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