.6134 N 0 0 0 0 0 0 1.4968 2.5780 1.9075 H 0 0 0 0 0 0 1.3742 1.1470 6.1334 N 0 0 0 0 0 0 0.8039 1.0522 7.3462 C 0 0 0 0 0 0 -0.5576 1.3079 7.5921 C 0 0 0 0 0 0 -0.9729 1.1744 8.9186 C 0 0 0 0 0 0 -0.1352 0.8296 9.9010 N 0 0 0 0 0 0 1.1237 0.6382 9.5464 C 0 0 0 0 0 0 1.6469 0.7289 8.3375 N 0 0 0 0 0 0 1.9827 0.3027 10.5451 N 0 0 0 0 0 0 -2.2412 1.3856 9.2748 N 0 0 0 0 0 0 1.1792 1.9548 -0.0572 H 0 0 0 0 0 0 0.2863 3.4214 0.4201 H 0 0 0 0 0 0 -0.2893 2.4189 -0.9037 H 0 0 0 0 0 0 -1.8222 0.2414 2.9027 H 0 0 0 0 0 0 -0.8871 0.0128 5.2248 H 0 0 0 0 0 0 2.3684 1.3372 6.1690 H 0 0 0 0 0 0 -1.2361 1.6109 6.8122 H 0 0 0 0 0 0 2.8740 -0.0738 10.2699 H 0 0 0 0 0 0 1.5717 -0.0010 11.4115 H 0 0 0 0 0 0 -2.4607 1.3968 10.2591 H 0 0 0 0 0 0 -2.9010 1.8209 8.6514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04633147 > -155.928 > 6.61445e-05 > 1 > ZINC04633147-1009 $$$$ ZINC04633152 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.2151 1.5612 -5.9556 C 0 0 0 0 0 0 4.3875 0.1690 -6.0856 C 0 0 0 0 0 0 4.1682 -0.6755 -4.9793 C 0 0 0 0 0 0 3.7754 -0.1266 -3.7419 C 0 0 0 0 0 0 3.6024 1.2652 -3.6087 C 0 0 0 0 0 0 3.8233 2.1103 -4.7185 C 0 0 0 0 0 0 3.1882 1.8140 -2.2794 C 0 0 0 0 0 0 3.0738 3.0286 -2.1055 O 0 0 0 0 0 0 2.9725 0.8947 -1.3059 N 0 0 0 0 0 0 3.1877 -0.4986 -1.5420 N 0 0 0 0 0 0 3.5578 -0.9841 -2.6408 N 0 0 0 0 0 0 2.4698 1.2208 0.0356 C 0 0 0 0 0 0 1.1767 2.0319 0.0857 C 0 0 0 0 0 0 1.1888 3.3994 0.4199 C 0 0 0 0 0 0 0.0591 4.1253 0.5038 N 0 0 0 0 0 0 -1.0598 3.4841 0.2387 C 0 0 0 0 0 0 -1.2083 2.2160 -0.1056 N 0 0 0 0 0 0 -0.0881 1.4899 -0.1815 C 0 0 0 0 0 0 -0.2582 0.2112 -0.5255 N 0 0 0 0 0 0 -2.1965 4.2201 0.3237 N 0 0 0 0 0 0 4.3836 2.2091 -6.8040 H 0 0 0 0 0 0 4.6884 -0.2512 -7.0344 H 0 0 0 0 0 0 4.3016 -1.7429 -5.0825 H 0 0 0 0 0 0 3.6920 3.1792 -4.6201 H 0 0 0 0 0 0 3.2522 1.7740 0.5572 H 0 0 0 0 0 0 2.3202 0.3101 0.6180 H 0 0 0 0 0 0 2.1128 3.9144 0.6378 H 0 0 0 0 0 0 0.5099 -0.3067 -0.9193 H 0 0 0 0 0 0 -1.1786 -0.0403 -0.8522 H 0 0 0 0 0 0 -2.0789 5.2190 0.3292 H 0 0 0 0 0 0 -3.0139 3.8317 -0.1145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04633152 > -116.605 > 9.68743e-05 > 1 > ZINC04633152-1010 $$$$ ZINC04633152 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.8892 1.3569 -6.1334 C 0 0 0 0 0 0 4.8583 0.3403 -6.0265 C 0 0 0 0 0 0 5.0583 -0.3171 -4.7969 C 0 0 0 0 0 0 4.2878 0.0435 -3.6733 C 0 0 0 0 0 0 3.3181 1.0594 -3.7755 C 0 0 0 0 0 0 3.1189 1.7174 -5.0098 C 0 0 0 0 0 0 2.5181 1.4151 -2.5623 C 0 0 0 0 0 0 1.6560 2.2950 -2.6234 O 0 0 0 0 0 0 2.8035 0.7127 -1.4313 N 0 0 0 0 0 0 3.8124 -0.3016 -1.4442 N 0 0 0 0 0 0 4.4972 -0.6224 -2.4477 N 0 0 0 0 0 0 2.1765 0.8606 -0.1022 C 0 0 0 0 0 0 1.0662 1.8985 0.0865 C 0 0 0 0 0 0 1.3716 3.1975 0.5173 C 0 0 0 0 0 0 -0.8631 3.7971 0.3536 C 0 0 0 0 0 0 -1.2194 2.5879 -0.0562 N 0 0 0 0 0 0 -0.2794 1.6471 -0.2084 C 0 0 0 0 0 0 -0.7163 0.4582 -0.6361 N 0 0 0 0 0 0 -1.8521 4.7325 0.4756 N 0 0 0 0 0 0 3.7376 1.8599 -7.0783 H 0 0 0 0 0 0 5.4489 0.0642 -6.8887 H 0 0 0 0 0 0 5.8032 -1.0967 -4.7200 H 0 0 0 0 0 0 2.3769 2.4985 -5.0993 H 0 0 0 0 0 0 2.9705 1.0868 0.6112 H 0 0 0 0 0 0 1.7921 -0.1139 0.2033 H 0 0 0 0 0 0 2.3765 3.5254 0.7522 H 0 0 0 0 0 0 -0.0730 -0.2004 -1.0467 H 0 0 0 0 0 0 -1.6653 0.3944 -0.9734 H 0 0 0 0 0 0 -1.6253 5.7089 0.5650 H 0 0 0 0 0 0 -2.7655 4.4950 0.1169 H 0 0 0 0 0 0 0.3922 4.1219 0.6542 N 0 3 0 0 0 0 0.6576 5.0565 0.9742 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 31 2 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC04633152 > -68.8632 > 0.000135871 > 1 > ZINC04633152-1011 $$$$ ZINC04633234 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.2227 11.1372 1.2117 C 0 0 0 0 0 0 -7.0113 10.0159 1.5347 C 0 0 0 0 0 0 -6.4273 8.7354 1.5890 C 0 0 0 0 0 0 -5.0521 8.5724 1.3207 C 0 0 0 0 0 0 -4.2646 9.6972 0.9968 C 0 0 0 0 0 0 -4.8495 10.9775 0.9429 C 0 0 0 0 0 0 -4.4274 7.1912 1.3726 C 0 0 0 0 0 0 -4.5810 6.4389 0.0447 C 0 0 0 0 0 0 -3.9581 5.0840 0.0899 C 0 0 0 0 0 0 -4.4746 4.0082 0.6177 N 0 0 0 0 0 0 -2.0826 5.5225 -0.8870 H 0 0 0 0 0 0 -3.5148 3.0165 0.4316 C 0 0 0 0 0 0 -2.4213 3.5488 -0.2147 C 0 0 0 0 0 0 -2.7038 4.8743 -0.4301 N 0 0 0 0 0 0 -1.2742 2.8975 -0.5748 N 0 0 0 0 0 0 -2.2987 0.0147 0.6557 H 0 0 0 0 0 0 -1.2683 1.6221 -0.2435 C 0 0 0 0 0 0 -2.3182 0.9893 0.4092 N 0 0 0 0 0 0 -3.5011 1.6245 0.7912 C 0 0 0 0 0 0 -4.3588 0.9566 1.3655 O 0 0 0 0 0 0 -0.1871 0.9064 -0.5572 N 0 0 0 0 0 0 -6.6712 12.1193 1.1710 H 0 0 0 0 0 0 -8.0647 10.1375 1.7414 H 0 0 0 0 0 0 -7.0390 7.8794 1.8368 H 0 0 0 0 0 0 -3.2103 9.5847 0.7893 H 0 0 0 0 0 0 -4.2447 11.8379 0.6961 H 0 0 0 0 0 0 -4.8903 6.6177 2.1773 H 0 0 0 0 0 0 -3.3717 7.2798 1.6315 H 0 0 0 0 0 0 -4.1383 7.0136 -0.7693 H 0 0 0 0 0 0 -5.6383 6.3221 -0.1965 H 0 0 0 0 0 0 -0.0956 -0.0738 -0.3438 H 0 0 0 0 0 0 0.5634 1.3877 -1.0321 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 31 1 0 0 0 M END > ZINC04633234 > -30.6832 > 0.000131167 > 1 > ZINC04633234-1012 $$$$ ZINC04633627 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.4430 -6.9219 -1.8478 C 0 0 0 0 0 0 3.3111 -6.7151 -0.4944 C 0 0 0 0 0 0 3.3450 -5.3460 -0.2275 N 0 0 0 0 0 0 3.4944 -4.7606 -1.4114 C 0 0 0 0 0 0 3.5579 -5.6555 -2.3996 N 0 0 0 0 0 0 3.6716 -5.4206 -3.3744 H 0 0 0 0 0 0 3.6099 -3.0368 -1.7242 S 0 0 0 0 0 0 3.3520 -2.4215 -0.0335 C 0 0 0 0 0 0 3.4157 -0.9007 -0.0262 C 0 0 0 0 0 0 4.6842 -0.2839 -0.0631 C 0 0 0 0 0 0 4.8024 1.1182 -0.0621 C 0 0 0 0 0 0 3.6482 1.9187 -0.0239 C 0 0 0 0 0 0 2.3771 1.3126 0.0081 C 0 0 0 0 0 0 2.2456 -0.0999 0.0076 C 0 0 0 0 0 0 0.9711 -0.7000 0.0389 N 0 0 0 0 0 0 -0.0761 0.0594 0.0646 C 0 0 0 0 0 0 -0.0215 1.4518 0.0664 N 0 0 0 0 0 0 -0.8594 2.0028 0.0875 H 0 0 0 0 0 0 1.1287 2.1420 0.0407 C 0 0 0 0 0 0 1.1525 3.3727 0.0425 O 0 0 0 0 0 0 -1.3559 -0.4417 0.0945 N 0 0 0 0 0 0 6.0127 1.6898 -0.0988 N 0 0 0 0 0 0 3.4640 -7.8295 -2.4336 H 0 0 0 0 0 0 3.1959 -7.4365 0.3023 H 0 0 0 0 0 0 4.1287 -2.8202 0.6196 H 0 0 0 0 0 0 2.4020 -2.7895 0.3536 H 0 0 0 0 0 0 5.5680 -0.9037 -0.0957 H 0 0 0 0 0 0 3.7243 2.9966 -0.0205 H 0 0 0 0 0 0 -2.2083 0.0930 0.1151 H 0 0 0 0 0 0 -1.5107 -1.4393 0.0947 H 0 0 0 0 0 0 6.0994 2.6816 -0.2658 H 0 0 0 0 0 0 6.8298 1.1354 -0.3072 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC04633627 > -55.6678 > 3.63436e-05 > 1 > ZINC04633627-1013 $$$$ ZINC04633700 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1137 -2.1120 0.6563 C 0 0 0 0 0 0 1.1846 -1.9712 0.5960 N 0 0 0 0 0 0 1.3468 -0.6432 0.2265 C 0 0 0 0 0 0 2.4734 0.1759 -0.0242 C 0 0 0 0 0 0 2.2770 1.4640 -0.3819 N 0 0 0 0 0 0 1.0292 1.9235 -0.4906 C 0 0 0 0 0 0 -0.1247 1.2941 -0.2871 N 0 0 0 0 0 0 0.0862 -0.0049 0.0745 C 0 0 0 0 0 0 -0.8519 -0.9802 0.3695 N 0 0 0 0 0 0 -2.3014 -0.8420 0.3330 C 0 0 1 0 0 0 -2.5306 0.2024 0.5527 H 0 0 0 0 0 0 -2.8621 -1.1685 -1.0672 C 0 0 0 0 0 0 -2.9899 -2.6829 -1.2976 C 0 0 0 0 0 0 -3.9203 -3.3482 -0.2588 C 0 0 2 0 0 0 -4.9496 -3.0981 -0.5216 H 0 0 0 0 0 0 -3.7004 -2.7845 1.1403 C 0 0 0 0 0 0 -2.9766 -1.6825 1.4053 C 0 0 0 0 0 0 -3.7802 -4.8810 -0.2900 C 0 0 0 0 0 0 -4.7305 -5.4783 0.5690 O 0 0 0 0 0 0 0.9168 3.2279 -0.8606 N 0 0 0 0 0 0 3.7298 -0.2745 0.0771 N 0 0 0 0 0 0 -0.5755 -3.0556 0.9134 H 0 0 0 0 0 0 -3.8483 -0.7136 -1.1707 H 0 0 0 0 0 0 -2.2414 -0.7130 -1.8406 H 0 0 0 0 0 0 -1.9984 -3.1341 -1.2581 H 0 0 0 0 0 0 -3.3662 -2.8733 -2.3033 H 0 0 0 0 0 0 -4.1752 -3.3192 1.9514 H 0 0 0 0 0 0 -2.8670 -1.3452 2.4264 H 0 0 0 0 0 0 -3.9403 -5.2532 -1.3033 H 0 0 0 0 0 0 -2.7765 -5.1852 0.0108 H 0 0 0 0 0 0 -4.6719 -6.4191 0.4882 H 0 0 0 0 0 0 0.0136 3.6685 -0.7893 H 0 0 0 0 0 0 1.7456 3.8005 -0.8570 H 0 0 0 0 0 0 3.8746 -1.2377 0.3428 H 0 0 0 0 0 0 4.4989 0.3447 -0.1212 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04633700 > 10_S_9_17_12_11 > 14_R_18_16_13_15 > -28.8177 > 0.000112853 > 1 > 10_S_9_17_12_11 > 14_R_18_16_13_15 > 10_S_9_17_12_11 > 14_R_18_16_13_15 > ZINC04633700-1014 $$$$ ZINC04633739 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.8164 5.8387 1.0891 C 0 0 0 0 0 0 -2.7197 5.1398 -0.2712 C 0 0 1 0 0 0 -1.9184 5.5783 -0.8661 H 0 0 0 0 0 0 -2.5119 3.6421 -0.1170 C 0 0 0 0 0 0 -1.2421 3.0542 0.0666 C 0 0 0 0 0 0 -1.2742 1.6563 0.2183 C 0 0 0 0 0 0 -2.4058 0.9433 0.1867 N 0 0 0 0 0 0 -3.5201 1.6245 0.0023 C 0 0 0 0 0 0 -3.6583 2.9246 -0.1465 N 0 0 0 0 0 0 -4.6671 0.9042 -0.0347 N 0 0 0 0 0 0 -0.1586 0.9490 0.4066 N 0 0 0 0 0 0 0.0043 3.8397 0.1027 C 0 0 0 0 0 0 0.6361 4.1255 1.3327 C 0 0 0 0 0 0 1.8239 4.8807 1.3702 C 0 0 0 0 0 0 2.3939 5.3567 0.1754 C 0 0 0 0 0 0 1.7747 5.0744 -1.0559 C 0 0 0 0 0 0 0.5871 4.3186 -1.0912 C 0 0 0 0 0 0 3.8482 6.2817 0.2199 Cl 0 0 0 0 0 0 -3.9383 5.3570 -0.9392 O 0 0 0 0 0 0 -1.8957 5.7116 1.6583 H 0 0 0 0 0 0 -2.9864 6.9084 0.9680 H 0 0 0 0 0 0 -3.6343 5.4327 1.6851 H 0 0 0 0 0 0 -4.6142 -0.0430 0.3009 H 0 0 0 0 0 0 -5.5296 1.4094 0.0760 H 0 0 0 0 0 0 -0.2099 -0.0543 0.3309 H 0 0 0 0 0 0 0.7369 1.3848 0.2520 H 0 0 0 0 0 0 0.2104 3.7639 2.2583 H 0 0 0 0 0 0 2.3002 5.0953 2.3157 H 0 0 0 0 0 0 2.2135 5.4379 -1.9736 H 0 0 0 0 0 0 0.1256 4.1073 -2.0458 H 0 0 0 0 0 0 -4.3587 4.5013 -0.8328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04633739 > 2_S_19_4_1_3 > -156.397 > 0.000101664 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC04633739-1015 $$$$ ZINC04633918 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 8.6441 -0.2558 -0.6836 C 0 0 0 0 0 0 7.3949 -0.6057 -0.2872 C 0 0 0 0 0 0 7.1398 -1.8455 0.2648 N 0 0 0 0 0 0 6.2017 -2.0902 0.5551 H 0 0 0 0 0 0 8.1431 -2.7883 0.4399 C 0 0 0 0 0 0 7.9106 -3.8859 0.9299 O 0 0 0 0 0 0 9.4168 -2.4200 0.0310 N 0 0 0 0 0 0 10.1568 -3.0933 0.1512 H 0 0 0 0 0 0 9.7573 -1.1913 -0.5339 C 0 0 0 0 0 0 10.9205 -0.9714 -0.8603 O 0 0 0 0 0 0 6.1967 0.3214 -0.4161 C 0 0 0 0 0 0 4.6227 -0.3768 0.1871 S 0 0 0 0 0 0 3.4134 0.8820 -0.0733 C 0 0 0 0 0 0 2.0750 0.7060 0.2712 C 0 0 0 0 0 0 1.1918 1.7848 0.0168 C 0 0 0 0 0 0 -0.0990 1.4603 0.4114 N 0 0 0 0 0 0 0.0483 0.2223 0.8805 C 0 0 0 0 0 0 1.2906 -0.2885 0.8325 N 0 0 0 0 0 0 1.5711 -1.2065 1.1453 H 0 0 0 0 0 0 1.5825 2.9352 -0.5269 N 0 0 0 0 0 0 2.8882 2.9752 -0.8100 C 0 0 0 0 0 0 3.8202 2.0357 -0.6216 N 0 0 0 0 0 0 8.8301 0.7175 -1.1141 H 0 0 0 0 0 0 6.0752 0.5979 -1.4644 H 0 0 0 0 0 0 6.4016 1.2418 0.1324 H 0 0 0 0 0 0 -0.7917 -0.3337 1.2763 H 0 0 0 0 0 0 3.2385 3.8963 -1.2530 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 M END > ZINC04633918 > -124.695 > 0.000161713 > 1 > ZINC04633918-1016 $$$$ ZINC04642032 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.1613 -0.6063 -0.4946 C 0 0 0 0 0 0 -0.9098 0.2144 -0.0315 C 0 0 0 0 0 0 -0.5330 1.5139 0.1911 C 0 0 0 0 0 0 1.1677 1.7472 -0.1387 S 0 0 0 0 0 0 1.3441 0.0778 -0.6093 C 0 0 0 0 0 0 -1.3559 2.6189 0.6749 C 0 0 0 0 0 0 -2.2831 2.4454 1.6228 N 0 0 0 0 0 0 -2.8926 3.6710 1.7894 N 0 0 0 0 0 0 -2.2932 4.4772 0.9158 C 0 0 0 0 0 0 -1.3368 3.8797 0.1889 N 0 0 0 0 0 0 -0.5659 4.4202 -0.8359 N 0 0 0 0 0 0 -0.4754 5.7912 -1.0706 C 0 0 0 0 0 0 0.1681 6.2187 -2.1820 C 0 0 0 0 0 0 0.4229 7.6143 -2.5085 C 0 0 0 0 0 0 0.6060 8.5275 -1.7048 O 0 0 0 0 0 0 0.4978 7.8071 -3.8321 N 0 0 0 0 0 0 0.7805 9.0713 -4.3452 N 0 0 0 0 0 0 -1.1251 6.7095 -0.0207 C 0 0 0 0 0 0 -2.7271 6.1477 0.6293 S 0 0 0 0 0 0 0.0274 -1.6561 -0.7161 H 0 0 0 0 0 0 -1.9098 -0.1647 0.1268 H 0 0 0 0 0 0 2.3080 -0.2987 -0.9237 H 0 0 0 0 0 0 -0.0349 3.7531 -1.3767 H 0 0 0 0 0 0 0.5765 5.4765 -2.8517 H 0 0 0 0 0 0 0.3501 7.0482 -4.4808 H 0 0 0 0 0 0 -0.0941 9.5737 -4.4880 H 0 0 0 0 0 0 1.2974 9.5840 -3.6289 H 0 0 0 0 0 0 -0.4290 6.8370 0.8090 H 0 0 0 0 0 0 -1.3213 7.7040 -0.4171 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC04642032 > 28.0741 > 0.00020907 > 1 > ZINC04642032-1017 $$$$ ZINC03889145 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.5906 -3.8962 -1.4165 C 0 0 0 0 0 0 2.6649 -2.3792 -1.3654 C 0 0 0 0 0 0 3.7516 -1.7980 -1.3731 O 0 0 0 0 0 0 1.4355 -1.8172 -1.3044 O 0 0 0 0 0 0 1.4937 -0.4094 -1.3166 N 0 0 0 0 0 0 0.3332 0.1544 -1.1796 C 0 0 0 0 0 0 -0.9286 -0.6498 -1.1115 C 0 0 0 0 0 0 -1.9056 -0.5113 -0.0753 C 0 0 0 0 0 0 -2.9320 -1.2858 -0.2996 N 0 0 0 0 0 0 -2.6216 -1.9419 -1.4999 O 0 0 0 0 0 0 -1.3763 -1.5164 -1.9906 N 0 0 0 0 0 0 -1.8741 0.3335 1.0452 N 0 0 0 0 0 0 0.1285 1.5290 -1.1057 N 0 0 0 0 0 0 0.9338 2.6065 -1.1988 C 0 0 0 0 0 0 2.2706 2.5887 -0.7377 C 0 0 0 0 0 0 3.0737 3.7411 -0.8377 C 0 0 0 0 0 0 2.5477 4.9224 -1.3932 C 0 0 0 0 0 0 1.2162 4.9494 -1.8484 C 0 0 0 0 0 0 0.4123 3.7971 -1.7498 C 0 0 0 0 0 0 1.9442 -4.2127 -2.2345 H 0 0 0 0 0 0 3.5833 -4.3175 -1.5730 H 0 0 0 0 0 0 2.1892 -4.2839 -0.4810 H 0 0 0 0 0 0 -0.9747 0.6438 1.3865 H 0 0 0 0 0 0 -2.5612 0.1476 1.7620 H 0 0 0 0 0 0 -0.8394 1.8154 -1.0913 H 0 0 0 0 0 0 2.6986 1.6956 -0.3048 H 0 0 0 0 0 0 4.0959 3.7150 -0.4886 H 0 0 0 0 0 0 3.1662 5.8052 -1.4714 H 0 0 0 0 0 0 0.8122 5.8552 -2.2770 H 0 0 0 0 0 0 -0.6047 3.8422 -2.1117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03889145 > 23.812 > 9.27182e-05 > 1 > ZINC03889145-1018 $$$$ ZINC03890175 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.4841 3.0721 2.1806 C 0 0 0 0 0 0 -1.0970 3.4082 3.4053 C 0 0 0 0 0 0 -1.9924 2.5068 4.0164 C 0 0 0 0 0 0 -2.2788 1.2690 3.4050 C 0 0 0 0 0 0 -1.6679 0.9293 2.1803 C 0 0 0 0 0 0 -0.7660 1.8295 1.5792 C 0 0 0 0 0 0 -0.0257 1.4208 0.0012 S 0 0 0 0 0 0 -0.0085 -0.0417 -0.1417 O 0 0 0 0 0 0 1.2215 2.1848 -0.1414 O 0 0 0 0 0 0 -1.1989 2.0691 -1.2290 C 0 0 0 0 0 0 -0.6790 1.7820 -2.6427 C 0 0 0 0 0 0 -1.5889 2.2849 -3.7487 C 0 0 0 0 0 0 -2.6966 2.8967 -3.5067 N 0 0 0 0 0 0 -3.3297 3.2467 -4.7454 O 0 0 0 0 0 0 -1.1222 2.0276 -5.0123 N 0 0 0 0 0 0 -2.7424 2.9209 5.5122 Cl 0 0 0 0 0 0 0.2051 3.7540 1.7028 H 0 0 0 0 0 0 -0.8813 4.3556 3.8777 H 0 0 0 0 0 0 -2.9661 0.5820 3.8771 H 0 0 0 0 0 0 -1.8782 -0.0170 1.7023 H 0 0 0 0 0 0 -2.1622 1.5916 -1.0595 H 0 0 0 0 0 0 -1.3075 3.1387 -1.0593 H 0 0 0 0 0 0 0.3059 2.2368 -2.7601 H 0 0 0 0 0 0 -0.5397 0.7063 -2.7604 H 0 0 0 0 0 0 -4.1160 3.6808 -4.4464 H 0 0 0 0 0 0 -0.2677 1.5557 -5.2558 H 0 0 0 0 0 0 -1.6884 2.3405 -5.7889 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC03890175 > -61.909 > 0.000161428 > 1 > ZINC03890175-1019 $$$$ ZINC03890396 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.4798 1.6626 -0.0272 C 0 0 0 0 0 0 1.0065 1.8745 -0.0187 C 0 0 0 0 0 0 -0.0564 1.0386 0.1670 C 0 0 0 0 0 0 -1.1897 1.8942 0.0472 C 0 0 0 0 0 0 -0.8246 3.1490 -0.1920 N 0 0 0 0 0 0 0.5739 3.1428 -0.2352 O 0 0 0 0 0 0 -2.5721 1.3552 0.1889 C 0 0 0 0 0 0 -2.8130 0.1646 0.4177 O 0 0 0 0 0 0 -3.5008 2.3375 0.0354 O 0 0 0 0 0 0 -4.8268 1.8671 0.1537 N 0 0 0 0 0 0 -5.6596 2.8430 0.0181 C 0 0 0 0 0 0 -7.0957 2.5515 0.0931 C 0 0 0 0 0 0 -8.2085 3.3010 0.3822 C 0 0 0 0 0 0 -9.3296 2.4262 0.3017 C 0 0 0 0 0 0 -8.8064 1.2073 -0.0273 C 0 0 0 0 0 0 -7.4538 1.2558 -0.1575 O 0 0 0 0 0 0 -9.5649 0.0063 -0.2190 N 0 3 0 0 0 0 -10.7822 0.0598 -0.0682 O 0 0 0 0 0 0 -8.9591 -1.0132 -0.5283 O 0 5 0 0 0 0 -5.3462 4.1664 -0.2207 N 0 0 0 0 0 0 2.9030 1.9491 -0.9898 H 0 0 0 0 0 0 2.9584 2.2640 0.7455 H 0 0 0 0 0 0 2.7254 0.6166 0.1547 H 0 0 0 0 0 0 -0.0481 -0.0236 0.3595 H 0 0 0 0 0 0 -8.2116 4.3518 0.6304 H 0 0 0 0 0 0 -10.3750 2.6461 0.4643 H 0 0 0 0 0 0 -4.3857 4.4635 -0.3189 H 0 0 0 0 0 0 -6.0207 4.8928 -0.3932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03890396 > 17.3803 > 0.000140938 > 1 > ZINC03890396-1020 $$$$ ZINC03890492 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.8036 6.6377 -0.6981 C 0 0 0 0 0 0 -4.9157 7.4830 -0.8828 C 0 0 0 0 0 0 -5.3358 8.3318 0.1583 C 0 0 0 0 0 0 -4.6426 8.3376 1.3834 C 0 0 0 0 0 0 -3.5299 7.4930 1.5698 C 0 0 0 0 0 0 -3.1104 6.6341 0.5312 C 0 0 0 0 0 0 -1.9019 5.7354 0.7195 C 0 0 0 0 0 0 -2.0986 4.4659 0.1168 O 0 0 0 0 0 0 -0.9275 3.7078 0.2927 N 0 0 0 0 0 0 -1.1187 2.5102 -0.1500 C 0 0 0 0 0 0 -0.0027 1.5214 -0.0864 C 0 0 0 0 0 0 1.4013 1.8230 -0.0668 C 0 0 0 0 0 0 2.1041 0.7225 -0.0204 N 0 0 0 0 0 0 1.1521 -0.3079 -0.0173 O 0 0 0 0 0 0 -0.1500 0.2165 -0.0647 N 0 0 0 0 0 0 2.0393 3.0720 -0.0984 N 0 0 0 0 0 0 -2.2954 2.0510 -0.7114 N 0 0 0 0 0 0 -6.4040 9.1438 -0.0191 F 0 0 0 0 0 0 -3.4814 5.9891 -1.5002 H 0 0 0 0 0 0 -5.4486 7.4845 -1.8219 H 0 0 0 0 0 0 -4.9683 8.9930 2.1774 H 0 0 0 0 0 0 -3.0036 7.5067 2.5132 H 0 0 0 0 0 0 -1.7014 5.6101 1.7854 H 0 0 0 0 0 0 -1.0357 6.2332 0.2793 H 0 0 0 0 0 0 1.4926 3.9161 0.0007 H 0 0 0 0 0 0 3.0348 3.1349 0.0472 H 0 0 0 0 0 0 -2.4525 1.0904 -0.9744 H 0 0 0 0 0 0 -3.1038 2.6535 -0.7487 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03890492 > 20.2568 > 0.000166912 > 1 > ZINC03890492-1021 $$$$ ZINC03890648 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.2846 1.6247 0.3132 C 0 0 0 0 0 0 -1.2708 3.0274 0.1971 C 0 0 0 0 0 0 -0.0523 3.7235 0.0357 C 0 0 0 0 0 0 1.1528 2.9847 -0.0091 C 0 0 0 0 0 0 1.1557 1.5755 0.1065 C 0 0 0 0 0 0 -0.0772 0.9027 0.2681 C 0 0 0 0 0 0 2.4238 0.8189 0.0594 N 0 3 0 0 0 0 2.3715 -0.4034 0.1573 O 0 0 0 0 0 0 3.4709 1.4441 -0.0742 O 0 5 0 0 0 0 -0.0415 5.1894 -0.0895 C 0 0 0 0 0 0 -1.1097 6.0423 -0.2431 C 0 0 0 0 0 0 -0.6322 7.7147 -0.3474 S 0 0 0 0 0 0 1.0434 7.2091 -0.1941 C 0 0 0 0 0 0 1.1730 5.8869 -0.0496 N 0 0 0 0 0 0 2.2015 8.1627 -0.1679 C 0 0 0 0 0 0 2.5283 8.7691 -1.5330 C 0 0 0 0 0 0 1.8755 8.4853 -2.6073 N 0 0 0 0 0 0 2.4246 9.2163 -3.7130 O 0 0 0 0 0 0 3.5868 9.6495 -1.5147 N 0 0 0 0 0 0 -2.2219 1.1016 0.4380 H 0 0 0 0 0 0 -2.2064 3.5644 0.2383 H 0 0 0 0 0 0 2.0917 3.5046 -0.1361 H 0 0 0 0 0 0 -0.0981 -0.1741 0.3585 H 0 0 0 0 0 0 -2.1560 5.7916 -0.3082 H 0 0 0 0 0 0 1.9693 8.9608 0.5369 H 0 0 0 0 0 0 3.0779 7.6381 0.2136 H 0 0 0 0 0 0 1.9004 8.8945 -4.4328 H 0 0 0 0 0 0 4.1609 9.9000 -0.7283 H 0 0 0 0 0 0 3.8457 10.0656 -2.3995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03890648 > -11.9794 > 0.000199579 > 1 > ZINC03890648-1022 $$$$ ZINC03890682 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.1994 4.1130 -0.1059 C 0 0 0 0 0 0 1.0632 3.4922 0.0712 C 0 0 0 0 0 0 2.2381 4.2908 0.1639 C 0 0 0 0 0 0 2.1602 5.7000 0.0818 C 0 0 0 0 0 0 0.8955 6.2813 -0.0930 C 0 0 0 0 0 0 -0.2453 5.5131 -0.1838 C 0 0 0 0 0 0 -1.3241 6.3189 -0.3493 O 0 0 0 0 0 0 -0.8252 7.6322 -0.3604 C 0 0 0 0 0 0 0.5697 7.5947 -0.1986 O 0 0 0 0 0 0 3.7886 3.5582 0.3784 Cl 0 0 0 0 0 0 1.1659 1.9771 0.1617 C 0 0 0 0 0 0 -0.0949 1.3298 0.0552 O 0 0 0 0 0 0 0.1166 -0.0572 0.1486 N 0 0 0 0 0 0 -1.0149 -0.6752 0.0831 C 0 0 0 0 0 0 -1.0367 -2.1662 0.1502 C 0 0 0 0 0 0 0.0390 -3.0506 -0.2016 C 0 0 0 0 0 0 -0.3210 -4.2958 -0.0362 N 0 0 0 0 0 0 -1.6456 -4.2257 0.4204 O 0 0 0 0 0 0 -2.0677 -2.8900 0.5219 N 0 0 0 0 0 0 1.3238 -2.7400 -0.6715 N 0 0 0 0 0 0 -2.2459 -0.0649 -0.0686 N 0 0 0 0 0 0 -1.1083 3.5360 -0.1806 H 0 0 0 0 0 0 3.0463 6.3126 0.1512 H 0 0 0 0 0 0 -1.0709 8.1093 -1.3100 H 0 0 0 0 0 0 -1.2732 8.2011 0.4552 H 0 0 0 0 0 0 1.6330 1.7193 1.1145 H 0 0 0 0 0 0 1.8279 1.6290 -0.6338 H 0 0 0 0 0 0 1.6424 -1.7811 -0.6478 H 0 0 0 0 0 0 2.0223 -3.4639 -0.7363 H 0 0 0 0 0 0 -2.3137 0.9404 -0.0994 H 0 0 0 0 0 0 -3.1225 -0.5628 -0.0487 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03890682 > 28.3507 > 0.000140846 > 1 > ZINC03890682-1023 $$$$ ZINC03890915 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.9149 7.4826 -0.8824 C 0 0 0 0 0 0 -3.8017 6.6390 -0.6982 C 0 0 0 0 0 0 -3.1222 6.6190 0.5385 C 0 0 0 0 0 0 -3.5566 7.4595 1.5857 C 0 0 0 0 0 0 -4.6696 8.3025 1.4019 C 0 0 0 0 0 0 -5.3494 8.3136 0.1688 C 0 0 0 0 0 0 -5.1981 9.3237 2.6872 Cl 0 0 0 0 0 0 -1.9126 5.7235 0.7272 C 0 0 0 0 0 0 -2.1022 4.4581 0.1140 O 0 0 0 0 0 0 -0.9296 3.7024 0.2903 N 0 0 0 0 0 0 -1.1146 2.5076 -0.1624 C 0 0 0 0 0 0 0.0039 1.5216 -0.1005 C 0 0 0 0 0 0 1.4069 1.8273 -0.0684 C 0 0 0 0 0 0 2.1128 0.7285 -0.0276 N 0 0 0 0 0 0 1.1639 -0.3047 -0.0408 O 0 0 0 0 0 0 -0.1394 0.2162 -0.0922 N 0 0 0 0 0 0 2.0413 3.0784 -0.0835 N 0 0 0 0 0 0 -2.2870 2.0492 -0.7336 N 0 0 0 0 0 0 -5.4344 7.4934 -1.8295 H 0 0 0 0 0 0 -3.4668 6.0034 -1.5061 H 0 0 0 0 0 0 -3.0417 7.4613 2.5351 H 0 0 0 0 0 0 -6.2022 8.9618 0.0312 H 0 0 0 0 0 0 -1.7172 5.5907 1.7932 H 0 0 0 0 0 0 -1.0456 6.2272 0.2955 H 0 0 0 0 0 0 1.4908 3.9186 0.0265 H 0 0 0 0 0 0 3.0345 3.1418 0.0771 H 0 0 0 0 0 0 -2.4401 1.0897 -1.0032 H 0 0 0 0 0 0 -3.0972 2.6493 -0.7693 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03890915 > 19.3424 > 0.000267415 > 1 > ZINC03890915-1024 $$$$ ZINC03890931 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.0258 -3.6955 0.2118 C 0 0 0 0 0 0 5.8008 -2.3941 0.3430 C 0 0 0 0 0 0 7.1761 -2.4473 0.6548 C 0 0 0 0 0 0 7.9250 -1.2633 0.7834 C 0 0 0 0 0 0 7.3016 -0.0170 0.5966 C 0 0 0 0 0 0 5.9311 0.0448 0.2844 C 0 0 0 0 0 0 5.1669 -1.1391 0.1628 C 0 0 0 0 0 0 3.8549 -1.1026 -0.1487 N 0 0 0 0 0 0 2.8124 -0.2134 0.0942 C 0 0 0 0 0 0 2.9374 0.9256 0.7026 N 0 0 0 0 0 0 1.7139 1.6042 0.8715 O 0 0 0 0 0 0 1.8822 2.8324 1.4144 C 0 0 0 0 0 0 2.9419 3.3557 1.7633 O 0 0 0 0 0 0 0.5607 3.5660 1.5720 C 0 0 0 0 0 0 1.4900 -0.6838 -0.4253 C 0 0 0 0 0 0 0.9186 -1.9534 -0.0988 C 0 0 0 0 0 0 -0.1996 -2.1389 -0.7456 N 0 0 0 0 0 0 -0.3660 -0.9686 -1.5012 O 0 0 0 0 0 0 0.7065 -0.0857 -1.2925 N 0 0 0 0 0 0 1.4276 -2.9411 0.7594 N 0 0 0 0 0 0 4.6039 -3.7960 -0.7884 H 0 0 0 0 0 0 5.6687 -4.5587 0.3868 H 0 0 0 0 0 0 4.2170 -3.7342 0.9415 H 0 0 0 0 0 0 7.6685 -3.3983 0.7983 H 0 0 0 0 0 0 8.9776 -1.3104 1.0233 H 0 0 0 0 0 0 7.8726 0.8953 0.6913 H 0 0 0 0 0 0 5.4801 1.0160 0.1383 H 0 0 0 0 0 0 3.5746 -1.9960 -0.5248 H 0 0 0 0 0 0 -0.0612 3.0636 2.3119 H 0 0 0 0 0 0 0.7348 4.5908 1.8988 H 0 0 0 0 0 0 0.0282 3.5884 0.6216 H 0 0 0 0 0 0 0.7679 -3.6672 1.0019 H 0 0 0 0 0 0 1.9879 -2.6194 1.5372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03890931 > 18.3136 > 0.000215475 > 1 > ZINC03890931-1025 $$$$ ZINC03891037 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.1962 1.2260 -0.8888 C 0 0 0 0 0 0 -1.2566 1.7282 -0.1112 C 0 0 0 0 0 0 -1.1079 2.9448 0.5801 C 0 0 0 0 0 0 0.1036 3.6585 0.4922 C 0 0 0 0 0 0 1.1911 3.1639 -0.2926 C 0 0 0 0 0 0 1.0155 1.9390 -0.9772 C 0 0 0 0 0 0 2.2612 4.1210 -0.1669 C 0 0 0 0 0 0 1.7790 5.1509 0.6848 C 0 0 0 0 0 0 0.4795 4.8657 1.0780 N 0 0 0 0 0 0 -0.0831 5.4429 1.6840 H 0 0 0 0 0 0 2.5041 6.2467 1.0475 N 0 0 0 0 0 0 3.7180 6.2046 0.4868 C 0 0 0 0 0 0 4.2410 5.2666 -0.3225 N 0 0 0 0 0 0 3.5030 4.1955 -0.6653 N 0 0 0 0 0 0 4.7535 7.5898 0.9036 S 0 0 0 0 0 0 6.1786 7.3535 -0.2152 C 0 0 0 0 0 0 7.2418 8.4352 -0.1767 C 0 0 0 0 0 0 8.2644 8.3827 -0.9559 N 0 0 0 0 0 0 9.1074 9.5186 -0.7184 O 0 0 0 0 0 0 7.0194 9.4398 0.7346 N 0 0 0 0 0 0 -0.3108 0.2917 -1.4195 H 0 0 0 0 0 0 -2.1848 1.1788 -0.0455 H 0 0 0 0 0 0 -1.9255 3.3250 1.1753 H 0 0 0 0 0 0 1.8263 1.5489 -1.5755 H 0 0 0 0 0 0 6.6520 6.3989 0.0186 H 0 0 0 0 0 0 5.8071 7.2761 -1.2379 H 0 0 0 0 0 0 9.8105 9.3682 -1.3339 H 0 0 0 0 0 0 6.2169 9.4865 1.3427 H 0 0 0 0 0 0 7.6903 10.1899 0.8073 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03891037 > -25.7207 > 0.000134835 > 1 > ZINC03891037-1026 $$$$ ZINC03891520 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -8.0861 8.8009 -0.1540 C 0 0 0 0 0 0 -6.5786 9.5617 0.5084 S 0 0 0 0 0 0 -5.2762 8.3668 0.4574 C 0 0 0 0 0 0 -3.9891 8.7521 0.8762 C 0 0 0 0 0 0 -2.9266 7.8272 0.8493 C 0 0 0 0 0 0 -3.1376 6.5036 0.4044 C 0 0 0 0 0 0 -4.4339 6.1242 -0.0146 C 0 0 0 0 0 0 -5.4982 7.0477 0.0107 C 0 0 0 0 0 0 -2.0088 5.5464 0.3836 C 0 0 0 0 0 0 -2.1016 4.3269 0.0400 N 0 0 0 0 0 0 -0.8478 3.6369 0.1054 N 0 0 0 0 0 0 -1.0030 2.3523 0.1732 C 0 0 0 0 0 0 0.2116 1.4844 0.2313 C 0 0 0 0 0 0 1.5077 1.8010 -0.2998 C 0 0 0 0 0 0 2.3434 0.8201 -0.0827 N 0 0 0 0 0 0 1.5841 -0.1513 0.5869 O 0 0 0 0 0 0 0.2606 0.2848 0.7639 N 0 0 0 0 0 0 1.9248 2.9572 -0.9750 N 0 0 0 0 0 0 -2.2089 1.6739 0.1765 N 0 0 0 0 0 0 -7.9303 8.4696 -1.1808 H 0 0 0 0 0 0 -8.3857 7.9473 0.4542 H 0 0 0 0 0 0 -8.9005 9.5254 -0.1490 H 0 0 0 0 0 0 -3.8170 9.7622 1.2189 H 0 0 0 0 0 0 -1.9458 8.1431 1.1748 H 0 0 0 0 0 0 -4.6167 5.1174 -0.3618 H 0 0 0 0 0 0 -6.4741 6.7257 -0.3158 H 0 0 0 0 0 0 -1.0437 5.9601 0.6947 H 0 0 0 0 0 0 1.3060 3.7581 -0.9645 H 0 0 0 0 0 0 2.9083 3.1261 -1.1124 H 0 0 0 0 0 0 -2.2879 0.6757 0.2931 H 0 0 0 0 0 0 -3.0764 2.1848 0.1449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03891520 > 22.1341 > 0.000131805 > 1 > ZINC03891520-1027 $$$$ ZINC03891993 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.4771 6.9585 -0.0377 C 0 0 0 0 0 0 -5.3615 8.3446 0.1774 C 0 0 0 0 0 0 -4.1030 8.9068 0.4635 C 0 0 0 0 0 0 -2.9585 8.0885 0.5361 C 0 0 0 0 0 0 -3.0685 6.6943 0.3224 C 0 0 0 0 0 0 -4.3351 6.1371 0.0343 C 0 0 0 0 0 0 -1.8315 5.8113 0.4002 C 0 0 0 0 0 0 -2.1152 4.4344 0.1872 O 0 0 0 0 0 0 -0.9059 3.7218 0.2740 N 0 0 0 0 0 0 -1.1316 2.4602 0.1204 C 0 0 0 0 0 0 0.0136 1.5038 0.1622 C 0 0 0 0 0 0 1.3873 1.8066 -0.1281 C 0 0 0 0 0 0 2.1262 0.7356 -0.0078 N 0 0 0 0 0 0 1.2273 -0.2778 0.3567 O 0 0 0 0 0 0 -0.0805 0.2257 0.4497 N 0 0 0 0 0 0 1.9651 3.0289 -0.5026 N 0 0 0 0 0 0 -2.3736 1.8972 -0.1061 N 0 0 0 0 0 0 -1.4315 8.8177 0.8875 Cl 0 0 0 0 0 0 -6.4418 6.5242 -0.2584 H 0 0 0 0 0 0 -6.2362 8.9764 0.1226 H 0 0 0 0 0 0 -4.0120 9.9705 0.6280 H 0 0 0 0 0 0 -4.4376 5.0755 -0.1339 H 0 0 0 0 0 0 -1.3748 5.9443 1.3831 H 0 0 0 0 0 0 -1.1143 6.1606 -0.3452 H 0 0 0 0 0 0 1.4171 3.8759 -0.4404 H 0 0 0 0 0 0 2.9685 3.1216 -0.5284 H 0 0 0 0 0 0 -2.5361 0.9032 -0.1528 H 0 0 0 0 0 0 -3.1971 2.4782 -0.1222 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03891993 > 21.1352 > 9.38365e-05 > 1 > ZINC03891993-1028 $$$$ ZINC03892047 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4023 0.9111 -0.0523 C 0 0 0 0 0 0 1.0818 1.6161 -0.0403 C 0 0 0 0 0 0 0.7703 2.9572 -0.0350 C 0 0 0 0 0 0 -0.6618 3.0870 -0.0233 C 0 0 0 0 0 0 -1.5859 4.1615 -0.0137 C 0 0 0 0 0 0 -2.9769 3.9289 -0.0030 C 0 0 0 0 0 0 -3.4779 2.6131 -0.0018 C 0 0 0 0 0 0 -2.5856 1.5253 -0.0111 C 0 0 0 0 0 0 -1.2004 1.7660 -0.0217 C 0 0 0 0 0 0 -0.1137 0.9118 -0.0322 N 0 0 0 0 0 0 -0.1615 -0.0957 -0.0339 H 0 0 0 0 0 0 1.6995 4.0965 -0.0401 C 0 0 0 0 0 0 2.9748 3.9400 -0.0507 N 0 0 0 0 0 0 3.7286 5.0313 -0.0545 N 0 0 0 0 0 0 5.1165 4.9807 -0.0657 C 0 0 0 0 0 0 5.7587 3.8539 -0.0731 N 0 0 0 0 0 0 7.1398 3.8642 -0.0842 N 0 3 0 0 0 0 7.7420 3.8655 0.9847 O 0 0 0 0 0 0 7.7248 3.8699 -1.1625 O 0 5 0 0 0 0 5.6996 6.2362 -0.0678 N 0 0 0 0 0 0 2.9789 1.1855 -0.9365 H 0 0 0 0 0 0 2.9930 1.1818 0.8236 H 0 0 0 0 0 0 2.2836 -0.1723 -0.0536 H 0 0 0 0 0 0 -1.2217 5.1767 -0.0145 H 0 0 0 0 0 0 -3.6643 4.7637 0.0042 H 0 0 0 0 0 0 -4.5453 2.4397 0.0064 H 0 0 0 0 0 0 -2.9650 0.5149 -0.0102 H 0 0 0 0 0 0 1.2651 5.0970 -0.0346 H 0 0 0 0 0 0 3.2523 5.9185 -0.0488 H 0 0 0 0 0 0 5.2142 7.1191 -0.0620 H 0 0 0 0 0 0 6.7032 6.3676 -0.0755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03892047 > 18.0991 > 4.59478e-05 > 1 > ZINC03892047-1029 $$$$ ZINC03912155 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.1053 -3.7335 1.6072 C 0 0 0 0 0 0 -1.0534 -2.6501 1.7186 C 0 0 0 0 0 0 0.0320 -2.7846 2.5146 C 0 0 0 0 0 0 1.0197 -1.7137 2.5920 C 0 0 0 0 0 0 2.0319 -1.7431 3.2861 O 0 0 0 0 0 0 0.7513 -0.6374 1.8255 N 0 0 0 0 0 0 1.4220 0.1059 1.9114 H 0 0 0 0 0 0 -0.3814 -0.5239 1.0060 C 0 0 0 0 0 0 -1.2418 -1.4926 0.9557 N 0 0 0 0 0 0 -0.4330 0.6752 0.2953 N 0 0 0 0 0 0 -1.4363 1.3176 -0.4192 C 0 0 0 0 0 0 -2.6905 1.0322 -0.2879 N 0 0 0 0 0 0 -3.6419 1.7196 -1.0446 C 0 0 0 0 0 0 -4.2032 2.9205 -0.5640 C 0 0 0 0 0 0 -5.1754 3.5989 -1.3219 C 0 0 0 0 0 0 -5.5969 3.0737 -2.5592 C 0 0 0 0 0 0 -5.0545 1.8623 -3.0491 C 0 0 0 0 0 0 -4.0775 1.1915 -2.2778 C 0 0 0 0 0 0 -5.4983 1.3087 -4.3440 N 0 3 0 0 0 0 -4.9520 0.2922 -4.7606 O 0 0 0 0 0 0 -6.3843 1.9008 -4.9529 O 0 5 0 0 0 0 -0.9825 2.3111 -1.2675 N 0 0 0 0 0 0 -2.9912 -3.3657 1.0876 H 0 0 0 0 0 0 -1.7141 -4.5859 1.0517 H 0 0 0 0 0 0 -2.4117 -4.0748 2.5962 H 0 0 0 0 0 0 0.1765 -3.6799 3.1009 H 0 0 0 0 0 0 0.4222 1.1931 0.3073 H 0 0 0 0 0 0 -3.8925 3.3174 0.3922 H 0 0 0 0 0 0 -5.6047 4.5176 -0.9491 H 0 0 0 0 0 0 -6.3475 3.6001 -3.1313 H 0 0 0 0 0 0 -3.6609 0.2583 -2.6298 H 0 0 0 0 0 0 -1.6589 2.8243 -1.8175 H 0 0 0 0 0 0 -0.0401 2.4551 -1.5926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03912155 > -11.4517 > 0.000133816 > 1 > ZINC03912155-1030 $$$$ ZINC04441000 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -3.3401 2.3169 0.5317 C 0 0 0 0 0 0 -2.2470 1.5028 0.8847 C 0 0 0 0 0 0 -1.0586 1.5343 0.1270 C 0 0 0 0 0 0 -0.9799 2.3869 -0.9953 C 0 0 0 0 0 0 -2.0717 3.2019 -1.3483 C 0 0 0 0 0 0 -3.2641 3.1690 -0.5959 C 0 0 0 0 0 0 -4.3159 4.0324 -1.0055 N 0 0 0 0 0 0 -5.6252 3.9988 -0.6998 C 0 0 0 0 0 0 -6.1507 3.1557 0.0225 O 0 0 0 0 0 0 -6.5078 5.0879 -1.3120 C 0 0 0 0 0 0 -5.6336 6.1053 -2.4991 Cl 0 0 0 0 0 0 -0.0335 0.7299 0.4741 N 0 0 0 0 0 0 1.3323 0.9481 0.5965 C 0 0 0 0 0 0 1.8529 2.1158 0.3866 N 0 0 0 0 0 0 3.2208 2.2798 0.5113 N 0 3 0 0 0 0 3.9241 2.1530 -0.4854 O 0 0 0 0 0 0 3.6890 2.5515 1.6121 O 0 5 0 0 0 0 2.0319 -0.1916 0.9561 N 0 0 0 0 0 0 -4.2244 2.2769 1.1495 H 0 0 0 0 0 0 -2.3335 0.8665 1.7533 H 0 0 0 0 0 0 -0.0795 2.4223 -1.5922 H 0 0 0 0 0 0 -1.9820 3.8482 -2.2092 H 0 0 0 0 0 0 -4.0663 4.7561 -1.6644 H 0 0 0 0 0 0 -7.3577 4.6296 -1.8178 H 0 0 0 0 0 0 -6.8911 5.7354 -0.5236 H 0 0 0 0 0 0 -0.4040 -0.1188 0.8675 H 0 0 0 0 0 0 1.6531 -1.1231 1.0330 H 0 0 0 0 0 0 3.0342 -0.1923 1.1016 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04441000 > 2.44719 > 5.22809e-05 > 1 > ZINC04441000-1031 $$$$ ZINC04467148 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.0624 3.1758 -0.2971 C 0 0 0 0 0 0 -3.4412 3.4672 -0.3002 C 0 0 0 0 0 0 -4.3782 2.4217 -0.1944 C 0 0 0 0 0 0 -3.9449 1.0871 -0.0867 C 0 0 0 0 0 0 -2.5662 0.7961 -0.0848 C 0 0 0 0 0 0 -1.6146 1.8358 -0.1795 C 0 0 0 0 0 0 -0.2440 1.4610 -0.1849 N 0 0 0 0 0 0 0.8517 2.2033 0.0550 C 0 0 0 0 0 0 0.8343 3.3975 0.3408 O 0 0 0 0 0 0 2.2031 1.4913 -0.0272 C 0 0 0 0 0 0 2.0426 -0.2779 -0.2576 Cl 0 0 0 0 0 0 -6.1361 2.7778 -0.1809 S 0 0 0 0 0 0 -6.3119 4.1537 -0.6819 O 0 0 0 0 0 0 -6.7946 1.6708 -0.8919 O 0 0 0 0 0 0 -6.5000 2.6668 1.4565 N 0 0 0 0 0 0 -6.3236 3.6431 2.2815 C 0 0 0 0 0 0 -5.9002 4.9157 1.9788 N 0 0 0 0 0 0 -6.5756 3.4598 3.6187 N 0 0 0 0 0 0 -1.3688 3.9977 -0.3932 H 0 0 0 0 0 0 -3.7824 4.4880 -0.3855 H 0 0 0 0 0 0 -4.6784 0.2975 -0.0068 H 0 0 0 0 0 0 -2.2498 -0.2338 -0.0025 H 0 0 0 0 0 0 -0.0485 0.4820 -0.3402 H 0 0 0 0 0 0 2.7798 1.8935 -0.8600 H 0 0 0 0 0 0 2.7657 1.6652 0.8901 H 0 0 0 0 0 0 -5.8883 5.2332 1.0131 H 0 0 0 0 0 0 -5.8265 5.6817 2.6292 H 0 0 0 0 0 0 -6.9227 2.5789 3.9715 H 0 0 0 0 0 0 -6.4761 4.1537 4.3421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC04467148 > -3.61094 > 0.000136466 > 1 > ZINC04467148-1032 $$$$ ZINC04467263 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5353 2.1888 3.4936 C 0 0 0 0 0 0 -3.0122 2.4561 4.7925 C 0 0 0 0 0 0 -2.7740 1.5392 5.8340 C 0 0 0 0 0 0 -2.0659 0.3505 5.5748 C 0 0 0 0 0 0 -1.5883 0.0824 4.2763 C 0 0 0 0 0 0 -1.7998 1.0090 3.2319 C 0 0 0 0 0 0 -1.3116 0.6917 1.8447 C 0 0 0 0 0 0 -1.6456 -0.3780 1.3379 O 0 0 0 0 0 0 -0.5372 1.5982 1.2012 N 0 0 0 0 0 0 -0.2288 1.4625 -0.2306 C 0 0 0 0 0 0 -0.5226 2.7821 -0.9760 C 0 0 0 0 0 0 0.1287 3.9314 -0.3452 N 0 0 0 0 0 0 -0.2079 4.0416 1.0725 C 0 0 0 0 0 0 0.1435 2.7450 1.8247 C 0 0 0 0 0 0 1.3946 4.3270 -0.7581 C 0 0 0 0 0 0 2.3082 3.4650 -1.0727 N 0 0 0 0 0 0 3.5541 3.9226 -1.4577 N 0 3 0 0 0 0 4.4252 4.0498 -0.6037 O 0 0 0 0 0 0 3.7556 4.1707 -2.6419 O 0 5 0 0 0 0 1.5220 5.7014 -0.7767 N 0 0 0 0 0 0 -3.3573 1.8686 7.4228 Cl 0 0 0 0 0 0 -2.7417 2.8897 2.6974 H 0 0 0 0 0 0 -3.5693 3.3599 4.9922 H 0 0 0 0 0 0 -1.8960 -0.3585 6.3721 H 0 0 0 0 0 0 -1.0588 -0.8397 4.0793 H 0 0 0 0 0 0 -0.7923 0.6594 -0.7090 H 0 0 0 0 0 0 0.8225 1.1919 -0.3355 H 0 0 0 0 0 0 -0.2098 2.6982 -2.0187 H 0 0 0 0 0 0 -1.5979 2.9629 -0.9983 H 0 0 0 0 0 0 0.3198 4.8833 1.5250 H 0 0 0 0 0 0 -1.2719 4.2605 1.1684 H 0 0 0 0 0 0 1.2193 2.5707 1.7680 H 0 0 0 0 0 0 -0.0654 2.8627 2.8867 H 0 0 0 0 0 0 2.3497 6.1916 -1.0876 H 0 0 0 0 0 0 0.7483 6.3233 -0.5978 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04467263 > 26.9374 > 0.000119043 > 1 > ZINC04467263-1033 $$$$ ZINC04467264 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.4369 7.2699 -2.8338 C 0 0 0 0 0 0 -0.8761 7.7619 -2.7652 C 0 0 0 0 0 0 -1.9335 6.8441 -2.6645 C 0 0 0 0 0 0 -1.7479 5.5118 -2.6148 N 0 0 0 0 0 0 -0.4823 5.0303 -2.6610 C 0 0 0 0 0 0 0.6354 5.8812 -2.7860 C 0 0 0 0 0 0 -0.2824 3.5353 -2.6813 C 0 0 0 0 0 0 0.4059 3.0431 -3.5780 O 0 0 0 0 0 0 -0.8485 2.7845 -1.7033 N 0 0 0 0 0 0 -0.8078 1.3190 -1.7403 C 0 0 0 0 0 0 0.0144 0.7732 -0.5637 C 0 0 0 0 0 0 -0.4422 1.2936 0.7258 N 0 0 0 0 0 0 -0.6447 2.7424 0.7692 C 0 0 0 0 0 0 -1.4185 3.2885 -0.4455 C 0 0 0 0 0 0 0.0058 0.6765 1.8846 C 0 0 0 0 0 0 1.2304 0.2747 2.0087 N 0 0 0 0 0 0 1.6183 -0.3296 3.1897 N 0 3 0 0 0 0 2.0742 0.3681 4.0898 O 0 0 0 0 0 0 1.5075 -1.5465 3.2971 O 0 5 0 0 0 0 -0.9960 0.5613 2.8279 N 0 0 0 0 0 0 1.2754 7.9445 -2.9289 H 0 0 0 0 0 0 -1.0730 8.8230 -2.8029 H 0 0 0 0 0 0 -2.9560 7.1888 -2.6198 H 0 0 0 0 0 0 1.6302 5.4640 -2.8610 H 0 0 0 0 0 0 -0.4090 0.9261 -2.6773 H 0 0 0 0 0 0 -1.8300 0.9437 -1.6786 H 0 0 0 0 0 0 -0.0378 -0.3172 -0.5574 H 0 0 0 0 0 0 1.0664 1.0318 -0.6978 H 0 0 0 0 0 0 0.3356 3.2194 0.8218 H 0 0 0 0 0 0 -1.1673 3.0214 1.6857 H 0 0 0 0 0 0 -1.4341 4.3740 -0.3671 H 0 0 0 0 0 0 -2.4610 2.9725 -0.3931 H 0 0 0 0 0 0 -0.8793 0.1183 3.7290 H 0 0 0 0 0 0 -1.9510 0.8302 2.6481 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04467264 > 3.34832 > 7.17596e-05 > 1 > ZINC04467264-1034 $$$$ ZINC04632034 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.1312 -0.6705 0.0389 C 0 0 0 0 0 0 -2.4207 -0.1186 -0.0917 C 0 0 0 0 0 0 -2.6027 1.2815 -0.0588 C 0 0 0 0 0 0 -1.4713 2.0850 0.1511 C 0 0 0 0 0 0 -0.1992 1.5546 0.2629 C 0 0 0 0 0 0 -0.0228 0.1840 0.2051 C 0 0 0 0 0 0 0.6757 2.5873 0.4226 N 0 0 0 0 0 0 1.6787 2.5607 0.5377 H 0 0 0 0 0 0 0.0100 3.8044 0.4481 C 0 0 0 0 0 0 -1.3143 3.4818 0.2913 C 0 0 0 0 0 0 -2.6556 4.1835 0.2968 C 0 0 0 0 0 0 -3.7748 3.4792 -0.5195 C 0 0 0 0 0 0 -3.8928 1.9736 -0.2355 C 0 0 0 0 0 0 -4.9903 1.4181 -0.2317 O 0 0 0 0 0 0 0.7787 5.0511 0.6442 C 0 0 0 0 0 0 0.1721 6.1254 0.6653 O 0 0 0 0 0 0 2.1528 4.8417 0.7880 N 0 0 0 0 0 0 2.9692 5.8247 0.9714 C 0 0 0 0 0 0 2.6827 7.1655 1.0562 N 0 0 0 0 0 0 4.3039 5.5507 1.1049 N 0 0 0 0 0 0 -0.9942 -1.7424 0.0026 H 0 0 0 0 0 0 -3.2783 -0.7626 -0.2354 H 0 0 0 0 0 0 0.9668 -0.2368 0.2968 H 0 0 0 0 0 0 -2.5337 5.1994 -0.0801 H 0 0 0 0 0 0 -2.9936 4.2970 1.3275 H 0 0 0 0 0 0 -3.5673 3.5858 -1.5839 H 0 0 0 0 0 0 -4.7370 3.9575 -0.3373 H 0 0 0 0 0 0 1.7127 7.4614 0.9677 H 0 0 0 0 0 0 3.3246 7.9259 1.2000 H 0 0 0 0 0 0 4.6474 4.6038 1.0622 H 0 0 0 0 0 0 5.0317 6.2296 1.2515 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04632034 > -47.1776 > 0.000100731 > 1 > ZINC04632034-1035 $$$$